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 1zfq_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.342 175.328 0.024 0.000 0.993 4 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 4 H CB 0.000 29.764 29.762 0.004 0.000 1.292 5 W N 1.410 122.804 121.300 0.155 0.000 2.150 5 W HA 0.608 5.292 4.660 0.040 0.000 0.341 5 W C -0.234 176.308 176.519 0.038 0.000 1.276 5 W CA 0.477 57.856 57.345 0.056 0.000 1.238 5 W CB 0.422 29.716 29.460 -0.275 0.000 1.128 5 W HN 0.267 nan 8.180 nan 0.000 0.581 6 G N 1.157 110.145 108.800 0.314 0.000 2.694 6 G HA2 0.360 4.345 3.960 0.041 0.000 0.246 6 G HA3 0.360 4.345 3.960 0.041 0.000 0.246 6 G C -1.737 173.146 174.900 -0.028 0.000 1.205 6 G CA -0.658 44.413 45.100 -0.048 0.000 0.891 6 G HN 0.456 nan 8.290 nan 0.000 0.515 7 Y N 0.810 121.123 120.300 0.021 0.000 2.675 7 Y HA 0.456 5.031 4.550 0.042 0.000 0.248 7 Y C 1.536 177.384 175.900 -0.086 0.000 1.161 7 Y CA -0.203 57.897 58.100 -0.001 0.000 1.203 7 Y CB 1.020 39.469 38.460 -0.018 0.000 1.262 7 Y HN 0.652 nan 8.280 nan 0.000 0.544 8 G N 0.219 109.027 108.800 0.013 0.000 2.588 8 G HA2 0.372 4.357 3.960 0.041 0.000 0.281 8 G HA3 0.372 4.357 3.960 0.041 0.000 0.281 8 G C 1.146 176.023 174.900 -0.038 0.000 1.236 8 G CA 0.254 45.349 45.100 -0.009 0.000 0.969 8 G HN 0.193 nan 8.290 nan 0.000 0.504 9 K N -1.291 119.026 120.400 -0.139 0.000 2.148 9 K HA -0.068 4.277 4.320 0.041 0.000 0.204 9 K C 1.891 178.361 176.600 -0.216 0.000 1.050 9 K CA 1.825 57.963 56.287 -0.249 0.000 0.942 9 K CB -0.739 31.481 32.500 -0.466 0.000 0.724 9 K HN 0.679 nan 8.250 nan 0.000 0.446 10 H N -0.258 118.815 119.070 0.005 0.000 2.575 10 H HA 0.057 4.638 4.556 0.041 0.000 0.267 10 H C 0.459 175.461 175.328 -0.542 0.000 0.966 10 H CA 0.989 56.905 56.048 -0.219 0.000 1.165 10 H CB 0.590 30.263 29.762 -0.149 0.000 1.433 10 H HN 0.739 nan 8.280 nan 0.000 0.544 11 N N -0.267 118.370 118.700 -0.104 0.000 2.217 11 N HA 0.078 4.842 4.740 0.041 0.000 0.239 11 N C 0.748 176.430 175.510 0.286 0.000 1.330 11 N CA 0.018 53.077 53.050 0.015 0.000 0.838 11 N CB -0.026 38.515 38.487 0.090 0.000 1.287 11 N HN 0.049 nan 8.380 nan 0.000 0.498 12 G N 1.108 110.033 108.800 0.208 0.000 2.535 12 G HA2 0.360 4.345 3.960 0.041 0.000 0.282 12 G HA3 0.360 4.345 3.960 0.041 0.000 0.282 12 G C -1.559 172.966 174.900 -0.626 0.000 1.350 12 G CA -1.283 43.784 45.100 -0.055 0.000 1.039 12 G HN -0.092 nan 8.290 nan 0.000 0.509 13 P HA -0.104 nan 4.420 nan 0.000 0.217 13 P C 1.575 178.402 177.300 -0.789 0.000 1.148 13 P CA 0.988 63.054 63.100 -1.723 0.000 0.828 13 P CB 0.246 31.253 31.700 -1.155 0.000 0.783 14 E N -1.603 118.316 120.200 -0.469 0.000 2.333 14 E HA -0.167 4.207 4.350 0.041 0.000 0.198 14 E C 1.579 178.072 176.600 -0.179 0.000 1.007 14 E CA 1.010 57.225 56.400 -0.308 0.000 0.845 14 E CB -0.550 28.933 29.700 -0.362 0.000 0.766 14 E HN 0.552 nan 8.360 nan 0.000 0.507 15 H N -2.363 116.687 119.070 -0.032 0.000 2.654 15 H HA 0.011 4.592 4.556 0.041 0.000 0.264 15 H C 1.390 176.829 175.328 0.185 0.000 0.954 15 H CA 0.005 56.102 56.048 0.082 0.000 1.199 15 H CB 0.096 29.910 29.762 0.088 0.000 1.446 15 H HN 0.206 nan 8.280 nan 0.000 0.516 16 W N 2.057 123.462 121.300 0.176 0.000 2.350 16 W HA -0.141 4.543 4.660 0.041 0.000 0.289 16 W C 2.425 179.041 176.519 0.162 0.000 1.215 16 W CA 1.371 58.818 57.345 0.169 0.000 1.236 16 W CB -1.192 28.297 29.460 0.048 0.000 1.130 16 W HN 0.571 nan 8.180 nan 0.000 0.541 17 H N -0.704 118.547 119.070 0.301 0.000 2.457 17 H HA -0.053 4.528 4.556 0.041 0.000 0.297 17 H C 1.752 177.151 175.328 0.118 0.000 1.092 17 H CA 1.889 58.047 56.048 0.182 0.000 1.309 17 H CB -0.640 29.180 29.762 0.097 0.000 1.382 17 H HN 0.036 nan 8.280 nan 0.000 0.535 18 K N -0.123 119.977 120.400 -0.501 0.000 2.217 18 K HA -0.069 4.276 4.320 0.041 0.000 0.202 18 K C 0.696 177.179 176.600 -0.195 0.000 1.051 18 K CA 1.582 57.654 56.287 -0.358 0.000 0.952 18 K CB 0.218 32.519 32.500 -0.332 0.000 0.736 18 K HN 0.485 nan 8.250 nan 0.000 0.453 19 D N -1.403 118.877 120.400 -0.201 0.000 2.423 19 D HA 0.068 4.733 4.640 0.041 0.000 0.208 19 D C -0.558 175.244 176.300 -0.831 0.000 1.068 19 D CA 0.277 53.985 54.000 -0.487 0.000 0.860 19 D CB 0.515 40.959 40.800 -0.594 0.000 0.992 19 D HN -0.009 nan 8.370 nan 0.000 0.504 20 F N 0.602 120.541 119.950 -0.020 0.000 2.550 20 F HA 0.308 4.861 4.527 0.043 0.000 0.348 20 F C -1.840 173.980 175.800 0.034 0.000 1.219 20 F CA -2.058 55.926 58.000 -0.026 0.000 1.203 20 F CB 1.538 40.475 39.000 -0.105 0.000 1.436 20 F HN -0.183 nan 8.300 nan 0.000 0.541 21 P HA -0.172 nan 4.420 nan 0.000 0.221 21 P C 1.916 179.294 177.300 0.130 0.000 1.145 21 P CA 1.206 64.382 63.100 0.126 0.000 0.795 21 P CB 0.597 32.337 31.700 0.066 0.000 0.775 22 I N -0.577 120.067 120.570 0.124 0.000 2.850 22 I HA -0.184 4.011 4.170 0.041 0.000 0.266 22 I C 1.976 178.160 176.117 0.113 0.000 1.257 22 I CA 0.572 61.932 61.300 0.100 0.000 1.465 22 I CB -0.228 37.822 38.000 0.083 0.000 1.091 22 I HN -0.126 nan 8.210 nan 0.000 0.467 23 A N 0.383 123.298 122.820 0.159 0.000 2.032 23 A HA -0.225 4.119 4.320 0.041 0.000 0.221 23 A C 1.972 179.621 177.584 0.109 0.000 1.165 23 A CA 1.494 53.632 52.037 0.168 0.000 0.645 23 A CB -0.346 18.815 19.000 0.267 0.000 0.807 23 A HN 0.473 nan 8.150 nan 0.000 0.453 24 K N -0.157 120.295 120.400 0.087 0.000 2.576 24 K HA 0.254 4.599 4.320 0.041 0.000 0.209 24 K C 0.859 177.482 176.600 0.038 0.000 1.049 24 K CA 0.051 56.360 56.287 0.037 0.000 1.140 24 K CB 0.535 33.038 32.500 0.005 0.000 0.871 24 K HN 0.405 nan 8.250 nan 0.000 0.479 25 G N 0.628 109.461 108.800 0.054 0.000 2.611 25 G HA2 -0.021 3.964 3.960 0.041 0.000 0.273 25 G HA3 -0.021 3.964 3.960 0.041 0.000 0.273 25 G C 0.483 175.412 174.900 0.048 0.000 1.305 25 G CA -0.337 44.794 45.100 0.052 0.000 1.010 25 G HN 0.124 nan 8.290 nan 0.000 0.509 26 E N -0.715 119.515 120.200 0.051 0.000 2.474 26 E HA 0.011 4.386 4.350 0.041 0.000 0.194 26 E C 1.169 177.813 176.600 0.073 0.000 1.041 26 E CA 0.224 56.655 56.400 0.052 0.000 0.874 26 E CB 0.345 30.072 29.700 0.045 0.000 0.914 26 E HN 0.649 nan 8.360 nan 0.000 0.498 27 R N 0.198 120.752 120.500 0.091 0.000 2.593 27 R HA 0.247 4.612 4.340 0.041 0.000 0.258 27 R C -0.243 176.154 176.300 0.162 0.000 1.410 27 R CA -0.408 55.773 56.100 0.135 0.000 1.537 27 R CB 0.241 30.620 30.300 0.133 0.000 1.362 27 R HN -0.248 nan 8.270 nan 0.000 0.734 28 Q N 0.885 120.767 119.800 0.136 0.000 2.259 28 Q HA 0.419 4.784 4.340 0.041 0.000 0.246 28 Q C -0.458 175.635 176.000 0.155 0.000 0.920 28 Q CA -0.206 55.677 55.803 0.133 0.000 0.895 28 Q CB 2.149 30.941 28.738 0.089 0.000 1.220 28 Q HN 0.376 nan 8.270 nan 0.000 0.439 29 S N 2.159 117.946 115.700 0.146 0.000 2.600 29 S HA 0.650 5.145 4.470 0.041 0.000 0.300 29 S C -2.329 172.240 174.600 -0.052 0.000 1.087 29 S CA -1.148 57.081 58.200 0.047 0.000 0.965 29 S CB 1.981 65.212 63.200 0.053 0.000 1.089 29 S HN 0.445 nan 8.310 nan 0.000 0.496 30 P HA 0.444 nan 4.420 nan 0.000 0.279 30 P C -0.880 176.237 177.300 -0.304 0.000 1.282 30 P CA -0.412 62.325 63.100 -0.605 0.000 0.788 30 P CB 0.500 31.668 31.700 -0.887 0.000 1.139 31 V N -4.186 115.549 119.914 -0.297 0.000 3.102 31 V HA 0.555 4.699 4.120 0.041 0.000 0.312 31 V C -0.667 175.354 176.094 -0.122 0.000 1.135 31 V CA -1.114 61.064 62.300 -0.204 0.000 1.022 31 V CB 1.451 33.063 31.823 -0.351 0.000 1.056 31 V HN 0.404 nan 8.190 nan 0.000 0.436 32 D N 0.930 121.256 120.400 -0.123 0.000 2.350 32 D HA 0.403 5.067 4.640 0.041 0.000 0.249 32 D C -0.329 175.866 176.300 -0.176 0.000 1.119 32 D CA -0.049 53.886 54.000 -0.108 0.000 0.886 32 D CB 0.823 41.567 40.800 -0.094 0.000 1.195 32 D HN 0.634 nan 8.370 nan 0.000 0.437 33 I N 3.241 123.683 120.570 -0.213 0.000 2.287 33 I HA 0.132 4.327 4.170 0.041 0.000 0.290 33 I C -0.056 175.855 176.117 -0.343 0.000 1.069 33 I CA -0.515 60.556 61.300 -0.382 0.000 1.237 33 I CB 0.950 38.564 38.000 -0.642 0.000 1.418 33 I HN 0.395 nan 8.210 nan 0.000 0.481 34 D N 4.342 124.599 120.400 -0.238 0.000 2.374 34 D HA 0.029 4.694 4.640 0.041 0.000 0.240 34 D C 1.610 177.816 176.300 -0.156 0.000 1.229 34 D CA -0.060 53.855 54.000 -0.141 0.000 0.895 34 D CB 0.983 41.746 40.800 -0.061 0.000 1.046 34 D HN 0.660 nan 8.370 nan 0.000 0.498 35 T N 0.715 115.156 114.554 -0.187 0.000 2.833 35 T HA -0.218 4.156 4.350 0.041 0.000 0.269 35 T C 1.430 176.032 174.700 -0.162 0.000 1.054 35 T CA 1.212 63.218 62.100 -0.157 0.000 1.135 35 T CB -0.352 68.443 68.868 -0.120 0.000 0.869 35 T HN 0.515 nan 8.240 nan 0.000 0.466 36 H N 0.505 119.598 119.070 0.038 0.000 2.470 36 H HA 0.151 4.732 4.556 0.042 0.000 0.289 36 H C 2.266 177.608 175.328 0.024 0.000 1.033 36 H CA 1.504 57.575 56.048 0.039 