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 1q2e_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAcTLQSETH PPLTWQKcSS GGTcTQQTGS VVIDANWRWT HATNSSTNcY DATA SEQUENCE DGNTWSSTLc PDNETcAKNc cLDGAAYAST YGVTTSGNSL SIDFVTQSAQ DATA SEQUENCE KNVGARLYLM ASDTTYQEFT LLGNEFSFDV DVSQLPcGLN GALYFVSMDA DATA SEQUENCE DGGVSKYPTN TAGAKYGTGY cDSQcPRDLK FINGQANVEG WEPSSNNANT DATA SEQUENCE GIGGHGSccS EMDIWEANSI SEALTPHPcT TVGQEIcEGD GcGXXXXXXX DATA SEQUENCE XGGTcDPDGc DWNPYRLGNT SFYGPGSSFT LDTTKKLTVV TQFETSGAIN DATA SEQUENCE RYYVQNGVTF QQPNAELGSY SGNELNDDYc TAEEAEFGGS SFSDKGGLTQ DATA SEQUENCE FKKATSGGMV LVMSLWDDYY ANMLWLDSTY PTNETSSTPG AVRGScSTSS DATA SEQUENCE GVPAQVESQS PNAKVTFSNI KFGPIGSTGN PSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.374 174.600 -0.377 0.000 1.055 2 S CA 0.000 58.040 58.200 -0.267 0.000 1.107 2 S CB 0.000 63.080 63.200 -0.200 0.000 0.593 3 A N -0.260 122.335 122.820 -0.376 0.000 2.337 3 A HA 0.835 5.155 4.320 0.000 0.000 0.329 3 A C -0.290 177.058 177.584 -0.394 0.000 1.146 3 A CA -0.678 51.000 52.037 -0.598 0.000 0.800 3 A CB 0.845 19.378 19.000 -0.777 0.000 1.220 3 A HN 1.109 nan 8.150 nan 0.000 0.472 4 c N 0.264 118.626 118.600 -0.397 0.000 2.595 4 c HA 0.793 5.363 4.570 0.000 0.000 0.338 4 c C 1.346 175.408 174.090 -0.047 0.000 1.219 4 c CA 0.309 56.529 56.329 -0.182 0.000 1.811 4 c CB 1.878 44.280 42.510 -0.180 0.000 2.313 4 c HN 0.944 nan 8.230 nan 0.000 0.499 5 T N -1.201 113.378 114.554 0.042 0.000 3.339 5 T HA 0.223 4.573 4.350 0.000 0.000 0.292 5 T C 0.919 175.693 174.700 0.124 0.000 1.012 5 T CA -0.111 62.050 62.100 0.102 0.000 0.937 5 T CB -0.409 68.509 68.868 0.084 0.000 1.164 5 T HN 0.533 nan 8.240 nan 0.000 0.509 6 L N -0.149 121.165 121.223 0.151 0.000 2.191 6 L HA 0.068 4.408 4.340 0.000 0.000 0.212 6 L C 1.204 178.190 176.870 0.194 0.000 1.103 6 L CA 1.049 55.987 54.840 0.164 0.000 0.769 6 L CB -0.189 41.986 42.059 0.193 0.000 0.908 6 L HN 0.365 nan 8.230 nan 0.000 0.438 7 Q N 0.530 120.469 119.800 0.232 0.000 2.309 7 Q HA 0.233 4.573 4.340 0.000 0.000 0.270 7 Q C -0.387 175.734 176.000 0.203 0.000 1.023 7 Q CA -0.719 55.215 55.803 0.219 0.000 0.758 7 Q CB 1.581 30.487 28.738 0.279 0.000 1.247 7 Q HN 0.197 nan 8.270 nan 0.000 0.455 8 S N 2.566 118.358 115.700 0.153 0.000 2.568 8 S HA 0.271 4.741 4.470 0.000 0.000 0.282 8 S C 0.033 174.717 174.600 0.140 0.000 1.338 8 S CA -0.556 57.721 58.200 0.129 0.000 1.045 8 S CB 0.859 64.109 63.200 0.084 0.000 0.873 8 S HN 0.636 nan 8.310 nan 0.000 0.516 9 E N 1.269 121.522 120.200 0.089 0.000 2.073 9 E HA 0.393 4.744 4.350 0.000 0.000 0.269 9 E C -1.237 175.268 176.600 -0.159 0.000 0.917 9 E CA -0.340 56.067 56.400 0.010 0.000 0.757 9 E CB 0.826 30.442 29.700 -0.140 0.000 1.111 9 E HN 0.643 nan 8.360 nan 0.000 0.410 10 T N 4.925 119.436 114.554 -0.071 0.000 2.912 10 T HA 0.244 4.594 4.350 0.000 0.000 0.326 10 T C -0.781 173.778 174.700 -0.235 0.000 1.080 10 T CA -0.611 61.388 62.100 -0.169 0.000 1.000 10 T CB 0.009 68.846 68.868 -0.052 0.000 1.008 10 T HN 0.478 nan 8.240 nan 0.000 0.473 11 H N 3.270 122.220 119.070 -0.199 0.000 3.046 11 H HA 0.161 4.717 4.556 0.000 0.000 0.303 11 H C -2.254 172.866 175.328 -0.345 0.000 1.002 11 H CA -1.645 54.186 56.048 -0.362 0.000 1.460 11 H CB 0.104 29.753 29.762 -0.188 0.000 1.493 11 H HN 0.258 nan 8.280 nan 0.000 0.559 12 P HA -0.030 nan 4.420 nan 0.000 0.263 12 P C -2.319 174.931 177.300 -0.082 0.000 1.195 12 P CA -0.916 62.058 63.100 -0.211 0.000 0.762 12 P CB 0.350 31.903 31.700 -0.244 0.000 0.799 13 P HA 0.129 nan 4.420 nan 0.000 0.272 13 P C -1.039 176.287 177.300 0.043 0.000 1.223 13 P CA 0.111 63.223 63.100 0.020 0.000 0.784 13 P CB 0.703 32.416 31.700 0.022 0.000 0.923 14 L N 2.233 123.508 121.223 0.087 0.000 2.562 14 L HA 0.375 4.715 4.340 0.000 0.000 0.266 14 L C -0.333 176.662 176.870 0.208 0.000 0.949 14 L CA -0.079 54.838 54.840 0.128 0.000 0.879 14 L CB 1.802 43.934 42.059 0.121 0.000 1.278 14 L HN 0.525 nan 8.230 nan 0.000 0.404 15 T N 1.212 115.873 114.554 0.180 0.000 2.918 15 T HA 0.804 5.154 4.350 0.000 0.000 0.283 15 T C -0.606 174.278 174.700 0.307 0.000 1.001 15 T CA -0.490 61.712 62.100 0.171 0.000 1.041 15 T CB 1.245 70.150 68.868 0.062 0.000 1.028 15 T HN 0.718 nan 8.240 nan 0.000 0.511 16 W N -0.295 121.053 121.300 0.080 0.000 3.025 16 W HA 0.506 5.167 4.660 0.000 0.000 0.343 16 W C -1.457 175.121 176.519 0.098 0.000 1.246 16 W CA -1.099 56.305 57.345 0.098 0.000 1.178 16 W CB 0.918 30.468 29.460 0.149 0.000 1.463 16 W HN 0.463 nan 8.180 nan 0.000 0.578 17 Q N 2.203 122.176 119.800 0.289 0.000 2.282 17 Q HA 0.346 4.686 4.340 0.000 0.000 0.260 17 Q C -0.884 175.260 176.000 0.241 0.000 0.964 17 Q CA -0.567 55.299 55.803 0.104 0.000 0.880 17 Q CB 3.105 31.905 28.738 0.104 0.000 1.286 17 Q HN 0.495 nan 8.270 nan 0.000 0.445 18 K N 2.107 122.525 120.400 0.031 0.000 2.339 18 K HA 0.439 4.759 4.320 0.000 0.000 0.264 18 K C -1.146 175.507 176.600 0.089 0.000 0.986 18 K CA -0.328 56.069 56.287 0.182 0.000 0.866 18 K CB 0.696 33.226 32.500 0.050 0.000 1.103 18 K HN 0.649 nan 8.250 nan 0.000 0.441 19 c N 2.148 120.805 118.600 0.096 0.000 2.399 19 c HA 0.648 5.218 4.570 0.000 0.000 0.348 19 c C 0.093 174.186 174.090 0.005 0.000 1.183 19 c CA -0.671 55.678 56.329 0.032 0.000 2.023 19 c CB 1.163 43.688 42.510 0.025 0.000 2.361 19 c HN 0.936 nan 8.230 nan 0.000 0.521 20 S N 0.069 115.768 115.700 -0.001 0.000 2.638 20 S HA 0.439 4.909 4.470 0.000 0.000 0.302 20 S C 0.662 175.256 174.600 -0.010 0.000 1.096 20 S CA 0.081 58.277 58.200 -0.007 0.000 0.953 20 S CB 1.423 64.623 63.200 -0.000 0.000 1.107 20 S HN 0.960 nan 8.310 nan 0.000 0.503 21 S N 0.592 116.285 115.700 -0.011 0.000 2.442 21 S HA -0.005 4.465 4.470 0.000 0.000 0.236 21 S C 1.794 176.392 174.600 -0.003 0.000 1.007 21 S CA 0.891 59.086 58.200 -0.008 0.000 0.965 21 S CB -1.293 61.904 63.200 -0.005 0.000 0.773 21 S HN 1.155 nan 8.310 nan 0.000 0.504 22 G N 0.799 109.597 108.800 -0.003 0.000 2.559 22 G HA2 0.348 4.308 3.960 0.000 0.000 0.216 22 G HA3 0.348 4.308 3.960 0.000 0.000 0.216 22 G C 1.097 175.996 174.900 -0.002 0.000 1.126 22 G CA 0.213 45.312 45.100 -0.002 0.000 0.778 22 G HN 1.448 nan 8.290 nan 0.000 0.543 23 G N -1.246 107.553 108.800 -0.001 0.000 2.179 23 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 23 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 23 G C 0.388 175.289 174.900 0.001 0.000 0.990 23 G CA 0.733 45.833 45.100 -0.000 0.000 0.646 23 G HN 1.364 nan 8.290 nan 0.000 0.517 24 T N -2.003 112.551 114.554 -0.000 0.000 2.912 24 T HA 0.683 5.033 4.350 0.000 0.000 0.288 24 T C -0.141 174.559 174.700 0.000 0.000 1.030 24 T CA -0.347 61.752 62.100 -0.001 0.000 1.020 24 T CB 2.692 71.557 68.868 -0.005 0.000 1.056 24 T HN 0.682 nan 8.240 nan 0.000 0.480 25 c N 2.520 121.119 118.600 -0.000 0.000 2.455 25 c HA 0.889 5.459 4.570 0.000 0.000 0.320 25 c C 0.512 174.591 174.090 -0.019 0.000 1.226 25 c CA -0.683 55.647 56.329 0.001 0.000 1.569 25 c CB 1.065 43.583 42.510 0.014 0.000 2.200 25 c HN 1.165 nan 8.230 nan 0.000 0.491 26 T N 0.202 114.732 114.554 -0.041 0.000 2.863 26 T HA 0.481 4.831 4.350 0.000 0.000 0.285 26 T C -0.848 173.775 174.700 -0.129 0.000 1.009 26 T CA -0.506 61.551 62.100 -0.072 0.000 0.989 26 T CB 1.432 70.255 68.868 -0.075 0.000 1.004 26 T HN 0.758 nan 8.240 nan 0.000 0.455 27 Q N 1.831 121.555 119.800 -0.127 0.000 2.313 27 Q HA 0.216 4.556 4.340 0.000 0.000 0.266 27 Q C -0.563 175.265 176.000 -0.287 0.000 0.989 27 Q CA -0.390 55.307 55.803 -0.176 0.000 0.890 27 Q CB 0.506 29.183 28.738 -0.102 0.000 1.200 27 Q HN 0.544 nan 8.270 nan 0.000 0.396 28 Q N 2.130 121.621 119.800 -0.515 0.000 2.301 28 Q HA 0.427 4.767 4.340 0.000 0.000 0.267 28 Q C -1.030 174.712 176.000 -0.431 0.000 1.035 28 Q CA -0.439 54.959 55.803 -0.675 0.000 0.856 28 Q CB 2.244 30.028 28.738 -1.589 0.000 1.337 28 Q HN 0.574 nan 8.270 nan 0.000 0.450 29 T N 1.145 115.580 114.554 -0.198 0.000 2.809 29 T HA 0.667 5.017 4.350 0.000 0.000 0.296 29 T C -0.077 174.685 174.700 0.104 0.000 1.015 29 T CA -0.493 61.593 62.100 -0.023 0.000 0.954 29 T CB 1.225 70.084 68.868 -0.016 0.000 0.950 29 T HN 0.685 nan 8.240 nan 0.000 0.450 30 G N 1.774 110.711 108.800 0.229 0.000 3.212 30 G HA2 0.874 4.834 3.960 0.000 0.000 0.188 30 G HA3 0.874 4.834 3.960 0.000 0.000 0.188 30 G C -0.713 174.276 174.900 0.148 0.000 1.254 30 G CA -0.534 44.715 45.100 0.248 0.000 0.957 30 G HN 0.969 nan 8.290 nan 0.000 0.596 31 S N -2.449 113.314 115.700 0.104 0.000 2.636 31 S HA 0.653 5.123 4.470 0.000 0.000 0.266 31 S C -1.113 173.471 174.600 -0.026 0.000 1.147 31 S CA -0.088 58.133 58.200 0.035 0.000 0.815 31 S CB 1.132 64.356 63.200 0.040 0.000 1.119 31 S HN 1.898 nan 8.310 nan 0.000 0.470 32 V N -1.359 118.505 119.914 -0.085 0.000 2.769 32 V HA 1.002 5.122 4.120 0.000 0.000 0.312 32 V C -0.438 175.555 176.094 -0.168 0.000 1.061 32 V CA -0.738 61.494 62.300 -0.114 0.000 0.931 32 V CB 1.204 32.974 31.823 -0.088 0.000 1.010 32 V HN 1.361 nan 8.190 nan 0.000 0.433 33 V N 4.832 124.676 119.914 -0.116 0.000 2.735 33 V HA 0.637 4.757 4.120 0.000 0.000 0.310 33 V C -0.474 175.627 176.094 0.012 0.000 1.061 33 V CA -0.818 61.483 62.300 0.002 0.000 0.913 33 V CB 1.856 33.578 31.823 -0.169 0.000 1.005 33 V HN 1.062 nan 8.190 nan 0.000 0.428 34 I N 3.846 124.463 120.570 0.079 0.000 2.472 34 I HA 0.359 4.529 4.170 0.000 0.000 0.290 34 I C 0.397 176.403 176.117 -0.185 0.000 1.016 34 I CA -0.268 60.871 61.300 -0.267 0.000 1.348 34 I CB 1.305 38.980 38.000 -0.543 0.000 1.417 34 I HN 0.931 nan 8.210 nan 0.000 0.521 35 D N 4.831 125.037 120.400 -0.323 0.000 2.506 35 D HA 0.016 4.656 4.640 0.000 0.000 0.234 35 D C 1.102 177.543 176.300 0.235 0.000 1.143 35 D CA 0.843 54.870 54.000 0.044 0.000 0.871 35 D CB 1.343 42.156 40.800 0.023 0.000 1.190 35 D HN 0.628 nan 8.370 nan 0.000 0.459 36 A N 3.609 126.608 122.820 0.299 0.000 1.978 36 A HA -0.258 4.062 4.320 0.000 0.000 0.220 36 A C 1.960 179.698 177.584 0.256 0.000 1.170 36 A CA 1.527 53.727 52.037 0.271 0.000 0.636 36 A CB -0.587 18.574 19.000 0.268 0.000 0.810 36 A HN 0.731 nan 8.150 nan 0.000 0.448 37 N N -1.132 117.731 118.700 0.272 0.000 2.364 37 N HA -0.125 4.615 4.740 0.000 0.000 0.183 37 N C 1.317 176.833 175.510 0.011 0.000 1.022 37 N CA 1.021 54.121 53.050 0.084 0.000 0.883 37 N CB -0.192 38.269 38.487 -0.043 0.000 0.965 37 N HN 0.734 nan 8.380 nan 0.000 0.438 38 W N 1.105 122.395 121.300 -0.017 0.000 2.770 38 W HA 0.122 4.782 4.660 0.000 0.000 0.256 38 W C 0.387 176.966 176.519 0.100 0.000 1.291 38 W CA -0.213 57.134 57.345 0.005 0.000 1.396 38 W CB 0.120 29.455 29.460 -0.207 0.000 1.114 38 W HN -0.004 nan 8.180 nan 0.000 0.637 39 R N -0.237 120.430 120.500 0.279 0.000 2.637 39 R HA 0.024 4.364 4.340 0.000 0.000 0.269 39 R C -0.371 176.146 176.300 0.362 0.000 1.089 39 R CA -0.621 55.665 56.100 0.311 0.000 1.177 39 R CB 0.342 30.789 30.300 0.244 0.000 1.091 39 R HN -0.228 nan 8.270 nan 0.000 0.540 40 W N 1.897 123.311 121.300 0.190 0.000 2.311 40 W HA 0.143 4.803 4.660 0.000 0.000 0.310 40 W C -0.949 175.653 176.519 0.138 0.000 1.274 40 W CA -0.257 57.191 57.345 0.172 0.000 1.215 40 W CB 0.796 30.376 29.460 0.200 0.000 1.227 40 W HN 0.309 nan 8.180 nan 0.000 0.523 41 T N 7.615 122.242 114.554 0.121 0.000 2.772 41 T HA 0.346 4.696 4.350 0.000 0.000 0.288 41 T C -0.744 173.824 174.700 -0.220 0.000 0.994 41 T CA -0.165 61.874 62.100 -0.102 0.000 0.951 41 T CB 0.455 69.384 68.868 0.101 0.000 0.933 41 T HN 0.506 nan 8.240 nan 0.000 0.447 42 H N 0.809 119.600 119.070 -0.465 0.000 2.931 42 H HA 0.826 5.382 4.556 0.000 0.000 0.331 42 H C -0.287 174.901 175.328 -0.234 0.000 1.273 42 H CA -1.266 54.544 56.048 -0.396 0.000 1.171 42 H CB 0.468 29.748 29.762 -0.803 0.000 1.898 42 H HN 0.605 nan 8.280 nan 0.000 0.562 43 A N 0.320 123.179 122.820 0.064 0.000 2.498 43 A HA 0.200 4.520 4.320 0.000 0.000 0.239 43 A C 1.520 179.125 177.584 0.035 0.000 1.068 43 A CA 0.211 52.270 52.037 0.035 0.000 0.766 43 A CB -0.463 18.574 19.000 0.062 0.000 1.003 43 A HN 0.995 nan 8.150 nan 0.000 0.497 44 T N -0.222 114.303 114.554 -0.048 0.000 2.915 44 T HA -0.122 4.228 4.350 0.000 0.000 0.269 44 T C 0.810 175.511 174.700 0.001 0.000 1.071 44 T CA 1.920 63.982 62.100 -0.064 0.000 1.132 44 T CB -0.372 68.447 68.868 -0.081 0.000 0.878 44 T HN 0.636 nan 8.240 nan 0.000 0.479 45 N N 1.185 119.894 118.700 0.016 0.000 2.203 45 N HA 0.280 5.020 4.740 0.000 0.000 0.207 45 N C -0.032 175.493 175.510 0.024 0.000 1.130 45 N CA 0.131 53.191 53.050 0.017 0.000 0.861 45 N CB 0.881 39.373 38.487 0.009 0.000 1.005 45 N HN 0.673 nan 8.380 nan 0.000 0.507 46 S N -2.832 112.891 115.700 0.039 0.000 2.703 46 S HA 0.359 4.829 4.470 0.000 0.000 0.273 46 S C -0.227 174.349 174.600 -0.041 0.000 1.178 46 S CA -0.732 57.477 58.200 0.016 0.000 0.838 46 S CB 0.787 64.005 63.200 0.031 0.000 1.178 46 S HN -0.170 nan 8.310 nan 0.000 0.494 47 S N 0.734 116.418 115.700 -0.025 0.000 2.577 47 S HA 0.267 4.737 4.470 0.000 0.000 0.219 47 S C 0.127 174.838 174.600 0.185 0.000 0.962 47 S CA -0.172 58.030 58.200 0.003 0.000 0.921 47 S CB -0.242 63.066 63.200 0.180 0.000 0.789 47 S HN 0.739 nan 8.310 nan 0.000 0.497 48 T N 4.432 119.060 114.554 0.123 0.000 2.867 48 T HA 0.083 4.433 4.350 0.000 0.000 0.297 48 T C 0.396 175.216 174.700 0.200 0.000 0.989 48 T CA -0.132 62.055 62.100 0.146 0.000 1.159 48 T CB 0.108 69.031 68.868 0.093 0.000 0.928 48 T HN 0.259 nan 8.240 nan 0.000 0.538 49 N N 1.816 120.663 118.700 0.246 0.000 2.518 49 N HA 0.069 4.809 4.740 0.000 0.000 0.266 49 N C 0.611 176.216 175.510 0.158 0.000 1.196 49 N CA -0.326 52.888 53.050 0.273 0.000 0.947 49 N CB 0.903 39.549 38.487 0.264 0.000 1.098 49 N HN 0.622 nan 8.380 nan 0.000 0.450 50 c N 0.719 119.408 118.600 0.148 0.000 2.590 50 c HA 0.150 4.720 4.570 0.000 0.000 0.272 50 c C 0.385 174.561 174.090 0.142 0.000 1.338 50 c CA 0.009 56.443 56.329 0.174 0.000 1.746 50 c CB -1.061 41.589 42.510 0.233 0.000 2.020 50 c HN 0.711 nan 8.230 nan 0.000 0.531 51 Y N 0.705 120.912 120.300 -0.155 0.000 2.470 51 Y HA 0.589 5.139 4.550 0.000 0.000 0.341 51 Y C -1.524 174.253 175.900 -0.206 0.000 1.021 51 Y CA -0.833 57.008 58.100 -0.432 0.000 1.025 51 Y CB 1.142 39.060 38.460 -0.904 0.000 1.266 51 Y HN 0.143 nan 8.280 nan 0.000 0.448 52 D N 3.457 123.425 120.400 -0.720 0.000 2.927 52 D HA 0.534 5.174 4.640 0.000 0.000 0.219 52 D C 0.385 176.338 176.300 -0.578 0.000 1.248 52 D CA 0.874 54.610 54.000 -0.440 0.000 0.861 52 D CB 1.745 42.432 40.800 -0.188 0.000 1.677 52 D HN 1.007 nan 8.370 nan 0.000 0.511 53 G N 3.815 112.387 108.800 -0.380 0.000 2.574 53 G HA2 -0.331 3.629 3.960 0.000 0.000 0.301 53 G HA3 -0.331 3.629 3.960 0.000 0.000 0.301 53 G C 0.391 175.065 174.900 -0.376 0.000 1.166 53 G CA 0.796 45.731 45.100 -0.276 0.000 0.971 53 G HN 1.057 