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 2e03_1_A DATA FIRST_RESID -3 DATA SEQUENCE FQGAMSSSID ISKINSWNKE FQSDLTHQLA TTVLKNYNAD DALLNKTRLQ DATA SEQUENCE KQDNRVFNTV VSXXXXXXXX XXXXXRCWLF AATNQLRLNV LSELNLKEFE DATA SEQUENCE LSQAYLFFYD KLEKANYFLD QIVSSADQDI DSRLVQYLLA APTEDGGQYS DATA SEQUENCE MFLNLVKKYG LIPKDLYGDL PYSTTASRKW NSLLTTKLRE FAETLRTALK DATA SEQUENCE ERSADDSIIV TLREQMQREI FRLMSLFMDI PPVQPNEQFT WEYVDKDKKI DATA SEQUENCE HTIKSTPLEF ASKYAKLDPS TPVSLINDPR HPYGKLIKID RLGNVLGGDA DATA SEQUENCE VIYLNVDNET LSKLVVKRLQ NNKAVFFGSH TPKFMDKKTG VMDIELWNYP DATA SEQUENCE AIGYNLPQQK ASRIRYHESL MTHAMLITGC HVDETSKLPL RYRVENSWGK DATA SEQUENCE DSGKDGLYVM TQKYFEEYCF QIVVDINELP KELASKFTSG KEEPIVLPIW DATA SEQUENCE DPMGALA 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 -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.803 175.800 0.004 0.000 0.967 -3 F CA 0.000 58.002 58.000 0.004 0.000 1.383 -3 F CB 0.000 39.001 39.000 0.002 0.000 1.145 -2 Q N 0.924 120.664 119.800 -0.100 0.000 2.124 -2 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 -2 Q C 2.205 178.089 176.000 -0.192 0.000 0.977 -2 Q CA 1.732 57.404 55.803 -0.217 0.000 0.850 -2 Q CB -0.542 28.171 28.738 -0.041 0.000 0.901 -2 Q HN 0.622 nan 8.270 nan 0.000 0.429 -1 G N 0.853 109.594 108.800 -0.099 0.000 2.421 -1 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 -1 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 -1 G C 1.505 176.349 174.900 -0.092 0.000 1.171 -1 G CA 0.845 45.904 45.100 -0.068 0.000 0.775 -1 G HN 0.419 nan 8.290 nan 0.000 0.543 0 A N 0.273 123.027 122.820 -0.110 0.000 1.930 0 A HA 0.055 4.375 4.320 0.000 0.000 0.217 0 A C 2.334 179.823 177.584 -0.159 0.000 1.175 0 A CA 2.043 54.021 52.037 -0.098 0.000 0.627 0 A CB -0.350 18.620 19.000 -0.050 0.000 0.815 0 A HN 0.425 nan 8.150 nan 0.000 0.443 1 M N 0.228 119.637 119.600 -0.319 0.000 2.086 1 M HA -0.098 4.382 4.480 0.000 0.000 0.261 1 M C 2.323 178.510 176.300 -0.187 0.000 1.067 1 M CA 2.364 57.458 55.300 -0.343 0.000 1.116 1 M CB -0.387 31.829 32.600 -0.639 0.000 1.348 1 M HN 0.417 nan 8.290 nan 0.000 0.407 2 S N -1.173 114.432 115.700 -0.158 0.000 2.423 2 S HA -0.081 4.389 4.470 0.000 0.000 0.231 2 S C 1.940 176.515 174.600 -0.041 0.000 1.014 2 S CA 1.731 59.882 58.200 -0.082 0.000 0.965 2 S CB -0.705 62.460 63.200 -0.059 0.000 0.785 2 S HN 0.576 nan 8.310 nan 0.000 0.495 3 S N 1.194 116.866 115.700 -0.046 0.000 2.562 3 S HA 0.191 4.661 4.470 0.000 0.000 0.221 3 S C 0.846 175.443 174.600 -0.005 0.000 0.975 3 S CA -0.122 58.070 58.200 -0.013 0.000 0.918 3 S CB 0.108 63.300 63.200 -0.013 0.000 0.772 3 S HN 0.505 nan 8.310 nan 0.000 0.531 4 S N 1.782 117.466 115.700 -0.027 0.000 2.632 4 S HA 0.347 4.817 4.470 0.000 0.000 0.267 4 S C 0.103 174.701 174.600 -0.004 0.000 1.276 4 S CA -0.501 57.689 58.200 -0.017 0.000 0.998 4 S CB 0.426 63.603 63.200 -0.038 0.000 0.953 4 S HN 0.154 nan 8.310 nan 0.000 0.547 5 I N 2.455 123.028 120.570 0.005 0.000 2.379 5 I HA 0.153 4.323 4.170 0.000 0.000 0.290 5 I C 0.239 176.333 176.117 -0.037 0.000 1.063 5 I CA -0.104 61.202 61.300 0.010 0.000 1.351 5 I CB 0.158 38.175 38.000 0.029 0.000 1.410 5 I HN 0.635 nan 8.210 nan 0.000 0.505 6 D N 5.830 126.177 120.400 -0.088 0.000 2.233 6 D HA 0.330 4.970 4.640 0.000 0.000 0.240 6 D C 1.255 177.459 176.300 -0.160 0.000 1.074 6 D CA -0.459 53.465 54.000 -0.127 0.000 0.838 6 D CB 1.132 41.832 40.800 -0.167 0.000 1.124 6 D HN 0.411 nan 8.370 nan 0.000 0.475 7 I N 2.291 122.794 120.570 -0.112 0.000 2.286 7 I HA -0.204 3.966 4.170 0.000 0.000 0.248 7 I C 2.235 178.263 176.117 -0.147 0.000 1.115 7 I CA 0.634 61.873 61.300 -0.103 0.000 1.392 7 I CB -0.216 37.748 38.000 -0.061 0.000 1.065 7 I HN 0.437 nan 8.210 nan 0.000 0.418 8 S N 0.941 116.542 115.700 -0.165 0.000 2.368 8 S HA -0.194 4.276 4.470 0.000 0.000 0.225 8 S C 2.053 176.463 174.600 -0.317 0.000 1.030 8 S CA 1.382 59.469 58.200 -0.189 0.000 0.999 8 S CB -0.080 63.025 63.200 -0.159 0.000 0.844 8 S HN 0.335 nan 8.310 nan 0.000 0.459 9 K N 1.123 121.246 120.400 -0.462 0.000 2.032 9 K HA -0.094 4.226 4.320 0.000 0.000 0.209 9 K C 2.219 178.179 176.600 -1.067 0.000 1.048 9 K CA 1.885 57.620 56.287 -0.919 0.000 0.927 9 K CB -0.622 31.178 32.500 -1.167 0.000 0.712 9 K HN 0.716 nan 8.250 nan 0.000 0.441 10 I N -1.070 119.148 120.570 -0.587 0.000 2.394 10 I HA -0.188 3.982 4.170 0.000 0.000 0.251 10 I C 1.717 177.794 176.117 -0.066 0.000 1.136 10 I CA 1.404 62.604 61.300 -0.166 0.000 1.425 10 I CB -0.337 37.684 38.000 0.034 0.000 1.079 10 I HN 0.069 nan 8.210 nan 0.000 0.425 11 N N 1.321 119.942 118.700 -0.132 0.000 2.270 11 N HA -0.072 4.668 4.740 0.000 0.000 0.181 11 N C 1.969 177.419 175.510 -0.100 0.000 1.016 11 N CA 1.475 54.480 53.050 -0.074 0.000 0.870 11 N CB 0.059 38.502 38.487 -0.073 0.000 0.979 11 N HN 0.424 nan 8.380 nan 0.000 0.431 12 S N 0.078 115.660 115.700 -0.196 0.000 2.387 12 S HA -0.044 4.426 4.470 0.000 0.000 0.226 12 S C 1.517 176.041 174.600 -0.127 0.000 1.026 12 S CA 0.412 58.506 58.200 -0.176 0.000 0.972 12 S CB -0.118 62.936 63.200 -0.243 0.000 0.814 12 S HN 0.438 nan 8.310 nan 0.000 0.477 13 W N 2.573 123.715 121.300 -0.263 0.000 2.358 13 W HA 0.022 4.681 4.660 -0.000 0.000 0.303 13 W C 2.304 178.402 176.519 -0.702 0.000 1.208 13 W CA 0.545 57.554 57.345 -0.560 0.000 1.274 13 W CB -1.567 27.652 29.460 -0.403 0.000 1.138 13 W HN 0.346 nan 8.180 nan 0.000 0.515 14 N N 0.941 119.621 118.700 -0.033 0.000 2.069 14 N HA -0.233 4.507 4.740 0.000 0.000 0.191 14 N C 1.749 177.245 175.510 -0.023 0.000 1.031 14 N CA 2.299 55.380 53.050 0.052 0.000 0.852 14 N CB -0.464 38.087 38.487 0.107 0.000 1.018 14 N HN 0.108 nan 8.380 nan 0.000 0.423 15 K N 0.514 120.883 120.400 -0.052 0.000 2.063 15 K HA -0.208 4.112 4.320 0.000 0.000 0.208 15 K C 1.998 178.559 176.600 -0.066 0.000 1.048 15 K CA 1.598 57.863 56.287 -0.038 0.000 0.928 15 K CB -0.239 32.237 32.500 -0.040 0.000 0.713 15 K HN 0.345 nan 8.250 nan 0.000 0.442 16 E N -0.468 119.638 120.200 -0.157 0.000 2.031 16 E HA -0.196 4.154 4.350 0.000 0.000 0.193 16 E C 1.778 178.312 176.600 -0.110 0.000 0.994 16 E CA 1.441 57.741 56.400 -0.165 0.000 0.800 16 E CB -0.136 29.409 29.700 -0.258 0.000 0.752 16 E HN 0.284 nan 8.360 nan 0.000 0.447 17 F N 1.207 121.083 119.950 -0.124 0.000 2.161 17 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 17 F C 2.507 178.170 175.800 -0.227 0.000 1.089 17 F CA 0.895 58.675 58.000 -0.366 0.000 1.282 17 F CB -0.763 37.752 39.000 -0.808 0.000 1.010 17 F HN 0.109 nan 8.300 nan 0.000 0.485 18 Q N 0.022 119.884 119.800 0.103 0.000 2.436 18 Q HA -0.065 4.275 4.340 0.000 0.000 0.209 18 Q C 2.212 178.279 176.000 0.111 0.000 0.965 18 Q CA 1.189 57.090 55.803 0.163 0.000 0.910 18 Q CB -0.708 28.113 28.738 0.139 0.000 0.980 18 Q HN 0.537 nan 8.270 nan 0.000 0.491 19 S N -0.596 115.148 115.700 0.073 0.000 2.527 19 S HA -0.053 4.417 4.470 0.000 0.000 0.222 19 S C 0.424 175.069 174.600 0.074 0.000 0.985 19 S CA -0.003 58.233 58.200 0.059 0.000 0.921 19 S CB 0.049 63.269 63.200 0.034 0.000 0.772 19 S HN 0.186 nan 8.310 nan 0.000 0.529 20 D N 0.490 120.951 120.400 0.103 0.000 2.249 20 D HA 0.375 5.015 4.640 0.000 0.000 0.246 20 D C 1.081 177.457 176.300 0.126 0.000 1.114 20 D CA -0.460 53.607 54.000 0.111 0.000 0.854 20 D CB 0.805 41.684 40.800 0.131 0.000 1.132 20 D HN 0.085 nan 8.370 nan 0.000 0.461 21 L N 2.431 123.708 121.223 0.090 0.000 2.079 21 L HA -0.167 4.173 4.340 0.000 0.000 0.210 21 L C 2.168 179.085 176.870 0.079 0.000 1.081 21 L CA 1.175 56.061 54.840 0.076 0.000 0.752 21 L CB -0.638 41.453 42.059 0.053 0.000 0.896 21 L HN 0.533 nan 8.230 nan 0.000 0.433 22 T N -2.385 112.220 114.554 0.085 0.000 2.777 22 T HA -0.225 4.125 4.350 0.000 0.000 0.266 22 T C 1.838 176.588 174.700 0.084 0.000 1.040 22 T CA 1.498 63.641 62.100 0.070 0.000 1.141 22 T CB -0.332 68.575 68.868 0.066 0.000 0.868 22 T HN 0.391 nan 8.240 nan 0.000 0.444 23 H N 1.283 120.372 119.070 0.031 0.000 2.353 23 H HA -0.036 4.520 4.556 0.000 0.000 0.300 23 H C 2.436 177.787 175.328 0.037 0.000 1.090 23 H CA 1.691 57.756 56.048 0.028 0.000 1.327 23 H CB -0.081 29.718 29.762 0.062 0.000 1.383 23 H HN 0.373 nan 8.280 nan 0.000 0.508 24 Q N -0.635 119.261 119.800 0.159 0.000 2.096 24 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 24 Q C 2.284 178.292 176.000 0.012 0.000 0.982 24 Q CA 1.460 57.315 55.803 0.086 0.000 0.850 24 Q CB -0.141 28.652 28.738 0.092 0.000 0.901 24 Q HN 0.397 nan 8.270 nan 0.000 0.422 25 L N 0.584 121.814 121.223 0.012 0.000 2.027 25 L HA -0.099 4.241 4.340 0.000 0.000 0.206 25 L C 2.173 179.020 176.870 -0.038 0.000 1.074 25 L CA 2.069 56.906 54.840 -0.004 0.000 0.745 25 L CB -0.894 41.169 42.059 0.006 0.000 0.898 25 L HN 0.129 nan 8.230 nan 0.000 0.433 26 A N -1.061 121.716 122.820 -0.072 0.000 1.892 26 A HA -0.257 4.063 4.320 0.000 0.000 0.218 26 A C 2.221 179.716 177.584 -0.149 0.000 1.188 26 A CA 2.647 54.614 52.037 -0.117 0.000 0.631 26 A CB -1.403 17.502 19.000 -0.157 0.000 0.822 26 A HN 0.594 nan 8.150 nan 0.000 0.447 27 T N -1.640 112.788 114.554 -0.211 0.000 2.995 27 T HA -0.063 4.288 4.350 0.000 0.000 0.269 27 T C 1.796 176.448 174.700 -0.079 0.000 1.091 27 T CA 1.580 63.584 62.100 -0.160 0.000 1.128 27 T CB -0.567 68.228 68.868 -0.123 0.000 0.891 27 T HN 0.457 nan 8.240 nan 0.000 0.492 28 T N 2.124 116.646 114.554 -0.054 0.000 2.701 28 T HA -0.048 4.302 4.350 0.000 0.000 0.263 28 T C 2.225 176.907 174.700 -0.029 0.000 1.040 28 T CA 1.013 63.096 62.100 -0.028 0.000 1.147 28 T CB -0.525 68.339 68.868 -0.008 0.000 0.865 28 T HN 0.199 nan 8.240 nan 0.000 0.426 29 V N 1.354 121.258 119.914 -0.017 0.000 2.358 29 V HA -0.047 4.073 4.120 0.000 0.000 0.246 29 V C 2.257 178.347 176.094 -0.007 0.000 1.047 29 V CA 1.119 63.430 62.300 0.018 0.000 1.035 29 V CB -0.501 31.342 31.823 0.033 0.000 0.658 29 V HN 0.321 nan 8.190 nan 0.000 0.452 30 L N -0.330 120.868 121.223 -0.043 0.000 2.478 30 L HA 0.031 4.371 4.340 0.000 0.000 0.223 30 L C 2.065 178.890 176.870 -0.076 0.000 1.140 30 L CA 1.430 56.237 54.840 -0.054 0.000 0.842 30 L CB -1.029 40.989 42.059 -0.069 0.000 0.953 30 L HN 0.316 nan 8.230 nan 0.000 0.452 31 K N -0.755 119.594 120.400 -0.085 0.000 2.418 31 K HA 0.040 4.360 4.320 0.000 0.000 0.195 31 K C 1.154 177.656 176.600 -0.163 0.000 1.035 31 K CA 0.214 56.443 56.287 -0.095 0.000 1.003 31 K CB 0.275 32.732 32.500 -0.072 0.000 0.793 31 K HN 0.310 nan 8.250 nan 0.000 0.494 32 N N -0.529 118.033 118.700 -0.229 0.000 2.454 32 N HA 0.023 4.763 4.740 0.000 0.000 0.177 32 N C -0.314 174.634 175.510 -0.936 0.000 1.049 32 N CA 0.746 53.489 53.050 -0.512 0.000 0.887 32 N CB 0.457 38.640 38.487 -0.506 0.000 1.095 32 N HN 0.009 nan 8.380 nan 0.000 0.446 33 Y N 0.339 120.625 120.300 -0.023 0.000 2.553 33 Y HA 0.272 4.822 4.550 0.000 0.000 0.347 33 Y C 0.077 175.963 175.900 -0.024 0.000 1.019 33 Y CA -1.720 56.369 58.100 -0.020 0.000 1.032 33 Y CB 0.803 39.254 38.460 -0.016 0.000 1.284 33 Y HN -0.148 nan 8.280 nan 0.000 0.466 34 N N 0.751 119.526 118.700 0.124 0.000 2.356 34 N HA 0.118 4.858 4.740 0.000 0.000 0.252 34 N C 0.948 176.500 175.510 0.069 0.000 1.241 34 N CA 0.756 53.845 53.050 0.064 0.000 0.861 34 N CB 0.936 39.464 38.487 0.070 0.000 1.075 34 N HN 0.837 nan 8.380 nan 0.000 0.461 35 A N 3.145 125.978 122.820 0.021 0.000 1.978 35 A HA -0.191 4.129 4.320 0.000 0.000 0.220 35 A C 1.648 179.234 177.584 0.002 0.000 1.170 35 A CA 1.649 53.678 52.037 -0.013 0.000 0.636 35 A CB -0.396 18.603 19.000 -0.002 0.000 0.810 35 A HN 0.853 nan 8.150 nan 0.000 0.448 36 D N 0.045 120.477 120.400 0.054 0.000 2.149 36 D HA -0.092 4.548 4.640 0.000 0.000 0.201 36 D C 1.272 177.751 176.300 0.300 0.000 0.972 36 D CA 1.201 55.276 54.000 0.125 0.000 0.835 36 D CB -0.305 40.466 40.800 -0.048 0.000 0.966 36 D HN 0.387 nan 8.370 nan 0.000 0.476 37 D N 0.405 120.908 120.400 0.171 0.000 2.123 37 D HA -0.048 4.592 4.640 0.000 0.000 0.200 37 D C 1.974 178.321 176.300 0.077 0.000 0.976 37 D CA 0.986 55.064 54.000 0.129 0.000 0.831 37 D CB -0.139 40.717 40.800 0.093 0.000 0.974 37 D HN 0.114 nan 8.370 nan 0.000 0.469 38 A N 0.435 123.303 122.820 0.080 0.000 1.929 38 A HA -0.019 4.301 4.320 0.000 0.000 0.216 38 A C 2.174 179.759 177.584 0.002 0.000 1.176 38 A CA 0.723 52.782 52.037 0.037 0.000 0.628 38 A CB -0.453 18.588 19.000 0.068 0.000 0.816 38 A HN 0.202 nan 8.150 nan 0.000 0.444 39 L N -0.547 120.679 121.223 0.005 0.000 2.607 39 L HA 0.252 4.592 4.340 0.000 0.000 0.228 39 L C 0.585 177.491 176.870 0.060 0.000 1.123 39 L CA -0.445 54.374 54.840 -0.035 0.000 0.890 39 L CB -0.249 41.642 42.059 -0.281 0.000 1.103 39 L HN 0.359 nan 8.230 nan 0.000 0.468 40 L N 1.459 122.749 121.223 0.111 0.000 2.601 40 L HA -0.091 4.249 4.340 0.000 0.000 0.277 40 L C 0.598 177.363 176.870 -0.175 0.000 1.219 40 L CA 0.768 55.495 54.840 -0.188 0.000 0.915 40 L CB 0.044 42.011 42.059 -0.154 0.000 1.160 40 L HN 0.199 nan 8.230 nan 0.000 0.494 41 N N 4.030 122.594 118.700 -0.227 0.000 2.558 41 N HA 0.100 4.840 4.740 0.000 0.000 0.233 41 N C 0.583 176.007 175.510 -0.145 0.000 1.038 41 N CA -0.455 52.513 53.050 -0.137 0.000 0.934 41 N CB 0.480 38.913 38.487 -0.089 0.000 1.175 41 N HN 0.695 nan 8.380 nan 0.000 0.512 42 K N 0.875 121.205 120.400 -0.116 0.000 2.209 42 K HA -0.097 4.223 4.320 0.000 0.000 0.204 42 K C 1.436 177.984 176.600 -0.086 0.000 1.048 42 K CA 1.318 57.542 56.287 -0.105 0.000 0.940 42 K CB 0.150 32.598 32.500 -0.087 0.000 0.729 42 K HN 0.521 nan 8.250 nan 0.000 0.451 43 T N 0.782 115.293 114.554 -0.071 0.000 2.746 43 T HA -0.169 4.181 4.350 0.000 0.000 0.267 43 T C 1.822 176.485 174.700 -0.062 0.000 1.039 43 T CA 1.530 63.596 62.100 -0.057 0.000 1.142 43 T CB -0.129 68.713 68.868 -0.043 0.000 0.866 43 T HN 0.220 nan 8.240 nan 0.000 0.444 44 R N 0.987 121.445 120.500 -0.071 0.000 2.073 44 R HA 0.167 4.507 4.340 0.000 0.000 0.229 44 R C 2.310 178.555 176.300 -0.091 0.000 1.120 44 R CA 0.936 56.993 56.100 -0.072 0.000 0.967 44 R CB -0.885 29.371 30.300 -0.073 0.000 0.862 44 R HN 0.324 nan 8.270 nan 0.000 0.436 45 L N 0.605 121.756 121.223 -0.120 0.000 2.079 45 L HA -0.227 4.113 4.340 0.000 0.000 0.210 45 L C 2.196 179.009 176.870 -0.096 0.000 1.081 45 L CA 2.050 56.814 54.840 -0.127 0.000 0.752 45 L CB -0.399 41.574 42.059 -0.145 0.000 0.896 45 L HN 0.404 nan 8.230 nan 0.000 0.433 46 Q N 0.561 120.311 119.800 -0.084 0.000 2.084 46 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 46 Q C 2.029 177.986 176.000 -0.073 0.000 0.978 46 Q CA 1.973 57.732 55.803 -0.073 0.000 0.844 46 Q CB 0.015 28.715 28.738 -0.064 0.000 0.898 46 Q HN 0.429 nan 8.270 nan 0.000 0.426 47 K N -0.649 119.710 120.400 -0.068 0.000 2.116 47 K HA -0.038 4.282 4.320 0.000 0.000 0.203 47 K C 2.096 178.653 176.600 -0.072 0.000 1.052 47 K CA 1.105 57.353 56.287 -0.066 0.000 0.952 47 K CB 0.076 32.545 32.500 -0.052 0.000 0.729 47 K HN 0.200 nan 8.250 nan 0.000 0.446 48 Q N 0.769 120.528 119.800 -0.067 0.000 2.354 48 Q HA -0.029 4.311 4.340 0.000 0.000 0.203 48 Q C 0.214 176.177 176.000 -0.063 0.000 0.933 48 Q CA 0.671 56.440 55.803 -0.057 0.000 0.901 48 Q CB 0.034 28.748 28.738 -0.039 0.000 1.007 48 Q HN 0.176 nan 8.270 nan 0.000 0.495 49 D N 2.256 122.611 120.400 -0.075 0.000 2.608 49 D HA 0.010 4.650 4.640 0.000 0.000 0.224 49 D C -0.765 175.476 176.300 -0.098 0.000 1.123 49 D CA 0.046 54.003 54.000 -0.071 0.000 1.030 49 D CB -0.496 40.259 40.800 -0.075 0.000 1.093 49 D HN -0.066 nan 8.370 nan 0.000 0.497 50 N N 