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 1bn8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLGHQTLGS NDGWGAYSTG TTGGSKASSS NVYTVSNRNQ LVSALGKETN DATA SEQUENCE TTPKIIYIKG TIDMNVDDNL KPLGLNDYKD PEYDLDKYLK AYDPSTWGKK DATA SEQUENCE EPSGTQEEAR ARSQKNQKAR VMVDIPANTT IVGSGTNAKV VGGNFQIKSD DATA SEQUENCE NVIIRNIEFQ DAYDYFPQWD PTDGSSGNWN SQYDNITING GTHIWIDHCT DATA SEQUENCE FNDGSRPDST SPKYYGRKYQ HHDGQTDASN GANYITMSYN YYHDHDKSSI DATA SEQUENCE FGSSDSKTSD DGKLKITLHH NRYKNIVQRA PRVRFGQVHV YNNYYEGSTS DATA SEQUENCE SSSYPFSYAW GIGKSSKIYA QNNVIDVPGL SAAKTISVFS GGTALYDSGT DATA SEQUENCE LLNGTQINAS AANGLSSSVG WTPSLHGSID ASANVKSNVI NQAGAGKLN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.642 177.584 0.097 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.062 19.000 0.103 0.000 0.831 2 D N 1.155 121.636 120.400 0.134 0.000 2.372 2 D HA 0.284 4.924 4.640 0.001 0.000 0.243 2 D C 1.179 177.594 176.300 0.191 0.000 1.297 2 D CA -0.467 53.630 54.000 0.161 0.000 0.958 2 D CB 0.350 41.268 40.800 0.197 0.000 1.114 2 D HN 0.417 nan 8.370 nan 0.000 0.496 3 L N 0.290 121.611 121.223 0.163 0.000 2.043 3 L HA 0.017 4.357 4.340 0.001 0.000 0.212 3 L C 2.293 179.221 176.870 0.096 0.000 1.075 3 L CA 2.488 57.400 54.840 0.120 0.000 0.752 3 L CB -1.107 41.013 42.059 0.101 0.000 0.891 3 L HN 0.705 nan 8.230 nan 0.000 0.432 4 G N -2.600 106.273 108.800 0.122 0.000 2.443 4 G HA2 -0.262 3.699 3.960 0.001 0.000 0.219 4 G HA3 -0.262 3.699 3.960 0.001 0.000 0.219 4 G C 1.023 175.788 174.900 -0.224 0.000 1.131 4 G CA 0.925 45.929 45.100 -0.159 0.000 0.775 4 G HN 0.599 nan 8.290 nan 0.000 0.547 5 H N -0.608 118.505 119.070 0.071 0.000 2.586 5 H HA 0.286 4.843 4.556 0.001 0.000 0.273 5 H C 0.960 176.340 175.328 0.086 0.000 0.997 5 H CA -0.262 55.827 56.048 0.067 0.000 1.177 5 H CB 0.388 30.189 29.762 0.065 0.000 1.471 5 H HN 0.321 nan 8.280 nan 0.000 0.538 6 Q N 1.148 121.062 119.800 0.190 0.000 2.340 6 Q HA 0.221 4.561 4.340 0.001 0.000 0.249 6 Q C 0.219 176.372 176.000 0.255 0.000 0.957 6 Q CA 0.053 55.981 55.803 0.208 0.000 0.882 6 Q CB 1.204 30.074 28.738 0.220 0.000 1.235 6 Q HN 0.348 nan 8.270 nan 0.000 0.439 7 T N -1.306 113.386 114.554 0.231 0.000 2.926 7 T HA 0.522 4.872 4.350 0.001 0.000 0.289 7 T C -0.591 174.144 174.700 0.059 0.000 1.054 7 T CA -1.044 61.175 62.100 0.199 0.000 1.015 7 T CB 0.876 69.799 68.868 0.091 0.000 1.167 7 T HN 0.393 nan 8.240 nan 0.000 0.526 8 L N 2.154 123.272 121.223 -0.175 0.000 2.410 8 L HA 0.549 4.890 4.340 0.001 0.000 0.273 8 L C 0.993 177.655 176.870 -0.348 0.000 1.152 8 L CA 0.412 54.817 54.840 -0.725 0.000 0.855 8 L CB -0.148 41.474 42.059 -0.729 0.000 1.129 8 L HN 1.027 nan 8.230 nan 0.000 0.463 9 G N 2.679 111.286 108.800 -0.322 0.000 2.559 9 G HA2 0.145 4.106 3.960 0.001 0.000 0.235 9 G HA3 0.145 4.106 3.960 0.001 0.000 0.235 9 G C 0.900 175.734 174.900 -0.109 0.000 1.266 9 G CA 0.166 45.186 45.100 -0.134 0.000 0.847 9 G HN 1.040 nan 8.290 nan 0.000 0.583 10 S N 0.219 115.878 115.700 -0.068 0.000 2.507 10 S HA -0.137 4.333 4.470 0.001 0.000 0.235 10 S C 1.391 175.959 174.600 -0.054 0.000 0.988 10 S CA 1.184 59.348 58.200 -0.060 0.000 0.944 10 S CB -0.141 63.028 63.200 -0.053 0.000 0.762 10 S HN 0.772 nan 8.310 nan 0.000 0.526 11 N N -0.194 118.476 118.700 -0.050 0.000 2.194 11 N HA 0.111 4.851 4.740 0.001 0.000 0.231 11 N C -0.893 174.606 175.510 -0.018 0.000 1.247 11 N CA -0.263 52.754 53.050 -0.055 0.000 0.884 11 N CB -0.266 38.171 38.487 -0.084 0.000 1.146 11 N HN 0.156 nan 8.380 nan 0.000 0.516 12 D N 1.597 121.994 120.400 -0.004 0.000 2.558 12 D HA 0.409 5.050 4.640 0.001 0.000 0.221 12 D C 0.821 177.197 176.300 0.126 0.000 1.143 12 D CA 0.860 54.898 54.000 0.063 0.000 1.010 12 D CB -0.409 40.389 40.800 -0.003 0.000 1.068 12 D HN 0.525 nan 8.370 nan 0.000 0.511 13 G N 1.850 110.754 108.800 0.174 0.000 2.782 13 G HA2 -0.306 3.654 3.960 0.001 0.000 0.228 13 G HA3 -0.306 3.654 3.960 0.001 0.000 0.228 13 G C 0.861 175.894 174.900 0.221 0.000 1.372 13 G CA -0.161 45.078 45.100 0.233 0.000 0.862 13 G HN 0.492 nan 8.290 nan 0.000 0.547 14 W N 0.470 121.935 121.300 0.276 0.000 2.364 14 W HA 0.064 4.724 4.660 0.000 0.000 0.281 14 W C 2.658 179.340 176.519 0.271 0.000 1.219 14 W CA 0.923 58.426 57.345 0.263 0.000 1.220 14 W CB -0.130 29.455 29.460 0.209 0.000 1.127 14 W HN 0.882 nan 8.180 nan 0.000 0.556 15 G N 0.073 109.139 108.800 0.443 0.000 2.462 15 G HA2 -0.216 3.744 3.960 0.001 0.000 0.220 15 G HA3 -0.216 3.744 3.960 0.001 0.000 0.220 15 G C 1.495 176.591 174.900 0.327 0.000 1.121 15 G CA 0.957 46.269 45.100 0.354 0.000 0.758 15 G HN 0.295 nan 8.290 nan 0.000 0.559 16 A N -0.851 122.109 122.820 0.233 0.000 2.238 16 A HA 0.352 4.672 4.320 0.001 0.000 0.208 16 A C 0.793 178.469 177.584 0.154 0.000 1.177 16 A CA -0.501 51.614 52.037 0.130 0.000 0.804 16 A CB -0.355 18.668 19.000 0.039 0.000 0.823 16 A HN 0.373 nan 8.150 nan 0.000 0.482 17 Y N 1.572 121.952 120.300 0.132 0.000 2.683 17 Y HA 0.188 4.739 4.550 0.001 0.000 0.340 17 Y C 1.613 177.508 175.900 -0.008 0.000 1.245 17 Y CA 0.689 58.800 58.100 0.019 0.000 1.485 17 Y CB 0.483 38.858 38.460 -0.141 0.000 1.328 17 Y HN 0.751 nan 8.280 nan 0.000 0.603 18 S N 1.052 116.290 115.700 -0.770 0.000 4.150 18 S HA -0.445 4.025 4.470 0.001 0.000 0.541 18 S C 1.300 175.745 174.600 -0.259 0.000 1.860 18 S CA 2.354 60.250 58.200 -0.507 0.000 4.226 18 S CB -2.313 60.689 63.200 -0.331 0.000 0.445 18 S HN 1.368 nan 8.310 nan 0.000 0.470 19 T N 0.964 115.367 114.554 -0.252 0.000 3.113 19 T HA 0.460 4.811 4.350 0.001 0.000 0.263 19 T C 2.230 176.736 174.700 -0.323 0.000 1.143 19 T CA 1.195 63.119 62.100 -0.293 0.000 1.090 19 T CB -1.297 67.383 68.868 -0.313 0.000 0.922 19 T HN 2.453 nan 8.240 nan 0.000 0.521 20 G N 0.706 109.320 108.800 -0.310 0.000 2.752 20 G HA2 -0.139 3.821 3.960 0.001 0.000 0.234 20 G HA3 -0.139 3.821 3.960 0.001 0.000 0.234 20 G C -0.405 174.420 174.900 -0.125 0.000 1.367 20 G CA -0.316 44.715 45.100 -0.114 0.000 0.879 20 G HN 0.654 nan 8.290 nan 0.000 0.563 21 T N 0.429 114.990 114.554 0.012 0.000 2.912 21 T HA 0.577 4.927 4.350 0.001 0.000 0.326 21 T C 1.182 175.927 174.700 0.075 0.000 1.080 21 T CA 0.482 62.634 62.100 0.087 0.000 1.000 21 T CB 1.119 70.104 68.868 0.195 0.000 1.008 21 T HN 1.360 nan 8.240 nan 0.000 0.473 22 T N -0.539 114.050 114.554 0.058 0.000 3.044 22 T HA 0.475 4.825 4.350 0.001 0.000 0.260 22 T C 1.540 176.292 174.700 0.088 0.000 1.019 22 T CA 0.260 62.399 62.100 0.066 0.000 0.921 22 T CB 0.013 68.897 68.868 0.026 0.000 1.053 22 T HN 0.831 nan 8.240 nan 0.000 0.533 23 G N 1.600 110.461 108.800 0.102 0.000 2.652 23 G HA2 -0.161 3.799 3.960 0.001 0.000 0.318 23 G HA3 -0.161 3.799 3.960 0.001 0.000 0.318 23 G C 0.799 175.727 174.900 0.046 0.000 1.295 23 G CA 0.099 45.252 45.100 0.089 0.000 0.999 23 G HN 1.231 nan 8.290 nan 0.000 0.548 24 G N -0.381 108.430 108.800 0.018 0.000 3.609 24 G HA2 0.488 4.448 3.960 0.001 0.000 0.280 24 G HA3 0.488 4.448 3.960 0.001 0.000 0.280 24 G C 1.524 176.406 174.900 -0.031 0.000 1.155 24 G CA 1.310 46.406 45.100 -0.006 0.000 0.876 24 G HN 1.703 nan 8.290 nan 0.000 0.535 25 S N 0.431 116.130 115.700 -0.000 0.000 2.419 25 S HA -0.094 4.376 4.470 0.001 0.000 0.235 25 S C 1.692 176.346 174.600 0.090 0.000 1.019 25 S CA 0.828 59.045 58.200 0.027 0.000 0.982 25 S CB -0.077 63.172 63.200 0.083 0.000 0.789 25 S HN 0.368 nan 8.310 nan 0.000 0.490 26 K N 1.642 122.078 120.400 0.060 0.000 2.437 26 K HA 0.427 4.748 4.320 0.001 0.000 0.198 26 K C 0.498 177.130 176.600 0.054 0.000 1.024 26 K CA 0.127 56.453 56.287 0.065 0.000 1.148 26 K CB 0.084 32.609 32.500 0.041 0.000 0.860 26 K HN 0.488 nan 8.250 nan 0.000 0.515 27 A N 1.832 124.676 122.820 0.040 0.000 2.531 27 A HA 0.106 4.427 4.320 0.001 0.000 0.236 27 A C 0.628 178.236 177.584 0.041 0.000 1.062 27 A CA -0.184 51.866 52.037 0.022 0.000 0.760 27 A CB 0.181 19.170 19.000 -0.019 0.000 0.995 27 A HN 0.342 nan 8.150 nan 0.000 0.501 28 S N 1.386 117.096 115.700 0.017 0.000 2.624 28 S HA 0.292 4.763 4.470 0.001 0.000 0.263 28 S C 1.374 175.972 174.600 -0.004 0.000 1.287 28 S CA -0.035 58.173 58.200 0.014 0.000 0.990 28 S CB 0.863 64.066 63.200 0.005 0.000 0.950 28 S HN 1.520 nan 8.310 nan 0.000 0.561 29 S N 0.592 116.290 115.700 -0.002 0.000 2.419 29 S HA -0.163 4.308 4.470 0.001 0.000 0.235 29 S C 1.826 176.380 174.600 -0.077 0.000 1.019 29 S CA 1.145 59.334 58.200 -0.018 0.000 0.982 29 S CB -1.212 61.983 63.200 -0.008 0.000 0.789 29 S HN 1.097 nan 8.310 nan 0.000 0.490 30 S N 1.333 116.984 115.700 -0.082 0.000 2.562 30 S HA 0.142 4.613 4.470 0.001 0.000 0.221 30 S C 0.767 175.214 174.600 -0.255 0.000 0.975 30 S CA 0.205 58.333 58.200 -0.120 0.000 0.918 30 S CB -0.686 62.485 63.200 -0.047 0.000 0.772 30 S HN 0.650 nan 8.310 nan 0.000 0.531 31 N N 0.544 119.083 118.700 -0.268 0.000 2.328 31 N HA 0.312 5.052 4.740 0.001 0.000 0.247 31 N C -1.388 173.804 175.510 -0.530 0.000 1.165 31 N CA -0.148 52.676 53.050 -0.376 0.000 0.873 31 N CB 1.409 39.862 38.487 -0.057 0.000 1.125 31 N HN 0.153 nan 8.380 nan 0.000 0.513 32 V N 1.776 121.345 119.914 -0.575 0.000 2.334 32 V HA 0.371 4.492 4.120 0.001 0.000 0.281 32 V C -0.903 174.959 176.094 -0.386 0.000 1.016 32 V CA -0.608 61.505 62.300 -0.311 0.000 0.832 32 V CB -0.020 31.773 31.823 -0.050 0.000 0.999 32 V HN 0.131 nan 8.190 nan 0.000 0.439 33 Y N 1.602 121.958 120.300 0.095 0.000 2.524 33 Y HA 0.685 5.235 4.550 0.001 0.000 0.344 33 Y C 0.551 176.548 175.900 0.161 0.000 1.012 33 Y CA -0.966 57.191 58.100 0.095 0.000 1.068 33 Y CB 2.195 40.682 38.460 0.045 0.000 1.249 33 Y HN 0.416 nan 8.280 nan 0.000 0.468 34 T N 2.958 117.682 114.554 0.284 0.000 2.815 34 T HA 0.537 4.887 4.350 0.001 0.000 0.289 34 T C -0.908 173.880 174.700 0.148 0.000 1.000 34 T CA -0.723 61.504 62.100 0.212 0.000 0.958 34 T CB 0.490 69.428 68.868 0.117 0.000 0.944 34 T HN 0.566 nan 8.240 nan 0.000 0.442 35 V N 1.275 121.262 119.914 0.121 0.000 2.628 35 V HA 0.893 5.013 4.120 0.001 0.000 0.306 35 V C 0.403 176.527 176.094 0.049 0.000 1.045 35 V CA -0.716 61.626 62.300 0.069 0.000 0.905 35 V CB 1.996 33.845 31.823 0.044 0.000 0.997 35 V HN 0.849 nan 8.190 nan 0.000 0.436 36 S N 1.196 116.915 115.700 0.031 0.000 2.847 36 S HA 0.365 4.835 4.470 0.001 0.000 0.254 36 S C 0.072 174.679 174.600 0.012 0.000 1.039 36 S CA 0.100 58.311 58.200 0.018 0.000 1.113 36 S CB -0.715 62.493 63.200 0.014 0.000 1.092 36 S HN 1.369 nan 8.310 nan 0.000 0.620 37 N N 0.242 118.950 118.700 0.015 0.000 3.020 37 N HA 0.374 5.115 4.740 0.001 0.000 0.248 37 N C 0.083 175.603 175.510 0.018 0.000 1.480 37 N CA -1.115 51.943 53.050 0.013 0.000 0.874 37 N CB 0.677 39.170 38.487 0.010 0.000 1.433 37 N HN -0.114 nan 8.380 nan 0.000 0.530 38 R N -0.309 120.204 120.500 0.022 0.000 2.091 38 R HA -0.079 4.261 4.340 0.001 0.000 0.238 38 R C 0.599 176.907 176.300 0.013 0.000 1.136 38 R CA 1.739 57.856 56.100 0.028 0.000 0.959 38 R CB -0.432 29.890 30.300 0.037 0.000 0.856 38 R HN 0.587 nan 8.270 nan 0.000 0.437 39 N N 0.755 119.460 118.700 0.008 0.000 2.069 39 N HA -0.187 4.553 4.740 0.001 0.000 0.191 39 N C 1.757 177.257 175.510 -0.017 0.000 1.031 39 N CA 1.454 54.502 53.050 -0.003 0.000 0.852 39 N CB -0.285 38.203 38.487 0.001 0.000 1.018 39 N HN 0.409 nan 8.380 nan 0.000 0.423 40 Q N -0.028 119.764 119.800 -0.013 0.000 2.079 40 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 40 Q C 2.045 178.011 176.000 -0.057 0.000 0.974 40 Q CA 0.716 56.503 55.803 -0.027 0.000 0.840 40 Q CB -0.153 28.584 28.738 -0.000 0.000 0.898 40 Q HN 0.215 nan 8.270 nan 0.000 0.430 41 L N 0.165 121.367 121.223 -0.035 0.000 2.017 41 L HA -0.163 4.177 4.340 0.001 0.000 0.208 41 L C 2.118 178.933 176.870 -0.092 0.000 1.073 41 L CA 1.522 56.331 54.840 -0.052 0.000 0.745 41 L CB -0.550 41.508 42.059 -0.001 0.000 0.894 41 L HN -0.017 nan 8.230 nan 0.000 0.432 42 V N -0.803 119.073 119.914 -0.064 0.000 2.343 42 V HA -0.274 3.846 4.120 0.001 0.000 0.247 42 V C 2.588 178.624 176.094 -0.096 0.000 1.051 42 V CA 1.909 64.167 62.300 -0.070 0.000 1.036 42 V CB -0.667 31.135 31.823 -0.034 0.000 0.654 42 V HN 0.526 nan 8.190 nan 0.000 0.451 43 S N 0.073 115.712 115.700 -0.102 0.000 2.368 43 S HA -0.132 4.339 4.470 0.001 0.000 0.224 43 S C 2.189 176.648 174.600 -0.235 0.000 1.029 43 S CA 1.351 59.475 58.200 -0.128 0.000 0.988 43 S CB -0.419 62.721 63.200 -0.099 0.000 0.838 43 S HN 0.656 nan 8.310 nan 0.000 0.462 44 A N 1.181 123.802 122.820 -0.333 0.000 1.930 44 A HA 0.068 4.389 4.320 0.001 0.000 0.217 44 A C 2.080 179.416 177.584 -0.414 0.000 1.175 44 A CA 0.961 52.615 52.037 -0.637 0.000 0.627 44 A CB -0.583 18.045 19.000 -0.621 0.000 0.815 44 A HN 0.443 nan 8.150 nan 0.000 0.443 45 L N -1.290 119.789 121.223 -0.239 0.000 2.072 45 L HA 0.137 4.477 4.340 0.001 0.000 0.205 45 L C 1.755 178.554 176.870 -0.119 0.000 1.079 45 L CA 0.700 55.443 54.840 -0.162 0.000 0.752 45 L CB -1.005 40.961 42.059 -0.156 0.000 0.906 45 L HN 0.668 nan 8.230 nan 0.000 0.436 46 G N -0.017 108.714 108.800 -0.114 0.000 2.598 46 G HA2 -0.279 3.681 3.960 0.001 0.000 0.244 46 G HA3 -0.279 3.681 3.960 0.001 0.000 0.244 46 G C -0.280 174.590 174.900 -0.051 0.000 1.302 46 G CA -0.138 44.919 45.100 -0.073 0.000 0.903 46 G HN 0.191 nan 8.290 nan 0.000 0.575 47 K N 0.051 120.432 120.400 -0.031 0.000 2.399 47 K HA 0.460 4.780 4.320 0.001 0.000 0.247 47 K C 1.647 178.237 176.600 -0.017 0.000 1.036 47 K CA -0.063 56.211 56.287 -0.021 0.000 0.977 47 K CB 0.477 32.970 32.500 -0.011 0.000 1.272 47 K HN 0.573 nan 8.250 nan 0.000 0.501 48 E N 0.199 120.393 120.200 -0.010 0.000 2.265 48 E HA -0.145 4.205 4.350 0.001 0.000 0.196 48 E C 1.261 177.862 176.600 0.001 0.000 0.996 48 E CA 1.520 57.917 56.400 -0.004 0.000 0.832 48 E CB -0.082 29.618 29.700 0.001 0.000 0.756 48 E HN 0.650 nan 8.360 nan 0.000 0.491 49 T N -1.143 113.412 114.554 0.002 0.000 3.148 49 T HA -0.032 4.318 4.350 0.001 0.000 0.253 49 T C 0.907 175.612 174.700 0.008 0.000 1.134 49 T CA -0.060 62.044 