nan 8.290 nan 0.000 0.542 54 N N -0.156 118.369 118.700 -0.292 0.000 2.365 54 N HA 0.448 5.188 4.740 0.000 0.000 0.257 54 N C -0.159 175.349 175.510 -0.002 0.000 1.287 54 N CA 0.729 53.743 53.050 -0.059 0.000 0.882 54 N CB 1.016 39.577 38.487 0.123 0.000 1.250 54 N HN 0.658 nan 8.380 nan 0.000 0.507 55 T N -0.313 113.978 114.554 -0.438 0.000 2.893 55 T HA 0.415 4.765 4.350 0.000 0.000 0.291 55 T C -1.050 173.384 174.700 -0.442 0.000 1.028 55 T CA -0.510 61.454 62.100 -0.227 0.000 0.995 55 T CB 1.249 70.065 68.868 -0.087 0.000 1.051 55 T HN 0.137 nan 8.240 nan 0.000 0.470 56 W N 1.172 122.322 121.300 -0.250 0.000 2.436 56 W HA 0.561 5.221 4.660 0.000 0.000 0.347 56 W C 0.887 177.340 176.519 -0.110 0.000 1.136 56 W CA -0.550 56.689 57.345 -0.177 0.000 1.286 56 W CB 0.858 30.174 29.460 -0.240 0.000 1.253 56 W HN 0.543 nan 8.180 nan 0.000 0.617 57 S N 1.142 116.973 115.700 0.218 0.000 2.465 57 S HA 0.035 4.505 4.470 0.000 0.000 0.280 57 S C 1.278 175.944 174.600 0.110 0.000 1.232 57 S CA 0.087 58.361 58.200 0.124 0.000 1.066 57 S CB 0.348 63.618 63.200 0.117 0.000 0.929 57 S HN 0.519 nan 8.310 nan 0.000 0.494 58 S N 3.445 119.188 115.700 0.071 0.000 2.447 58 S HA -0.116 4.354 4.470 0.000 0.000 0.233 58 S C 1.816 176.432 174.600 0.027 0.000 1.006 58 S CA 1.192 59.418 58.200 0.043 0.000 0.957 58 S CB -0.879 62.343 63.200 0.036 0.000 0.773 58 S HN 0.912 nan 8.310 nan 0.000 0.507 59 T N 0.583 115.157 114.554 0.034 0.000 2.901 59 T HA 0.239 4.589 4.350 0.000 0.000 0.252 59 T C 1.808 176.523 174.700 0.026 0.000 1.035 59 T CA 0.460 62.575 62.100 0.025 0.000 1.142 59 T CB -0.708 68.176 68.868 0.027 0.000 0.869 59 T HN 0.348 nan 8.240 nan 0.000 0.442 60 L N 0.191 121.441 121.223 0.044 0.000 2.240 60 L HA 0.226 4.566 4.340 0.000 0.000 0.211 60 L C 0.938 177.830 176.870 0.037 0.000 1.106 60 L CA 0.291 55.160 54.840 0.049 0.000 0.793 60 L CB -0.012 42.094 42.059 0.078 0.000 0.927 60 L HN 0.382 nan 8.230 nan 0.000 0.446 61 c N 0.426 119.044 118.600 0.030 0.000 3.276 61 c HA 0.248 4.818 4.570 0.000 0.000 0.226 61 c C -0.761 173.267 174.090 -0.102 0.000 1.502 61 c CA -0.945 55.353 56.329 -0.052 0.000 1.488 61 c CB -0.003 42.474 42.510 -0.056 0.000 2.014 61 c HN 0.232 nan 8.230 nan 0.000 0.492 62 P HA -0.073 nan 4.420 nan 0.000 0.221 62 P C -0.071 177.172 177.300 -0.095 0.000 1.150 62 P CA 1.603 64.665 63.100 -0.063 0.000 0.800 62 P CB 0.394 32.072 31.700 -0.036 0.000 0.787 63 D N -3.546 116.778 120.400 -0.126 0.000 2.615 63 D HA 0.153 4.793 4.640 0.000 0.000 0.267 63 D C 0.666 176.848 176.300 -0.196 0.000 1.236 63 D CA -0.840 53.075 54.000 -0.142 0.000 0.839 63 D CB -0.142 40.605 40.800 -0.088 0.000 1.380 63 D HN -0.414 nan 8.370 nan 0.000 0.433 64 N N 0.256 118.832 118.700 -0.207 0.000 2.104 64 N HA -0.143 4.597 4.740 0.000 0.000 0.190 64 N C 1.068 176.491 175.510 -0.146 0.000 1.024 64 N CA 1.329 54.237 53.050 -0.236 0.000 0.853 64 N CB -0.170 38.175 38.487 -0.237 0.000 1.008 64 N HN 0.586 nan 8.380 nan 0.000 0.424 65 E N 0.086 120.224 120.200 -0.103 0.000 2.028 65 E HA -0.065 4.285 4.350 0.000 0.000 0.191 65 E C 1.807 178.381 176.600 -0.044 0.000 0.988 65 E CA 1.363 57.727 56.400 -0.060 0.000 0.799 65 E CB -0.221 29.449 29.700 -0.049 0.000 0.755 65 E HN 0.276 nan 8.360 nan 0.000 0.447 66 T N 0.951 115.474 114.554 -0.051 0.000 2.759 66 T HA -0.232 4.118 4.350 0.000 0.000 0.269 66 T C 2.065 176.749 174.700 -0.026 0.000 1.042 66 T CA 1.150 63.228 62.100 -0.036 0.000 1.140 66 T CB -0.563 68.281 68.868 -0.039 0.000 0.864 66 T HN 0.307 nan 8.240 nan 0.000 0.455 67 c N 1.622 120.192 118.600 -0.050 0.000 2.432 67 c HA 0.054 4.624 4.570 0.000 0.000 0.277 67 c C 3.153 177.302 174.090 0.098 0.000 1.249 67 c CA 0.799 57.119 56.329 -0.014 0.000 1.725 67 c CB -1.463 40.940 42.510 -0.179 0.000 2.028 67 c HN 0.612 nan 8.230 nan 0.000 0.477 68 A N 0.236 123.118 122.820 0.104 0.000 1.972 68 A HA -0.139 4.182 4.320 0.000 0.000 0.219 68 A C 2.215 179.801 177.584 0.003 0.000 1.169 68 A CA 1.665 53.775 52.037 0.122 0.000 0.635 68 A CB -0.424 18.626 19.000 0.083 0.000 0.810 68 A HN 0.671 nan 8.150 nan 0.000 0.446 69 K N 0.076 120.472 120.400 -0.005 0.000 2.062 69 K HA -0.036 4.284 4.320 0.000 0.000 0.205 69 K C 1.226 177.807 176.600 -0.031 0.000 1.051 69 K CA 1.140 57.411 56.287 -0.027 0.000 0.941 69 K CB -0.456 32.032 32.500 -0.021 0.000 0.719 69 K HN 0.449 nan 8.250 nan 0.000 0.440 70 N N 0.062 118.756 118.700 -0.010 0.000 2.494 70 N HA -0.042 4.698 4.740 0.000 0.000 0.182 70 N C 0.411 175.908 175.510 -0.021 0.000 1.076 70 N CA 0.305 53.349 53.050 -0.009 0.000 0.908 70 N CB 0.005 38.498 38.487 0.011 0.000 0.967 70 N HN 0.083 nan 8.380 nan 0.000 0.449 71 c N 0.465 119.054 118.600 -0.018 0.000 2.562 71 c HA 0.745 5.316 4.570 0.000 0.000 0.332 71 c C 0.620 174.578 174.090 -0.221 0.000 1.201 71 c CA -1.336 54.956 56.329 -0.062 0.000 1.803 71 c CB 1.016 43.610 42.510 0.140 0.000 2.328 71 c HN 0.527 nan 8.230 nan 0.000 0.500 72 c N 0.782 119.159 118.600 -0.372 0.000 3.080 72 c HA 0.844 5.414 4.570 0.000 0.000 0.307 72 c C -1.050 172.700 174.090 -0.567 0.000 1.311 72 c CA -0.936 55.099 56.329 -0.490 0.000 1.533 72 c CB -0.146 42.066 42.510 -0.497 0.000 1.970 72 c HN 0.848 nan 8.230 nan 0.000 0.467 73 L N 2.092 123.004 121.223 -0.519 0.000 2.309 73 L HA 0.521 4.861 4.340 0.000 0.000 0.282 73 L C 0.097 176.725 176.870 -0.403 0.000 1.036 73 L CA 0.205 54.822 54.840 -0.371 0.000 0.806 73 L CB 1.031 42.938 42.059 -0.254 0.000 1.220 73 L HN 0.746 nan 8.230 nan 0.000 0.429 74 D N 0.810 121.124 120.400 -0.143 0.000 2.494 74 D HA 0.377 5.017 4.640 0.000 0.000 0.259 74 D C -0.032 176.461 176.300 0.321 0.000 1.109 74 D CA -0.245 53.786 54.000 0.053 0.000 1.040 74 D CB 2.202 43.137 40.800 0.225 0.000 1.175 74 D HN 0.570 nan 8.370 nan 0.000 0.584 75 G N -0.888 108.147 108.800 0.392 0.000 2.667 75 G HA2 0.472 4.432 3.960 0.000 0.000 0.250 75 G HA3 0.472 4.432 3.960 0.000 0.000 0.250 75 G C -0.874 174.222 174.900 0.327 0.000 1.212 75 G CA -0.026 45.312 45.100 0.396 0.000 0.874 75 G HN 0.435 nan 8.290 nan 0.000 0.561 76 A N -0.602 122.366 122.820 0.246 0.000 2.371 76 A HA 0.743 5.063 4.320 0.000 0.000 0.311 76 A C 0.128 177.819 177.584 0.179 0.000 1.068 76 A CA -0.108 52.046 52.037 0.194 0.000 0.744 76 A CB 1.631 20.527 19.000 -0.172 0.000 1.239 76 A HN 1.805 nan 8.150 nan 0.000 0.435 77 A N 2.030 124.976 122.820 0.211 0.000 2.650 77 A HA 0.514 4.834 4.320 0.000 0.000 0.320 77 A C 0.341 178.053 177.584 0.212 0.000 1.466 77 A CA -0.377 51.773 52.037 0.189 0.000 1.099 77 A CB -0.757 18.298 19.000 0.091 0.000 1.136 77 A HN 0.810 nan 8.150 nan 0.000 0.532 78 Y N 2.122 122.563 120.300 0.236 0.000 2.069 78 Y HA -0.327 4.223 4.550 0.000 0.000 0.278 78 Y C 2.590 178.600 175.900 0.183 0.000 1.175 78 Y CA 2.730 60.975 58.100 0.243 0.000 1.134 78 Y CB -0.499 38.044 38.460 0.138 0.000 0.965 78 Y HN 0.663 nan 8.280 nan 0.000 0.498 79 A N -0.368 122.609 122.820 0.262 0.000 1.840 79 A HA -0.156 4.164 4.320 0.000 0.000 0.214 79 A C 2.449 180.084 177.584 0.085 0.000 1.198 79 A CA 1.988 54.119 52.037 0.157 0.000 0.608 79 A CB -1.288 17.786 19.000 0.123 0.000 0.839 79 A HN 0.467 nan 8.150 nan 0.000 0.443 80 S N -1.131 114.602 115.700 0.055 0.000 2.399 80 S HA -0.114 4.356 4.470 0.000 0.000 0.231 80 S C 1.717 176.271 174.600 -0.077 0.000 1.022 80 S CA 1.993 60.192 58.200 -0.003 0.000 0.983 80 S CB -0.762 62.437 63.200 -0.002 0.000 0.803 80 S HN 0.474 nan 8.310 nan 0.000 0.480 81 T N 0.067 114.529 114.554 -0.154 0.000 3.021 81 T HA 0.231 4.581 4.350 0.000 0.000 0.245 81 T C 0.784 175.155 174.700 -0.548 0.000 1.028 81 T CA 0.631 62.478 62.100 -0.423 0.000 1.139 81 T CB -0.241 68.210 68.868 -0.694 0.000 0.884 81 T HN 0.526 nan 8.240 nan 0.000 0.457 82 Y N 0.640 120.947 120.300 0.011 0.000 2.458 82 Y HA 0.447 4.997 4.550 0.000 0.000 0.256 82 Y C 1.740 177.665 175.900 0.043 0.000 1.159 82 Y CA -0.610 57.501 58.100 0.018 0.000 1.261 82 Y CB -0.025 38.390 38.460 -0.076 0.000 1.119 82 Y HN 0.288 nan 8.280 nan 0.000 0.524 83 G N 1.064 109.946 108.800 0.137 0.000 2.249 83 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 83 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 83 G C -0.401 174.590 174.900 0.152 0.000 1.036 83 G CA 0.393 45.569 45.100 0.126 0.000 0.824 83 G HN 0.156 nan 8.290 nan 0.000 0.504 84 V N 1.084 121.115 119.914 0.195 0.000 2.384 84 V HA 0.842 4.962 4.120 0.000 0.000 0.287 84 V C 0.551 176.759 176.094 0.191 0.000 1.020 84 V CA 0.276 62.695 62.300 0.199 0.000 0.850 84 V CB 1.711 33.695 31.823 0.269 0.000 0.987 84 V HN 0.896 nan 8.190 nan 0.000 0.436 85 T N 0.709 115.342 114.554 0.131 0.000 2.896 85 T HA 0.844 5.194 4.350 0.000 0.000 0.297 85 T C -0.441 174.306 174.700 0.077 0.000 1.108 85 T CA -0.562 61.598 62.100 0.099 0.000 1.004 85 T CB 2.238 71.157 68.868 0.085 0.000 1.159 85 T HN 0.756 nan 8.240 nan 0.000 0.499 86 T N -2.011 112.578 114.554 0.057 0.000 2.896 86 T HA 0.795 5.145 4.350 0.000 0.000 0.297 86 T C -0.727 174.003 174.700 0.050 0.000 1.108 86 T CA -0.909 61.224 62.100 0.055 0.000 1.004 86 T CB 1.826 70.718 68.868 0.040 0.000 1.159 86 T HN 1.018 nan 8.240 nan 0.000 0.499 87 S N 0.392 116.125 115.700 0.056 0.000 2.614 87 S HA 0.583 5.053 4.470 0.000 0.000 0.259 87 S C 0.680 175.312 174.600 0.054 0.000 1.118 87 S CA 0.632 58.861 58.200 0.049 0.000 1.065 87 S CB 0.017 63.244 63.200 0.045 0.000 1.121 87 S HN 2.209 nan 8.310 nan 0.000 0.458 88 G N 5.458 114.288 108.800 0.051 0.000 2.574 88 G HA2 -0.369 3.592 3.960 0.000 0.000 0.301 88 G HA3 -0.369 3.592 3.960 0.000 0.000 0.301 88 G C 0.308 175.254 174.900 0.077 0.000 1.166 88 G CA 0.866 45.999 45.100 0.055 0.000 0.971 88 G HN 1.458 nan 8.290 nan 0.000 0.542 89 N N 0.411 119.163 118.700 0.087 0.000 2.251 89 N HA 0.461 5.201 4.740 0.000 0.000 0.217 89 N C 0.295 175.881 175.510 0.128 0.000 1.124 89 N CA 1.032 54.154 53.050 0.120 0.000 0.843 89 N CB 1.026 39.588 38.487 0.124 0.000 1.024 89 N HN 0.680 nan 8.380 nan 0.000 0.501 90 S N 0.284 116.048 115.700 0.107 0.000 2.509 90 S HA 0.659 5.129 4.470 0.000 0.000 0.297 90 S C -1.263 173.404 174.600 0.112 0.000 1.118 90 S CA -0.838 57.429 58.200 0.113 0.000 1.074 90 S CB 0.554 63.806 63.200 0.085 0.000 1.038 90 S HN 0.311 nan 8.310 nan 0.000 0.498 91 L N 3.886 125.193 121.223 0.139 0.000 2.410 91 L HA 0.753 5.093 4.340 0.000 0.000 0.270 91 L C -0.958 175.989 176.870 0.130 0.000 0.983 91 L CA 0.112 55.034 54.840 0.137 0.000 0.822 91 L CB 1.995 44.153 42.059 0.166 0.000 1.285 91 L HN 0.601 nan 8.230 nan 0.000 0.409 92 S N 5.459 121.219 115.700 0.100 0.000 2.513 92 S HA 0.777 5.247 4.470 0.000 0.000 0.299 92 S C -0.736 173.921 174.600 0.096 0.000 1.087 92 S CA -0.432 57.813 58.200 0.075 0.000 1.012 92 S CB 1.474 64.708 63.200 0.056 0.000 1.044 92 S HN 0.537 nan 8.310 nan 0.000 0.485 93 I N 2.307 122.931 120.570 0.091 0.000 2.468 93 I HA 0.325 4.495 4.170 0.000 0.000 0.285 93 I C -0.946 175.248 176.117 0.129 0.000 1.039 93 I CA -0.747 60.625 61.300 0.120 0.000 1.074 93 I CB 1.810 39.894 38.000 0.141 0.000 1.228 93 I HN 0.416 nan 8.210 nan 0.000 0.436 94 D N 4.080 124.565 120.400 0.143 0.000 2.313 94 D HA 0.105 4.745 4.640 0.000 0.000 0.247 94 D C 0.546 176.998 176.300 0.252 0.000 1.094 94 D CA -0.229 53.869 54.000 0.164 0.000 0.925 94 D CB 1.667 42.544 40.800 0.128 0.000 1.188 94 D HN 0.320 nan 8.370 nan 0.000 0.430 95 F N 1.675 121.672 119.950 0.079 0.000 2.053 95 F HA -0.041 4.486 4.527 0.000 0.000 0.292 95 F C 0.532 176.401 175.800 0.115 0.000 1.125 95 F CA 0.859 58.919 58.000 0.099 0.000 1.193 95 F CB 0.059 39.099 39.000 0.068 0.000 0.996 95 F HN 0.052 nan 8.300 nan 0.000 0.470 96 V N 1.183 121.089 119.914 -0.013 0.000 2.417 96 V HA 0.377 4.497 4.120 0.000 0.000 0.291 96 V C -0.518 175.565 176.094 -0.018 0.000 1.024 96 V CA -0.542 61.677 62.300 -0.134 0.000 0.861 96 V CB 1.340 33.049 31.823 -0.191 0.000 0.985 96 V HN 0.182 nan 8.190 nan 0.000 0.436 97 T N 4.784 119.326 114.554 -0.020 0.000 2.841 97 T HA 0.413 4.763 4.350 0.000 0.000 0.285 97 T C -0.735 173.938 174.700 -0.046 0.000 0.991 97 T CA -0.593 61.498 62.100 -0.015 0.000 0.966 97 T CB 1.451 70.316 68.868 -0.006 0.000 0.962 97 T HN 0.528 nan 8.240 nan 0.000 0.438 98 Q N 2.528 122.303 119.800 -0.042 0.000 2.368 98 Q HA 0.510 4.850 4.340 0.000 0.000 0.256 98 Q C 0.295 176.258 176.000 -0.063 0.000 0.980 98 Q CA -0.363 55.409 55.803 -0.052 0.000 0.887 98 Q CB 1.791 30.506 28.738 -0.038 0.000 1.221 98 Q HN 0.883 nan 8.270 nan 0.000 0.458 99 S N 0.970 116.618 115.700 -0.086 0.000 4.422 99 S HA 0.520 4.990 4.470 0.000 0.000 0.210 99 S C 1.028 175.572 174.600 -0.093 0.000 1.082 99 S CA 0.158 58.301 58.200 -0.095 0.000 1.813 99 S CB -0.093 63.025 63.200 -0.136 0.000 0.877 99 S HN 0.445 nan 8.310 nan 0.000 0.755 100 A N -0.045 122.706 122.820 -0.115 0.000 2.208 100 A HA 0.419 4.739 4.320 0.000 0.000 0.209 100 A C 0.765 178.282 177.584 -0.111 0.000 1.161 100 A CA 0.965 52.934 52.037 -0.113 0.000 0.782 100 A CB -0.568 18.347 19.000 -0.142 0.000 0.816 100 A HN 0.641 nan 8.150 nan 0.000 0.477 101 Q N -0.719 119.014 119.800 -0.113 0.000 2.534 101 Q HA 0.422 4.762 4.340 0.000 0.000 0.290 101 Q C -1.018 174.930 176.000 -0.087 0.000 0.991 101 Q CA -0.672 55.072 55.803 -0.098 0.000 0.783 101 Q CB 1.006 29.678 28.738 -0.109 0.000 1.470 101 Q HN 0.198 nan 8.270 nan 0.000 0.406 102 K N 2.152 122.512 120.400 -0.066 0.000 2.258 102 K HA 0.439 4.759 4.320 0.000 0.000 0.284 102 K C -1.049 175.525 176.600 -0.043 0.000 1.051 102 K CA -0.266 55.987 56.287 -0.056 0.000 0.923 102 K CB 0.499 32.971 32.500 -0.046 0.000 1.046 102 K HN 0.672 nan 8.250 nan 0.000 0.474 103 N N 2.621 121.302 118.700 -0.033 0.000 2.284 103 N HA 0.295 5.035 4.740 0.000 0.000 0.300 103 N C -1.882 173.661 175.510 0.055 0.000 1.047 103 N CA -0.710 52.365 53.050 0.041 0.000 0.821 103 N CB 1.837 40.355 38.487 0.051 0.000 1.337 103 N HN 0.205 nan 8.380 nan 0.000 0.482 104 V N 3.069 123.058 119.914 0.125 0.000 2.378 104 V HA 0.738 4.858 4.120 0.000 0.000 0.288 104 V C 1.064 177.373 176.094 0.358 0.000 1.016 104 V CA 0.111 62.461 62.300 0.083 0.000 0.840 104 V CB 0.236 32.075 31.823 0.027 0.000 0.994 104 V HN 1.045 nan 8.190 nan 0.000 0.431 105 G N 4.266 113.272 108.800 0.343 0.000 2.633 105 G HA2 0.269 4.229 3.960 0.000 0.000 0.263 105 G HA3 0.269 4.229 3.960 0.000 0.000 0.263 105 G C -0.015 175.096 174.900 0.351 0.000 1.310 105 G CA 0.277 45.636 45.100 0.432 0.000 0.914 105 G HN 2.156 nan 8.290 nan 0.000 0.569 106 A N -1.301 121.549 122.820 0.049 0.000 2.567 106 A HA 0.864 5.184 4.320 0.000 0.000 0.291 106 A C -0.423 176.682 177.584 -0.798 0.000 1.048 106 A CA 0.690 52.262 52.037 -0.775 0.000 0.661 106 A CB 1.359 20.047 19.000 -0.520 0.000 1.288 106 A HN 1.701 nan 8.150 nan 0.000 0.424 107 R N 0.679 120.376 120.500 -1.338 0.000 2.502 107 R HA 0.731 5.071 4.340 0.000 0.000 0.300 107 R C -1.888 173.837 176.300 -0.958 0.000 0.984 107 R CA -0.434 55.127 56.100 -0.898 0.000 0.882 107 R CB 0.954 30.748 30.300 -0.844 0.000 1.180 107 R HN 0.695 nan 8.270 nan 0.000 0.444 108 L N 3.948 124.706 121.223 -0.776 0.000 2.341 108 L HA 0.612 4.952 4.340 0.000 0.000 0.267 108 L C -1.230 175.153 176.870 -0.812 0.000 1.009 108 L CA -1.148 53.252 54.840 -0.734 0.000 0.819 108 L CB 1.764 43.613 42.059 -0.350 0.000 1.323 108 L HN 0.527 nan 8.230 nan 0.000 0.425 109 Y N 1.063 121.227 120.300 -0.226 0.000 2.446 109 Y HA 0.504 5.054 4.550 0.000 0.000 0.345 109 Y C -0.347 175.452 175.900 -0.169 0.000 0.984 109 Y CA -1.116 56.818 58.100 -0.276 0.000 1.058 109 Y CB 1.749 40.001 38.460 -0.346 0.000 1.220 109 Y HN 0.270 nan 8.280 nan 0.000 0.455 110 L N 4.178 125.380 121.223 -0.035 0.000 2.319 110 L HA 0.446 4.786 4.340 0.000 0.000 0.280 110 L C -0.622 176.297 176.870 0.081 0.000 1.099 110 L CA -0.042 54.785 54.840 -0.021 0.000 0.828 110 L CB 0.077 42.080 42.059 -0.094 0.000 1.150 110 L HN 0.622 nan 8.230 nan 0.000 0.442 111 M N 4.171 123.810 119.600 0.064 0.000 2.528 111 M HA 0.454 4.935 4.480 0.000 0.000 0.318 111 M C 0.838 177.185 176.300 0.078 0.000 1.195 111 M CA -0.353 54.986 55.300 0.065 0.000 1.000 111 M CB 1.713 34.276 32.600 -0.062 0.000 1.615 111 M HN 0.731 nan 8.290 nan 0.000 0.469 112 A N 0.780 123.633 122.820 0.056 0.000 2.063 112 A HA 0.241 4.561 4.320 0.000 0.000 0.211 112 A C 0.756 178.369 177.584 0.050 0.000 1.177 112 A CA 0.922 53.000 52.037 0.069 0.000 0.759 112 A CB 0.144 19.163 19.000 0.032 0.000 0.857 112 A HN 0.848 nan 8.150 nan 0.000 0.468 113 S N -2.122 113.589 115.700 0.018 0.000 2.688 113 S HA 0.361 4.831 4.470 0.000 0.000 0.275 113 S C -0.682 173.931 174.600 0.021 0.000 1.175 113 S CA -0.291 57.920 58.200 0.019 0.000 0.818 113 S CB 0.479 63.681 63.200 0.003 0.000 1.157 113 S HN 0.025 nan 8.310 nan 0.000 0.482 114 D N 1.113 121.547 120.400 0.056 0.000 2.371 114 D HA 0.061 4.702 4.640 0.000 0.000 0.221 114 D C 1.256 177.606 176.300 0.083 0.000 0.986 114 D CA 1.690 55.775 54.000 0.142 0.000 0.899 114 D CB -0.021 40.837 40.800 0.097 0.000 0.902 114 D HN 0.779 nan 8.370 nan 0.000 0.530 115 T N -3.043 111.501 114.554 -0.016 0.000 3.111 115 T HA 0.129 4.479 4.350 0.000 0.000 0.284 115 T C 0.570 175.172 174.700 -0.163 0.000 0.983 115 T CA -0.345 61.714 62.100 -0.069 0.000 0.900 115 T CB 0.493 69.340 68.868 -0.035 0.000 1.132 115 T HN 0.015 nan 8.240 nan 0.000 0.531 116 T N -0.405 114.042 114.554 -0.180 0.000 2.916 116 T HA 0.677 5.027 4.350 0.000 0.000 0.305 116 T C -1.343 173.242 174.700 -0.191 0.000 1.119 116 T CA -0.779 61.191 62.100 -0.217 0.000 1.008 116 T CB 1.384 70.195 68.868 -0.095 0.000 1.129 116 T HN 0.064 nan 8.240 nan 0.000 0.480 117 Y N 1.046 121.313 120.300 -0.055 0.000 2.301 117 Y HA 0.546 5.096 4.550 0.000 0.000 0.328 117 Y C 0.796 176.653 175.900 -0.071 0.000 1.242 117 Y CA -0.746 57.313 58.100 -0.068 0.000 1.323 117 Y CB 0.884 39.287 38.460 -0.095 0.000 1.266 117 Y HN 0.687 nan 8.280 nan 0.000 0.527 118 Q N 2.634 122.500 119.800 0.110 0.000 2.295 118 Q HA 0.178 4.518 4.340 0.000 0.000 0.259 118 Q C -1.122 174.817 176.000 -0.102 0.000 0.976 118 Q CA -0.141 55.625 55.803 -0.062 0.000 0.923 118 Q CB 0.480 29.138 28.738 -0.132 0.000 1.185 118 Q HN 0.446 nan 8.270 nan 0.000 0.410 119 E N 3.542 123.632 120.200 -0.183 0.000 2.231 119 E HA 0.352 4.702 4.350 0.000 0.000 0.277 119 E C -0.920 175.487 176.600 -0.322 0.000 0.999 119 E CA -0.317 56.015 56.400 -0.114 0.000 0.827 119 E CB 0.879 30.539 29.700 -0.067 0.000 1.101 119 E HN 0.491 nan 8.360 nan 0.000 0.393 120 F N 0.035 119.868 119.950 -0.195 0.000 2.520 120 F HA 0.263 4.790 4.527 0.000 0.000 0.322 120 F C 0.513 176.148 175.800 -0.274 0.000 1.103 120 F CA -0.717 57.065 58.000 -0.363 0.000 0.926 120 F CB 1.951 40.556 39.000 -0.658 0.000 1.154 120 F HN 0.011 nan 8.300 nan 0.000 0.453 121 T N 4.786 119.375 114.554 0.058 0.000 2.781 121 T HA 0.328 4.678 4.350 0.000 0.000 0.305 121 T C 1.379 176.142 174.700 0.104 0.000 1.001 121 T CA -0.348 61.773 62.100 0.036 0.000 0.950 121 T CB 0.421 69.334 68.868 0.074 0.000 0.955 121 T HN 0.500 nan 8.240 nan 0.000 0.471 122 L N 2.363 123.487 121.223 -0.165 0.000 2.156 122 L HA 0.127 4.467 4.340 0.000 0.000 0.208 122 L C 1.093 177.907 176.870 -0.093 0.000 1.095 122 L CA 0.347 55.020 54.840 -0.279 0.000 0.770 122 L CB -0.239 41.200 42.059 -1.034 0.000 0.914 122 L HN 0.446 nan 8.230 nan 0.000 0.439 123 L N 1.135 122.319 121.223 -0.066 0.000 2.559 123 L HA 0.164 4.504 4.340 0.000 0.000 0.274 123 L C 1.143 178.068 176.870 0.092 0.000 1.205 123 L CA 1.314 56.187 54.840 0.055 0.000 0.907 123 L CB 0.359 42.431 42.059 0.021 0.000 1.153 123 L HN 0.346 nan 8.230 nan 0.000 0.490 124 G N 2.439 111.318 108.800 0.131 0.000 2.179 124 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 124 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 124 G C 0.454 175.400 174.900 0.077 0.000 0.977 124 G CA 0.281 45.437 45.100 0.092 0.000 0.641 124 G HN 0.665 nan 8.290 nan 0.000 0.533 125 N N 0.396 119.167 118.700 0.117 0.000 2.653 125 N HA 0.615 5.356 4.740 0.000 0.000 0.294 125 N C -0.407 175.226 175.510 0.205 0.000 1.305 125 N CA -0.023 53.051 53.050 0.040 0.000 0.827 125 N CB 1.462 39.864 38.487 -0.142 0.000 1.415 125 N HN 0.707 nan 8.380 nan 0.000 0.546 126 E N -0.541 119.731 120.200 0.120 0.000 2.343 126 E HA 0.521 4.871 4.350 0.000 0.000 0.270 126 E C -1.623 175.193 176.600 0.361 0.000 0.895 126 E CA -0.746 55.807 56.400 0.255 0.000 0.767 126 E CB 2.205 31.969 29.700 0.107 0.000 1.248 126 E HN 0.340 nan 8.360 nan 0.000 0.440 127 F N 1.483 121.616 119.950 0.304 0.000 2.507 127 F HA 0.529 5.056 4.527 0.000 0.000 0.325 127 F C -0.858 175.086 175.800 0.240 0.000 1.116 127 F CA -0.451 57.760 58.000 0.351 0.000 0.930 127 F CB 2.184 41.416 39.000 0.387 0.000 1.146 127 F HN 0.514 nan 8.300 nan 0.000 0.447 128 S N 6.267 121.798 115.700 -0.283 0.000 2.542 128 S HA 0.880 5.350 4.470 0.000 0.000 0.293 128 S C -1.336 173.161 174.600 -0.172 0.000 1.089 128 S CA -0.356 57.743 58.200 -0.168 0.000 0.961 128 S CB 0.933 64.050 63.200 -0.139 0.000 1.062 128 S HN 0.670 nan 8.310 nan 0.000 0.483 129 F N 0.573 120.415 119.950 -0.182 0.000 2.693 129 F HA 0.717 5.244 4.527 0.000 0.000 0.309 129 F C -1.547 174.224 175.800 -0.049 0.000 1.129 129 F CA -1.084 56.859 58.000 -0.095 0.000 0.948 129 F CB 0.515 39.526 39.000 0.019 0.000 1.315 129 F HN 0.317 nan 8.300 nan 0.000 0.447 130 D N 1.193 121.623 120.400 0.049 0.000 2.228 130 D HA 0.667 5.307 4.640 0.000 0.000 0.247 130 D C -1.201 175.184 176.300 0.142 0.000 0.995 130 D CA -0.359 53.613 54.000 -0.047 0.000 0.903 130 D CB 2.413 43.225 40.800 0.021 0.000 1.205 130 D HN 0.680 nan 8.370 nan 0.000 0.459 131 V N 0.937 120.857 119.914 0.011 0.000 2.932 131 V HA 0.354 4.474 4.120 0.000 0.000 0.307 131 V C -1.932 174.168 176.094 0.009 0.000 1.147 131 V CA -0.697 61.644 62.300 0.068 0.000 0.951 131 V CB 2.458 34.368 31.823 0.145 0.000 1.031 131 V HN 0.480 nan 8.190 nan 0.000 0.426 132 D N 3.962 124.346 120.400 -0.028 0.000 2.440 132 D HA 0.365 5.005 4.640 0.000 0.000 0.239 132 D C 0.335 176.622 176.300 -0.021 0.000 1.084 132 D CA 0.004 53.993 54.000 -0.019 0.000 0.843 132 D CB 1.980 42.762 40.800 -0.030 0.000 1.097 132 D HN 0.613 nan 8.370 nan 0.000 0.531 133 V N 1.799 121.732 119.914 0.032 0.000 3.376 133 V HA 0.105 4.226 4.120 0.000 0.000 0.313 133 V C 1.725 177.798 176.094 -0.036 0.000 1.393 133 V CA 0.604 62.929 62.300 0.040 0.000 1.125 133 V CB -0.321 31.614 31.823 0.186 0.000 1.037 133 V HN 0.453 nan 8.190 nan 0.000 0.440 134 S N 0.607 116.275 115.700 -0.053 0.000 2.419 134 S HA -0.195 4.275 4.470 0.000 0.000 0.235 134 S C 1.528 176.083 174.600 -0.075 0.000 1.019 134 S CA 1.355 59.509 58.200 -0.076 0.000 0.982 134 S CB -0.519 62.644 63.200 -0.061 0.000 0.789 134 S HN 0.632 nan 8.310 nan 0.000 0.490 135 Q N 0.807 120.568 119.800 -0.064 0.000 2.211 135 Q HA 0.440 4.780 4.340 0.000 0.000 0.231 135 Q C -0.606 175.337 176.000 -0.095 0.000 0.865 135 Q CA 0.101 55.865 55.803 -0.065 0.000 0.997 135 Q CB 0.097 28.812 28.738 -0.039 0.000 1.101 135 Q HN 0.583 nan 8.270 nan 0.000 0.468 136 L N 3.391 124.546 121.223 -0.113 0.000 2.337 136 L HA 0.374 4.714 4.340 0.000 0.000 0.269 136 L C -2.146 174.616 176.870 -0.180 0.000 1.018 136 L CA -1.572 53.171 54.840 -0.161 0.000 0.876 136 L CB 1.433 43.415 42.059 -0.128 0.000 1.236 136 L HN -0.096 nan 8.230 nan 0.000 0.436 137 P HA 0.115 nan 4.420 nan 0.000 0.282 137 P C -0.158 177.008 177.300 -0.225 0.000 1.287 137 P CA -0.645 62.344 63.100 -0.187 0.000 0.792 137 P CB 0.984 32.590 31.700 -0.157 0.000 1.163 138 c N -0.712 117.767 118.600 -0.203 0.000 2.550 138 c HA 0.312 4.882 4.570 0.000 0.000 0.406 138 c C 2.015 175.954 174.090 -0.252 0.000 1.366 138 c CA 2.090 58.283 56.329 -0.227 0.000 1.712 138 c CB -1.387 41.013 42.510 -0.184 0.000 2.613 138 c HN 0.979 nan 8.230 nan 0.000 0.608 139 G N 2.206 110.823 108.800 -0.304 0.000 2.217 139 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 139 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 139 G C -0.081 174.594 174.900 -0.375 0.000 0.990 139 G CA 0.148 45.063 45.100 -0.308 0.000 0.627 139 G HN 0.646 nan 8.290 nan 0.000 0.522 140 L N 0.119 121.090 121.223 -0.420 0.000 2.334 140 L HA 0.682 5.022 4.340 0.000 0.000 0.270 140 L C -0.291 176.291 176.870 -0.480 0.000 1.018 140 L CA -1.137 53.414 54.840 -0.481 0.000 0.811 140 L CB 1.841 43.581 42.059 -0.531 0.000 1.271 140 L HN 0.124 nan 8.230 nan 0.000 0.443 141 N N 0.765 119.154 118.700 -0.518 0.000 2.519 141 N HA 0.325 5.066 4.740 0.000 0.000 0.286 141 N C -0.797 174.653 175.510 -0.099 0.000 1.079 141 N CA -0.288 52.496 53.050 -0.445 0.000 0.878 141 N CB 2.109 40.070 38.487 -0.876 0.000 1.375 141 N HN 0.733 nan 8.380 nan 0.000 0.514 142 G N 1.625 110.471 108.800 0.078 0.000 2.356 142 G HA2 0.650 4.610 3.960 0.000 0.000 0.312 142 G HA3 0.650 4.610 3.960 0.000 0.000 0.312 142 G C -0.641 174.608 174.900 0.581 0.000 1.096 142 G CA -0.384 44.910 45.100 0.323 0.000 0.950 142 G HN 0.616 nan 8.290 nan 0.000 0.428 143 A N 2.723 125.942 122.820 0.666 0.000 2.350 143 A HA 0.821 5.141 4.320 0.000 0.000 0.324 143 A C -0.890 176.939 177.584 0.407 0.000 1.118 143 A CA -0.722 51.682 52.037 0.613 0.000 0.783 143 A CB 1.741 21.075 19.000 0.556 0.000 1.236 143 A HN 0.992 nan 8.150 nan 0.000 0.457 144 L N 3.010 124.384 121.223 0.253 0.000 2.406 144 L HA 0.804 5.144 4.340 0.000 0.000 0.272 144 L C -1.432 175.439 176.870 0.001 0.000 0.980 144 L CA -0.596 54.058 54.840 -0.310 0.000 0.831 144 L CB 1.338 42.813 42.059 -0.974 0.000 1.253 144 L HN 0.919 nan 8.230 nan 0.000 0.406 145 Y N 2.274 122.346 120.300 -0.380 0.000 2.744 145 Y HA 0.721 5.271 4.550 0.000 0.000 0.330 145 Y C -1.950 173.655 175.900 -0.492 0.000 1.263 145 Y CA -1.870 56.095 58.100 -0.224 0.000 1.065 145 Y CB 0.895 39.363 38.460 0.012 0.000 1.306 145 Y HN 0.287 nan 8.280 nan 0.000 0.459 146 F N 1.066 120.985 119.950 -0.052 0.000 2.563 146 F HA 0.759 5.286 4.527 0.000 0.000 0.316 146 F C -0.367 175.420 175.800 -0.021 0.000 1.076 146 F CA -1.011 56.874 58.000 -0.192 0.000 0.921 146 F CB 2.491 41.333 39.000 -0.263 0.000 1.209 146 F HN 0.571 nan 8.300 nan 0.000 0.462 147 V N -1.355 118.589 119.914 0.051 0.000 2.971 147 V HA 0.566 4.687 4.120 0.000 0.000 0.309 147 V C -0.498 175.556 176.094 -0.065 0.000 1.130 147 V CA -0.981 61.321 62.300 0.004 0.000 0.964 147 V CB 1.616 33.388 31.823 -0.086 0.000 1.029 147 V HN 0.628 nan 8.190 nan 0.000 0.427 148 S N 4.573 120.231 115.700 -0.071 0.000 4.183 148 S HA 0.461 4.931 4.470 0.000 0.000 0.195 148 S C -0.018 174.521 174.600 -0.102 0.000 1.421 148 S CA -0.236 57.914 58.200 -0.083 0.000 0.920 148 S CB -0.910 62.245 63.200 -0.075 0.000 1.525 148 S HN 0.668 nan 8.310 nan 0.000 0.447 149 M N 1.460 120.978 119.600 -0.137 0.000 2.368 149 M HA 0.321 4.801 4.480 0.000 0.000 0.311 149 M C -0.131 176.136 176.300 -0.054 0.000 1.168 149 M CA -0.778 54.439 55.300 -0.137 0.000 1.044 149 M CB 0.637 33.067 32.600 -0.283 0.000 1.506 149 M HN 0.151 nan 8.290 nan 0.000 0.475 150 D N 0.841 121.245 120.400 0.008 0.000 2.345 150 D HA 0.203 4.843 4.640 0.000 0.000 0.247 150 D C 0.642 177.020 176.300 0.129 0.000 1.108 150 D CA 0.030 54.058 54.000 0.045 0.000 0.894 150 D CB 1.360 42.188 40.800 0.047 0.000 1.203 150 D HN 0.714 nan 8.370 nan 0.000 0.430 151 A N 2.362 125.237 122.820 0.092 0.000 1.978 151 A HA -0.211 4.109 4.320 0.000 0.000 0.220 151 A C 1.328 178.929 177.584 0.028 0.000 1.170 151 A CA 1.673 53.779 52.037 0.115 0.000 0.636 151 A CB -0.254 18.764 19.000 0.031 0.000 0.810 151 A HN 0.617 nan 8.150 nan 0.000 0.448 152 D N -2.461 117.936 120.400 -0.004 0.000 2.328 152 D HA 0.295 4.935 4.640 0.000 0.000 0.221 152 D C 1.118 177.382 176.300 -0.059 0.000 1.072 152 D CA 0.755 54.708 54.000 -0.077 0.000 0.850 152 D CB -0.643 40.131 40.800 -0.044 0.000 0.922 152 D HN 0.756 nan 8.370 nan 0.000 0.516 153 G N -0.404 108.439 108.800 0.072 0.000 2.162 153 G HA2 -0.131 3.829 3.960 0.000 0.000 0.260 153 G HA3 -0.131 3.829 3.960 0.000 0.000 0.260 153 G C 1.147 176.134 174.900 0.144 0.000 0.976 153 G CA 0.383 45.593 45.100 0.184 0.000 0.655 153 G HN 1.413 nan 8.290 nan 0.000 0.533 154 G N -2.615 106.253 108.800 0.113 0.000 2.179 154 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 154 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 154 G C 1.287 176.258 174.900 0.117 0.000 0.990 154 G CA 1.020 46.213 45.100 0.154 0.000 0.646 154 G HN 1.402 nan 8.290 nan 0.000 0.517 155 V N 2.036 121.982 119.914 0.053 0.000 2.287 155 V HA -0.216 3.904 4.120 0.000 0.000 0.248 155 V C 3.122 179.200 176.094 -0.026 0.000 1.053 155 V CA 3.356 65.670 62.300 0.023 0.000 1.027 155 V CB -0.811 31.013 31.823 0.001 0.000 0.646 155 V HN 1.071 nan 8.190 nan 0.000 0.447 156 S N 0.271 115.939 115.700 -0.055 0.000 2.382 156 S HA -0.248 4.222 4.470 0.000 0.000 0.228 156 S C 1.892 176.389 174.600 -0.171 0.000 1.027 156 S CA 1.603 59.750 58.200 -0.089 0.000 0.991 156 S CB -0.428 62.726 63.200 -0.078 0.000 0.823 156 S HN 0.667 nan 8.310 nan 0.000 0.469 157 K N -0.232 119.997 120.400 -0.284 0.000 2.243 157 K HA 0.102 4.422 4.320 0.000 0.000 0.201 157 K C -0.500 175.539 176.600 -0.935 0.000 1.051 157 K CA 0.649 56.556 56.287 -0.634 0.000 0.970 157 K CB 0.041 32.034 32.500 -0.845 0.000 0.755 157 K HN 0.480 nan 8.250 nan 0.000 0.465 158 Y N 0.645 120.941 120.300 -0.008 0.000 2.681 158 Y HA 0.194 4.744 4.550 0.000 0.000 0.347 158 Y C -1.992 173.898 175.900 -0.016 0.000 1.029 158 Y CA -2.877 55.217 58.100 -0.010 0.000 1.279 158 Y CB 1.032 39.490 38.460 -0.004 0.000 1.096 158 Y HN -0.055 nan 8.280 nan 0.000 0.580 159 P HA -0.208 nan 4.420 nan 0.000 0.218 159 P C 1.220 178.535 177.300 0.024 0.000 1.146 159 P CA 1.910 65.022 63.100 0.021 0.000 0.813 159 P CB 0.051 31.752 