2.011 120.631 118.700 -0.134 0.000 2.511 50 N HA 0.131 4.871 4.740 0.000 0.000 0.249 50 N C -0.100 175.189 175.510 -0.368 0.000 0.971 50 N CA -0.489 52.417 53.050 -0.240 0.000 0.938 50 N CB 0.621 38.935 38.487 -0.288 0.000 1.131 50 N HN 0.027 nan 8.380 nan 0.000 0.505 51 R N 2.364 122.683 120.500 -0.301 0.000 2.568 51 R HA 0.246 4.586 4.340 0.000 0.000 0.288 51 R C -0.335 175.702 176.300 -0.437 0.000 1.077 51 R CA -0.232 55.712 56.100 -0.260 0.000 1.102 51 R CB -0.419 29.884 30.300 0.005 0.000 1.278 51 R HN 0.226 nan 8.270 nan 0.000 0.560 52 V N 1.983 121.440 119.914 -0.761 0.000 2.370 52 V HA 0.420 4.540 4.120 0.000 0.000 0.279 52 V C -0.642 174.925 176.094 -0.877 0.000 1.029 52 V CA -0.425 61.537 62.300 -0.565 0.000 0.870 52 V CB 1.042 32.593 31.823 -0.452 0.000 0.984 52 V HN 0.056 nan 8.190 nan 0.000 0.451 53 F N 3.725 123.665 119.950 -0.016 0.000 2.562 53 F HA 0.382 4.909 4.527 0.000 0.000 0.319 53 F C 0.754 176.661 175.800 0.179 0.000 1.154 53 F CA -1.030 57.038 58.000 0.113 0.000 0.931 53 F CB 1.736 40.762 39.000 0.043 0.000 1.198 53 F HN 0.570 nan 8.300 nan 0.000 0.444 54 N N -0.624 118.352 118.700 0.459 0.000 2.461 54 N HA 0.015 4.755 4.740 0.000 0.000 0.188 54 N C -0.288 175.269 175.510 0.079 0.000 1.134 54 N CA 0.185 53.337 53.050 0.170 0.000 0.878 54 N CB 0.059 38.540 38.487 -0.009 0.000 0.972 54 N HN 0.385 nan 8.380 nan 0.000 0.456 55 T N 0.828 115.446 114.554 0.106 0.000 3.133 55 T HA 0.403 4.753 4.350 0.000 0.000 0.368 55 T C -0.687 174.043 174.700 0.050 0.000 1.190 55 T CA -0.766 61.361 62.100 0.046 0.000 1.282 55 T CB 0.789 69.658 68.868 0.002 0.000 1.042 55 T HN 0.167 nan 8.240 nan 0.000 0.536 56 V N 0.477 120.421 119.914 0.050 0.000 2.769 56 V HA 0.852 4.972 4.120 0.000 0.000 0.312 56 V C 0.080 176.186 176.094 0.020 0.000 1.061 56 V CA -0.954 61.362 62.300 0.027 0.000 0.931 56 V CB 1.714 33.569 31.823 0.052 0.000 1.010 56 V HN 0.371 nan 8.190 nan 0.000 0.433 57 V N 3.923 123.842 119.914 0.008 0.000 2.924 57 V HA 0.437 4.557 4.120 0.000 0.000 0.305 57 V C 1.026 177.134 176.094 0.024 0.000 1.073 57 V CA 0.905 63.215 62.300 0.016 0.000 1.098 57 V CB 1.588 33.421 31.823 0.016 0.000 1.000 57 V HN 1.363 nan 8.190 nan 0.000 0.484 73 C N 1.899 121.131 119.300 -0.113 0.000 2.403 73 C HA -0.146 4.314 4.460 0.000 0.000 0.277 73 C C 2.655 177.675 174.990 0.051 0.000 1.248 73 C CA 1.413 60.313 59.018 -0.196 0.000 1.762 73 C CB -0.956 26.703 27.740 -0.134 0.000 2.014 73 C HN 0.744 nan 8.230 nan 0.000 0.486 74 W N 0.802 122.110 121.300 0.013 0.000 2.374 74 W HA -0.068 4.592 4.660 0.000 0.000 0.288 74 W C 1.734 178.385 176.519 0.219 0.000 1.218 74 W CA 0.742 58.169 57.345 0.137 0.000 1.245 74 W CB -1.586 27.987 29.460 0.188 0.000 1.126 74 W HN 0.287 nan 8.180 nan 0.000 0.545 75 L N -0.349 120.564 121.223 -0.517 0.000 2.056 75 L HA -0.168 4.172 4.340 0.000 0.000 0.207 75 L C 2.765 179.576 176.870 -0.100 0.000 1.078 75 L CA 1.322 55.873 54.840 -0.482 0.000 0.749 75 L CB -1.004 40.769 42.059 -0.477 0.000 0.901 75 L HN -0.233 nan 8.230 nan 0.000 0.433 76 F N 0.339 120.160 119.950 -0.216 0.000 2.102 76 F HA -0.166 4.361 4.527 0.000 0.000 0.298 76 F C 2.657 178.403 175.800 -0.090 0.000 1.105 76 F CA 0.944 58.865 58.000 -0.131 0.000 1.239 76 F CB -1.362 37.575 39.000 -0.105 0.000 0.991 76 F HN 0.001 nan 8.300 nan 0.000 0.474 77 A N 0.113 123.021 122.820 0.145 0.000 1.877 77 A HA -0.025 4.295 4.320 0.000 0.000 0.216 77 A C 2.454 180.199 177.584 0.267 0.000 1.186 77 A CA 1.944 54.062 52.037 0.135 0.000 0.620 77 A CB -1.341 17.625 19.000 -0.057 0.000 0.822 77 A HN 0.297 nan 8.150 nan 0.000 0.443 78 A N -0.437 122.500 122.820 0.195 0.000 1.933 78 A HA -0.072 4.248 4.320 0.000 0.000 0.218 78 A C 2.296 179.647 177.584 -0.389 0.000 1.175 78 A CA 2.358 54.262 52.037 -0.221 0.000 0.628 78 A CB -1.156 17.106 19.000 -1.230 0.000 0.814 78 A HN 0.771 nan 8.150 nan 0.000 0.444 79 T N -3.135 111.237 114.554 -0.302 0.000 3.100 79 T HA 0.017 4.367 4.350 0.000 0.000 0.253 79 T C 1.433 176.144 174.700 0.019 0.000 1.118 79 T CA 0.814 62.856 62.100 -0.096 0.000 1.058 79 T CB -0.369 68.462 68.868 -0.061 0.000 0.953 79 T HN 0.384 nan 8.240 nan 0.000 0.515 80 N N 1.750 120.471 118.700 0.035 0.000 2.094 80 N HA -0.190 4.550 4.740 0.000 0.000 0.191 80 N C 1.982 177.547 175.510 0.093 0.000 1.023 80 N CA 1.637 54.727 53.050 0.066 0.000 0.857 80 N CB -0.358 38.175 38.487 0.078 0.000 1.013 80 N HN 0.360 nan 8.380 nan 0.000 0.426 81 Q N 0.364 120.227 119.800 0.106 0.000 2.050 81 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 81 Q C 1.982 178.048 176.000 0.110 0.000 0.980 81 Q CA 1.417 57.284 55.803 0.106 0.000 0.840 81 Q CB -0.445 28.362 28.738 0.115 0.000 0.898 81 Q HN 0.501 nan 8.270 nan 0.000 0.424 82 L N -0.104 121.198 121.223 0.133 0.000 2.079 82 L HA -0.186 4.154 4.340 0.000 0.000 0.210 82 L C 2.690 179.656 176.870 0.161 0.000 1.081 82 L CA 1.667 56.592 54.840 0.143 0.000 0.752 82 L CB -0.557 41.618 42.059 0.194 0.000 0.896 82 L HN 0.265 nan 8.230 nan 0.000 0.433 83 R N 0.183 120.796 120.500 0.188 0.000 2.081 83 R HA -0.167 4.173 4.340 0.000 0.000 0.235 83 R C 2.291 178.736 176.300 0.242 0.000 1.131 83 R CA 1.212 57.484 56.100 0.287 0.000 0.960 83 R CB -0.025 30.381 30.300 0.176 0.000 0.856 83 R HN 0.190 nan 8.270 nan 0.000 0.436 84 L N 1.642 122.953 121.223 0.147 0.000 2.083 84 L HA -0.143 4.197 4.340 0.000 0.000 0.209 84 L C 1.828 178.735 176.870 0.062 0.000 1.083 84 L CA 1.574 56.476 54.840 0.104 0.000 0.752 84 L CB -1.435 40.673 42.059 0.082 0.000 0.899 84 L HN 0.223 nan 8.230 nan 0.000 0.433 85 N N -0.500 118.230 118.700 0.050 0.000 2.120 85 N HA -0.133 4.607 4.740 0.000 0.000 0.188 85 N C 1.966 177.447 175.510 -0.048 0.000 1.024 85 N CA 1.154 54.208 53.050 0.007 0.000 0.852 85 N CB -0.389 38.103 38.487 0.008 0.000 1.003 85 N HN 0.160 nan 8.380 nan 0.000 0.424 86 V N 1.427 121.287 119.914 -0.090 0.000 2.379 86 V HA -0.098 4.022 4.120 0.000 0.000 0.245 86 V C 2.441 178.382 176.094 -0.255 0.000 1.044 86 V CA 0.883 63.013 62.300 -0.283 0.000 1.036 86 V CB -0.514 30.910 31.823 -0.666 0.000 0.664 86 V HN 0.260 nan 8.190 nan 0.000 0.453 87 L N 0.137 121.291 121.223 -0.115 0.000 1.990 87 L HA -0.259 4.081 4.340 0.000 0.000 0.213 87 L C 2.784 179.640 176.870 -0.024 0.000 1.072 87 L CA 2.337 57.166 54.840 -0.018 0.000 0.755 87 L CB -0.461 41.652 42.059 0.090 0.000 0.889 87 L HN 0.514 nan 8.230 nan 0.000 0.432 88 S N -0.484 115.209 115.700 -0.012 0.000 2.343 88 S HA -0.274 4.196 4.470 0.000 0.000 0.219 88 S C 1.857 176.443 174.600 -0.023 0.000 1.033 88 S CA 1.751 59.947 58.200 -0.006 0.000 1.014 88 S CB -0.194 63.008 63.200 0.003 0.000 0.915 88 S HN 0.460 nan 8.310 nan 0.000 0.435 89 E N 0.761 120.937 120.200 -0.041 0.000 2.130 89 E HA -0.083 4.267 4.350 0.000 0.000 0.196 89 E C 1.539 178.126 176.600 -0.022 0.000 0.998 89 E CA 1.530 57.913 56.400 -0.029 0.000 0.806 89 E CB -0.301 29.384 29.700 -0.024 0.000 0.738 89 E HN 0.658 nan 8.360 nan 0.000 0.459 90 L N -0.089 121.092 121.223 -0.070 0.000 2.667 90 L HA 0.220 4.560 4.340 0.000 0.000 0.232 90 L C 0.424 177.268 176.870 -0.042 0.000 1.138 90 L CA 0.112 54.902 54.840 -0.083 0.000 0.921 90 L CB -0.460 41.452 42.059 -0.246 0.000 1.180 90 L HN 0.183 nan 8.230 nan 0.000 0.487 91 N N 1.326 120.016 118.700 -0.017 0.000 2.738 91 N HA -0.199 4.541 4.740 0.000 0.000 0.249 91 N C -0.732 174.807 175.510 0.049 0.000 1.047 91 N CA 0.419 53.480 53.050 0.019 0.000 0.707 91 N CB -1.193 37.309 38.487 0.026 0.000 0.937 91 N HN 0.316 nan 8.380 nan 0.000 0.545 92 L N -0.055 121.192 121.223 0.040 0.000 2.357 92 L HA 0.284 4.624 4.340 0.000 0.000 0.273 92 L C 1.708 178.640 176.870 0.104 0.000 1.080 92 L CA -0.669 54.223 54.840 0.086 0.000 0.803 92 L CB 1.231 43.339 42.059 0.082 0.000 1.174 92 L HN 0.206 nan 8.230 nan 0.000 0.443 93 K N 0.960 121.433 120.400 0.121 0.000 2.044 93 K HA 0.071 4.391 4.320 0.000 0.000 0.204 93 K C 0.032 176.706 176.600 0.123 0.000 1.049 93 K CA 1.000 57.351 56.287 0.106 0.000 0.945 93 K CB 0.430 32.987 32.500 0.095 0.000 0.724 93 K HN 0.608 nan 8.250 nan 0.000 0.440 94 E N -1.156 119.138 120.200 0.158 0.000 2.343 94 E HA 0.397 4.747 4.350 0.000 0.000 0.270 94 E C -1.772 175.000 176.600 0.286 0.000 0.895 94 E CA -0.834 55.670 56.400 0.172 0.000 0.767 94 E CB 2.329 32.105 29.700 0.127 0.000 1.248 94 E HN 0.016 nan 8.360 nan 0.000 0.440 95 F N 0.864 120.860 119.950 0.077 0.000 2.690 95 F HA 0.308 4.836 4.527 0.000 0.000 0.311 95 F C -1.784 174.036 175.800 0.033 0.000 1.111 95 F CA -0.274 57.776 58.000 0.083 0.000 1.003 95 F CB 1.575 40.636 39.000 0.102 0.000 1.283 95 F HN 0.380 nan 8.300 nan 0.000 0.442 96 E N 5.478 125.063 120.200 -1.025 0.000 2.292 96 E HA 0.481 4.831 4.350 0.000 0.000 0.272 96 E C -1.400 174.489 176.600 -1.184 0.000 0.881 96 E CA -0.880 55.027 56.400 -0.821 0.000 0.754 96 E CB 2.820 32.260 29.700 -0.433 0.000 1.201 96 E HN 0.560 nan 8.360 nan 0.000 0.425 97 L N 1.345 122.148 121.223 -0.700 0.000 2.439 97 L HA 0.249 4.589 4.340 0.000 0.000 0.261 97 L C 0.550 177.208 176.870 -0.353 0.000 1.153 97 L CA -0.263 54.328 54.840 -0.415 0.000 0.808 97 L CB 1.320 43.327 42.059 -0.085 0.000 1.126 97 L HN 0.407 nan 8.230 nan 0.000 0.460 98 S N 0.914 116.452 115.700 -0.269 0.000 2.422 98 S HA 0.111 4.581 4.470 0.000 0.000 0.283 98 S C 0.596 175.166 174.600 -0.051 0.000 1.163 98 S CA -0.480 57.624 58.200 -0.160 0.000 1.054 98 S CB 0.909 64.070 63.200 -0.065 0.000 0.967 98 S HN 0.640 nan 8.310 nan 0.000 0.499 99 Q N 4.101 123.801 119.800 -0.166 0.000 2.187 99 Q HA 0.121 4.461 4.340 0.000 0.000 0.199 99 Q C 2.400 178.453 176.000 0.088 0.000 0.957 99 Q CA 1.469 57.184 55.803 -0.147 0.000 0.857 99 Q CB -0.283 28.165 28.738 -0.484 0.000 0.929 99 Q HN 0.936 nan 8.270 nan 0.000 0.453 100 A N -0.060 122.831 122.820 0.117 0.000 1.948 100 A HA -0.262 4.058 4.320 0.000 0.000 0.220 100 A C 1.864 179.773 177.584 0.543 0.000 1.177 100 A CA 1.545 53.758 52.037 0.294 0.000 0.636 100 A CB -0.919 18.096 19.000 0.026 0.000 0.815 100 A HN 0.550 nan 8.150 nan 0.000 0.449 101 Y N 0.523 121.054 120.300 0.385 0.000 2.097 101 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 101 Y C 1.996 177.976 175.900 0.134 0.000 1.152 101 Y CA 2.128 60.342 58.100 0.190 0.000 1.136 101 Y CB -0.318 38.178 38.460 0.060 0.000 0.975 101 Y HN 0.230 nan 8.280 nan 0.000 0.498 102 L N -1.468 119.920 121.223 0.274 0.000 2.141 102 L HA -0.175 4.165 4.340 0.000 0.000 0.209 102 L C 2.298 179.290 176.870 0.203 0.000 1.094 102 L CA 1.134 56.084 54.840 0.183 0.000 0.763 102 L CB -0.738 41.440 42.059 0.199 0.000 0.908 102 L HN 0.267 nan 8.230 nan 0.000 0.437 103 F N 0.567 120.580 119.950 0.105 0.000 2.102 103 F HA -0.271 4.256 4.527 0.000 0.000 0.298 103 F C 2.322 178.200 175.800 0.129 0.000 1.105 103 F CA 1.218 59.301 58.000 0.137 0.000 1.239 103 F CB -0.541 38.566 39.000 0.178 0.000 0.991 103 F HN -0.035 nan 8.300 nan 0.000 0.474 104 F N -0.269 119.645 119.950 -0.060 0.000 2.075 104 F HA -0.273 4.254 4.527 0.000 0.000 0.297 104 F C 2.112 177.727 175.800 -0.308 0.000 1.113 104 F CA 1.924 59.786 58.000 -0.230 0.000 1.218 104 F CB -0.902 37.948 39.000 -0.249 0.000 0.984 104 F HN -0.019 nan 8.300 nan 0.000 0.472 105 Y N 0.345 120.601 120.300 -0.073 0.000 2.293 105 Y HA -0.169 4.381 4.550 0.000 0.000 0.291 105 Y C 2.281 178.058 175.900 -0.204 0.000 1.137 105 Y CA 1.421 59.328 58.100 -0.322 0.000 1.202 105 Y CB -1.271 36.584 38.460 -1.008 0.000 0.990 105 Y HN 0.216 nan 8.280 nan 0.000 0.537 106 D N 0.161 120.582 120.400 0.035 0.000 2.097 106 D HA -0.185 4.455 4.640 0.000 0.000 0.195 106 D C 2.172 178.445 176.300 -0.045 0.000 0.989 106 D CA 1.509 55.565 54.000 0.095 0.000 0.827 106 D CB -0.056 40.914 40.800 0.282 0.000 0.966 106 D HN 0.206 nan 8.370 nan 0.000 0.456 107 K N -0.261 119.988 120.400 -0.252 0.000 2.057 107 K HA -0.058 4.262 4.320 0.000 0.000 0.206 107 K C 2.319 178.731 176.600 -0.312 0.000 1.050 107 K CA 0.534 56.582 56.287 -0.398 0.000 0.935 107 K CB -0.236 31.789 32.500 -0.791 0.000 0.715 107 K HN 0.200 nan 8.250 nan 0.000 0.439 108 L N 1.163 122.204 121.223 -0.303 0.000 1.989 108 L HA -0.217 4.123 4.340 0.000 0.000 0.211 108 L C 2.190 179.068 176.870 0.013 0.000 1.071 108 L CA 1.652 56.412 54.840 -0.134 0.000 0.749 108 L CB -0.333 41.706 42.059 -0.033 0.000 0.890 108 L HN 0.328 nan 8.230 nan 0.000 0.431 109 E N 0.192 120.426 120.200 0.056 0.000 2.077 109 E HA -0.261 4.089 4.350 0.000 0.000 0.193 109 E C 2.111 178.780 176.600 0.116 0.000 0.989 109 E CA 1.298 57.768 56.400 0.117 0.000 0.800 109 E CB -0.112 29.672 29.700 0.140 0.000 0.746 109 E HN 0.534 nan 8.360 nan 0.000 0.452 110 K N 0.573 120.999 120.400 0.044 0.000 2.097 110 K HA -0.065 4.255 4.320 0.000 0.000 0.206 110 K C 2.186 178.860 176.600 0.123 0.000 1.049 110 K CA 1.089 57.413 56.287 0.061 0.000 0.933 110 K CB -0.130 32.349 32.500 -0.036 0.000 0.717 110 K HN 0.042 nan 8.250 nan 0.000 0.442 111 A N 1.681 124.521 122.820 0.033 0.000 1.902 111 A HA -0.249 4.071 4.320 0.000 0.000 0.217 111 A C 1.940 179.652 177.584 0.212 0.000 1.181 111 A CA 2.074 54.143 52.037 0.054 0.000 0.623 111 A CB -0.726 18.256 19.000 -0.030 0.000 0.818 111 A HN 0.359 nan 8.150 nan 0.000 0.443 112 N N -1.799 117.011 118.700 0.183 0.000 2.142 112 N HA -0.199 4.541 4.740 0.000 0.000 0.186 112 N C 1.594 177.229 175.510 0.208 0.000 1.023 112 N CA 1.742 54.904 53.050 0.187 0.000 0.852 112 N CB -0.447 38.133 38.487 0.156 0.000 0.998 112 N HN 0.506 nan 8.380 nan 0.000 0.424 113 Y N -0.070 120.294 120.300 0.108 0.000 2.165 113 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 113 Y C 2.034 178.000 175.900 0.111 0.000 1.155 113 Y CA 1.879 60.033 58.100 0.089 0.000 1.164 113 Y CB -0.703 37.805 38.460 0.080 0.000 0.978 113 Y HN 0.206 nan 8.280 nan 0.000 0.513 114 F N 0.117 120.157 119.950 0.150 0.000 2.126 114 F HA -0.279 4.249 4.527 0.000 0.000 0.299 114 F C 1.814 177.623 175.800 0.014 0.000 1.096 114 F CA 1.840 59.883 58.000 0.072 0.000 1.255 114 F CB -0.631 38.410 39.000 0.067 0.000 0.997 114 F HN 0.024 nan 8.300 nan 0.000 0.479 115 L N 0.088 121.323 121.223 0.020 0.000 2.042 115 L HA -0.249 4.091 4.340 0.000 0.000 0.210 115 L C 2.464 179.208 176.870 -0.211 0.000 1.076 115 L CA 1.887 56.656 54.840 -0.119 0.000 0.749 115 L CB -1.031 41.062 42.059 0.057 0.000 0.893 115 L HN 0.278 nan 8.230 nan 0.000 0.432 116 D N -0.491 119.803 120.400 -0.178 0.000 2.144 116 D HA -0.186 4.454 4.640 0.000 0.000 0.200 116 D C 2.115 178.243 176.300 -0.286 0.000 0.978 116 D CA 0.994 54.861 54.000 -0.222 0.000 0.833 116 D CB 0.194 40.844 40.800 -0.250 0.000 0.961 116 D HN 0.334 nan 8.370 nan 0.000 0.470 117 Q N 0.197 119.785 119.800 -0.353 0.000 2.135 117 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 117 Q C 2.315 178.150 176.000 -0.274 0.000 0.981 117 Q CA 0.570 56.199 55.803 -0.291 0.000 0.856 117 Q CB -0.039 28.581 28.738 -0.196 0.000 0.902 117 Q HN 0.463 nan 8.270 nan 0.000 0.425 118 I N -0.123 120.201 120.570 -0.409 0.000 2.353 118 I HA -0.161 4.009 4.170 0.000 0.000 0.248 118 I C 2.365 178.360 176.117 -0.203 0.000 1.119 118 I CA 0.684 61.772 61.300 -0.354 0.000 1.417 118 I CB -0.963 36.729 38.000 -0.514 0.000 1.078 118 I HN -0.036 nan 8.210 nan 0.000 0.421 119 V N 1.283 121.083 119.914 -0.189 0.000 2.358 119 V HA -0.217 3.903 4.120 0.000 0.000 0.246 119 V C 2.656 178.686 176.094 -0.107 0.000 1.047 119 V CA 2.017 64.241 62.300 -0.126 0.000 1.035 119 V CB -0.819 30.937 31.823 -0.112 0.000 0.658 119 V HN 0.553 nan 8.190 nan 0.000 0.452 120 S N 0.710 116.336 115.700 -0.123 0.000 2.481 120 S HA -0.104 4.366 4.470 0.000 0.000 0.231 120 S C 1.729 176.285 174.600 -0.074 0.000 0.996 120 S CA 1.184 59.325 58.200 -0.097 0.000 0.942 120 S CB -0.361 62.773 63.200 -0.110 0.000 0.768 120 S HN 0.705 nan 8.310 nan 0.000 0.520 121 S N 0.088 115.741 115.700 -0.077 0.000 2.572 121 S HA 0.612 5.082 4.470 0.000 0.000 0.228 121 S C 1.529 176.106 174.600 -0.038 0.000 0.963 121 S CA 0.039 58.212 58.200 -0.044 0.000 0.939 121 S CB 0.172 63.354 63.200 -0.029 0.000 0.804 121 S HN 0.628 nan 8.310 nan 0.000 0.480 122 A N 2.964 125.754 122.820 -0.050 0.000 2.125 122 A HA -0.120 4.200 4.320 0.000 0.000 0.219 122 A C 1.931 179.501 177.584 -0.022 0.000 1.156 122 A CA 1.455 53.469 52.037 -0.038 0.000 0.671 122 A CB -0.585 18.389 19.000 -0.044 0.000 0.794 122 A HN 0.761 nan 8.150 nan 0.000 0.459 123 D N -0.255 120.133 120.400 -0.020 0.000 2.317 123 D HA -0.093 4.547 4.640 0.000 0.000 0.211 123 D C 0.700 176.998 176.300 -0.004 0.000 0.966 123 D CA 0.387 54.380 54.000 -0.012 0.000 0.876 123 D CB -0.361 40.432 40.800 -0.013 0.000 0.927 123 D HN 0.585 nan 8.370 nan 0.000 0.519 124 Q N 0.751 120.550 119.800 -0.000 0.000 2.260 124 Q HA 0.173 4.513 4.340 0.000 0.000 0.238 124 Q C -0.278 175.728 176.000 0.011 0.000 0.948 124 Q CA -0.721 55.088 55.803 0.010 0.000 0.895 124 Q CB 1.100 29.852 28.738 0.022 0.000 1.218 124 Q HN 0.105 nan 8.270 nan 0.000 0.470 125 D N 1.107 121.516 120.400 0.014 0.000 2.400 125 D HA -0.062 4.578 4.640 0.000 0.000 0.238 125 D C 1.022 177.333 176.300 0.018 0.000 1.157 125 D CA 0.035 54.043 54.000 0.013 0.000 0.889 125 D CB 0.898 41.705 40.800 0.012 0.000 1.199 125 D HN 0.446 nan 8.370 nan 0.000 0.436 126 I N 1.756 122.336 120.570 0.017 0.000 2.264 126 I HA -0.278 3.892 4.170 0.000 0.000 0.248 126 I C 1.155 177.288 176.117 0.026 0.000 1.111 126 I CA 1.635 62.949 61.300 0.023 0.000 1.382 126 I CB -0.381 37.631 38.000 0.021 0.000 1.060 126 I HN 0.307 nan 8.210 nan 0.000 0.418 127 D N -0.114 120.297 120.400 0.019 0.000 2.319 127 D HA 0.045 4.685 4.640 0.000 0.000 0.230 127 D C 0.918 177.226 176.300 0.013 0.000 1.094 127 D CA 0.429 54.438 54.000 0.014 0.000 0.856 127 D CB -0.994 39.810 40.800 0.006 0.000 0.915 127 D HN 0.443 nan 8.370 nan 0.000 0.517 128 S N -0.721 114.993 115.700 0.024 0.000 2.584 128 S HA 0.109 4.579 4.470 0.000 0.000 0.270 128 S C 1.268 175.887 174.600 0.031 0.000 1.346 128 S CA -0.843 57.374 58.200 0.027 0.000 1.018 128 S CB 2.051 65.276 63.200 0.043 0.000 0.899 128 S HN 0.173 nan 8.310 nan 0.000 0.542 129 R N -0.272 120.233 120.500 0.008 0.000 2.091 129 R HA -0.109 4.231 4.340 0.000 0.000 0.238 129 R C 2.147 178.495 176.300 0.080 0.000 1.136 129 R CA 1.578 57.643 56.100 -0.059 0.000 0.959 129 R CB -0.571 29.610 30.300 -0.198 0.000 0.856 129 R HN 0.730 nan 8.270 nan 0.000 0.437 130 L N 0.286 121.642 121.223 0.222 0.000 2.056 130 L HA -0.101 4.239 4.340 0.000 0.000 0.207 130 L C 1.999 179.033 176.870 0.272 0.000 1.078 130 L CA 1.494 56.545 54.840 0.352 0.000 0.749 130 L CB -0.243 41.972 42.059 0.261 0.000 0.901 130 L HN -0.015 nan 8.230 nan 0.000 0.433 131 V N -0.599 119.411 119.914 0.161 0.000 2.453 131 V HA -0.197 3.923 4.120 0.000 0.000 0.247 131 V C 2.622 178.797 176.094 0.134 0.000 1.048 131 V CA 1.311 63.685 62.300 0.123 0.000 1.049 131 V CB -0.623 31.240 31.823 0.067 0.000 0.672 131 V HN 0.481 nan 8.190 nan 0.000 0.457 132 Q N -0.852 119.018 119.800 0.117 0.000 2.084 132 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 132 Q C 2.117 178.187 176.000 0.118 0.000 0.978 132 Q CA 1.902 57.758 55.803 0.089 0.000 0.844 132 Q CB -0.479 28.290 28.738 0.051 0.000 0.898 132 Q HN 0.776 nan 8.270 nan 0.000 0.426 133 Y N 1.196 121.542 120.300 0.078 0.000 2.145 133 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 133 Y C 2.124 178.119 175.900 0.158 0.000 1.145 133 Y CA 1.263 59.436 58.100 0.121 0.000 1.148 133 Y CB -0.368 38.236 38.460 0.240 0.000 0.981 133 Y HN 0.006 nan 8.280 nan 0.000 0.507 134 L N -0.414 120.948 121.223 0.233 0.000 2.079 134 L HA -0.280 4.060 4.340 0.000 0.000 0.210 134 L C 2.286 179.309 176.870 0.254 0.000 1.081 134 L CA 1.433 56.413 54.840 0.233 0.000 0.752 134 L CB -0.601 41.594 42.059 0.228 0.000 0.896 134 L HN 0.313 nan 8.230 nan 0.000 0.433 135 L N -1.078 120.259 121.223 0.189 0.000 2.313 135 L HA -0.068 4.272 4.340 0.000 0.000 0.214 135 L C 2.775 179.617 176.870 -0.046 0.000 1.119 135 L CA 0.496 55.416 54.840 0.133 0.000 0.809 135 L CB -0.659 41.471 42.059 0.119 0.000 0.933 135 L HN 0.194 nan 8.230 nan 0.000 0.449 136 A N 0.586 123.337 122.820 -0.114 0.000 1.865 136 A HA 0.028 4.348 4.320 0.000 0.000 0.217 136 A C 1.536 179.010 177.584 -0.183 0.000 1.191 136 A CA 1.813 53.755 52.037 -0.159 0.000 0.623 136 A CB -0.338 18.530 19.000 -0.219 0.000 0.826 136 A HN 0.365 nan 8.150 nan 0.000 0.444 137 A N -1.579 121.103 122.820 -0.231 0.000 3.453 137 A HA 0.536 4.856 4.320 0.000 0.000 0.262 137 A C -1.475 175.978 177.584 -0.219 0.000 1.026 137 A CA -0.226 51.686 52.037 -0.210 0.000 0.938 137 A CB 0.253 19.148 19.000 -0.173 0.000 1.246 137 A HN 0.242 nan 8.150 nan 0.000 0.546 138 P HA -0.107 nan 4.420 nan 0.000 0.221 138 P C 0.875 178.033 177.300 -0.237 0.000 1.145 138 P CA 1.960 64.892 63.100 -0.280 0.000 0.795 138 P CB -0.058 31.214 31.700 -0.714 0.000 0.775 139 T N -3.036 111.357 114.554 -0.269 0.000 3.355 139 T HA 0.245 4.595 4.350 0.000 0.000 0.276 139 T C 0.265 174.840 174.700 -0.207 0.000 1.003 139 T CA -0.767 61.177 62.100 -0.260 0.000 0.943 139 T CB -0.638 68.008 68.868 -0.370 0.000 1.158 139 T HN 0.249 nan 8.240 nan 0.000 0.513 140 E N 0.545 120.656 120.200 -0.147 0.000 2.392 140 E HA 0.167 4.517 4.350 0.000 0.000 0.259 140 E C -0.268 176.316 176.600 -0.026 0.000 1.108 140 E CA -0.634 55.711 56.400 -0.091 0.000 0.916 140 E CB 0.639 30.283 29.700 -0.093 0.000 0.989 140 E HN -0.010 nan 8.360 nan 0.000 0.432 141 D N 1.732 122.172 120.400 0.067 0.000 2.269 141 D HA 0.032 4.672 4.640 0.000 0.000 0.208 141 D C 0.852 177.286 176.300 0.224 0.000 0.963 141 D CA 1.014 55.165 54.000 0.253 0.000 0.864 141 D CB -0.435 40.536 40.800 0.285 0.000 0.936 141 D HN 0.562 nan 8.370 nan 0.000 0.505 142 G N -0.668 108.093 108.800 -0.065 0.000 2.569 142 G HA2 0.480 4.440 3.960 0.000 0.000 0.249 142 G HA3 0.480 4.440 3.960 0.000 0.000 0.249 142 G C 0.322 174.657 174.900 -0.941 0.000 1.216 142 G CA 0.142 44.991 45.100 -0.417 0.000 0.845 142 G HN 0.270 nan 8.290 nan 0.000 0.568 143 G N -0.903 106.782 108.800 -1.858 0.000 2.827 143 G HA2 0.591 4.551 3.960 0.000 0.000 0.296 143 G HA3 0.591 4.551 3.960 0.000 0.000 0.296 143 G C -1.387 172.983 174.900 -0.883 0.000 1.362 143 G CA -0.337 43.638 45.100 -1.875 0.000 0.809 143 G HN 0.631 nan 8.290 nan 0.000 0.522 144 Q N -1.765 117.791 119.800 -0.407 0.000 2.587 144 Q HA 0.364 4.704 4.340 0.000 0.000 0.293 144 Q C 0.003 176.171 176.000 0.280 0.000 1.083 144 Q CA -0.908 54.938 55.803 0.071 0.000 0.792 144 Q CB 2.056 30.816 28.738 0.036 0.000 1.484 144 Q HN 0.598 nan 8.270 nan 0.000 0.446 145 Y N 0.669 121.043 120.300 0.123 0.000 2.314 145 Y HA -0.206 4.344 4.550 0.000 0.000 0.293 145 Y C 2.150 178.142 175.900 0.152 0.000 1.129 145 Y CA 2.255 60.370 58.100 0.025 0.000 1.201 145 Y CB 0.362 38.625 38.460 -0.328 0.000 0.999 145 Y HN 0.674 nan 8.280 nan 0.000 0.541 146 S N -0.383 115.436 115.700 0.198 0.000 2.382 146 S HA -0.261 4.209 4.470 0.000 0.000 0.228 146 S C 1.926 176.564 174.600 0.063 0.000 1.027 146 S CA 1.514 59.775 58.200 0.102 0.000 0.991 146 S CB -0.626 62.592 63.200 0.030 0.000 0.823 146 S HN 0.543 nan 8.310 nan 0.000 0.469 147 M N 0.189 119.850 119.600 0.102 0.000 2.175 147 M HA 0.082 4.562 4.480 0.000 0.000 0.264 147 M C 1.992 178.464 176.300 0.286 0.000 1.063 147 M CA 1.587 56.971 55.300 0.139 0.000 1.119 147 M CB -0.451 32.186 32.600 0.061 0.000 1.377 147 M HN 0.452 nan 8.290 nan 0.000 0.415 148 F N 1.108 121.186 119.950 0.214 0.000 2.113 148 F HA -0.149 4.378 4.527 0.000 0.000 0.297 148 F C 1.782 177.525 175.800 -0.095 0.000 1.103 148 F CA 1.552 59.568 58.000 0.028 0.000 1.248 148 F CB -0.352 38.492 39.000 -0.261 0.000 0.999 148 F HN -0.048 nan 8.300 nan 0.000 0.475 149 L N 0.283 121.299 121.223 -0.344 0.000 2.083 149 L HA -0.247 4.093 4.340 0.000 0.000 0.209 149 L C 2.202 178.939 176.870 -0.223 0.000 1.083 149 L CA 1.210 55.834 54.840 -0.361 0.000 0.752 149 L CB -0.914 41.083 42.059 -0.104 0.000 0.899 149 L HN 0.191 nan 8.230 nan 0.000 0.433 150 N N 0.270 118.907 118.700 -0.105 0.000 2.104 150 N HA -0.167 4.573 4.740 0.000 0.000 0.190 150 N C 1.899 177.385 175.510 -0.040 0.000 1.024 150 N CA 1.290 54.309 53.050 -0.052 0.000 0.853 150 N CB -0.303 38.180 38.487 -0.007 0.000 1.008 150 N HN 0.289 nan 8.380 nan 0.000 0.424 151 L N -0.114 121.093 121.223 -0.028 0.000 2.044 151 L HA -0.044 4.296 4.340 0.000 0.000 0.205 151 L C 2.130 179.011 176.870 0.019 0.000 1.075 151 L CA 0.560 55.453 54.840 0.089 0.000 0.747 151 L CB -0.361 41.767 42.059 0.116 0.000 0.903 151 L HN -0.044 nan 8.230 nan 0.000 0.435 152 V N -0.103 119.666 119.914 -0.243 0.000 2.490 152 V HA -0.261 3.859 4.120 0.000 0.000 0.250 152 V C 2.411 178.448 176.094 -0.096 0.000 1.061 152 V CA 1.582 63.765 62.300 -0.195 0.000 1.064 152 V CB -0.619 30.933 31.823 -0.450 0.000 0.670 152 V HN 0.410 nan 8.190 nan 0.000 0.461 153 K N 0.136 120.459 120.400 -0.129 0.000 2.148 153 K HA -0.192 4.128 4.320 0.000 0.000 0.204 153 K C 2.233 178.755 176.600 -0.131 0.000 1.050 153 K CA 1.371 57.597 56.287 -0.103 0.000 0.942 153 K CB -0.089 32.353 32.500 -0.096 0.000 0.724 153 K HN 0.397 nan 8.250 nan 0.000 0.446 154 K N -0.442 119.839 120.400 -0.198 0.000 2.242 154 K HA -0.028 4.292 4.320 0.000 0.000 0.200 154 K C 1.022 177.294 176.600 -0.546 0.000 1.050 154 K CA 0.735 56.769 56.287 -0.422 0.000 0.981 154 K CB 0.322 32.432 32.500 -0.650 0.000 0.795 154 K HN 0.051 nan 8.250 nan 0.000 0.477 155 Y N -0.370 119.873 120.300 -0.094 0.000 2.444 155 Y HA 0.279 4.829 4.550 -0.000 0.000 0.252 155 Y C 1.111 177.130 175.900 0.199 0.000 1.091 155 Y CA 0.244 58.320 58.100 -0.041 0.000 1.276 155 Y CB 0.969 39.309 38.460 -0.199 0.000 1.170 155 Y HN 0.266 nan 8.280 nan 0.000 0.517 156 G N 1.189 110.148 108.800 0.264 0.000 2.562 156 G HA2 -0.257 3.703 3.960 0.000 0.000 0.250 156 G HA3 -0.257 3.703 3.960 0.000 0.000 0.250 156 G C -0.938 174.159 174.900 0.329 0.000 1.269 156 G CA -0.152 45.097 45.100 0.249 0.000 0.919 156 G HN 0.155 nan 8.290 nan 0.000 0.574 157 L N 0.063 121.423 121.223 0.228 0.000 2.465 157 L HA 0.815 5.155 4.340 0.000 0.000 0.257 157 L C 0.210 176.979 176.870 -0.169 0.000 0.988 157 L CA -1.032 53.865 54.840 0.095 0.000 0.827 157 L CB 2.253 44.468 42.059 0.260 0.000 1.397 157 L HN 0.999 nan 8.230 nan 0.000 0.410 158 I N -1.499 118.741 120.570 -0.550 0.000 2.969 158 I HA 0.692 4.862 4.170 0.000 0.000 0.307 158 I C -2.812 172.825 176.117 -0.801 0.000 1.149 158 I CA -2.687 58.056 61.300 -0.928 0.000 1.008 158 I CB 2.404 39.708 38.000 -1.159 0.000 1.232 158 I HN 0.219 nan 8.210 nan 0.000 0.435 159 P HA 0.104 nan 4.420 nan 0.000 0.269 159 P C 0.096 176.995 177.300 -0.668 0.000 1.209 159 P CA -0.226 62.336 63.100 -0.897 0.000 0.776 159 P CB 0.781 31.567 31.700 -1.524 0.000 0.876 160 K N 2.407 122.470 120.400 -0.561 0.000 2.152 160 K HA -0.209 4.111 4.320 0.000 0.000 0.206 160 K C 0.833 177.281 176.600 -0.254 0.000 1.048 160 K CA 1.568 57.638 56.287 -0.362 0.000 0.933 160 K CB -0.241 32.047 32.500 -0.353 0.000 0.721 160 K HN 0.384 nan 8.250 nan 0.000 0.447 161 D N 0.779 121.048 120.400 -0.218 0.000 2.271 161 D HA -0.174 4.467 4.640 0.000 0.000 0.207 161 D C 1.586 177.840 176.300 -0.077 0.000 0.983 161 D CA 0.966 54.938 54.000 -0.046 0.000 0.878 161 D CB 0.072 41.003 40.800 0.218 0.000 0.920 161 D HN 0.334 nan 8.370 nan 0.000 0.479 162 L N -1.525 119.567 121.223 -0.218 0.000 2.529 162 L HA 0.045 4.385 4.340 0.000 0.000 0.223 162 L C -0.094 176.767 176.870 -0.015 0.000 1.113 162 L CA 0.112 54.852 54.840 -0.167 0.000 0.861 162 L CB 0.341 42.161 42.059 -0.399 0.000 1.012 162 L HN -0.023 nan 8.230 nan 0.000 0.461 163 Y N 0.196 120.375 120.300 -0.203 0.000 2.364 163 Y HA 0.446 4.996 4.550 0.000 0.000 0.326 163 Y C 0.057 175.889 175.900 -0.114 0.000 1.178 163 Y CA -0.971 57.049 58.100 -0.134 0.000 1.422 163 Y CB 0.122 38.509 38.460 -0.121 0.000 1.178 163 Y HN -0.070 nan 8.280 nan 0.000 0.475 164 G N 1.465 110.084 108.800 -0.301 0.000 2.583 164 G HA2 0.251 4.211 3.960 0.000 0.000 0.280 164 G HA3 0.251 4.211 3.960 0.000 0.000 0.280 164 G C -0.621 174.109 174.900 -0.284 0.000 1.376 164 G CA -0.687 44.263 45.100 -0.251 0.000 1.043 164 G HN 0.492 nan 8.290 nan 0.000 0.538 165 D N 0.214 120.511 120.400 -0.172 0.000 2.676 165 D HA 0.179 4.819 4.640 0.000 0.000 0.239 165 D C 2.084 178.325 176.300 -0.098 0.000 1.213 165 D CA -0.116 53.809 54.000 -0.124 0.000 0.835 165 D CB 0.332 41.090 40.800 -0.070 0.000 1.009 165 D HN 0.154 nan 8.370 nan 0.000 0.479 166 L N 0.378 121.525 121.223 -0.127 0.000 1.989 166 L HA -0.032 4.308 4.340 0.000 0.000 0.211 166 L C -0.890 175.948 176.870 -0.053 0.000 1.071 166 L CA 0.855 55.642 54.840 -0.088 0.000 0.749 166 L CB -1.455 40.539 42.059 -0.108 0.000 0.890 166 L HN 0.151 nan 8.230 nan 0.000 0.431 167 P HA -0.075 nan 4.420 nan 0.000 0.271 167 P C 0.093 177.415 177.300 0.037 0.000 1.218 167 P CA 0.087 63.177 63.100 -0.015 0.000 0.780 167 P CB 0.345 32.014 31.700 -0.051 0.000 0.901 168 Y N 2.150 122.433 120.300 -0.029 0.000 2.114 168 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 168 Y C 2.108 178.032 175.900 0.039 0.000 1.165 168 Y CA 2.419 60.522 58.100 0.005 0.000 1.148 168 Y CB -0.738 37.729 38.460 0.013 0.000 0.972 168 Y HN 0.266 nan 8.280 nan 0.000 0.504 169 S N -0.717 115.015 115.700 0.053 0.000 2.447 169 S HA -0.178 4.292 4.470 0.000 0.000 0.233 169 S C 1.982 176.667 174.600 0.141 0.000 1.006 169 S CA 1.429 59.651 58.200 0.037 0.000 0.957 169 S CB -0.807 62.375 63.200 -0.030 0.000 0.773 169 S HN 0.804 nan 8.310 nan 0.000 0.507 170 T N 0.244 114.857 114.554 0.098 0.000 2.915 170 T HA -0.083 4.267 4.350 0.000 0.000 0.269 170 T C 1.624 176.284 174.700 -0.067 0.000 1.071 170 T CA 1.631 63.798 62.100 0.112 0.000 1.132 170 T CB -0.553 68.347 68.868 0.053 0.000 0.878 170 T HN 0.512 nan 8.240 nan 0.000 0.479 171 T N -2.100 112.383 114.554 -0.120 0.000 3.040 171 T HA 0.692 5.042 4.350 0.000 0.000 0.266 171 T C 0.499 175.071 174.700 -0.213 0.000 1.005 171 T CA -0.037 61.975 62.100 -0.147 0.000 0.906 171 T CB 0.395 69.196 68.868 -0.111 0.000 1.082 171 T HN 0.550 nan 8.240 nan 0.000 0.531 172 A N 1.439 124.069 122.820 -0.317 0.000 3.158 172 A HA 0.613 4.933 4.320 0.000 0.000 0.302 172 A C 1.012 178.482 177.584 -0.189 0.000 1.162 172 A CA -0.083 51.744 52.037 -0.349 0.000 0.824 172 A CB 0.153 18.739 19.000 -0.691 0.000 1.322 172 A HN 0.364 nan 8.150 nan 0.000 0.510 173 S N 0.441 116.154 115.700 0.021 0.000 2.522 173 S HA -0.095 4.375 4.470 0.000 0.000 0.227 173 S C 1.754 176.443 174.600 0.149 0.000 0.986 173 S CA 0.786 59.118 58.200 0.221 0.000 0.929 173 S CB -0.311 63.102 63.200 0.355 0.000 0.769 173 S HN 0.719 nan 8.310 nan 0.000 0.529 174 R N 1.885 122.426 120.500 0.069 0.000 2.096 174 R HA -0.181 4.159 4.340 0.000 0.000 0.240 174 R C 2.275 178.602 176.300 0.044 0.000 1.139 174 R CA 1.899 58.022 56.100 0.038 0.000 0.952 174 R CB -0.314 30.000 30.300 0.024 0.000 0.854 174 R HN 0.377 nan 8.270 nan 0.000 0.436 175 K N 0.165 120.625 120.400 0.101 0.000 2.057 175 K HA -0.189 4.131 4.320 0.000 0.000 0.206 175 K C 1.699 