62.100 0.006 0.000 1.051 49 T CB -0.133 68.738 68.868 0.006 0.000 0.959 49 T HN -0.145 nan 8.240 nan 0.000 0.525 50 N N 3.093 121.796 118.700 0.004 0.000 2.895 50 N HA 0.087 4.828 4.740 0.001 0.000 0.277 50 N C 1.059 176.578 175.510 0.014 0.000 1.185 50 N CA 0.089 53.144 53.050 0.009 0.000 1.106 50 N CB 0.263 38.749 38.487 -0.001 0.000 1.422 50 N HN 0.490 nan 8.380 nan 0.000 0.521 51 T N -2.240 112.326 114.554 0.019 0.000 3.107 51 T HA 0.071 4.421 4.350 0.001 0.000 0.249 51 T C 0.554 175.270 174.700 0.027 0.000 1.096 51 T CA -0.240 61.874 62.100 0.023 0.000 1.012 51 T CB -0.425 68.456 68.868 0.022 0.000 0.977 51 T HN 0.162 nan 8.240 nan 0.000 0.527 52 T N 5.028 119.601 114.554 0.031 0.000 2.902 52 T HA 0.226 4.576 4.350 0.001 0.000 0.301 52 T C -2.543 172.181 174.700 0.040 0.000 1.012 52 T CA -0.752 61.369 62.100 0.036 0.000 1.151 52 T CB 0.515 69.410 68.868 0.046 0.000 0.946 52 T HN 0.186 nan 8.240 nan 0.000 0.542 53 P HA 0.082 nan 4.420 nan 0.000 0.261 53 P C -0.353 176.967 177.300 0.033 0.000 1.183 53 P CA 0.145 63.262 63.100 0.028 0.000 0.761 53 P CB 0.174 31.888 31.700 0.023 0.000 0.785 54 K N 2.794 123.213 120.400 0.033 0.000 2.502 54 K HA 0.645 4.965 4.320 0.001 0.000 0.257 54 K C -1.403 175.199 176.600 0.004 0.000 0.938 54 K CA -0.916 55.406 56.287 0.058 0.000 0.819 54 K CB 1.735 34.329 32.500 0.156 0.000 1.333 54 K HN 0.186 nan 8.250 nan 0.000 0.434 55 I N 3.275 123.828 120.570 -0.029 0.000 2.389 55 I HA 0.384 4.554 4.170 0.001 0.000 0.288 55 I C -0.733 175.339 176.117 -0.074 0.000 0.999 55 I CA -0.988 60.224 61.300 -0.147 0.000 1.129 55 I CB 1.635 39.456 38.000 -0.299 0.000 1.288 55 I HN 0.502 nan 8.210 nan 0.000 0.444 56 I N 6.502 126.998 120.570 -0.124 0.000 2.382 56 I HA 0.300 4.470 4.170 0.001 0.000 0.286 56 I C -1.046 174.982 176.117 -0.147 0.000 1.002 56 I CA -0.588 60.702 61.300 -0.017 0.000 1.135 56 I CB 1.157 39.167 38.000 0.015 0.000 1.288 56 I HN 0.374 nan 8.210 nan 0.000 0.448 57 Y N 6.455 126.790 120.300 0.058 0.000 2.326 57 Y HA 0.456 5.006 4.550 0.000 0.000 0.337 57 Y C 0.286 176.201 175.900 0.025 0.000 1.023 57 Y CA -0.388 57.729 58.100 0.029 0.000 1.143 57 Y CB 1.063 39.535 38.460 0.020 0.000 1.183 57 Y HN 0.364 nan 8.280 nan 0.000 0.485 58 I N 4.750 125.405 120.570 0.142 0.000 2.325 58 I HA 0.231 4.401 4.170 0.001 0.000 0.291 58 I C -0.156 175.996 176.117 0.058 0.000 1.019 58 I CA -0.554 60.791 61.300 0.074 0.000 1.302 58 I CB 0.960 38.971 38.000 0.018 0.000 1.401 58 I HN 0.450 nan 8.210 nan 0.000 0.485 59 K N 6.036 126.461 120.400 0.042 0.000 2.339 59 K HA 0.602 4.922 4.320 0.001 0.000 0.264 59 K C 0.176 176.772 176.600 -0.006 0.000 0.986 59 K CA 0.005 56.302 56.287 0.017 0.000 0.866 59 K CB 1.294 33.804 32.500 0.018 0.000 1.103 59 K HN 0.849 nan 8.250 nan 0.000 0.441 60 G N 2.059 110.846 108.800 -0.022 0.000 2.553 60 G HA2 -0.241 3.719 3.960 0.001 0.000 0.242 60 G HA3 -0.241 3.719 3.960 0.001 0.000 0.242 60 G C -0.755 174.116 174.900 -0.048 0.000 1.277 60 G CA -0.482 44.599 45.100 -0.032 0.000 0.910 60 G HN 0.544 nan 8.290 nan 0.000 0.576 61 T N 0.943 115.470 114.554 -0.045 0.000 2.767 61 T HA 0.592 4.943 4.350 0.001 0.000 0.288 61 T C 0.418 175.093 174.700 -0.042 0.000 0.963 61 T CA -0.014 62.052 62.100 -0.057 0.000 1.019 61 T CB 0.791 69.629 68.868 -0.049 0.000 0.923 61 T HN 0.547 nan 8.240 nan 0.000 0.468 62 I N 3.482 124.022 120.570 -0.051 0.000 2.330 62 I HA 0.227 4.397 4.170 0.001 0.000 0.286 62 I C -0.083 176.024 176.117 -0.017 0.000 1.025 62 I CA -0.760 60.528 61.300 -0.021 0.000 1.197 62 I CB 1.126 39.126 38.000 0.000 0.000 1.358 62 I HN 0.483 nan 8.210 nan 0.000 0.467 63 D N 7.046 127.445 120.400 -0.002 0.000 2.295 63 D HA 0.205 4.845 4.640 0.001 0.000 0.248 63 D C 0.659 176.978 176.300 0.033 0.000 1.154 63 D CA -0.246 53.760 54.000 0.009 0.000 0.857 63 D CB 1.262 42.067 40.800 0.007 0.000 1.117 63 D HN 0.345 nan 8.370 nan 0.000 0.468 64 M N 2.195 121.822 119.600 0.045 0.000 2.541 64 M HA 0.037 4.518 4.480 0.001 0.000 0.252 64 M C 0.354 176.706 176.300 0.088 0.000 1.125 64 M CA 0.244 55.583 55.300 0.065 0.000 1.091 64 M CB -0.292 32.349 32.600 0.068 0.000 1.420 64 M HN 0.294 nan 8.290 nan 0.000 0.486 65 N N 2.403 121.166 118.700 0.105 0.000 3.303 65 N HA 0.219 4.959 4.740 0.001 0.000 0.304 65 N C -0.596 174.983 175.510 0.116 0.000 1.302 65 N CA 0.114 53.276 53.050 0.186 0.000 1.213 65 N CB 0.590 39.221 38.487 0.239 0.000 1.481 65 N HN 0.119 nan 8.380 nan 0.000 0.546 66 V N -1.991 117.977 119.914 0.089 0.000 3.007 66 V HA 0.537 4.657 4.120 0.001 0.000 0.311 66 V C -0.155 175.962 176.094 0.039 0.000 1.120 66 V CA -1.217 61.107 62.300 0.039 0.000 0.980 66 V CB 2.096 33.935 31.823 0.027 0.000 1.033 66 V HN 0.112 nan 8.190 nan 0.000 0.429 67 D N 0.576 120.982 120.400 0.010 0.000 2.469 67 D HA 0.238 4.878 4.640 0.001 0.000 0.278 67 D C 0.516 176.826 176.300 0.016 0.000 1.231 67 D CA -0.219 53.789 54.000 0.012 0.000 1.075 67 D CB 0.244 41.038 40.800 -0.010 0.000 1.121 67 D HN 0.480 nan 8.370 nan 0.000 0.571 68 D N -1.345 119.064 120.400 0.014 0.000 2.312 68 D HA -0.070 4.570 4.640 0.001 0.000 0.211 68 D C 0.511 176.816 176.300 0.007 0.000 0.964 68 D CA 0.574 54.581 54.000 0.013 0.000 0.877 68 D CB -0.168 40.640 40.800 0.012 0.000 0.924 68 D HN 0.300 nan 8.370 nan 0.000 0.515 69 N N 0.272 118.973 118.700 0.003 0.000 2.268 69 N HA 0.098 4.838 4.740 0.001 0.000 0.204 69 N C 0.636 176.145 175.510 -0.001 0.000 1.124 69 N CA -0.041 53.009 53.050 0.000 0.000 0.838 69 N CB 0.798 39.283 38.487 -0.003 0.000 0.994 69 N HN 0.164 nan 8.380 nan 0.000 0.489 70 L N -0.733 120.492 121.223 0.002 0.000 4.089 70 L HA -0.277 4.063 4.340 0.001 0.000 0.408 70 L C -0.284 176.584 176.870 -0.003 0.000 1.184 70 L CA 0.948 55.790 54.840 0.003 0.000 0.947 70 L CB -1.501 40.560 42.059 0.003 0.000 2.066 70 L HN 0.109 nan 8.230 nan 0.000 0.851 71 K N 1.584 121.978 120.400 -0.009 0.000 2.143 71 K HA 0.443 4.764 4.320 0.001 0.000 0.272 71 K C -2.034 174.552 176.600 -0.024 0.000 1.001 71 K CA -1.755 54.522 56.287 -0.018 0.000 0.915 71 K CB 1.018 33.504 32.500 -0.023 0.000 1.047 71 K HN -0.150 nan 8.250 nan 0.000 0.458 72 P HA 0.030 nan 4.420 nan 0.000 0.266 72 P C -0.761 176.497 177.300 -0.071 0.000 1.195 72 P CA 0.228 63.310 63.100 -0.030 0.000 0.768 72 P CB 0.569 32.253 31.700 -0.025 0.000 0.838 73 L N 2.085 123.253 121.223 -0.091 0.000 2.341 73 L HA 0.654 4.994 4.340 0.001 0.000 0.278 73 L C 1.023 177.750 176.870 -0.237 0.000 1.005 73 L CA -0.409 54.281 54.840 -0.249 0.000 0.818 73 L CB 2.044 43.845 42.059 -0.430 0.000 1.259 73 L HN 0.470 nan 8.230 nan 0.000 0.418 74 G N 1.136 109.749 108.800 -0.312 0.000 2.887 74 G HA2 0.397 4.357 3.960 0.001 0.000 0.277 74 G HA3 0.397 4.357 3.960 0.001 0.000 0.277 74 G C 0.495 175.071 174.900 -0.540 0.000 1.346 74 G CA -0.678 44.230 45.100 -0.322 0.000 1.058 74 G HN 0.602 nan 8.290 nan 0.000 0.535 75 L N -0.349 120.413 121.223 -0.769 0.000 2.013 75 L HA -0.165 4.176 4.340 0.001 0.000 0.212 75 L C 2.473 179.282 176.870 -0.102 0.000 1.073 75 L CA 1.729 56.192 54.840 -0.629 0.000 0.753 75 L CB -0.179 41.607 42.059 -0.456 0.000 0.890 75 L HN 0.431 nan 8.230 nan 0.000 0.432 76 N N 0.175 118.817 118.700 -0.096 0.000 2.289 76 N HA -0.191 4.549 4.740 0.001 0.000 0.184 76 N C 1.392 176.886 175.510 -0.026 0.000 1.016 76 N CA 1.496 54.541 53.050 -0.008 0.000 0.872 76 N CB -0.431 38.040 38.487 -0.026 0.000 0.973 76 N HN 0.484 nan 8.380 nan 0.000 0.433 77 D N -0.662 119.650 120.400 -0.147 0.000 2.178 77 D HA -0.113 4.527 4.640 0.001 0.000 0.202 77 D C 1.124 177.350 176.300 -0.123 0.000 0.974 77 D CA 0.929 54.807 54.000 -0.203 0.000 0.841 77 D CB -0.054 40.513 40.800 -0.389 0.000 0.953 77 D HN 0.369 nan 8.370 nan 0.000 0.478 78 Y N 0.813 121.163 120.300 0.084 0.000 2.503 78 Y HA 0.124 4.674 4.550 0.000 0.000 0.278 78 Y C 1.140 177.094 175.900 0.090 0.000 1.111 78 Y CA -0.194 57.992 58.100 0.143 0.000 1.270 78 Y CB -0.096 38.560 38.460 0.327 0.000 1.063 78 Y HN -0.258 nan 8.280 nan 0.000 0.548 79 K N 2.386 122.969 120.400 0.306 0.000 2.447 79 K HA -0.064 4.256 4.320 0.001 0.000 0.281 79 K C -0.507 176.125 176.600 0.052 0.000 1.031 79 K CA 0.068 56.453 56.287 0.164 0.000 1.019 79 K CB 0.147 32.837 32.500 0.316 0.000 0.918 79 K HN 0.123 nan 8.250 nan 0.000 0.476 80 D N 4.801 125.168 120.400 -0.054 0.000 2.414 80 D HA 0.020 4.660 4.640 0.001 0.000 0.242 80 D C -1.657 174.689 176.300 0.077 0.000 1.129 80 D CA -1.463 52.539 54.000 0.002 0.000 0.885 80 D CB 1.096 41.877 40.800 -0.032 0.000 1.198 80 D HN 0.291 nan 8.370 nan 0.000 0.437 81 P HA -0.156 nan 4.420 nan 0.000 0.217 81 P C 0.160 177.503 177.300 0.072 0.000 1.148 81 P CA 1.315 64.452 63.100 0.062 0.000 0.828 81 P CB 0.137 31.862 31.700 0.042 0.000 0.783 82 E N -3.156 117.095 120.200 0.085 0.000 2.479 82 E HA -0.019 4.331 4.350 0.001 0.000 0.193 82 E C 0.158 176.837 176.600 0.130 0.000 1.049 82 E CA -0.324 56.127 56.400 0.087 0.000 0.870 82 E CB -0.117 29.629 29.700 0.077 0.000 0.944 82 E HN 0.281 nan 8.360 nan 0.000 0.492 83 Y N 1.999 122.318 120.300 0.032 0.000 2.319 83 Y HA 0.147 4.697 4.550 0.001 0.000 0.328 83 Y C -0.454 175.491 175.900 0.075 0.000 1.133 83 Y CA -0.367 57.767 58.100 0.056 0.000 1.265 83 Y CB 0.754 39.219 38.460 0.009 0.000 1.218 83 Y HN -0.207 nan 8.280 nan 0.000 0.508 84 D N 6.330 126.345 120.400 -0.641 0.000 2.763 84 D HA 0.026 4.666 4.640 0.001 0.000 0.235 84 D C 0.108 176.024 176.300 -0.641 0.000 1.334 84 D CA -0.429 53.253 54.000 -0.529 0.000 0.950 84 D CB 1.752 42.425 40.800 -0.212 0.000 1.433 84 D HN 0.723 nan 8.370 nan 0.000 0.580 85 L N 4.515 125.374 121.223 -0.605 0.000 2.042 85 L HA -0.107 4.233 4.340 0.001 0.000 0.210 85 L C 1.629 178.360 176.870 -0.232 0.000 1.076 85 L CA 2.233 56.859 54.840 -0.356 0.000 0.749 85 L CB -0.507 41.415 42.059 -0.230 0.000 0.893 85 L HN 0.569 nan 8.230 nan 0.000 0.432 86 D N -0.911 119.358 120.400 -0.219 0.000 2.123 86 D HA -0.226 4.415 4.640 0.001 0.000 0.196 86 D C 2.111 178.333 176.300 -0.131 0.000 0.992 86 D CA 1.566 55.460 54.000 -0.178 0.000 0.833 86 D CB 0.056 40.773 40.800 -0.138 0.000 0.954 86 D HN 0.357 nan 8.370 nan 0.000 0.455 87 K N -1.028 119.299 120.400 -0.121 0.000 2.097 87 K HA -0.167 4.154 4.320 0.001 0.000 0.205 87 K C 2.082 178.626 176.600 -0.093 0.000 1.050 87 K CA 0.860 57.084 56.287 -0.105 0.000 0.938 87 K CB -0.311 32.134 32.500 -0.092 0.000 0.718 87 K HN 0.299 nan 8.250 nan 0.000 0.442 88 Y N 1.888 122.102 120.300 -0.143 0.000 2.145 88 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 88 Y C 1.871 177.778 175.900 0.011 0.000 1.145 88 Y CA 1.328 59.431 58.100 0.004 0.000 1.148 88 Y CB -0.130 38.448 38.460 0.197 0.000 0.981 88 Y HN -0.075 nan 8.280 nan 0.000 0.507 89 L N -0.051 121.249 121.223 0.130 0.000 2.046 89 L HA -0.260 4.081 4.340 0.001 0.000 0.208 89 L C 2.400 179.281 176.870 0.019 0.000 1.077 89 L CA 1.759 56.629 54.840 0.050 0.000 0.747 89 L CB -0.512 41.416 42.059 -0.218 0.000 0.896 89 L HN 0.155 nan 8.230 nan 0.000 0.432 90 K N -0.122 120.226 120.400 -0.085 0.000 2.057 90 K HA -0.113 4.207 4.320 0.001 0.000 0.206 90 K C 2.236 178.712 176.600 -0.206 0.000 1.050 90 K CA 1.263 57.489 56.287 -0.103 0.000 0.935 90 K CB -0.223 32.214 32.500 -0.105 0.000 0.715 90 K HN 0.274 nan 8.250 nan 0.000 0.439 91 A N 0.495 123.063 122.820 -0.421 0.000 1.902 91 A HA -0.139 4.182 4.320 0.001 0.000 0.217 91 A C 1.074 178.072 177.584 -0.977 0.000 1.181 91 A CA 1.283 52.854 52.037 -0.777 0.000 0.623 91 A CB -0.402 17.851 19.000 -1.245 0.000 0.818 91 A HN 0.318 nan 8.150 nan 0.000 0.443 92 Y N 0.209 120.255 120.300 -0.424 0.000 2.658 92 Y HA 0.238 4.788 4.550 0.000 0.000 0.276 92 Y C 0.278 176.014 175.900 -0.273 0.000 1.167 92 Y CA -1.699 56.087 58.100 -0.524 0.000 1.230 92 Y CB -0.267 37.797 38.460 -0.660 0.000 1.144 92 Y HN 0.206 nan 8.280 nan 0.000 0.529 93 D N 2.319 122.650 120.400 -0.116 0.000 2.487 93 D HA -0.029 4.611 4.640 0.001 0.000 0.243 93 D C -1.713 174.490 176.300 -0.161 0.000 1.154 93 D CA -1.253 52.579 54.000 -0.280 0.000 0.876 93 D CB 1.637 42.412 40.800 -0.041 0.000 1.161 93 D HN 0.089 nan 8.370 nan 0.000 0.478 94 P HA -0.159 nan 4.420 nan 0.000 0.219 94 P C 1.350 178.654 177.300 0.007 0.000 1.146 94 P CA 1.222 64.299 63.100 -0.039 0.000 0.808 94 P CB 0.041 31.708 31.700 -0.054 0.000 0.779 95 S N -1.677 114.013 115.700 -0.017 0.000 2.447 95 S HA -0.093 4.377 4.470 0.001 0.000 0.233 95 S C 1.663 176.278 174.600 0.025 0.000 1.006 95 S CA 1.759 59.965 58.200 0.009 0.000 0.957 95 S CB -1.482 61.723 63.200 0.009 0.000 0.773 95 S HN 0.321 nan 8.310 nan 0.000 0.507 96 T N -4.766 109.820 114.554 0.054 0.000 2.964 96 T HA 0.180 4.530 4.350 0.001 0.000 0.250 96 T C 1.365 176.151 174.700 0.143 0.000 0.982 96 T CA -0.152 61.993 62.100 0.074 0.000 0.959 96 T CB -0.660 68.248 68.868 0.067 0.000 1.141 96 T HN 0.559 nan 8.240 nan 0.000 0.494 97 W N 2.974 124.259 121.300 -0.026 0.000 2.640 97 W HA 0.361 5.021 4.660 0.001 0.000 0.268 97 W C 0.916 177.447 176.519 0.021 0.000 1.263 97 W CA 0.915 58.270 57.345 0.016 0.000 1.344 97 W CB -0.011 29.493 29.460 0.074 0.000 1.093 97 W HN 0.587 nan 8.180 nan 0.000 0.603 98 G N 1.840 110.677 108.800 0.061 0.000 2.725 98 G HA2 -0.292 3.668 3.960 0.001 0.000 0.220 98 G HA3 -0.292 3.668 3.960 0.001 0.000 0.220 98 G C -0.499 174.413 174.900 0.020 0.000 1.357 98 G CA -0.489 44.588 45.100 -0.039 0.000 0.866 98 G HN 0.148 nan 8.290 nan 0.000 0.548 99 K N 1.332 121.714 120.400 -0.030 0.000 2.265 99 K HA 0.322 4.642 4.320 0.001 0.000 0.242 99 K C 0.327 176.888 176.600 -0.064 0.000 1.137 99 K CA 0.067 56.347 56.287 -0.011 0.000 1.082 99 K CB 0.089 32.573 32.500 -0.026 0.000 1.731 99 K HN 0.679 nan 8.250 nan 0.000 0.392 100 K N -0.129 120.247 120.400 -0.040 0.000 2.532 100 K HA 0.253 4.573 4.320 0.001 0.000 0.265 100 K C -0.937 175.757 176.600 0.157 0.000 0.948 100 K CA -1.030 55.228 56.287 -0.048 0.000 0.842 100 K CB 1.724 34.106 32.500 -0.198 0.000 1.392 100 K HN 0.081 nan 8.250 nan 0.000 0.436 101 E N 2.431 122.680 120.200 0.081 0.000 2.465 101 E