0.000 1.331 36 H CB 0.045 29.821 29.762 0.022 0.000 1.414 36 H HN 0.376 nan 8.280 nan 0.000 0.545 37 T N -0.181 114.427 114.554 0.090 0.000 3.051 37 T HA 0.235 4.610 4.350 0.041 0.000 0.255 37 T C 1.076 175.796 174.700 0.032 0.000 1.085 37 T CA 0.390 62.520 62.100 0.050 0.000 1.109 37 T CB -0.001 68.879 68.868 0.020 0.000 0.921 37 T HN 0.344 nan 8.240 nan 0.000 0.488 38 A N 1.915 124.750 122.820 0.026 0.000 2.462 38 A HA 0.455 4.799 4.320 0.041 0.000 0.243 38 A C 0.252 177.871 177.584 0.059 0.000 1.076 38 A CA -0.094 51.977 52.037 0.057 0.000 0.773 38 A CB 0.224 19.296 19.000 0.119 0.000 1.010 38 A HN 0.279 nan 8.150 nan 0.000 0.493 39 K N 1.726 122.152 120.400 0.043 0.000 2.270 39 K HA 0.335 4.680 4.320 0.041 0.000 0.255 39 K C -1.119 175.473 176.600 -0.013 0.000 0.936 39 K CA -0.671 55.629 56.287 0.021 0.000 0.809 39 K CB 1.015 33.524 32.500 0.016 0.000 1.131 39 K HN 0.688 nan 8.250 nan 0.000 0.427 40 Y N 2.861 123.072 120.300 -0.148 0.000 2.810 40 Y HA -0.063 4.512 4.550 0.041 0.000 0.332 40 Y C -0.380 175.454 175.900 -0.111 0.000 1.243 40 Y CA 0.538 58.522 58.100 -0.193 0.000 1.537 40 Y CB 0.482 38.831 38.460 -0.185 0.000 1.265 40 Y HN 0.520 nan 8.280 nan 0.000 0.572 41 D N 8.718 128.612 120.400 -0.843 0.000 2.461 41 D HA 0.269 4.934 4.640 0.041 0.000 0.240 41 D C -2.128 173.596 176.300 -0.961 0.000 1.094 41 D CA -2.386 51.209 54.000 -0.676 0.000 0.868 41 D CB 1.441 42.056 40.800 -0.308 0.000 1.062 41 D HN 0.385 nan 8.370 nan 0.000 0.530 42 P HA -0.069 nan 4.420 nan 0.000 0.242 42 P C 1.003 178.182 177.300 -0.202 0.000 1.197 42 P CA 0.383 63.195 63.100 -0.480 0.000 0.765 42 P CB 0.215 31.840 31.700 -0.125 0.000 0.936 43 S N -0.824 114.759 115.700 -0.195 0.000 2.496 43 S HA 0.012 4.507 4.470 0.041 0.000 0.224 43 S C 0.958 175.520 174.600 -0.064 0.000 0.996 43 S CA -0.176 57.967 58.200 -0.095 0.000 0.927 43 S CB -1.119 62.035 63.200 -0.077 0.000 0.774 43 S HN 0.043 nan 8.310 nan 0.000 0.524 44 L N 2.300 123.471 121.223 -0.087 0.000 2.499 44 L HA 0.379 4.744 4.340 0.041 0.000 0.273 44 L C 0.894 177.775 176.870 0.017 0.000 1.195 44 L CA -0.113 54.722 54.840 -0.008 0.000 0.882 44 L CB 0.072 42.140 42.059 0.015 0.000 1.133 44 L HN 0.362 nan 8.230 nan 0.000 0.483 45 K N 4.751 125.171 120.400 0.033 0.000 2.090 45 K HA 0.519 4.864 4.320 0.041 0.000 0.250 45 K C -2.478 174.155 176.600 0.054 0.000 1.004 45 K CA -1.643 54.661 56.287 0.029 0.000 0.919 45 K CB -0.449 32.057 32.500 0.010 0.000 1.045 45 K HN 0.384 nan 8.250 nan 0.000 0.471 46 P HA 0.110 nan 4.420 nan 0.000 0.266 46 P C -0.571 176.743 177.300 0.023 0.000 1.195 46 P CA -0.482 62.646 63.100 0.047 0.000 0.768 46 P CB 0.401 32.113 31.700 0.020 0.000 0.838 47 L N 2.774 124.021 121.223 0.039 0.000 2.349 47 L HA 0.415 4.780 4.340 0.041 0.000 0.275 47 L C 0.136 176.950 176.870 -0.093 0.000 1.115 47 L CA 0.527 55.331 54.840 -0.060 0.000 0.820 47 L CB 0.740 42.741 42.059 -0.096 0.000 1.135 47 L HN 0.259 nan 8.230 nan 0.000 0.445 48 S N 4.240 119.854 115.700 -0.144 0.000 2.733 48 S HA 0.553 5.048 4.470 0.041 0.000 0.307 48 S C -1.110 173.352 174.600 -0.230 0.000 1.127 48 S CA -0.684 57.425 58.200 -0.151 0.000 1.097 48 S CB 0.675 63.808 63.200 -0.111 0.000 1.003 48 S HN 0.392 nan 8.310 nan 0.000 0.477 49 V N 5.061 124.803 119.914 -0.287 0.000 2.348 49 V HA 0.441 4.586 4.120 0.041 0.000 0.270 49 V C 0.043 175.873 176.094 -0.439 0.000 1.037 49 V CA -0.405 61.599 62.300 -0.494 0.000 0.872 49 V CB 1.116 32.592 31.823 -0.579 0.000 1.002 49 V HN 0.874 nan 8.190 nan 0.000 0.464 50 S N 5.044 120.529 115.700 -0.359 0.000 2.269 50 S HA 0.425 4.919 4.470 0.041 0.000 0.194 50 S C -0.212 174.418 174.600 0.050 0.000 1.547 50 S CA -0.362 57.757 58.200 -0.135 0.000 1.186 50 S CB 0.105 63.265 63.200 -0.067 0.000 1.069 50 S HN 0.662 nan 8.310 nan 0.000 0.473 51 Y N 0.601 120.883 120.300 -0.030 0.000 2.507 51 Y HA 0.177 4.755 4.550 0.047 0.000 0.254 51 Y C 1.664 177.561 175.900 -0.004 0.000 1.171 51 Y CA -1.400 56.686 58.100 -0.024 0.000 1.238 51 Y CB -0.359 38.082 38.460 -0.031 0.000 1.148 51 Y HN 0.467 nan 8.280 nan 0.000 0.525 52 D N 0.149 120.628 120.400 0.130 0.000 2.182 52 D HA -0.159 4.506 4.640 0.041 0.000 0.201 52 D C 1.316 177.661 176.300 0.075 0.000 0.986 52 D CA 1.423 55.470 54.000 0.078 0.000 0.847 52 D CB 0.321 41.146 40.800 0.041 0.000 0.942 52 D HN 0.217 nan 8.370 nan 0.000 0.467 53 Q N -0.120 119.728 119.800 0.081 0.000 2.201 53 Q HA 0.312 4.677 4.340 0.041 0.000 0.217 53 Q C -0.155 175.903 176.000 0.097 0.000 0.860 53 Q CA -0.241 55.606 55.803 0.073 0.000 0.984 53 Q CB 0.955 29.728 28.738 0.057 0.000 1.095 53 Q HN 0.248 nan 8.270 nan 0.000 0.477 54 A N 1.205 124.094 122.820 0.116 0.000 2.540 54 A HA 0.163 4.508 4.320 0.041 0.000 0.239 54 A C 0.158 177.884 177.584 0.237 0.000 1.061 54 A CA 0.578 52.714 52.037 0.164 0.000 0.758 54 A CB 0.245 19.311 19.000 0.111 0.000 0.991 54 A HN 0.101 nan 8.150 nan 0.000 0.502 55 T N 2.690 117.430 114.554 0.311 0.000 2.977 55 T HA 0.424 4.798 4.350 0.041 0.000 0.346 55 T C 0.287 175.076 174.700 0.149 0.000 1.140 55 T CA 0.003 62.224 62.100 0.201 0.000 1.040 55 T CB 0.253 69.196 68.868 0.126 0.000 1.046 55 T HN 0.939 nan 8.240 nan 0.000 0.494 56 S N 3.065 118.736 115.700 -0.049 0.000 2.592 56 S HA 0.533 5.028 4.470 0.041 0.000 0.271 56 S C 0.811 175.267 174.600 -0.239 0.000 1.326 56 S CA -0.781 57.103 58.200 -0.528 0.000 1.024 56 S CB 0.928 63.831 63.200 -0.495 0.000 0.921 56 S HN 0.579 nan 8.310 nan 0.000 0.527 57 L N 0.216 121.299 121.223 -0.234 0.000 2.713 57 L HA 0.488 4.853 4.340 0.041 0.000 0.223 57 L C 1.052 177.896 176.870 -0.043 0.000 1.040 57 L CA -0.028 54.755 54.840 -0.095 0.000 0.894 57 L CB 0.293 42.313 42.059 -0.065 0.000 1.361 57 L HN 0.738 nan 8.230 nan 0.000 0.490 58 R N 0.003 120.469 120.500 -0.057 0.000 2.692 58 R HA 0.535 4.900 4.340 0.041 0.000 0.269 58 R C -2.070 174.177 176.300 -0.088 0.000 1.030 58 R CA -0.553 55.531 56.100 -0.026 0.000 0.882 58 R CB 2.787 33.058 30.300 -0.048 0.000 1.250 58 R HN -0.011 nan 8.270 nan 0.000 0.465 59 I N 3.665 124.156 120.570 -0.130 0.000 2.509 59 I HA 0.471 4.666 4.170 0.041 0.000 0.293 59 I C -1.763 174.262 176.117 -0.153 0.000 1.020 59 I CA -1.124 60.021 61.300 -0.258 0.000 1.088 59 I CB 1.737 39.389 38.000 -0.581 0.000 1.267 59 I HN 0.575 nan 8.210 nan 0.000 0.430 60 L N 8.079 129.247 121.223 -0.091 0.000 2.409 60 L HA 0.518 4.883 4.340 0.041 0.000 0.272 60 L C -1.060 175.818 176.870 0.012 0.000 0.980 60 L CA -0.280 54.532 54.840 -0.046 0.000 0.826 60 L CB 1.598 43.633 42.059 -0.040 0.000 1.268 60 L HN 0.599 nan 8.230 nan 0.000 0.407 61 N N 2.896 121.597 118.700 0.003 0.000 2.406 61 N HA 0.122 4.887 4.740 0.041 0.000 0.251 61 N C -0.068 175.446 175.510 0.006 0.000 1.069 61 N CA -0.100 52.973 53.050 0.040 0.000 0.947 61 N CB 0.656 39.150 38.487 0.013 0.000 1.111 61 N HN 0.775 nan 8.380 nan 0.000 0.497 62 N N 2.986 121.696 118.700 0.015 0.000 2.230 62 N HA 0.166 4.930 4.740 0.041 0.000 0.202 62 N C 1.052 176.464 175.510 -0.163 0.000 1.119 62 N CA 0.276 53.309 53.050 -0.028 0.000 0.851 62 N CB 0.158 38.665 38.487 0.033 0.000 0.990 62 N HN 0.626 nan 8.380 nan 0.000 0.497 63 G N -0.247 108.466 108.800 -0.145 0.000 2.217 63 G HA2 -0.312 3.673 3.960 0.041 0.000 0.246 63 G HA3 -0.312 3.673 3.960 0.041 0.000 0.246 63 G C 0.684 175.411 174.900 -0.289 0.000 0.990 63 G CA 0.586 45.518 45.100 -0.279 0.000 0.627 63 G HN 0.542 nan 8.290 nan 0.000 0.522 64 H N -0.550 118.621 119.070 0.168 0.000 2.735 64 H HA 0.660 5.240 4.556 0.041 0.000 0.250 64 H C 1.332 176.791 175.328 0.218 0.000 0.948 64 H CA 1.358 57.576 56.048 0.283 0.000 1.137 64 H CB 0.733 30.625 29.762 0.217 0.000 1.440 64 H HN 1.078 nan 8.280 nan 0.000 0.444 65 A N 0.813 123.754 122.820 0.202 0.000 2.594 65 A HA 0.508 4.852 4.320 0.041 0.000 0.307 65 A C -1.771 175.911 177.584 0.163 0.000 1.203 65 A CA -0.677 51.422 52.037 0.104 0.000 0.644 65 A CB 0.394 19.369 19.000 -0.041 0.000 1.349 65 A HN 0.100 nan 8.150 nan 0.000 0.510 66 F N 0.066 120.109 119.950 0.155 0.000 2.495 66 F HA 0.816 5.371 4.527 0.046 0.000 0.327 66 F C -0.712 175.096 175.800 0.013 0.000 1.103 66 F CA -1.297 56.712 58.000 0.016 0.000 0.949 66 F CB 1.251 40.195 39.000 -0.094 0.000 1.142 66 F HN 0.253 nan 8.300 nan 0.000 0.457 67 N N 2.382 121.121 118.700 0.066 0.000 2.408 67 N HA 0.402 5.167 4.740 0.041 0.000 0.280 67 N C -1.175 174.241 175.510 -0.157 0.000 1.002 67 N CA -0.620 52.402 53.050 -0.046 0.000 0.907 67 N CB 2.320 40.782 38.487 -0.043 0.000 1.161 67 N HN 0.543 nan 8.380 nan 0.000 0.488 68 V N 2.535 122.196 119.914 -0.421 0.000 2.408 68 V HA 0.164 4.309 4.120 0.041 0.000 0.267 68 V C 0.432 176.274 176.094 -0.421 0.000 1.047 68 V CA -0.399 61.536 62.300 -0.609 0.000 0.937 68 V CB 0.244 