31.700 0.000 0.000 0.778 160 T N -4.030 110.552 114.554 0.046 0.000 3.098 160 T HA -0.075 4.275 4.350 0.000 0.000 0.266 160 T C 0.913 175.606 174.700 -0.012 0.000 1.145 160 T CA 0.229 62.337 62.100 0.013 0.000 1.092 160 T CB -0.951 67.928 68.868 0.019 0.000 0.908 160 T HN 0.045 nan 8.240 nan 0.000 0.526 161 N N 2.135 120.846 118.700 0.018 0.000 2.527 161 N HA 0.199 4.939 4.740 0.000 0.000 0.236 161 N C 0.726 176.225 175.510 -0.018 0.000 0.999 161 N CA -0.161 52.880 53.050 -0.014 0.000 0.935 161 N CB 1.438 39.952 38.487 0.045 0.000 1.132 161 N HN 0.284 nan 8.380 nan 0.000 0.511 162 T N -0.224 114.296 114.554 -0.057 0.000 3.023 162 T HA 0.295 4.645 4.350 0.000 0.000 0.253 162 T C 1.441 176.123 174.700 -0.030 0.000 1.038 162 T CA 0.290 62.365 62.100 -0.041 0.000 0.962 162 T CB 0.188 69.023 68.868 -0.053 0.000 1.018 162 T HN 0.301 nan 8.240 nan 0.000 0.521 163 A N 1.880 124.668 122.820 -0.054 0.000 1.872 163 A HA 0.542 4.862 4.320 0.000 0.000 0.214 163 A C 1.899 179.577 177.584 0.158 0.000 1.187 163 A CA 1.050 53.094 52.037 0.012 0.000 0.614 163 A CB -1.400 17.531 19.000 -0.115 0.000 0.826 163 A HN 1.329 nan 8.150 nan 0.000 0.442 164 G N -1.790 107.058 108.800 0.080 0.000 2.601 164 G HA2 0.038 3.999 3.960 0.000 0.000 0.261 164 G HA3 0.038 3.999 3.960 0.000 0.000 0.261 164 G C 1.159 176.075 174.900 0.026 0.000 1.289 164 G CA 1.060 46.189 45.100 0.047 0.000 0.920 164 G HN 1.529 nan 8.290 nan 0.000 0.571 165 A N -0.492 122.215 122.820 -0.189 0.000 1.978 165 A HA -0.045 4.275 4.320 0.000 0.000 0.220 165 A C 2.252 179.665 177.584 -0.285 0.000 1.170 165 A CA 2.704 54.403 52.037 -0.564 0.000 0.636 165 A CB -0.452 17.794 19.000 -1.258 0.000 0.810 165 A HN 1.071 nan 8.150 nan 0.000 0.448 166 K N -1.925 118.397 120.400 -0.130 0.000 2.280 166 K HA -0.146 4.174 4.320 0.000 0.000 0.202 166 K C 0.200 176.661 176.600 -0.232 0.000 1.047 166 K CA 1.331 57.566 56.287 -0.087 0.000 0.942 166 K CB -0.185 32.269 32.500 -0.078 0.000 0.739 166 K HN 0.589 nan 8.250 nan 0.000 0.457 167 Y N -0.465 119.909 120.300 0.124 0.000 2.696 167 Y HA 0.267 4.817 4.550 0.000 0.000 0.260 167 Y C 0.704 176.709 175.900 0.175 0.000 1.165 167 Y CA -0.056 58.130 58.100 0.143 0.000 1.189 167 Y CB 1.217 39.717 38.460 0.067 0.000 1.180 167 Y HN 0.188 nan 8.280 nan 0.000 0.538 168 G N 1.626 110.610 108.800 0.306 0.000 2.273 168 G HA2 -0.322 3.639 3.960 0.000 0.000 0.280 168 G HA3 -0.322 3.639 3.960 0.000 0.000 0.280 168 G C 0.338 175.511 174.900 0.455 0.000 1.047 168 G CA 0.612 46.001 45.100 0.481 0.000 0.869 168 G HN 0.453 nan 8.290 nan 0.000 0.502 169 T N -3.465 111.297 114.554 0.348 0.000 2.847 169 T HA 0.680 5.030 4.350 0.000 0.000 0.279 169 T C 1.571 176.432 174.700 0.268 0.000 0.984 169 T CA 0.592 62.856 62.100 0.273 0.000 0.988 169 T CB 1.925 70.899 68.868 0.176 0.000 1.040 169 T HN 2.062 nan 8.240 nan 0.000 0.528 170 G N -0.342 108.586 108.800 0.213 0.000 2.141 170 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 170 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 170 G C -0.140 174.814 174.900 0.090 0.000 0.982 170 G CA 0.107 45.299 45.100 0.153 0.000 0.662 170 G HN 1.094 nan 8.290 nan 0.000 0.527 171 Y N 1.098 121.399 120.300 0.002 0.000 2.607 171 Y HA 0.335 4.885 4.550 0.000 0.000 0.348 171 Y C 0.999 176.896 175.900 -0.006 0.000 1.261 171 Y CA 0.248 58.324 58.100 -0.041 0.000 1.480 171 Y CB 0.501 39.030 38.460 0.115 0.000 1.358 171 Y HN 1.093 nan 8.280 nan 0.000 0.630 172 c N 3.671 121.710 118.600 -0.935 0.000 3.292 172 c HA 0.692 5.262 4.570 0.000 0.000 0.368 172 c C -1.612 171.975 174.090 -0.838 0.000 1.141 172 c CA -0.618 55.319 56.329 -0.652 0.000 1.194 172 c CB 0.777 43.114 42.510 -0.288 0.000 1.533 172 c HN 1.043 nan 8.230 nan 0.000 0.532 173 D N 0.393 120.499 120.400 -0.490 0.000 2.768 173 D HA 0.473 5.114 4.640 0.000 0.000 0.327 173 D C 0.612 176.810 176.300 -0.170 0.000 1.302 173 D CA 0.235 54.060 54.000 -0.291 0.000 0.897 173 D CB 0.750 41.424 40.800 -0.211 0.000 1.420 173 D HN 1.064 nan 8.370 nan 0.000 0.494 174 S N -1.267 114.341 115.700 -0.153 0.000 2.595 174 S HA -0.130 4.340 4.470 0.000 0.000 0.235 174 S C 0.813 175.337 174.600 -0.127 0.000 0.974 174 S CA 0.546 58.678 58.200 -0.114 0.000 0.942 174 S CB -0.425 62.710 63.200 -0.109 0.000 0.766 174 S HN 0.435 nan 8.310 nan 0.000 0.536 175 Q N -0.073 119.632 119.800 -0.158 0.000 2.356 175 Q HA 0.261 4.601 4.340 0.000 0.000 0.205 175 Q C 0.630 176.571 176.000 -0.099 0.000 0.901 175 Q CA 0.067 55.787 55.803 -0.138 0.000 0.938 175 Q CB -0.696 27.943 28.738 -0.165 0.000 1.081 175 Q HN 0.652 nan 8.270 nan 0.000 0.517 176 c N 2.823 121.370 118.600 -0.088 0.000 3.899 176 c HA -0.107 4.463 4.570 0.000 0.000 0.297 176 c C -2.000 172.061 174.090 -0.049 0.000 1.371 176 c CA -0.815 55.475 56.329 -0.065 0.000 2.088 176 c CB -2.147 40.331 42.510 -0.054 0.000 1.346 176 c HN 0.352 nan 8.230 nan 0.000 0.658 177 P HA 0.017 nan 4.420 nan 0.000 0.258 177 P C 0.536 177.846 177.300 0.016 0.000 1.172 177 P CA 0.997 64.098 63.100 0.002 0.000 0.762 177 P CB 0.410 32.164 31.700 0.090 0.000 0.764 178 R N 2.143 122.631 120.500 -0.019 0.000 2.362 178 R HA 0.019 4.359 4.340 0.000 0.000 0.227 178 R C 1.395 177.689 176.300 -0.011 0.000 0.905 178 R CA 0.223 56.316 56.100 -0.011 0.000 1.067 178 R CB 0.098 30.359 30.300 -0.065 0.000 1.078 178 R HN 0.561 nan 8.270 nan 0.000 0.516 179 D N 0.605 120.995 120.400 -0.017 0.000 2.349 179 D HA -0.076 4.564 4.640 0.000 0.000 0.224 179 D C 0.394 176.779 176.300 0.142 0.000 1.029 179 D CA 0.161 54.156 54.000 -0.010 0.000 0.879 179 D CB 0.146 40.911 40.800 -0.058 0.000 0.906 179 D HN 0.143 nan 8.370 nan 0.000 0.528 180 L N 0.997 122.312 121.223 0.154 0.000 2.455 180 L HA 0.099 4.439 4.340 0.000 0.000 0.272 180 L C 1.677 178.668 176.870 0.202 0.000 1.174 180 L CA -0.172 54.771 54.840 0.170 0.000 0.869 180 L CB 0.871 43.041 42.059 0.185 0.000 1.130 180 L HN -0.239 nan 8.230 nan 0.000 0.474 181 K N 2.718 123.165 120.400 0.079 0.000 2.296 181 K HA 0.105 4.425 4.320 0.000 0.000 0.200 181 K C -0.530 175.851 176.600 -0.365 0.000 1.048 181 K CA 0.859 57.101 56.287 -0.075 0.000 0.966 181 K CB 0.213 32.430 32.500 -0.471 0.000 0.754 181 K HN 0.244 nan 8.250 nan 0.000 0.466 182 F N 0.479 120.510 119.950 0.134 0.000 2.557 182 F HA 0.459 4.986 4.527 0.000 0.000 0.316 182 F C -0.541 175.280 175.800 0.035 0.000 1.141 182 F CA -0.894 57.144 58.000 0.064 0.000 0.922 182 F CB 1.497 40.531 39.000 0.057 0.000 1.194 182 F HN -0.274 nan 8.300 nan 0.000 0.443 183 I N 3.025 123.670 120.570 0.125 0.000 2.607 183 I HA 0.285 4.455 4.170 0.000 0.000 0.290 183 I C -0.688 175.336 176.117 -0.154 0.000 1.129 183 I CA -1.032 60.273 61.300 0.008 0.000 1.042 183 I CB 1.979 39.970 38.000 -0.016 0.000 1.242 183 I HN 0.562 nan 8.210 nan 0.000 0.421 184 N N 4.090 122.618 118.700 -0.287 0.000 2.735 184 N HA -0.187 4.553 4.740 0.000 0.000 0.248 184 N C 0.842 176.068 175.510 -0.473 0.000 1.083 184 N CA 1.522 54.060 53.050 -0.853 0.000 0.703 184 N CB -1.033 36.769 38.487 -1.142 0.000 1.005 184 N HN 1.191 nan 8.380 nan 0.000 0.550 185 G N -1.688 107.056 108.800 -0.093 0.000 2.155 185 G HA2 -0.348 3.612 3.960 0.000 0.000 0.257 185 G HA3 -0.348 3.612 3.960 0.000 0.000 0.257 185 G C -0.116 174.793 174.900 0.016 0.000 0.983 185 G CA 0.923 46.033 45.100 0.018 0.000 0.676 185 G HN 0.613 nan 8.290 nan 0.000 0.528 186 Q N -0.777 119.027 119.800 0.006 0.000 2.433 186 Q HA 0.762 5.102 4.340 0.000 0.000 0.279 186 Q C 0.317 176.364 176.000 0.079 0.000 1.105 186 Q CA -0.478 55.328 55.803 0.005 0.000 0.815 186 Q CB 2.026 30.684 28.738 -0.133 0.000 1.403 186 Q HN 0.658 nan 8.270 nan 0.000 0.435 187 A N 0.941 123.734 122.820 -0.044 0.000 2.267 187 A HA 0.248 4.568 4.320 0.000 0.000 0.271 187 A C 0.216 177.540 177.584 -0.434 0.000 1.131 187 A CA -0.005 51.770 52.037 -0.435 0.000 0.818 187 A CB 0.124 18.681 19.000 -0.738 0.000 1.118 187 A HN 0.760 nan 8.150 nan 0.000 0.501 188 N N -1.157 117.221 118.700 -0.537 0.000 2.365 188 N HA 0.077 4.817 4.740 0.000 0.000 0.257 188 N C 0.623 176.003 175.510 -0.216 0.000 1.287 188 N CA 0.405 53.337 53.050 -0.197 0.000 0.882 188 N CB 0.509 39.051 38.487 0.092 0.000 1.250 188 N HN 0.322 nan 8.380 nan 0.000 0.507 189 V N 0.021 119.424 119.914 -0.852 0.000 2.515 189 V HA 0.015 4.135 4.120 0.000 0.000 0.250 189 V C 0.366 176.303 176.094 -0.261 0.000 1.058 189 V CA 1.271 62.963 62.300 -1.014 0.000 1.064 189 V CB -0.237 30.705 31.823 -1.469 0.000 0.675 189 V HN 0.310 nan 8.190 nan 0.000 0.461 190 E N 0.177 120.269 120.200 -0.181 0.000 2.415 190 E HA 0.347 4.698 4.350 0.000 0.000 0.260 190 E C 1.072 177.720 176.600 0.080 0.000 1.016 190 E CA 0.628 57.009 56.400 -0.032 0.000 0.924 190 E CB 0.208 29.895 29.700 -0.022 0.000 0.961 190 E HN 0.620 nan 8.360 nan 0.000 0.459 191 G N 3.709 112.561 108.800 0.087 0.000 2.148 191 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 191 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 191 G C -0.175 174.808 174.900 0.138 0.000 0.981 191 G CA -0.260 44.892 45.100 0.087 0.000 0.670 191 G HN 0.649 nan 8.290 nan 0.000 0.528 192 W N 1.305 122.614 121.300 0.014 0.000 2.210 192 W HA 0.512 5.172 4.660 0.000 0.000 0.330 192 W C -0.467 176.105 176.519 0.087 0.000 1.334 192 W CA 0.500 57.896 57.345 0.084 0.000 1.227 192 W CB 0.641 30.206 29.460 0.175 0.000 1.178 192 W HN 0.129 nan 8.180 nan 0.000 0.560 193 E N 6.390 126.359 120.200 -0.384 0.000 2.241 193 E HA 0.296 4.646 4.350 0.000 0.000 0.263 193 E C -2.334 174.045 176.600 -0.368 0.000 0.882 193 E CA -1.981 54.282 56.400 -0.228 0.000 0.769 193 E CB 2.028 31.627 29.700 -0.169 0.000 1.185 193 E HN 0.115 nan 8.360 nan 0.000 0.415 194 P HA 0.036 nan 4.420 nan 0.000 0.269 194 P C -0.309 176.954 177.300 -0.061 0.000 1.209 194 P CA 0.127 63.229 63.100 0.004 0.000 0.776 194 P CB 0.633 32.398 31.700 0.109 0.000 0.876 195 S N 0.827 116.495 115.700 -0.054 0.000 2.579 195 S HA 0.036 4.506 4.470 0.000 0.000 0.275 195 S C 1.498 176.103 174.600 0.008 0.000 1.345 195 S CA 0.040 58.215 58.200 -0.042 0.000 1.031 195 S CB 0.192 63.360 63.200 -0.053 0.000 0.892 195 S HN 0.591 nan 8.310 nan 0.000 0.529 196 S N 1.477 117.197 115.700 0.034 0.000 2.470 196 S HA -0.061 4.409 4.470 0.000 0.000 0.225 196 S C 1.018 175.665 174.600 0.079 0.000 1.006 196 S CA 0.662 58.893 58.200 0.052 0.000 0.934 196 S CB -0.233 63.000 63.200 0.056 0.000 0.778 196 S HN 0.835 nan 8.310 nan 0.000 0.517 197 N N 0.249 119.021 118.700 0.119 0.000 2.113 197 N HA 0.092 4.832 4.740 0.000 0.000 0.223 197 N C -0.615 175.045 175.510 0.250 0.000 1.310 197 N CA -0.257 52.908 53.050 0.192 0.000 0.896 197 N CB -0.331 38.304 38.487 0.247 0.000 1.097 197 N HN 0.254 nan 8.380 nan 0.000 0.507 198 N N 1.125 119.858 118.700 0.055 0.000 2.511 198 N HA 0.387 5.127 4.740 0.000 0.000 0.249 198 N C 0.405 175.860 175.510 -0.092 0.000 0.971 198 N CA -0.110 52.823 53.050 -0.195 0.000 0.938 198 N CB 1.811 39.901 38.487 -0.661 0.000 1.131 198 N HN 0.190 nan 8.380 nan 0.000 0.505 199 A N 3.559 126.359 122.820 -0.033 0.000 2.125 199 A HA -0.100 4.220 4.320 0.000 0.000 0.219 199 A C 1.307 178.865 177.584 -0.042 0.000 1.156 199 A CA 1.075 53.098 52.037 -0.023 0.000 0.671 199 A CB -0.062 18.933 19.000 -0.009 0.000 0.794 199 A HN 0.709 nan 8.150 nan 0.000 0.459 200 N N -0.642 118.018 118.700 -0.067 0.000 2.205 200 N HA 0.032 4.772 4.740 0.000 0.000 0.201 200 N C 0.277 175.822 175.510 0.058 0.000 1.128 200 N CA 1.012 54.044 53.050 -0.031 0.000 0.867 200 N CB 0.636 39.078 38.487 -0.075 0.000 0.996 200 N HN 0.652 nan 8.380 nan 0.000 0.503 201 T N -2.750 111.815 114.554 0.019 0.000 2.907 201 T HA 0.831 5.181 4.350 0.000 0.000 0.290 201 T C 0.163 174.929 174.700 0.110 0.000 1.066 201 T CA -0.812 61.338 62.100 0.082 0.000 1.012 201 T CB 2.694 71.497 68.868 -0.108 0.000 1.184 201 T HN 0.007 nan 8.240 nan 0.000 0.522 202 G N -0.017 108.797 108.800 0.024 0.000 2.749 202 G HA2 0.624 4.584 3.960 0.000 0.000 0.300 202 G HA3 0.624 4.584 3.960 0.000 0.000 0.300 202 G C -1.877 172.425 174.900 -0.997 0.000 1.352 202 G CA -0.857 43.910 45.100 -0.554 0.000 0.789 202 G HN 0.745 nan 8.290 nan 0.000 0.509 203 I N 1.306 121.133 120.570 -1.238 0.000 2.447 203 I HA 0.485 4.655 4.170 0.000 0.000 0.287 203 I C 0.792 176.489 176.117 -0.699 0.000 1.023 203 I CA -0.499 60.346 61.300 -0.759 0.000 1.083 203 I CB 0.823 38.588 38.000 -0.393 0.000 1.245 203 I HN 0.661 nan 8.210 nan 0.000 0.434 204 G N 3.205 111.828 108.800 -0.294 0.000 2.522 204 G HA2 0.464 4.424 3.960 0.000 0.000 0.304 204 G HA3 0.464 4.424 3.960 0.000 0.000 0.304 204 G C 0.881 175.818 174.900 0.062 0.000 1.210 204 G CA -0.206 44.977 45.100 0.139 0.000 0.960 204 G HN 0.717 nan 8.290 nan 0.000 0.497 205 G N -1.649 107.229 108.800 0.129 0.000 2.559 205 G HA2 0.168 4.128 3.960 0.000 0.000 0.216 205 G HA3 0.168 4.128 3.960 0.000 0.000 0.216 205 G C 0.445 175.244 174.900 -0.168 0.000 1.126 205 G CA 0.605 45.707 45.100 0.002 0.000 0.778 205 G HN 0.579 nan 8.290 nan 0.000 0.543 206 H N -2.014 117.052 119.070 -0.007 0.000 2.834 206 H HA 0.668 5.224 4.556 0.000 0.000 0.369 206 H C 0.365 175.686 175.328 -0.011 0.000 1.174 206 H CA -0.022 56.015 56.048 -0.018 0.000 1.165 206 H CB 1.866 31.611 29.762 -0.028 0.000 1.820 206 H HN 0.177 nan 8.280 nan 0.000 0.558 207 G N -0.858 107.998 108.800 0.093 0.000 2.733 207 G HA2 0.468 4.429 3.960 0.000 0.000 0.288 207 G HA3 0.468 4.429 3.960 0.000 0.000 0.288 207 G C -1.218 173.703 174.900 0.035 0.000 1.373 207 G CA -0.758 44.368 45.100 0.044 0.000 0.895 207 G HN 0.499 nan 8.290 nan 0.000 0.479 208 S N -0.976 114.731 115.700 0.012 0.000 2.707 208 S HA 0.517 4.987 4.470 0.000 0.000 0.312 208 S C -0.314 174.247 174.600 -0.065 0.000 1.116 208 S CA -0.616 57.575 58.200 -0.016 0.000 1.078 208 S CB -0.231 62.967 63.200 -0.003 0.000 0.997 208 S HN 0.732 nan 8.310 nan 0.000 0.477 209 c N 3.897 122.464 118.600 -0.055 0.000 2.365 209 c HA 0.964 5.534 4.570 0.000 0.000 0.349 209 c C 0.338 174.384 174.090 -0.072 0.000 1.191 209 c CA -0.685 55.604 56.329 -0.066 0.000 2.114 209 c CB -0.482 42.007 42.510 -0.036 0.000 2.367 209 c HN 1.097 nan 8.230 nan 0.000 0.530 210 c N 0.018 118.574 118.600 -0.073 0.000 2.969 210 c HA 0.482 5.052 4.570 0.000 0.000 0.338 210 c C -0.454 173.627 174.090 -0.015 0.000 1.217 210 c CA -0.753 55.544 56.329 -0.054 0.000 1.146 210 c CB -0.224 42.232 42.510 -0.090 0.000 1.366 210 c HN 0.850 nan 8.230 nan 0.000 0.488 211 S N 1.415 117.131 115.700 0.026 0.000 2.558 211 S HA 0.358 4.829 4.470 0.000 0.000 0.291 211 S C -0.183 174.517 174.600 0.167 0.000 1.306 211 S CA 0.489 58.766 58.200 0.128 0.000 1.056 211 S CB 0.238 63.472 63.200 0.058 0.000 0.836 211 S HN 0.905 nan 8.310 nan 0.000 0.504 212 E N 1.596 121.999 120.200 0.339 0.000 2.263 212 E HA 0.436 4.786 4.350 0.000 0.000 0.268 212 E C -1.399 175.517 176.600 0.526 0.000 0.884 212 E CA -0.721 