HA 0.053 4.403 4.350 0.001 0.000 0.260 101 E C -1.935 174.811 176.600 0.243 0.000 0.980 101 E CA -1.401 55.045 56.400 0.077 0.000 0.927 101 E CB 0.301 30.003 29.700 0.003 0.000 0.934 101 E HN 0.287 nan 8.360 nan 0.000 0.459 102 P HA -0.023 nan 4.420 nan 0.000 0.267 102 P C -1.207 175.961 177.300 -0.220 0.000 1.200 102 P CA 0.194 62.957 63.100 -0.561 0.000 0.772 102 P CB 0.914 31.828 31.700 -1.309 0.000 0.855 103 S N 0.489 116.140 115.700 -0.082 0.000 2.588 103 S HA 0.842 5.312 4.470 0.001 0.000 0.269 103 S C -0.266 174.453 174.600 0.199 0.000 1.157 103 S CA -0.096 58.177 58.200 0.122 0.000 0.824 103 S CB 1.418 64.760 63.200 0.237 0.000 1.126 103 S HN 0.918 nan 8.310 nan 0.000 0.464 104 G N 0.668 109.571 108.800 0.172 0.000 2.549 104 G HA2 0.032 3.992 3.960 0.001 0.000 0.404 104 G HA3 0.032 3.992 3.960 0.001 0.000 0.404 104 G C 0.445 175.435 174.900 0.150 0.000 1.292 104 G CA 0.195 45.392 45.100 0.162 0.000 0.935 104 G HN 1.423 nan 8.290 nan 0.000 0.512 105 T N 0.474 115.097 114.554 0.115 0.000 2.592 105 T HA -0.224 4.126 4.350 0.001 0.000 0.267 105 T C 2.366 177.166 174.700 0.168 0.000 1.060 105 T CA 2.319 64.484 62.100 0.110 0.000 1.167 105 T CB -0.325 68.584 68.868 0.067 0.000 0.863 105 T HN 0.542 nan 8.240 nan 0.000 0.431 106 Q N 0.316 120.235 119.800 0.198 0.000 2.119 106 Q HA -0.076 4.265 4.340 0.001 0.000 0.201 106 Q C 2.405 178.738 176.000 0.553 0.000 0.972 106 Q CA 1.393 57.412 55.803 0.360 0.000 0.847 106 Q CB -0.428 28.481 28.738 0.285 0.000 0.903 106 Q HN 0.579 nan 8.270 nan 0.000 0.433 107 E N 1.208 121.686 120.200 0.464 0.000 2.106 107 E HA -0.151 4.199 4.350 0.001 0.000 0.192 107 E C 1.572 178.299 176.600 0.212 0.000 0.984 107 E CA 1.276 57.887 56.400 0.352 0.000 0.806 107 E CB 0.047 29.764 29.700 0.028 0.000 0.750 107 E HN 0.381 nan 8.360 nan 0.000 0.458 108 E N -0.138 120.160 120.200 0.164 0.000 2.077 108 E HA -0.164 4.187 4.350 0.001 0.000 0.193 108 E C 2.016 178.664 176.600 0.079 0.000 0.989 108 E CA 1.004 57.463 56.400 0.099 0.000 0.800 108 E CB -0.207 29.544 29.700 0.086 0.000 0.746 108 E HN 0.398 nan 8.360 nan 0.000 0.452 109 A N 1.525 124.424 122.820 0.132 0.000 1.930 109 A HA -0.191 4.130 4.320 0.001 0.000 0.217 109 A C 2.102 179.660 177.584 -0.043 0.000 1.175 109 A CA 1.293 53.394 52.037 0.106 0.000 0.627 109 A CB -0.402 18.735 19.000 0.229 0.000 0.815 109 A HN 0.064 nan 8.150 nan 0.000 0.443 110 R N -0.312 120.186 120.500 -0.004 0.000 2.073 110 R HA -0.103 4.237 4.340 0.001 0.000 0.234 110 R C 2.305 178.418 176.300 -0.311 0.000 1.134 110 R CA 1.450 57.316 56.100 -0.390 0.000 0.952 110 R CB -0.413 29.808 30.300 -0.132 0.000 0.850 110 R HN 0.432 nan 8.270 nan 0.000 0.433 111 A N 1.234 123.991 122.820 -0.105 0.000 1.933 111 A HA -0.147 4.173 4.320 0.001 0.000 0.218 111 A C 2.183 179.700 177.584 -0.111 0.000 1.175 111 A CA 1.254 53.245 52.037 -0.077 0.000 0.628 111 A CB -0.412 18.580 19.000 -0.013 0.000 0.814 111 A HN 0.351 nan 8.150 nan 0.000 0.444 112 R N -0.227 120.204 120.500 -0.116 0.000 2.096 112 R HA -0.073 4.267 4.340 0.001 0.000 0.235 112 R C 2.481 178.667 176.300 -0.190 0.000 1.127 112 R CA 1.516 57.553 56.100 -0.106 0.000 0.968 112 R CB -0.398 29.863 30.300 -0.064 0.000 0.861 112 R HN 0.520 nan 8.270 nan 0.000 0.440 113 S N 1.008 116.465 115.700 -0.405 0.000 2.368 113 S HA -0.206 4.264 4.470 0.001 0.000 0.225 113 S C 1.911 176.203 174.600 -0.512 0.000 1.030 113 S CA 1.102 58.868 58.200 -0.723 0.000 0.999 113 S CB -0.196 61.962 63.200 -1.736 0.000 0.844 113 S HN 0.376 nan 8.310 nan 0.000 0.459 114 Q N 1.201 120.796 119.800 -0.342 0.000 2.124 114 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 114 Q C 1.783 177.813 176.000 0.050 0.000 0.977 114 Q CA 1.229 57.051 55.803 0.032 0.000 0.850 114 Q CB -0.097 28.658 28.738 0.028 0.000 0.901 114 Q HN 0.464 nan 8.270 nan 0.000 0.429 115 K N 0.075 120.468 120.400 -0.010 0.000 2.148 115 K HA -0.090 4.230 4.320 0.001 0.000 0.204 115 K C 1.809 178.425 176.600 0.027 0.000 1.050 115 K CA 1.056 57.356 56.287 0.021 0.000 0.942 115 K CB 0.004 32.508 32.500 0.006 0.000 0.724 115 K HN 0.241 nan 8.250 nan 0.000 0.446 116 N N 1.264 119.972 118.700 0.015 0.000 2.120 116 N HA -0.201 4.540 4.740 0.001 0.000 0.188 116 N C 1.806 177.323 175.510 0.012 0.000 1.024 116 N CA 1.184 54.282 53.050 0.080 0.000 0.852 116 N CB -0.158 38.427 38.487 0.163 0.000 1.003 116 N HN 0.318 nan 8.380 nan 0.000 0.424 117 Q N 1.071 120.727 119.800 -0.240 0.000 2.083 117 Q HA -0.069 4.271 4.340 0.001 0.000 0.198 117 Q C 1.989 177.839 176.000 -0.251 0.000 0.969 117 Q CA 1.207 56.590 55.803 -0.699 0.000 0.838 117 Q CB 0.068 28.412 28.738 -0.657 0.000 0.900 117 Q HN 0.207 nan 8.270 nan 0.000 0.436 118 K N -0.140 120.255 120.400 -0.008 0.000 2.103 118 K HA -0.181 4.139 4.320 0.001 0.000 0.207 118 K C 1.863 178.475 176.600 0.020 0.000 1.048 118 K CA 1.220 57.551 56.287 0.074 0.000 0.930 118 K CB -0.236 32.390 32.500 0.209 0.000 0.716 118 K HN 0.295 nan 8.250 nan 0.000 0.444 119 A N 1.324 124.163 122.820 0.030 0.000 2.024 119 A HA -0.143 4.177 4.320 0.001 0.000 0.220 119 A C 1.928 179.539 177.584 0.045 0.000 1.164 119 A CA 1.197 53.261 52.037 0.045 0.000 0.643 119 A CB -0.248 18.788 19.000 0.061 0.000 0.806 119 A HN 0.235 nan 8.150 nan 0.000 0.451 120 R N -0.745 119.782 120.500 0.044 0.000 2.105 120 R HA 0.024 4.364 4.340 0.001 0.000 0.214 120 R C 2.084 178.398 176.300 0.023 0.000 1.091 120 R CA 1.554 57.697 56.100 0.071 0.000 1.007 120 R CB -1.367 29.040 30.300 0.179 0.000 0.912 120 R HN 0.636 nan 8.270 nan 0.000 0.450 121 V N -2.068 117.803 119.914 -0.071 0.000 3.174 121 V HA 0.265 4.385 4.120 0.001 0.000 0.254 121 V C 1.194 177.258 176.094 -0.051 0.000 1.120 121 V CA 0.295 62.528 62.300 -0.111 0.000 1.114 121 V CB -0.196 31.424 31.823 -0.338 0.000 0.756 121 V HN 0.013 nan 8.190 nan 0.000 0.467 122 M N 1.302 120.887 119.600 -0.026 0.000 2.209 122 M HA 0.611 5.092 4.480 0.001 0.000 0.355 122 M C -1.345 175.002 176.300 0.078 0.000 1.171 122 M CA -0.209 55.131 55.300 0.067 0.000 1.069 122 M CB 1.710 34.373 32.600 0.104 0.000 1.622 122 M HN 0.130 nan 8.290 nan 0.000 0.459 123 V N 4.549 124.528 119.914 0.108 0.000 2.638 123 V HA 0.350 4.470 4.120 0.001 0.000 0.306 123 V C -1.144 174.948 176.094 -0.003 0.000 1.052 123 V CA -0.836 61.483 62.300 0.033 0.000 0.885 123 V CB 2.361 34.190 31.823 0.008 0.000 0.999 123 V HN 0.748 nan 8.190 nan 0.000 0.424 124 D N 4.893 125.279 120.400 -0.025 0.000 2.264 124 D HA 0.391 5.031 4.640 0.001 0.000 0.250 124 D C -0.232 176.020 176.300 -0.080 0.000 1.113 124 D CA -0.159 53.826 54.000 -0.026 0.000 0.871 124 D CB 1.484 42.280 40.800 -0.007 0.000 1.167 124 D HN 0.169 nan 8.370 nan 0.000 0.447 125 I N 4.668 125.193 120.570 -0.076 0.000 2.304 125 I HA 0.222 4.392 4.170 0.001 0.000 0.291 125 I C -1.989 174.105 176.117 -0.038 0.000 1.018 125 I CA -2.503 58.737 61.300 -0.098 0.000 1.260 125 I CB 0.642 38.585 38.000 -0.095 0.000 1.390 125 I HN 0.026 nan 8.210 nan 0.000 0.475 126 P HA 0.219 nan 4.420 nan 0.000 0.274 126 P C -0.341 176.965 177.300 0.009 0.000 1.256 126 P CA -0.444 62.650 63.100 -0.010 0.000 0.795 126 P CB 0.878 32.569 31.700 -0.015 0.000 1.038 127 A N 1.384 124.218 122.820 0.023 0.000 2.448 127 A HA 0.097 4.417 4.320 0.001 0.000 0.239 127 A C 0.592 178.198 177.584 0.036 0.000 1.080 127 A CA -0.038 52.022 52.037 0.038 0.000 0.779 127 A CB -1.028 17.997 19.000 0.042 0.000 1.026 127 A HN 0.741 nan 8.150 nan 0.000 0.499 128 N N -0.208 118.519 118.700 0.046 0.000 2.696 128 N HA -0.127 4.614 4.740 0.001 0.000 0.256 128 N C -0.656 174.874 175.510 0.033 0.000 1.031 128 N CA 1.561 54.635 53.050 0.040 0.000 0.730 128 N CB -1.475 37.031 38.487 0.032 0.000 0.894 128 N HN 0.717 nan 8.380 nan 0.000 0.544 129 T N 0.323 114.899 114.554 0.036 0.000 2.886 129 T HA 0.470 4.820 4.350 0.001 0.000 0.292 129 T C 0.059 174.772 174.700 0.021 0.000 1.012 129 T CA -0.356 61.755 62.100 0.019 0.000 0.982 129 T CB 2.297 71.167 68.868 0.004 0.000 1.018 129 T HN 0.032 nan 8.240 nan 0.000 0.451 130 T N 3.428 117.973 114.554 -0.015 0.000 2.786 130 T HA 0.575 4.925 4.350 0.001 0.000 0.283 130 T C -0.282 174.371 174.700 -0.078 0.000 0.992 130 T CA -0.455 61.624 62.100 -0.036 0.000 0.954 130 T CB 0.269 69.089 68.868 -0.079 0.000 0.934 130 T HN 0.430 nan 8.240 nan 0.000 0.440 131 I N 4.441 124.992 120.570 -0.032 0.000 2.382 131 I HA 0.534 4.705 4.170 0.001 0.000 0.285 131 I C -0.178 175.920 176.117 -0.032 0.000 1.007 131 I CA -1.081 60.206 61.300 -0.022 0.000 1.142 131 I CB 1.372 39.424 38.000 0.086 0.000 1.289 131 I HN 0.344 nan 8.210 nan 0.000 0.453 132 V N 2.228 122.074 119.914 -0.114 0.000 2.823 132 V HA 0.842 4.962 4.120 0.001 0.000 0.312 132 V C 0.281 176.372 176.094 -0.006 0.000 1.072 132 V CA -0.737 61.514 62.300 -0.081 0.000 0.937 132 V CB 1.504 33.250 31.823 -0.128 0.000 1.013 132 V HN 0.732 nan 8.190 nan 0.000 0.430 133 G N 1.494 110.292 108.800 -0.003 0.000 2.380 133 G HA2 0.457 4.417 3.960 0.001 0.000 0.262 133 G HA3 0.457 4.417 3.960 0.001 0.000 0.262 133 G C -0.050 174.896 174.900 0.077 0.000 1.243 133 G CA -0.249 44.855 45.100 0.008 0.000 0.865 133 G HN 0.859 nan 8.290 nan 0.000 0.513 134 S N 0.924 116.684 115.700 0.099 0.000 2.489 134 S HA 0.637 5.108 4.470 0.001 0.000 0.277 134 S C 0.997 175.602 174.600 0.008 0.000 1.230 134 S CA 0.642 58.889 58.200 0.079 0.000 1.053 134 S CB 0.734 63.961 63.200 0.044 0.000 0.955 134 S HN 1.752 nan 8.310 nan 0.000 0.488 135 G N 2.993 111.789 108.800 -0.008 0.000 2.598 135 G HA2 -0.272 3.688 3.960 0.001 0.000 0.244 135 G HA3 -0.272 3.688 3.960 0.001 0.000 0.244 135 G C 0.641 175.524 174.900 -0.029 0.000 1.302 135 G CA 0.186 45.271 45.100 -0.024 0.000 0.903 135 G HN 1.085 nan 8.290 nan 0.000 0.575 136 T N -2.312 112.223 114.554 -0.032 0.000 3.069 136 T HA 0.250 4.601 4.350 0.001 0.000 0.252 136 T C 1.079 175.756 174.700 -0.039 0.000 1.053 136 T CA 1.104 63.183 62.100 -0.034 0.000 0.964 136 T CB -0.075 68.776 68.868 -0.028 0.000 1.005 136 T HN 1.354 nan 8.240 nan 0.000 0.532 137 N N 1.057 119.731 118.700 -0.043 0.000 2.299 137 N HA 0.352 5.092 4.740 0.001 0.000 0.246 137 N C -0.056 175.412 175.510 -0.070 0.000 1.254 137 N CA -0.500 52.519 53.050 -0.051 0.000 0.879 137 N CB 0.183 38.646 38.487 -0.039 0.000 1.214 137 N HN 0.404 nan 8.380 nan 0.000 0.510 138 A N 0.945 123.717 122.820 -0.081 0.000 2.492 138 A HA 0.448 4.769 4.320 0.001 0.000 0.254 138 A C 0.004 177.480 177.584 -0.180 0.000 1.091 138 A CA 0.099 52.072 52.037 -0.107 0.000 0.768 138 A CB 0.277 19.223 19.000 -0.091 0.000 1.028 138 A HN 0.331 nan 8.150 nan 0.000 0.498 139 K N 1.346 121.631 120.400 -0.192 0.000 2.469 139 K HA 0.604 4.924 4.320 0.001 0.000 0.254 139 K C -1.678 174.747 176.600 -0.293 0.000 0.939 139 K CA -0.739 55.389 56.287 -0.264 0.000 0.812 139 K CB 2.737 35.132 32.500 -0.175 0.000 1.301 139 K HN 0.345 nan 8.250 nan 0.000 0.433 140 V N 2.663 122.317 119.914 -0.434 0.000 2.376 140 V HA 0.292 4.412 4.120 0.001 0.000 0.287 140 V C -0.796 175.177 176.094 -0.202 0.000 1.015 140 V CA -0.847 61.239 62.300 -0.357 0.000 0.834 140 V CB 1.641 33.096 31.823 -0.615 0.000 1.001 140 V HN 0.459 nan 8.190 nan 0.000 0.428 141 V N 4.267 124.124 119.914 -0.094 0.000 2.384 141 V HA 0.738 4.858 4.120 0.001 0.000 0.287 141 V C 1.172 177.268 176.094 0.005 0.000 1.020 141 V CA 0.633 62.909 62.300 -0.039 0.000 0.850 141 V CB 0.812 32.613 31.823 -0.035 0.000 0.987 141 V HN 1.123 nan 8.190 nan 0.000 0.436 142 G N 4.008 112.829 108.800 0.034 0.000 2.234 142 G HA2 -0.181 3.779 3.960 0.001 0.000 0.260 142 G HA3 -0.181 3.779 3.960 0.001 0.000 0.260 142 G C 0.611 175.525 174.900 0.023 0.000 0.987 142 G CA 0.019 45.145 45.100 0.044 0.000 0.625 142 G HN 1.321 nan 8.290 nan 0.000 0.532 143 G N -0.393 108.434 108.800 0.046 0.000 2.507 143 G HA2 0.492 4.452 3.960 0.001 0.000 0.271 143 G HA3 0.492 4.452 3.960 0.001 0.000 0.271 143 G C -0.321 174.639 174.900 0.100 0.000 1.189 143 G CA 0.198 45.343 45.100 0.076 0.000 0.859 143 G HN 0.675 nan 8.290 nan 0.000 0.542 144 N N 0.058 118.848 118.700 0.149 0.000 2.531 144 N HA 0.326 5.066 4.740 0.001 0.000 0.268 144 N C -1.100 174.614 175.510 0.339 0.000 1.023 144 N CA -0.661 52.499 53.050 0.184 0.000 0.896 144 N CB 0.710 39.310 38.487 0.187 0.000 1.233 144 N HN 0.115 nan 8.380 nan 0.000 0.512 145 F N 1.930 121.937 119.950 0.094 0.000 2.438 145 F HA 0.246 4.773 4.527 0.001 0.000 0.356 145 F C 0.741 176.570 175.800 0.050 0.000 1.099 145 F CA -0.536 57.514 58.000 0.083 0.000 1.185 145 F CB 1.127 40.193 39.000 0.110 0.000 1.115 145 F HN 0.479 nan 8.300 nan 0.000 0.526 146 Q N 3.969 123.888 119.800 0.199 0.000 2.322 146 Q HA 0.605 4.946 4.340 0.001 0.000 0.265 146 Q C -1.410 174.638 176.000 0.080 0.000 0.985 146 Q CA -0.525 55.350 55.803 0.120 0.000 0.849 146 Q CB 1.300 30.094 28.738 0.093 0.000 1.274 146 Q HN 0.639 nan 8.270 nan 0.000 0.449 147 I N 4.458 125.072 120.570 0.073 0.000 2.382 147 I HA 0.269 4.439 4.170 0.001 0.000 0.285 147 I C 0.130 176.270 176.117 0.039 0.000 1.007 147 I CA -0.327 61.006 61.300 0.056 0.000 1.142 147 I CB 1.385 39.429 38.000 0.073 0.000 1.289 147 I HN 0.646 nan 8.210 nan 0.000 0.453 148 K N 3.035 123.453 120.400 0.030 0.000 2.374 148 K HA 0.172 4.492 4.320 0.001 0.000 0.202 148 K C 0.651 177.265 176.600 0.024 0.000 1.040 148 K CA -0.045 56.254 56.287 0.020 0.000 1.085 148 K CB 0.730 33.239 32.500 0.015 0.000 0.873 148 K HN 0.698 nan 8.250 nan 0.000 0.539 149 S N 0.080 115.801 115.700 0.035 0.000 2.745 149 S HA 0.295 4.765 4.470 0.001 0.000 0.292 149 S C -0.569 174.074 174.600 0.072 0.000 1.127 149 S CA -0.854 57.373 58.200 0.046 0.000 1.007 149 S CB 1.503 64.728 63.200 0.040 0.000 1.165 149 S HN 0.055 nan 8.310 nan 0.000 0.544 150 D N -0.579 119.876 120.400 0.092 0.000 2.198 150 D HA 0.454 5.094 4.640 0.001 0.000 0.247 150 D C -0.801 175.584 176.300 0.141 0.000 1.010 150 D CA -0.106 53.982 54.000 0.147 0.000 0.880 150 D CB 0.544 41.448 40.800 0.174 0.000 1.209 150 D HN 0.640 nan 8.370 nan 0.000 0.451 151 N N 1.847 120.663 118.700 0.192 0.000 2.643 