31.364 31.823 -1.172 0.000 0.999 68 V HN 0.522 nan 8.190 nan 0.000 0.472 69 E N 4.264 124.278 120.200 -0.310 0.000 2.231 69 E HA 0.601 4.976 4.350 0.041 0.000 0.277 69 E C -1.275 175.138 176.600 -0.311 0.000 0.999 69 E CA -0.390 55.918 56.400 -0.153 0.000 0.827 69 E CB 1.728 31.371 29.700 -0.096 0.000 1.101 69 E HN 0.495 nan 8.360 nan 0.000 0.393 70 F N 0.631 120.578 119.950 -0.005 0.000 2.538 70 F HA 0.162 4.718 4.527 0.049 0.000 0.325 70 F C 0.277 176.104 175.800 0.046 0.000 1.066 70 F CA -1.118 56.898 58.000 0.028 0.000 0.946 70 F CB 1.292 40.303 39.000 0.018 0.000 1.199 70 F HN 0.321 nan 8.300 nan 0.000 0.473 71 D N 1.714 122.240 120.400 0.210 0.000 2.342 71 D HA 0.050 4.715 4.640 0.041 0.000 0.260 71 D C 0.006 176.425 176.300 0.199 0.000 1.278 71 D CA -0.027 54.072 54.000 0.165 0.000 0.910 71 D CB 0.273 41.144 40.800 0.118 0.000 1.079 71 D HN 0.496 nan 8.370 nan 0.000 0.496 72 D N 1.097 121.631 120.400 0.223 0.000 2.525 72 D HA -0.045 4.619 4.640 0.041 0.000 0.229 72 D C 0.808 177.280 176.300 0.286 0.000 1.202 72 D CA -0.196 53.964 54.000 0.268 0.000 0.828 72 D CB -0.371 40.702 40.800 0.455 0.000 1.008 72 D HN 0.205 nan 8.370 nan 0.000 0.493 73 S N -1.172 114.645 115.700 0.194 0.000 2.603 73 S HA 0.059 4.554 4.470 0.041 0.000 0.220 73 S C 0.638 175.319 174.600 0.135 0.000 0.967 73 S CA -0.080 58.222 58.200 0.170 0.000 0.920 73 S CB -0.029 63.242 63.200 0.117 0.000 0.773 73 S HN 0.278 nan 8.310 nan 0.000 0.529 74 Q N -0.149 119.716 119.800 0.109 0.000 2.511 74 Q HA 0.304 4.669 4.340 0.041 0.000 0.289 74 Q C -1.854 174.162 176.000 0.028 0.000 1.021 74 Q CA -0.877 54.965 55.803 0.064 0.000 0.785 74 Q CB 1.157 29.928 28.738 0.056 0.000 1.472 74 Q HN 0.054 nan 8.270 nan 0.000 0.411 75 D N 1.590 121.988 120.400 -0.003 0.000 2.671 75 D HA 0.072 4.737 4.640 0.041 0.000 0.228 75 D C 0.272 176.572 176.300 0.000 0.000 1.102 75 D CA 0.493 54.473 54.000 -0.033 0.000 1.044 75 D CB 0.348 41.120 40.800 -0.046 0.000 1.113 75 D HN 0.279 nan 8.370 nan 0.000 0.480 76 K N 0.085 120.499 120.400 0.023 0.000 2.211 76 K HA 0.179 4.523 4.320 0.041 0.000 0.201 76 K C 0.545 177.182 176.600 0.062 0.000 1.052 76 K CA 0.373 56.690 56.287 0.049 0.000 0.973 76 K CB 0.679 33.224 32.500 0.074 0.000 0.766 76 K HN 0.139 nan 8.250 nan 0.000 0.466 77 A N 1.373 124.225 122.820 0.053 0.000 2.499 77 A HA 0.466 4.811 4.320 0.041 0.000 0.280 77 A C -0.773 176.906 177.584 0.159 0.000 1.135 77 A CA -0.739 51.369 52.037 0.118 0.000 0.744 77 A CB 0.780 19.730 19.000 -0.085 0.000 1.213 77 A HN -0.011 nan 8.150 nan 0.000 0.434 78 V N 0.275 120.299 119.914 0.183 0.000 3.102 78 V HA 0.929 5.074 4.120 0.041 0.000 0.312 78 V C -1.120 174.990 176.094 0.027 0.000 1.135 78 V CA -1.048 61.315 62.300 0.105 0.000 1.022 78 V CB 1.792 33.612 31.823 -0.006 0.000 1.056 78 V HN 0.983 nan 8.190 nan 0.000 0.436 79 L N 2.384 123.556 121.223 -0.085 0.000 2.346 79 L HA 0.833 5.198 4.340 0.041 0.000 0.276 79 L C -0.272 176.492 176.870 -0.176 0.000 1.006 79 L CA 0.092 54.765 54.840 -0.278 0.000 0.817 79 L CB 1.433 43.087 42.059 -0.674 0.000 1.272 79 L HN 0.974 nan 8.230 nan 0.000 0.421 80 K N 2.794 123.088 120.400 -0.177 0.000 2.499 80 K HA 0.856 5.201 4.320 0.041 0.000 0.277 80 K C -0.412 176.107 176.600 -0.135 0.000 1.025 80 K CA -0.651 55.571 56.287 -0.108 0.000 0.900 80 K CB 1.723 34.183 32.500 -0.068 0.000 1.494 80 K HN 0.899 nan 8.250 nan 0.000 0.442 81 G N -0.025 108.721 108.800 -0.090 0.000 2.642 81 G HA2 0.104 4.088 3.960 0.041 0.000 0.231 81 G HA3 0.104 4.088 3.960 0.041 0.000 0.231 81 G C 0.487 175.326 174.900 -0.102 0.000 1.338 81 G CA 0.032 45.087 45.100 -0.076 0.000 0.883 81 G HN 1.333 nan 8.290 nan 0.000 0.570 82 G N -0.714 108.061 108.800 -0.041 0.000 2.611 82 G HA2 -0.078 3.907 3.960 0.041 0.000 0.301 82 G HA3 -0.078 3.907 3.960 0.041 0.000 0.301 82 G C -0.301 174.605 174.900 0.010 0.000 1.233 82 G CA 1.778 46.887 45.100 0.015 0.000 0.993 82 G HN 1.591 nan 8.290 nan 0.000 0.553 83 P HA 0.245 nan 4.420 nan 0.000 0.255 83 P C 0.659 177.928 177.300 -0.051 0.000 1.248 83 P CA 0.306 63.399 63.100 -0.012 0.000 0.807 83 P CB 0.022 31.723 31.700 0.002 0.000 1.150 84 L N 0.720 121.883 121.223 -0.101 0.000 2.326 84 L HA 0.336 4.701 4.340 0.041 0.000 0.278 84 L C 0.531 177.415 176.870 0.024 0.000 1.092 84 L CA -0.526 54.267 54.840 -0.079 0.000 0.810 84 L CB 0.299 42.230 42.059 -0.212 0.000 1.153 84 L HN -0.203 nan 8.230 nan 0.000 0.439 85 D N 2.315 122.771 120.400 0.094 0.000 2.359 85 D HA 0.540 5.204 4.640 0.041 0.000 0.230 85 D C 0.408 176.767 176.300 0.098 0.000 1.118 85 D CA 0.891 54.935 54.000 0.073 0.000 0.844 85 D CB 1.064 41.897 40.800 0.055 0.000 1.059 85 D HN 0.727 nan 8.370 nan 0.000 0.493 86 G N 2.901 111.724 108.800 0.039 0.000 2.545 86 G HA2 -0.124 3.861 3.960 0.041 0.000 0.216 86 G HA3 -0.124 3.861 3.960 0.041 0.000 0.216 86 G C -0.550 174.361 174.900 0.019 0.000 1.314 86 G CA -0.234 44.854 45.100 -0.020 0.000 0.906 86 G HN 0.615 nan 8.290 nan 0.000 0.563 87 T N 0.758 115.258 114.554 -0.091 0.000 2.792 87 T HA 0.627 5.002 4.350 0.041 0.000 0.280 87 T C -1.305 173.281 174.700 -0.190 0.000 0.990 87 T CA -0.061 61.995 62.100 -0.074 0.000 0.960 87 T CB 1.279 70.075 68.868 -0.120 0.000 0.939 87 T HN 0.516 nan 8.240 nan 0.000 0.439 88 Y N 1.752 121.942 120.300 -0.183 0.000 2.328 88 Y HA 0.512 5.086 4.550 0.040 0.000 0.336 88 Y C 0.549 176.331 175.900 -0.197 0.000 0.960 88 Y CA -1.113 56.873 58.100 -0.191 0.000 1.134 88 Y CB 1.307 39.680 38.460 -0.146 0.000 1.166 88 Y HN 0.415 nan 8.280 nan 0.000 0.464 89 R N 3.096 123.400 120.500 -0.327 0.000 2.297 89 R HA 0.427 4.792 4.340 0.041 0.000 0.308 89 R C -0.970 175.215 176.300 -0.190 0.000 1.029 89 R CA -0.961 54.909 56.100 -0.383 0.000 0.929 89 R CB 0.634 30.392 30.300 -0.903 0.000 1.046 89 R HN 0.697 nan 8.270 nan 0.000 0.461 90 L N 5.759 126.953 121.223 -0.048 0.000 2.462 90 L HA 0.093 4.458 4.340 0.041 0.000 0.272 90 L C 0.435 177.236 176.870 -0.114 0.000 1.166 90 L CA 0.869 55.549 54.840 -0.267 0.000 0.880 90 L CB 0.720 42.483 42.059 -0.492 0.000 1.142 90 L HN 0.867 nan 8.230 nan 0.000 0.473 91 I N 2.459 123.033 120.570 0.006 0.000 3.883 91 I HA 0.183 4.378 4.170 0.041 0.000 0.305 91 I C -0.323 175.918 176.117 0.207 0.000 1.247 91 I CA 0.015 61.438 61.300 0.205 0.000 1.350 91 I CB 0.281 38.482 38.000 0.334 0.000 1.194 91 I HN 0.886 nan 8.210 nan 0.000 0.441 92 Q N 0.406 120.292 119.800 0.143 0.000 2.633 92 Q HA 0.398 4.763 4.340 0.041 0.000 0.289 92 Q C -1.257 174.860 176.000 0.195 0.000 0.940 92 Q CA -0.831 55.096 55.803 0.207 0.000 0.785 92 Q CB 1.328 30.121 28.738 0.093 0.000 1.467 92 Q HN 0.155 nan 8.270 nan 0.000 0.401 93 F N -1.471 118.590 119.950 0.186 0.000 2.620 93 F HA 0.932 5.465 4.527 0.010 0.000 0.320 93 F C -0.612 175.178 175.800 -0.017 0.000 1.069 93 F CA -0.662 57.340 58.000 0.003 0.000 0.953 93 F CB 1.889 40.843 39.000 -0.077 0.000 1.322 93 F HN 0.887 nan 8.300 nan 0.000 0.479 94 H N -1.121 117.987 119.070 0.064 0.000 2.918 94 H HA 0.612 5.192 4.556 0.039 0.000 0.303 94 H C -2.330 172.784 175.328 -0.356 0.000 1.380 94 H CA -1.178 54.758 56.048 -0.187 0.000 1.134 94 H CB 1.579 31.246 29.762 -0.158 0.000 1.842 94 H HN 0.658 nan 8.280 nan 0.000 0.533 95 F N -0.221 119.637 119.950 -0.153 0.000 2.611 95 F HA 0.498 5.041 4.527 0.026 0.000 0.324 95 F C 0.147 175.950 175.800 0.005 0.000 1.061 95 F CA -0.694 57.313 58.000 0.012 0.000 0.954 95 F CB 1.820 40.938 39.000 0.198 0.000 1.301 95 F HN 0.420 nan 8.300 nan 0.000 0.482 96 H N -0.076 119.323 119.070 0.548 0.000 2.600 96 H HA 0.411 4.993 4.556 0.044 0.000 0.357 96 H C -1.455 174.211 175.328 0.563 0.000 1.106 96 H CA -0.927 55.343 56.048 0.371 0.000 1.193 96 H CB 2.149 32.077 29.762 0.278 0.000 1.594 96 H HN 0.825 nan 8.280 nan 0.000 0.526 97 W N 1.193 122.732 121.300 0.399 0.000 3.018 97 W HA 0.670 5.361 4.660 0.053 0.000 0.352 97 W C -0.842 175.875 176.519 0.330 0.000 1.230 97 W CA -1.362 56.177 57.345 0.324 0.000 1.162 97 W CB 0.531 30.202 29.460 0.352 0.000 1.483 97 W HN 0.705 nan 8.180 nan 0.000 0.584 98 G N -0.212 108.852 108.800 0.441 0.000 2.601 98 G HA2 0.420 4.405 3.960 0.041 0.000 0.317 98 G HA3 0.420 4.405 3.960 0.041 0.000 0.317 98 G C 0.346 175.459 174.900 0.355 0.000 1.246 98 G CA -0.398 44.915 45.100 0.354 0.000 1.012 98 G HN 0.926 nan 8.290 nan 0.000 0.494 99 S N -1.361 114.510 115.700 0.284 0.000 2.461 99 S HA 0.211 4.706 4.470 0.041 0.000 0.228 99 S C 0.709 175.411 174.600 0.171 0.000 1.005 99 S CA 0.287 58.620 58.200 0.221 0.000 0.942 99 S CB -0.322 62.989 63.200 0.186 0.000 0.776 99 S HN 0.316 nan 8.310 nan 0.000 0.514 100 L N 0.636 121.952 121.223 0.154 0.000 2.376 100 L HA 0.491 4.856 4.340 0.041 0.000 0.258 100 L C -0.114 176.805 176.870 0.081 0.000 1.013 100 