55.873 56.400 0.324 0.000 0.766 212 E CB 0.938 30.700 29.700 0.103 0.000 1.196 212 E HN 0.443 nan 8.360 nan 0.000 0.416 213 M N 4.854 124.780 119.600 0.543 0.000 2.103 213 M HA 0.311 4.791 4.480 0.000 0.000 0.350 213 M C -1.564 175.023 176.300 0.478 0.000 1.100 213 M CA -0.485 55.171 55.300 0.593 0.000 1.042 213 M CB 0.879 33.854 32.600 0.626 0.000 1.368 213 M HN 0.289 nan 8.290 nan 0.000 0.404 214 D N 6.253 126.888 120.400 0.391 0.000 2.483 214 D HA 0.165 4.805 4.640 0.000 0.000 0.220 214 D C 1.241 177.757 176.300 0.360 0.000 1.173 214 D CA 0.193 54.393 54.000 0.333 0.000 0.964 214 D CB 0.424 41.364 40.800 0.234 0.000 1.046 214 D HN 0.697 nan 8.370 nan 0.000 0.517 215 I N 0.272 121.092 120.570 0.417 0.000 2.315 215 I HA -0.092 4.078 4.170 0.000 0.000 0.248 215 I C 0.967 177.430 176.117 0.577 0.000 1.117 215 I CA 0.907 62.482 61.300 0.458 0.000 1.404 215 I CB 0.314 38.582 38.000 0.447 0.000 1.071 215 I HN 0.334 nan 8.210 nan 0.000 0.419 216 W N 2.120 123.582 121.300 0.271 0.000 3.132 216 W HA 0.390 5.050 4.660 0.000 0.000 0.337 216 W C -1.457 175.239 176.519 0.295 0.000 1.082 216 W CA -0.483 57.054 57.345 0.319 0.000 1.242 216 W CB 1.644 31.378 29.460 0.458 0.000 1.354 216 W HN -0.082 nan 8.180 nan 0.000 0.461 217 E N 4.124 124.242 120.200 -0.136 0.000 2.283 217 E HA 0.667 5.017 4.350 0.000 0.000 0.258 217 E C -0.689 175.648 176.600 -0.438 0.000 0.893 217 E CA -0.336 56.021 56.400 -0.072 0.000 0.798 217 E CB 2.004 31.816 29.700 0.188 0.000 1.242 217 E HN 0.456 nan 8.360 nan 0.000 0.414 218 A N 3.154 125.717 122.820 -0.428 0.000 2.515 218 A HA 0.654 4.974 4.320 0.000 0.000 0.292 218 A C -1.536 175.940 177.584 -0.180 0.000 1.065 218 A CA -0.901 50.867 52.037 -0.447 0.000 0.641 218 A CB 1.323 19.801 19.000 -0.870 0.000 1.306 218 A HN 0.658 nan 8.150 nan 0.000 0.441 219 N N -1.691 116.940 118.700 -0.114 0.000 3.479 219 N HA 0.468 5.208 4.740 0.000 0.000 0.336 219 N C 0.563 176.077 175.510 0.006 0.000 1.623 219 N CA 0.132 53.137 53.050 -0.076 0.000 0.759 219 N CB 0.354 38.722 38.487 -0.198 0.000 2.016 219 N HN 0.846 nan 8.380 nan 0.000 0.637 220 S N -1.274 114.364 115.700 -0.104 0.000 2.555 220 S HA 0.072 4.542 4.470 0.000 0.000 0.230 220 S C 1.015 175.430 174.600 -0.308 0.000 0.978 220 S CA 0.302 58.376 58.200 -0.209 0.000 0.934 220 S CB -0.498 62.577 63.200 -0.208 0.000 0.766 220 S HN 0.484 nan 8.310 nan 0.000 0.533 221 I N 0.488 120.945 120.570 -0.188 0.000 3.039 221 I HA 0.285 4.455 4.170 0.000 0.000 0.270 221 I C 0.601 176.696 176.117 -0.037 0.000 1.150 221 I CA 0.376 61.557 61.300 -0.199 0.000 1.448 221 I CB -0.924 36.943 38.000 -0.222 0.000 1.197 221 I HN 0.216 nan 8.210 nan 0.000 0.450 222 S N 0.338 116.042 115.700 0.006 0.000 2.595 222 S HA 0.573 5.044 4.470 0.000 0.000 0.281 222 S C -0.854 173.611 174.600 -0.225 0.000 1.117 222 S CA -0.667 57.505 58.200 -0.046 0.000 0.873 222 S CB 2.922 65.974 63.200 -0.248 0.000 1.108 222 S HN 0.319 nan 8.310 nan 0.000 0.477 223 E N -0.100 119.821 120.200 -0.466 0.000 2.356 223 E HA 0.842 5.192 4.350 0.000 0.000 0.275 223 E C -1.220 175.168 176.600 -0.354 0.000 0.904 223 E CA -1.151 54.818 56.400 -0.718 0.000 0.757 223 E CB 1.689 30.581 29.700 -1.345 0.000 1.232 223 E HN 0.684 nan 8.360 nan 0.000 0.442 224 A N 1.889 124.549 122.820 -0.266 0.000 2.515 224 A HA 0.700 5.020 4.320 0.000 0.000 0.298 224 A C -1.865 175.782 177.584 0.104 0.000 1.059 224 A CA -0.882 51.164 52.037 0.015 0.000 0.698 224 A CB 1.527 20.594 19.000 0.111 0.000 1.289 224 A HN 0.642 nan 8.150 nan 0.000 0.404 225 L N 1.409 122.749 121.223 0.195 0.000 2.325 225 L HA 0.847 5.188 4.340 0.000 0.000 0.281 225 L C -0.810 176.164 176.870 0.173 0.000 1.004 225 L CA 0.394 55.357 54.840 0.206 0.000 0.823 225 L CB 1.812 43.965 42.059 0.156 0.000 1.236 225 L HN 0.614 nan 8.230 nan 0.000 0.415 226 T N 6.395 121.045 114.554 0.161 0.000 3.170 226 T HA 0.416 4.766 4.350 0.000 0.000 0.315 226 T C -2.967 171.725 174.700 -0.013 0.000 0.967 226 T CA -0.666 61.462 62.100 0.048 0.000 1.024 226 T CB 1.693 70.601 68.868 0.066 0.000 1.018 226 T HN 0.446 nan 8.240 nan 0.000 0.449 227 P HA 0.306 nan 4.420 nan 0.000 0.284 227 P C -1.051 175.966 177.300 -0.472 0.000 1.253 227 P CA -0.445 62.310 63.100 -0.575 0.000 0.800 227 P CB 0.845 32.037 31.700 -0.847 0.000 0.961 228 H N 3.490 122.386 119.070 -0.290 0.000 2.991 228 H HA 0.289 4.845 4.556 0.000 0.000 0.304 228 H C -2.160 173.300 175.328 0.220 0.000 1.040 228 H CA -1.647 54.435 56.048 0.057 0.000 1.410 228 H CB 2.107 31.920 29.762 0.086 0.000 1.529 228 H HN 0.383 nan 8.280 nan 0.000 0.509 229 P HA 0.221 nan 4.420 nan 0.000 0.276 229 P C -0.356 177.030 177.300 0.143 0.000 1.244 229 P CA -0.316 62.947 63.100 0.271 0.000 0.801 229 P CB 1.524 33.250 31.700 0.044 0.000 1.006 230 c N 0.349 119.010 118.600 0.101 0.000 2.888 230 c HA 0.311 4.881 4.570 0.000 0.000 0.308 230 c C 1.969 176.070 174.090 0.018 0.000 1.213 230 c CA -0.047 56.311 56.329 0.048 0.000 1.461 230 c CB 1.333 43.868 42.510 0.043 0.000 1.934 230 c HN 0.701 nan 8.230 nan 0.000 0.474 231 T N -1.644 112.912 114.554 0.003 0.000 2.962 231 T HA -0.040 4.310 4.350 0.000 0.000 0.270 231 T C 0.613 175.310 174.700 -0.005 0.000 1.088 231 T CA 1.270 63.367 62.100 -0.005 0.000 1.127 231 T CB -0.308 68.555 68.868 -0.008 0.000 0.883 231 T HN 0.680 nan 8.240 nan 0.000 0.493 232 T N 1.891 116.444 114.554 -0.002 0.000 2.809 232 T HA 0.480 4.830 4.350 0.000 0.000 0.296 232 T C 1.260 175.956 174.700 -0.007 0.000 1.015 232 T CA -0.612 61.485 62.100 -0.005 0.000 0.954 232 T CB 1.760 70.628 68.868 -0.001 0.000 0.950 232 T HN -0.040 nan 8.240 nan 0.000 0.450 233 V N 3.059 122.964 119.914 -0.016 0.000 2.255 233 V HA -0.046 4.074 4.120 0.000 0.000 0.247 233 V C 1.941 178.015 176.094 -0.032 0.000 1.051 233 V CA 2.068 64.351 62.300 -0.028 0.000 1.018 233 V CB -0.939 30.855 31.823 -0.048 0.000 0.641 233 V HN 0.900 nan 8.190 nan 0.000 0.445 234 G N -1.364 107.418 108.800 -0.030 0.000 2.525 234 G HA2 0.294 4.254 3.960 0.000 0.000 0.287 234 G HA3 0.294 4.254 3.960 0.000 0.000 0.287 234 G C -0.343 174.542 174.900 -0.025 0.000 1.350 234 G CA -0.293 44.787 45.100 -0.033 0.000 1.039 234 G HN 0.207 nan 8.290 nan 0.000 0.513 235 Q N 0.241 120.026 119.800 -0.024 0.000 2.286 235 Q HA 0.089 4.429 4.340 0.000 0.000 0.290 235 Q C -0.498 175.514 176.000 0.021 0.000 1.049 235 Q CA 0.804 56.599 55.803 -0.014 0.000 0.923 235 Q CB 0.499 29.238 28.738 0.001 0.000 1.183 235 Q HN 0.639 nan 8.270 nan 0.000 0.383 236 E N 4.302 124.509 120.200 0.011 0.000 2.347 236 E HA 0.297 4.647 4.350 0.000 0.000 0.285 236 E C -1.181 175.428 176.600 0.016 0.000 0.925 236 E CA -0.536 55.881 56.400 0.029 0.000 0.779 236 E CB 1.413 31.125 29.700 0.020 0.000 1.233 236 E HN 0.741 nan 8.360 nan 0.000 0.414 237 I N 3.656 124.240 120.570 0.024 0.000 2.779 237 I HA 0.281 4.452 4.170 0.000 0.000 0.285 237 I C -0.152 175.987 176.117 0.035 0.000 1.134 237 I CA -0.198 61.118 61.300 0.026 0.000 1.398 237 I CB 0.277 38.289 38.000 0.019 0.000 1.404 237 I HN 0.771 nan 8.210 nan 0.000 0.587 238 c N 4.324 122.945 118.600 0.036 0.000 2.971 238 c HA 0.708 5.278 4.570 0.000 0.000 0.310 238 c C -0.572 173.487 174.090 -0.052 0.000 1.285 238 c CA -0.807 55.520 56.329 -0.004 0.000 1.593 238 c CB 1.246 43.743 42.510 -0.022 0.000 2.076 238 c HN 0.893 nan 8.230 nan 0.000 0.472 239 E N 0.559 120.689 120.200 -0.118 0.000 2.234 239 E HA 0.515 4.866 4.350 0.000 0.000 0.266 239 E C 0.837 177.324 176.600 -0.188 0.000 0.877 239 E CA 0.455 56.697 56.400 -0.263 0.000 0.758 239 E CB 1.655 31.187 29.700 -0.279 0.000 1.170 239 E HN 1.713 nan 8.360 nan 0.000 0.415 240 G N 4.595 113.271 108.800 -0.207 0.000 2.652 240 G HA2 -0.398 3.563 3.960 0.000 0.000 0.318 240 G HA3 -0.398 3.563 3.960 0.000 0.000 0.318 240 G C 0.623 175.465 174.900 -0.097 0.000 1.295 240 G CA 0.571 45.590 45.100 -0.135 0.000 0.999 240 G HN 0.769 nan 8.290 nan 0.000 0.548 241 D N 1.329 121.684 120.400 -0.076 0.000 2.309 241 D HA -0.035 4.605 4.640 0.000 0.000 0.212 241 D C 2.417 178.684 176.300 -0.055 0.000 0.968 241 D CA 1.535 55.499 54.000 -0.060 0.000 0.882 241 D CB -0.860 39.912 40.800 -0.046 0.000 0.918 241 D HN 0.643 nan 8.370 nan 0.000 0.503 242 G N 0.244 109.008 108.800 -0.059 0.000 2.470 242 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 242 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 242 G C 1.721 176.593 174.900 -0.046 0.000 1.121 242 G CA 0.449 45.520 45.100 -0.048 0.000 0.766 242 G HN 0.328 nan 8.290 nan 0.000 0.553 243 c N 0.556 119.122 118.600 -0.057 0.000 2.481 243 c HA 0.329 4.899 4.570 0.000 0.000 0.275 243 c C 2.100 176.157 174.090 -0.054 0.000 1.419 243 c CA -0.522 55.774 56.329 -0.055 0.000 1.773 243 c CB -1.035 41.437 42.510 -0.064 0.000 1.862 243 c HN 0.445 nan 8.230 nan 0.000 0.530 254 G N 0.727 109.518 108.800 -0.016 0.000 2.403 254 G HA2 0.170 4.130 3.960 0.000 0.000 0.216 254 G HA3 0.170 4.130 3.960 0.000 0.000 0.216 254 G C 1.527 176.421 174.900 -0.010 0.000 1.154 254 G CA 2.609 47.700 45.100 -0.014 0.000 0.784 254 G HN 0.975 nan 8.290 nan 0.000 0.538 255 T N -4.525 110.024 114.554 -0.008 0.000 2.966 255 T HA 0.267 4.617 4.350 0.000 0.000 0.254 255 T C 0.665 175.367 174.700 0.004 0.000 0.961 255 T CA -0.144 61.953 62.100 -0.004 0.000 0.915 255 T CB 0.142 69.007 68.868 -0.005 0.000 1.186 255 T HN 0.100 nan 8.240 nan 0.000 0.505 256 c N 2.324 120.928 118.600 0.007 0.000 2.470 256 c HA 0.771 5.341 4.570 0.000 0.000 0.341 256 c C -0.451 173.667 174.090 0.047 0.000 1.190 256 c CA -0.777 55.569 56.329 0.028 0.000 1.904 256 c CB 1.305 43.825 42.510 0.016 0.000 2.354 256 c HN 0.635 nan 8.230 nan 0.000 0.509 257 D N 1.747 122.206 120.400 0.097 0.000 2.467 257 D HA 0.286 4.926 4.640 0.000 0.000 0.220 257 D C -1.211 175.236 176.300 0.245 0.000 1.103 257 D CA -1.763 52.321 54.000 0.140 0.000 0.886 257 D CB 0.971 41.861 40.800 0.151 0.000 1.025 257 D HN 0.255 nan 8.370 nan 0.000 0.514 258 P HA -0.051 nan 4.420 nan 0.000 0.229 258 P C 0.174 177.593 177.300 0.198 0.000 1.160 258 P CA 0.617 63.775 63.100 0.098 0.000 0.777 258 P CB 0.747 32.442 31.700 -0.009 0.000 0.814 259 D N -0.051 120.457 120.400 0.181 0.000 2.197 259 D HA 0.110 4.750 4.640 0.000 0.000 0.212 259 D C 1.418 177.709 176.300 -0.014 0.000 0.963 259 D CA 1.274 55.340 54.000 0.109 0.000 0.864 259 D CB -0.515 40.327 40.800 0.070 0.000 1.009 259 D HN 0.170 nan 8.370 nan 0.000 0.479 260 G N 0.315 109.038 108.800 -0.128 0.000 2.860 260 G HA2 -0.261 3.699 3.960 0.000 0.000 0.553 260 G HA3 -0.261 3.699 3.960 0.000 0.000 0.553 260 G C -0.093 174.561 174.900 -0.410 0.000 1.439 260 G CA -0.305 44.516 45.100 -0.466 0.000 0.879 260 G HN 0.494 nan 8.290 nan 0.000 0.545 261 c N 2.656 120.812 118.600 -0.741 0.000 2.116 261 c HA 0.555 5.125 4.570 0.000 0.000 0.367 261 c C 0.589 174.516 174.090 -0.272 0.000 1.039 261 c CA -0.471 55.386 56.329 -0.787 0.000 1.465 261 c CB -2.013 39.572 42.510 -1.541 0.000 1.783 261 c HN 0.808 nan 8.230 nan 0.000 0.470 262 D N 3.284 123.633 120.400 -0.085 0.000 2.302 262 D HA 0.107 4.747 4.640 0.000 0.000 0.248 262 D C -0.545 175.909 176.300 0.256 0.000 1.094 262 D CA -0.256 53.801 54.000 0.095 0.000 0.897 262 D CB 1.013 41.886 40.800 0.121 0.000 1.200 262 D HN 0.712 nan 8.370 nan 0.000 0.429 263 W N 3.392 124.728 121.300 0.059 0.000 2.453 263 W HA 0.251 4.911 4.660 0.000 0.000 0.310 263 W C -1.462 175.082 176.519 0.042 0.000 1.000 263 W CA -0.833 56.519 57.345 0.012 0.000 1.367 263 W CB 0.825 30.183 29.460 -0.169 0.000 1.269 263 W HN 0.376 nan 8.180 nan 0.000 0.418 264 N N 7.378 126.189 118.700 0.185 0.000 2.479 264 N HA 0.297 5.037 4.740 0.000 0.000 0.261 264 N C -1.972 173.639 175.510 0.168 0.000 0.979 264 N CA -1.944 51.218 53.050 0.187 0.000 0.930 264 N CB 2.394 40.953 38.487 0.119 0.000 1.172 264 N HN 0.024 nan 8.380 nan 0.000 0.499 265 P HA -0.158 nan 4.420 nan 0.000 0.217 265 P C 0.853 178.274 177.300 0.201 0.000 1.151 265 P CA 1.164 64.411 63.100 0.245 0.000 0.849 265 P CB 0.053 31.931 31.700 0.297 0.000 0.787 266 Y N 0.286 120.658 120.300 0.120 0.000 2.163 266 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 266 Y C 2.606 178.539 175.900 0.054 0.000 1.136 266 Y CA 1.440 59.600 58.100 0.102 0.000 1.147 266 Y CB -0.529 37.987 38.460 0.093 0.000 0.987 266 Y HN -0.270 nan 8.280 nan 0.000 0.509 267 R N 0.051 120.736 120.500 0.307 0.000 2.120 267 R HA -0.124 4.216 4.340 0.000 0.000 0.234 267 R C 1.773 178.157 176.300 0.140 0.000 1.123 267 R CA 1.530 57.739 56.100 0.182 0.000 0.975 267 R CB -0.388 29.973 30.300 0.101 0.000 0.866 267 R HN 0.426 nan 8.270 nan 0.000 0.446 268 L N -1.022 120.255 121.223 0.089 0.000 2.599 268 L HA 0.143 4.483 4.340 0.000 0.000 0.230 268 L C 1.350 178.238 176.870 0.030 0.000 1.141 268 L CA 0.701 55.566 54.840 0.042 0.000 0.877 268 L CB 0.457 42.401 42.059 -0.192 0.000 1.009 268 L HN 0.624 nan 8.230 nan 0.000 0.447 269 G N -0.642 108.164 108.800 0.011 0.000 2.545 269 G HA2 -0.238 3.722 3.960 0.000 0.000 0.195 269 G HA3 -0.238 3.722 3.960 0.000 0.000 0.195 269 G C 0.262 175.115 174.900 -0.078 0.000 1.009 269 G CA -0.448 44.633 45.100 -0.031 0.000 0.703 269 G HN 0.229 nan 8.290 nan 0.000 0.479 270 N N 2.233 120.908 118.700 -0.043 0.000 2.602 270 N HA 0.323 5.064 4.740 0.000 0.000 0.238 270 N C 1.511 176.982 175.510 -0.064 0.000 1.084 270 N CA 0.799 53.837 53.050 -0.020 0.000 0.952 270 N CB 0.836 39.353 38.487 0.051 0.000 1.244 270 N HN 0.426 nan 8.380 nan 0.000 0.512 271 T N -1.283 113.127 114.554 -0.239 0.000 3.194 271 T HA 0.100 4.450 4.350 0.000 0.000 0.251 271 T C 0.940 175.654 174.700 0.024 0.000 1.132 271 T CA 0.117 61.968 62.100 -0.416 0.000 1.028 271 T CB 0.051 68.524 68.868 -0.659 0.000 0.976 271 T HN 0.172 nan 8.240 nan 0.000 0.535 272 S N -0.295 115.449 115.700 0.074 0.000 2.559 272 S HA 0.333 4.803 4.470 0.000 0.000 0.226 272 S C 0.669 175.422 174.600 0.256 0.000 1.000 272 S CA -0.700 57.533 58.200 0.054 0.000 0.948 272 S CB -0.218 62.938 63.200 -0.073 0.000 0.870 272 S HN 0.508 nan 8.310 nan 0.000 0.497 273 F N 1.514 121.568 119.950 0.174 0.000 2.187 273 F HA 0.280 4.807 4.527 0.000 0.000 0.295 273 F C 0.280 176.191 175.800 0.185 0.000 1.091 273 F CA 0.409 58.476 58.000 0.111 0.000 1.308 273 F CB 0.165 39.201 39.000 0.059 0.000 1.030 273 F HN 0.203 nan 8.300 nan 0.000 0.487 274 Y N 0.681 120.983 120.300 0.002 0.000 2.326 274 Y HA 0.575 5.125 4.550 0.000 0.000 0.329 274 Y C -0.260 175.346 175.900 -0.490 0.000 0.973 274 Y CA -0.419 57.518 58.100 -0.271 0.000 1.162 274 Y CB 1.047 39.436 38.460 -0.118 0.000 1.147 274 Y HN 0.175 nan 8.280 nan 0.000 0.456 275 G N 4.905 112.923 108.800 -1.303 0.000 2.356 275 G HA2 0.325 4.285 3.960 0.000 0.000 0.294 275 G HA3 0.325 4.285 3.960 0.000 0.000 0.294 275 G C -3.528 170.528 174.900 -1.407 0.000 1.423 275 G CA -1.412 42.442 45.100 -2.077 0.000 0.806 275 G HN 0.262 nan 8.290 nan 0.000 