151 N HA -0.141 4.599 4.740 0.001 0.000 0.267 151 N C -1.958 173.633 175.510 0.135 0.000 1.158 151 N CA 0.452 53.597 53.050 0.157 0.000 0.684 151 N CB -0.826 37.713 38.487 0.085 0.000 0.879 151 N HN 0.155 nan 8.380 nan 0.000 0.553 152 V N 3.430 123.442 119.914 0.164 0.000 2.638 152 V HA 0.610 4.730 4.120 0.001 0.000 0.306 152 V C 0.537 176.747 176.094 0.193 0.000 1.052 152 V CA -0.660 61.726 62.300 0.144 0.000 0.885 152 V CB 2.016 33.911 31.823 0.120 0.000 0.999 152 V HN 0.279 nan 8.190 nan 0.000 0.424 153 I N 5.400 126.070 120.570 0.168 0.000 2.436 153 I HA 0.547 4.717 4.170 0.001 0.000 0.289 153 I C -0.902 175.273 176.117 0.097 0.000 1.010 153 I CA -0.392 61.018 61.300 0.184 0.000 1.098 153 I CB 1.926 40.054 38.000 0.214 0.000 1.266 153 I HN 0.430 nan 8.210 nan 0.000 0.434 154 I N 6.752 127.363 120.570 0.069 0.000 2.439 154 I HA 0.478 4.649 4.170 0.001 0.000 0.285 154 I C -0.453 175.649 176.117 -0.025 0.000 1.021 154 I CA -0.421 60.934 61.300 0.093 0.000 1.091 154 I CB 1.314 39.449 38.000 0.225 0.000 1.242 154 I HN 0.505 nan 8.210 nan 0.000 0.439 155 R N 3.718 124.186 120.500 -0.054 0.000 2.740 155 R HA 0.408 4.748 4.340 0.001 0.000 0.273 155 R C -0.192 176.066 176.300 -0.070 0.000 0.998 155 R CA -1.176 54.851 56.100 -0.122 0.000 0.900 155 R CB 1.470 31.628 30.300 -0.237 0.000 1.223 155 R HN 0.587 nan 8.270 nan 0.000 0.466 156 N N 0.686 119.350 118.700 -0.061 0.000 2.754 156 N HA -0.172 4.568 4.740 0.001 0.000 0.248 156 N C -1.519 173.931 175.510 -0.101 0.000 1.093 156 N CA 0.714 53.726 53.050 -0.062 0.000 0.699 156 N CB -0.799 37.649 38.487 -0.065 0.000 1.016 156 N HN 0.523 nan 8.380 nan 0.000 0.552 157 I N 0.068 120.547 120.570 -0.151 0.000 2.608 157 I HA 0.259 4.429 4.170 0.001 0.000 0.295 157 I C 0.322 176.198 176.117 -0.401 0.000 1.049 157 I CA -0.782 60.333 61.300 -0.307 0.000 1.063 157 I CB 1.931 39.647 38.000 -0.474 0.000 1.248 157 I HN 0.090 nan 8.210 nan 0.000 0.424 158 E N 5.447 125.396 120.200 -0.419 0.000 2.115 158 E HA 0.380 4.730 4.350 0.001 0.000 0.282 158 E C -1.593 174.706 176.600 -0.501 0.000 0.987 158 E CA -0.525 55.648 56.400 -0.379 0.000 0.797 158 E CB 0.770 30.333 29.700 -0.228 0.000 1.086 158 E HN 0.315 nan 8.360 nan 0.000 0.397 159 F N 3.326 123.004 119.950 -0.452 0.000 2.404 159 F HA 0.289 4.816 4.527 0.000 0.000 0.354 159 F C 0.404 176.068 175.800 -0.227 0.000 1.122 159 F CA -0.379 57.421 58.000 -0.335 0.000 1.080 159 F CB 1.433 40.240 39.000 -0.322 0.000 1.131 159 F HN 0.349 nan 8.300 nan 0.000 0.471 160 Q N 1.341 121.130 119.800 -0.017 0.000 2.365 160 Q HA 0.279 4.620 4.340 0.001 0.000 0.269 160 Q C -1.075 174.948 176.000 0.038 0.000 1.061 160 Q CA -1.285 54.503 55.803 -0.025 0.000 0.816 160 Q CB 2.251 30.957 28.738 -0.053 0.000 1.325 160 Q HN 0.576 nan 8.270 nan 0.000 0.446 161 D N 1.395 121.828 120.400 0.055 0.000 3.003 161 D HA -0.201 4.439 4.640 0.001 0.000 0.223 161 D C -1.091 175.358 176.300 0.249 0.000 1.204 161 D CA 0.697 54.807 54.000 0.184 0.000 0.828 161 D CB -0.456 40.441 40.800 0.162 0.000 0.918 161 D HN 0.674 nan 8.370 nan 0.000 0.401 162 A N 3.563 126.551 122.820 0.281 0.000 2.805 162 A HA 0.344 4.664 4.320 0.001 0.000 0.301 162 A C -0.413 177.400 177.584 0.382 0.000 1.557 162 A CA -0.413 51.786 52.037 0.269 0.000 1.254 162 A CB -0.130 19.014 19.000 0.240 0.000 1.114 162 A HN 0.436 nan 8.150 nan 0.000 0.553 163 Y N 1.986 122.346 120.300 0.101 0.000 2.328 163 Y HA 0.411 4.961 4.550 -0.000 0.000 0.337 163 Y C -0.245 175.606 175.900 -0.082 0.000 1.008 163 Y CA -0.781 57.262 58.100 -0.095 0.000 1.129 163 Y CB 1.096 39.382 38.460 -0.289 0.000 1.185 163 Y HN 0.600 nan 8.280 nan 0.000 0.476 164 D N 4.499 124.768 120.400 -0.218 0.000 2.329 164 D HA 0.079 4.719 4.640 0.001 0.000 0.232 164 D C -0.124 176.016 176.300 -0.267 0.000 1.088 164 D CA -0.115 53.863 54.000 -0.038 0.000 0.835 164 D CB 0.679 41.383 40.800 -0.160 0.000 1.078 164 D HN 0.634 nan 8.370 nan 0.000 0.495 165 Y N 2.419 122.651 120.300 -0.114 0.000 2.509 165 Y HA 0.060 4.610 4.550 -0.000 0.000 0.293 165 Y C 0.523 175.966 175.900 -0.762 0.000 1.133 165 Y CA 0.605 58.436 58.100 -0.448 0.000 1.283 165 Y CB 0.075 38.042 38.460 -0.822 0.000 1.001 165 Y HN 0.300 nan 8.280 nan 0.000 0.555 166 F N 0.106 120.129 119.950 0.122 0.000 2.523 166 F HA 0.406 4.934 4.527 0.001 0.000 0.322 166 F C -2.594 173.151 175.800 -0.092 0.000 1.361 166 F CA -3.440 54.547 58.000 -0.021 0.000 1.151 166 F CB 0.007 38.914 39.000 -0.155 0.000 1.391 166 F HN -0.221 nan 8.300 nan 0.000 0.566 167 P HA -0.025 nan 4.420 nan 0.000 0.267 167 P C -0.388 177.081 177.300 0.281 0.000 1.200 167 P CA -0.008 63.065 63.100 -0.045 0.000 0.772 167 P CB 0.760 32.248 31.700 -0.354 0.000 0.855 168 Q N 2.759 122.717 119.800 0.263 0.000 2.241 168 Q HA 0.164 4.505 4.340 0.001 0.000 0.254 168 Q C -0.956 175.251 176.000 0.346 0.000 0.917 168 Q CA -0.734 55.254 55.803 0.308 0.000 0.919 168 Q CB 0.922 29.732 28.738 0.121 0.000 1.237 168 Q HN 0.573 nan 8.270 nan 0.000 0.434 169 W N 5.366 126.698 121.300 0.052 0.000 2.311 169 W HA 0.198 4.859 4.660 0.003 0.000 0.310 169 W C -1.147 175.226 176.519 -0.244 0.000 1.274 169 W CA -0.264 56.781 57.345 -0.500 0.000 1.215 169 W CB 1.067 30.155 29.460 -0.621 0.000 1.227 169 W HN 0.663 nan 8.180 nan 0.000 0.523 170 D N 8.694 128.485 120.400 -1.015 0.000 2.420 170 D HA 0.212 4.852 4.640 0.001 0.000 0.255 170 D C -1.545 173.997 176.300 -1.263 0.000 1.185 170 D CA -2.321 51.160 54.000 -0.865 0.000 0.904 170 D CB 1.781 42.316 40.800 -0.441 0.000 1.102 170 D HN 0.123 nan 8.370 nan 0.000 0.534 171 P HA -0.056 nan 4.420 nan 0.000 0.229 171 P C 1.053 178.115 177.300 -0.397 0.000 1.160 171 P CA 0.790 63.381 63.100 -0.848 0.000 0.777 171 P CB 0.092 31.614 31.700 -0.296 0.000 0.814 172 T N -5.032 109.322 114.554 -0.334 0.000 3.107 172 T HA 0.031 4.382 4.350 0.001 0.000 0.249 172 T C 0.687 175.275 174.700 -0.186 0.000 1.096 172 T CA -0.136 61.845 62.100 -0.199 0.000 1.012 172 T CB -0.645 68.132 68.868 -0.152 0.000 0.977 172 T HN -0.062 nan 8.240 nan 0.000 0.527 173 D N 1.811 122.060 120.400 -0.251 0.000 2.374 173 D HA 0.435 5.075 4.640 0.001 0.000 0.240 173 D C 0.915 177.133 176.300 -0.136 0.000 1.229 173 D CA 1.011 54.898 54.000 -0.189 0.000 0.895 173 D CB 0.150 40.817 40.800 -0.222 0.000 1.046 173 D HN 0.648 nan 8.370 nan 0.000 0.498 174 G N 2.761 111.510 108.800 -0.085 0.000 2.660 174 G HA2 -0.276 3.685 3.960 0.001 0.000 0.215 174 G HA3 -0.276 3.685 3.960 0.001 0.000 0.215 174 G C 0.945 175.826 174.900 -0.033 0.000 1.345 174 G CA 0.097 45.173 45.100 -0.041 0.000 0.877 174 G HN 0.463 nan 8.290 nan 0.000 0.549 175 S N -0.934 114.764 115.700 -0.002 0.000 2.414 175 S HA 0.139 4.609 4.470 0.001 0.000 0.227 175 S C 1.980 176.593 174.600 0.022 0.000 1.022 175 S CA 1.873 60.078 58.200 0.008 0.000 0.958 175 S CB -0.078 63.134 63.200 0.021 0.000 0.797 175 S HN 2.043 nan 8.310 nan 0.000 0.493 176 S N 0.341 116.068 115.700 0.044 0.000 2.650 176 S HA 0.606 5.077 4.470 0.001 0.000 0.240 176 S C 0.823 175.499 174.600 0.126 0.000 1.007 176 S CA -0.150 58.109 58.200 0.099 0.000 0.984 176 S CB -0.040 63.241 63.200 0.136 0.000 0.910 176 S HN 1.203 nan 8.310 nan 0.000 0.509 177 G N 1.331 110.109 108.800 -0.037 0.000 2.795 177 G HA2 -0.016 3.944 3.960 0.001 0.000 0.664 177 G HA3 -0.016 3.944 3.960 0.001 0.000 0.664 177 G C -1.210 173.584 174.900 -0.176 0.000 1.381 177 G CA -0.618 44.295 45.100 -0.312 0.000 0.853 177 G HN 0.495 nan 8.290 nan 0.000 0.545 178 N N -1.415 117.048 118.700 -0.396 0.000 2.859 178 N HA 0.406 5.146 4.740 0.001 0.000 0.250 178 N C -1.508 173.964 175.510 -0.063 0.000 1.341 178 N CA -0.607 52.429 53.050 -0.023 0.000 0.881 178 N CB 1.265 39.753 38.487 0.002 0.000 1.516 178 N HN 0.571 nan 8.380 nan 0.000 0.503 179 W N 0.912 122.371 121.300 0.265 0.000 2.338 179 W HA 0.441 5.101 4.660 0.001 0.000 0.307 179 W C 0.180 176.711 176.519 0.019 0.000 1.167 179 W CA -0.321 57.166 57.345 0.236 0.000 1.208 179 W CB 0.641 30.239 29.460 0.230 0.000 1.228 179 W HN 0.152 nan 8.180 nan 0.000 0.499 180 N N 2.087 120.889 118.700 0.171 0.000 2.342 180 N HA 0.426 5.166 4.740 0.001 0.000 0.293 180 N C -0.820 174.670 175.510 -0.033 0.000 1.026 180 N CA -0.508 52.558 53.050 0.026 0.000 0.857 180 N CB 2.067 40.536 38.487 -0.030 0.000 1.256 180 N HN 0.176 nan 8.380 nan 0.000 0.484 181 S N 0.648 116.285 115.700 -0.105 0.000 2.681 181 S HA 0.346 4.816 4.470 0.001 0.000 0.299 181 S C 0.916 175.372 174.600 -0.239 0.000 1.113 181 S CA -0.510 57.571 58.200 -0.198 0.000 1.013 181 S CB 1.803 64.856 63.200 -0.244 0.000 1.076 181 S HN 0.407 nan 8.310 nan 0.000 0.534 182 Q N -0.190 119.335 119.800 -0.458 0.000 2.392 182 Q HA 0.143 4.484 4.340 0.001 0.000 0.219 182 Q C -0.843 174.864 176.000 -0.489 0.000 0.895 182 Q CA 0.700 56.182 55.803 -0.535 0.000 0.929 182 Q CB 0.246 28.512 28.738 -0.787 0.000 1.077 182 Q HN 0.630 nan 8.270 nan 0.000 0.532 183 Y N 1.068 121.378 120.300 0.016 0.000 2.342 183 Y HA 0.318 4.868 4.550 0.000 0.000 0.334 183 Y C 0.339 176.275 175.900 0.060 0.000 1.067 183 Y CA -1.255 56.869 58.100 0.041 0.000 1.128 183 Y CB 0.861 39.351 38.460 0.049 0.000 1.200 183 Y HN -0.156 nan 8.280 nan 0.000 0.464 184 D N 0.674 121.193 120.400 0.198 0.000 2.494 184 D HA 0.224 4.864 4.640 0.001 0.000 0.259 184 D C 0.219 176.569 176.300 0.084 0.000 1.109 184 D CA -0.500 53.564 54.000 0.107 0.000 1.040 184 D CB 0.983 41.806 40.800 0.039 0.000 1.175 184 D HN 0.552 nan 8.370 nan 0.000 0.584 185 N N -0.662 118.028 118.700 -0.017 0.000 2.173 185 N HA 0.095 4.836 4.740 0.001 0.000 0.184 185 N C -0.014 175.376 175.510 -0.201 0.000 1.025 185 N CA 0.749 53.754 53.050 -0.075 0.000 0.852 185 N CB 0.381 38.846 38.487 -0.038 0.000 0.998 185 N HN 0.280 nan 8.380 nan 0.000 0.427 186 I N 0.167 120.626 120.570 -0.186 0.000 2.499 186 I HA 0.216 4.386 4.170 0.001 0.000 0.288 186 I C -1.086 175.019 176.117 -0.021 0.000 1.048 186 I CA -0.491 60.744 61.300 -0.108 0.000 1.062 186 I CB 2.356 40.255 38.000 -0.168 0.000 1.238 186 I HN -0.137 nan 8.210 nan 0.000 0.426 187 T N 6.971 121.554 114.554 0.048 0.000 2.791 187 T HA 0.552 4.902 4.350 0.001 0.000 0.288 187 T C -0.103 174.629 174.700 0.053 0.000 0.999 187 T CA -0.271 61.861 62.100 0.052 0.000 0.952 187 T CB 0.744 69.653 68.868 0.069 0.000 0.938 187 T HN 0.261 nan 8.240 nan 0.000 0.444 188 I N 4.199 124.793 120.570 0.040 0.000 2.291 188 I HA 0.286 4.457 4.170 0.001 0.000 0.290 188 I C 0.359 176.482 176.117 0.010 0.000 1.050 188 I CA -0.578 60.737 61.300 0.024 0.000 1.245 188 I CB 0.448 38.450 38.000 0.003 0.000 1.405 188 I HN 0.410 nan 8.210 nan 0.000 0.478 189 N N 5.491 124.198 118.700 0.011 0.000 2.936 189 N HA 0.306 5.047 4.740 0.001 0.000 0.243 189 N C 0.610 176.111 175.510 -0.014 0.000 1.149 189 N CA 0.212 53.262 53.050 0.000 0.000 0.914 189 N CB 0.841 39.336 38.487 0.013 0.000 1.179 189 N HN 0.809 nan 8.380 nan 0.000 0.502 190 G N 1.171 109.948 108.800 -0.038 0.000 2.179 190 G HA2 -0.209 3.751 3.960 0.001 0.000 0.260 190 G HA3 -0.209 3.751 3.960 0.001 0.000 0.260 190 G C 0.536 175.410 174.900 -0.043 0.000 0.977 190 G CA -0.028 45.041 45.100 -0.052 0.000 0.641 190 G HN 0.827 nan 8.290 nan 0.000 0.533 191 G N -0.002 108.783 108.800 -0.026 0.000 2.491 191 G HA2 0.633 4.593 3.960 0.001 0.000 0.242 191 G HA3 0.633 4.593 3.960 0.001 0.000 0.242 191 G C 0.322 175.209 174.900 -0.021 0.000 1.266 191 G CA 1.127 46.227 45.100 -0.000 0.000 0.844 191 G HN 1.453 nan 8.290 nan 0.000 0.571 192 T N -2.088 112.482 114.554 0.027 0.000 2.906 192 T HA 0.496 4.847 4.350 0.001 0.000 0.295 192 T C -0.318 174.465 174.700 0.138 0.000 1.061 192 T CA -0.781 61.325 62.100 0.011 0.000 1.000 192 T CB 1.257 70.133 68.868 0.014 0.000 1.103 192 T HN 0.863 nan 8.240 nan 0.000 0.486 193 H N -0.513 118.687 119.070 0.216 0.000 2.702 193 H HA -0.094 4.462 4.556 0.001 0.000 0.328 193 H C -0.745 174.693 175.328 0.184 0.000 1.111 193 H CA 0.462 56.635 56.048 0.209 0.000 1.109 193 H CB -1.584 28.278 29.762 0.166 0.000 1.606 193 H HN 0.607 nan 8.280 nan 0.000 0.399 194 I N 0.544 121.278 120.570 0.275 0.000 2.569 194 I HA 0.307 4.478 4.170 0.001 0.000 0.296 194 I C -0.503 175.833 176.117 0.364 0.000 1.028 194 I CA -0.683 60.777 61.300 0.267 0.000 1.082 194 I CB 1.509 39.618 38.000 0.181 0.000 1.264 194 I HN 0.245 nan 8.210 nan 0.000 0.429 195 W N 8.031 129.421 121.300 0.151 0.000 2.499 195 W HA 0.627 5.288 4.660 0.001 0.000 0.320 195 W C -1.692 174.916 176.519 0.149 0.000 1.010 195 W CA -1.280 56.158 57.345 0.155 0.000 1.267 195 W CB 1.034 30.589 29.460 0.157 0.000 1.316 195 W HN 0.186 nan 8.180 nan 0.000 0.431 196 I N 6.023 126.713 120.570 0.201 0.000 2.354 196 I HA 0.239 4.409 4.170 0.001 0.000 0.286 196 I C -0.601 175.450 176.117 -0.109 0.000 1.007 196 I CA -0.296 61.028 61.300 0.039 0.000 1.167 196 I CB 1.381 39.470 38.000 0.148 0.000 1.320 196 I HN 0.338 nan 8.210 nan 0.000 0.458 197 D N 3.692 123.895 120.400 -0.330 0.000 2.857 197 D HA 0.386 5.027 4.640 0.001 0.000 0.227 197 D C -0.436 175.795 176.300 -0.115 0.000 1.192 197 D CA -0.389 53.424 54.000 -0.312 0.000 0.857 197 D CB 0.881 41.183 40.800 -0.831 0.000 1.645 197 D HN 0.550 nan 8.370 nan 0.000 0.482 198 H N 0.454 119.489 119.070 -0.059 0.000 2.692 198 H HA -0.188 4.369 4.556 0.000 0.000 0.316 198 H C -0.783 174.486 175.328 -0.098 0.000 1.176 198 H CA 0.778 56.796 56.048 -0.051 0.000 1.142 198 H CB -1.389 28.317 29.762 -0.093 0.000 1.475 198 H HN 0.302 nan 8.280 nan 0.000 0.423 199 C N -0.333 118.928 119.300 -0.065 0.000 2.486 199 C HA 0.671 5.131 4.460 0.001 0.000 0.348 199 C C 0.834 175.604 174.990 -0.367 0.000 1.203 199 C CA -0.395 58.482 59.018 -0.234 0.000 1.911 199 C CB 2.057 29.601 27.740 -0.326 0.000 2.340 199 C HN 0.556 nan 8.230 nan 0.000 0.511 200 T N 1.577 115.822 114.554 -0.515 0.000 2.841 200 T HA 0.669 5.019 4.350 0.001 0.000 0.283 200 T C -1.223 173.041 174.700 -0.726 0.000 1.000 200 T CA -0.030 61.814 62.100 -0.427 0.000 0.977 200 T CB 0.582 69.353 68.868 -0.162 0.000 0.979 200 T HN 0.389 nan 8.240 nan 0.000 0.446 201 F N 