L CA -0.888 54.013 54.840 0.101 0.000 0.822 100 L CB 1.610 43.719 42.059 0.082 0.000 1.388 100 L HN -0.199 nan 8.230 nan 0.000 0.413 101 D N 1.264 121.692 120.400 0.048 0.000 2.310 101 D HA -0.074 4.591 4.640 0.041 0.000 0.212 101 D C 1.725 178.028 176.300 0.004 0.000 0.965 101 D CA 1.163 55.181 54.000 0.031 0.000 0.879 101 D CB 0.118 40.925 40.800 0.012 0.000 0.921 101 D HN 0.811 nan 8.370 nan 0.000 0.510 102 G N -0.049 108.747 108.800 -0.007 0.000 2.956 102 G HA2 -0.018 3.966 3.960 0.041 0.000 0.207 102 G HA3 -0.018 3.966 3.960 0.041 0.000 0.207 102 G C 0.431 175.278 174.900 -0.088 0.000 1.162 102 G CA 0.014 45.086 45.100 -0.047 0.000 0.796 102 G HN 0.354 nan 8.290 nan 0.000 0.527 103 Q N -3.517 116.230 119.800 -0.088 0.000 2.575 103 Q HA 0.594 4.959 4.340 0.041 0.000 0.290 103 Q C 0.082 175.925 176.000 -0.261 0.000 0.963 103 Q CA -0.544 55.106 55.803 -0.256 0.000 0.783 103 Q CB 1.423 30.039 28.738 -0.204 0.000 1.467 103 Q HN 0.385 nan 8.270 nan 0.000 0.402 104 G N 0.437 108.828 108.800 -0.681 0.000 3.110 104 G HA2 -0.166 3.818 3.960 0.041 0.000 0.205 104 G HA3 -0.166 3.818 3.960 0.041 0.000 0.205 104 G C 0.097 174.833 174.900 -0.274 0.000 1.019 104 G CA 0.084 44.927 45.100 -0.429 0.000 0.826 104 G HN 1.109 nan 8.290 nan 0.000 0.481 105 S N 0.404 115.997 115.700 -0.177 0.000 2.593 105 S HA 0.599 5.094 4.470 0.041 0.000 0.269 105 S C 0.849 175.458 174.600 0.016 0.000 1.334 105 S CA 0.594 58.858 58.200 0.106 0.000 1.015 105 S CB 2.056 65.471 63.200 0.358 0.000 0.912 105 S HN 0.352 nan 8.310 nan 0.000 0.541 106 E N 0.693 121.000 120.200 0.179 0.000 2.057 106 E HA 0.037 4.412 4.350 0.041 0.000 0.191 106 E C -0.084 176.506 176.600 -0.015 0.000 0.959 106 E CA 0.406 56.862 56.400 0.094 0.000 0.828 106 E CB -0.279 29.417 29.700 -0.006 0.000 0.800 106 E HN 0.779 nan 8.360 nan 0.000 0.460 107 H N 0.807 119.988 119.070 0.186 0.000 2.771 107 H HA 0.086 4.666 4.556 0.040 0.000 0.364 107 H C 0.139 175.612 175.328 0.241 0.000 1.133 107 H CA 0.619 56.785 56.048 0.197 0.000 1.423 107 H CB 0.713 30.639 29.762 0.273 0.000 1.425 107 H HN 0.068 nan 8.280 nan 0.000 0.606 108 T N -1.165 113.502 114.554 0.188 0.000 2.916 108 T HA 0.614 4.989 4.350 0.041 0.000 0.292 108 T C -0.836 173.837 174.700 -0.045 0.000 1.055 108 T CA -1.044 61.068 62.100 0.019 0.000 1.009 108 T CB 1.280 70.116 68.868 -0.052 0.000 1.118 108 T HN 0.279 nan 8.240 nan 0.000 0.497 109 V N 2.375 122.207 119.914 -0.136 0.000 2.376 109 V HA 0.347 4.492 4.120 0.041 0.000 0.287 109 V C -0.522 175.487 176.094 -0.141 0.000 1.015 109 V CA -0.663 61.535 62.300 -0.170 0.000 0.834 109 V CB 0.785 32.546 31.823 -0.103 0.000 1.001 109 V HN 1.114 nan 8.190 nan 0.000 0.428 110 D N 4.889 125.209 120.400 -0.133 0.000 2.686 110 D HA -0.184 4.481 4.640 0.041 0.000 0.235 110 D C 1.068 177.321 176.300 -0.078 0.000 1.160 110 D CA 0.909 54.864 54.000 -0.074 0.000 0.645 110 D CB -0.444 40.340 40.800 -0.027 0.000 1.039 110 D HN 0.822 nan 8.370 nan 0.000 0.423 111 K N -2.690 117.656 120.400 -0.091 0.000 3.529 111 K HA -0.268 4.076 4.320 0.041 0.000 0.313 111 K C 0.577 177.104 176.600 -0.121 0.000 1.316 111 K CA 1.252 57.487 56.287 -0.087 0.000 0.988 111 K CB -1.246 31.216 32.500 -0.063 0.000 1.252 111 K HN 0.583 nan 8.250 nan 0.000 0.438 112 K N 2.374 122.674 120.400 -0.167 0.000 2.368 112 K HA 0.108 4.453 4.320 0.041 0.000 0.282 112 K C -0.397 176.021 176.600 -0.303 0.000 1.035 112 K CA 0.140 56.273 56.287 -0.258 0.000 0.973 112 K CB 0.490 32.776 32.500 -0.357 0.000 0.957 112 K HN -0.017 nan 8.250 nan 0.000 0.474 113 K N 3.630 123.852 120.400 -0.297 0.000 2.183 113 K HA 0.176 4.521 4.320 0.041 0.000 0.274 113 K C -0.866 175.544 176.600 -0.316 0.000 1.009 113 K CA -0.571 55.553 56.287 -0.272 0.000 0.888 113 K CB 0.822 33.146 32.500 -0.293 0.000 1.078 113 K HN 0.375 nan 8.250 nan 0.000 0.459 114 Y N 0.153 120.332 120.300 -0.201 0.000 2.392 114 Y HA 0.158 4.734 4.550 0.043 0.000 0.323 114 Y C 1.479 177.351 175.900 -0.047 0.000 1.291 114 Y CA -0.147 57.891 58.100 -0.103 0.000 1.345 114 Y CB 0.945 39.382 38.460 -0.038 0.000 1.320 114 Y HN 0.733 nan 8.280 nan 0.000 0.518 115 A N 0.912 123.843 122.820 0.186 0.000 2.015 115 A HA 0.332 4.677 4.320 0.041 0.000 0.219 115 A C 0.808 178.519 177.584 0.210 0.000 1.163 115 A CA 1.652 53.769 52.037 0.133 0.000 0.646 115 A CB -0.563 18.500 19.000 0.105 0.000 0.806 115 A HN 0.776 nan 8.150 nan 0.000 0.448 116 A N -1.831 121.164 122.820 0.293 0.000 2.566 116 A HA 0.661 5.006 4.320 0.041 0.000 0.290 116 A C -1.040 176.798 177.584 0.424 0.000 1.071 116 A CA -0.216 52.063 52.037 0.403 0.000 0.658 116 A CB 0.703 19.977 19.000 0.457 0.000 1.285 116 A HN 0.220 nan 8.150 nan 0.000 0.427 117 E N 0.032 120.503 120.200 0.452 0.000 2.291 117 E HA 0.496 4.871 4.350 0.041 0.000 0.276 117 E C -2.010 174.698 176.600 0.180 0.000 0.896 117 E CA -0.645 55.933 56.400 0.296 0.000 0.774 117 E CB 1.739 31.588 29.700 0.248 0.000 1.227 117 E HN 0.778 nan 8.360 nan 0.000 0.413 118 L N 4.621 125.878 121.223 0.056 0.000 2.289 118 L HA 0.417 4.782 4.340 0.041 0.000 0.285 118 L C -1.428 175.350 176.870 -0.153 0.000 1.049 118 L CA -0.048 54.622 54.840 -0.283 0.000 0.804 118 L CB 0.911 42.799 42.059 -0.285 0.000 1.195 118 L HN 0.624 nan 8.230 nan 0.000 0.428 119 H N 5.515 124.417 119.070 -0.280 0.000 2.587 119 H HA 0.476 5.057 4.556 0.042 0.000 0.325 119 H C -1.036 174.177 175.328 -0.192 0.000 1.012 119 H CA -0.853 55.092 56.048 -0.171 0.000 1.213 119 H CB 1.340 30.982 29.762 -0.199 0.000 1.431 119 H HN 0.496 nan 8.280 nan 0.000 0.492 120 L N 4.588 125.852 121.223 0.069 0.000 2.265 120 L HA 0.281 4.646 4.340 0.041 0.000 0.289 120 L C -0.455 176.379 176.870 -0.061 0.000 1.033 120 L CA -0.671 54.184 54.840 0.025 0.000 0.814 120 L CB 1.257 43.370 42.059 0.090 0.000 1.203 120 L HN 0.363 nan 8.230 nan 0.000 0.423 121 V N 2.860 122.692 119.914 -0.136 0.000 2.394 121 V HA 0.414 4.559 4.120 0.041 0.000 0.282 121 V C -0.572 175.411 176.094 -0.185 0.000 1.031 121 V CA -0.644 61.636 62.300 -0.033 0.000 0.881 121 V CB 1.011 32.933 31.823 0.166 0.000 0.982 121 V HN 0.656 nan 8.190 nan 0.000 0.451 122 H N 3.252 122.417 119.070 0.157 0.000 2.768 122 H HA 0.623 5.205 4.556 0.043 0.000 0.371 122 H C -0.820 174.722 175.328 0.357 0.000 1.151 122 H CA -0.696 55.460 56.048 0.180 0.000 1.165 122 H CB 1.559 31.379 29.762 0.097 0.000 1.722 122 H HN 0.786 nan 8.280 nan 0.000 0.543 123 W N 1.235 122.750 121.300 0.359 0.000 2.689 123 W HA 0.449 5.132 4.660 0.039 0.000 0.340 123 W C -0.697 175.826 176.519 0.007 0.000 1.060 123 W CA -0.899 56.582 57.345 0.227 0.000 1.218 123 W CB 0.967 30.555 29.460 0.213 0.000 1.410 123 W HN 0.460 nan 8.180 nan 0.000 0.528 124 N N 2.878 121.571 118.700 -0.012 0.000 2.431 124 N HA 0.029 4.794 4.740 0.041 0.000 0.265 124 N C 0.461 175.872 175.510 -0.166 0.000 1.184 124 N CA 0.428 53.108 53.050 -0.618 0.000 0.943 124 N CB 0.921 39.042 38.487 -0.610 0.000 1.080 124 N HN 0.531 nan 8.380 nan 0.000 0.477 128 Y N 1.713 122.052 120.300 0.066 0.000 2.457 128 Y HA 0.351 4.925 4.550 0.041 0.000 0.263 128 Y C 1.807 177.743 175.900 0.059 0.000 1.164 128 Y CA 0.573 58.700 58.100 0.045 0.000 1.274 128 Y CB 1.031 39.494 38.460 0.006 0.000 1.097 128 Y HN 0.459 nan 8.280 nan 0.000 0.523 129 G N 0.623 109.579 108.800 0.261 0.000 2.550 129 G HA2 -0.348 3.637 3.960 0.041 0.000 0.233 129 G HA3 -0.348 3.637 3.960 0.041 0.000 0.233 129 G C -0.044 174.854 174.900 -0.004 0.000 1.170 129 G CA 0.757 45.972 45.100 0.191 0.000 0.693 129 G HN 0.504 nan 8.290 nan 0.000 0.512 130 D N -1.958 118.257 120.400 -0.308 0.000 2.615 130 D HA 0.558 5.223 4.640 0.041 0.000 0.267 130 D C 0.561 176.355 176.300 -0.843 0.000 1.236 130 D CA -0.330 53.164 54.000 -0.843 0.000 0.839 130 D CB -0.051 40.512 40.800 -0.395 0.000 1.380 130 D HN 0.236 nan 8.370 nan 0.000 0.433 131 F N 0.826 120.078 119.950 -1.163 0.000 2.126 131 F HA 0.069 4.623 4.527 0.045 0.000 0.299 131 F C 2.173 177.789 175.800 -0.307 0.000 1.096 131 F CA 2.431 60.020 58.000 -0.686 0.000 1.255 131 F CB -0.307 38.354 39.000 -0.565 0.000 0.997 131 F HN 0.516 nan 8.300 nan 0.000 0.479 132 G N 0.172 108.911 108.800 -0.101 0.000 2.432 132 G HA2 -0.213 3.772 3.960 0.041 0.000 0.219 132 G HA3 -0.213 3.772 3.960 0.041 0.000 0.219 132 G C 1.735 176.531 174.900 -0.172 0.000 1.135 132 G CA 0.590 45.635 45.100 -0.093 0.000 0.767 132 G HN 0.184 nan 8.290 nan 0.000 0.550 133 K N 0.702 120.996 120.400 -0.176 0.000 2.116 133 K HA 0.207 4.552 4.320 0.041 0.000 0.203 133 K C 2.869 179.321 176.600 -0.246 0.000 1.052 133 K CA 0.913 57.107 56.287 -0.155 0.000 0.952 133 K CB -0.558 31.902 32.500 -0.067 0.000 0.729 133 K HN 0.230 nan 8.250 nan 0.000 0.446 134 A N 1.495 124.176 122.820 -0.231 0.000 1.940 134 A HA -0.125 