178.317 176.600 0.030 0.000 1.050 175 K CA 1.676 58.015 56.287 0.087 0.000 0.935 175 K CB -0.907 31.693 32.500 0.166 0.000 0.715 175 K HN 0.350 nan 8.250 nan 0.000 0.439 176 W N 2.190 123.344 121.300 -0.243 0.000 2.335 176 W HA -0.149 4.512 4.660 0.000 0.000 0.311 176 W C 1.561 177.859 176.519 -0.369 0.000 1.213 176 W CA 1.860 58.874 57.345 -0.551 0.000 1.274 176 W CB -0.894 28.262 29.460 -0.507 0.000 1.148 176 W HN 0.207 nan 8.180 nan 0.000 0.498 177 N N -0.252 118.324 118.700 -0.207 0.000 2.166 177 N HA -0.183 4.557 4.740 0.000 0.000 0.186 177 N C 2.002 177.357 175.510 -0.258 0.000 1.019 177 N CA 1.821 54.668 53.050 -0.338 0.000 0.856 177 N CB -0.981 37.374 38.487 -0.220 0.000 0.993 177 N HN 0.206 nan 8.380 nan 0.000 0.426 178 S N 0.720 116.324 115.700 -0.159 0.000 2.356 178 S HA 0.021 4.491 4.470 0.000 0.000 0.223 178 S C 2.082 176.597 174.600 -0.141 0.000 1.032 178 S CA 0.625 58.747 58.200 -0.129 0.000 1.005 178 S CB -0.185 62.972 63.200 -0.071 0.000 0.867 178 S HN 0.211 nan 8.310 nan 0.000 0.449 179 L N 0.995 122.140 121.223 -0.130 0.000 2.046 179 L HA -0.068 4.272 4.340 0.000 0.000 0.208 179 L C 2.488 179.259 176.870 -0.165 0.000 1.077 179 L CA 1.088 55.863 54.840 -0.108 0.000 0.747 179 L CB -0.535 41.492 42.059 -0.054 0.000 0.896 179 L HN 0.342 nan 8.230 nan 0.000 0.432 180 L N -1.020 120.055 121.223 -0.247 0.000 2.027 180 L HA -0.179 4.161 4.340 0.000 0.000 0.206 180 L C 2.633 179.315 176.870 -0.314 0.000 1.074 180 L CA 1.472 56.137 54.840 -0.292 0.000 0.745 180 L CB -0.984 40.815 42.059 -0.433 0.000 0.898 180 L HN 0.241 nan 8.230 nan 0.000 0.433 181 T N -1.050 113.316 114.554 -0.313 0.000 2.759 181 T HA -0.184 4.167 4.350 0.000 0.000 0.269 181 T C 1.897 176.433 174.700 -0.273 0.000 1.042 181 T CA 1.910 63.816 62.100 -0.323 0.000 1.140 181 T CB -0.269 68.431 68.868 -0.279 0.000 0.864 181 T HN 0.347 nan 8.240 nan 0.000 0.455 182 T N 1.804 116.229 114.554 -0.215 0.000 2.788 182 T HA -0.060 4.290 4.350 0.000 0.000 0.268 182 T C 2.084 176.648 174.700 -0.226 0.000 1.044 182 T CA 0.850 62.847 62.100 -0.173 0.000 1.139 182 T CB -0.064 68.728 68.868 -0.126 0.000 0.867 182 T HN 0.206 nan 8.240 nan 0.000 0.454 183 K N 0.917 121.128 120.400 -0.315 0.000 2.057 183 K HA 0.123 4.443 4.320 0.000 0.000 0.206 183 K C 2.292 178.472 176.600 -0.700 0.000 1.050 183 K CA 0.832 56.789 56.287 -0.551 0.000 0.935 183 K CB -0.619 31.522 32.500 -0.600 0.000 0.715 183 K HN 0.353 nan 8.250 nan 0.000 0.439 184 L N 0.389 121.334 121.223 -0.464 0.000 2.131 184 L HA -0.174 4.166 4.340 0.000 0.000 0.210 184 L C 2.517 179.383 176.870 -0.007 0.000 1.092 184 L CA 1.217 55.910 54.840 -0.244 0.000 0.759 184 L CB -0.288 41.473 42.059 -0.496 0.000 0.903 184 L HN 0.143 nan 8.230 nan 0.000 0.435 185 R N -0.337 120.102 120.500 -0.102 0.000 2.115 185 R HA -0.174 4.166 4.340 0.000 0.000 0.230 185 R C 2.215 178.560 176.300 0.074 0.000 1.111 185 R CA 1.195 57.317 56.100 0.037 0.000 0.976 185 R CB -0.197 30.085 30.300 -0.030 0.000 0.870 185 R HN 0.421 nan 8.270 nan 0.000 0.445 186 E N 0.403 120.598 120.200 -0.009 0.000 2.051 186 E HA -0.192 4.158 4.350 0.000 0.000 0.192 186 E C 1.423 178.171 176.600 0.247 0.000 0.991 186 E CA 1.083 57.518 56.400 0.058 0.000 0.799 186 E CB 0.007 29.688 29.700 -0.032 0.000 0.748 186 E HN 0.154 nan 8.360 nan 0.000 0.449 187 F N 1.172 121.177 119.950 0.092 0.000 2.126 187 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 187 F C 2.580 178.439 175.800 0.098 0.000 1.096 187 F CA 0.905 58.966 58.000 0.102 0.000 1.255 187 F CB -1.452 37.630 39.000 0.138 0.000 0.997 187 F HN 0.139 nan 8.300 nan 0.000 0.479 188 A N -0.256 122.772 122.820 0.347 0.000 1.908 188 A HA -0.264 4.056 4.320 0.000 0.000 0.218 188 A C 2.279 179.926 177.584 0.106 0.000 1.181 188 A CA 1.965 54.109 52.037 0.178 0.000 0.627 188 A CB -0.940 18.197 19.000 0.228 0.000 0.818 188 A HN 0.446 nan 8.150 nan 0.000 0.445 189 E N -0.902 119.373 120.200 0.124 0.000 2.047 189 E HA -0.154 4.196 4.350 0.000 0.000 0.191 189 E C 2.020 178.664 176.600 0.073 0.000 0.987 189 E CA 1.630 58.079 56.400 0.083 0.000 0.799 189 E CB -0.212 29.535 29.700 0.079 0.000 0.752 189 E HN 0.537 nan 8.360 nan 0.000 0.449 190 T N 1.718 116.335 114.554 0.105 0.000 2.699 190 T HA -0.181 4.169 4.350 0.000 0.000 0.268 190 T C 1.904 176.621 174.700 0.028 0.000 1.036 190 T CA 1.371 63.514 62.100 0.072 0.000 1.147 190 T CB -0.228 68.698 68.868 0.097 0.000 0.862 190 T HN 0.152 nan 8.240 nan 0.000 0.446 191 L N 0.097 121.335 121.223 0.025 0.000 2.027 191 L HA -0.069 4.271 4.340 0.000 0.000 0.206 191 L C 2.920 179.781 176.870 -0.015 0.000 1.074 191 L CA 1.444 56.276 54.840 -0.013 0.000 0.745 191 L CB -0.402 41.639 42.059 -0.030 0.000 0.898 191 L HN 0.147 nan 8.230 nan 0.000 0.433 192 R N -0.898 119.599 120.500 -0.006 0.000 2.096 192 R HA -0.115 4.225 4.340 0.000 0.000 0.235 192 R C 2.257 178.555 176.300 -0.002 0.000 1.127 192 R CA 1.739 57.833 56.100 -0.010 0.000 0.968 192 R CB -0.535 29.763 30.300 -0.004 0.000 0.861 192 R HN 0.307 nan 8.270 nan 0.000 0.440 193 T N 0.671 115.229 114.554 0.008 0.000 2.746 193 T HA -0.118 4.232 4.350 0.000 0.000 0.267 193 T C 1.899 176.599 174.700 0.000 0.000 1.039 193 T CA 1.417 63.522 62.100 0.008 0.000 1.142 193 T CB -0.164 68.714 68.868 0.017 0.000 0.866 193 T HN 0.379 nan 8.240 nan 0.000 0.444 194 A N 1.006 123.823 122.820 -0.004 0.000 1.968 194 A HA 0.130 4.450 4.320 0.000 0.000 0.217 194 A C 2.166 179.741 177.584 -0.015 0.000 1.169 194 A CA 0.908 52.939 52.037 -0.011 0.000 0.638 194 A CB -0.687 18.303 19.000 -0.018 0.000 0.812 194 A HN 0.480 nan 8.150 nan 0.000 0.446 195 L N -0.842 120.371 121.223 -0.018 0.000 2.465 195 L HA -0.104 4.236 4.340 0.000 0.000 0.224 195 L C 2.299 179.159 176.870 -0.016 0.000 1.145 195 L CA 0.843 55.671 54.840 -0.021 0.000 0.834 195 L CB -0.246 41.796 42.059 -0.028 0.000 0.944 195 L HN 0.363 nan 8.230 nan 0.000 0.451 196 K N -0.101 120.293 120.400 -0.011 0.000 2.103 196 K HA -0.134 4.186 4.320 0.000 0.000 0.204 196 K C 1.884 178.479 176.600 -0.008 0.000 1.052 196 K CA 1.093 57.376 56.287 -0.008 0.000 0.945 196 K CB 0.088 32.586 32.500 -0.004 0.000 0.722 196 K HN 0.324 nan 8.250 nan 0.000 0.443 197 E N 0.321 120.516 120.200 -0.008 0.000 2.060 197 E HA -0.037 4.313 4.350 0.000 0.000 0.189 197 E C 0.420 177.014 176.600 -0.010 0.000 0.974 197 E CA 0.672 57.068 56.400 -0.008 0.000 0.808 197 E CB 0.402 30.098 29.700 -0.006 0.000 0.768 197 E HN 0.182 nan 8.360 nan 0.000 0.453 198 R N 0.107 120.599 120.500 -0.013 0.000 2.797 198 R HA 0.399 4.739 4.340 0.000 0.000 0.251 198 R C -0.107 176.182 176.300 -0.018 0.000 1.107 198 R CA -0.550 55.541 56.100 -0.015 0.000 1.084 198 R CB 1.210 31.500 30.300 -0.017 0.000 1.205 198 R HN -0.096 nan 8.270 nan 0.000 0.515 199 S N -0.362 115.326 115.700 -0.019 0.000 2.632 199 S HA 0.300 4.770 4.470 0.000 0.000 0.271 199 S C 1.066 175.650 174.600 -0.026 0.000 1.260 199 S CA -0.087 58.100 58.200 -0.022 0.000 1.010 199 S CB 1.509 64.697 63.200 -0.020 0.000 0.965 199 S HN 0.662 nan 8.310 nan 0.000 0.534 200 A N 2.238 125.040 122.820 -0.030 0.000 1.969 200 A HA -0.050 4.270 4.320 0.000 0.000 0.218 200 A C 1.684 179.248 177.584 -0.034 0.000 1.169 200 A CA 1.594 53.609 52.037 -0.036 0.000 0.635 200 A CB -0.683 18.292 19.000 -0.043 0.000 0.810 200 A HN 0.972 nan 8.150 nan 0.000 0.445 201 D N -0.471 119.911 120.400 -0.030 0.000 2.336 201 D HA -0.064 4.576 4.640 0.000 0.000 0.229 201 D C -0.147 176.139 176.300 -0.024 0.000 1.061 201 D CA -0.079 53.905 54.000 -0.027 0.000 0.875 201 D CB -0.366 40.419 40.800 -0.025 0.000 0.904 201 D HN 0.347 nan 8.370 nan 0.000 0.525 202 D N 1.695 122.081 120.400 -0.024 0.000 2.424 202 D HA -0.077 4.563 4.640 0.000 0.000 0.244 202 D C 1.578 177.865 176.300 -0.022 0.000 1.134 202 D CA 0.183 54.170 54.000 -0.021 0.000 0.881 202 D CB 1.674 42.462 40.800 -0.020 0.000 1.191 202 D HN 0.071 nan 8.370 nan 0.000 0.445 203 S N 3.548 119.236 115.700 -0.019 0.000 2.419 203 S HA -0.202 4.268 4.470 0.000 0.000 0.235 203 S C 2.130 176.717 174.600 -0.021 0.000 1.019 203 S CA 0.668 58.857 58.200 -0.019 0.000 0.982 203 S CB -0.309 62.882 63.200 -0.015 0.000 0.789 203 S HN 0.653 nan 8.310 nan 0.000 0.490 204 I N 0.960 121.517 120.570 -0.021 0.000 2.315 204 I HA -0.100 4.070 4.170 0.000 0.000 0.248 204 I C 2.042 178.140 176.117 -0.031 0.000 1.117 204 I CA 0.811 62.097 61.300 -0.023 0.000 1.404 204 I CB -0.263 37.725 38.000 -0.020 0.000 1.071 204 I HN 0.293 nan 8.210 nan 0.000 0.419 205 I N -0.041 120.510 120.570 -0.033 0.000 2.286 205 I HA -0.156 4.014 4.170 0.000 0.000 0.245 205 I C 2.625 178.715 176.117 -0.045 0.000 1.104 205 I CA 1.256 62.532 61.300 -0.041 0.000 1.397 205 I CB -1.152 36.825 38.000 -0.039 0.000 1.072 205 I HN 0.041 nan 8.210 nan 0.000 0.417 206 V N 0.971 120.863 119.914 -0.037 0.000 2.332 206 V HA -0.277 3.843 4.120 0.000 0.000 0.248 206 V C 2.598 178.670 176.094 -0.037 0.000 1.055 206 V CA 2.333 64.612 62.300 -0.035 0.000 1.038 206 V CB -1.072 30.735 31.823 -0.028 0.000 0.651 206 V HN 0.425 nan 8.190 nan 0.000 0.450 207 T N 0.154 114.687 114.554 -0.035 0.000 2.737 207 T HA -0.147 4.203 4.350 0.000 0.000 0.265 207 T C 1.883 176.552 174.700 -0.052 0.000 1.038 207 T CA 1.533 63.612 62.100 -0.035 0.000 1.144 207 T CB -0.328 68.524 68.868 -0.028 0.000 0.866 207 T HN 0.236 nan 8.240 nan 0.000 0.434 208 L N 1.500 122.685 121.223 -0.064 0.000 2.012 208 L HA -0.038 4.302 4.340 0.000 0.000 0.210 208 L C 2.436 179.227 176.870 -0.132 0.000 1.073 208 L CA 1.735 56.517 54.840 -0.098 0.000 0.748 208 L CB -0.572 41.435 42.059 -0.088 0.000 0.891 208 L HN 0.114 nan 8.230 nan 0.000 0.431 209 R N -0.812 119.629 120.500 -0.099 0.000 2.120 209 R HA -0.187 4.153 4.340 0.000 0.000 0.234 209 R C 2.215 178.470 176.300 -0.075 0.000 1.123 209 R CA 1.476 57.519 56.100 -0.094 0.000 0.975 209 R CB -0.295 29.968 30.300 -0.062 0.000 0.866 209 R HN 0.533 nan 8.270 nan 0.000 0.446 210 E N 0.986 121.153 120.200 -0.055 0.000 2.072 210 E HA -0.198 4.152 4.350 0.000 0.000 0.190 210 E C 1.856 178.439 176.600 -0.029 0.000 0.982 210 E CA 0.969 57.352 56.400 -0.028 0.000 0.803 210 E CB 0.191 29.881 29.700 -0.018 0.000 0.755 210 E HN 0.366 nan 8.360 nan 0.000 0.453 211 Q N -0.269 119.494 119.800 -0.061 0.000 2.181 211 Q HA -0.177 4.163 4.340 0.000 0.000 0.205 211 Q C 2.154 178.090 176.000 -0.107 0.000 0.980 211 Q CA 1.539 57.304 55.803 -0.063 0.000 0.862 211 Q CB -0.082 28.606 28.738 -0.084 0.000 0.905 211 Q HN 0.399 nan 8.270 nan 0.000 0.429 212 M N 0.102 119.562 119.600 -0.234 0.000 2.156 212 M HA -0.178 4.302 4.480 0.000 0.000 0.264 212 M C 2.117 178.442 176.300 0.042 0.000 1.067 212 M CA 1.436 56.522 55.300 -0.357 0.000 1.131 212 M CB -0.096 32.159 32.600 -0.574 0.000 1.368 212 M HN 0.171 nan 8.290 nan 0.000 0.416 213 Q N -0.175 119.656 119.800 0.051 0.000 2.096 213 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 213 Q C 2.139 178.257 176.000 0.198 0.000 0.982 213 Q CA 1.540 57.422 55.803 0.133 0.000 0.850 213 Q CB -0.318 28.476 28.738 0.092 0.000 0.901 213 Q HN 0.451 nan 8.270 nan 0.000 0.422 214 R N 0.634 121.227 120.500 0.154 0.000 2.083 214 R HA -0.211 4.129 4.340 0.000 0.000 0.237 214 R C 2.079 178.536 176.300 0.261 0.000 1.137 214 R CA 1.640 57.863 56.100 0.205 0.000 0.951 214 R CB 0.016 30.394 30.300 0.130 0.000 0.851 214 R HN 0.093 nan 8.270 nan 0.000 0.434 215 E N 0.445 120.784 120.200 0.232 0.000 2.106 215 E HA -0.114 4.236 4.350 0.000 0.000 0.192 215 E C 1.800 178.572 176.600 0.285 0.000 0.984 215 E CA 1.263 57.830 56.400 0.278 0.000 0.806 215 E CB -0.117 29.815 29.700 0.388 0.000 0.750 215 E HN 0.399 nan 8.360 nan 0.000 0.458 216 I N -0.135 120.626 120.570 0.318 0.000 2.179 216 I HA -0.235 3.935 4.170 0.000 0.000 0.242 216 I C 2.076 178.304 176.117 0.185 0.000 1.088 216 I CA 1.087 62.524 61.300 0.228 0.000 1.357 216 I CB -0.333 37.800 38.000 0.221 0.000 1.051 216 I HN 0.140 nan 8.210 nan 0.000 0.409 217 F N 1.741 121.782 119.950 0.152 0.000 2.134 217 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 217 F C 2.716 178.638 175.800 0.204 0.000 1.097 217 F CA 1.669 59.773 58.000 0.173 0.000 1.264 217 F CB -0.402 38.702 39.000 0.173 0.000 1.001 217 F HN -0.134 nan 8.300 nan 0.000 0.479 218 R N 0.473 120.991 120.500 0.030 0.000 2.080 218 R HA -0.186 4.154 4.340 0.000 0.000 0.236 218 R C 2.377 178.669 176.300 -0.014 0.000 1.137 218 R CA 2.208 58.308 56.100 -0.000 0.000 0.943 218 R CB -0.759 29.617 30.300 0.127 0.000 0.846 218 R HN 0.408 nan 8.270 nan 0.000 0.431 219 L N 0.227 121.507 121.223 0.094 0.000 2.042 219 L HA -0.220 4.120 4.340 0.000 0.000 0.210 219 L C 2.748 179.821 176.870 0.337 0.000 1.076 219 L CA 1.422 56.387 54.840 0.208 0.000 0.749 219 L CB -0.315 41.868 42.059 0.206 0.000 0.893 219 L HN 0.356 nan 8.230 nan 0.000 0.432 220 M N -0.530 119.203 119.600 0.222 0.000 2.159 220 M HA -0.167 4.313 4.480 0.000 0.000 0.263 220 M C 2.447 178.889 176.300 0.236 0.000 1.063 220 M CA 1.978 57.510 55.300 0.387 0.000 1.110 220 M CB -0.400 32.248 32.600 0.078 0.000 1.374 220 M HN 0.384 nan 8.290 nan 0.000 0.411 221 S N 0.220 115.869 115.700 -0.084 0.000 2.555 221 S HA 0.001 4.471 4.470 0.000 0.000 0.230 221 S C 1.598 176.131 174.600 -0.111 0.000 0.978 221 S CA 0.484 58.611 58.200 -0.122 0.000 0.934 221 S CB -0.601 62.388 63.200 -0.352 0.000 0.766 221 S HN 0.486 nan 8.310 nan 0.000 0.533 222 L N -1.100 120.041 121.223 -0.137 0.000 2.240 222 L HA 0.196 4.536 4.340 0.000 0.000 0.211 222 L C 1.676 178.145 176.870 -0.668 0.000 1.106 222 L CA 0.971 55.574 54.840 -0.395 0.000 0.793 222 L CB -0.348 41.392 42.059 -0.531 0.000 0.927 222 L HN 0.319 nan 8.230 nan 0.000 0.446 223 F N -1.370 118.372 119.950 -0.346 0.000 2.678 223 F HA 0.270 4.797 4.527 0.000 0.000 0.291 223 F C 0.814 176.299 175.800 -0.526 0.000 1.123 223 F CA 0.238 57.868 58.000 -0.616 0.000 1.395 223 F CB 0.337 38.464 39.000 -1.456 0.000 1.121 223 F HN -0.123 nan 8.300 nan 0.000 0.592 224 M N -0.300 119.202 119.600 -0.164 0.000 2.470 224 M HA 0.241 4.721 4.480 0.000 0.000 0.285 224 M C -1.537 174.833 176.300 0.117 0.000 1.213 224 M CA -0.800 54.522 55.300 0.035 0.000 0.901 224 M CB 2.468 35.243 32.600 0.292 0.000 1.718 224 M HN -0.285 nan 8.290 nan 0.000 0.469 225 D N 1.959 122.383 120.400 0.039 0.000 2.313 225 D HA 0.350 4.990 4.640 0.000 0.000 0.247 225 D C -0.450 175.669 176.300 -0.301 0.000 1.094 225 D CA -0.213 53.773 54.000 -0.025 0.000 0.925 225 D CB 1.474 42.294 40.800 0.034 0.000 1.188 225 D HN 0.537 nan 8.370 nan 0.000 0.430 226 I N 1.390 121.760 120.570 -0.335 0.000 2.754 226 I HA 0.081 4.251 4.170 0.000 0.000 0.285 226 I C -2.122 173.651 176.117 -0.573 0.000 1.166 226 I CA -1.478 59.400 61.300 -0.703 0.000 1.417 226 I CB 0.824 38.803 38.000 -0.036 0.000 1.382 226 I HN 0.061 nan 8.210 nan 0.000 0.588 227 P HA -0.006 nan 4.420 nan 0.000 0.267 227 P C -2.040 175.110 177.300 -0.249 0.000 1.201 227 P CA -0.623 62.015 63.100 -0.770 0.000 0.775 227 P CB -0.033 31.334 31.700 -0.555 0.000 0.854 228 P HA -0.071 nan 4.420 nan 0.000 0.225 228 P C -0.059 177.260 177.300 0.031 0.000 1.148 228 P CA 1.243 64.332 63.100 -0.019 0.000 0.779 228 P CB 0.174 31.879 31.700 0.009 0.000 0.780 229 V N -4.534 115.417 119.914 0.060 0.000 2.971 229 V HA 0.451 4.571 4.120 0.000 0.000 0.309 229 V C -0.468 175.732 176.094 0.177 0.000 1.130 229 V CA -1.272 61.102 62.300 0.123 0.000 0.964 229 V CB 1.840 33.771 31.823 0.180 0.000 1.029 229 V HN -0.172 nan 8.190 nan 0.000 0.427 230 Q N 2.638 122.531 119.800 0.156 0.000 2.382 230 Q HA 0.331 4.671 