3.543 123.300 119.950 -0.322 0.000 2.536 201 F HA 0.591 5.119 4.527 0.000 0.000 0.322 201 F C 0.342 175.852 175.800 -0.483 0.000 1.144 201 F CA -0.921 56.880 58.000 -0.332 0.000 0.924 201 F CB 1.618 40.392 39.000 -0.375 0.000 1.181 201 F HN 0.648 nan 8.300 nan 0.000 0.438 202 N N -0.881 117.635 118.700 -0.307 0.000 3.106 202 N HA 0.340 5.081 4.740 0.001 0.000 0.253 202 N C -1.188 174.175 175.510 -0.246 0.000 1.506 202 N CA -0.876 51.894 53.050 -0.467 0.000 0.876 202 N CB 0.891 38.844 38.487 -0.891 0.000 1.452 202 N HN 0.160 nan 8.380 nan 0.000 0.542 203 D N -0.783 119.489 120.400 -0.213 0.000 2.358 203 D HA 0.264 4.904 4.640 0.001 0.000 0.224 203 D C 1.211 177.502 176.300 -0.014 0.000 1.123 203 D CA 0.858 54.762 54.000 -0.159 0.000 0.833 203 D CB -0.421 40.260 40.800 -0.198 0.000 0.946 203 D HN 0.844 nan 8.370 nan 0.000 0.505 204 G N 1.051 109.829 108.800 -0.036 0.000 2.634 204 G HA2 -0.365 3.595 3.960 0.001 0.000 0.309 204 G HA3 -0.365 3.595 3.960 0.001 0.000 0.309 204 G C 1.008 175.932 174.900 0.040 0.000 1.265 204 G CA 0.502 45.602 45.100 0.001 0.000 0.998 204 G HN 0.278 nan 8.290 nan 0.000 0.551 205 S N 1.091 116.814 115.700 0.038 0.000 2.634 205 S HA 0.283 4.753 4.470 0.001 0.000 0.221 205 S C 1.005 175.639 174.600 0.056 0.000 0.952 205 S CA 0.264 58.488 58.200 0.040 0.000 0.930 205 S CB 0.008 63.215 63.200 0.011 0.000 0.780 205 S HN 0.465 nan 8.310 nan 0.000 0.498 206 R N 2.320 122.885 120.500 0.109 0.000 2.651 206 R HA 0.236 4.577 4.340 0.001 0.000 0.282 206 R C -2.978 173.504 176.300 0.304 0.000 1.565 206 R CA -1.558 54.642 56.100 0.166 0.000 1.661 206 R CB 1.041 31.419 30.300 0.129 0.000 1.189 206 R HN 0.183 nan 8.270 nan 0.000 0.621 207 P HA 0.047 nan 4.420 nan 0.000 0.272 207 P C -0.195 177.226 177.300 0.201 0.000 1.230 207 P CA -0.181 63.087 63.100 0.279 0.000 0.788 207 P CB 1.006 32.831 31.700 0.208 0.000 0.949 208 D N 0.234 120.728 120.400 0.157 0.000 2.265 208 D HA -0.132 4.508 4.640 0.001 0.000 0.208 208 D C 1.852 178.109 176.300 -0.071 0.000 0.977 208 D CA 1.513 55.543 54.000 0.050 0.000 0.871 208 D CB -0.518 40.291 40.800 0.015 0.000 0.925 208 D HN 0.423 nan 8.370 nan 0.000 0.485 209 S N -0.291 115.313 115.700 -0.159 0.000 2.442 209 S HA -0.159 4.311 4.470 0.001 0.000 0.236 209 S C 1.914 176.486 174.600 -0.046 0.000 1.007 209 S CA 1.477 59.604 58.200 -0.121 0.000 0.965 209 S CB -0.845 62.273 63.200 -0.138 0.000 0.773 209 S HN 0.379 nan 8.310 nan 0.000 0.504 210 T N -1.172 113.381 114.554 -0.001 0.000 3.148 210 T HA 0.240 4.590 4.350 0.001 0.000 0.253 210 T C 0.576 175.297 174.700 0.035 0.000 1.134 210 T CA -0.130 61.984 62.100 0.022 0.000 1.051 210 T CB -0.285 68.611 68.868 0.047 0.000 0.959 210 T HN 0.219 nan 8.240 nan 0.000 0.525 211 S N 3.778 119.497 115.700 0.032 0.000 2.562 211 S HA 0.499 4.970 4.470 0.001 0.000 0.275 211 S C -2.051 172.504 174.600 -0.076 0.000 1.281 211 S CA -1.091 57.130 58.200 0.035 0.000 1.045 211 S CB 1.181 64.404 63.200 0.039 0.000 0.962 211 S HN 0.415 nan 8.310 nan 0.000 0.503 212 P HA 0.346 nan 4.420 nan 0.000 0.279 212 P C -1.111 175.898 177.300 -0.486 0.000 1.282 212 P CA -0.644 62.240 63.100 -0.359 0.000 0.788 212 P CB 0.678 32.054 31.700 -0.541 0.000 1.139 213 K N 0.223 120.330 120.400 -0.488 0.000 2.292 213 K HA 0.460 4.780 4.320 0.001 0.000 0.257 213 K C -1.124 175.222 176.600 -0.424 0.000 0.940 213 K CA -0.433 55.649 56.287 -0.342 0.000 0.811 213 K CB 1.130 33.567 32.500 -0.105 0.000 1.120 213 K HN 0.389 nan 8.250 nan 0.000 0.428 214 Y N 1.615 121.854 120.300 -0.102 0.000 2.391 214 Y HA 0.195 4.744 4.550 -0.001 0.000 0.341 214 Y C -0.431 175.438 175.900 -0.051 0.000 0.965 214 Y CA -1.219 56.744 58.100 -0.228 0.000 1.067 214 Y CB 0.883 39.020 38.460 -0.537 0.000 1.199 214 Y HN 0.534 nan 8.280 nan 0.000 0.450 215 Y N 0.409 120.810 120.300 0.168 0.000 4.177 215 Y HA -0.196 4.354 4.550 0.001 0.000 0.227 215 Y C 1.504 177.468 175.900 0.107 0.000 1.154 215 Y CA 0.847 58.963 58.100 0.026 0.000 1.887 215 Y CB -1.822 36.461 38.460 -0.296 0.000 1.594 215 Y HN 0.998 nan 8.280 nan 0.000 0.668 216 G N -0.866 108.075 108.800 0.234 0.000 2.162 216 G HA2 -0.321 3.639 3.960 0.001 0.000 0.260 216 G HA3 -0.321 3.639 3.960 0.001 0.000 0.260 216 G C 0.271 175.299 174.900 0.214 0.000 0.976 216 G CA 0.290 45.501 45.100 0.184 0.000 0.655 216 G HN 0.427 nan 8.290 nan 0.000 0.533 217 R N -0.084 120.602 120.500 0.309 0.000 2.740 217 R HA 0.489 4.829 4.340 0.001 0.000 0.282 217 R C 0.150 176.646 176.300 0.327 0.000 0.969 217 R CA -0.987 55.338 56.100 0.375 0.000 0.918 217 R CB 1.463 32.119 30.300 0.593 0.000 1.175 217 R HN 0.270 nan 8.270 nan 0.000 0.464 218 K N 1.582 122.116 120.400 0.224 0.000 2.451 218 K HA -0.073 4.247 4.320 0.001 0.000 0.280 218 K C -0.659 175.999 176.600 0.097 0.000 1.020 218 K CA 0.129 56.470 56.287 0.090 0.000 1.008 218 K CB 0.296 32.826 32.500 0.051 0.000 0.917 218 K HN 0.450 nan 8.250 nan 0.000 0.478 219 Y N 4.517 124.599 120.300 -0.364 0.000 2.568 219 Y HA 0.088 4.639 4.550 0.002 0.000 0.338 219 Y C -0.388 175.193 175.900 -0.532 0.000 1.245 219 Y CA -0.407 57.290 58.100 -0.672 0.000 1.667 219 Y CB -0.095 37.842 38.460 -0.871 0.000 1.568 219 Y HN 0.552 nan 8.280 nan 0.000 0.471 220 Q N 3.524 123.088 119.800 -0.392 0.000 2.296 220 Q HA 0.098 4.439 4.340 0.001 0.000 0.263 220 Q C 0.021 175.633 176.000 -0.645 0.000 1.026 220 Q CA 0.468 56.053 55.803 -0.364 0.000 0.912 220 Q CB 0.299 28.978 28.738 -0.099 0.000 1.198 220 Q HN 0.651 nan 8.270 nan 0.000 0.407 221 H N 2.867 121.568 119.070 -0.615 0.000 2.575 221 H HA 0.150 4.706 4.556 -0.000 0.000 0.267 221 H C -0.268 174.570 175.328 -0.815 0.000 0.966 221 H CA 0.249 55.729 56.048 -0.947 0.000 1.165 221 H CB 0.500 29.275 29.762 -1.645 0.000 1.433 221 H HN 0.642 nan 8.280 nan 0.000 0.544 222 H N -0.658 118.322 119.070 -0.150 0.000 2.616 222 H HA 0.224 4.780 4.556 0.000 0.000 0.353 222 H C -0.051 175.259 175.328 -0.030 0.000 1.170 222 H CA -0.584 55.444 56.048 -0.032 0.000 1.212 222 H CB 2.272 32.050 29.762 0.027 0.000 1.653 222 H HN 0.035 nan 8.280 nan 0.000 0.537 223 D N -0.096 120.424 120.400 0.200 0.000 3.600 223 D HA 0.299 4.939 4.640 0.001 0.000 0.192 223 D C 0.654 177.087 176.300 0.222 0.000 1.100 223 D CA 0.081 54.151 54.000 0.117 0.000 1.334 223 D CB 0.154 40.972 40.800 0.031 0.000 0.959 223 D HN 0.590 nan 8.370 nan 0.000 0.221 224 G N -0.986 107.898 108.800 0.141 0.000 2.535 224 G HA2 0.378 4.338 3.960 0.001 0.000 0.303 224 G HA3 0.378 4.338 3.960 0.001 0.000 0.303 224 G C 0.047 174.916 174.900 -0.051 0.000 1.237 224 G CA -0.018 45.143 45.100 0.103 0.000 0.986 224 G HN 0.360 nan 8.290 nan 0.000 0.494 225 Q N -1.401 118.269 119.800 -0.217 0.000 2.389 225 Q HA 0.123 4.464 4.340 0.001 0.000 0.201 225 Q C 0.521 176.288 176.000 -0.388 0.000 0.956 225 Q CA 1.032 56.608 55.803 -0.379 0.000 0.871 225 Q CB 0.509 28.986 28.738 -0.434 0.000 0.990 225 Q HN 0.601 nan 8.270 nan 0.000 0.554 226 T N 0.306 114.696 114.554 -0.272 0.000 3.068 226 T HA 0.415 4.765 4.350 0.001 0.000 0.364 226 T C -1.195 173.536 174.700 0.053 0.000 1.161 226 T CA -0.867 61.138 62.100 -0.159 0.000 1.155 226 T CB 1.043 69.825 68.868 -0.143 0.000 1.060 226 T HN -0.175 nan 8.240 nan 0.000 0.513 227 D N 2.102 122.535 120.400 0.055 0.000 2.217 227 D HA 0.731 5.371 4.640 0.001 0.000 0.248 227 D C -0.523 175.876 176.300 0.165 0.000 1.008 227 D CA -0.418 53.664 54.000 0.136 0.000 0.914 227 D CB 1.949 42.783 40.800 0.057 0.000 1.182 227 D HN 0.826 nan 8.370 nan 0.000 0.451 228 A N 0.801 123.768 122.820 0.244 0.000 2.359 228 A HA 0.683 5.004 4.320 0.001 0.000 0.303 228 A C -0.592 177.038 177.584 0.076 0.000 1.066 228 A CA -0.465 51.629 52.037 0.095 0.000 0.730 228 A CB 1.217 20.173 19.000 -0.073 0.000 1.211 228 A HN 0.352 nan 8.150 nan 0.000 0.439 229 S N 0.711 116.421 115.700 0.016 0.000 2.685 229 S HA 0.592 5.062 4.470 0.001 0.000 0.282 229 S C -0.525 174.053 174.600 -0.037 0.000 1.159 229 S CA -0.811 57.391 58.200 0.003 0.000 0.833 229 S CB 1.058 64.263 63.200 0.009 0.000 1.151 229 S HN 0.828 nan 8.310 nan 0.000 0.485 230 N N 1.226 119.900 118.700 -0.044 0.000 2.669 230 N HA -0.187 4.554 4.740 0.001 0.000 0.266 230 N C 0.668 176.120 175.510 -0.096 0.000 1.024 230 N CA 1.329 54.339 53.050 -0.067 0.000 0.766 230 N CB -1.485 36.975 38.487 -0.046 0.000 0.898 230 N HN 1.342 nan 8.380 nan 0.000 0.548 231 G N -2.151 106.569 108.800 -0.134 0.000 2.148 231 G HA2 -0.171 3.789 3.960 0.001 0.000 0.254 231 G HA3 -0.171 3.789 3.960 0.001 0.000 0.254 231 G C 0.403 175.182 174.900 -0.202 0.000 0.981 231 G CA 0.830 45.823 45.100 -0.178 0.000 0.670 231 G HN 1.265 nan 8.290 nan 0.000 0.528 232 A N -0.492 122.222 122.820 -0.176 0.000 2.531 232 A HA 0.535 4.856 4.320 0.001 0.000 0.236 232 A C 0.494 177.887 177.584 -0.318 0.000 1.062 232 A CA 1.278 53.198 52.037 -0.194 0.000 0.760 232 A CB 0.314 19.222 19.000 -0.154 0.000 0.995 232 A HN 1.014 nan 8.150 nan 0.000 0.501 233 N N -0.856 117.622 118.700 -0.370 0.000 2.598 233 N HA 0.427 5.167 4.740 0.001 0.000 0.263 233 N C -1.787 173.395 175.510 -0.547 0.000 1.254 233 N CA -0.364 52.293 53.050 -0.654 0.000 0.863 233 N CB 0.543 38.449 38.487 -0.969 0.000 1.586 233 N HN 0.603 nan 8.380 nan 0.000 0.491 234 Y N -0.576 119.541 120.300 -0.305 0.000 2.978 234 Y HA -0.154 4.397 4.550 0.001 0.000 0.142 234 Y C -0.674 175.222 175.900 -0.008 0.000 1.837 234 Y CA 0.168 58.179 58.100 -0.147 0.000 0.947 234 Y CB -1.926 36.350 38.460 -0.305 0.000 1.519 234 Y HN 0.367 nan 8.280 nan 0.000 0.359 235 I N 0.561 121.226 120.570 0.159 0.000 2.545 235 I HA 0.582 4.752 4.170 0.001 0.000 0.292 235 I C 0.060 176.330 176.117 0.255 0.000 1.040 235 I CA -0.668 60.729 61.300 0.161 0.000 1.068 235 I CB 2.424 40.428 38.000 0.006 0.000 1.251 235 I HN 0.178 nan 8.210 nan 0.000 0.424 236 T N 6.787 121.525 114.554 0.306 0.000 2.809 236 T HA 0.575 4.925 4.350 0.001 0.000 0.284 236 T C -0.457 174.486 174.700 0.405 0.000 0.992 236 T CA -0.520 61.791 62.100 0.351 0.000 0.957 236 T CB 0.986 70.040 68.868 0.309 0.000 0.942 236 T HN 0.359 nan 8.240 nan 0.000 0.439 237 M N 3.633 123.407 119.600 0.289 0.000 2.078 237 M HA 0.468 4.949 4.480 0.001 0.000 0.320 237 M C -0.268 176.088 176.300 0.093 0.000 0.969 237 M CA -0.696 54.747 55.300 0.237 0.000 0.929 237 M CB 1.482 34.228 32.600 0.245 0.000 1.504 237 M HN 0.657 nan 8.290 nan 0.000 0.419 238 S N 1.186 116.920 115.700 0.057 0.000 2.548 238 S HA 0.649 5.119 4.470 0.001 0.000 0.286 238 S C -0.392 174.143 174.600 -0.109 0.000 1.098 238 S CA -0.671 57.394 58.200 -0.224 0.000 0.930 238 S CB 1.100 64.121 63.200 -0.299 0.000 1.070 238 S HN 0.798 nan 8.310 nan 0.000 0.480 239 Y N -0.348 119.812 120.300 -0.233 0.000 3.491 239 Y HA -0.217 4.333 4.550 0.000 0.000 0.215 239 Y C 0.146 175.857 175.900 -0.316 0.000 1.219 239 Y CA 0.528 58.413 58.100 -0.359 0.000 1.485 239 Y CB -2.208 35.718 38.460 -0.891 0.000 1.450 239 Y HN 0.725 nan 8.280 nan 0.000 0.603 240 N N -0.002 118.653 118.700 -0.075 0.000 2.492 240 N HA 0.296 5.036 4.740 0.001 0.000 0.289 240 N C -0.944 174.549 175.510 -0.029 0.000 1.133 240 N CA -0.546 52.460 53.050 -0.072 0.000 0.961 240 N CB 1.140 39.563 38.487 -0.107 0.000 1.186 240 N HN 0.115 nan 8.380 nan 0.000 0.493 241 Y N 2.205 122.393 120.300 -0.187 0.000 2.388 241 Y HA 0.335 4.886 4.550 0.001 0.000 0.328 241 Y C -1.423 174.448 175.900 -0.050 0.000 0.963 241 Y CA -1.418 56.637 58.100 -0.076 0.000 1.240 241 Y CB -0.272 38.191 38.460 0.006 0.000 1.118 241 Y HN 0.366 nan 8.280 nan 0.000 0.484 242 Y N 6.011 126.381 120.300 0.117 0.000 2.328 242 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 242 Y C -0.049 175.859 175.900 0.012 0.000 1.008 242 Y CA -0.291 57.802 58.100 -0.012 0.000 1.129 242 Y CB 0.792 39.178 38.460 -0.123 0.000 1.185 242 Y HN 0.694 nan 8.280 nan 0.000 0.476 243 H N -0.921 118.093 119.070 -0.093 0.000 3.037 243 H HA 0.432 4.988 4.556 0.000 0.000 0.355 243 H C -1.329 173.898 175.328 -0.168 0.000 1.263 243 H CA -1.529 54.446 56.048 -0.123 0.000 1.129 243 H CB 1.413 31.002 29.762 -0.289 0.000 1.861 243 H HN 0.496 nan 8.280 nan 0.000 0.546 244 D N 1.028 121.359 120.400 -0.116 0.000 2.904 244 D HA -0.245 4.395 4.640 0.001 0.000 0.231 244 D C -0.870 174.854 176.300 -0.959 0.000 1.185 244 D CA 1.877 55.599 54.000 -0.464 0.000 0.783 244 D CB -1.191 39.587 40.800 -0.037 0.000 0.961 244 D HN 0.887 nan 8.370 nan 0.000 0.409 245 H N -1.252 117.058 119.070 -1.267 0.000 3.068 245 H HA 0.207 4.763 4.556 0.001 0.000 0.342 245 H C 0.051 175.114 175.328 -0.441 0.000 1.284 245 H CA -0.565 54.987 56.048 -0.826 0.000 1.181 245 H CB 1.684 31.212 29.762 -0.389 0.000 1.898 245 H HN -0.135 nan 8.280 nan 0.000 0.540 246 D N 1.527 121.603 120.400 -0.539 0.000 2.191 246 D HA 0.022 4.663 4.640 0.001 0.000 0.221 246 D C -0.376 175.849 176.300 -0.126 0.000 1.006 246 D CA 0.803 54.703 54.000 -0.167 0.000 0.910 246 D CB 0.375 41.124 40.800 -0.085 0.000 1.031 246 D HN 0.497 nan 8.370 nan 0.000 0.447 247 K N 0.838 121.161 120.400 -0.128 0.000 2.250 247 K HA 0.195 4.515 4.320 0.001 0.000 0.280 247 K C 0.569 177.253 176.600 0.140 0.000 1.098 247 K CA -0.199 56.083 56.287 -0.007 0.000 0.916 247 K CB 1.744 34.236 32.500 -0.015 0.000 1.209 247 K HN -0.043 nan 8.250 nan 0.000 0.461 248 S N 2.132 117.846 115.700 0.023 0.000 2.325 248 S HA -0.000 4.470 4.470 0.001 0.000 0.214 248 S C 0.344 174.844 174.600 -0.167 0.000 1.031 248 S CA 0.682 58.846 58.200 -0.059 0.000 0.972 248 S CB 0.275 63.389 63.200 -0.143 0.000 0.908 248 S HN 0.496 nan 8.310 nan 0.000 0.453 249 S N 0.481 116.033 115.700 -0.247 0.000 2.776 249 S HA 0.521 4.992 4.470 0.001 0.000 0.284 249 S C -1.089 173.234 174.600 -0.462 0.000 1.160 249 S CA -0.513 57.482 58.200 -0.342 0.000 1.051 249 S CB 1.475 64.384 63.200 -0.485 0.000 1.037 249 S HN 0.522 nan 8.310 nan 0.000 0.485 250 I N 3.704 124.113 120.570 -0.267 0.000 2.362 250 I HA 0.571 4.741 4.170 0.001 0.000 0.289 250 I C -1.748 174.368 176.117 -0.003 0.000 0.994 250 I CA -0.854 60.325 61.300 -0.202 0.000 1.158 250 I CB 0.396 38.335 38.000 -0.101 0.000 1.315 250 I HN 0.415 nan 8.210 nan 0.000 0.451 251 F N 6.493 126.435 119.950 -0.012 0.000 2.347 251 F HA 0.705 5.233 4.527 0.001 0.000 0.366 251 F C 0.676 176.475 175.800 -0.001 0.000 1.107 251 F CA -1.608 56.386 58.000 -0.009 0.000 1.058 251 F CB 0.991 39.992 39.000 0.001 0.000 1.236 251 F HN 0.622 nan 8.300 nan 0.000 0.456 252 G N 1.516 110.421 108.800 0.175 0.000 3.380 252 G HA2 -0.023 3.937 3.960 0.001 0.000 0.685 252 G HA3 -0.023 3.937 3.960 0.001 0.000 0.685 252 G C 0.420 175.367 174.900 0.078 0.000 1.136 252 G CA -0.246 44.936 45.100 0.136 0.000 1.011 252 G HN 0.895 nan 8.290 nan 0.000 0.471 253 S N -0.237 115.496 115.700 0.056 0.000 2.501 253 S HA 0.590 5.060 4.470 0.001 0.000 0.220 253 S C 1.051 175.655 174.600 0.008 0.000 0.997 253 S CA 1.153 59.362 58.200 0.016 0.000 0.919 253 S CB 0.583 63.787 63.200 0.006 0.000 0.778 253 S HN 2.154 nan 8.310 nan 0.000 0.523 254 S N -0.530 115.200 115.700 0.050 0.000 2.535 254 S HA 0.404 4.874 4.470 0.001 0.000 0.272 254 S C -0.778 173.893 174.600 0.118 0.000 1.149 254 S CA -0.560 57.666 58.200 0.044 0.000 0.888 254 S CB 1.321 64.537 63.200 0.026 0.000 1.110 254 S HN 0.008 nan 8.310 nan 0.000 0.463 255 D N 2.139 122.572 120.400 0.054 0.000 2.218 255 D HA -0.003 4.637 4.640 0.001 0.000 0.204 255 D C 1.586 177.987 176.300 0.169 0.000 0.976 255 D CA 1.381 55.418 54.000 0.062 0.000 0.853 255 D CB -0.002 40.790 40.800 -0.013 0.000 0.939 255 D HN 0.453 nan 8.370 nan 0.000 0.481 256 S N -0.200 115.566 115.700 0.109 0.000 2.496 256 S HA -0.046 4.424 4.470 0.001 0.000 0.224 256 S C 1.234 175.875 174.600 0.068 0.000 0.996 256 S CA 0.046 58.295 58.200 0.082 0.000 0.927 256 S CB 0.149 63.367 63.200 0.030 0.000 0.774 256 S HN 0.093 nan 8.310 nan 0.000 0.524 257 K N 3.336 123.786 120.400 0.084 0.000 2.278 257 K HA 0.073 4.393 4.320 0.001 0.000 0.237 257 K C 1.133 177.569 176.600 -0.274 0.000 1.229 257 K CA 0.002 56.264 56.287 -0.042 0.000 1.155 257 K CB -0.454 32.033 32.500 -0.021 0.000 1.590 257 K HN 0.283 nan 8.250 nan 0.000 0.290 258 T N -2.501 111.896 114.554 -0.262 0.000 3.098 258 T HA -0.136 4.214 4.350 0.001 0.000 0.266 258 T C 1.577 175.968 174.700 -0.516 0.000 1.145 258 T CA 1.149 62.965 62.100 -0.473 0.000 1.092 258 T CB -0.207 68.575 68.868 -0.144 0.000 0.908 258 T HN 0.356 nan 8.240 nan 0.000 0.526 259 S N 1.231 116.708 115.700 -0.372 0.000 2.515 259 S HA -0.055 4.415 4.470 0.001 0.000 0.231 259 S C 1.349 175.727 174.600 -0.369 0.000 0.987 259 S CA 0.494 58.515 58.200 -0.299 0.000 0.936 259 S CB -0.295 62.787 63.200 -0.196 0.000 0.766 259 S HN 0.375 nan 8.310 nan 0.000 0.528 260 D N 1.808 121.886 120.400 -0.537 0.000 2.317 260 D HA 0.071 4.711 4.640 0.001 0.000 0.211 260 D C 0.192 176.193 176.300 -0.498 0.000 0.966 260 D CA 0.506 54.218 54.000 -0.480 0.000 0.876 260 D CB -0.485 40.081 40.800 -0.390 0.000 0.927 260 D HN 0.429 nan 8.370 nan 0.000 0.519 261 D N -0.699 119.305 120.400 -0.661 0.000 2.450 261 D HA 0.234 4.874 4.640 0.001 0.000 0.247 261 D C 1.449 177.599 176.300 -0.251 0.000 1.162 261 D CA 1.185 54.983 54.000 -0.337 0.000 0.879 261 D CB 0.476 41.123 40.800 -0.254 0.000 1.163 261 D HN 0.224 nan 8.370 nan 0.000 0.472 262 G N 2.946 111.612 108.800 -0.223 0.000 2.176 262 G HA2 -0.263 3.698 3.960 0.001 0.000 0.253 262 G HA3 -0.263 3.698 3.960 0.001 0.000 0.253 262 G C 0.543 175.214 174.900 -0.381 0.000 0.979 262 G CA 0.667 45.605 45.100 -0.270 0.000 0.641 262 G HN 0.598 nan 8.290 nan 0.000 0.530 263 K N -1.149 119.023 120.400 -0.381 0.000 2.158 263 K HA 0.814 5.134 4.320 0.001 0.000 0.243 263 K C 0.923 177.253 176.600 -0.450 0.000 1.079 263 K CA -0.765 55.242 56.287 -0.466 0.000 0.920 263 K CB 0.728 32.999 32.500 -0.383 0.000 1.400 263 K HN 0.406 nan 8.250 nan 0.000 0.561 264 L N 0.468 121.431 121.223 -0.433 0.000 3.634 264 L HA -0.258 4.082 4.340 0.001 0.000 0.423 264 L C -0.816 175.774 176.870 -0.466 0.000 1.253 264 L CA 0.474 55.093 54.840 -0.369 0.000 0.885 264 L CB -1.594 40.355 42.059 -0.184 0.000 1.789 264 L HN 0.461 nan 8.230 nan 0.000 0.904 265 K N 1.278 121.255 120.400 -0.704 0.000 2.220 265 K HA 0.552 4.872 4.320 0.001 0.000 0.283 265 K C -0.047 176.251 176.600 -0.503 0.000 1.098 265 K CA 0.039 55.730 56.287 -0.994 0.000 0.928 265 K CB 0.602 32.001 32.500 -1.834 0.000 1.214 265 K HN 0.227 nan 8.250 nan 0.000 0.442 266 I N 1.554 122.051 120.570 -0.122 0.000 2.545 266 I HA 0.201 4.371 4.170 0.001 0.000 0.292 266 I C -0.236 176.130 176.117 0.416 0.000 1.040 266 I CA -0.723 60.621 61.300 0.074 0.000 1.068 266 I CB 2.485 40.302 38.000 -0.305 0.000 1.251 266 I HN 0.315 nan 8.210 nan 0.000 0.424 267 T N 6.794 121.610 114.554 0.437 0.000 2.770 267 T HA 0.574 4.925 4.350 0.001 0.000 0.283 267 T C -0.387 174.501 174.700 0.314 0.000 0.988 267 T CA -0.428 61.943 62.100 0.453 0.000 0.957 267 T CB 0.743 69.895 68.868 0.473 0.000 0.930 267 T HN 0.256 nan 8.240 nan 0.000 0.443 268 L N 5.558 126.934 121.223 0.253 0.000 2.298 268 L HA 0.596 4.937 4.340 0.001 0.000 0.284 268 L C -0.240 176.618 176.870 -0.021 0.000 1.013 268 L CA -0.897 54.046 54.840 0.172 0.000 0.824 268 L CB 0.594 42.815 42.059 0.271 0.000 1.221 268 L HN 0.835 nan 8.230 nan 0.000 0.418 269 H N -0.596 118.341 119.070 -0.220 0.000 2.930 269 H HA 0.453 5.009 4.556 0.001 0.000 0.371 269 H C -0.367 174.723 175.328 -0.396 0.000 1.169 269 H CA -1.018 54.678 56.048 -0.587 0.000 1.157 269 H CB 0.880 29.875 29.762 -1.279 0.000 1.789 269 H HN 0.587 nan 8.280 nan 0.000 0.547 270 H N -0.474 118.382 119.070 -0.357 0.000 2.820 270 H HA -0.184 4.372 4.556 0.000 0.000 0.295 270 H C -0.600 174.500 175.328 -0.380 0.000 1.187 270 H CA 1.001 56.771 56.048 -0.464 0.000 1.144 270 H CB -1.405 27.687 29.762 -1.116 0.000 1.354 270 H HN 0.717 nan 8.280 nan 0.000 0.395 271 N N 0.940 119.558 118.700 -0.136 0.000 2.508 271 N HA 0.340 5.081 4.740 0.001 0.000 0.285 271 N C 0.280 175.728 175.510 -0.104 0.000 1.144 271 N CA -0.612 52.378 53.050 -0.100 0.000 0.978 271 N CB 1.580 40.038 38.487 -0.049 0.000 1.180 271 N HN 0.323 nan 8.380 nan 0.000 0.484 272 R N 1.500 121.931 120.500 -0.116 0.000 2.387 272 R HA 0.313 4.653 4.340 0.001 0.000 0.314 272 R C -1.446 174.831 176.300 -0.040 0.000 0.958 272 R CA -0.482 55.614 56.100 -0.006 0.000 0.846 272 R CB 0.543 30.837 30.300 -0.011 0.000 1.147 272 R HN 0.504 nan 8.270 nan 0.000 0.447 273 Y N 3.388 123.736 120.300 0.081 0.000 2.376 273 Y HA 0.323 4.873 4.550 0.000 0.000 0.326 273 Y C -0.193 175.804 175.900 0.162 0.000 0.970 273 Y CA -0.676 57.508 58.100 0.139 0.000 1.248 273 Y CB 1.594 40.061 38.460 0.012 0.000 1.117 273 Y HN 0.356 nan 8.280 nan 0.000 0.476 274 K N 3.246 123.872 120.400 0.376 0.000 2.376 274 K HA 0.364 4.684 4.320 0.001 0.000 0.257 274 K C -0.472 176.279 176.600 0.252 0.000 0.939 274 K CA -0.520 55.947 56.287 0.300 0.000 0.809 274 K CB 0.605 33.323 32.500 0.363 0.000 1.121 274 K HN 0.701 nan 8.250 nan 0.000 0.425 275 N N 2.998 121.828 118.700 0.216 0.000 2.714 275 N HA -0.180 4.560 4.740 0.001 0.000 0.253 275 N C -1.117 174.469 175.510 0.126 0.000 1.024 275 N CA 0.845 54.016 53.050 0.200 0.000 0.726 275 N CB -0.784 37.830 38.487 0.211 0.000 0.908 275 N HN 0.486 nan 8.380 nan 0.000 0.542 276 I N 0.354 121.018 120.570 0.157 0.000 2.378 276 I HA 0.193 4.363 4.170 0.001 0.000 0.291 276 I C 1.837 177.960 176.117 0.010 0.000 0.992 276 I CA -0.567 60.778 61.300 0.074 0.000 1.154 276 I CB 1.726 39.812 38.000 0.144 0.000 1.315 276 I HN -0.200 nan 8.210 nan 0.000 0.448 277 V N 5.662 125.549 119.914 -0.045 0.000 2.283 277 V HA -0.123 3.997 4.120 0.001 0.000 0.243 277 V C 0.834 176.672 176.094 -0.426 0.000 1.039 277 V CA 1.482 63.699 62.300 -0.138 0.000 1.016 277 V CB -0.398 31.404 31.823 -0.037 0.000 0.650 277 V HN 0.926 nan 8.190 nan 0.000 0.449 278 Q N -1.763 117.774 119.800 -0.437 0.000 2.648 278 Q HA 0.556 4.896 4.340 0.001 0.000 0.300 278 Q C -0.997 174.650 176.000 -0.588 0.000 0.954 278 Q CA -1.119 54.196 55.803 -0.813 0.000 0.757 278 Q CB 1.445 29.787 28.738 -0.661 0.000 1.482 278 Q HN 0.187 nan 8.270 nan 0.000 0.437 279 R N -0.781 119.295 120.500 -0.707 0.000 2.994 279 R HA -0.099 4.241 4.340 0.001 0.000 0.267 279 R C -1.051 175.082 176.300 -0.278 0.000 0.914 279 R CA 0.721 56.664 56.100 -0.262 0.000 0.668 279 R CB -2.022 28.175 30.300 -0.173 0.000 1.524 279 R HN 0.742 nan 8.270 nan 0.000 0.478 280 A N 1.214 123.887 122.820 -0.245 0.000 3.308 280 A HA 0.426 4.746 4.320 0.001 0.000 0.275 280 A C -2.290 175.244 177.584 -0.084 0.000 0.950 280 A CA -0.878 50.978 52.037 -0.302 0.000 0.987 280 A CB 0.709 19.427 19.000 -0.470 0.000 1.146 280 A HN 0.246 nan 8.150 nan 0.000 0.488 281 P HA 0.467 nan 4.420 nan 0.000 0.290 281 P C -0.934 176.316 177.300 -0.084 0.000 1.302 281 P CA -0.829 62.112 63.100 -0.266 0.000 0.893 281 P CB 1.469 32.798 31.700 -0.619 0.000 1.272 282 R N 0.738 121.144 120.500 -0.156 0.000 2.255 282 R HA 0.536 4.876 4.340 0.001 0.000 0.326 282 R C -1.317 174.941 176.300 -0.071 0.000 0.986 282 R CA -0.545 55.556 56.100 0.001 0.000 0.847 282 R CB 0.518 30.813 30.300 -0.007 0.000 1.111 282 R HN 0.265 nan 8.270 nan 0.000 0.452 283 V N 5.001 124.929 119.914 0.024 0.000 2.680 283 V HA 0.555 4.676 4.120 0.001 0.000 0.309 283 V C -0.215 175.891 176.094 0.021 0.000 1.052 283 V CA -0.911 61.429 62.300 0.066 0.000 0.908 283 V CB 2.106 34.010 31.823 0.134 0.000 1.001 283 V HN 0.776 nan 8.190 nan 0.000 0.431 284 R N 2.323 122.836 120.500 0.022 0.000 2.621 284 R HA 0.608 4.948 4.340 0.001 0.000 0.292 284 R C -0.210 176.098 176.300 0.013 0.000 0.969 284 R CA -0.617 55.415 56.100 -0.114 0.000 0.887 284 R CB 1.347 31.579 30.300 -0.114 0.000 1.180 284 R HN 0.626 nan 8.270 nan 0.000 0.450 285 F N -0.491 119.451 119.950 -0.013 0.000 2.586 285 F HA -0.302 4.225 4.527 0.001 0.000 0.638 285 F C 1.301 177.043 175.800 -0.097 0.000 0.493 285 F CA 1.836 59.804 58.000 -0.053 0.000 0.761 285 F CB -1.604 37.350 39.000 -0.077 0.000 1.635 285 F HN 0.749 nan 8.300 nan 0.000 0.259 286 G N 0.622 109.473 108.800 0.086 0.000 2.544 286 G HA2 0.365 4.326 3.960 0.001 0.000 0.242 286 G HA3 0.365 4.326 3.960 0.001 0.000 0.242 286 G C -0.196 174.616 174.900 -0.147 0.000 1.247 286 G CA -0.374 44.679 45.100 -0.078 0.000 0.840 286 G HN 0.370 nan 8.290 nan 0.000 0.578 287 Q N 0.274 119.824 119.800 -0.417 0.000 2.472 287 Q HA 0.307 4.647 4.340 0.001 0.000 0.227 287 Q C -0.550 175.306 176.000 -0.240 0.000 1.156 287 Q CA -0.250 55.093 55.803 -0.767 0.000 0.924 287 Q CB 1.232 28.975 28.738 -1.659 0.000 1.354 287 Q HN 0.225 nan 8.270 nan 0.000 0.525 288 V N 2.619 122.685 119.914 0.254 0.000 2.347 288 V HA 0.149 4.269 4.120 0.001 0.000 0.280 288 V C -0.288 176.235 176.094 0.714 0.000 1.021 288 V CA -0.695 61.868 62.300 0.438 0.000 0.847 288 V CB 1.124 33.155 31.823 0.347 0.000 0.990 288 V HN 0.698 nan 8.190 nan 0.000 0.444 289 H N 4.295 123.754 119.070 0.649 0.000 2.652 289 H HA 0.552 5.108 4.556 0.001 0.000 0.298 289 H C -1.155 174.418 175.328 0.408 0.000 1.076 289 H CA -0.593 55.788 56.048 0.555 0.000 1.360 289 H CB 1.367 31.433 29.762 0.506 0.000 1.421 289 H HN 0.472 nan 8.280 nan 0.000 0.464 290 V N 7.994 128.119 119.914 0.352 0.000 2.326 290 V HA 0.172 4.292 4.120 0.001 0.000 0.281 290 V C -1.050 175.131 176.094 0.145 0.000 1.015 290 V CA -0.581 61.804 62.300 0.142 0.000 0.823 290 V CB 0.212 32.005 31.823 -0.051 0.000 1.009 290 V HN 0.660 nan 8.190 nan 0.000 0.436 291 Y N 1.620 121.884 120.300 -0.060 0.000 2.534 291 Y HA 0.539 5.090 4.550 0.001 0.000 0.345 291 Y C 0.065 175.916 175.900 -0.082 0.000 1.031 291 Y CA -1.596 56.455 58.100 -0.082 0.000 1.022 291 Y CB 1.163 39.469 38.460 -0.256 0.000 1.292 291 Y HN 0.606 nan 8.280 nan 0.000 0.459 292 N N 1.656 120.399 118.700 0.072 0.000 2.735 292 N HA -0.257 4.484 4.740 0.001 0.000 0.248 292 N C -1.280 174.129 175.510 -0.168 0.000 1.083 292 N CA 0.620 53.590 53.050 -0.134 0.000 0.703 292 N CB -0.682 37.484 38.487 -0.535 0.000 1.005 292 N HN 0.686 nan 8.380 nan 0.000 0.550 293 N N 0.361 119.096 118.700 0.059 0.000 2.466 293 N HA 0.301 5.042 4.740 0.001 0.000 0.294 293 N C -1.042 174.548 175.510 0.133 0.000 1.129 293 N CA -0.120 52.966 53.050 0.060 0.000 0.931 293 N CB 1.184 39.739 38.487 0.113 0.000 1.193 293 N HN 0.150 nan 8.380 nan 0.000 0.500 294 Y N 1.586 121.814 120.300 -0.119 0.000 2.350 294 Y HA 0.381 4.931 4.550 0.001 0.000 0.338 294 Y C -1.515 174.323 175.900 -0.104 0.000 0.961 294 Y CA -0.873 57.211 58.100 -0.025 0.000 1.100 294 Y CB 0.509 38.975 38.460 0.009 0.000 1.179 294 Y HN 0.381 nan 8.280 nan 0.000 0.454 295 Y N 4.273 124.320 120.300 -0.423 0.000 2.341 295 Y HA 0.468 5.019 4.550 0.000 0.000 0.338 295 Y C -0.582 174.960 175.900 -0.598 0.000 0.965 295 Y CA -1.015 56.905 58.100 -0.300 0.000 1.108 295 Y CB 1.560 39.926 38.460 -0.158 0.000 1.180 295 Y HN 0.573 nan 8.280 nan 0.000 0.458 296 E N 1.544 121.604 120.200 -0.233 0.000 2.292 296 E HA 0.882 5.232 4.350 0.001 0.000 0.272 296 E C -0.658 175.936 176.600 -0.010 0.000 0.881 296 E CA -1.212 55.068 56.400 -0.201 0.000 0.754 296 E CB 2.656 32.259 29.700 -0.162 0.000 1.201 296 E HN 0.765 nan 8.360 nan 0.000 0.425 297 G N 0.553 109.326 108.800 -0.045 0.000 2.427 297 G HA2 0.477 4.438 3.960 0.001 0.000 0.306 297 G HA3 0.477 4.438 3.960 0.001 0.000 0.306 297 G C -1.533 173.365 174.900 -0.004 0.000 1.280 297 G CA -0.251 44.877 45.100 0.046 0.000 0.837 297 G HN 0.619 nan 8.290 nan 0.000 0.482 298 S N -1.638 114.104 115.700 0.070 0.000 2.548 298 S HA 0.562 5.032 4.470 0.001 0.000 0.276 298 S C 1.114 175.777 174.600 0.104 0.000 1.129 298 S CA 0.755 58.985 58.200 0.049 0.000 0.931 298 S CB 1.522 64.753 63.200 0.052 0.000 1.068 298 S HN 1.608 nan 8.310 nan 0.000 0.480 299 T N 0.367 114.971 114.554 0.082 0.000 3.085 299 T HA 0.034 4.384 4.350 0.001 0.000 0.263 299 T C 1.232 175.978 174.700 0.078 0.000 1.127 299 T CA 1.011 63.178 62.100 0.112 0.000 1.103 299 T CB -0.369 68.555 68.868 0.094 0.000 0.921 299 T HN 0.770 nan 8.240 nan 0.000 0.510 300 S N 0.444 116.179 115.700 0.059 0.000 2.602 300 S HA 0.356 4.826 4.470 0.001 0.000 0.240 