4.220 4.320 0.041 0.000 0.219 134 A C 2.002 179.377 177.584 -0.350 0.000 1.176 134 A CA 1.861 53.764 52.037 -0.223 0.000 0.631 134 A CB -0.675 18.306 19.000 -0.032 0.000 0.814 134 A HN 0.157 nan 8.150 nan 0.000 0.446 135 V N -2.739 116.922 119.914 -0.421 0.000 3.602 135 V HA 0.093 4.238 4.120 0.041 0.000 0.289 135 V C 0.929 176.882 176.094 -0.235 0.000 1.265 135 V CA 0.960 63.053 62.300 -0.346 0.000 1.202 135 V CB -0.904 30.673 31.823 -0.410 0.000 1.012 135 V HN 0.587 nan 8.190 nan 0.000 0.431 136 Q N 0.110 119.756 119.800 -0.256 0.000 2.219 136 Q HA 0.307 4.672 4.340 0.041 0.000 0.209 136 Q C -0.223 175.627 176.000 -0.250 0.000 0.854 136 Q CA -0.045 55.634 55.803 -0.207 0.000 0.960 136 Q CB 0.587 29.217 28.738 -0.180 0.000 1.116 136 Q HN 0.648 nan 8.270 nan 0.000 0.500 137 Q N 0.087 119.693 119.800 -0.322 0.000 2.365 137 Q HA 0.253 4.618 4.340 0.041 0.000 0.269 137 Q C -2.099 173.803 176.000 -0.163 0.000 1.061 137 Q CA -2.254 53.342 55.803 -0.345 0.000 0.816 137 Q CB 1.447 29.716 28.738 -0.781 0.000 1.325 137 Q HN -0.114 nan 8.270 nan 0.000 0.446 138 P HA -0.082 nan 4.420 nan 0.000 0.226 138 P C 0.054 177.371 177.300 0.029 0.000 1.153 138 P CA 1.074 64.165 63.100 -0.014 0.000 0.777 138 P CB 0.360 32.065 31.700 0.008 0.000 0.794 139 D N -1.664 118.782 120.400 0.076 0.000 2.788 139 D HA 0.157 4.822 4.640 0.041 0.000 0.289 139 D C 1.447 177.918 176.300 0.285 0.000 1.340 139 D CA -0.563 53.544 54.000 0.178 0.000 0.831 139 D CB -0.852 40.076 40.800 0.213 0.000 1.103 139 D HN -0.013 nan 8.370 nan 0.000 0.476 140 G N 0.151 109.034 108.800 0.138 0.000 2.430 140 G HA2 0.152 4.137 3.960 0.041 0.000 0.216 140 G HA3 0.152 4.137 3.960 0.041 0.000 0.216 140 G C 0.600 175.653 174.900 0.254 0.000 1.146 140 G CA 0.324 45.514 45.100 0.149 0.000 0.793 140 G HN 0.302 nan 8.290 nan 0.000 0.537 141 L N -0.565 120.800 121.223 0.236 0.000 2.350 141 L HA 0.751 5.116 4.340 0.041 0.000 0.260 141 L C -0.743 176.191 176.870 0.107 0.000 1.015 141 L CA -1.198 53.791 54.840 0.249 0.000 0.821 141 L CB 2.510 44.597 42.059 0.046 0.000 1.370 141 L HN 0.013 nan 8.230 nan 0.000 0.416 142 A N 1.629 124.453 122.820 0.006 0.000 2.359 142 A HA 0.774 5.118 4.320 0.041 0.000 0.303 142 A C -1.197 176.249 177.584 -0.230 0.000 1.066 142 A CA -0.456 51.360 52.037 -0.368 0.000 0.730 142 A CB 1.661 20.168 19.000 -0.822 0.000 1.211 142 A HN 0.329 nan 8.150 nan 0.000 0.439 143 V N 3.233 122.831 119.914 -0.525 0.000 2.448 143 V HA 0.406 4.551 4.120 0.041 0.000 0.295 143 V C -0.614 175.287 176.094 -0.321 0.000 1.025 143 V CA -0.533 61.461 62.300 -0.510 0.000 0.859 143 V CB 1.407 32.534 31.823 -1.160 0.000 0.988 143 V HN 0.814 nan 8.190 nan 0.000 0.431 144 L N 5.201 126.402 121.223 -0.038 0.000 2.257 144 L HA 0.811 5.176 4.340 0.041 0.000 0.290 144 L C 0.518 177.467 176.870 0.131 0.000 1.044 144 L CA 0.343 55.195 54.840 0.020 0.000 0.810 144 L CB 0.788 42.878 42.059 0.052 0.000 1.193 144 L HN 0.703 nan 8.230 nan 0.000 0.425 145 G N 6.383 115.289 108.800 0.177 0.000 2.372 145 G HA2 0.660 4.644 3.960 0.041 0.000 0.323 145 G HA3 0.660 4.644 3.960 0.041 0.000 0.323 145 G C -0.982 173.882 174.900 -0.060 0.000 1.152 145 G CA -0.444 44.790 45.100 0.223 0.000 0.906 145 G HN 0.597 nan 8.290 nan 0.000 0.460 146 I N 1.565 122.073 120.570 -0.103 0.000 2.534 146 I HA 0.296 4.491 4.170 0.041 0.000 0.288 146 I C -0.857 175.156 176.117 -0.174 0.000 1.077 146 I CA -0.678 60.523 61.300 -0.165 0.000 1.051 146 I CB 2.160 40.138 38.000 -0.037 0.000 1.234 146 I HN 0.240 nan 8.210 nan 0.000 0.425 147 F N 5.764 125.673 119.950 -0.068 0.000 2.418 147 F HA 0.371 4.923 4.527 0.042 0.000 0.341 147 F C -0.006 175.726 175.800 -0.113 0.000 1.120 147 F CA -0.327 57.535 58.000 -0.230 0.000 1.232 147 F CB 0.544 39.001 39.000 -0.905 0.000 1.175 147 F HN 0.145 nan 8.300 nan 0.000 0.569 148 L N 3.159 124.516 121.223 0.223 0.000 2.341 148 L HA 0.448 4.813 4.340 0.041 0.000 0.278 148 L C -0.302 176.719 176.870 0.252 0.000 1.005 148 L CA -0.751 54.211 54.840 0.205 0.000 0.818 148 L CB 1.692 43.877 42.059 0.211 0.000 1.259 148 L HN 0.600 nan 8.230 nan 0.000 0.418 149 K N 1.788 122.315 120.400 0.212 0.000 2.281 149 K HA 0.824 5.169 4.320 0.041 0.000 0.242 149 K C -1.207 175.448 176.600 0.091 0.000 0.971 149 K CA -0.919 55.491 56.287 0.205 0.000 0.834 149 K CB 2.038 34.683 32.500 0.242 0.000 1.181 149 K HN 0.165 nan 8.250 nan 0.000 0.435 150 V N 1.703 121.650 119.914 0.056 0.000 2.432 150 V HA 0.512 4.657 4.120 0.041 0.000 0.275 150 V C 0.457 176.558 176.094 0.012 0.000 1.043 150 V CA 0.628 62.935 62.300 0.011 0.000 0.925 150 V CB 0.411 32.230 31.823 -0.007 0.000 0.985 150 V HN 1.112 nan 8.190 nan 0.000 0.466 151 G N 3.605 112.407 108.800 0.004 0.000 3.183 151 G HA2 0.175 4.160 3.960 0.041 0.000 0.140 151 G HA3 0.175 4.160 3.960 0.041 0.000 0.140 151 G C -0.215 174.684 174.900 -0.001 0.000 1.209 151 G CA -0.109 44.994 45.100 0.005 0.000 1.438 151 G HN 0.533 nan 8.290 nan 0.000 0.700 152 S N 1.105 116.809 115.700 0.006 0.000 2.576 152 S HA 0.582 5.077 4.470 0.041 0.000 0.276 152 S C 0.727 175.328 174.600 0.001 0.000 1.339 152 S CA 0.198 58.401 58.200 0.004 0.000 1.039 152 S CB 1.239 64.445 63.200 0.009 0.000 0.902 152 S HN 1.208 nan 8.310 nan 0.000 0.516 153 A N 2.096 124.914 122.820 -0.003 0.000 2.520 153 A HA 0.281 4.626 4.320 0.041 0.000 0.235 153 A C 0.283 177.875 177.584 0.014 0.000 1.065 153 A CA 0.014 52.049 52.037 -0.004 0.000 0.764 153 A CB -0.043 18.956 19.000 -0.001 0.000 1.002 153 A HN 0.580 nan 8.150 nan 0.000 0.502 154 K N 2.924 123.338 120.400 0.022 0.000 2.268 154 K HA 0.441 4.786 4.320 0.041 0.000 0.276 154 K C -2.248 174.393 176.600 0.068 0.000 1.080 154 K CA -2.181 54.137 56.287 0.051 0.000 0.910 154 K CB 1.014 33.557 32.500 0.072 0.000 1.163 154 K HN 0.293 nan 8.250 nan 0.000 0.465 155 P HA -0.077 nan 4.420 nan 0.000 0.216 155 P C 0.877 178.241 177.300 0.106 0.000 1.150 155 P CA 1.006 64.146 63.100 0.067 0.000 0.837 155 P CB 0.279 32.008 31.700 0.047 0.000 0.786 156 G N -0.647 108.223 108.800 0.116 0.000 2.559 156 G HA2 -0.168 3.817 3.960 0.041 0.000 0.216 156 G HA3 -0.168 3.817 3.960 0.041 0.000 0.216 156 G C 1.256 176.354 174.900 0.330 0.000 1.126 156 G CA 0.135 45.329 45.100 0.156 0.000 0.778 156 G HN 0.234 nan 8.290 nan 0.000 0.543 157 L N -0.283 121.114 121.223 0.290 0.000 2.477 157 L HA 0.294 4.659 4.340 0.041 0.000 0.220 157 L C 2.436 179.472 176.870 0.276 0.000 1.106 157 L CA 0.998 56.042 54.840 0.340 0.000 0.851 157 L CB 0.120 42.316 42.059 0.229 0.000 0.994 157 L HN 0.188 nan 8.230 nan 0.000 0.462 158 Q N 0.663 120.590 119.800 0.213 0.000 2.167 158 Q HA -0.143 4.222 4.340 0.041 0.000 0.202 158 Q C 2.253 178.359 176.000 0.177 0.000 0.970 158 Q CA 2.411 58.301 55.803 0.144 0.000 0.855 158 Q CB -0.196 28.602 28.738 0.101 0.000 0.911 158 Q HN 0.482 nan 8.270 nan 0.000 0.438 159 K N -0.469 120.100 120.400 0.281 0.000 2.147 159 K HA -0.037 4.308 4.320 0.041 0.000 0.205 159 K C 2.083 178.874 176.600 0.319 0.000 1.049 159 K CA 1.428 57.898 56.287 0.305 0.000 0.936 159 K CB -1.129 31.607 32.500 0.393 0.000 0.722 159 K HN 0.183 nan 8.250 nan 0.000 0.446 160 V N 0.725 120.794 119.914 0.257 0.000 2.295 160 V HA -0.236 3.909 4.120 0.041 0.000 0.246 160 V C 2.467 178.469 176.094 -0.153 0.000 1.049 160 V CA 1.781 64.057 62.300 -0.040 0.000 1.024 160 V CB -0.293 31.554 31.823 0.039 0.000 0.648 160 V HN 0.398 nan 8.190 nan 0.000 0.447 161 V N 0.195 120.101 119.914 -0.013 0.000 2.332 161 V HA -0.267 3.878 4.120 0.041 0.000 0.248 161 V C 2.138 178.183 176.094 -0.083 0.000 1.055 161 V CA 2.221 64.493 62.300 -0.048 0.000 1.038 161 V CB -0.639 31.189 31.823 0.009 0.000 0.651 161 V HN 0.578 nan 8.190 nan 0.000 0.450 162 D N -0.883 119.505 120.400 -0.020 0.000 2.348 162 D HA -0.047 4.618 4.640 0.041 0.000 0.216 162 D C 1.742 178.018 176.300 -0.041 0.000 0.970 162 D CA 0.711 54.700 54.000 -0.017 0.000 0.889 162 D CB 0.511 41.327 40.800 0.028 0.000 0.912 162 D HN 0.369 nan 8.370 nan 0.000 0.524 163 V N 0.454 120.317 119.914 -0.085 0.000 3.650 163 V HA 0.042 4.186 4.120 0.041 0.000 0.271 163 V C 1.983 177.945 176.094 -0.221 0.000 1.281 163 V CA 0.254 62.486 62.300 -0.114 0.000 1.120 163 V CB -0.052 31.727 31.823 -0.073 0.000 0.856 163 V HN 0.114 nan 8.190 nan 0.000 0.443 164 L N 0.530 121.577 121.223 -0.294 0.000 2.191 164 L HA -0.105 4.260 4.340 0.041 0.000 0.212 164 L C 2.604 179.351 176.870 -0.205 0.000 1.103 164 L CA 1.921 56.553 54.840 -0.347 0.000 0.769 164 L CB -1.192 40.626 42.059 -0.401 0.000 0.908 164 L HN 0.573 nan 8.230 nan 0.000 0.438 165 D N -0.263 120.053 120.400 -0.141 0.000 2.221 165 D HA -0.178 4.487 4.640 0.041 0.000 0.204 165 D C 2.178 178.429 176.300 -0.083 0.000 0.982 165 D CA 1.432 55.377 54.000 -0.092 0.000 0.857 