4.340 0.000 0.000 0.229 230 Q C -1.801 174.308 176.000 0.182 0.000 1.006 230 Q CA -1.363 54.536 55.803 0.161 0.000 0.916 230 Q CB 0.983 29.777 28.738 0.094 0.000 1.235 230 Q HN 0.595 nan 8.270 nan 0.000 0.512 231 P HA -0.170 nan 4.420 nan 0.000 0.217 231 P C 0.194 177.560 177.300 0.111 0.000 1.148 231 P CA 1.399 64.596 63.100 0.161 0.000 0.828 231 P CB 0.281 32.015 31.700 0.056 0.000 0.783 232 N N -1.059 117.682 118.700 0.067 0.000 2.203 232 N HA 0.022 4.762 4.740 0.000 0.000 0.207 232 N C 0.276 175.813 175.510 0.045 0.000 1.130 232 N CA 0.067 53.143 53.050 0.043 0.000 0.861 232 N CB 0.593 39.088 38.487 0.014 0.000 1.005 232 N HN 0.324 nan 8.380 nan 0.000 0.507 233 E N 1.349 121.592 120.200 0.071 0.000 2.283 233 E HA 0.108 4.458 4.350 0.000 0.000 0.278 233 E C -0.493 176.147 176.600 0.066 0.000 1.027 233 E CA -0.398 56.043 56.400 0.068 0.000 0.843 233 E CB 0.940 30.694 29.700 0.089 0.000 1.062 233 E HN 0.065 nan 8.360 nan 0.000 0.401 234 Q N 3.079 122.891 119.800 0.020 0.000 2.314 234 Q HA 0.245 4.585 4.340 0.000 0.000 0.258 234 Q C -0.622 175.394 176.000 0.026 0.000 0.954 234 Q CA -0.232 55.535 55.803 -0.060 0.000 0.890 234 Q CB 0.666 29.364 28.738 -0.067 0.000 1.210 234 Q HN 0.387 nan 8.270 nan 0.000 0.410 235 F N -1.578 118.396 119.950 0.040 0.000 2.594 235 F HA 0.706 5.233 4.527 0.000 0.000 0.335 235 F C -0.242 175.604 175.800 0.076 0.000 1.058 235 F CA -1.100 56.920 58.000 0.033 0.000 0.981 235 F CB 1.109 40.095 39.000 -0.024 0.000 1.289 235 F HN 0.125 nan 8.300 nan 0.000 0.490 236 T N 1.457 116.257 114.554 0.410 0.000 2.792 236 T HA 0.318 4.668 4.350 0.000 0.000 0.280 236 T C -2.179 172.839 174.700 0.531 0.000 0.990 236 T CA -0.121 62.181 62.100 0.336 0.000 0.960 236 T CB 0.649 69.632 68.868 0.193 0.000 0.939 236 T HN 0.673 nan 8.240 nan 0.000 0.439 237 W N 3.939 125.427 121.300 0.313 0.000 2.647 237 W HA 0.501 5.162 4.660 0.000 0.000 0.328 237 W C -1.050 175.627 176.519 0.264 0.000 1.018 237 W CA -1.092 56.417 57.345 0.274 0.000 1.245 237 W CB 0.909 30.560 29.460 0.318 0.000 1.356 237 W HN 0.573 nan 8.180 nan 0.000 0.443 238 E N 5.634 125.795 120.200 -0.065 0.000 2.175 238 E HA 0.420 4.770 4.350 0.000 0.000 0.278 238 E C -1.067 175.264 176.600 -0.448 0.000 0.969 238 E CA -0.745 55.503 56.400 -0.254 0.000 0.796 238 E CB 1.727 31.361 29.700 -0.109 0.000 1.104 238 E HN 0.413 nan 8.360 nan 0.000 0.395 239 Y N -1.495 118.463 120.300 -0.570 0.000 2.689 239 Y HA 0.663 5.213 4.550 0.000 0.000 0.333 239 Y C -1.431 174.346 175.900 -0.205 0.000 1.190 239 Y CA -1.376 56.433 58.100 -0.485 0.000 1.063 239 Y CB 0.772 38.673 38.460 -0.932 0.000 1.294 239 Y HN 0.164 nan 8.280 nan 0.000 0.466 240 V N 2.744 122.697 119.914 0.064 0.000 2.448 240 V HA 0.308 4.428 4.120 0.000 0.000 0.295 240 V C -0.726 175.506 176.094 0.229 0.000 1.025 240 V CA -0.683 61.651 62.300 0.056 0.000 0.859 240 V CB 1.137 32.981 31.823 0.035 0.000 0.988 240 V HN 0.892 nan 8.190 nan 0.000 0.431 241 D N 3.711 124.258 120.400 0.245 0.000 2.414 241 D HA 0.107 4.747 4.640 0.000 0.000 0.251 241 D C 1.126 177.514 176.300 0.146 0.000 1.252 241 D CA -0.623 53.520 54.000 0.237 0.000 0.999 241 D CB 0.587 41.527 40.800 0.233 0.000 1.093 241 D HN 0.597 nan 8.370 nan 0.000 0.515 242 K N -0.912 119.559 120.400 0.118 0.000 2.519 242 K HA -0.123 4.197 4.320 0.000 0.000 0.196 242 K C -0.100 176.543 176.600 0.072 0.000 1.041 242 K CA 0.936 57.276 56.287 0.089 0.000 0.954 242 K CB -0.140 32.405 32.500 0.075 0.000 0.774 242 K HN 0.232 nan 8.250 nan 0.000 0.480 243 D N 1.062 121.509 120.400 0.078 0.000 2.340 243 D HA 0.045 4.685 4.640 0.000 0.000 0.217 243 D C -0.033 176.290 176.300 0.039 0.000 1.081 243 D CA 0.085 54.118 54.000 0.056 0.000 0.842 243 D CB 0.572 41.407 40.800 0.058 0.000 0.934 243 D HN 0.135 nan 8.370 nan 0.000 0.511 244 K N -0.595 119.829 120.400 0.041 0.000 3.548 244 K HA -0.144 4.176 4.320 0.000 0.000 0.296 244 K C 0.486 177.073 176.600 -0.021 0.000 1.324 244 K CA 0.507 56.803 56.287 0.014 0.000 0.976 244 K CB -1.231 31.272 32.500 0.004 0.000 1.294 244 K HN 0.132 nan 8.250 nan 0.000 0.464 245 K N 1.585 121.975 120.400 -0.015 0.000 2.270 245 K HA 0.364 4.684 4.320 0.000 0.000 0.276 245 K C 0.412 176.869 176.600 -0.239 0.000 1.023 245 K CA -0.248 55.969 56.287 -0.117 0.000 0.955 245 K CB 0.395 32.861 32.500 -0.057 0.000 0.975 245 K HN 0.156 nan 8.250 nan 0.000 0.471 246 I N 4.106 124.424 120.570 -0.421 0.000 2.498 246 I HA 0.265 4.435 4.170 0.000 0.000 0.301 246 I C 0.246 175.838 176.117 -0.876 0.000 0.984 246 I CA -0.585 60.423 61.300 -0.486 0.000 1.204 246 I CB 1.092 38.911 38.000 -0.302 0.000 1.362 246 I HN 0.509 nan 8.210 nan 0.000 0.471 247 H N 2.757 121.452 119.070 -0.625 0.000 3.008 247 H HA 0.446 5.002 4.556 0.000 0.000 0.354 247 H C -1.237 173.691 175.328 -0.667 0.000 1.252 247 H CA -0.712 54.940 56.048 -0.660 0.000 1.117 247 H CB 2.468 31.698 29.762 -0.886 0.000 1.857 247 H HN 0.370 nan 8.280 nan 0.000 0.547 248 T N 2.303 116.743 114.554 -0.189 0.000 2.879 248 T HA 0.456 4.806 4.350 0.000 0.000 0.290 248 T C 0.152 174.907 174.700 0.090 0.000 0.993 248 T CA -0.532 61.528 62.100 -0.067 0.000 0.975 248 T CB 1.135 69.987 68.868 -0.026 0.000 0.981 248 T HN 0.284 nan 8.240 nan 0.000 0.439 249 I N 2.735 123.434 120.570 0.216 0.000 2.404 249 I HA 0.473 4.643 4.170 0.000 0.000 0.293 249 I C -0.040 176.194 176.117 0.195 0.000 0.992 249 I CA -0.835 60.619 61.300 0.256 0.000 1.149 249 I CB 1.884 40.101 38.000 0.362 0.000 1.315 249 I HN 0.306 nan 8.210 nan 0.000 0.446 250 K N 4.673 125.128 120.400 0.092 0.000 2.323 250 K HA 0.655 4.975 4.320 0.000 0.000 0.259 250 K C -1.014 175.510 176.600 -0.127 0.000 0.947 250 K CA -0.215 56.054 56.287 -0.030 0.000 0.819 250 K CB 1.566 34.071 32.500 0.008 0.000 1.109 250 K HN 0.624 nan 8.250 nan 0.000 0.429 251 S N 1.675 117.086 115.700 -0.481 0.000 2.615 251 S HA 0.397 4.867 4.470 0.000 0.000 0.268 251 S C -1.256 172.883 174.600 -0.768 0.000 1.146 251 S CA -0.685 57.262 58.200 -0.421 0.000 0.818 251 S CB 1.197 64.339 63.200 -0.096 0.000 1.111 251 S HN 0.696 nan 8.310 nan 0.000 0.465 252 T N 0.355 114.746 114.554 -0.271 0.000 2.944 252 T HA 0.647 4.997 4.350 0.000 0.000 0.284 252 T C -2.306 172.509 174.700 0.192 0.000 1.010 252 T CA -1.775 60.282 62.100 -0.072 0.000 1.025 252 T CB 1.084 69.970 68.868 0.030 0.000 1.079 252 T HN 0.304 nan 8.240 nan 0.000 0.516 253 P HA 0.044 nan 4.420 nan 0.000 0.217 253 P C 1.682 179.156 177.300 0.288 0.000 1.150 253 P CA 0.791 64.093 63.100 0.336 0.000 0.832 253 P CB -0.045 31.796 31.700 0.235 0.000 0.787 254 L N -0.500 120.844 121.223 0.201 0.000 2.056 254 L HA -0.158 4.182 4.340 0.000 0.000 0.207 254 L C 2.609 179.562 176.870 0.138 0.000 1.078 254 L CA 1.517 56.441 54.840 0.141 0.000 0.749 254 L CB -0.804 41.300 42.059 0.074 0.000 0.901 254 L HN 0.042 nan 8.230 nan 0.000 0.433 255 E N 0.073 120.357 120.200 0.141 0.000 2.106 255 E HA -0.256 4.094 4.350 0.000 0.000 0.192 255 E C 2.216 178.946 176.600 0.217 0.000 0.984 255 E CA 1.040 57.513 56.400 0.120 0.000 0.806 255 E CB -0.079 29.674 29.700 0.089 0.000 0.750 255 E HN 0.394 nan 8.360 nan 0.000 0.458 256 F N 1.297 121.358 119.950 0.186 0.000 2.126 256 F HA -0.187 4.340 4.527 0.000 0.000 0.299 256 F C 2.238 178.171 175.800 0.221 0.000 1.096 256 F CA 1.710 59.896 58.000 0.311 0.000 1.255 256 F CB -0.268 38.938 39.000 0.343 0.000 0.997 256 F HN 0.102 nan 8.300 nan 0.000 0.479 257 A N -0.628 122.371 122.820 0.299 0.000 1.978 257 A HA -0.173 4.147 4.320 0.000 0.000 0.220 257 A C 2.189 179.803 177.584 0.050 0.000 1.170 257 A CA 2.178 54.313 52.037 0.164 0.000 0.636 257 A CB -0.966 18.131 19.000 0.161 0.000 0.810 257 A HN 0.504 nan 8.150 nan 0.000 0.448 258 S N -0.300 115.415 115.700 0.026 0.000 2.384 258 S HA 0.000 4.471 4.470 0.000 0.000 0.217 258 S C 1.859 176.399 174.600 -0.101 0.000 1.041 258 S CA 0.842 59.026 58.200 -0.027 0.000 0.948 258 S CB -0.428 62.758 63.200 -0.023 0.000 0.872 258 S HN 0.621 nan 8.310 nan 0.000 0.512 259 K N 0.544 120.851 120.400 -0.155 0.000 2.097 259 K HA -0.103 4.217 4.320 0.000 0.000 0.206 259 K C 1.474 177.755 176.600 -0.533 0.000 1.049 259 K CA 1.440 57.512 56.287 -0.359 0.000 0.933 259 K CB -0.218 31.987 32.500 -0.492 0.000 0.717 259 K HN 0.514 nan 8.250 nan 0.000 0.442 260 Y N -1.336 118.775 120.300 -0.316 0.000 2.559 260 Y HA 0.303 4.853 4.550 0.000 0.000 0.279 260 Y C 2.007 177.651 175.900 -0.427 0.000 1.117 260 Y CA 0.243 58.065 58.100 -0.462 0.000 1.263 260 Y CB 0.368 38.316 38.460 -0.854 0.000 1.230 260 Y HN 0.107 nan 8.280 nan 0.000 0.528 261 A N -0.098 122.577 122.820 -0.242 0.000 2.238 261 A HA 0.130 4.450 4.320 0.000 0.000 0.210 261 A C 0.969 178.535 177.584 -0.030 0.000 1.179 261 A CA 0.193 52.169 52.037 -0.103 0.000 0.827 261 A CB -0.119 18.881 19.000 -0.000 0.000 0.856 261 A HN 0.209 nan 8.150 nan 0.000 0.488 262 K N -1.246 119.120 120.400 -0.057 0.000 3.209 262 K HA -0.183 4.137 4.320 0.000 0.000 0.289 262 K C -0.035 176.571 176.600 0.010 0.000 1.191 262 K CA 0.568 56.835 56.287 -0.033 0.000 0.851 262 K CB -2.538 29.946 32.500 -0.026 0.000 1.242 262 K HN 0.562 nan 8.250 nan 0.000 0.480 263 L N 2.101 123.345 121.223 0.035 0.000 2.410 263 L HA 0.095 4.435 4.340 0.000 0.000 0.273 263 L C 0.126 177.021 176.870 0.041 0.000 1.144 263 L CA 0.420 55.301 54.840 0.068 0.000 0.863 263 L CB 0.488 42.603 42.059 0.094 0.000 1.140 263 L HN 0.058 nan 8.230 nan 0.000 0.463 264 D N 6.919 127.346 120.400 0.046 0.000 2.453 264 D HA 0.319 4.959 4.640 0.000 0.000 0.238 264 D C -1.963 174.360 176.300 0.038 0.000 1.088 264 D CA -2.056 51.959 54.000 0.025 0.000 0.854 264 D CB 1.945 42.754 40.800 0.014 0.000 1.076 264 D HN 0.252 nan 8.370 nan 0.000 0.533 265 P HA -0.014 nan 4.420 nan 0.000 0.228 265 P C 0.920 178.234 177.300 0.023 0.000 1.151 265 P CA 0.550 63.669 63.100 0.031 0.000 0.770 265 P CB 0.433 32.128 31.700 -0.007 0.000 0.786 266 S N -1.413 114.291 115.700 0.007 0.000 2.489 266 S HA -0.072 4.399 4.470 0.000 0.000 0.228 266 S C 1.823 176.409 174.600 -0.024 0.000 0.995 266 S CA 1.532 59.727 58.200 -0.008 0.000 0.934 266 S CB -0.886 62.309 63.200 -0.008 0.000 0.771 266 S HN 0.404 nan 8.310 nan 0.000 0.522 267 T N -0.446 114.102 114.554 -0.011 0.000 3.009 267 T HA 0.146 4.496 4.350 0.000 0.000 0.258 267 T C -2.406 172.253 174.700 -0.067 0.000 1.063 267 T CA -0.273 61.808 62.100 -0.033 0.000 1.139 267 T CB -1.240 67.622 68.868 -0.010 0.000 0.890 267 T HN 0.154 nan 8.240 nan 0.000 0.471 268 P HA 0.423 nan 4.420 nan 0.000 0.276 268 P C -0.560 176.622 177.300 -0.198 0.000 1.230 268 P CA -0.346 62.690 63.100 -0.107 0.000 0.776 268 P CB 1.333 33.019 31.700 -0.023 0.000 0.888 269 V N 0.094 119.843 119.914 -0.276 0.000 2.925 269 V HA 0.682 4.802 4.120 0.000 0.000 0.311 269 V C -0.571 175.428 176.094 -0.158 0.000 1.104 269 V CA -0.736 61.333 62.300 -0.384 0.000 0.954 269 V CB 2.282 33.586 31.823 -0.865 0.000 1.022 269 V HN 0.286 nan 8.190 nan 0.000 0.427 270 S N 4.435 120.143 115.700 0.013 0.000 2.442 270 S HA 0.745 5.215 4.470 0.000 0.000 0.297 270 S C -0.436 174.365 174.600 0.335 0.000 1.131 270 S CA -0.574 57.744 58.200 0.196 0.000 1.092 270 S CB 0.918 64.337 63.200 0.366 0.000 0.998 270 S HN 0.683 nan 8.310 nan 0.000 0.478 271 L N 3.707 125.087 121.223 0.262 0.000 2.334 271 L HA 0.667 5.007 4.340 0.000 0.000 0.272 271 L C -0.377 176.598 176.870 0.175 0.000 1.020 271 L CA -0.691 54.296 54.840 0.245 0.000 0.812 271 L CB 1.540 43.710 42.059 0.185 0.000 1.264 271 L HN 0.569 nan 8.230 nan 0.000 0.439 272 I N 1.828 122.475 120.570 0.128 0.000 2.894 272 I HA 0.280 4.450 4.170 0.000 0.000 0.302 272 I C -0.906 175.247 176.117 0.059 0.000 1.188 272 I CA -0.553 60.767 61.300 0.034 0.000 1.014 272 I CB 2.786 40.691 38.000 -0.158 0.000 1.242 272 I HN 0.607 nan 8.210 nan 0.000 0.430 273 N N 4.850 123.574 118.700 0.040 0.000 2.609 273 N HA 0.153 4.893 4.740 0.000 0.000 0.234 273 N C -1.608 174.006 175.510 0.172 0.000 1.001 273 N CA -0.230 52.857 53.050 0.062 0.000 0.926 273 N CB 0.647 39.077 38.487 -0.095 0.000 1.130 273 N HN 0.475 nan 8.380 nan 0.000 0.510 274 D N 4.920 125.463 120.400 0.238 0.000 2.462 274 D HA 0.269 4.909 4.640 0.000 0.000 0.249 274 D C -1.798 174.606 176.300 0.174 0.000 1.117 274 D CA -2.182 51.943 54.000 0.208 0.000 0.900 274 D CB 1.495 42.411 40.800 0.193 0.000 1.039 274 D HN 0.348 nan 8.370 nan 0.000 0.516 275 P HA -0.025 nan 4.420 nan 0.000 0.239 275 P C 0.991 178.207 177.300 -0.139 0.000 1.184 275 P CA 0.198 63.297 63.100 -0.002 0.000 0.760 275 P CB 0.244 31.980 31.700 0.060 0.000 0.884 276 R N -1.014 119.376 120.500 -0.183 0.000 2.189 276 R HA -0.027 4.313 4.340 0.000 0.000 0.223 276 R C 0.366 176.290 176.300 -0.627 0.000 1.092 276 R CA 0.831 56.684 56.100 -0.412 0.000 0.989 276 R CB -0.346 29.609 30.300 -0.575 0.000 0.876 276 R HN 0.490 nan 8.270 nan 0.000 0.457 277 H N -0.848 118.159 119.070 -0.105 0.000 2.771 277 H HA 0.301 4.857 4.556 -0.000 0.000 0.367 277 H C -2.359 172.820 175.328 -0.248 0.000 1.172 277 H CA -2.467 53.506 56.048 -0.125 0.000 1.186 277 H CB 1.288 31.018 29.762 -0.053 0.000 1.790 277 H HN -0.144 nan 8.280 nan 0.000 0.556 278 P HA -0.043 nan 4.420 nan 0.000 0.269 278 P C -0.875 176.358 177.300 -0.112 0.000 1.209 278 P CA 0.140 63.134 63.100 -0.177 0.000 0.776 278 P CB 0.522 32.185 31.700 -0.062 0.000 0.876 279 Y N 0.439 120.760 120.300 0.035 0.000 2.326 279 Y HA 0.385 4.935 4.550 0.000 0.000 0.333 279 Y C 2.071 177.979 175.900 0.013 0.000 1.240 279 Y CA 0.969 59.086 58.100 0.028 0.000 1.365 279 Y CB -0.096 38.378 38.460 0.022 0.000 1.289 279 Y HN 0.796 nan 8.280 nan 0.000 0.548 280 G N 0.945 109.855 108.800 0.184 0.000 2.175 280 G HA2 -0.243 3.718 3.960 0.000 0.000 0.244 280 G HA3 -0.243 3.718 3.960 0.000 0.000 0.244 280 G C 0.012 174.921 174.900 0.016 0.000 0.982 280 G CA -0.236 44.907 45.100 0.071 0.000 0.641 280 G HN 0.456 nan 8.290 nan 0.000 0.527 281 K N -0.240 120.179 120.400 0.032 0.000 2.156 281 K HA 0.799 5.119 4.320 0.000 0.000 0.250 281 K C 0.036 176.619 176.600 -0.029 0.000 0.955 281 K CA -0.928 55.351 56.287 -0.013 0.000 0.855 281 K CB 1.197 33.693 32.500 -0.007 0.000 1.101 281 K HN 0.057 nan 8.250 nan 0.000 0.434 282 L N 2.851 124.032 121.223 -0.071 0.000 2.375 282 L HA 0.469 4.809 4.340 0.000 0.000 0.271 282 L C -0.389 176.457 176.870 -0.040 0.000 1.107 282 L CA 0.033 54.831 54.840 -0.071 0.000 0.806 282 L CB 0.537 42.527 42.059 -0.115 0.000 1.146 282 L HN 0.534 nan 8.230 nan 0.000 0.447 283 I N 3.325 123.903 120.570 0.013 0.000 2.465 283 I HA 0.405 4.575 4.170 0.000 0.000 0.291 283 I C -0.395 175.706 176.117 -0.026 0.000 1.014 283 I CA -0.788 60.507 61.300 -0.010 0.000 1.093 283 I CB 1.897 39.948 38.000 0.085 0.000 1.267 283 I HN 0.490 nan 8.210 nan 0.000 0.431 284 K N 6.895 127.245 120.400 -0.083 0.000 2.426 284 K HA 0.498 4.818 4.320 0.000 0.000 0.254 284 K C -1.329 175.198 176.600 -0.121 0.000 0.936 284 K CA -0.660 55.556 56.287 -0.119 0.000 0.801 284 K CB 1.621 34.062 32.500 -0.098 0.000 1.139 284 K HN 0.426 nan 8.250 nan 0.000 0.424 285 I N 3.725 124.211 120.570 -0.141 0.000 2.301 285 I HA 0.063 4.233 4.170 0.000 0.000 0.292 285 I C 0.244 176.282 176.117 -0.131 0.000 1.046 285 I CA -0.455 60.770 61.300 -0.126 0.000 1.282 285 I CB 0.285 38.229 38.000 -0.094 0.000 1.409 285 I HN 0.768 nan 8.210 nan 0.000 0.484 286 D N 5.912 126.217 120.400 -0.158 0.000 2.488 286 D HA 0.010 4.651 4.640 0.000 0.000 0.238 286 D C 1.142 177.382 176.300 -0.099 0.000 1.138 286 D CA 0.530 54.448 54.000 -0.137 0.000 0.873 286 D CB 0.613 41.302 40.800 -0.184 0.000 1.183 286 D HN 0.523 nan 8.370 nan 0.000 0.458 287 R N -0.139 120.347 120.500 -0.022 0.000 4.070 287 R HA -0.274 4.066 4.340 0.000 0.000 0.439 287 R C 0.355 176.741 176.300 0.144 0.000 0.831 287 R CA 0.974 57.124 56.100 0.084 0.000 1.684 287 R CB -1.653 28.686 30.300 0.066 0.000 2.331 287 R HN 0.446 nan 8.270 nan 0.000 0.477 288 L N 1.186 122.424 121.223 0.025 0.000 2.654 288 L HA 0.276 4.616 4.340 0.000 0.000 0.271 288 L C 0.671 177.473 176.870 -0.113 0.000 1.169 288 L CA 1.837 56.665 54.840 -0.020 0.000 0.947 288 L CB 0.470 42.496 42.059 -0.054 0.000 1.232 288 L HN 0.309 nan 8.230 nan 0.000 0.486 289 G N 3.530 112.149 108.800 -0.300 0.000 2.548 289 G HA2 0.382 4.342 3.960 0.000 0.000 0.301 289 G HA3 0.382 4.342 3.960 0.000 0.000 0.301 289 G C -0.503 173.898 174.900 -0.832 0.000 1.349 289 G CA 0.085 44.837 45.100 -0.580 0.000 0.792 289 G HN 0.621 nan 8.290 nan 0.000 0.481 290 N N -2.433 115.876 118.700 -0.652 0.000 2.765 290 N HA 0.086 4.826 4.740 0.000 0.000 0.256 290 N C 0.125 175.529 175.510 -0.177 0.000 0.985 290 N CA 0.547 53.372 53.050 -0.375 0.000 0.980 290 N CB 0.369 38.797 38.487 -0.099 0.000 1.701 290 N HN 0.467 nan 8.380 nan 0.000 0.683 291 V N 3.222 123.102 119.914 -0.057 0.000 2.408 291 V HA 0.247 4.367 4.120 0.000 0.000 0.267 291 V C 0.278 176.486 176.094 0.190 0.000 1.047 291 V CA -0.874 61.477 62.300 0.086 0.000 0.937 291 V CB 0.618 32.479 31.823 0.063 0.000 0.999 291 V HN 0.316 nan 8.190 nan 0.000 0.472 292 L N 5.782 127.189 121.223 0.306 0.000 2.615 292 L HA 0.379 4.719 4.340 0.000 0.000 0.284 292 L C 1.294 178.250 176.870 0.143 0.000 1.237 292 L CA 1.835 56.842 54.840 0.278 0.000 0.905 292 L CB -0.093 42.045 42.059 0.132 0.000 1.149 292 L HN 1.020 nan 8.230 nan 0.000 0.499 293 G N 2.558 111.437 108.800 0.133 0.000 2.155 293 G HA2 -0.222 3.739 3.960 0.000 0.000 0.257 293 G HA3 -0.222 3.739 3.960 0.000 0.000 0.257 293 G C 0.552 175.482 174.900 0.050 0.000 0.983 293 G CA 0.342 45.481 45.100 0.065 0.000 0.676 293 G HN 1.233 nan 8.290 nan 0.000 0.528 294 G N -0.804 108.034 108.800 0.064 0.000 2.535 294 G HA2 0.506 4.466 3.960 0.000 0.000 0.282 294 G HA3 0.506 4.466 3.960 0.000 0.000 0.282 294 G C -0.142 174.766 174.900 0.014 0.000 1.350 294 G CA -0.016 45.096 45.100 0.021 0.000 1.039 294 G HN 0.254 nan 8.290 nan 0.000 0.509 295 D N -0.012 120.386 120.400 -0.003 0.000 2.362 295 D HA 0.421 5.061 4.640 0.000 0.000 0.242 295 D C 0.652 176.941 176.300 -0.018 0.000 1.132 295 D CA 0.206 54.202 54.000 -0.006 0.000 0.907 295 D CB 1.453 42.249 40.800 -0.006 0.000 1.195 295 D HN 0.453 nan 8.370 nan 0.000 0.429 296 A N 1.034 123.839 122.820 -0.025 0.000 2.287 296 A HA 0.347 4.667 4.320 0.000 0.000 0.273 296 A C -0.022 177.505 177.584 -0.095 0.000 1.091 296 A CA -0.644 51.362 52.037 -0.051 0.000 0.817 296 A CB 0.631 19.602 19.000 -0.048 0.000 1.069 296 A HN 0.358 nan 8.150 nan 0.000 0.492 297 V N 2.719 122.544 119.914 -0.149 0.000 2.405 297 V HA 0.214 4.334 4.120 0.000 0.000 0.264 297 V C -0.205 175.651 176.094 -0.396 0.000 1.048 297 V CA 0.241 62.379 62.300 -0.270 0.000 0.966 297 V CB -0.155 31.503 31.823 -0.274 0.000 1.015 297 V HN 0.529 nan 8.190 nan 0.000 0.477 298 I N 5.975 126.310 120.570 -0.392 0.000 2.545 298 I HA 0.539 4.709 4.170 0.000 0.000 0.292 298 I C -0.866 175.085 176.117 -0.278 0.000 1.040 298 I CA -0.604 60.528 61.300 -0.281 0.000 1.068 298 I CB 2.056 40.043 38.000 -0.022 0.000 1.251 298 I HN 0.491 nan 8.210 nan 0.000 0.424 299 Y N 4.816 125.190 120.300 0.122 0.000 2.545 299 Y HA 0.514 5.064 4.550 -0.000 0.000 0.348 299 Y C -0.313 175.662 175.900 0.126 0.000 1.002 299 Y CA -1.189 57.009 58.100 0.163 0.000 1.039 299 Y CB 1.809 40.341 38.460 0.120 0.000 1.271 299 Y HN 0.351 nan 8.280 nan 0.000 0.467 300 L N 3.201 124.630 121.223 0.344 0.000 2.257 300 L HA 0.485 4.825 4.340 0.000 0.000 0.290 300 L C -0.531 176.437 176.870 0.164 0.000 1.044 300 L CA -0.556 54.354 54.840 0.117 0.000 0.810 300 L CB 0.307 42.385 42.059 0.031 0.000 1.193 300 L HN 0.661 nan 8.230 nan 0.000 0.425 301 N N 3.984 122.772 118.700 0.146 0.000 2.452 301 N HA 0.436 5.176 4.740 0.000 0.000 0.266 301 N C -0.771 174.868 175.510 0.216 0.000 1.175 301 N CA 0.126 53.300 53.050 0.207 0.000 0.945 301 N CB 0.657 39.287 38.487 0.237 0.000 1.063 301 N HN 0.538 nan 8.380 nan 0.000 0.472 302 V N 0.075 120.058 119.914 0.114 0.000 3.160 302 V HA 0.655 4.775 4.120 0.000 0.000 0.310 302 V C -0.530 175.194 176.094 -0.617 0.000 1.181 302 V CA -1.193 61.031 62.300 -0.126 0.000 1.047 302 V CB 1.559 33.348 31.823 -0.058 0.000 1.068 302 V HN 0.660 nan 8.190 nan 0.000 0.441 303 D N 0.456 120.312 120.400 -0.908 0.000 2.377 303 D HA 0.218 4.858 4.640 0.000 0.000 0.245 303 D C 0.600 176.674 176.300 -0.377 0.000 1.196 303 D CA 0.080 53.508 54.000 -0.955 0.000 0.962 303 D CB 0.324 40.682 40.800 -0.738 0.000 1.127 303 D HN 0.627 nan 8.370 nan 0.000 0.471 304 N N -0.715 117.833 118.700 -0.253 0.000 2.244 304 N HA -0.169 4.571 4.740 0.000 0.000 0.183 304 N C 1.456 176.964 175.510 -0.003 0.000 1.016 304 N CA 0.681 53.665 53.050 -0.109 0.000 0.866 304 N CB 0.037 38.469 38.487 -0.092 0.000 0.980 304 N HN 0.697 nan 8.380 nan 0.000 0.430 305 E N 0.486 120.666 120.200 -0.034 0.000 2.051 305 E HA -0.181 4.169 4.350 0.000 0.000 0.192 305 E C 1.362 177.975 176.600 0.021 0.000 0.991 305 E CA 1.422 57.828 56.400 0.011 0.000 0.799 305 E CB 0.040 29.735 29.700 -0.009 0.000 0.748 305 E HN 0.194 nan 8.360 nan 0.000 0.449 306 T N 1.346 115.886 114.554 -0.022 0.000 2.746 306 T HA -0.168 4.182 4.350 0.000 0.000 0.267 306 T C 1.805 176.531 174.700 0.043 0.000 1.039 306 T CA 1.227 63.325 62.100 -0.002 0.000 1.142 306 T CB -0.285 68.559 68.868 -0.040 0.000 0.866 306 T HN 0.107 nan 8.240 nan 0.000 0.444 307 L N 0.988 122.244 121.223 0.054 0.000 2.046 307 L HA -0.064 4.276 4.340 0.000 0.000 0.208 307 L C 2.592 179.609 176.870 0.245 0.000 1.077 307 L CA 1.560 56.486 54.840 0.142 0.000 0.747 307 L CB -0.577 41.541 42.059 0.098 0.000 0.896 307 L HN 0.133 nan 8.230 nan 0.000 0.432 308 S N -0.828 115.040 115.700 0.279 0.000 2.383 308 S HA -0.180 4.290 4.470 0.000 0.000 0.227 308 S C 1.923 176.583 174.600 0.101 0.000 1.026 308 S CA 1.240 59.573 58.200 0.223 0.000 0.981 308 S CB -0.215 63.134 63.200 0.250 0.000 0.818 308 S HN 0.391 nan 8.310 nan 0.000 0.472 309 K N 0.960 121.409 120.400 0.082 0.000 2.057 309 K HA 0.043 4.363 4.320 0.000 0.000 0.207 309 K C 1.971 178.597 176.600 0.044 0.000 1.049 309 K CA 0.920 57.236 56.287 0.048 0.000 0.931 309 K CB -0.318 32.204 32.500 0.037 0.000 0.714 309 K HN 0.274 nan 8.250 nan 0.000 0.440 310 L N 0.451 121.708 121.223 0.057 0.000 2.083 310 L HA -0.196 4.144 4.340 0.000 0.000 0.209 310 L C 2.283 179.176 176.870 0.038 0.000 1.083 310 L CA 0.859 55.731 54.840 0.052 0.000 0.752 310 L CB -0.433 41.669 42.059 0.071 0.000 0.899 310 L HN 0.007 nan 8.230 nan 0.000 0.433 311 V N -0.805 119.125 119.914 0.027 0.000 2.295 311 V HA -0.254 3.866 4.120 0.000 0.000 0.246 311 V C 2.416 178.512 176.094 0.004 0.000 1.049 311 V CA 1.550 63.837 62.300 -0.022 0.000 1.024 311 V CB -0.246 31.477 31.823 -0.165 0.000 0.648 311 V HN 0.181 nan 8.190 nan 0.000 0.447 312 V N 0.072 119.999 119.914 0.022 0.000 2.343 312 V HA -0.311 3.809 4.120 0.000 0.000 0.247 312 V C 2.457 178.556 176.094 0.007 0.000 1.051 312 V CA 2.496 64.804 62.300 0.013 0.000 1.036 312 V CB -0.653 31.172 31.823 0.002 0.000 0.654 312 V HN 0.593 nan 8.190 nan 0.000 0.451 313 K N 0.113 120.521 120.400 0.013 0.000 2.057 313 K HA -0.222 4.098 4.320 0.000 0.000 0.207 313 K C 2.376 178.984 176.600 0.013 0.000 1.049 313 K CA 1.695 57.989 56.287 0.013 0.000 0.931 313 K CB -0.158 32.353 32.500 0.018 0.000 0.714 313 K HN 0.307 nan 8.250 nan 0.000 0.440 314 R N 0.607 121.117 120.500 0.016 0.000 2.092 314 R HA -0.054 4.286 4.340 0.000 0.000 0.231 314 R C 2.318 178.627 176.300 0.015 0.000 1.119 314 R CA 1.157 57.267 56.100 0.017 0.000 0.970 314 R CB -0.182 30.131 30.300 0.021 0.000 0.864 314 R HN 0.219 nan 8.270 nan 0.000 0.440 315 L N 0.352 121.581 121.223 0.010 0.000 2.131 315 L HA -0.188 4.152 4.340 0.000 0.000 0.210 315 L C 2.460 179.335 176.870 0.008 0.000 1.092 315 L CA 1.393 56.238 54.840 0.008 0.000 0.759 315 L CB -0.321 41.739 42.059 0.002 0.000 0.903 315 L HN 0.310 nan 8.230 nan 0.000 0.435 316 Q N -0.336 119.468 119.800 0.007 0.000 2.224 316 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 316 Q C 1.433 177.438 176.000 0.009 0.000 0.970 316 Q CA 0.849 56.656 55.803 0.006 0.000 0.865 316 Q CB -0.001 28.738 28.738 0.002 0.000 0.922 316 Q HN 0.451 nan 8.270 nan 0.000 0.445 317 N N 1.097 119.804 118.700 0.012 0.000 2.515 317 N HA -0.076 4.664 4.740 0.000 0.000 0.191 317 N C -0.257 175.263 175.510 0.016 0.000 1.182 317 N CA 0.385 53.443 53.050 0.013 0.000 0.879 317 N CB -0.010 38.486 38.487 0.015 0.000 0.984 317 N HN 0.218 nan 8.380 nan 0.000 0.453 318 N N 0.310 119.020 118.700 0.016 0.000 2.780 318 N HA -0.186 4.554 4.740 0.000 0.000 0.248 318 N C -1.382 174.143 175.510 0.025 0.000 1.102 318 N CA 0.774 53.836 53.050 0.020 0.000 0.697 318 N CB -1.040 37.459 38.487 0.020 0.000 1.028 318 N HN 0.275 nan 8.380 nan 0.000 0.554 319 K N -0.232 120.183 120.400 0.026 0.000 2.482 319 K HA 0.723 5.043 4.320 0.000 0.000 0.251 319 K C -0.170 176.452 176.600 0.037 0.000 0.936 319 K CA -0.289 56.019 56.287 0.035 0.000 0.791 319 K CB 1.677 34.199 32.500 0.037 0.000 1.213 319 K HN 0.232 nan 8.250 nan 0.000 0.428 320 A N 1.758 124.607 122.820 0.049 0.000 2.366 320 A HA 0.409 4.729 4.320 0.000 0.000 0.250 320 A C -0.285 177.346 177.584 0.078 0.000 1.099 320 A CA -0.226 51.843 52.037 0.054 0.000 0.794 320 A CB 0.410 19.451 19.000 0.067 0.000 1.056 320 A HN 0.390 nan 8.150 nan 0.000 0.499 321 V N 0.655 120.626 119.914 0.094 0.000 2.483 321 V HA 0.319 4.439 4.120 0.000 0.000 0.297 321 V C -0.579 175.683 176.094 0.280 0.000 1.027 321 V CA -0.379 62.005 62.300 0.141 0.000 0.855 321 V CB 1.144 32.999 31.823 0.054 0.000 0.995 321 V HN 0.762 nan 8.190 nan 0.000 0.424 322 F N 7.693 127.729 119.950 0.143 0.000 2.495 322 F HA 0.652 5.179 4.527 -0.000 0.000 0.365 322 F C -0.450 175.527 175.800 0.295 0.000 1.090 322 F CA -0.655 57.453 58.000 0.181 0.000 1.235 322 F CB 0.361 39.424 39.000 0.105 0.000 1.119 322 F HN 0.500 nan 8.300 nan 0.000 0.562 323 F N 3.586 123.477 119.950 -0.098 0.000 2.631 323 F HA 0.827 5.354 4.527 0.000 0.000 0.308 323 F C -0.770 174.981 175.800 -0.082 0.000 1.097 323 F CA -1.414 56.617 58.000 0.052 0.000 0.952 323 F CB 1.051 40.111 39.000 0.100 0.000 1.307 323 F HN 0.666 nan 8.300 nan 0.000 0.450 324 G N 0.848 109.686 108.800 0.062 0.000 2.452 324 G HA2 0.665 4.625 3.960 0.000 0.000 0.324 324 G HA3 0.665 4.625 3.960 0.000 0.000 0.324 324 G C -1.479 173.548 174.900 0.212 0.000 1.214 324 G CA -0.388 44.700 45.100 -0.021 0.000 0.947 324 G HN 1.277 nan 8.290 nan 0.000 0.478 325 S N -0.119 115.696 115.700 0.191 0.000 2.752 325 S HA 0.430 4.900 4.470 0.000 0.000 0.284 325 S C -0.980 173.913 174.600 0.488 0.000 1.189 325 S CA -0.908 57.562 58.200 0.450 0.000 0.835 325 S CB 1.404 64.883 63.200 0.465 0.000 1.192 325 S HN 0.829 nan 8.310 nan 0.000 0.506 326 H N 0.676 120.038 119.070 0.486 0.000 2.821 326 H HA 0.442 4.998 4.556 0.000 0.000 0.262 326 H C -0.661 174.833 175.328 0.277 0.000 1.402 326 H CA -0.264 56.025 56.048 0.402 0.000 1.293 326 H CB -0.186 29.887 29.762 0.520 0.000 1.533 326 H HN 0.564 nan 8.280 nan 0.000 0.528 327 T N 6.015 120.810 114.554 0.401 0.000 2.856 327 T HA 0.152 4.502 4.350 0.000 0.000 0.292 327 T C -2.053 172.750 174.700 0.171 0.000 0.980 327 T CA -1.268 60.915 62.100 0.139 0.000 1.091 327 T CB 1.468 70.195 68.868 -0.235 0.000 0.936 327 T HN 0.600 nan 8.240 nan 0.000 0.503 328 P HA 0.264 nan 4.420 nan 0.000 0.253 328 P C -0.317 176.920 177.300 -0.104 0.000 1.863 328 P CA -0.567 62.541 63.100 0.013 0.000 1.145 328 P CB 0.281 31.987 31.700 0.011 0.000 1.666 329 K N 0.703 120.955 120.400 -0.247 0.000 2.472 329 K HA 0.020 4.341 4.320 0.000 0.000 0.280 329 K C 0.365 176.834 176.600 -0.217 0.000 1.028 329 K CA 0.089 56.032 56.287 -0.574 0.000 1.045 329 K CB -0.406 31.535 32.500 -0.930 0.000 0.902 329 K HN 0.178 nan 8.250 nan 0.000 0.478 330 F N -0.581 119.226 119.950 -0.239 0.000 3.090 330 F HA -0.292 4.235 4.527 0.000 0.000 0.282 330 F C 0.547 176.621 175.800 0.456 0.000 0.923 330 F CA 0.701 58.746 58.000 0.075 0.000 0.977 330 F CB -1.570 37.578 39.000 0.247 0.000 0.954 330 F HN 0.548 nan 8.300 nan 0.000 0.695 331 M N 1.002 120.840 119.600 0.397 0.000 2.243 331 M HA 0.491 4.971 4.480 0.000 0.000 0.324 331 M C -0.757 175.871 176.300 0.546 0.000 1.031 331 M CA -0.634 54.928 55.300 0.437 0.000 0.949 331 M CB 1.400 34.160 32.600 0.266 0.000 1.615 331 M HN 0.050 nan 8.290 nan 0.000 0.430 332 D N 3.826 124.560 120.400 0.557 0.000 2.373 332 D HA 0.263 4.903 4.640 0.000 0.000 0.227 332 D C 0.454 176.932 176.300 0.298 0.000 1.091 332 D CA -0.151 54.120 54.000 0.451 0.000 0.840 332 D CB 1.250 42.199 40.800 0.248 0.000 1.060 332 D HN 0.661 nan 8.370 nan 0.000 0.502 333 K N 2.599 123.174 120.400 0.292 0.000 2.097 333 K HA -0.134 4.186 4.320 0.000 0.000 0.205 333 K C 1.657 178.304 176.600 0.078 0.000 1.050 333 K CA 0.760 57.203 56.287 0.262 0.000 0.938 333 K CB 0.201 32.835 32.500 0.225 0.000 0.718 333 K HN 0.290 nan 8.250 nan 0.000 0.442 334 K N 0.710 121.148 120.400 0.063 0.000 2.026 334 K HA -0.131 4.189 4.320 0.000 0.000 0.208 334 K C 1.999 178.568 176.600 -0.050 0.000 1.048 334 K CA 1.964 58.255 56.287 0.008 0.000 0.929 334 K CB 0.024 32.534 32.500 0.017 0.000 0.713 334 K HN 0.256 nan 8.250 nan 0.000 0.439 335 T N -3.573 110.944 114.554 -0.061 0.000 3.065 335 T HA 0.177 4.527 4.350 0.000 0.000 0.252 335 T C 1.079 175.664 174.700 -0.191 0.000 1.099 335 T CA 0.371 62.409 62.100 -0.105 0.000 1.063 335 T CB 0.388 69.201 68.868 -0.093 0.000 0.948 335 T HN 0.345 nan 8.240 nan 0.000 0.506 336 G N 0.800 109.411 108.800 -0.314 0.000 2.225 336 G HA2 -0.146 3.814 3.960 0.000 0.000 0.264 336 G HA3 -0.146 3.814 3.960 0.000 0.000 0.264 336 G C -0.170 174.580 174.900 -0.250 0.000 1.060 336 G CA -0.008 44.646 45.100 -0.744 0.000 0.833 336 G HN 0.737 nan 8.290 nan 0.000 0.498 337 V N 0.388 120.297 119.914 -0.008 0.000 2.604 337 V HA 0.758 4.878 4.120 0.000 0.000 0.305 337 V C 0.354 176.546 176.094 0.162 0.000 1.043 337 V CA -0.608 61.732 62.300 0.067 0.000 0.888 337 V CB 2.002 33.810 31.823 -0.025 0.000 0.995 337 V HN 0.355 nan 8.190 nan 0.000 0.429 338 M N 4.625 124.276 119.600 0.086 0.000 2.018 338 M HA 0.524 5.004 4.480 0.000 0.000 0.311 338 M C -1.335 174.986 176.300 0.035 0.000 0.928 338 M CA -0.138 55.097 55.300 -0.108 0.000 0.911 338 M CB 1.267 33.470 32.600 -0.660 0.000 1.447 338 M HN 0.637 nan 8.290 nan 0.000 0.407 339 D N 2.970 123.557 120.400 0.312 0.000 2.764 339 D HA 0.231 4.871 4.640 0.000 0.000 0.227 339 D C 0.391 176.913 176.300 0.370 0.000 1.347 339 D CA -0.561 53.621 54.000 0.302 0.000 0.953 339 D CB 1.243 42.116 40.800 0.122 0.000 1.476 339 D HN 0.689 nan 8.370 nan 0.000 0.585 340 I N 0.084 120.760 120.570 0.176 0.000 3.083 340 I HA 0.116 4.286 4.170 0.000 0.000 0.273 340 I C 0.470 176.457 176.117 -0.216 0.000 1.297 340 I CA 0.840 61.883 61.300 -0.427 0.000 1.452 340 I CB 0.146 37.780 38.000 -0.611 0.000 1.078 340 I HN 0.219 nan 8.210 nan 0.000 0.484 341 E N 0.558 120.785 120.200 0.045 0.000 2.548 341 E HA 0.102 4.452 4.350 0.000 0.000 0.206 341 E C 1.520 178.199 176.600 0.130 0.000 1.005 341 E CA -0.163 56.298 56.400 0.102 0.000 0.951 341 E CB 0.565 