300 S C 0.601 175.228 174.600 0.045 0.000 0.992 300 S CA -0.472 57.755 58.200 0.044 0.000 0.971 300 S CB -0.108 63.111 63.200 0.032 0.000 0.855 300 S HN 0.439 nan 8.310 nan 0.000 0.481 301 S N 1.867 117.605 115.700 0.063 0.000 2.568 301 S HA 0.210 4.680 4.470 0.001 0.000 0.282 301 S C 1.326 175.948 174.600 0.037 0.000 1.338 301 S CA 0.158 58.396 58.200 0.064 0.000 1.045 301 S CB 0.745 64.007 63.200 0.103 0.000 0.873 301 S HN 0.628 nan 8.310 nan 0.000 0.516 302 S N 2.598 118.310 115.700 0.020 0.000 2.528 302 S HA 0.017 4.487 4.470 0.001 0.000 0.219 302 S C 1.517 176.082 174.600 -0.058 0.000 0.985 302 S CA 0.540 58.734 58.200 -0.010 0.000 0.914 302 S CB -0.350 62.847 63.200 -0.005 0.000 0.776 302 S HN 0.820 nan 8.310 nan 0.000 0.526 303 S N -0.077 115.581 115.700 -0.071 0.000 2.655 303 S HA 0.310 4.780 4.470 0.001 0.000 0.231 303 S C -0.096 174.245 174.600 -0.432 0.000 1.044 303 S CA -0.270 57.775 58.200 -0.257 0.000 0.910 303 S CB -0.516 62.580 63.200 -0.174 0.000 0.833 303 S HN 0.452 nan 8.310 nan 0.000 0.581 304 Y N 3.568 123.895 120.300 0.045 0.000 2.662 304 Y HA 0.526 5.077 4.550 0.002 0.000 0.358 304 Y C -2.910 173.025 175.900 0.058 0.000 1.041 304 Y CA -2.874 55.249 58.100 0.040 0.000 1.184 304 Y CB 0.996 39.486 38.460 0.050 0.000 1.114 304 Y HN 0.234 nan 8.280 nan 0.000 0.650 305 P HA -0.006 nan 4.420 nan 0.000 0.271 305 P C -0.128 177.264 177.300 0.154 0.000 1.216 305 P CA -0.082 63.103 63.100 0.142 0.000 0.771 305 P CB 0.865 32.619 31.700 0.089 0.000 0.864 306 F N 2.967 122.935 119.950 0.030 0.000 2.578 306 F HA 0.057 4.584 4.527 0.000 0.000 0.376 306 F C 1.514 177.305 175.800 -0.015 0.000 1.085 306 F CA 0.981 58.975 58.000 -0.009 0.000 1.260 306 F CB 0.786 39.772 39.000 -0.024 0.000 1.095 306 F HN 0.317 nan 8.300 nan 0.000 0.573 307 S N 4.730 120.070 115.700 -0.600 0.000 2.748 307 S HA 0.241 4.711 4.470 0.001 0.000 0.241 307 S C -0.818 173.484 174.600 -0.496 0.000 1.064 307 S CA 0.482 58.475 58.200 -0.345 0.000 0.892 307 S CB -0.083 63.017 63.200 -0.167 0.000 0.810 307 S HN 0.745 nan 8.310 nan 0.000 0.555 308 Y N -2.169 117.526 120.300 -1.009 0.000 2.677 308 Y HA 0.811 5.361 4.550 0.000 0.000 0.334 308 Y C 0.246 175.677 175.900 -0.783 0.000 1.196 308 Y CA -0.735 56.889 58.100 -0.792 0.000 1.059 308 Y CB 0.700 38.958 38.460 -0.336 0.000 1.315 308 Y HN -0.002 nan 8.280 nan 0.000 0.455 309 A N 0.469 123.094 122.820 -0.325 0.000 1.982 309 A HA 0.297 4.617 4.320 0.001 0.000 0.217 309 A C -0.336 177.177 177.584 -0.118 0.000 1.457 309 A CA 0.254 52.018 52.037 -0.455 0.000 0.654 309 A CB -0.183 18.240 19.000 -0.962 0.000 1.150 309 A HN 0.630 nan 8.150 nan 0.000 0.509 310 W N 0.473 121.783 121.300 0.018 0.000 2.351 310 W HA 0.602 5.262 4.660 0.001 0.000 0.311 310 W C 0.196 176.823 176.519 0.180 0.000 1.168 310 W CA -1.214 56.172 57.345 0.067 0.000 1.200 310 W CB 0.156 29.613 29.460 -0.004 0.000 1.221 310 W HN 0.397 nan 8.180 nan 0.000 0.519 311 G N 4.356 113.434 108.800 0.463 0.000 2.377 311 G HA2 0.475 4.435 3.960 0.001 0.000 0.316 311 G HA3 0.475 4.435 3.960 0.001 0.000 0.316 311 G C -0.648 174.414 174.900 0.271 0.000 1.115 311 G CA -0.626 44.695 45.100 0.370 0.000 0.952 311 G HN 0.277 nan 8.290 nan 0.000 0.441 312 I N 3.676 124.350 120.570 0.172 0.000 2.256 312 I HA 0.254 4.425 4.170 0.001 0.000 0.294 312 I C 1.128 177.345 176.117 0.167 0.000 1.127 312 I CA -0.680 60.694 61.300 0.123 0.000 1.247 312 I CB 0.051 38.075 38.000 0.041 0.000 1.460 312 I HN 0.383 nan 8.210 nan 0.000 0.511 313 G N 4.728 113.608 108.800 0.133 0.000 2.557 313 G HA2 0.255 4.215 3.960 0.001 0.000 0.302 313 G HA3 0.255 4.215 3.960 0.001 0.000 0.302 313 G C -0.137 174.716 174.900 -0.078 0.000 1.311 313 G CA -0.801 44.332 45.100 0.055 0.000 1.030 313 G HN 0.546 nan 8.290 nan 0.000 0.509 314 K N -0.039 120.254 120.400 -0.177 0.000 2.440 314 K HA 0.037 4.357 4.320 0.001 0.000 0.275 314 K C 0.882 177.194 176.600 -0.480 0.000 1.082 314 K CA 1.207 57.311 56.287 -0.306 0.000 1.135 314 K CB -0.184 32.085 32.500 -0.385 0.000 0.864 314 K HN 0.640 nan 8.250 nan 0.000 0.479 315 S N 2.031 117.564 115.700 -0.278 0.000 3.445 315 S HA -0.184 4.287 4.470 0.001 0.000 0.319 315 S C -0.099 174.431 174.600 -0.116 0.000 1.209 315 S CA 0.803 58.888 58.200 -0.193 0.000 0.934 315 S CB -1.410 61.644 63.200 -0.242 0.000 0.999 315 S HN 0.894 nan 8.310 nan 0.000 0.582 316 S N 0.470 116.119 115.700 -0.086 0.000 2.576 316 S HA 0.519 4.990 4.470 0.001 0.000 0.276 316 S C -0.055 174.596 174.600 0.084 0.000 1.339 316 S CA -0.355 57.848 58.200 0.005 0.000 1.039 316 S CB 1.253 64.469 63.200 0.028 0.000 0.902 316 S HN 0.492 nan 8.310 nan 0.000 0.516 317 K N 1.794 122.279 120.400 0.140 0.000 3.206 317 K HA 0.364 4.685 4.320 0.001 0.000 0.180 317 K C -0.960 175.925 176.600 0.475 0.000 1.088 317 K CA -0.087 56.373 56.287 0.289 0.000 0.872 317 K CB 0.316 32.944 32.500 0.214 0.000 0.976 317 K HN 0.626 nan 8.250 nan 0.000 0.564 318 I N 1.711 122.471 120.570 0.316 0.000 2.533 318 I HA -0.011 4.160 4.170 0.001 0.000 0.284 318 I C -0.339 175.976 176.117 0.331 0.000 1.109 318 I CA -0.170 61.302 61.300 0.287 0.000 1.412 318 I CB 0.159 38.186 38.000 0.046 0.000 1.396 318 I HN 0.288 nan 8.210 nan 0.000 0.543 319 Y N 6.910 127.382 120.300 0.287 0.000 2.464 319 Y HA 0.630 5.180 4.550 0.001 0.000 0.326 319 Y C -0.096 175.914 175.900 0.184 0.000 0.969 319 Y CA -0.734 57.455 58.100 0.149 0.000 1.270 319 Y CB 0.975 39.283 38.460 -0.254 0.000 1.103 319 Y HN 0.596 nan 8.280 nan 0.000 0.491 320 A N 5.640 128.479 122.820 0.031 0.000 2.318 320 A HA 0.739 5.059 4.320 0.001 0.000 0.324 320 A C -1.039 176.584 177.584 0.064 0.000 1.170 320 A CA -0.648 51.368 52.037 -0.034 0.000 0.810 320 A CB 0.963 19.652 19.000 -0.519 0.000 1.198 320 A HN 0.781 nan 8.150 nan 0.000 0.484 321 Q N 1.456 121.369 119.800 0.188 0.000 2.305 321 Q HA 0.353 4.693 4.340 0.001 0.000 0.271 321 Q C -1.053 175.056 176.000 0.182 0.000 1.046 321 Q CA -1.040 54.865 55.803 0.169 0.000 0.798 321 Q CB 1.688 30.543 28.738 0.195 0.000 1.286 321 Q HN 0.772 nan 8.270 nan 0.000 0.435 322 N N 2.142 120.929 118.700 0.144 0.000 2.667 322 N HA -0.180 4.560 4.740 0.001 0.000 0.263 322 N C -1.425 174.204 175.510 0.198 0.000 1.038 322 N CA 0.827 53.965 53.050 0.147 0.000 0.749 322 N CB -0.963 37.594 38.487 0.117 0.000 0.892 322 N HN 0.563 nan 8.380 nan 0.000 0.546 323 N N -0.362 118.498 118.700 0.267 0.000 2.417 323 N HA 0.543 5.284 4.740 0.001 0.000 0.300 323 N C -0.368 175.327 175.510 0.309 0.000 1.102 323 N CA -0.420 52.851 53.050 0.369 0.000 0.886 323 N CB 2.053 40.917 38.487 0.628 0.000 1.203 323 N HN -0.090 nan 8.380 nan 0.000 0.496 324 V N 2.629 122.756 119.914 0.354 0.000 2.487 324 V HA 0.512 4.633 4.120 0.001 0.000 0.298 324 V C -0.084 176.169 176.094 0.265 0.000 1.028 324 V CA -0.639 61.840 62.300 0.299 0.000 0.860 324 V CB 1.544 33.594 31.823 0.378 0.000 0.991 324 V HN 0.501 nan 8.190 nan 0.000 0.427 325 I N 3.790 124.404 120.570 0.073 0.000 2.410 325 I HA 0.457 4.627 4.170 0.001 0.000 0.286 325 I C -0.997 175.041 176.117 -0.131 0.000 1.009 325 I CA -0.327 60.916 61.300 -0.095 0.000 1.111 325 I CB 1.920 39.756 38.000 -0.274 0.000 1.262 325 I HN 0.478 nan 8.210 nan 0.000 0.443 326 D N 6.766 127.052 120.400 -0.189 0.000 2.462 326 D HA 0.355 4.996 4.640 0.001 0.000 0.249 326 D C -0.768 175.407 176.300 -0.208 0.000 1.117 326 D CA 0.033 53.960 54.000 -0.121 0.000 0.900 326 D CB 1.990 42.806 40.800 0.027 0.000 1.039 326 D HN 0.047 nan 8.370 nan 0.000 0.516 327 V N 4.002 123.753 119.914 -0.272 0.000 2.439 327 V HA 0.260 4.380 4.120 0.001 0.000 0.277 327 V C -2.313 173.659 176.094 -0.202 0.000 1.008 327 V CA -1.741 60.363 62.300 -0.327 0.000 0.846 327 V CB 1.845 33.252 31.823 -0.693 0.000 1.031 327 V HN 0.201 nan 8.190 nan 0.000 0.441 328 P HA 0.194 nan 4.420 nan 0.000 0.262 328 P C 1.128 178.389 177.300 -0.066 0.000 1.182 328 P CA 1.518 64.576 63.100 -0.071 0.000 0.761 328 P CB 0.648 32.325 31.700 -0.038 0.000 0.795 329 G N 1.556 110.323 108.800 -0.055 0.000 2.184 329 G HA2 -0.277 3.683 3.960 0.001 0.000 0.264 329 G HA3 -0.277 3.683 3.960 0.001 0.000 0.264 329 G C -0.067 174.805 174.900 -0.046 0.000 0.975 329 G CA -0.153 44.923 45.100 -0.041 0.000 0.642 329 G HN 0.567 nan 8.290 nan 0.000 0.536 330 L N 2.346 123.523 121.223 -0.077 0.000 2.397 330 L HA 0.663 5.004 4.340 0.001 0.000 0.271 330 L C 1.126 177.957 176.870 -0.064 0.000 1.148 330 L CA 0.427 55.222 54.840 -0.074 0.000 0.825 330 L CB 1.152 43.121 42.059 -0.150 0.000 1.117 330 L HN 0.578 nan 8.230 nan 0.000 0.456 331 S N 3.266 118.941 115.700 -0.043 0.000 2.632 331 S HA 0.555 5.026 4.470 0.001 0.000 0.271 331 S C 1.139 175.705 174.600 -0.057 0.000 1.260 331 S CA -0.252 57.922 58.200 -0.044 0.000 1.010 331 S CB 1.345 64.526 63.200 -0.032 0.000 0.965 331 S HN 0.886 nan 8.310 nan 0.000 0.534 332 A N 2.061 124.845 122.820 -0.059 0.000 1.908 332 A HA 0.081 4.401 4.320 0.001 0.000 0.218 332 A C 2.372 179.912 177.584 -0.072 0.000 1.181 332 A CA 1.920 53.914 52.037 -0.071 0.000 0.627 332 A CB -1.679 17.286 19.000 -0.059 0.000 0.818 332 A HN 1.404 nan 8.150 nan 0.000 0.445 333 A N -0.616 122.170 122.820 -0.058 0.000 1.972 333 A HA -0.104 4.216 4.320 0.001 0.000 0.219 333 A C 1.806 179.351 177.584 -0.065 0.000 1.169 333 A CA 1.561 53.562 52.037 -0.060 0.000 0.635 333 A CB -0.253 18.714 19.000 -0.055 0.000 0.810 333 A HN 0.326 nan 8.150 nan 0.000 0.446 334 K N 0.569 120.943 120.400 -0.044 0.000 2.505 334 K HA -0.011 4.310 4.320 0.001 0.000 0.192 334 K C 1.634 178.258 176.600 0.040 0.000 1.025 334 K CA 1.108 57.389 56.287 -0.009 0.000 1.086 334 K CB -0.688 31.828 32.500 0.027 0.000 0.840 334 K HN 0.757 nan 8.250 nan 0.000 0.514 335 T N -1.066 113.464 114.554 -0.041 0.000 2.951 335 T HA -0.005 4.345 4.350 0.001 0.000 0.268 335 T C 1.375 175.986 174.700 -0.149 0.000 1.073 335 T CA 0.335 62.373 62.100 -0.105 0.000 1.134 335 T CB -0.432 68.252 68.868 -0.307 0.000 0.884 335 T HN 0.321 nan 8.240 nan 0.000 0.479 336 I N -2.308 118.195 120.570 -0.112 0.000 3.067 336 I HA 0.813 4.984 4.170 0.001 0.000 0.312 336 I C -0.864 175.111 176.117 -0.237 0.000 1.073 336 I CA -1.448 59.798 61.300 -0.090 0.000 1.016 336 I CB 2.439 40.434 38.000 -0.008 0.000 1.227 336 I HN -0.059 nan 8.210 nan 0.000 0.456 337 S N 1.971 117.374 115.700 -0.496 0.000 2.594 337 S HA 0.653 5.123 4.470 0.001 0.000 0.296 337 S C -1.009 173.083 174.600 -0.847 0.000 1.124 337 S CA -0.487 57.197 58.200 -0.860 0.000 1.011 337 S CB 1.559 63.832 63.200 -1.545 0.000 1.016 337 S HN 0.500 nan 8.310 nan 0.000 0.485 338 V N 6.170 125.653 119.914 -0.718 0.000 2.394 338 V HA 0.578 4.698 4.120 0.001 0.000 0.282 338 V C -0.625 175.076 176.094 -0.654 0.000 1.031 338 V CA -0.319 61.679 62.300 -0.503 0.000 0.881 338 V CB 0.458 32.124 31.823 -0.261 0.000 0.982 338 V HN 0.801 nan 8.190 nan 0.000 0.451 339 F N 1.137 121.005 119.950 -0.136 0.000 2.611 339 F HA 0.503 5.030 4.527 0.000 0.000 0.374 339 F C 1.044 176.787 175.800 -0.095 0.000 1.110 339 F CA -0.850 57.080 58.000 -0.118 0.000 1.090 339 F CB 0.941 39.870 39.000 -0.119 0.000 1.388 339 F HN 0.481 nan 8.300 nan 0.000 0.501 340 S N 0.137 115.924 115.700 0.146 0.000 2.596 340 S HA 0.358 4.828 4.470 0.001 0.000 0.298 340 S C 0.898 175.499 174.600 0.001 0.000 1.255 340 S CA -0.004 58.220 58.200 0.040 0.000 1.083 340 S CB -0.051 63.162 63.200 0.023 0.000 0.837 340 S HN 1.539 nan 8.310 nan 0.000 0.499 341 G N 2.523 111.311 108.800 -0.020 0.000 2.179 341 G HA2 -0.146 3.815 3.960 0.001 0.000 0.260 341 G HA3 -0.146 3.815 3.960 0.001 0.000 0.260 341 G C 0.435 175.307 174.900 -0.047 0.000 0.977 341 G CA -0.173 44.899 45.100 -0.046 0.000 0.641 341 G HN 1.534 nan 8.290 nan 0.000 0.533 342 G N 0.098 108.884 108.800 -0.024 0.000 2.351 342 G HA2 0.571 4.532 3.960 0.001 0.000 0.287 342 G HA3 0.571 4.532 3.960 0.001 0.000 0.287 342 G C 0.897 175.786 174.900 -0.017 0.000 1.159 342 G CA 1.098 46.189 45.100 -0.015 0.000 0.929 342 G HN 1.240 nan 8.290 nan 0.000 0.435 343 T N -1.294 113.257 114.554 -0.004 0.000 2.969 343 T HA 0.596 4.946 4.350 0.001 0.000 0.258 343 T C 0.688 175.399 174.700 0.019 0.000 0.962 343 T CA 0.692 62.794 62.100 0.002 0.000 0.903 343 T CB 0.552 69.423 68.868 0.005 0.000 1.177 343 T HN 1.089 nan 8.240 nan 0.000 0.511 344 A N 0.885 123.727 122.820 0.037 0.000 2.498 344 A HA 0.887 5.208 4.320 0.001 0.000 0.298 344 A C -1.953 175.679 177.584 0.080 0.000 1.075 344 A CA -0.880 51.193 52.037 0.061 0.000 0.714 344 A CB 1.958 21.008 19.000 0.083 0.000 1.299 344 A HN 0.677 nan 8.150 nan 0.000 0.407 345 L N 0.640 121.913 121.223 0.084 0.000 2.611 345 L HA 0.581 4.922 4.340 0.001 0.000 0.260 345 L C -2.119 174.795 176.870 0.072 0.000 0.924 345 L CA -0.199 54.692 54.840 0.086 0.000 0.901 345 L CB 1.699 43.806 42.059 0.079 0.000 1.369 345 L HN 0.808 nan 8.230 nan 0.000 0.415 346 Y N 5.165 125.407 120.300 -0.096 0.000 2.334 346 Y HA 0.688 5.238 4.550 0.001 0.000 0.336 346 Y C -1.122 174.621 175.900 -0.262 0.000 0.960 346 Y CA -0.436 57.527 58.100 -0.230 0.000 1.164 346 Y CB 0.944 39.133 38.460 -0.452 0.000 1.155 346 Y HN 0.714 nan 8.280 nan 0.000 0.478 347 D N 3.830 123.840 120.400 -0.651 0.000 2.896 347 D HA 0.419 5.059 4.640 0.001 0.000 0.241 347 D C -1.553 174.411 176.300 -0.561 0.000 1.188 347 D CA -0.588 53.155 54.000 -0.428 0.000 0.879 347 D CB 1.979 42.775 40.800 -0.008 0.000 1.553 347 D HN 0.498 nan 8.370 nan 0.000 0.515 348 S N -0.035 115.428 115.700 -0.394 0.000 2.541 348 S HA 0.633 5.104 4.470 0.001 0.000 0.280 348 S C 0.813 175.379 174.600 -0.057 0.000 1.112 348 S CA -0.086 57.961 58.200 -0.255 0.000 0.925 348 S CB 1.513 64.568 63.200 -0.241 0.000 1.067 348 S HN 1.322 nan 8.310 nan 0.000 0.479 349 G N 1.733 110.518 108.800 -0.025 0.000 2.153 349 G HA2 -0.235 3.725 3.960 0.001 0.000 0.252 349 G HA3 -0.235 3.725 3.960 0.001 0.000 0.252 349 G C 0.130 175.066 174.900 0.060 0.000 0.994 349 G CA 0.220 45.336 45.100 0.027 0.000 0.698 349 G HN 1.151 nan 8.290 nan 0.000 0.521 350 T N 1.074 115.663 114.554 0.059 0.000 2.853 350 T HA 