0.527 276 P HA 0.489 nan 4.420 nan 0.000 0.276 276 P C 0.570 177.862 177.300 -0.014 0.000 1.264 276 P CA 1.545 64.449 63.100 -0.326 0.000 0.769 276 P CB 0.966 32.537 31.700 -0.216 0.000 0.840 277 G N 2.654 111.461 108.800 0.011 0.000 2.541 277 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 277 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 277 G C 0.703 175.684 174.900 0.135 0.000 1.286 277 G CA -0.057 45.101 45.100 0.097 0.000 0.894 277 G HN 0.405 nan 8.290 nan 0.000 0.575 278 S N -1.220 114.522 115.700 0.070 0.000 2.607 278 S HA 0.145 4.615 4.470 0.000 0.000 0.224 278 S C 2.131 176.735 174.600 0.006 0.000 0.969 278 S CA 1.482 59.705 58.200 0.038 0.000 0.927 278 S CB -0.075 63.134 63.200 0.016 0.000 0.772 278 S HN 2.133 nan 8.310 nan 0.000 0.533 279 S N -0.065 115.626 115.700 -0.015 0.000 2.603 279 S HA 0.327 4.797 4.470 0.000 0.000 0.220 279 S C -0.048 174.292 174.600 -0.433 0.000 0.967 279 S CA -0.653 57.407 58.200 -0.233 0.000 0.920 279 S CB -0.599 62.392 63.200 -0.349 0.000 0.773 279 S HN 0.417 nan 8.310 nan 0.000 0.529 280 F N 0.765 120.657 119.950 -0.096 0.000 2.538 280 F HA 0.487 5.014 4.527 0.000 0.000 0.325 280 F C 1.731 177.406 175.800 -0.208 0.000 1.066 280 F CA -1.075 56.841 58.000 -0.141 0.000 0.946 280 F CB 1.004 39.895 39.000 -0.182 0.000 1.199 280 F HN -0.174 nan 8.300 nan 0.000 0.473 281 T N 1.148 115.641 114.554 -0.102 0.000 2.684 281 T HA -0.082 4.268 4.350 0.000 0.000 0.267 281 T C 0.655 175.045 174.700 -0.516 0.000 1.036 281 T CA 1.252 63.134 62.100 -0.362 0.000 1.148 281 T CB -0.197 68.397 68.868 -0.456 0.000 0.863 281 T HN 0.209 nan 8.240 nan 0.000 0.436 282 L N 2.011 122.890 121.223 -0.573 0.000 2.298 282 L HA 0.377 4.717 4.340 0.000 0.000 0.284 282 L C -0.475 176.215 176.870 -0.299 0.000 1.013 282 L CA -0.856 53.717 54.840 -0.444 0.000 0.824 282 L CB 1.399 43.107 42.059 -0.586 0.000 1.221 282 L HN 0.018 nan 8.230 nan 0.000 0.418 283 D N 2.149 122.445 120.400 -0.174 0.000 2.352 283 D HA 0.026 4.667 4.640 0.000 0.000 0.245 283 D C 1.241 177.408 176.300 -0.222 0.000 1.224 283 D CA -0.159 53.750 54.000 -0.152 0.000 0.879 283 D CB 1.422 42.187 40.800 -0.058 0.000 1.057 283 D HN 0.627 nan 8.370 nan 0.000 0.491 284 T N -0.417 113.911 114.554 -0.377 0.000 3.163 284 T HA -0.114 4.236 4.350 0.000 0.000 0.260 284 T C 1.525 176.101 174.700 -0.207 0.000 1.156 284 T CA 0.936 62.816 62.100 -0.366 0.000 1.072 284 T CB -0.360 68.136 68.868 -0.621 0.000 0.937 284 T HN 0.374 nan 8.240 nan 0.000 0.528 285 T N -1.490 112.970 114.554 -0.156 0.000 3.113 285 T HA 0.262 4.612 4.350 0.000 0.000 0.256 285 T C 0.528 175.189 174.700 -0.064 0.000 1.131 285 T CA -0.146 61.896 62.100 -0.098 0.000 1.074 285 T CB -0.103 68.721 68.868 -0.073 0.000 0.944 285 T HN 0.407 nan 8.240 nan 0.000 0.516 286 K N 0.701 121.063 120.400 -0.063 0.000 2.340 286 K HA 0.487 4.808 4.320 0.000 0.000 0.244 286 K C -0.668 175.918 176.600 -0.024 0.000 0.973 286 K CA -1.020 55.247 56.287 -0.033 0.000 0.828 286 K CB 2.237 34.725 32.500 -0.019 0.000 1.226 286 K HN 0.000 nan 8.250 nan 0.000 0.437 287 K N 2.333 122.728 120.400 -0.008 0.000 2.414 287 K HA 0.174 4.494 4.320 0.000 0.000 0.272 287 K C -0.646 175.958 176.600 0.006 0.000 0.993 287 K CA -0.081 56.205 56.287 -0.001 0.000 0.964 287 K CB 0.267 32.769 32.500 0.004 0.000 0.925 287 K HN 0.565 nan 8.250 nan 0.000 0.487 288 L N -0.588 120.634 121.223 -0.003 0.000 2.415 288 L HA 0.575 4.915 4.340 0.000 0.000 0.256 288 L C -1.006 175.815 176.870 -0.081 0.000 1.010 288 L CA -0.998 53.846 54.840 0.008 0.000 0.826 288 L CB 2.250 44.347 42.059 0.064 0.000 1.405 288 L HN 0.393 nan 8.230 nan 0.000 0.410 289 T N 1.259 115.779 114.554 -0.056 0.000 2.794 289 T HA 0.643 4.993 4.350 0.000 0.000 0.280 289 T C -0.450 174.098 174.700 -0.253 0.000 0.987 289 T CA -0.418 61.572 62.100 -0.184 0.000 0.993 289 T CB 1.742 70.564 68.868 -0.076 0.000 0.939 289 T HN 0.439 nan 8.240 nan 0.000 0.449 290 V N 4.061 123.600 119.914 -0.625 0.000 2.444 290 V HA 0.509 4.629 4.120 0.000 0.000 0.294 290 V C -0.369 175.376 176.094 -0.582 0.000 1.022 290 V CA -0.746 61.148 62.300 -0.677 0.000 0.850 290 V CB 1.715 32.944 31.823 -0.991 0.000 0.992 290 V HN 0.709 nan 8.190 nan 0.000 0.426 291 V N 3.741 123.287 119.914 -0.614 0.000 2.495 291 V HA 0.629 4.749 4.120 0.000 0.000 0.298 291 V C 0.002 175.824 176.094 -0.454 0.000 1.031 291 V CA -0.310 61.651 62.300 -0.566 0.000 0.871 291 V CB 2.206 33.385 31.823 -1.073 0.000 0.988 291 V HN 0.918 nan 8.190 nan 0.000 0.432 292 T N 4.899 119.366 114.554 -0.145 0.000 2.841 292 T HA 0.521 4.871 4.350 0.000 0.000 0.285 292 T C -0.693 173.906 174.700 -0.169 0.000 0.991 292 T CA -0.602 61.398 62.100 -0.167 0.000 0.966 292 T CB 1.419 70.289 68.868 0.003 0.000 0.962 292 T HN 0.690 nan 8.240 nan 0.000 0.438 293 Q N 1.869 121.474 119.800 -0.325 0.000 2.316 293 Q HA 0.515 4.855 4.340 0.000 0.000 0.264 293 Q C -1.180 174.578 176.000 -0.402 0.000 0.987 293 Q CA -0.705 54.984 55.803 -0.189 0.000 0.852 293 Q CB 1.756 30.459 28.738 -0.060 0.000 1.287 293 Q HN 0.584 nan 8.270 nan 0.000 0.448 294 F N 1.954 121.940 119.950 0.060 0.000 2.319 294 F HA 0.161 4.688 4.527 0.000 0.000 0.356 294 F C 0.572 176.407 175.800 0.058 0.000 1.100 294 F CA -0.966 57.075 58.000 0.070 0.000 1.220 294 F CB 0.452 39.495 39.000 0.073 0.000 1.506 294 F HN 0.468 nan 8.300 nan 0.000 0.512 295 E N -1.263 119.013 120.200 0.127 0.000 2.418 295 E HA 0.034 4.385 4.350 0.000 0.000 0.261 295 E C 1.038 177.710 176.600 0.120 0.000 1.070 295 E CA 0.351 56.813 56.400 0.103 0.000 0.931 295 E CB 0.658 30.395 29.700 0.063 0.000 0.954 295 E HN 0.545 nan 8.360 nan 0.000 0.439 296 T N -0.911 113.699 114.554 0.092 0.000 2.977 296 T HA -0.221 4.129 4.350 0.000 0.000 0.271 296 T C 1.804 176.554 174.700 0.083 0.000 1.105 296 T CA 1.175 63.325 62.100 0.083 0.000 1.116 296 T CB -0.502 68.402 68.868 0.060 0.000 0.878 296 T HN 0.541 nan 8.240 nan 0.000 0.509 297 S N 0.819 116.570 115.700 0.085 0.000 2.453 297 S HA 0.319 4.789 4.470 0.000 0.000 0.231 297 S C 2.055 176.721 174.600 0.110 0.000 1.005 297 S CA 0.781 59.032 58.200 0.085 0.000 0.949 297 S CB -0.738 62.510 63.200 0.080 0.000 0.774 297 S HN 1.267 nan 8.310 nan 0.000 0.510 298 G N 0.366 109.248 108.800 0.137 0.000 2.211 298 G HA2 0.024 3.984 3.960 0.000 0.000 0.201 298 G HA3 0.024 3.984 3.960 0.000 0.000 0.201 298 G C 0.246 175.271 174.900 0.209 0.000 0.997 298 G CA -0.071 45.140 45.100 0.186 0.000 0.652 298 G HN 1.165 nan 8.290 nan 0.000 0.500 299 A N -0.052 122.858 122.820 0.150 0.000 2.313 299 A HA 0.784 5.104 4.320 0.000 0.000 0.261 299 A C 0.172 177.788 177.584 0.055 0.000 1.090 299 A CA 0.164 52.270 52.037 0.115 0.000 0.807 299 A CB 0.382 19.434 19.000 0.088 0.000 1.055 299 A HN 0.822 nan 8.150 nan 0.000 0.492 300 I N 1.549 122.100 120.570 -0.032 0.000 2.466 300 I HA 0.275 4.445 4.170 0.000 0.000 0.289 300 I C -0.590 175.377 176.117 -0.249 0.000 1.026 300 I CA -0.564 60.612 61.300 -0.207 0.000 1.078 300 I CB 1.805 39.663 38.000 -0.238 0.000 1.249 300 I HN 0.588 nan 8.210 nan 0.000 0.429 301 N N 4.848 123.387 118.700 -0.268 0.000 2.384 301 N HA 0.630 5.370 4.740 0.000 0.000 0.301 301 N C -0.906 174.445 175.510 -0.265 0.000 1.133 301 N CA -0.759 52.156 53.050 -0.225 0.000 0.853 301 N CB 2.563 40.984 38.487 -0.109 0.000 1.241 301 N HN 0.454 nan 8.380 nan 0.000 0.502 302 R N 1.017 121.370 120.500 -0.246 0.000 2.626 302 R HA 0.436 4.776 4.340 0.000 0.000 0.274 302 R C -1.911 174.292 176.300 -0.162 0.000 1.031 302 R CA -0.662 55.258 56.100 -0.299 0.000 0.898 302 R CB 0.587 30.660 30.300 -0.379 0.000 1.222 302 R HN 0.607 nan 8.270 nan 0.000 0.455 303 Y N 0.599 120.707 120.300 -0.319 0.000 2.597 303 Y HA 0.725 5.275 4.550 0.000 0.000 0.340 303 Y C -1.898 173.838 175.900 -0.272 0.000 1.097 303 Y CA -1.344 56.669 58.100 -0.145 0.000 1.037 303 Y CB 1.101 39.549 38.460 -0.020 0.000 1.305 303 Y HN 0.475 nan 8.280 nan 0.000 0.463 304 Y N 0.340 120.904 120.300 0.440 0.000 2.570 304 Y HA 0.798 5.348 4.550 0.000 0.000 0.345 304 Y C -0.963 175.158 175.900 0.369 0.000 1.014 304 Y CA -1.668 56.625 58.100 0.323 0.000 1.063 304 Y CB 2.302 40.996 38.460 0.390 0.000 1.272 304 Y HN 0.578 nan 8.280 nan 0.000 0.477 305 V N 1.698 121.842 119.914 0.385 0.000 2.623 305 V HA 0.515 4.635 4.120 0.000 0.000 0.304 305 V C -1.089 175.127 176.094 0.205 0.000 1.054 305 V CA -0.844 61.606 62.300 0.251 0.000 0.882 305 V CB 1.806 33.727 31.823 0.163 0.000 1.002 305 V HN 0.782 nan 8.190 nan 0.000 0.424 306 Q N 3.650 123.573 119.800 0.206 0.000 2.268 306 Q HA 0.404 4.745 4.340 0.000 0.000 0.266 306 Q C 0.197 176.269 176.000 0.120 0.000 1.006 306 Q CA -0.367 55.532 55.803 0.162 0.000 0.824 306 Q CB 1.432 30.286 28.738 0.193 0.000 1.306 306 Q HN 0.894 nan 8.270 nan 0.000 0.424 307 N N 2.712 121.455 118.700 0.072 0.000 2.735 307 N HA -0.276 4.464 4.740 0.000 0.000 0.248 307 N C 0.478 176.007 175.510 0.031 0.000 1.083 307 N CA 0.796 53.876 53.050 0.050 0.000 0.703 307 N CB -0.844 37.678 38.487 0.059 0.000 1.005 307 N HN 1.120 nan 8.380 nan 0.000 0.550 308 G N -1.833 106.980 108.800 0.022 0.000 2.184 308 G HA2 -0.308 3.653 3.960 0.000 0.000 0.264 308 G HA3 -0.308 3.653 3.960 0.000 0.000 0.264 308 G C 0.055 174.924 174.900 -0.052 0.000 0.975 308 G CA 0.467 45.563 45.100 -0.007 0.000 0.642 308 G HN 0.480 nan 8.290 nan 0.000 0.536 309 V N 1.372 121.240 119.914 -0.078 0.000 2.427 309 V HA 0.632 4.752 4.120 0.000 0.000 0.286 309 V C 0.599 176.431 176.094 -0.436 0.000 1.034 309 V CA -0.071 62.071 62.300 -0.263 0.000 0.893 309 V CB 1.683 33.339 31.823 -0.279 0.000 0.982 309 V HN 0.252 nan 8.190 nan 0.000 0.452 310 T N 5.624 119.887 114.554 -0.486 0.000 2.829 310 T HA 0.688 5.039 4.350 0.000 0.000 0.282 310 T C -0.811 173.584 174.700 -0.508 0.000 0.990 310 T CA 0.036 61.929 62.100 -0.344 0.000 1.028 310 T CB 0.464 69.207 68.868 -0.208 0.000 0.951 310 T HN 0.345 nan 8.240 nan 0.000 0.460 311 F N 1.808 121.916 119.950 0.264 0.000 2.536 311 F HA 0.460 4.987 4.527 0.000 0.000 0.322 311 F C 0.281 176.313 175.800 0.386 0.000 1.144 311 F CA -1.229 56.965 58.000 0.323 0.000 0.924 311 F CB 1.859 41.139 39.000 0.468 0.000 1.181 311 F HN 0.340 nan 8.300 nan 0.000 0.438 312 Q N 1.493 121.526 119.800 0.388 0.000 2.382 312 Q HA 0.221 4.561 4.340 0.000 0.000 0.229 312 Q C -0.259 175.907 176.000 0.277 0.000 1.006 312 Q CA -0.405 55.565 55.803 0.278 0.000 0.916 312 Q CB 0.775 29.588 28.738 0.125 0.000 1.235 312 Q HN 0.576 nan 8.270 nan 0.000 0.512 313 Q N 3.489 123.383 119.800 0.157 0.000 2.283 313 Q HA 0.087 4.427 4.340 0.000 0.000 0.301 313 Q C -2.151 173.809 176.000 -0.066 0.000 1.063 313 Q CA -0.761 55.069 55.803 0.045 0.000 0.952 313 Q CB 0.423 29.008 28.738 -0.256 0.000 1.166 313 Q HN 0.392 nan 8.270 nan 0.000 0.381 314 P HA -0.112 nan 4.420 nan 0.000 0.267 314 P C -0.927 176.421 177.300 0.080 0.000 1.200 314 P CA 0.281 63.278 63.100 -0.172 0.000 0.772 314 P CB 0.483 31.921 31.700 -0.437 0.000 0.855 315 N N 0.160 118.911 118.700 0.085 0.000 2.454 315 N HA 0.319 5.059 4.740 0.000 0.000 0.254 315 N C -0.171 175.443 175.510 0.173 0.000 1.228 315 N CA -0.064 53.074 53.050 0.147 0.000 0.900 315 N CB 0.299 38.833 38.487 0.078 0.000 1.089 315 N HN 0.495 nan 8.380 nan 0.000 0.449 316 A N 1.748 124.711 122.820 0.238 0.000 2.475 316 A HA 0.448 4.768 4.320 0.000 0.000 0.301 316 A C -1.145 176.541 177.584 0.169 0.000 1.059 316 A CA -0.699 51.426 52.037 0.147 0.000 0.710 316 A CB 1.361 20.352 19.000 -0.013 0.000 1.288 316 A HN 0.664 nan 8.150 nan 0.000 0.408 317 E N 0.508 120.769 120.200 0.101 0.000 2.191 317 E HA 0.527 4.877 4.350 0.000 0.000 0.263 317 E C -1.835 174.812 176.600 0.079 0.000 0.881 317 E CA -0.589 55.867 56.400 0.093 0.000 0.757 317 E CB 2.352 32.075 29.700 0.038 0.000 1.147 317 E HN 0.380 nan 8.360 nan 0.000 0.414 318 L N 3.067 124.360 121.223 0.117 0.000 2.491 318 L HA 0.513 4.853 4.340 0.000 0.000 0.267 318 L C 0.321 177.185 176.870 -0.010 0.000 0.971 318 L CA 0.485 55.313 54.840 -0.020 0.000 0.857 318 L CB 1.119 43.077 42.059 -0.169 0.000 1.226 318 L HN 0.728 nan 8.230 nan 0.000 0.408 319 G N 3.527 112.308 108.800 -0.032 0.000 2.591 319 G HA2 -0.379 3.582 3.960 0.000 0.000 0.298 319 G HA3 -0.379 3.582 3.960 0.000 0.000 0.298 319 G C 0.716 175.626 174.900 0.017 0.000 1.195 319 G CA 0.728 45.815 45.100 -0.021 0.000 0.989 319 G HN 1.490 nan 8.290 nan 0.000 0.551 320 S N -0.660 115.058 115.700 0.029 0.000 2.593 320 S HA 0.356 4.826 4.470 0.000 0.000 0.217 320 S C 0.635 175.274 174.600 0.065 0.000 0.966 320 S CA 0.970 59.191 58.200 0.036 0.000 0.914 320 S CB 0.096 63.313 63.200 0.028 0.000 0.776 320 S HN 1.201 nan 8.310 nan 0.000 0.523 321 Y N 2.192 122.486 120.300 -0.010 0.000 2.310 321 Y HA 0.600 5.150 4.550 0.000 0.000 0.326 321 Y C -0.206 175.720 175.900 0.045 0.000 1.151 321 Y CA -0.584 57.535 58.100 0.032 0.000 1.195 321 Y CB 1.324 39.816 38.460 0.053 0.000 1.210 321 Y HN 0.130 nan 8.280 nan 0.000 0.483 322 S N 3.927 119.104 115.700 -0.871 0.000 2.603 322 S HA 0.790 5.260 4.470 0.000 0.000 0.274 322 S C -0.673 173.501 174.600 -0.710 0.000 1.168 322 S CA 0.268 58.140 58.200 -0.547 0.000 0.963 322 S CB 0.568 63.635 63.200 -0.222 0.000 1.078 322 S HN 1.569 nan 8.310 nan 0.000 0.477 323 G N 3.451 112.054 108.800 -0.329 0.000 2.356 323 G HA2 0.172 4.132 3.960 0.000 0.000 0.288 323 G HA3 0.172 4.132 3.960 0.000 0.000 0.288 323 G C -0.857 174.223 174.900 0.300 0.000 1.302 323 G CA 0.002 45.061 45.100 -0.068 0.000 0.887 323 G HN 1.010 nan 8.290 nan 0.000 0.521 324 N N -0.850 117.977 118.700 0.211 0.000 2.194 324 N HA 0.205 4.945 4.740 0.000 0.000 0.231 324 N C 0.008 175.351 175.510 -0.279 0.000 1.247 324 N CA 0.252 53.352 53.050 0.084 0.000 0.884 324 N CB 1.233 39.723 38.487 0.004 0.000 1.146 324 N HN 0.701 nan 8.380 nan 0.000 0.516 325 E N 1.020 121.202 120.200 -0.030 0.000 2.175 325 E HA 0.212 4.562 4.350 0.000 0.000 0.278 325 E C -1.026 175.532 176.600 -0.070 0.000 0.969 325 E CA -0.811 55.518 56.400 -0.118 0.000 0.796 325 E CB 1.162 30.881 29.700 0.032 0.000 1.104 325 E HN 0.256 nan 8.360 nan 0.000 0.395 326 L N 6.018 127.096 121.223 -0.242 0.000 2.334 326 L HA 0.219 4.559 4.340 0.000 0.000 0.286 326 L C -0.974 175.958 176.870 0.103 0.000 1.108 326 L CA -0.189 54.619 54.840 -0.054 0.000 0.875 326 L CB -0.506 41.478 42.059 -0.125 0.000 1.246 326 L HN 0.567 nan 8.230 nan 0.000 0.439 327 N N 0.604 119.434 118.700 0.217 0.000 2.966 327 N HA 0.285 5.025 4.740 0.000 0.000 0.314 327 N C 0.142 175.785 175.510 0.221 0.000 1.397 327 N CA -0.825 52.354 53.050 0.214 0.000 0.776 327 N CB 0.504 39.124 38.487 0.221 0.000 1.576 327 N HN 0.169 nan 8.380 nan 0.000 0.592 328 D N -0.756 119.764 120.400 0.199 0.000 2.149 328 D HA -0.119 4.521 4.640 0.000 0.000 0.198 328 D C 0.562 176.944 176.300 0.138 0.000 0.990 328 D CA 1.352 55.459 54.000 0.177 0.000 0.839 328 D CB -0.095 