30.296 29.700 0.052 0.000 1.035 341 E HN 0.365 nan 8.360 nan 0.000 0.470 342 L N 0.456 121.749 121.223 0.118 0.000 2.201 342 L HA -0.022 4.319 4.340 0.000 0.000 0.212 342 L C 0.313 177.025 176.870 -0.263 0.000 1.105 342 L CA 1.129 55.843 54.840 -0.210 0.000 0.775 342 L CB 0.130 41.825 42.059 -0.607 0.000 0.913 342 L HN 0.108 nan 8.230 nan 0.000 0.440 343 W N 0.004 121.437 121.300 0.221 0.000 2.433 343 W HA 0.245 4.906 4.660 0.000 0.000 0.315 343 W C 0.393 177.004 176.519 0.154 0.000 1.087 343 W CA -0.906 56.553 57.345 0.191 0.000 1.205 343 W CB 0.624 30.297 29.460 0.354 0.000 1.288 343 W HN -0.104 nan 8.180 nan 0.000 0.504 344 N N 2.494 121.296 118.700 0.169 0.000 3.115 344 N HA -0.042 4.698 4.740 0.000 0.000 0.305 344 N C 0.788 176.329 175.510 0.052 0.000 1.305 344 N CA 0.100 53.207 53.050 0.095 0.000 1.154 344 N CB -0.484 38.016 38.487 0.021 0.000 1.454 344 N HN 0.300 nan 8.380 nan 0.000 0.551 345 Y N 0.365 120.797 120.300 0.221 0.000 2.224 345 Y HA -0.071 4.479 4.550 0.000 0.000 0.289 345 Y C -0.514 175.506 175.900 0.199 0.000 1.146 345 Y CA 1.143 59.372 58.100 0.215 0.000 1.182 345 Y CB -0.943 37.709 38.460 0.321 0.000 0.983 345 Y HN 0.337 nan 8.280 nan 0.000 0.524 346 P HA -0.177 nan 4.420 nan 0.000 0.219 346 P C 1.190 178.563 177.300 0.122 0.000 1.146 346 P CA 2.001 65.210 63.100 0.183 0.000 0.808 346 P CB -0.082 31.699 31.700 0.134 0.000 0.779 347 A N -0.225 122.649 122.820 0.091 0.000 2.119 347 A HA -0.075 4.245 4.320 0.000 0.000 0.217 347 A C 1.722 179.334 177.584 0.046 0.000 1.153 347 A CA 0.914 52.981 52.037 0.050 0.000 0.692 347 A CB -1.249 17.764 19.000 0.021 0.000 0.799 347 A HN 0.377 nan 8.150 nan 0.000 0.458 348 I N -5.121 115.489 120.570 0.066 0.000 3.889 348 I HA 0.534 4.704 4.170 0.000 0.000 0.332 348 I C 0.956 177.138 176.117 0.109 0.000 1.493 348 I CA 0.247 61.582 61.300 0.059 0.000 1.158 348 I CB -0.191 37.822 38.000 0.022 0.000 1.117 348 I HN 0.203 nan 8.210 nan 0.000 0.411 349 G N 1.697 110.568 108.800 0.118 0.000 2.198 349 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 349 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 349 G C -0.236 174.759 174.900 0.159 0.000 1.025 349 G CA 0.417 45.580 45.100 0.104 0.000 0.769 349 G HN 0.687 nan 8.290 nan 0.000 0.507 350 Y N 1.592 121.954 120.300 0.104 0.000 2.417 350 Y HA 0.601 5.151 4.550 0.000 0.000 0.336 350 Y C -0.101 175.870 175.900 0.119 0.000 0.961 350 Y CA -1.246 56.925 58.100 0.118 0.000 1.215 350 Y CB 0.656 39.252 38.460 0.227 0.000 1.120 350 Y HN 0.196 nan 8.280 nan 0.000 0.499 351 N N 6.303 124.894 118.700 -0.181 0.000 2.328 351 N HA 0.532 5.272 4.740 0.000 0.000 0.299 351 N C -1.602 173.753 175.510 -0.259 0.000 1.179 351 N CA -0.707 52.270 53.050 -0.121 0.000 0.793 351 N CB 2.473 40.935 38.487 -0.042 0.000 1.366 351 N HN 0.623 nan 8.380 nan 0.000 0.493 352 L N 2.330 123.480 121.223 -0.122 0.000 2.454 352 L HA 0.344 4.684 4.340 0.000 0.000 0.258 352 L C -1.232 175.608 176.870 -0.049 0.000 1.025 352 L CA -1.040 53.733 54.840 -0.110 0.000 0.901 352 L CB 1.544 43.590 42.059 -0.021 0.000 1.210 352 L HN 0.409 nan 8.230 nan 0.000 0.457 353 P HA -0.086 nan 4.420 nan 0.000 0.231 353 P C 0.444 177.717 177.300 -0.045 0.000 1.168 353 P CA 0.105 63.175 63.100 -0.049 0.000 0.779 353 P CB 0.504 32.170 31.700 -0.058 0.000 0.844 354 Q N 1.380 121.150 119.800 -0.050 0.000 2.247 354 Q HA -0.021 4.319 4.340 0.000 0.000 0.288 354 Q C 0.047 176.034 176.000 -0.023 0.000 1.079 354 Q CA 0.289 56.063 55.803 -0.048 0.000 0.932 354 Q CB 0.371 29.080 28.738 -0.049 0.000 1.133 354 Q HN 0.310 nan 8.270 nan 0.000 0.377 355 Q N 2.846 122.628 119.800 -0.031 0.000 2.396 355 Q HA 0.013 4.353 4.340 0.000 0.000 0.221 355 Q C 0.636 176.620 176.000 -0.028 0.000 1.025 355 Q CA -0.309 55.474 55.803 -0.033 0.000 0.946 355 Q CB 0.701 29.421 28.738 -0.031 0.000 1.224 355 Q HN 0.653 nan 8.270 nan 0.000 0.539 356 K N 0.757 121.120 120.400 -0.061 0.000 2.034 356 K HA -0.286 4.034 4.320 0.000 0.000 0.214 356 K C 1.881 178.492 176.600 0.018 0.000 1.051 356 K CA 1.887 58.137 56.287 -0.062 0.000 0.931 356 K CB -0.286 32.147 32.500 -0.112 0.000 0.715 356 K HN 0.698 nan 8.250 nan 0.000 0.446 357 A N 0.197 123.023 122.820 0.010 0.000 1.902 357 A HA -0.139 4.181 4.320 0.000 0.000 0.217 357 A C 2.183 179.796 177.584 0.049 0.000 1.181 357 A CA 2.134 54.178 52.037 0.011 0.000 0.623 357 A CB -0.584 18.397 19.000 -0.033 0.000 0.818 357 A HN 0.369 nan 8.150 nan 0.000 0.443 358 S N -0.933 114.806 115.700 0.065 0.000 2.406 358 S HA -0.073 4.397 4.470 0.000 0.000 0.228 358 S C 2.044 176.763 174.600 0.198 0.000 1.020 358 S CA 0.937 59.227 58.200 0.149 0.000 0.965 358 S CB -0.251 62.979 63.200 0.049 0.000 0.798 358 S HN 0.570 nan 8.310 nan 0.000 0.488 359 R N 0.618 121.192 120.500 0.124 0.000 2.096 359 R HA -0.002 4.338 4.340 0.000 0.000 0.235 359 R C 2.076 178.481 176.300 0.176 0.000 1.127 359 R CA 1.274 57.470 56.100 0.160 0.000 0.968 359 R CB -0.439 29.945 30.300 0.139 0.000 0.861 359 R HN 0.412 nan 8.270 nan 0.000 0.440 360 I N 0.075 120.723 120.570 0.130 0.000 2.202 360 I HA -0.261 3.909 4.170 0.000 0.000 0.242 360 I C 2.448 178.586 176.117 0.035 0.000 1.091 360 I CA 1.297 62.635 61.300 0.064 0.000 1.368 360 I CB -0.249 37.770 38.000 0.033 0.000 1.058 360 I HN 0.108 nan 8.210 nan 0.000 0.410 361 R N -0.139 120.396 120.500 0.059 0.000 2.115 361 R HA -0.140 4.200 4.340 0.000 0.000 0.230 361 R C 1.319 177.560 176.300 -0.099 0.000 1.111 361 R CA 1.252 57.340 56.100 -0.020 0.000 0.976 361 R CB -0.204 30.086 30.300 -0.015 0.000 0.870 361 R HN 0.330 nan 8.270 nan 0.000 0.445 362 Y N -0.218 120.115 120.300 0.054 0.000 2.537 362 Y HA 0.057 4.607 4.550 0.000 0.000 0.303 362 Y C 0.370 176.375 175.900 0.174 0.000 1.176 362 Y CA 0.106 58.260 58.100 0.090 0.000 1.273 362 Y CB -0.351 38.149 38.460 0.066 0.000 1.110 362 Y HN 0.176 nan 8.280 nan 0.000 0.518 363 H N -0.412 118.710 119.070 0.087 0.000 3.080 363 H HA -0.217 4.339 4.556 -0.000 0.000 0.254 363 H C 1.441 176.834 175.328 0.109 0.000 1.179 363 H CA 1.217 57.307 56.048 0.070 0.000 1.144 363 H CB -0.861 28.930 29.762 0.048 0.000 1.261 363 H HN 0.513 nan 8.280 nan 0.000 0.333 364 E N 0.029 120.387 120.200 0.263 0.000 2.166 364 E HA 0.197 4.547 4.350 0.000 0.000 0.192 364 E C 0.311 177.114 176.600 0.337 0.000 0.967 364 E CA 0.939 57.505 56.400 0.276 0.000 0.840 364 E CB 0.471 30.318 29.700 0.245 0.000 0.795 364 E HN 0.229 nan 8.360 nan 0.000 0.470 365 S N -0.529 115.337 115.700 0.277 0.000 2.548 365 S HA 0.771 5.241 4.470 0.000 0.000 0.286 365 S C -1.234 173.359 174.600 -0.012 0.000 1.098 365 S CA -0.758 57.655 58.200 0.355 0.000 0.930 365 S CB 0.548 64.108 63.200 0.599 0.000 1.070 365 S HN 0.289 nan 8.310 nan 0.000 0.480 366 L N 0.342 121.385 121.223 -0.301 0.000 2.838 366 L HA 0.657 4.997 4.340 0.000 0.000 0.266 366 L C -1.434 175.155 176.870 -0.467 0.000 1.040 366 L CA -1.217 53.345 54.840 -0.463 0.000 0.906 366 L CB 1.700 43.548 42.059 -0.352 0.000 1.501 366 L HN 0.534 nan 8.230 nan 0.000 0.407 367 M N 1.407 120.728 119.600 -0.465 0.000 2.180 367 M HA 0.331 4.811 4.480 0.000 0.000 0.358 367 M C 0.407 176.653 176.300 -0.091 0.000 1.233 367 M CA 0.060 55.247 55.300 -0.189 0.000 1.114 367 M CB 1.409 33.904 32.600 -0.176 0.000 1.594 367 M HN 0.921 nan 8.290 nan 0.000 0.467 368 T N -2.007 112.581 114.554 0.057 0.000 2.993 368 T HA 0.273 4.623 4.350 0.000 0.000 0.260 368 T C 0.437 175.159 174.700 0.036 0.000 0.939 368 T CA -0.028 62.124 62.100 0.088 0.000 0.886 368 T CB 0.341 69.398 68.868 0.315 0.000 1.209 368 T HN 0.711 nan 8.240 nan 0.000 0.518 369 H N -0.049 119.015 119.070 -0.011 0.000 3.017 369 H HA 0.700 5.256 4.556 0.000 0.000 0.346 369 H C -1.368 173.828 175.328 -0.219 0.000 1.286 369 H CA -0.909 55.093 56.048 -0.076 0.000 1.120 369 H CB 2.231 31.949 29.762 -0.073 0.000 1.860 369 H HN 0.362 nan 8.280 nan 0.000 0.542 370 A N 2.255 124.959 122.820 -0.193 0.000 2.350 370 A HA 0.760 5.080 4.320 0.000 0.000 0.324 370 A C -0.571 176.627 177.584 -0.643 0.000 1.118 370 A CA -0.462 51.247 52.037 -0.545 0.000 0.783 370 A CB 1.277 19.928 19.000 -0.580 0.000 1.236 370 A HN 0.594 nan 8.150 nan 0.000 0.457 371 M N 0.562 119.600 119.600 -0.937 0.000 3.053 371 M HA 0.533 5.013 4.480 0.000 0.000 0.281 371 M C -1.791 174.301 176.300 -0.348 0.000 1.304 371 M CA -0.768 54.126 55.300 -0.677 0.000 0.767 371 M CB 1.542 33.708 32.600 -0.723 0.000 1.730 371 M HN 0.448 nan 8.290 nan 0.000 0.437 372 L N 1.296 122.532 121.223 0.021 0.000 2.385 372 L HA 0.589 4.929 4.340 0.000 0.000 0.273 372 L C -1.010 176.005 176.870 0.242 0.000 0.990 372 L CA -0.248 54.705 54.840 0.188 0.000 0.821 372 L CB 1.798 43.905 42.059 0.080 0.000 1.279 372 L HN 0.478 nan 8.230 nan 0.000 0.412 373 I N 2.528 123.185 120.570 0.145 0.000 2.304 373 I HA 0.230 4.400 4.170 0.000 0.000 0.291 373 I C 0.822 176.916 176.117 -0.039 0.000 1.018 373 I CA -0.048 61.207 61.300 -0.075 0.000 1.260 373 I CB 1.402 39.212 38.000 -0.317 0.000 1.390 373 I HN 0.758 nan 8.210 nan 0.000 0.475 374 T N 1.003 115.516 114.554 -0.069 0.000 3.092 374 T HA 0.495 4.845 4.350 0.000 0.000 0.258 374 T C 0.405 175.039 174.700 -0.111 0.000 1.031 374 T CA -0.271 61.792 62.100 -0.062 0.000 0.925 374 T CB 0.322 69.164 68.868 -0.044 0.000 1.036 374 T HN 0.768 nan 8.240 nan 0.000 0.544 375 G N 0.099 108.796 108.800 -0.171 0.000 2.368 375 G HA2 0.495 4.455 3.960 0.000 0.000 0.293 375 G HA3 0.495 4.455 3.960 0.000 0.000 0.293 375 G C -1.174 173.600 174.900 -0.210 0.000 1.467 375 G CA -0.245 44.742 45.100 -0.189 0.000 0.804 375 G HN 1.010 nan 8.290 nan 0.000 0.535 376 C N -1.269 117.985 119.300 -0.076 0.000 3.318 376 C HA 0.907 5.367 4.460 0.000 0.000 0.322 376 C C -1.022 174.081 174.990 0.189 0.000 1.398 376 C CA -1.123 57.868 59.018 -0.046 0.000 1.339 376 C CB 1.113 28.716 27.740 -0.227 0.000 1.668 376 C HN 1.261 nan 8.230 nan 0.000 0.462 377 H N 0.054 119.143 119.070 0.032 0.000 2.646 377 H HA 0.730 5.286 4.556 0.000 0.000 0.328 377 H C -1.007 174.263 175.328 -0.097 0.000 0.998 377 H CA -0.222 55.828 56.048 0.003 0.000 1.225 377 H CB 1.452 31.190 29.762 -0.041 0.000 1.457 377 H HN 0.763 nan 8.280 nan 0.000 0.505 378 V N 4.727 124.410 119.914 -0.384 0.000 2.407 378 V HA 0.048 4.168 4.120 0.000 0.000 0.278 378 V C 0.160 176.058 176.094 -0.326 0.000 1.037 378 V CA -0.861 61.277 62.300 -0.270 0.000 0.900 378 V CB 1.256 32.968 31.823 -0.185 0.000 0.983 378 V HN 0.871 nan 8.190 nan 0.000 0.459 379 D N 3.795 124.088 120.400 -0.179 0.000 2.455 379 D HA -0.083 4.557 4.640 0.000 0.000 0.265 379 D C 0.694 176.922 176.300 -0.120 0.000 1.284 379 D CA 0.410 54.337 54.000 -0.121 0.000 0.944 379 D CB 0.354 41.122 40.800 -0.053 0.000 1.121 379 D HN 0.673 nan 8.370 nan 0.000 0.525 380 E N 3.325 123.446 120.200 -0.133 0.000 2.175 380 E HA -0.014 4.337 4.350 0.000 0.000 0.247 380 E C 0.014 176.584 176.600 -0.051 0.000 1.259 380 E CA 0.526 56.870 56.400 -0.093 0.000 0.969 380 E CB -0.168 29.490 29.700 -0.070 0.000 1.051 380 E HN 0.730 nan 8.360 nan 0.000 0.448 381 T N -0.779 113.746 114.554 -0.048 0.000 3.889 381 T HA -0.052 4.298 4.350 0.000 0.000 0.253 381 T C 0.211 174.893 174.700 -0.030 0.000 0.707 381 T CA 0.026 62.107 62.100 -0.032 0.000 1.140 381 T CB -0.252 68.601 68.868 -0.025 0.000 0.834 381 T HN 0.514 nan 8.240 nan 0.000 0.380 382 S N 0.300 115.981 115.700 -0.032 0.000 3.895 382 S HA 0.343 4.813 4.470 0.000 0.000 0.096 382 S C -0.469 174.116 174.600 -0.025 0.000 0.858 382 S CA -0.709 57.474 58.200 -0.027 0.000 0.827 382 S CB -0.366 62.822 63.200 -0.019 0.000 1.078 382 S HN 0.651 nan 8.310 nan 0.000 0.717 383 K N 0.458 120.837 120.400 -0.034 0.000 4.055 383 K HA 0.779 5.099 4.320 0.000 0.000 0.274 383 K C -0.346 176.235 176.600 -0.032 0.000 0.996 383 K CA -0.585 55.685 56.287 -0.028 0.000 1.764 383 K CB 0.277 32.761 32.500 -0.027 0.000 3.206 383 K HN 0.263 nan 8.250 nan 0.000 0.889 384 L N 0.261 121.461 121.223 -0.038 0.000 2.485 384 L HA 0.422 4.762 4.340 0.000 0.000 0.245 384 L C -2.576 174.251 176.870 -0.073 0.000 1.137 384 L CA -2.085 52.731 54.840 -0.039 0.000 0.954 384 L CB 2.015 44.069 42.059 -0.009 0.000 1.560 384 L HN 0.353 nan 8.230 nan 0.000 0.403 385 P HA 0.199 nan 4.420 nan 0.000 0.279 385 P C -0.233 176.966 177.300 -0.169 0.000 1.239 385 P CA -0.081 62.901 63.100 -0.196 0.000 0.789 385 P CB 1.238 32.748 31.700 -0.316 0.000 0.933 386 L N 1.689 122.810 121.223 -0.170 0.000 2.500 386 L HA 0.268 4.608 4.340 0.000 0.000 0.219 386 L C 1.247 178.061 176.870 -0.094 0.000 1.057 386 L CA 0.365 55.159 54.840 -0.077 0.000 0.854 386 L CB -0.142 41.920 42.059 0.005 0.000 1.078 386 L HN 0.514 nan 8.230 nan 0.000 0.480 387 R N -1.418 118.964 120.500 -0.197 0.000 2.690 387 R HA 0.482 4.822 4.340 0.000 0.000 0.269 387 R C -2.047 174.130 176.300 -0.203 0.000 1.037 387 R CA -0.792 55.274 56.100 -0.057 0.000 0.877 387 R CB 1.097 31.464 30.300 0.112 0.000 1.255 387 R HN -0.260 nan 8.270 nan 0.000 0.467 388 Y N -0.015 120.345 120.300 0.100 0.000 2.524 388 Y HA 0.529 5.079 4.550 0.000 0.000 0.344 388 Y C 0.057 175.782 175.900 -0.292 0.000 1.012 388 Y CA -1.133 56.890 58.100 -0.129 0.000 1.068 388 Y CB 2.090 40.375 38.460 -0.292 0.000 1.249 388 Y HN 0.435 nan 8.280 nan 0.000 0.468 389 R N 1.597 121.752 120.500 -0.575 0.000 2.265 389 R HA 0.723 5.063 4.340 0.000 0.000 0.319 389 R C -1.778 174.381 176.300 -0.234 0.000 1.006 389 R CA -0.397 55.285 56.100 -0.697 0.000 0.880 389 R CB 0.723 30.312 30.300 -1.185 0.000 1.077 389 R HN 0.600 nan 8.270 nan 0.000 0.454 390 V N 4.002 123.880 119.914 -0.060 0.000 2.680 390 V HA 0.381 4.501 4.120 0.000 0.000 0.309 390 V C -0.624 175.513 176.094 0.072 0.000 1.052 390 V CA -0.751 61.575 62.300 0.043 0.000 0.908 390 V CB 2.071 33.962 31.823 0.113 0.000 1.001 390 V HN 0.840 nan 8.190 nan 0.000 0.431 391 E N 2.861 123.084 120.200 0.038 0.000 2.266 391 E HA 0.503 4.853 4.350 0.000 0.000 0.268 391 E C -1.057 175.481 176.600 -0.104 0.000 0.879 391 E CA -0.732 55.676 56.400 0.015 0.000 0.762 391 E CB 2.462 32.175 29.700 0.022 0.000 1.199 391 E HN 0.868 nan 8.360 nan 0.000 0.422 392 N N -0.749 117.852 118.700 -0.165 0.000 3.100 392 N HA 0.274 5.015 4.740 0.000 0.000 0.344 392 N C -0.541 174.819 175.510 -0.250 0.000 1.413 392 N CA -0.803 52.009 53.050 -0.397 0.000 0.752 392 N CB 0.795 38.788 38.487 -0.823 0.000 1.519 392 N HN 0.251 nan 8.380 nan 0.000 0.620 393 S N -2.434 113.030 115.700 -0.393 0.000 2.499 393 S HA 0.286 4.756 4.470 0.000 0.000 0.238 393 S C -0.989 173.604 174.600 -0.011 0.000 1.205 393 S CA -0.774 57.318 58.200 -0.180 0.000 1.203 393 S CB -0.800 62.166 63.200 -0.391 0.000 0.954 393 S HN 0.577 nan 8.310 nan 0.000 0.484 394 W N 1.923 123.198 121.300 -0.042 0.000 2.926 394 W HA 0.589 5.249 4.660 -0.000 0.000 0.419 394 W C 1.019 177.547 176.519 0.015 0.000 0.993 394 W CA -0.491 56.839 57.345 -0.025 0.000 2.025 394 W CB -0.363 29.100 29.460 0.005 0.000 1.152 394 W HN 0.794 nan 8.180 nan 0.000 0.659 395 G N 2.280 111.215 108.800 0.225 0.000 2.716 395 G HA2 -0.276 3.684 3.960 0.000 0.000 0.686 395 G HA3 -0.276 3.684 3.960 0.000 0.000 0.686 395 G C 0.790 175.779 174.900 0.150 0.000 1.337 395 G CA -0.198 44.995 45.100 0.155 0.000 0.829 395 G HN 0.076 nan 8.290 nan 0.000 0.599 396 K N 0.060 120.523 120.400 0.106 0.000 2.574 396 K HA -0.027 4.293 4.320 0.000 0.000 0.193 396 K C 0.818 177.467 176.600 0.081 0.000 1.035 396 K CA 1.905 58.246 56.287 0.090 0.000 0.982 396 K CB 0.114 32.654 32.500 0.066 0.000 0.795 396 K HN 0.558 nan 8.250 nan 0.000 0.491 397 D N 0.786 121.238 