165 D CB -0.278 40.483 40.800 -0.064 0.000 0.934 165 D HN 0.517 nan 8.370 nan 0.000 0.475 166 S N -0.697 114.946 115.700 -0.096 0.000 2.548 166 S HA 0.233 4.728 4.470 0.041 0.000 0.215 166 S C 1.083 175.629 174.600 -0.088 0.000 0.976 166 S CA 0.349 58.502 58.200 -0.077 0.000 0.908 166 S CB -0.529 62.633 63.200 -0.063 0.000 0.781 166 S HN 0.943 nan 8.310 nan 0.000 0.519 167 I N -1.758 118.739 120.570 -0.122 0.000 3.061 167 I HA 0.526 4.721 4.170 0.041 0.000 0.341 167 I C 0.912 176.973 176.117 -0.092 0.000 1.457 167 I CA -0.770 60.464 61.300 -0.111 0.000 0.921 167 I CB 0.579 38.489 38.000 -0.149 0.000 1.845 167 I HN -0.048 nan 8.210 nan 0.000 0.535 168 K N 1.642 121.999 120.400 -0.072 0.000 2.097 168 K HA -0.027 4.318 4.320 0.041 0.000 0.205 168 K C 0.748 177.328 176.600 -0.033 0.000 1.050 168 K CA 1.810 58.064 56.287 -0.054 0.000 0.938 168 K CB 0.133 32.609 32.500 -0.041 0.000 0.718 168 K HN 0.706 nan 8.250 nan 0.000 0.442 169 T N -1.508 113.028 114.554 -0.030 0.000 2.932 169 T HA 0.245 4.620 4.350 0.041 0.000 0.289 169 T C -0.662 174.023 174.700 -0.024 0.000 1.039 169 T CA -1.092 60.996 62.100 -0.019 0.000 1.024 169 T CB 1.809 70.666 68.868 -0.017 0.000 1.090 169 T HN 0.085 nan 8.240 nan 0.000 0.496 170 K N 0.270 120.657 120.400 -0.023 0.000 2.504 170 K HA 0.277 4.622 4.320 0.041 0.000 0.278 170 K C 1.416 177.988 176.600 -0.046 0.000 1.025 170 K CA 1.441 57.703 56.287 -0.043 0.000 1.093 170 K CB -0.733 31.728 32.500 -0.066 0.000 0.873 170 K HN 1.139 nan 8.250 nan 0.000 0.483 171 G N 3.163 111.935 108.800 -0.047 0.000 2.213 171 G HA2 -0.255 3.730 3.960 0.041 0.000 0.236 171 G HA3 -0.255 3.730 3.960 0.041 0.000 0.236 171 G C -0.279 174.598 174.900 -0.038 0.000 0.991 171 G CA 0.073 45.148 45.100 -0.043 0.000 0.629 171 G HN 0.593 nan 8.290 nan 0.000 0.517 172 K N 1.229 121.606 120.400 -0.039 0.000 2.218 172 K HA 0.572 4.917 4.320 0.041 0.000 0.276 172 K C 0.348 176.918 176.600 -0.050 0.000 1.022 172 K CA 0.472 56.733 56.287 -0.043 0.000 0.946 172 K CB 1.341 33.813 32.500 -0.046 0.000 1.000 172 K HN 0.510 nan 8.250 nan 0.000 0.468 173 S N 0.168 115.838 115.700 -0.051 0.000 2.627 173 S HA 0.840 5.335 4.470 0.041 0.000 0.283 173 S C -1.228 173.338 174.600 -0.055 0.000 1.127 173 S CA -1.019 57.145 58.200 -0.059 0.000 0.863 173 S CB 2.128 65.299 63.200 -0.049 0.000 1.121 173 S HN 0.647 nan 8.310 nan 0.000 0.479 174 A N 0.683 123.468 122.820 -0.059 0.000 2.515 174 A HA 0.654 4.999 4.320 0.041 0.000 0.298 174 A C -0.776 176.814 177.584 0.010 0.000 1.059 174 A CA -0.704 51.316 52.037 -0.028 0.000 0.698 174 A CB 1.200 20.179 19.000 -0.036 0.000 1.289 174 A HN 0.938 nan 8.150 nan 0.000 0.404 175 D N 0.178 120.595 120.400 0.029 0.000 2.525 175 D HA 0.104 4.769 4.640 0.041 0.000 0.235 175 D C -1.264 175.125 176.300 0.148 0.000 1.137 175 D CA 1.067 55.097 54.000 0.050 0.000 0.868 175 D CB 0.251 41.065 40.800 0.022 0.000 1.180 175 D HN 0.344 nan 8.370 nan 0.000 0.465 176 F N 2.917 122.811 119.950 -0.093 0.000 2.706 176 F HA 0.090 4.774 4.527 0.261 0.000 0.365 176 F C -0.213 175.538 175.800 -0.082 0.000 1.469 176 F CA -0.471 57.468 58.000 -0.101 0.000 1.110 176 F CB 0.350 39.249 39.000 -0.169 0.000 1.893 176 F HN 0.146 nan 8.300 nan 0.000 0.573 177 T N -1.828 112.623 114.554 -0.171 0.000 2.899 177 T HA 0.323 4.697 4.350 0.041 0.000 0.284 177 T C 0.513 175.102 174.700 -0.185 0.000 1.004 177 T CA -0.108 61.906 62.100 -0.144 0.000 1.043 177 T CB 1.100 69.923 68.868 -0.074 0.000 1.013 177 T HN 0.455 nan 8.240 nan 0.000 0.518 178 N N -1.323 117.322 118.700 -0.092 0.000 2.747 178 N HA -0.182 4.583 4.740 0.041 0.000 0.249 178 N C -1.011 174.469 175.510 -0.050 0.000 1.107 178 N CA 0.450 53.466 53.050 -0.056 0.000 0.707 178 N CB -1.780 36.669 38.487 -0.063 0.000 1.054 178 N HN 0.647 nan 8.380 nan 0.000 0.555 179 F N 1.485 121.318 119.950 -0.195 0.000 2.404 179 F HA 0.343 4.757 4.527 -0.187 0.000 0.345 179 F C 0.219 176.090 175.800 0.119 0.000 1.110 179 F CA -1.004 56.936 58.000 -0.100 0.000 1.130 179 F CB 0.808 39.717 39.000 -0.152 0.000 1.129 179 F HN -0.043 nan 8.300 nan 0.000 0.500 180 D N 8.482 128.441 120.400 -0.735 0.000 2.443 180 D HA 0.259 4.924 4.640 0.041 0.000 0.221 180 D C -1.836 174.167 176.300 -0.494 0.000 1.097 180 D CA -2.300 51.460 54.000 -0.400 0.000 0.865 180 D CB 1.614 42.259 40.800 -0.258 0.000 1.034 180 D HN 0.303 nan 8.370 nan 0.000 0.511 181 P HA -0.018 nan 4.420 nan 0.000 0.237 181 P C 0.999 178.342 177.300 0.073 0.000 1.178 181 P CA 0.219 63.379 63.100 0.099 0.000 0.766 181 P CB 0.392 32.178 31.700 0.142 0.000 0.876 182 R N -0.109 120.440 120.500 0.083 0.000 2.193 182 R HA -0.016 4.349 4.340 0.041 0.000 0.229 182 R C 2.386 178.703 176.300 0.028 0.000 1.110 182 R CA 1.254 57.413 56.100 0.098 0.000 0.988 182 R CB -0.989 29.353 30.300 0.070 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.341 109.125 108.800 -0.027 0.000 2.776 183 G HA2 -0.095 3.890 3.960 0.041 0.000 0.209 183 G HA3 -0.095 3.890 3.960 0.041 0.000 0.209 183 G C 1.143 176.080 174.900 0.061 0.000 1.145 183 G CA 0.102 45.200 45.100 -0.003 0.000 0.791 183 G HN 0.181 nan 8.290 nan 0.000 0.530 184 L N -0.042 121.224 121.223 0.071 0.000 2.640 184 L HA 0.376 4.740 4.340 0.041 0.000 0.230 184 L C 0.591 177.496 176.870 0.057 0.000 1.123 184 L CA -0.214 54.679 54.840 0.089 0.000 0.900 184 L CB 0.054 42.137 42.059 0.040 0.000 1.146 184 L HN 0.068 nan 8.230 nan 0.000 0.484 185 L N 1.009 122.258 121.223 0.042 0.000 2.399 185 L HA 0.373 4.738 4.340 0.041 0.000 0.266 185 L C -1.908 174.974 176.870 0.019 0.000 1.114 185 L CA -1.823 53.032 54.840 0.024 0.000 0.804 185 L CB 0.296 42.359 42.059 0.007 0.000 1.146 185 L HN -0.161 nan 8.230 nan 0.000 0.451 186 P HA 0.166 nan 4.420 nan 0.000 0.282 186 P C -0.081 177.212 177.300 -0.011 0.000 1.287 186 P CA -0.453 62.649 63.100 0.004 0.000 0.792 186 P CB 1.045 32.745 31.700 0.000 0.000 1.163 187 E N -0.648 119.542 120.200 -0.016 0.000 2.047 187 E HA -0.062 4.313 4.350 0.041 0.000 0.191 187 E C 0.801 177.378 176.600 -0.037 0.000 0.987 187 E CA 1.058 57.444 56.400 -0.025 0.000 0.799 187 E CB -0.214 29.472 29.700 -0.024 0.000 0.752 187 E HN 0.298 nan 8.360 nan 0.000 0.449 188 S N -0.120 115.550 115.700 -0.050 0.000 2.537 188 S HA 0.232 4.727 4.470 0.041 0.000 0.275 188 S C 0.440 175.004 174.600 -0.060 0.000 1.272 188 S CA -0.465 57.694 58.200 -0.069 0.000 1.050 188 S CB 0.578 63.712 63.200 -0.111 0.000 0.961 188 S HN 0.140 nan 8.310 nan 0.000 0.496 189 L N 2.878 124.076 121.223 -0.042 0.000 2.818 189 L HA 0.284 4.649 4.340 0.041 0.000 0.243 189 L C -0.206 176.708 176.870 0.074 0.000 1.185 189 L CA -0.330 54.513 54.840 0.005 0.000 0.988 189 L CB -0.105 41.960 42.059 0.010 0.000 1.292 189 L HN 0.501 nan 8.230 nan 0.000 0.519 190 D N 1.681 122.050 120.400 -0.051 0.000 2.533 190 D HA 0.085 4.750 4.640 0.041 0.000 0.236 190 D C -0.365 175.864 176.300 -0.117 0.000 1.137 190 D CA 0.985 54.884 54.000 -0.167 0.000 0.867 190 D CB 0.334 40.818 40.800 -0.527 0.000 1.170 190 D HN 0.184 nan 8.370 nan 0.000 0.474 191 Y N -0.659 119.607 120.300 -0.058 0.000 2.644 191 Y HA 0.673 5.248 4.550 0.042 0.000 0.338 191 Y C -1.203 174.660 175.900 -0.063 0.000 1.119 191 Y CA -1.508 56.541 58.100 -0.084 0.000 1.060 191 Y CB 1.070 39.531 38.460 0.001 0.000 1.294 191 Y HN 0.204 nan 8.280 nan 0.000 0.472 192 W N 0.701 122.253 121.300 0.420 0.000 2.627 192 W HA 0.622 5.306 4.660 0.040 0.000 0.339 192 W C -0.706 176.065 176.519 0.420 0.000 1.058 192 W CA -0.742 56.795 57.345 0.320 0.000 1.223 192 W CB 2.264 31.877 29.460 0.256 0.000 1.389 192 W HN 0.704 nan 8.180 nan 0.000 0.541 193 T N 2.281 117.187 114.554 0.587 0.000 2.909 193 T HA 0.679 5.054 4.350 0.041 0.000 0.299 193 T C -1.675 173.289 174.700 0.441 0.000 1.073 193 T CA -0.219 62.149 62.100 0.447 0.000 0.999 193 T CB 1.451 70.527 68.868 0.346 0.000 1.098 193 T HN 0.329 nan 8.240 nan 0.000 0.477 194 Y N 1.725 122.161 120.300 0.225 0.000 2.624 194 Y HA 0.770 5.345 4.550 0.041 0.000 0.334 194 Y C -3.273 172.755 175.900 0.214 0.000 1.155 194 Y CA -2.590 55.620 58.100 0.185 0.000 1.046 194 Y CB 0.605 39.159 38.460 0.157 0.000 1.316 194 Y HN 0.407 nan 8.280 nan 0.000 0.457 195 P HA 0.522 nan 4.420 nan 0.000 0.286 195 P C -0.444 176.919 177.300 0.104 0.000 1.269 195 P CA 0.401 63.521 63.100 0.033 0.000 0.787 195 P CB 1.901 33.663 31.700 0.104 0.000 0.920 196 G N 1.643 110.507 108.800 0.106 0.000 2.933 196 G HA2 0.619 4.604 3.960 0.041 0.000 0.203 196 G HA3 0.619 4.604 3.960 0.041 0.000 0.203 196 G C -0.972 174.095 174.900 0.278 0.000 1.170 196 G CA -0.328 44.951 45.100 0.299 0.000 0.880 196 G HN 0.642 nan 8.290 nan 0.000 0.573 197 S N -1.321 114.618 115.700 0.398 0.000 2.704 197 S HA 0.737 5.232 4.470 0.041 0.000 0.296 197 S C -0.413 