40.796 40.800 0.151 0.000 0.948 328 D HN 0.504 nan 8.370 nan 0.000 0.460 329 D N -0.803 119.707 120.400 0.183 0.000 2.144 329 D HA -0.166 4.474 4.640 0.000 0.000 0.200 329 D C 1.758 178.122 176.300 0.106 0.000 0.978 329 D CA 0.645 54.763 54.000 0.198 0.000 0.833 329 D CB -0.347 40.644 40.800 0.318 0.000 0.961 329 D HN 0.305 nan 8.370 nan 0.000 0.470 330 Y N 1.334 121.557 120.300 -0.129 0.000 2.114 330 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 330 Y C 2.352 178.025 175.900 -0.378 0.000 1.143 330 Y CA 1.124 58.813 58.100 -0.685 0.000 1.135 330 Y CB -0.621 37.367 38.460 -0.786 0.000 0.980 330 Y HN -0.017 nan 8.280 nan 0.000 0.499 331 c N -0.081 118.274 118.600 -0.408 0.000 2.425 331 c HA -0.170 4.401 4.570 0.000 0.000 0.277 331 c C 2.627 176.525 174.090 -0.321 0.000 1.280 331 c CA 1.770 57.820 56.329 -0.465 0.000 1.744 331 c CB -1.470 40.913 42.510 -0.211 0.000 1.989 331 c HN 0.660 nan 8.230 nan 0.000 0.491 332 T N 1.105 115.562 114.554 -0.161 0.000 2.777 332 T HA -0.061 4.289 4.350 0.000 0.000 0.266 332 T C 2.142 176.737 174.700 -0.176 0.000 1.040 332 T CA 1.539 63.583 62.100 -0.094 0.000 1.141 332 T CB -0.347 68.512 68.868 -0.014 0.000 0.868 332 T HN 0.638 nan 8.240 nan 0.000 0.444 333 A N 1.333 124.003 122.820 -0.251 0.000 1.930 333 A HA -0.096 4.224 4.320 0.000 0.000 0.217 333 A C 2.195 179.512 177.584 -0.444 0.000 1.175 333 A CA 1.763 53.638 52.037 -0.271 0.000 0.627 333 A CB -0.539 18.340 19.000 -0.202 0.000 0.815 333 A HN 0.613 nan 8.150 nan 0.000 0.443 334 E N 0.089 119.879 120.200 -0.684 0.000 2.051 334 E HA -0.226 4.124 4.350 0.000 0.000 0.192 334 E C 1.856 178.214 176.600 -0.404 0.000 0.991 334 E CA 1.400 57.338 56.400 -0.770 0.000 0.799 334 E CB -0.167 28.994 29.700 -0.899 0.000 0.748 334 E HN 0.737 nan 8.360 nan 0.000 0.449 335 E N 0.113 120.160 120.200 -0.255 0.000 2.110 335 E HA -0.184 4.166 4.350 0.000 0.000 0.193 335 E C 2.057 178.612 176.600 -0.076 0.000 0.988 335 E CA 0.808 57.148 56.400 -0.099 0.000 0.804 335 E CB -0.120 29.554 29.700 -0.044 0.000 0.745 335 E HN 0.356 nan 8.360 nan 0.000 0.458 336 A N 1.563 124.315 122.820 -0.114 0.000 1.902 336 A HA -0.191 4.130 4.320 0.000 0.000 0.217 336 A C 1.991 179.534 177.584 -0.069 0.000 1.181 336 A CA 1.273 53.265 52.037 -0.076 0.000 0.623 336 A CB -0.123 18.829 19.000 -0.079 0.000 0.818 336 A HN 0.053 nan 8.150 nan 0.000 0.443 337 E N -1.037 119.077 120.200 -0.143 0.000 2.102 337 E HA 0.028 4.378 4.350 0.000 0.000 0.190 337 E C 1.604 178.276 176.600 0.120 0.000 0.971 337 E CA 0.730 57.074 56.400 -0.093 0.000 0.821 337 E CB -0.350 29.195 29.700 -0.259 0.000 0.777 337 E HN 0.609 nan 8.360 nan 0.000 0.460 338 F N 0.301 120.207 119.950 -0.074 0.000 2.530 338 F HA 0.355 4.882 4.527 0.000 0.000 0.292 338 F C 1.430 177.207 175.800 -0.037 0.000 1.109 338 F CA 0.709 58.677 58.000 -0.053 0.000 1.450 338 F CB -0.296 38.664 39.000 -0.066 0.000 1.114 338 F HN 0.006 nan 8.300 nan 0.000 0.560 339 G N -0.916 107.969 108.800 0.140 0.000 2.570 339 G HA2 0.477 4.437 3.960 0.000 0.000 0.686 339 G HA3 0.477 4.437 3.960 0.000 0.000 0.686 339 G C -0.256 174.682 174.900 0.063 0.000 1.257 339 G CA -0.352 44.794 45.100 0.077 0.000 0.846 339 G HN 1.099 nan 8.290 nan 0.000 0.627 340 G N -1.652 107.175 108.800 0.045 0.000 2.629 340 G HA2 0.501 4.461 3.960 0.000 0.000 0.686 340 G HA3 0.501 4.461 3.960 0.000 0.000 0.686 340 G C 0.546 175.472 174.900 0.043 0.000 1.232 340 G CA 0.798 45.926 45.100 0.046 0.000 0.803 340 G HN 2.546 nan 8.290 nan 0.000 0.638 341 S N -1.387 114.342 115.700 0.048 0.000 2.820 341 S HA 0.436 4.906 4.470 0.000 0.000 0.265 341 S C 1.821 176.457 174.600 0.060 0.000 1.043 341 S CA 1.262 59.491 58.200 0.048 0.000 1.245 341 S CB 0.687 63.905 63.200 0.029 0.000 1.187 341 S HN 1.828 nan 8.310 nan 0.000 0.673 342 S N 1.621 117.365 115.700 0.073 0.000 2.353 342 S HA -0.117 4.353 4.470 0.000 0.000 0.222 342 S C 1.430 176.088 174.600 0.096 0.000 1.035 342 S CA 1.706 59.952 58.200 0.076 0.000 1.025 342 S CB -0.698 62.554 63.200 0.085 0.000 0.902 342 S HN 0.570 nan 8.310 nan 0.000 0.440 343 F N 2.642 122.580 119.950 -0.020 0.000 2.069 343 F HA -0.153 4.374 4.527 0.000 0.000 0.298 343 F C 2.736 178.528 175.800 -0.012 0.000 1.113 343 F CA 2.277 60.257 58.000 -0.032 0.000 1.214 343 F CB -0.931 38.028 39.000 -0.068 0.000 0.978 343 F HN 0.413 nan 8.300 nan 0.000 0.474 344 S N -0.634 115.093 115.700 0.044 0.000 2.383 344 S HA -0.182 4.288 4.470 0.000 0.000 0.227 344 S C 1.774 176.327 174.600 -0.078 0.000 1.026 344 S CA 1.224 59.393 58.200 -0.051 0.000 0.981 344 S CB -0.798 62.430 63.200 0.047 0.000 0.818 344 S HN 0.441 nan 8.310 nan 0.000 0.472 345 D N 1.831 122.210 120.400 -0.035 0.000 2.182 345 D HA -0.029 4.611 4.640 0.000 0.000 0.201 345 D C 1.345 177.612 176.300 -0.055 0.000 0.986 345 D CA 1.094 55.075 54.000 -0.031 0.000 0.847 345 D CB -0.191 40.604 40.800 -0.008 0.000 0.942 345 D HN 0.324 nan 8.370 nan 0.000 0.467 346 K N -0.660 119.687 120.400 -0.089 0.000 2.458 346 K HA 0.234 4.554 4.320 0.000 0.000 0.194 346 K C 1.058 177.576 176.600 -0.136 0.000 1.024 346 K CA 0.389 56.620 56.287 -0.094 0.000 1.108 346 K CB 0.414 32.871 32.500 -0.071 0.000 0.846 346 K HN 0.169 nan 8.250 nan 0.000 0.518 347 G N -1.139 107.559 108.800 -0.170 0.000 2.184 347 G HA2 -0.166 3.794 3.960 0.000 0.000 0.206 347 G HA3 -0.166 3.794 3.960 0.000 0.000 0.206 347 G C 0.679 175.433 174.900 -0.243 0.000 0.995 347 G CA 0.008 45.016 45.100 -0.154 0.000 0.651 347 G HN 0.643 nan 8.290 nan 0.000 0.511 348 G N -0.119 108.344 108.800 -0.563 0.000 2.578 348 G HA2 -0.226 3.734 3.960 0.000 0.000 0.284 348 G HA3 -0.226 3.734 3.960 0.000 0.000 0.284 348 G C 1.110 175.779 174.900 -0.385 0.000 1.283 348 G CA 0.547 45.128 45.100 -0.864 0.000 0.944 348 G HN 1.194 nan 8.290 nan 0.000 0.558 349 L N 0.389 121.646 121.223 0.057 0.000 2.275 349 L HA -0.025 4.316 4.340 0.000 0.000 0.215 349 L C 3.250 180.237 176.870 0.195 0.000 1.119 349 L CA 1.829 56.832 54.840 0.271 0.000 0.790 349 L CB -0.749 41.505 42.059 0.324 0.000 0.919 349 L HN 0.699 nan 8.230 nan 0.000 0.443 350 T N -1.135 113.476 114.554 0.095 0.000 2.737 350 T HA -0.236 4.114 4.350 0.000 0.000 0.265 350 T C 1.848 176.580 174.700 0.053 0.000 1.038 350 T CA 1.365 63.507 62.100 0.069 0.000 1.144 350 T CB -0.072 68.817 68.868 0.036 0.000 0.866 350 T HN 0.185 nan 8.240 nan 0.000 0.434 351 Q N 0.302 120.118 119.800 0.027 0.000 2.123 351 Q HA 0.037 4.377 4.340 0.000 0.000 0.199 351 Q C 1.772 177.814 176.000 0.070 0.000 0.966 351 Q CA 1.237 57.052 55.803 0.019 0.000 0.845 351 Q CB -0.668 28.057 28.738 -0.022 0.000 0.907 351 Q HN 0.507 nan 8.270 nan 0.000 0.439 352 F N 0.864 120.802 119.950 -0.020 0.000 2.293 352 F HA -0.017 4.510 4.527 0.000 0.000 0.300 352 F C 1.903 177.733 175.800 0.050 0.000 1.086 352 F CA 1.349 59.371 58.000 0.038 0.000 1.375 352 F CB -0.067 39.000 39.000 0.112 0.000 1.045 352 F HN 0.076 nan 8.300 nan 0.000 0.516 353 K N 0.465 120.894 120.400 0.048 0.000 2.280 353 K HA -0.171 4.149 4.320 0.000 0.000 0.202 353 K C 1.859 178.393 176.600 -0.109 0.000 1.047 353 K CA 1.164 57.439 56.287 -0.020 0.000 0.942 353 K CB -0.020 32.517 32.500 0.062 0.000 0.739 353 K HN 0.249 nan 8.250 nan 0.000 0.457 354 K N -0.318 120.018 120.400 -0.107 0.000 2.217 354 K HA -0.059 4.261 4.320 0.000 0.000 0.202 354 K C 2.000 178.496 176.600 -0.172 0.000 1.051 354 K CA 0.969 57.193 56.287 -0.105 0.000 0.952 354 K CB 0.045 32.505 32.500 -0.067 0.000 0.736 354 K HN 0.154 nan 8.250 nan 0.000 0.453 355 A N 1.359 123.999 122.820 -0.301 0.000 1.874 355 A HA -0.119 4.201 4.320 0.000 0.000 0.214 355 A C 2.294 179.647 177.584 -0.384 0.000 1.189 355 A CA 1.876 53.694 52.037 -0.366 0.000 0.615 355 A CB -0.969 17.699 19.000 -0.554 0.000 0.830 355 A HN 0.407 nan 8.150 nan 0.000 0.443 356 T N -2.818 111.442 114.554 -0.490 0.000 2.962 356 T HA -0.041 4.309 4.350 0.000 0.000 0.270 356 T C 1.785 176.352 174.700 -0.221 0.000 1.088 356 T CA 1.629 63.492 62.100 -0.396 0.000 1.127 356 T CB -0.331 68.315 68.868 -0.370 0.000 0.883 356 T HN 0.220 nan 8.240 nan 0.000 0.493 357 S N 0.859 116.462 115.700 -0.161 0.000 2.461 357 S HA 0.316 4.786 4.470 0.000 0.000 0.228 357 S C 1.441 175.993 174.600 -0.080 0.000 1.005 357 S CA 0.340 58.488 58.200 -0.087 0.000 0.942 357 S CB -0.308 62.856 63.200 -0.060 0.000 0.776 357 S HN 0.846 nan 8.310 nan 0.000 0.514 358 G N 0.239 108.972 108.800 -0.110 0.000 2.606 358 G HA2 0.588 4.548 3.960 0.000 0.000 0.262 358 G HA3 0.588 4.548 3.960 0.000 0.000 0.262 358 G C -0.098 174.747 174.900 -0.091 0.000 1.394 358 G CA -0.396 44.652 45.100 -0.086 0.000 1.044 358 G HN 0.358 nan 8.290 nan 0.000 0.553 359 G N -0.934 107.824 108.800 -0.071 0.000 2.367 359 G HA2 0.544 4.504 3.960 0.000 0.000 0.314 359 G HA3 0.544 4.504 3.960 0.000 0.000 0.314 359 G C -0.528 174.337 174.900 -0.059 0.000 1.130 359 G CA -0.500 44.565 45.100 -0.059 0.000 0.864 359 G HN 0.419 nan 8.290 nan 0.000 0.486 360 M N 1.209 120.794 119.600 -0.025 0.000 2.572 360 M HA 0.346 4.826 4.480 0.000 0.000 0.299 360 M C -0.788 175.607 176.300 0.157 0.000 1.205 360 M CA -0.910 54.404 55.300 0.023 0.000 0.876 360 M CB 2.795 35.388 32.600 -0.012 0.000 1.728 360 M HN 0.171 nan 8.290 nan 0.000 0.458 361 V N 2.542 122.469 119.914 0.023 0.000 2.481 361 V HA 0.322 4.443 4.120 0.000 0.000 0.286 361 V C -0.441 175.444 176.094 -0.348 0.000 1.042 361 V CA -0.823 61.411 62.300 -0.110 0.000 0.928 361 V CB 1.573 33.170 31.823 -0.377 0.000 0.986 361 V HN 0.642 nan 8.190 nan 0.000 0.462 362 L N 6.818 127.721 121.223 -0.533 0.000 2.360 362 L HA 0.476 4.816 4.340 0.000 0.000 0.276 362 L C -0.298 176.113 176.870 -0.765 0.000 1.121 362 L CA 0.701 54.845 54.840 -1.160 0.000 0.845 362 L CB 0.990 42.397 42.059 -1.087 0.000 1.143 362 L HN 0.450 nan 8.230 nan 0.000 0.452 363 V N 6.497 125.840 119.914 -0.953 0.000 2.604 363 V HA 0.561 4.681 4.120 0.000 0.000 0.305 363 V C -0.065 175.561 176.094 -0.781 0.000 1.043 363 V CA -0.591 61.233 62.300 -0.794 0.000 0.888 363 V CB 1.752 32.868 31.823 -1.178 0.000 0.995 363 V HN 0.802 nan 8.190 nan 0.000 0.429 364 M N 4.120 123.400 119.600 -0.533 0.000 2.263 364 M HA 0.665 5.146 4.480 0.000 0.000 0.295 364 M C -0.533 175.691 176.300 -0.125 0.000 1.028 364 M CA -0.157 54.915 55.300 -0.380 0.000 0.921 364 M CB 2.373 34.719 32.600 -0.424 0.000 1.601 364 M HN 0.880 nan 8.290 nan 0.000 0.440 365 S N 2.703 118.493 115.700 0.149 0.000 2.671 365 S HA 0.908 5.379 4.470 0.000 0.000 0.277 365 S C -1.806 173.042 174.600 0.413 0.000 1.165 365 S CA -0.922 57.402 58.200 0.207 0.000 0.822 365 S CB 2.328 65.644 63.200 0.193 0.000 1.150 365 S HN 0.648 nan 8.310 nan 0.000 0.479 366 L N 1.940 123.403 121.223 0.400 0.000 2.476 366 L HA 0.845 5.185 4.340 0.000 0.000 0.269 366 L C -1.735 175.487 176.870 0.588 0.000 0.965 366 L CA -0.112 54.980 54.840 0.421 0.000 0.845 366 L CB 1.648 43.889 42.059 0.303 0.000 1.259 366 L HN 0.986 nan 8.230 nan 0.000 0.403 367 W N 3.199 124.661 121.300 0.270 0.000 3.074 367 W HA 0.633 5.293 4.660 0.000 0.000 0.332 367 W C -1.703 174.994 176.519 0.297 0.000 1.253 367 W CA -0.843 56.711 57.345 0.347 0.000 1.180 367 W CB 0.861 30.517 29.460 0.328 0.000 1.445 367 W HN 0.651 nan 8.180 nan 0.000 0.573 368 D N 0.095 120.809 120.400 0.523 0.000 2.350 368 D HA 0.327 4.967 4.640 0.000 0.000 0.238 368 D C -1.264 175.293 176.300 0.428 0.000 0.989 368 D CA -0.495 53.648 54.000 0.238 0.000 0.921 368 D CB 2.026 43.046 40.800 0.367 0.000 1.297 368 D HN 0.173 nan 8.370 nan 0.000 0.490 369 D N 0.206 120.727 120.400 0.202 0.000 2.412 369 D HA 0.139 4.779 4.640 0.000 0.000 0.224 369 D C -0.272 176.200 176.300 0.288 0.000 1.093 369 D CA -0.534 53.712 54.000 0.411 0.000 0.850 369 D CB 0.173 41.157 40.800 0.307 0.000 1.046 369 D HN 0.277 nan 8.370 nan 0.000 0.507 370 Y N 2.504 122.982 120.300 0.297 0.000 2.561 370 Y HA -0.049 4.501 4.550 0.000 0.000 0.291 370 Y C 1.285 177.320 175.900 0.225 0.000 1.141 370 Y CA 0.572 58.799 58.100 0.212 0.000 1.303 370 Y CB -0.219 38.349 38.460 0.181 0.000 1.015 370 Y HN 0.568 nan 8.280 nan 0.000 0.547 371 Y N -0.581 119.882 120.300 0.271 0.000 2.266 371 Y HA 0.322 4.872 4.550 0.000 0.000 0.294 371 Y C 1.790 177.788 175.900 0.163 0.000 1.127 371 Y CA 0.922 59.136 58.100 0.191 0.000 1.140 371 Y CB -0.094 38.466 38.460 0.166 0.000 1.071 371 Y HN -0.148 nan 8.280 nan 0.000 0.525 372 A N -0.269 122.583 122.820 0.052 0.000 2.610 372 A HA 0.268 4.588 4.320 0.000 0.000 0.291 372 A C 0.268 177.833 177.584 -0.032 0.000 1.116 372 A CA 0.109 52.102 52.037 -0.073 0.000 0.963 372 A CB -0.969 17.971 19.000 -0.100 0.000 1.220 372 A HN 0.582 nan 8.150 nan 0.000 0.530 373 N N -1.077 117.617 118.700 -0.010 0.000 2.678 373 N HA -0.304 4.436 4.740 0.000 0.000 0.249 373 N C 0.523 175.924 175.510 -0.181 0.000 1.119 373 N CA 0.579 53.578 53.050 -0.087 0.000 0.718 373 N CB -0.830 37.597 38.487 -0.100 0.000 1.060 373 N HN 0.608 nan 8.380 nan 0.000 0.552 374 M N -1.696 117.796 119.600 -0.180 0.000 2.856 374 M HA -0.240 4.240 4.480 0.000 0.000 0.189 374 M C 0.706 176.543 176.300 -0.772 0.000 0.612 374 M CA 0.789 55.751 55.300 -0.564 0.000 0.673 374 M CB -1.173 31.079 32.600 -0.579 0.000 2.440 374 M HN 0.401 nan 8.290 nan 0.000 0.437 375 L N -0.694 120.240 121.223 -0.482 0.000 2.191 375 L HA -0.171 4.169 4.340 0.000 0.000 0.212 375 L C 2.248 178.855 176.870 -0.438 0.000 1.103 375 L CA 1.912 56.526 54.840 -0.378 0.000 0.769 375 L CB -0.849 41.124 42.059 -0.143 0.000 0.908 375 L HN 0.810 nan 8.230 nan 0.000 0.438 376 W N -0.233 120.752 121.300 -0.525 0.000 2.421 376 W HA -0.141 4.519 4.660 0.000 0.000 0.270 376 W C 1.797 178.215 176.519 -0.168 0.000 1.233 376 W CA 0.343 57.471 57.345 -0.362 0.000 1.226 376 W CB -0.571 28.658 29.460 -0.384 0.000 1.121 376 W HN 0.197 nan 8.180 nan 0.000 0.579 377 L N 2.373 122.893 121.223 -1.171 0.000 2.269 377 L HA 0.076 4.416 4.340 0.000 0.000 0.200 377 L C 1.286 177.809 176.870 -0.577 0.000 1.069 377 L CA 2.433 56.666 54.840 -1.013 0.000 0.804 377 L CB -0.623 40.472 42.059 -1.605 0.000 0.987 377 L HN -0.078 nan 8.230 nan 0.000 0.468 378 D N -2.116 117.949 120.400 -0.560 0.000 2.513 378 D HA 0.245 4.885 4.640 0.000 0.000 0.222 378 D C 0.585 176.673 176.300 -0.353 0.000 1.210 378 D CA 0.128 53.869 54.000 -0.432 0.000 0.825 378 D CB 0.357 40.914 40.800 -0.405 0.000 1.037 378 D HN 0.170 nan 8.370 nan 0.000 0.506 379 S N -1.321 114.211 115.700 -0.279 0.000 3.132 379 S HA 0.622 5.093 4.470 0.000 0.000 0.322 379 S C -1.051 173.498 174.600 -0.084 0.000 1.124 379 S CA -0.583 57.512 58.200 -0.175 0.000 0.906 379 S CB 0.782 63.900 63.200 -0.136 0.000 1.349 379 S HN 0.007 nan 8.310 nan 0.000 0.686 380 T N 1.791 116.333 114.554 -0.020 0.000 2.767 380 T HA 0.583 4.933 4.350 0.000 0.000 0.288 380 T C -1.732 173.035 174.700 0.111 0.000 0.963 380 T CA 0.117 62.231 62.100 0.023 0.000 1.019 380 T CB 0.436 