0.480 4.831 4.350 0.001 0.000 0.298 350 T C 0.613 175.340 174.700 0.043 0.000 0.978 350 T CA 0.239 62.392 62.100 0.089 0.000 1.152 350 T CB 1.131 70.054 68.868 0.091 0.000 0.914 350 T HN 0.328 nan 8.240 nan 0.000 0.539 351 L N 4.135 125.391 121.223 0.055 0.000 2.313 351 L HA 0.551 4.891 4.340 0.001 0.000 0.283 351 L C -0.607 176.264 176.870 0.001 0.000 1.013 351 L CA -1.065 53.796 54.840 0.034 0.000 0.816 351 L CB 1.521 43.618 42.059 0.064 0.000 1.236 351 L HN 0.407 nan 8.230 nan 0.000 0.419 352 L N 5.224 126.428 121.223 -0.031 0.000 2.316 352 L HA 0.483 4.823 4.340 0.001 0.000 0.280 352 L C 0.059 176.900 176.870 -0.048 0.000 1.006 352 L CA 0.099 54.896 54.840 -0.071 0.000 0.836 352 L CB 0.679 42.675 42.059 -0.106 0.000 1.221 352 L HN 0.566 nan 8.230 nan 0.000 0.418 353 N N 4.340 123.016 118.700 -0.040 0.000 2.727 353 N HA -0.219 4.522 4.740 0.001 0.000 0.249 353 N C 0.995 176.506 175.510 0.001 0.000 1.048 353 N CA 1.245 54.283 53.050 -0.021 0.000 0.714 353 N CB -1.269 37.193 38.487 -0.042 0.000 0.959 353 N HN 1.242 nan 8.380 nan 0.000 0.544 354 G N -2.362 106.449 108.800 0.020 0.000 2.184 354 G HA2 -0.333 3.628 3.960 0.001 0.000 0.264 354 G HA3 -0.333 3.628 3.960 0.001 0.000 0.264 354 G C 0.195 175.103 174.900 0.013 0.000 0.975 354 G CA 0.869 45.984 45.100 0.024 0.000 0.642 354 G HN 0.540 nan 8.290 nan 0.000 0.536 355 T N 1.611 116.166 114.554 0.001 0.000 2.795 355 T HA 0.536 4.886 4.350 0.001 0.000 0.282 355 T C 0.245 174.941 174.700 -0.006 0.000 0.980 355 T CA -0.396 61.700 62.100 -0.005 0.000 1.012 355 T CB 1.509 70.368 68.868 -0.015 0.000 0.936 355 T HN 0.385 nan 8.240 nan 0.000 0.457 356 Q N 2.725 122.523 119.800 -0.003 0.000 2.297 356 Q HA 0.459 4.799 4.340 0.001 0.000 0.267 356 Q C 0.070 176.060 176.000 -0.016 0.000 1.006 356 Q CA -0.040 55.760 55.803 -0.004 0.000 0.896 356 Q CB 0.278 29.015 28.738 -0.002 0.000 1.186 356 Q HN 0.662 nan 8.270 nan 0.000 0.392 357 I N -1.110 119.447 120.570 -0.022 0.000 3.145 357 I HA 0.581 4.751 4.170 0.001 0.000 0.313 357 I C -0.825 175.271 176.117 -0.034 0.000 1.122 357 I CA -1.220 60.060 61.300 -0.033 0.000 0.987 357 I CB 2.244 40.216 38.000 -0.047 0.000 1.236 357 I HN 0.299 nan 8.210 nan 0.000 0.453 358 N N 2.033 120.709 118.700 -0.040 0.000 2.623 358 N HA 0.460 5.201 4.740 0.001 0.000 0.256 358 N C 0.311 175.801 175.510 -0.034 0.000 1.045 358 N CA -0.064 52.958 53.050 -0.047 0.000 0.863 358 N CB 1.851 40.302 38.487 -0.059 0.000 1.182 358 N HN 0.907 nan 8.380 nan 0.000 0.523 359 A N 2.420 125.234 122.820 -0.010 0.000 1.902 359 A HA -0.131 4.190 4.320 0.001 0.000 0.217 359 A C 2.144 179.733 177.584 0.008 0.000 1.181 359 A CA 1.906 53.941 52.037 -0.003 0.000 0.623 359 A CB -0.518 18.503 19.000 0.034 0.000 0.818 359 A HN 0.625 nan 8.150 nan 0.000 0.443 360 S N -0.388 115.322 115.700 0.016 0.000 2.356 360 S HA -0.070 4.400 4.470 0.001 0.000 0.223 360 S C 2.190 176.781 174.600 -0.015 0.000 1.032 360 S CA 1.684 59.887 58.200 0.004 0.000 1.005 360 S CB -0.487 62.705 63.200 -0.014 0.000 0.867 360 S HN 0.840 nan 8.310 nan 0.000 0.449 361 A N 1.056 123.860 122.820 -0.027 0.000 1.969 361 A HA 0.266 4.586 4.320 0.001 0.000 0.218 361 A C 2.369 179.937 177.584 -0.027 0.000 1.169 361 A CA 1.668 53.689 52.037 -0.027 0.000 0.635 361 A CB -1.159 17.822 19.000 -0.031 0.000 0.810 361 A HN 0.752 nan 8.150 nan 0.000 0.445 362 A N -0.262 122.540 122.820 -0.031 0.000 2.070 362 A HA -0.112 4.208 4.320 0.001 0.000 0.220 362 A C 1.685 179.246 177.584 -0.038 0.000 1.159 362 A CA 1.367 53.383 52.037 -0.035 0.000 0.656 362 A CB -0.388 18.587 19.000 -0.041 0.000 0.800 362 A HN 0.575 nan 8.150 nan 0.000 0.453 363 N N -0.996 117.682 118.700 -0.038 0.000 2.230 363 N HA 0.146 4.886 4.740 0.001 0.000 0.202 363 N C 0.896 176.383 175.510 -0.039 0.000 1.119 363 N CA 0.724 53.747 53.050 -0.046 0.000 0.851 363 N CB 0.529 38.983 38.487 -0.055 0.000 0.990 363 N HN 0.538 nan 8.380 nan 0.000 0.497 364 G N 1.633 110.415 108.800 -0.029 0.000 2.225 364 G HA2 -0.271 3.689 3.960 0.001 0.000 0.267 364 G HA3 -0.271 3.689 3.960 0.001 0.000 0.267 364 G C 0.083 174.973 174.900 -0.017 0.000 1.024 364 G CA 0.301 45.388 45.100 -0.022 0.000 0.784 364 G HN 0.230 nan 8.290 nan 0.000 0.507 365 L N -0.063 121.153 121.223 -0.013 0.000 2.454 365 L HA 0.628 4.969 4.340 0.001 0.000 0.256 365 L C 1.318 178.193 176.870 0.009 0.000 1.136 365 L CA -0.321 54.517 54.840 -0.002 0.000 0.804 365 L CB 1.284 43.345 42.059 0.004 0.000 1.181 365 L HN 0.253 nan 8.230 nan 0.000 0.469 366 S N -0.567 115.145 115.700 0.020 0.000 2.584 366 S HA 0.104 4.575 4.470 0.001 0.000 0.273 366 S C 0.889 175.518 174.600 0.049 0.000 1.311 366 S CA -0.254 57.965 58.200 0.032 0.000 1.034 366 S CB 1.085 64.308 63.200 0.037 0.000 0.939 366 S HN 0.672 nan 8.310 nan 0.000 0.513 367 S N 2.524 118.259 115.700 0.060 0.000 2.575 367 S HA 0.138 4.609 4.470 0.001 0.000 0.215 367 S C 0.672 175.359 174.600 0.145 0.000 0.966 367 S CA -0.127 58.133 58.200 0.100 0.000 0.911 367 S CB -0.064 63.191 63.200 0.093 0.000 0.780 367 S HN 0.561 nan 8.310 nan 0.000 0.514 368 S N 2.209 117.969 115.700 0.100 0.000 2.473 368 S HA 0.325 4.795 4.470 0.001 0.000 0.312 368 S C 0.871 175.542 174.600 0.117 0.000 1.087 368 S CA -0.483 57.771 58.200 0.090 0.000 1.077 368 S CB 0.269 63.509 63.200 0.068 0.000 1.065 368 S HN 0.477 nan 8.310 nan 0.000 0.510 369 V N 2.710 122.715 119.914 0.151 0.000 3.623 369 V HA 0.410 4.530 4.120 0.001 0.000 0.271 369 V C 1.596 177.888 176.094 0.329 0.000 1.248 369 V CA 0.475 62.926 62.300 0.252 0.000 1.156 369 V CB -1.059 30.981 31.823 0.362 0.000 0.870 369 V HN 1.079 nan 8.190 nan 0.000 0.453 370 G N -0.600 108.336 108.800 0.226 0.000 2.159 370 G HA2 -0.247 3.713 3.960 0.001 0.000 0.256 370 G HA3 -0.247 3.713 3.960 0.001 0.000 0.256 370 G C -0.179 174.909 174.900 0.314 0.000 0.977 370 G CA 0.395 45.627 45.100 0.219 0.000 0.652 370 G HN 1.372 nan 8.290 nan 0.000 0.531 371 W N -0.365 120.963 121.300 0.046 0.000 3.074 371 W HA 0.747 5.407 4.660 0.000 0.000 0.332 371 W C -0.473 175.994 176.519 -0.086 0.000 1.253 371 W CA -0.641 56.709 57.345 0.008 0.000 1.180 371 W CB 0.656 30.143 29.460 0.046 0.000 1.445 371 W HN 0.809 nan 8.180 nan 0.000 0.573 372 T N -0.038 114.308 114.554 -0.348 0.000 2.881 372 T HA 0.528 4.879 4.350 0.001 0.000 0.290 372 T C -2.768 171.489 174.700 -0.737 0.000 1.000 372 T CA -1.863 59.736 62.100 -0.836 0.000 0.978 372 T CB 1.815 70.414 68.868 -0.448 0.000 0.997 372 T HN 0.153 nan 8.240 nan 0.000 0.443 373 P HA 0.180 nan 4.420 nan 0.000 0.265 373 P C 0.625 177.700 177.300 -0.376 0.000 1.193 373 P CA -0.279 62.361 63.100 -0.768 0.000 0.765 373 P CB 0.701 31.639 31.700 -1.270 0.000 0.823 374 S N 1.635 117.154 115.700 -0.301 0.000 2.554 374 S HA 0.201 4.671 4.470 0.001 0.000 0.227 374 S C 0.359 174.788 174.600 -0.284 0.000 1.050 374 S CA -0.164 57.896 58.200 -0.234 0.000 0.927 374 S CB -0.066 63.057 63.200 -0.129 0.000 0.859 374 S HN 0.246 nan 8.310 nan 0.000 0.494 375 L N 3.676 124.694 121.223 -0.342 0.000 2.353 375 L HA 0.644 4.984 4.340 0.001 0.000 0.270 375 L C -0.876 175.940 176.870 -0.091 0.000 1.003 375 L CA -0.578 54.112 54.840 -0.250 0.000 0.862 375 L CB 0.919 42.852 42.059 -0.210 0.000 1.221 375 L HN 0.537 nan 8.230 nan 0.000 0.430 376 H N 0.757 119.784 119.070 -0.072 0.000 3.037 376 H HA 0.711 5.267 4.556 0.001 0.000 0.336 376 H C -0.365 174.937 175.328 -0.043 0.000 1.323 376 H CA -0.592 55.448 56.048 -0.014 0.000 1.159 376 H CB 0.817 30.559 29.762 -0.034 0.000 1.882 376 H HN 0.355 nan 8.280 nan 0.000 0.535 377 G N 0.058 108.959 108.800 0.169 0.000 2.509 377 G HA2 0.410 4.370 3.960 0.001 0.000 0.269 377 G HA3 0.410 4.370 3.960 0.001 0.000 0.269 377 G C -0.657 174.353 174.900 0.183 0.000 1.416 377 G CA -0.679 44.494 45.100 0.122 0.000 1.052 377 G HN 0.711 nan 8.290 nan 0.000 0.542 378 S N -0.488 115.298 115.700 0.143 0.000 2.549 378 S HA 0.214 4.684 4.470 0.001 0.000 0.283 378 S C 0.086 174.769 174.600 0.139 0.000 1.320 378 S CA -0.000 58.277 58.200 0.129 0.000 1.058 378 S CB 0.623 63.893 63.200 0.118 0.000 0.882 378 S HN 0.329 nan 8.310 nan 0.000 0.498 379 I N 3.193 123.784 120.570 0.036 0.000 2.304 379 I HA 0.181 4.351 4.170 0.001 0.000 0.291 379 I C -0.107 176.072 176.117 0.103 0.000 1.018 379 I CA -0.732 60.570 61.300 0.002 0.000 1.260 379 I CB 0.820 38.683 38.000 -0.228 0.000 1.390 379 I HN 0.460 nan 8.210 nan 0.000 0.475 380 D N 5.292 125.806 120.400 0.190 0.000 2.382 380 D HA 0.249 4.889 4.640 0.001 0.000 0.240 380 D C 0.324 176.693 176.300 0.114 0.000 1.146 380 D CA -0.035 54.066 54.000 0.169 0.000 0.897 380 D CB 1.146 42.084 40.800 0.231 0.000 1.197 380 D HN 0.571 nan 8.370 nan 0.000 0.432 381 A N 1.377 124.253 122.820 0.094 0.000 2.483 381 A HA 0.123 4.443 4.320 0.001 0.000 0.238 381 A C 1.472 179.104 177.584 0.081 0.000 1.070 381 A CA -0.145 51.937 52.037 0.074 0.000 0.770 381 A CB 0.258 19.295 19.000 0.061 0.000 1.008 381 A HN 0.488 nan 8.150 nan 0.000 0.497 382 S N 1.618 117.364 115.700 0.077 0.000 2.383 382 S HA -0.174 4.296 4.470 0.001 0.000 0.229 382 S C 2.177 176.822 174.600 0.076 0.000 1.030 382 S CA 1.567 59.819 58.200 0.086 0.000 1.002 382 S CB -0.414 62.835 63.200 0.083 0.000 0.829 382 S HN 1.068 nan 8.310 nan 0.000 0.467 383 A N 2.014 124.869 122.820 0.059 0.000 2.070 383 A HA -0.086 4.234 4.320 0.001 0.000 0.220 383 A C 1.710 179.318 177.584 0.040 0.000 1.159 383 A CA 1.262 53.327 52.037 0.046 0.000 0.656 383 A CB -0.319 18.704 19.000 0.038 0.000 0.800 383 A HN 0.444 nan 8.150 nan 0.000 0.453 384 N N -0.649 118.083 118.700 0.053 0.000 2.299 384 N HA 0.064 4.804 4.740 0.001 0.000 0.187 384 N C 1.394 176.939 175.510 0.058 0.000 1.099 384 N CA 0.635 53.717 53.050 0.053 0.000 0.867 384 N CB 0.246 38.778 38.487 0.075 0.000 0.974 384 N HN 0.246 nan 8.380 nan 0.000 0.477 385 V N 1.611 121.562 119.914 0.063 0.000 2.261 385 V HA -0.238 3.882 4.120 0.001 0.000 0.246 385 V C 2.537 178.613 176.094 -0.030 0.000 1.047 385 V CA 1.630 63.968 62.300 0.063 0.000 1.015 385 V CB -0.387 31.493 31.823 0.096 0.000 0.642 385 V HN 0.294 nan 8.190 nan 0.000 0.446 386 K N 0.135 120.445 120.400 -0.150 0.000 2.020 386 K HA -0.222 4.098 4.320 0.001 0.000 0.212 386 K C 2.343 178.741 176.600 -0.336 0.000 1.050 386 K CA 2.194 58.174 56.287 -0.513 0.000 0.929 386 K CB -0.294 31.874 32.500 -0.553 0.000 0.714 386 K HN 0.454 nan 8.250 nan 0.000 0.443 387 S N 1.082 116.685 115.700 -0.162 0.000 2.356 387 S HA -0.109 4.362 4.470 0.001 0.000 0.223 387 S C 1.650 176.230 174.600 -0.034 0.000 1.032 387 S CA 1.400 59.546 58.200 -0.091 0.000 1.005 387 S CB -0.482 62.694 63.200 -0.040 0.000 0.867 387 S HN 0.378 nan 8.310 nan 0.000 0.449 388 N N 1.260 119.976 118.700 0.026 0.000 2.084 388 N HA -0.057 4.684 4.740 0.001 0.000 0.190 388 N C 1.747 177.339 175.510 0.137 0.000 1.030 388 N CA 1.012 54.129 53.050 0.111 0.000 0.849 388 N CB -0.798 37.810 38.487 0.203 0.000 1.012 388 N HN 0.198 nan 8.380 nan 0.000 0.423 389 V N 1.518 121.492 119.914 0.099 0.000 2.307 389 V HA -0.119 4.001 4.120 0.001 0.000 0.245 389 V C 2.261 178.351 176.094 -0.007 0.000 1.045 389 V CA 1.068 63.421 62.300 0.088 0.000 1.024 389 V CB -0.373 31.491 31.823 0.069 0.000 0.651 389 V HN 0.229 nan 8.190 nan 0.000 0.449 390 I N 0.695 121.205 120.570 -0.100 0.000 2.208 390 I HA -0.239 3.931 4.170 0.001 0.000 0.245 390 I C 2.253 178.315 176.117 -0.091 0.000 1.097 390 I CA 1.478 62.695 61.300 -0.138 0.000 1.363 390 I CB -0.446 37.455 38.000 -0.164 0.000 1.051 390 I HN 0.379 nan 8.210 nan 0.000 0.413 391 N N 0.344 119.022 118.700 -0.037 0.000 2.354 391 N HA -0.120 4.620 4.740 0.001 0.000 0.179 391 N C 1.608 177.133 175.510 0.025 0.000 1.021 391 N CA 1.041 54.084 53.050 -0.011 0.000 0.887 391 N CB -0.001 38.488 38.487 0.002 0.000 0.974 391 N HN 0.532 nan 8.380 nan 0.000 0.437 392 Q N -0.583 119.264 119.800 0.079 0.000 2.316 392 Q HA 0.356 4.696 4.340 0.001 0.000 0.235 392 Q C 0.057 176.184 176.000 0.211 0.000 0.863 392 Q CA -0.207 55.683 55.803 0.146 0.000 0.939 392 Q CB 0.903 29.747 28.738 0.177 0.000 1.108 392 Q HN 0.139 nan 8.270 nan 0.000 0.522 393 A N 1.002 123.904 122.820 0.138 0.000 2.354 393 A HA 0.642 4.962 4.320 0.001 0.000 0.269 393 A C 0.535 178.156 177.584 0.061 0.000 1.109 393 A CA 0.648 52.732 52.037 0.078 0.000 0.800 393 A CB 0.159 19.162 19.000 0.004 0.000 1.045 393 A HN 0.268 nan 8.150 nan 0.000 0.489 394 G N -0.610 108.252 108.800 0.103 0.000 2.570 394 G HA2 0.497 4.458 3.960 0.001 0.000 0.686 394 G HA3 0.497 4.458 3.960 0.001 0.000 0.686 394 G C -0.080 174.908 174.900 0.147 0.000 1.257 394 G CA -0.229 44.965 45.100 0.156 0.000 0.846 394 G HN 2.190 nan 8.290 nan 0.000 0.627 395 A N -0.442 122.414 122.820 0.061 0.000 2.386 395 A HA 0.787 5.107 4.320 0.001 0.000 0.248 395 A C 1.966 179.559 177.584 0.015 0.000 1.082 395 A CA 1.953 53.995 52.037 0.007 0.000 0.789 395 A CB 0.265 19.218 19.000 -0.079 0.000 1.025 395 A HN 2.995 nan 8.150 nan 0.000 0.490 396 G N 0.393 109.183 108.800 -0.018 0.000 2.176 396 G HA2 -0.222 3.738 3.960 0.001 0.000 0.253 396 G HA3 -0.222 3.738 3.960 0.001 0.000 0.253 396 G C 0.792 175.676 174.900 -0.026 0.000 0.979 396 G CA 0.688 45.774 45.100 -0.023 0.000 0.641 396 G HN 0.709 nan 8.290 nan 0.000 0.530 397 K N -0.557 119.826 120.400 -0.028 0.000 2.356 397 K HA 0.354 4.674 4.320 0.001 0.000 0.195 397 K C 1.150 177.663 176.600 -0.146 0.000 1.037 397 K CA 0.465 56.722 56.287 -0.050 0.000 1.014 397 K CB 0.422 32.939 32.500 0.027 0.000 0.815 397 K HN 0.487 nan 8.250 nan 0.000 0.507 398 L N 1.016 122.120 121.223 -0.198 0.000 2.271 398 L HA 0.389 4.729 4.340 0.001 0.000 0.265 398 L C -0.127 176.674 176.870 -0.115 0.000 1.013 398 L CA -1.133 53.580 54.840 -0.212 0.000 0.820 398 L CB 1.239 43.103 42.059 -0.325 0.000 1.352 398 L HN 0.070 nan 8.230 nan 0.000 0.443 399 N N 0.000 118.649 118.700 -0.085 0.000 1.763 399 N HA 0.000 4.740 4.740 0.001 0.000 0.220 399 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 399 N CB 0.000 38.465 38.487 -0.038 0.000 1.341 399 N HN 0.000 nan 8.380 nan 0.000 0.667