174.414 174.600 0.378 0.000 1.138 197 S CA -0.750 57.618 58.200 0.280 0.000 0.875 197 S CB 1.139 64.452 63.200 0.189 0.000 1.151 197 S HN 0.634 nan 8.310 nan 0.000 0.500 198 L N 1.549 122.893 121.223 0.202 0.000 2.483 198 L HA 0.243 4.608 4.340 0.041 0.000 0.276 198 L C 1.731 178.723 176.870 0.203 0.000 1.213 198 L CA 0.054 55.017 54.840 0.205 0.000 0.843 198 L CB 0.444 42.549 42.059 0.077 0.000 1.107 198 L HN 1.082 nan 8.230 nan 0.000 0.487 199 T N -3.398 111.318 114.554 0.270 0.000 3.086 199 T HA 0.073 4.448 4.350 0.041 0.000 0.250 199 T C 0.552 175.343 174.700 0.151 0.000 1.074 199 T CA 0.147 62.381 62.100 0.223 0.000 0.988 199 T CB -0.250 68.759 68.868 0.235 0.000 0.988 199 T HN 0.739 nan 8.240 nan 0.000 0.530 200 T N -0.957 113.543 114.554 -0.089 0.000 2.924 200 T HA 0.642 5.017 4.350 0.041 0.000 0.291 200 T C -3.370 170.716 174.700 -1.024 0.000 1.045 200 T CA -2.512 59.180 62.100 -0.680 0.000 1.015 200 T CB 1.670 70.211 68.868 -0.545 0.000 1.103 200 T HN -0.224 nan 8.240 nan 0.000 0.496 201 P HA 0.118 nan 4.420 nan 0.000 0.263 201 P C -1.746 174.908 177.300 -1.078 0.000 1.175 201 P CA -0.911 61.058 63.100 -1.884 0.000 0.761 201 P CB 0.077 29.852 31.700 -3.208 0.000 0.794 202 P HA 0.097 nan 4.420 nan 0.000 0.253 202 P C 0.219 177.316 177.300 -0.339 0.000 1.260 202 P CA 0.202 62.977 63.100 -0.543 0.000 0.800 202 P CB 0.012 31.642 31.700 -0.116 0.000 1.162 203 L N -2.686 118.338 121.223 -0.333 0.000 4.040 203 L HA -0.200 4.165 4.340 0.041 0.000 0.410 203 L C 0.236 177.087 176.870 -0.031 0.000 1.187 203 L CA 0.031 54.782 54.840 -0.148 0.000 0.956 203 L CB -2.236 39.751 42.059 -0.120 0.000 2.022 203 L HN 0.079 nan 8.230 nan 0.000 0.897 204 L N 0.723 121.924 121.223 -0.037 0.000 2.453 204 L HA 0.037 4.402 4.340 0.041 0.000 0.272 204 L C 1.268 178.147 176.870 0.015 0.000 1.182 204 L CA 0.370 55.202 54.840 -0.012 0.000 0.858 204 L CB 0.269 42.303 42.059 -0.041 0.000 1.120 204 L HN 0.145 nan 8.230 nan 0.000 0.474 205 E N 2.242 122.454 120.200 0.020 0.000 2.110 205 E HA 0.104 4.479 4.350 0.041 0.000 0.300 205 E C -0.158 176.453 176.600 0.018 0.000 1.278 205 E CA -0.224 56.203 56.400 0.043 0.000 1.365 205 E CB 0.132 29.863 29.700 0.052 0.000 1.283 205 E HN 0.613 nan 8.360 nan 0.000 0.490 206 C N 0.894 120.194 119.300 -0.001 0.000 3.525 206 C HA 0.207 4.692 4.460 0.041 0.000 0.289 206 C C 0.369 175.337 174.990 -0.036 0.000 1.496 206 C CA -0.388 58.608 59.018 -0.037 0.000 1.804 206 C CB 0.122 27.809 27.740 -0.088 0.000 2.708 206 C HN 0.240 nan 8.230 nan 0.000 0.642 207 V N 1.552 121.434 119.914 -0.053 0.000 2.459 207 V HA 0.390 4.535 4.120 0.041 0.000 0.295 207 V C 0.126 176.090 176.094 -0.216 0.000 1.029 207 V CA 0.110 62.295 62.300 -0.193 0.000 0.874 207 V CB 1.751 33.341 31.823 -0.388 0.000 0.985 207 V HN 0.291 nan 8.190 nan 0.000 0.438 208 T N 4.495 118.883 114.554 -0.277 0.000 2.727 208 T HA 0.279 4.654 4.350 0.041 0.000 0.298 208 T C -0.514 173.932 174.700 -0.424 0.000 0.942 208 T CA -0.003 61.929 62.100 -0.279 0.000 0.997 208 T CB 0.024 68.741 68.868 -0.252 0.000 0.917 208 T HN 0.563 nan 8.240 nan 0.000 0.487 209 W N 3.641 124.721 121.300 -0.367 0.000 2.316 209 W HA 0.545 5.229 4.660 0.039 0.000 0.311 209 W C 0.002 176.392 176.519 -0.215 0.000 1.217 209 W CA -0.763 56.378 57.345 -0.341 0.000 1.199 209 W CB 0.517 29.634 29.460 -0.571 0.000 1.202 209 W HN 0.462 nan 8.180 nan 0.000 0.528 210 I N 4.753 125.352 120.570 0.048 0.000 2.448 210 I HA 0.209 4.404 4.170 0.041 0.000 0.281 210 I C -0.814 175.367 176.117 0.106 0.000 1.027 210 I CA -0.862 60.434 61.300 -0.007 0.000 1.111 210 I CB 0.919 38.728 38.000 -0.318 0.000 1.236 210 I HN -0.078 nan 8.210 nan 0.000 0.452 211 V N 7.012 127.066 119.914 0.233 0.000 2.347 211 V HA 0.362 4.507 4.120 0.041 0.000 0.280 211 V C 0.382 176.620 176.094 0.240 0.000 1.021 211 V CA -0.602 61.798 62.300 0.168 0.000 0.847 211 V CB 1.531 33.430 31.823 0.127 0.000 0.990 211 V HN 0.503 nan 8.190 nan 0.000 0.444 212 L N 4.280 125.548 121.223 0.075 0.000 2.456 212 L HA 0.234 4.599 4.340 0.041 0.000 0.272 212 L C 1.691 178.615 176.870 0.091 0.000 1.189 212 L CA 0.038 54.912 54.840 0.057 0.000 0.846 212 L CB 0.484 42.542 42.059 -0.003 0.000 1.111 212 L HN 0.704 nan 8.230 nan 0.000 0.475 213 K N 2.271 122.595 120.400 -0.126 0.000 2.103 213 K HA -0.091 4.254 4.320 0.041 0.000 0.204 213 K C 0.676 177.298 176.600 0.037 0.000 1.052 213 K CA 0.886 57.060 56.287 -0.189 0.000 0.945 213 K CB 0.230 32.260 32.500 -0.784 0.000 0.722 213 K HN 0.614 nan 8.250 nan 0.000 0.443 214 E N 2.414 122.589 120.200 -0.042 0.000 2.223 214 E HA 0.130 4.505 4.350 0.041 0.000 0.282 214 E C -2.350 174.283 176.600 0.054 0.000 1.046 214 E CA -2.644 53.756 56.400 0.001 0.000 0.857 214 E CB 0.926 30.599 29.700 -0.046 0.000 1.055 214 E HN 0.133 nan 8.360 nan 0.000 0.409 215 P HA 0.107 nan 4.420 nan 0.000 0.274 215 P C -0.222 177.118 177.300 0.067 0.000 1.246 215 P CA -0.178 62.960 63.100 0.062 0.000 0.795 215 P CB 0.645 32.380 31.700 0.059 0.000 1.006 216 I N -2.263 118.352 120.570 0.075 0.000 2.566 216 I HA 0.485 4.680 4.170 0.041 0.000 0.303 216 I C -0.156 176.012 176.117 0.085 0.000 0.983 216 I CA -0.638 60.707 61.300 0.076 0.000 1.235 216 I CB 1.307 39.358 38.000 0.086 0.000 1.386 216 I HN 0.058 nan 8.210 nan 0.000 0.494 217 S N 3.836 119.576 115.700 0.066 0.000 2.508 217 S HA 0.651 5.146 4.470 0.041 0.000 0.284 217 S C -0.132 174.488 174.600 0.034 0.000 1.192 217 S CA -0.695 57.538 58.200 0.055 0.000 1.070 217 S CB 1.655 64.880 63.200 0.042 0.000 1.004 217 S HN 0.649 nan 8.310 nan 0.000 0.493 218 V N 0.455 120.373 119.914 0.007 0.000 3.074 218 V HA 0.896 5.041 4.120 0.041 0.000 0.314 218 V C 0.046 176.105 176.094 -0.059 0.000 1.117 218 V CA -1.128 61.147 62.300 -0.041 0.000 1.014 218 V CB 1.609 33.364 31.823 -0.114 0.000 1.057 218 V HN 0.850 nan 8.190 nan 0.000 0.438 219 S N 0.564 116.218 115.700 -0.078 0.000 2.632 219 S HA 0.328 4.823 4.470 0.041 0.000 0.271 219 S C 1.333 175.872 174.600 -0.101 0.000 1.260 219 S CA 0.357 58.515 58.200 -0.069 0.000 1.010 219 S CB 1.253 64.421 63.200 -0.052 0.000 0.965 219 S HN 1.419 nan 8.310 nan 0.000 0.534 220 S N 0.797 116.454 115.700 -0.071 0.000 2.387 220 S HA -0.182 4.313 4.470 0.041 0.000 0.230 220 S C 1.522 176.065 174.600 -0.095 0.000 1.035 220 S CA 1.923 60.078 58.200 -0.075 0.000 1.014 220 S CB -0.806 62.368 63.200 -0.043 0.000 0.836 220 S HN 0.807 nan 8.310 nan 0.000 0.466 221 E N 0.947 121.098 120.200 -0.082 0.000 2.106 221 E HA -0.083 4.292 4.350 0.041 0.000 0.192 221 E C 2.360 178.886 176.600 -0.123 0.000 0.984 221 E CA 1.137 57.489 56.400 -0.080 0.000 0.806 221 E CB -0.219 29.449 29.700 -0.054 0.000 0.750 221 E HN 0.638 nan 8.360 nan 0.000 0.458 222 Q N -0.057 119.647 119.800 -0.161 0.000 2.016 222 Q HA -0.101 4.264 4.340 0.041 0.000 0.200 222 Q C 2.340 178.066 176.000 -0.457 0.000 0.978 222 Q CA 1.404 57.058 55.803 -0.247 0.000 0.833 222 Q CB -0.255 28.338 28.738 -0.242 0.000 0.895 222 Q HN 0.210 nan 8.270 nan 0.000 0.427 223 V N 0.848 120.452 119.914 -0.516 0.000 2.626 223 V HA -0.182 3.963 4.120 0.041 0.000 0.252 223 V C 1.929 177.816 176.094 -0.345 0.000 1.067 223 V CA 1.169 63.059 62.300 -0.683 0.000 1.081 223 V CB -0.223 31.326 31.823 -0.457 0.000 0.686 223 V HN 0.333 nan 8.190 nan 0.000 0.468 224 L N -0.409 120.700 121.223 -0.190 0.000 2.131 224 L HA -0.190 4.174 4.340 0.041 0.000 0.210 224 L C 2.593 179.425 176.870 -0.062 0.000 1.092 224 L CA 1.814 56.605 54.840 -0.083 0.000 0.759 224 L CB -0.457 41.570 42.059 -0.054 0.000 0.903 224 L HN 0.287 nan 8.230 nan 0.000 0.435 225 K N -0.953 119.393 120.400 -0.091 0.000 2.155 225 K HA -0.109 4.235 4.320 0.041 0.000 0.203 225 K C 2.034 178.631 176.600 -0.006 0.000 1.052 225 K CA 0.946 57.204 56.287 -0.048 0.000 0.948 225 K CB -0.104 32.362 32.500 -0.057 0.000 0.728 225 K HN 0.052 nan 8.250 nan 0.000 0.448 226 F N 1.643 121.367 119.950 -0.377 0.000 2.120 226 F HA -0.166 4.379 4.527 0.030 0.000 0.300 226 F C 1.931 177.572 175.800 -0.265 0.000 1.095 226 F CA 1.322 58.947 58.000 -0.624 0.000 1.249 226 F CB -0.608 37.571 39.000 -1.369 0.000 0.995 226 F HN -0.040 nan 8.300 nan 0.000 0.480 227 R N 0.140 120.703 120.500 0.104 0.000 2.323 227 R HA -0.043 4.322 4.340 0.041 0.000 0.198 227 R C 1.582 177.969 176.300 0.146 0.000 0.988 227 R CA 0.389 56.647 56.100 0.263 0.000 1.041 227 R CB -0.205 30.223 30.300 0.214 0.000 0.926 227 R HN 0.301 nan 8.270 nan 0.000 0.476 228 K N 0.370 120.814 120.400 0.074 0.000 2.379 228 K HA 0.116 4.461 4.320 0.041 0.000 0.194 228 K C 0.483 177.097 176.600 0.023 0.000 1.031 228 K CA 0.073 56.381 56.287 0.035 0.000 1.037 228 K CB 0.262 32.764 32.500 0.003 0.000 0.824 228 K HN 0.075 nan 8.250 nan 0.000 0.516 229 L N 1.398 122.647 121.223 