69.307 68.868 0.005 0.000 0.923 380 T HN 0.428 nan 8.240 nan 0.000 0.468 381 Y N 4.089 124.364 120.300 -0.043 0.000 2.441 381 Y HA 0.435 4.985 4.550 0.000 0.000 0.334 381 Y C -2.812 173.081 175.900 -0.010 0.000 1.061 381 Y CA -2.434 55.659 58.100 -0.012 0.000 1.032 381 Y CB 1.718 40.199 38.460 0.034 0.000 1.266 381 Y HN 0.455 nan 8.280 nan 0.000 0.441 382 P HA 0.088 nan 4.420 nan 0.000 0.270 382 P C 0.649 177.809 177.300 -0.233 0.000 1.223 382 P CA 0.341 62.996 63.100 -0.742 0.000 0.785 382 P CB 0.759 32.123 31.700 -0.559 0.000 0.923 383 T N -2.424 112.060 114.554 -0.116 0.000 2.977 383 T HA -0.162 4.188 4.350 0.000 0.000 0.271 383 T C 1.158 175.828 174.700 -0.050 0.000 1.105 383 T CA 1.197 63.277 62.100 -0.032 0.000 1.116 383 T CB -0.892 67.976 68.868 0.000 0.000 0.878 383 T HN 0.482 nan 8.240 nan 0.000 0.509 384 N N 0.800 119.453 118.700 -0.077 0.000 2.467 384 N HA -0.020 4.720 4.740 0.000 0.000 0.184 384 N C 0.164 175.641 175.510 -0.056 0.000 1.106 384 N CA 0.116 53.130 53.050 -0.059 0.000 0.892 384 N CB 0.006 38.456 38.487 -0.062 0.000 0.969 384 N HN 0.372 nan 8.380 nan 0.000 0.454 385 E N 0.979 121.138 120.200 -0.067 0.000 2.312 385 E HA 0.239 4.589 4.350 0.000 0.000 0.259 385 E C 0.445 177.023 176.600 -0.036 0.000 1.122 385 E CA -0.134 56.233 56.400 -0.056 0.000 0.922 385 E CB 1.315 30.971 29.700 -0.073 0.000 1.109 385 E HN 0.382 nan 8.360 nan 0.000 0.442 386 T N -3.511 111.026 114.554 -0.028 0.000 2.773 386 T HA 0.233 4.583 4.350 0.000 0.000 0.278 386 T C 1.084 175.776 174.700 -0.012 0.000 1.011 386 T CA -0.135 61.956 62.100 -0.016 0.000 1.014 386 T CB 0.781 69.642 68.868 -0.011 0.000 1.293 386 T HN 0.289 nan 8.240 nan 0.000 0.554 387 S N 0.177 115.876 115.700 -0.001 0.000 2.500 387 S HA -0.104 4.366 4.470 0.000 0.000 0.239 387 S C 1.977 176.579 174.600 0.003 0.000 0.989 387 S CA 1.076 59.279 58.200 0.006 0.000 0.951 387 S CB -1.099 62.111 63.200 0.016 0.000 0.759 387 S HN 0.968 nan 8.310 nan 0.000 0.523 388 S N 0.459 116.158 115.700 -0.001 0.000 2.489 388 S HA 0.059 4.529 4.470 0.000 0.000 0.228 388 S C 0.693 175.294 174.600 0.002 0.000 0.995 388 S CA 0.058 58.260 58.200 0.003 0.000 0.934 388 S CB -0.775 62.426 63.200 0.001 0.000 0.771 388 S HN 0.406 nan 8.310 nan 0.000 0.522 389 T N 4.905 119.451 114.554 -0.012 0.000 2.749 389 T HA 0.387 4.737 4.350 0.000 0.000 0.295 389 T C -2.746 171.933 174.700 -0.036 0.000 0.936 389 T CA -1.122 60.966 62.100 -0.021 0.000 1.060 389 T CB 1.003 69.847 68.868 -0.041 0.000 0.904 389 T HN 0.148 nan 8.240 nan 0.000 0.500 390 P HA 0.177 nan 4.420 nan 0.000 0.260 390 P C 1.046 178.156 177.300 -0.316 0.000 1.185 390 P CA 0.797 63.924 63.100 0.045 0.000 0.763 390 P CB 0.208 32.053 31.700 0.241 0.000 0.776 391 G N 3.159 111.566 108.800 -0.655 0.000 2.162 391 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 391 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 391 G C 1.148 175.732 174.900 -0.525 0.000 0.976 391 G CA 0.412 44.752 45.100 -1.267 0.000 0.655 391 G HN 0.646 nan 8.290 nan 0.000 0.533 392 A N -0.669 121.990 122.820 -0.269 0.000 1.873 392 A HA 0.427 4.747 4.320 0.000 0.000 0.215 392 A C 1.464 179.013 177.584 -0.059 0.000 1.186 392 A CA 1.774 53.735 52.037 -0.127 0.000 0.616 392 A CB -0.060 18.890 19.000 -0.082 0.000 0.823 392 A HN 1.116 nan 8.150 nan 0.000 0.442 393 V N 0.679 120.571 119.914 -0.035 0.000 2.408 393 V HA 0.257 4.377 4.120 0.000 0.000 0.267 393 V C 0.898 177.025 176.094 0.055 0.000 1.047 393 V CA 0.002 62.320 62.300 0.031 0.000 0.937 393 V CB 0.785 32.671 31.823 0.105 0.000 0.999 393 V HN 0.529 nan 8.190 nan 0.000 0.472 394 R N 2.585 123.067 120.500 -0.029 0.000 2.373 394 R HA 0.490 4.830 4.340 0.000 0.000 0.221 394 R C 0.735 176.811 176.300 -0.373 0.000 0.893 394 R CA 0.508 56.564 56.100 -0.074 0.000 1.049 394 R CB 1.004 31.250 30.300 -0.090 0.000 1.119 394 R HN 0.839 nan 8.270 nan 0.000 0.535 395 G N -1.235 107.200 108.800 -0.608 0.000 2.550 395 G HA2 0.233 4.193 3.960 0.000 0.000 0.293 395 G HA3 0.233 4.193 3.960 0.000 0.000 0.293 395 G C -0.361 174.133 174.900 -0.676 0.000 1.402 395 G CA -0.202 44.248 45.100 -1.084 0.000 0.784 395 G HN -0.044 nan 8.290 nan 0.000 0.482 396 S N -1.600 113.802 115.700 -0.498 0.000 2.593 396 S HA 0.142 4.613 4.470 0.000 0.000 0.217 396 S C 0.877 175.406 174.600 -0.117 0.000 0.966 396 S CA -0.094 58.026 58.200 -0.135 0.000 0.914 396 S CB -0.585 62.634 63.200 0.033 0.000 0.776 396 S HN 0.660 nan 8.310 nan 0.000 0.523 397 c N 2.724 121.216 118.600 -0.181 0.000 2.676 397 c HA 0.526 5.096 4.570 0.000 0.000 0.416 397 c C 1.310 175.335 174.090 -0.110 0.000 1.299 397 c CA -0.481 55.759 56.329 -0.148 0.000 2.048 397 c CB 0.130 42.522 42.510 -0.196 0.000 2.713 397 c HN 0.637 nan 8.230 nan 0.000 0.624 398 S N 1.260 116.909 115.700 -0.085 0.000 2.568 398 S HA 0.057 4.527 4.470 0.000 0.000 0.282 398 S C 1.463 176.024 174.600 -0.064 0.000 1.338 398 S CA 0.228 58.392 58.200 -0.061 0.000 1.045 398 S CB 0.620 63.789 63.200 -0.050 0.000 0.873 398 S HN 0.948 nan 8.310 nan 0.000 0.516 399 T N 0.929 115.458 114.554 -0.042 0.000 3.155 399 T HA -0.052 4.298 4.350 0.000 0.000 0.264 399 T C 1.412 176.093 174.700 -0.032 0.000 1.160 399 T CA 0.937 63.020 62.100 -0.029 0.000 1.075 399 T CB -0.531 68.331 68.868 -0.009 0.000 0.921 399 T HN 0.643 nan 8.240 nan 0.000 0.533 400 S N 0.626 116.302 115.700 -0.041 0.000 2.540 400 S HA 0.251 4.721 4.470 0.000 0.000 0.218 400 S C 0.951 175.517 174.600 -0.056 0.000 0.977 400 S CA -0.286 57.889 58.200 -0.040 0.000 0.918 400 S CB -0.293 62.887 63.200 -0.033 0.000 0.806 400 S HN 0.670 nan 8.310 nan 0.000 0.496 401 S N 0.259 115.914 115.700 -0.074 0.000 2.645 401 S HA 0.651 5.121 4.470 0.000 0.000 0.266 401 S C 1.283 175.816 174.600 -0.113 0.000 1.258 401 S CA 0.100 58.243 58.200 -0.095 0.000 0.990 401 S CB 0.459 63.589 63.200 -0.118 0.000 0.967 401 S HN 1.444 nan 8.310 nan 0.000 0.556 402 G N -0.842 107.883 108.800 -0.124 0.000 2.179 402 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 402 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 402 G C 0.062 174.891 174.900 -0.118 0.000 0.977 402 G CA -0.041 44.975 45.100 -0.140 0.000 0.641 402 G HN 1.204 nan 8.290 nan 0.000 0.533 403 V N 1.625 121.481 119.914 -0.097 0.000 2.493 403 V HA 0.092 4.213 4.120 0.000 0.000 0.292 403 V C 0.145 176.166 176.094 -0.122 0.000 1.016 403 V CA 0.136 62.371 62.300 -0.107 0.000 1.097 403 V CB 1.050 32.830 31.823 -0.072 0.000 0.947 403 V HN 0.144 nan 8.190 nan 0.000 0.479 404 P HA -0.250 nan 4.420 nan 0.000 0.214 404 P C 1.629 178.874 177.300 -0.091 0.000 1.169 404 P CA 2.160 65.097 63.100 -0.271 0.000 0.908 404 P CB 0.133 31.240 31.700 -0.988 0.000 0.791 405 A N -0.611 122.155 122.820 -0.089 0.000 1.940 405 A HA -0.309 4.011 4.320 0.000 0.000 0.219 405 A C 2.390 179.977 177.584 0.005 0.000 1.176 405 A CA 2.150 54.182 52.037 -0.008 0.000 0.631 405 A CB -1.444 17.558 19.000 0.003 0.000 0.814 405 A HN 0.269 nan 8.150 nan 0.000 0.446 406 Q N -0.035 119.761 119.800 -0.006 0.000 2.049 406 Q HA -0.102 4.239 4.340 0.000 0.000 0.198 406 Q C 1.981 178.004 176.000 0.038 0.000 0.971 406 Q CA 2.193 58.000 55.803 0.007 0.000 0.833 406 Q CB -0.322 28.409 28.738 -0.013 0.000 0.896 406 Q HN 0.633 nan 8.270 nan 0.000 0.434 407 V N -1.609 118.342 119.914 0.061 0.000 2.515 407 V HA -0.159 3.961 4.120 0.000 0.000 0.250 407 V C 1.631 177.911 176.094 0.311 0.000 1.058 407 V CA 1.964 64.344 62.300 0.133 0.000 1.064 407 V CB -0.695 31.183 31.823 0.092 0.000 0.675 407 V HN 0.301 nan 8.190 nan 0.000 0.461 408 E N 0.801 121.149 120.200 0.247 0.000 2.204 408 E HA -0.128 4.222 4.350 0.000 0.000 0.194 408 E C 2.355 178.986 176.600 0.052 0.000 0.989 408 E CA 1.333 57.786 56.400 0.088 0.000 0.824 408 E CB -0.101 29.555 29.700 -0.074 0.000 0.756 408 E HN 0.701 nan 8.360 nan 0.000 0.477 409 S N 0.152 115.885 115.700 0.056 0.000 2.406 409 S HA -0.086 4.384 4.470 0.000 0.000 0.224 409 S C 1.852 176.479 174.600 0.045 0.000 1.030 409 S CA 0.762 58.982 58.200 0.034 0.000 0.958 409 S CB 0.135 63.348 63.200 0.021 0.000 0.811 409 S HN 0.170 nan 8.310 nan 0.000 0.489 410 Q N 0.122 119.957 119.800 0.058 0.000 2.302 410 Q HA 0.237 4.577 4.340 0.000 0.000 0.202 410 Q C 0.312 176.349 176.000 0.062 0.000 0.936 410 Q CA 0.692 56.522 55.803 0.045 0.000 0.886 410 Q CB 0.330 29.084 28.738 0.026 0.000 0.986 410 Q HN 0.366 nan 8.270 nan 0.000 0.487 411 S N 1.021 116.791 115.700 0.117 0.000 2.422 411 S HA 0.158 4.628 4.470 0.000 0.000 0.226 411 S C -2.035 172.731 174.600 0.277 0.000 1.242 411 S CA -0.717 57.565 58.200 0.136 0.000 1.231 411 S CB 0.856 64.095 63.200 0.064 0.000 1.067 411 S HN 0.202 nan 8.310 nan 0.000 0.462 412 P HA -0.100 nan 4.420 nan 0.000 0.220 412 P C 0.406 177.822 177.300 0.193 0.000 1.148 412 P CA 1.028 64.235 63.100 0.178 0.000 0.803 412 P CB -0.098 31.638 31.700 0.061 0.000 0.782 413 N N -0.281 118.505 118.700 0.143 0.000 2.398 413 N HA 0.161 4.901 4.740 0.000 0.000 0.188 413 N C 0.702 176.277 175.510 0.109 0.000 1.122 413 N CA -0.469 52.645 53.050 0.107 0.000 0.866 413 N CB -0.049 38.476 38.487 0.062 0.000 0.970 413 N HN 0.139 nan 8.380 nan 0.000 0.462 414 A N 2.105 125.010 122.820 0.142 0.000 2.507 414 A HA 0.216 4.536 4.320 0.000 0.000 0.235 414 A C 0.442 178.075 177.584 0.081 0.000 1.070 414 A CA 0.437 52.501 52.037 0.044 0.000 0.768 414 A CB 0.222 19.155 19.000 -0.110 0.000 1.011 414 A HN 0.391 nan 8.150 nan 0.000 0.502 415 K N -0.784 119.624 120.400 0.014 0.000 2.642 415 K HA 0.662 4.982 4.320 0.000 0.000 0.290 415 K C -1.881 174.703 176.600 -0.028 0.000 1.006 415 K CA -0.851 55.455 56.287 0.032 0.000 0.869 415 K CB 1.488 34.015 32.500 0.046 0.000 1.499 415 K HN 0.859 nan 8.250 nan 0.000 0.403 416 V N 0.525 120.411 119.914 -0.046 0.000 2.876 416 V HA 0.658 4.778 4.120 0.000 0.000 0.312 416 V C -1.594 174.363 176.094 -0.228 0.000 1.085 416 V CA -0.154 62.044 62.300 -0.171 0.000 0.945 416 V CB 2.356 34.036 31.823 -0.237 0.000 1.017 416 V HN 0.914 nan 8.190 nan 0.000 0.428 417 T N 6.895 121.266 114.554 -0.305 0.000 2.890 417 T HA 0.602 4.952 4.350 0.000 0.000 0.295 417 T C -1.107 173.442 174.700 -0.251 0.000 0.993 417 T CA 0.025 62.010 62.100 -0.193 0.000 0.979 417 T CB 0.673 69.506 68.868 -0.057 0.000 0.967 417 T HN 0.395 nan 8.240 nan 0.000 0.441 418 F N 2.524 122.538 119.950 0.108 0.000 2.422 418 F HA 0.735 5.262 4.527 0.000 0.000 0.333 418 F C 0.968 176.839 175.800 0.117 0.000 1.095 418 F CA -0.509 57.570 58.000 0.132 0.000 1.038 418 F CB 1.781 40.824 39.000 0.072 0.000 1.156 418 F HN 0.621 nan 8.300 nan 0.000 0.483 419 S N 1.060 116.961 115.700 0.334 0.000 2.643 419 S HA 0.401 4.872 4.470 0.000 0.000 0.270 419 S C -0.832 173.885 174.600 0.195 0.000 1.166 419 S CA -1.200 57.129 58.200 0.215 0.000 0.815 419 S CB 1.487 64.771 63.200 0.140 0.000 1.139 419 S HN 0.627 nan 8.310 nan 0.000 0.472 420 N N 0.315 119.102 118.700 0.145 0.000 2.705 420 N HA -0.130 4.610 4.740 0.000 0.000 0.255 420 N C -0.749 174.828 175.510 0.111 0.000 1.008 420 N CA 0.822 53.941 53.050 0.115 0.000 0.742 420 N CB -1.284 37.248 38.487 0.075 0.000 0.906 420 N HN 0.713 nan 8.380 nan 0.000 0.541 421 I N 0.751 121.406 120.570 0.142 0.000 2.533 421 I HA -0.001 4.169 4.170 0.000 0.000 0.284 421 I C 0.732 176.901 176.117 0.085 0.000 1.109 421 I CA 0.660 61.987 61.300 0.046 0.000 1.412 421 I CB 0.460 38.520 38.000 0.100 0.000 1.396 421 I HN -0.083 nan 8.210 nan 0.000 0.543 422 K N 6.756 127.104 120.400 -0.087 0.000 2.468 422 K HA 0.548 4.868 4.320 0.000 0.000 0.252 422 K C -1.331 175.329 176.600 0.100 0.000 0.932 422 K CA -0.701 55.639 56.287 0.089 0.000 0.794 422 K CB 2.824 35.351 32.500 0.044 0.000 1.241 422 K HN 0.325 nan 8.250 nan 0.000 0.428 423 F N 0.758 120.825 119.950 0.194 0.000 2.569 423 F HA 0.737 5.264 4.527 0.000 0.000 0.312 423 F C -0.378 175.586 175.800 0.273 0.000 1.109 423 F CA -0.044 58.118 58.000 0.270 0.000 0.919 423 F CB 2.182 41.500 39.000 0.530 0.000 1.211 423 F HN 0.680 nan 8.300 nan 0.000 0.446 424 G N 3.943 112.352 108.800 -0.653 0.000 2.320 424 G HA2 0.379 4.339 3.960 0.000 0.000 0.296 424 G HA3 0.379 4.339 3.960 0.000 0.000 0.296 424 G C -3.434 171.230 174.900 -0.393 0.000 1.306 424 G CA -1.051 43.750 45.100 -0.499 0.000 0.836 424 G HN 0.412 nan 8.290 nan 0.000 0.517 425 P HA 0.223 nan 4.420 nan 0.000 0.266 425 P C 0.415 177.683 177.300 -0.054 0.000 1.193 425 P CA -0.102 62.934 63.100 -0.107 0.000 0.770 425 P CB 0.430 32.097 31.700 -0.055 0.000 0.836 426 I N 1.836 122.401 120.570 -0.009 0.000 2.826 426 I HA -0.071 4.099 4.170 0.000 0.000 0.295 426 I C 1.656 177.789 176.117 0.028 0.000 1.213 426 I CA 1.495 62.812 61.300 0.028 0.000 1.436 426 I CB -0.684 37.343 38.000 0.045 0.000 1.348 426 I HN 0.751 nan 8.210 nan 0.000 0.570 427 G N 3.913 112.744 108.800 0.052 0.000 2.159 427 G HA2 -0.314 3.646 3.960 0.000 0.000 0.256 427 G HA3 -0.314 3.646 3.960 0.000 0.000 0.256 427 G C 0.811 175.731 174.900 0.033 0.000 0.977 427 G CA 0.600 45.729 45.100 0.050 0.000 0.652 427 G HN 0.777 nan 8.290 nan 0.000 0.531 428 S N -0.994 114.719 115.700 0.021 0.000 2.506 428 S HA 0.120 4.590 4.470 0.000 0.000 0.219 428 S C 2.081 176.693 174.600 0.020 0.000 1.031 428 S CA 1.448 59.654 58.200 0.010 0.000 0.911 428 S CB -0.095 63.098 63.200 -0.012 0.000 0.812 428 S HN 1.245 nan 8.310 nan 0.000 0.497 429 T N -1.418 113.153 114.554 0.030 0.000 3.160 429 T HA 0.229 4.579 4.350 0.000 0.000 0.257 429 T C 1.632 176.360 174.700 0.046 0.000 1.147 429 T CA 0.763 62.883 62.100 0.034 0.000 1.064 429 T CB -0.388 68.493 68.868 0.022 0.000 0.949 429 T HN 0.419 nan 8.240 nan 0.000 0.526 430 G N 1.176 110.014 108.800 0.062 0.000 2.880 430 G HA2 0.096 4.056 3.960 0.000 0.000 0.209 430 G HA3 0.096 4.056 3.960 0.000 0.000 0.209 430 G C 0.613 175.534 174.900 0.035 0.000 1.157 430 G CA -0.510 44.629 45.100 0.064 0.000 0.779 430 G HN 0.409 nan 8.290 nan 0.000 0.539 431 N N 1.105 119.821 118.700 0.027 0.000 2.424 431 N HA 0.233 4.973 4.740 0.000 0.000 0.257 431 N C -2.686 172.834 175.510 0.017 0.000 1.250 431 N CA -1.238 51.822 53.050 0.016 0.000 0.946 431 N CB 0.503 38.997 38.487 0.012 0.000 1.175 431 N HN -0.109 nan 8.380 nan 0.000 0.477 432 P HA 0.021 nan 4.420 nan 0.000 0.262 432 P C -0.434 176.873 177.300 0.011 0.000 1.182 432 P CA 0.457 63.564 63.100 0.011 0.000 0.761 432 P CB 0.415 32.118 31.700 0.006 0.000 0.795 433 S N 1.641 117.349 115.700 0.014 0.000 2.576 433 S HA 0.399 4.869 4.470 0.000 0.000 0.276 433 S C 0.969 175.571 174.600 0.003 0.000 1.339 433 S CA -0.142 58.066 58.200 0.014 0.000 1.039 433 S CB 0.524 63.737 63.200 0.022 0.000 0.902 433 S HN 0.590 nan 8.310 nan 0.000 0.516 434 G N 0.000 108.796 108.800 -0.006 0.000 5.446 434 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 434 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 434 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925