0.043 0.000 2.473 229 L HA -0.012 4.353 4.340 0.041 0.000 0.265 229 L C 0.192 177.054 176.870 -0.014 0.000 1.243 229 L CA 0.239 55.093 54.840 0.024 0.000 0.822 229 L CB 0.201 42.320 42.059 0.099 0.000 1.101 229 L HN 0.145 nan 8.230 nan 0.000 0.507 230 N N -0.430 118.250 118.700 -0.034 0.000 2.314 230 N HA 0.260 5.025 4.740 0.041 0.000 0.304 230 N C -0.086 175.400 175.510 -0.040 0.000 1.073 230 N CA -0.693 52.331 53.050 -0.044 0.000 0.822 230 N CB 1.615 40.105 38.487 0.005 0.000 1.280 230 N HN 0.357 nan 8.380 nan 0.000 0.489 231 F N 0.504 120.468 119.950 0.023 0.000 2.293 231 F HA -0.032 4.522 4.527 0.044 0.000 0.297 231 F C 1.649 177.407 175.800 -0.070 0.000 1.089 231 F CA 0.244 58.227 58.000 -0.028 0.000 1.377 231 F CB -0.231 38.761 39.000 -0.014 0.000 1.051 231 F HN 0.486 nan 8.300 nan 0.000 0.511 232 N N 0.652 119.441 118.700 0.148 0.000 2.381 232 N HA 0.209 4.974 4.740 0.041 0.000 0.254 232 N C 0.498 176.015 175.510 0.012 0.000 1.264 232 N CA 0.185 53.267 53.050 0.054 0.000 0.942 232 N CB 0.702 39.221 38.487 0.052 0.000 1.190 232 N HN 0.086 nan 8.380 nan 0.000 0.495 233 G N -0.898 107.894 108.800 -0.014 0.000 2.528 233 G HA2 0.118 4.103 3.960 0.041 0.000 0.289 233 G HA3 0.118 4.103 3.960 0.041 0.000 0.289 233 G C -0.378 174.513 174.900 -0.015 0.000 1.192 233 G CA -0.563 44.523 45.100 -0.024 0.000 0.921 233 G HN 0.749 nan 8.290 nan 0.000 0.512 234 E N -0.691 119.498 120.200 -0.018 0.000 2.442 234 E HA 0.310 4.684 4.350 0.041 0.000 0.262 234 E C 1.397 177.990 176.600 -0.012 0.000 1.004 234 E CA 0.879 57.271 56.400 -0.014 0.000 0.928 234 E CB 0.119 29.808 29.700 -0.017 0.000 0.937 234 E HN 1.055 nan 8.360 nan 0.000 0.446 235 G N 3.346 112.142 108.800 -0.008 0.000 2.205 235 G HA2 -0.308 3.677 3.960 0.041 0.000 0.261 235 G HA3 -0.308 3.677 3.960 0.041 0.000 0.261 235 G C 0.015 174.914 174.900 -0.003 0.000 0.980 235 G CA 0.587 45.684 45.100 -0.006 0.000 0.632 235 G HN 0.607 nan 8.290 nan 0.000 0.533 236 E N 0.976 121.175 120.200 -0.001 0.000 2.283 236 E HA 0.471 4.846 4.350 0.041 0.000 0.267 236 E C -2.335 174.273 176.600 0.013 0.000 1.045 236 E CA -1.996 54.405 56.400 0.002 0.000 0.884 236 E CB 0.735 30.434 29.700 -0.002 0.000 1.106 236 E HN 0.113 nan 8.360 nan 0.000 0.408 237 P HA -0.068 nan 4.420 nan 0.000 0.265 237 P C -0.823 176.501 177.300 0.040 0.000 1.193 237 P CA 0.290 63.406 63.100 0.027 0.000 0.765 237 P CB 0.370 32.088 31.700 0.030 0.000 0.823 238 E N 2.849 123.073 120.200 0.041 0.000 2.351 238 E HA 0.011 4.386 4.350 0.041 0.000 0.266 238 E C -0.608 176.038 176.600 0.076 0.000 1.031 238 E CA -0.036 56.394 56.400 0.050 0.000 0.911 238 E CB 0.242 29.965 29.700 0.039 0.000 0.986 238 E HN 0.370 nan 8.360 nan 0.000 0.446 239 E N 5.111 125.375 120.200 0.106 0.000 2.186 239 E HA 0.224 4.599 4.350 0.041 0.000 0.255 239 E C -0.585 176.104 176.600 0.148 0.000 0.881 239 E CA -0.482 56.021 56.400 0.170 0.000 0.752 239 E CB 1.233 31.088 29.700 0.257 0.000 1.176 239 E HN 0.485 nan 8.360 nan 0.000 0.421 240 L N 2.948 124.228 121.223 0.095 0.000 2.490 240 L HA 0.094 4.459 4.340 0.041 0.000 0.274 240 L C 0.665 177.403 176.870 -0.221 0.000 1.201 240 L CA 0.280 55.121 54.840 0.001 0.000 0.869 240 L CB 0.234 42.326 42.059 0.054 0.000 1.123 240 L HN 0.553 nan 8.230 nan 0.000 0.484 241 M N 6.091 125.409 119.600 -0.469 0.000 2.618 241 M HA 0.308 4.813 4.480 0.041 0.000 0.322 241 M C -0.748 175.328 176.300 -0.373 0.000 1.471 241 M CA -0.254 54.403 55.300 -1.072 0.000 1.450 241 M CB -0.139 32.069 32.600 -0.652 0.000 1.444 241 M HN 0.469 nan 8.290 nan 0.000 0.471 242 V N 1.045 120.758 119.914 -0.335 0.000 3.114 242 V HA 0.554 4.699 4.120 0.041 0.000 0.308 242 V C -0.396 175.682 176.094 -0.028 0.000 1.168 242 V CA -0.951 61.300 62.300 -0.081 0.000 1.015 242 V CB 1.971 33.884 31.823 0.149 0.000 1.050 242 V HN 0.748 nan 8.190 nan 0.000 0.433 243 D N 2.191 122.608 120.400 0.028 0.000 2.723 243 D HA -0.155 4.510 4.640 0.041 0.000 0.236 243 D C 0.284 176.430 176.300 -0.256 0.000 1.138 243 D CA 1.379 55.454 54.000 0.126 0.000 0.676 243 D CB -0.894 39.986 40.800 0.133 0.000 1.069 243 D HN 1.070 nan 8.370 nan 0.000 0.430 244 N N 0.340 118.798 118.700 -0.403 0.000 2.802 244 N HA 0.043 4.808 4.740 0.041 0.000 0.288 244 N C -0.056 175.126 175.510 -0.547 0.000 1.268 244 N CA -0.548 51.849 53.050 -1.088 0.000 1.035 244 N CB -0.454 37.583 38.487 -0.750 0.000 1.353 244 N HN 0.430 nan 8.380 nan 0.000 0.522 245 W N -0.489 120.683 121.300 -0.214 0.000 2.666 245 W HA 0.536 5.220 4.660 0.040 0.000 0.334 245 W C -0.417 176.242 176.519 0.234 0.000 1.051 245 W CA -1.135 56.262 57.345 0.086 0.000 1.224 245 W CB 0.688 30.188 29.460 0.067 0.000 1.405 245 W HN -0.144 nan 8.180 nan 0.000 0.513 246 R N 4.358 125.086 120.500 0.381 0.000 2.308 246 R HA 0.344 4.709 4.340 0.041 0.000 0.305 246 R C -2.024 174.418 176.300 0.235 0.000 1.053 246 R CA -1.371 54.836 56.100 0.177 0.000 0.957 246 R CB 1.191 31.616 30.300 0.209 0.000 1.022 246 R HN 0.202 nan 8.270 nan 0.000 0.461 247 P HA 0.081 nan 4.420 nan 0.000 0.275 247 P C -1.018 176.328 177.300 0.076 0.000 1.266 247 P CA -0.370 62.873 63.100 0.240 0.000 0.793 247 P CB 0.562 32.345 31.700 0.139 0.000 1.074 248 A N 1.469 124.319 122.820 0.050 0.000 2.511 248 A HA 0.157 4.502 4.320 0.041 0.000 0.242 248 A C 0.465 178.027 177.584 -0.037 0.000 1.069 248 A CA 0.147 52.165 52.037 -0.031 0.000 0.763 248 A CB -0.423 18.553 19.000 -0.039 0.000 1.001 248 A HN 0.428 nan 8.150 nan 0.000 0.498 249 Q N 0.804 120.573 119.800 -0.052 0.000 2.241 249 Q HA 0.477 4.842 4.340 0.041 0.000 0.262 249 Q C -2.536 173.441 176.000 -0.039 0.000 1.014 249 Q CA -2.070 53.712 55.803 -0.035 0.000 0.885 249 Q CB 0.215 28.946 28.738 -0.011 0.000 1.311 249 Q HN 0.477 nan 8.270 nan 0.000 0.461 250 P HA 0.002 nan 4.420 nan 0.000 0.267 250 P C 0.495 177.781 177.300 -0.023 0.000 1.205 250 P CA -0.127 62.956 63.100 -0.027 0.000 0.765 250 P CB 0.493 32.182 31.700 -0.019 0.000 0.828 251 L N 3.537 124.736 121.223 -0.040 0.000 2.141 251 L HA -0.114 4.251 4.340 0.041 0.000 0.209 251 L C 0.970 177.840 176.870 -0.001 0.000 1.094 251 L CA 1.615 56.431 54.840 -0.040 0.000 0.763 251 L CB -0.613 41.405 42.059 -0.067 0.000 0.908 251 L HN 0.356 nan 8.230 nan 0.000 0.437 252 K N -0.812 119.588 120.400 0.001 0.000 1.898 252 K HA -0.348 3.997 4.320 0.041 0.000 0.256 252 K C 0.443 177.055 176.600 0.020 0.000 1.652 252 K CA 1.535 57.830 56.287 0.014 0.000 0.589 252 K CB -1.529 30.986 32.500 0.025 0.000 0.785 252 K HN 0.339 nan 8.250 nan 0.000 0.824 253 N N 2.517 121.236 118.700 0.031 0.000 3.331 253 N HA 0.088 4.853 4.740 0.041 0.000 0.303 253 N C -0.876 174.664 175.510 0.050 0.000 1.326 253 N CA 0.181 53.251 53.050 0.034 0.000 1.207 253 N CB 0.032 38.538 38.487 0.032 0.000 1.477 253 N HN 0.218 nan 8.380 nan 0.000 0.541 254 R N 0.214 120.745 120.500 0.051 0.000 2.795 254 R HA 0.424 4.789 4.340 0.041 0.000 0.275 254 R C -0.777 175.557 176.300 0.057 0.000 0.981 254 R CA -0.793 55.353 56.100 0.077 0.000 0.917 254 R CB 1.972 32.346 30.300 0.123 0.000 1.202 254 R HN 0.298 nan 8.270 nan 0.000 0.469 255 Q N 1.662 121.511 119.800 0.082 0.000 2.340 255 Q HA 0.453 4.818 4.340 0.041 0.000 0.268 255 Q C -0.804 175.261 176.000 0.108 0.000 1.031 255 Q CA -0.641 55.202 55.803 0.067 0.000 0.804 255 Q CB 2.771 31.541 28.738 0.055 0.000 1.286 255 Q HN 0.428 nan 8.270 nan 0.000 0.448 256 I N 2.986 123.603 120.570 0.078 0.000 2.331 256 I HA 0.277 4.472 4.170 0.041 0.000 0.292 256 I C -0.078 176.128 176.117 0.149 0.000 0.998 256 I CA -0.594 60.786 61.300 0.134 0.000 1.267 256 I CB 0.628 38.643 38.000 0.025 0.000 1.386 256 I HN 0.211 nan 8.210 nan 0.000 0.476 257 K N 5.147 125.665 120.400 0.197 0.000 2.164 257 K HA 0.733 5.078 4.320 0.041 0.000 0.258 257 K C -0.628 176.059 176.600 0.145 0.000 0.951 257 K CA -0.634 55.726 56.287 0.122 0.000 0.844 257 K CB 2.280 34.817 32.500 0.062 0.000 1.099 257 K HN 0.643 nan 8.250 nan 0.000 0.435 258 A N 0.835 123.639 122.820 -0.028 0.000 2.312 258 A HA 0.331 4.675 4.320 0.041 0.000 0.326 258 A C 0.870 178.214 177.584 -0.401 0.000 1.172 258 A CA -0.409 51.435 52.037 -0.321 0.000 0.821 258 A CB 0.611 19.189 19.000 -0.704 0.000 1.166 258 A HN 0.736 nan 8.150 nan 0.000 0.493 259 S N 0.845 116.213 115.700 -0.552 0.000 2.558 259 S HA 0.294 4.789 4.470 0.041 0.000 0.217 259 S C 0.248 174.862 174.600 0.024 0.000 0.975 259 S CA 0.293 58.241 58.200 -0.421 0.000 0.912 259 S CB -0.737 61.810 63.200 -1.088 0.000 0.776 259 S HN 0.999 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.919 119.950 -0.051 0.000 2.286 260 F HA 0.000 4.552 4.527 0.042 0.000 0.279 260 F CA 0.000 57.915 58.000 -0.142 0.000 1.383 260 F CB 0.000 38.870 39.000 -0.217 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574