120.400 0.088 0.000 2.350 397 D HA -0.019 4.621 4.640 0.000 0.000 0.213 397 D C 0.077 176.426 176.300 0.083 0.000 1.031 397 D CA 0.204 54.244 54.000 0.066 0.000 0.861 397 D CB 0.487 41.316 40.800 0.047 0.000 0.926 397 D HN 0.193 nan 8.370 nan 0.000 0.520 398 S N -0.553 115.239 115.700 0.154 0.000 2.617 398 S HA 0.510 4.980 4.470 0.000 0.000 0.283 398 S C 0.933 175.619 174.600 0.143 0.000 1.189 398 S CA 0.230 58.568 58.200 0.230 0.000 1.036 398 S CB 1.219 64.714 63.200 0.491 0.000 1.014 398 S HN 0.357 nan 8.310 nan 0.000 0.522 399 G N 3.460 112.245 108.800 -0.025 0.000 2.602 399 G HA2 -0.300 3.660 3.960 0.000 0.000 0.306 399 G HA3 -0.300 3.660 3.960 0.000 0.000 0.306 399 G C -0.223 174.554 174.900 -0.205 0.000 1.301 399 G CA 0.701 45.524 45.100 -0.461 0.000 0.974 399 G HN 0.872 nan 8.290 nan 0.000 0.547 400 K N 1.503 121.785 120.400 -0.197 0.000 2.291 400 K HA 0.421 4.741 4.320 0.000 0.000 0.242 400 K C -0.008 176.586 176.600 -0.009 0.000 1.098 400 K CA 0.442 56.683 56.287 -0.076 0.000 1.036 400 K CB -0.299 32.161 32.500 -0.066 0.000 1.655 400 K HN 0.492 nan 8.250 nan 0.000 0.432 401 D N 2.263 122.672 120.400 0.016 0.000 3.068 401 D HA -0.174 4.466 4.640 0.000 0.000 0.218 401 D C 0.582 176.929 176.300 0.078 0.000 1.145 401 D CA 1.343 55.370 54.000 0.046 0.000 0.896 401 D CB -1.225 39.599 40.800 0.040 0.000 1.105 401 D HN 0.885 nan 8.370 nan 0.000 0.423 402 G N -0.928 107.935 108.800 0.104 0.000 2.176 402 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 402 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 402 G C -0.005 175.026 174.900 0.219 0.000 0.986 402 G CA 0.228 45.441 45.100 0.189 0.000 0.643 402 G HN 0.349 nan 8.290 nan 0.000 0.522 403 L N 1.006 122.299 121.223 0.118 0.000 2.275 403 L HA 0.772 5.112 4.340 0.000 0.000 0.288 403 L C -0.197 176.709 176.870 0.061 0.000 1.046 403 L CA -0.964 53.950 54.840 0.125 0.000 0.805 403 L CB 0.786 42.888 42.059 0.071 0.000 1.193 403 L HN 0.146 nan 8.230 nan 0.000 0.426 404 Y N 2.352 122.667 120.300 0.026 0.000 2.509 404 Y HA 0.654 5.204 4.550 0.000 0.000 0.341 404 Y C -0.215 175.719 175.900 0.056 0.000 1.038 404 Y CA -0.846 57.276 58.100 0.038 0.000 1.089 404 Y CB 2.120 40.589 38.460 0.015 0.000 1.241 404 Y HN 0.238 nan 8.280 nan 0.000 0.468 405 V N 5.082 125.123 119.914 0.212 0.000 2.495 405 V HA 0.636 4.756 4.120 0.000 0.000 0.298 405 V C -1.016 175.184 176.094 0.177 0.000 1.031 405 V CA -0.736 61.710 62.300 0.244 0.000 0.871 405 V CB 1.364 33.360 31.823 0.290 0.000 0.988 405 V HN 0.835 nan 8.190 nan 0.000 0.432 406 M N 6.941 126.648 119.600 0.178 0.000 2.253 406 M HA 0.578 5.058 4.480 0.000 0.000 0.314 406 M C -0.024 176.424 176.300 0.247 0.000 1.019 406 M CA -0.301 55.077 55.300 0.130 0.000 0.932 406 M CB 1.973 34.612 32.600 0.066 0.000 1.606 406 M HN 0.854 nan 8.290 nan 0.000 0.430 407 T N 0.758 115.456 114.554 0.240 0.000 2.860 407 T HA 0.103 4.453 4.350 0.000 0.000 0.299 407 T C 0.686 175.599 174.700 0.355 0.000 1.045 407 T CA -0.200 62.048 62.100 0.247 0.000 1.071 407 T CB 1.120 70.112 68.868 0.206 0.000 0.985 407 T HN 0.847 nan 8.240 nan 0.000 0.537 408 Q N 0.830 120.790 119.800 0.266 0.000 2.124 408 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 408 Q C 2.067 178.271 176.000 0.339 0.000 0.977 408 Q CA 1.856 57.867 55.803 0.346 0.000 0.850 408 Q CB -0.425 28.420 28.738 0.178 0.000 0.901 408 Q HN 0.791 nan 8.270 nan 0.000 0.429 409 K N -0.978 119.566 120.400 0.239 0.000 2.057 409 K HA -0.145 4.175 4.320 0.000 0.000 0.206 409 K C 1.896 178.621 176.600 0.208 0.000 1.050 409 K CA 1.318 57.708 56.287 0.172 0.000 0.935 409 K CB -0.782 31.787 32.500 0.115 0.000 0.715 409 K HN 0.371 nan 8.250 nan 0.000 0.439 410 Y N -0.161 120.252 120.300 0.188 0.000 2.181 410 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 410 Y C 1.861 177.886 175.900 0.209 0.000 1.146 410 Y CA 1.917 60.158 58.100 0.235 0.000 1.164 410 Y CB -0.470 38.149 38.460 0.265 0.000 0.982 410 Y HN 0.171 nan 8.280 nan 0.000 0.515 411 F N 1.190 121.312 119.950 0.287 0.000 2.134 411 F HA -0.178 4.350 4.527 0.000 0.000 0.299 411 F C 2.103 177.864 175.800 -0.065 0.000 1.097 411 F CA 2.214 60.263 58.000 0.082 0.000 1.264 411 F CB -0.517 38.465 39.000 -0.030 0.000 1.001 411 F HN 0.115 nan 8.300 nan 0.000 0.479 412 E N -0.440 119.710 120.200 -0.084 0.000 2.110 412 E HA -0.186 4.164 4.350 0.000 0.000 0.193 412 E C 1.958 178.343 176.600 -0.359 0.000 0.988 412 E CA 1.390 57.649 56.400 -0.235 0.000 0.804 412 E CB -0.054 29.617 29.700 -0.048 0.000 0.745 412 E HN 0.461 nan 8.360 nan 0.000 0.458 413 E N -0.776 119.206 120.200 -0.365 0.000 2.244 413 E HA -0.001 4.349 4.350 0.000 0.000 0.196 413 E C 0.829 176.806 176.600 -1.037 0.000 0.939 413 E CA 0.708 56.757 56.400 -0.586 0.000 0.884 413 E CB 0.251 29.686 29.700 -0.441 0.000 0.850 413 E HN 0.331 nan 8.360 nan 0.000 0.481 414 Y N -0.662 119.272 120.300 -0.611 0.000 2.557 414 Y HA 0.222 4.772 4.550 0.000 0.000 0.247 414 Y C 0.405 175.955 175.900 -0.582 0.000 1.164 414 Y CA -0.508 57.213 58.100 -0.630 0.000 1.218 414 Y CB 0.690 38.707 38.460 -0.738 0.000 1.210 414 Y HN -0.087 nan 8.280 nan 0.000 0.529 415 C N -0.338 118.602 119.300 -0.600 0.000 2.399 415 C HA 0.482 4.942 4.460 0.000 0.000 0.348 415 C C 0.790 175.263 174.990 -0.861 0.000 1.183 415 C CA -0.254 58.552 59.018 -0.354 0.000 2.023 415 C CB 0.642 28.303 27.740 -0.132 0.000 2.361 415 C HN 0.449 nan 8.230 nan 0.000 0.521 416 F N -0.775 119.133 119.950 -0.070 0.000 2.244 416 F HA 0.262 4.789 4.527 0.000 0.000 0.272 416 F C 0.664 176.402 175.800 -0.103 0.000 0.882 416 F CA -0.166 57.759 58.000 -0.125 0.000 1.101 416 F CB -0.128 38.808 39.000 -0.106 0.000 1.097 416 F HN 0.476 nan 8.300 nan 0.000 0.762 417 Q N 2.527 122.462 119.800 0.226 0.000 2.312 417 Q HA 0.631 4.971 4.340 0.000 0.000 0.263 417 Q C -1.009 175.176 176.000 0.308 0.000 0.995 417 Q CA -0.658 55.255 55.803 0.183 0.000 0.853 417 Q CB 2.385 31.198 28.738 0.125 0.000 1.300 417 Q HN 0.496 nan 8.270 nan 0.000 0.448 418 I N -0.409 120.329 120.570 0.279 0.000 2.892 418 I HA 0.725 4.895 4.170 0.000 0.000 0.306 418 I C -1.181 175.076 176.117 0.234 0.000 1.078 418 I CA -1.220 60.270 61.300 0.316 0.000 1.032 418 I CB 2.250 40.401 38.000 0.252 0.000 1.229 418 I HN 0.294 nan 8.210 nan 0.000 0.435 419 V N 4.253 124.271 119.914 0.175 0.000 2.540 419 V HA 0.725 4.845 4.120 0.000 0.000 0.302 419 V C 0.020 176.078 176.094 -0.060 0.000 1.035 419 V CA -0.418 61.848 62.300 -0.056 0.000 0.873 419 V CB 1.744 33.296 31.823 -0.452 0.000 0.992 419 V HN 0.756 nan 8.190 nan 0.000 0.428 420 V N 0.553 120.418 119.914 -0.080 0.000 3.182 420 V HA 0.731 4.851 4.120 0.000 0.000 0.308 420 V C -1.094 174.950 176.094 -0.084 0.000 1.240 420 V CA -0.970 61.300 62.300 -0.049 0.000 1.063 420 V CB 2.429 34.256 31.823 0.006 0.000 1.076 420 V HN 0.644 nan 8.190 nan 0.000 0.446 421 D N 0.659 121.030 120.400 -0.048 0.000 2.256 421 D HA 0.371 5.011 4.640 0.000 0.000 0.250 421 D C 1.069 177.341 176.300 -0.047 0.000 1.093 421 D CA 0.025 53.995 54.000 -0.050 0.000 0.882 421 D CB 2.301 43.090 40.800 -0.018 0.000 1.185 421 D HN 0.743 nan 8.370 nan 0.000 0.437 422 I N 2.281 122.806 120.570 -0.074 0.000 2.315 422 I HA -0.324 3.846 4.170 0.000 0.000 0.251 422 I C 1.208 177.328 176.117 0.005 0.000 1.125 422 I CA 1.149 62.418 61.300 -0.051 0.000 1.392 422 I CB 0.183 38.136 38.000 -0.079 0.000 1.065 422 I HN 0.201 nan 8.210 nan 0.000 0.424 423 N N 1.084 119.785 118.700 0.002 0.000 2.571 423 N HA -0.123 4.617 4.740 0.000 0.000 0.189 423 N C 1.051 176.573 175.510 0.019 0.000 1.154 423 N CA 0.752 53.810 53.050 0.014 0.000 0.907 423 N CB -0.096 38.396 38.487 0.009 0.000 0.977 423 N HN 0.563 nan 8.380 nan 0.000 0.449 424 E N -0.516 119.695 120.200 0.020 0.000 2.474 424 E HA 0.156 4.506 4.350 0.000 0.000 0.195 424 E C 0.025 176.648 176.600 0.037 0.000 1.039 424 E CA -0.087 56.328 56.400 0.025 0.000 0.881 424 E CB 0.609 30.321 29.700 0.021 0.000 0.970 424 E HN 0.246 nan 8.360 nan 0.000 0.486 425 L N 1.817 123.070 121.223 0.049 0.000 2.399 425 L HA 0.337 4.677 4.340 0.000 0.000 0.266 425 L C -2.151 174.755 176.870 0.060 0.000 1.114 425 L CA -2.162 52.720 54.840 0.069 0.000 0.804 425 L CB 0.411 42.536 42.059 0.111 0.000 1.146 425 L HN -0.215 nan 8.230 nan 0.000 0.451 426 P HA 0.168 nan 4.420 nan 0.000 0.274 426 P C -0.189 177.143 177.300 0.052 0.000 1.231 426 P CA -0.534 62.593 63.100 0.046 0.000 0.790 426 P CB 0.800 32.524 31.700 0.039 0.000 0.951 427 K N 1.770 122.196 120.400 0.042 0.000 2.059 427 K HA -0.228 4.092 4.320 0.000 0.000 0.212 427 K C 1.737 178.363 176.600 0.043 0.000 1.050 427 K CA 2.036 58.349 56.287 0.043 0.000 0.927 427 K CB -0.630 31.889 32.500 0.032 0.000 0.714 427 K HN 0.665 nan 8.250 nan 0.000 0.447 428 E N 0.076 120.296 120.200 0.034 0.000 2.160 428 E HA -0.198 4.152 4.350 0.000 0.000 0.195 428 E C 1.793 178.409 176.600 0.026 0.000 0.991 428 E CA 1.206 57.622 56.400 0.026 0.000 0.810 428 E CB -0.335 29.379 29.700 0.022 0.000 0.742 428 E HN 0.254 nan 8.360 nan 0.000 0.466 429 L N 0.505 121.755 121.223 0.045 0.000 2.168 429 L HA 0.126 4.466 4.340 0.000 0.000 0.203 429 L C 2.778 179.708 176.870 0.099 0.000 1.078 429 L CA 0.594 55.465 54.840 0.051 0.000 0.780 429 L CB -0.429 41.677 42.059 0.079 0.000 0.939 429 L HN 0.194 nan 8.230 nan 0.000 0.451 430 A N 0.779 123.686 122.820 0.145 0.000 1.948 430 A HA -0.256 4.065 4.320 0.000 0.000 0.220 430 A C 2.472 180.168 177.584 0.187 0.000 1.177 430 A CA 2.258 54.428 52.037 0.221 0.000 0.636 430 A CB -0.762 18.320 19.000 0.137 0.000 0.815 430 A HN 0.539 nan 8.150 nan 0.000 0.449 431 S N -0.675 115.078 115.700 0.089 0.000 2.474 431 S HA -0.094 4.376 4.470 0.000 0.000 0.235 431 S C 1.686 176.293 174.600 0.011 0.000 0.997 431 S CA 1.098 59.331 58.200 0.055 0.000 0.949 431 S CB -0.164 63.054 63.200 0.030 0.000 0.766 431 S HN 0.457 nan 8.310 nan 0.000 0.517 432 K N 0.884 121.247 120.400 -0.062 0.000 2.147 432 K HA 0.064 4.384 4.320 0.000 0.000 0.205 432 K C 1.302 177.757 176.600 -0.243 0.000 1.049 432 K CA 1.002 57.168 56.287 -0.201 0.000 0.936 432 K CB -0.536 31.753 32.500 -0.351 0.000 0.722 432 K HN 0.549 nan 8.250 nan 0.000 0.446 433 F N 0.535 120.497 119.950 0.019 0.000 2.473 433 F HA -0.047 4.480 4.527 0.000 0.000 0.294 433 F C 2.386 178.193 175.800 0.010 0.000 1.103 433 F CA 1.183 59.192 58.000 0.015 0.000 1.442 433 F CB -0.498 38.513 39.000 0.018 0.000 1.097 433 F HN 0.039 nan 8.300 nan 0.000 0.547 434 T N -3.727 110.939 114.554 0.187 0.000 3.044 434 T HA -0.000 4.350 4.350 0.000 0.000 0.250 434 T C 1.933 176.670 174.700 0.061 0.000 1.081 434 T CA 0.683 62.849 62.100 0.110 0.000 1.040 434 T CB -0.443 68.480 68.868 0.092 0.000 0.962 434 T HN 0.199 nan 8.240 nan 0.000 0.506 435 S N 0.959 116.684 115.700 0.043 0.000 2.470 435 S HA 0.335 4.805 4.470 0.000 0.000 0.225 435 S C 2.221 176.830 174.600 0.015 0.000 1.006 435 S CA 0.741 58.954 58.200 0.022 0.000 0.934 435 S CB -0.950 62.255 63.200 0.008 0.000 0.778 435 S HN 1.196 nan 8.310 nan 0.000 0.517 436 G N 1.543 110.352 108.800 0.016 0.000 2.189 436 G HA2 -0.395 3.565 3.960 0.000 0.000 0.267 436 G HA3 -0.395 3.565 3.960 0.000 0.000 0.267 436 G C 0.814 175.713 174.900 -0.002 0.000 0.975 436 G CA 0.882 45.987 45.100 0.009 0.000 0.644 436 G HN 0.717 nan 8.290 nan 0.000 0.537 437 K N 0.627 121.023 120.400 -0.007 0.000 2.262 437 K HA 0.163 4.483 4.320 0.000 0.000 0.200 437 K C 0.864 177.450 176.600 -0.023 0.000 1.049 437 K CA 0.615 56.894 56.287 -0.013 0.000 0.979 437 K CB 0.133 32.626 32.500 -0.011 0.000 0.773 437 K HN 0.268 nan 8.250 nan 0.000 0.474 438 E N 1.975 122.155 120.200 -0.033 0.000 2.324 438 E HA -0.002 4.348 4.350 0.000 0.000 0.271 438 E C -0.946 175.629 176.600 -0.042 0.000 1.028 438 E CA 0.141 56.512 56.400 -0.048 0.000 0.890 438 E CB 1.198 30.848 29.700 -0.082 0.000 1.004 438 E HN 0.268 nan 8.360 nan 0.000 0.431 439 E N 4.873 125.049 120.200 -0.040 0.000 2.046 439 E HA 0.190 4.541 4.350 0.000 0.000 0.279 439 E C -2.041 174.530 176.600 -0.048 0.000 0.989 439 E CA -1.956 54.421 56.400 -0.038 0.000 0.798 439 E CB 0.676 30.357 29.700 -0.032 0.000 1.086 439 E HN 0.218 nan 8.360 nan 0.000 0.399 440 P HA 0.100 nan 4.420 nan 0.000 0.274 440 P C -0.354 176.900 177.300 -0.077 0.000 1.237 440 P CA -0.154 62.907 63.100 -0.066 0.000 0.793 440 P CB 1.004 32.666 31.700 -0.064 0.000 0.977 441 I N 1.154 121.662 120.570 -0.103 0.000 2.352 441 I HA 0.102 4.272 4.170 0.000 0.000 0.290 441 I C 0.160 176.189 176.117 -0.148 0.000 1.036 441 I CA -0.666 60.553 61.300 -0.135 0.000 1.336 441 I CB 1.097 38.961 38.000 -0.226 0.000 1.407 441 I HN 0.011 nan 8.210 nan 0.000 0.497 442 V N 8.024 127.864 119.914 -0.122 0.000 2.350 442 V HA 0.363 4.483 4.120 0.000 0.000 0.276 442 V C 0.300 176.308 176.094 -0.144 0.000 1.028 442 V CA -0.466 61.759 62.300 -0.124 0.000 0.860 442 V CB 1.123 32.885 31.823 -0.101 0.000 0.990 442 V HN 0.487 nan 8.190 nan 0.000 0.453 443 L N 6.399 127.522 121.223 -0.165 0.000 2.358 443 L HA 0.590 4.930 4.340 0.000 0.000 0.268 443 L C -2.339 174.345 176.870 -0.310 0.000 1.032 443 L CA -2.099 52.626 54.840 -0.192 0.000 0.805 443 L CB 1.465 43.435 42.059 -0.148 0.000 1.253 443 L HN 0.381 nan 8.230 nan 0.000 0.452 444 P HA 0.100 nan 4.420 nan 0.000 0.272 444 P C 0.854 177.630 177.300 -0.873 0.000 1.230 444 P CA -0.268 62.287 63.100 -0.908 0.000 0.788 444 P CB 0.912 31.654 31.700 -1.597 0.000 0.949 445 I N 0.899 120.934 120.570 -0.891 0.000 2.335 445 I HA -0.188 3.982 4.170 0.000 0.000 0.251 445 I C 0.794 176.623 176.117 -0.480 0.000 1.129 445 I CA 1.283 62.280 61.300 -0.505 0.000 1.402 445 I CB -0.119 37.718 38.000 -0.272 0.000 1.069 445 I HN 0.451 nan 8.210 nan 0.000 0.424 446 W N 1.078 122.052 121.300 -0.543 0.000 3.434 446 W HA 0.295 4.955 4.660 -0.000 0.000 0.297 446 W C 0.384 176.766 176.519 -0.228 0.000 1.295 446 W CA -1.076 55.938 57.345 -0.552 0.000 1.731 446 W CB -1.679 27.320 29.460 -0.770 0.000 1.070 446 W HN 0.048 nan 8.180 nan 0.000 0.726 447 D N 2.150 122.431 120.400 -0.198 0.000 2.423 447 D HA -0.013 4.627 4.640 0.000 0.000 0.238 447 D C -0.607 175.660 176.300 -0.056 0.000 1.142 447 D CA -0.987 52.959 54.000 -0.091 0.000 0.884 447 D CB 1.425 42.153 40.800 -0.120 0.000 1.199 447 D HN -0.178 nan 8.370 nan 0.000 0.438 448 P HA -0.096 nan 4.420 nan 0.000 0.222 448 P C 0.280 177.445 177.300 -0.225 0.000 1.147 448 P CA 0.755 63.755 63.100 -0.166 0.000 0.790 448 P CB 0.193 31.770 31.700 -0.204 0.000 0.780 449 M N 0.447 119.940 119.600 -0.180 0.000 3.654 449 M HA 0.282 4.762 4.480 0.000 0.000 0.212 449 M C 0.977 177.274 176.300 -0.005 0.000 1.354 449 M CA -0.281 54.894 55.300 -0.208 0.000 1.564 449 M CB -0.429 32.057 32.600 -0.191 0.000 1.056 449 M HN -0.130 nan 8.290 nan 0.000 0.608 450 G N 0.304 109.087 108.800 -0.029 0.000 3.341 450 G HA2 0.723 4.683 3.960 0.000 0.000 0.177 450 G HA3 0.723 4.683 3.960 0.000 0.000 0.177 450 G C -0.627 174.281 174.900 0.014 0.000 1.236 450 G CA -0.321 44.796 45.100 0.028 0.000 0.888 450 G HN 0.554 nan 8.290 nan 0.000 0.644 451 A N -0.813 121.977 122.820 -0.050 0.000 2.386 451 A HA 0.584 4.904 4.320 0.000 0.000 0.248 451 A C -0.811 176.690 177.584 -0.139 0.000 1.082 451 A CA 0.144 52.100 52.037 -0.136 0.000 0.789 451 A CB 0.308 19.182 19.000 -0.210 0.000 1.025 451 A HN 0.331 nan 8.150 nan 0.000 0.490 452 L N 1.007 122.119 121.223 -0.185 0.000 2.346 452 L HA 0.650 4.990 4.340 0.000 0.000 0.276 452 L C 0.869 177.607 176.870 -0.219 0.000 1.006 452 L CA -0.329 54.427 54.840 -0.141 0.000 0.817 452 L CB 0.864 42.930 42.059 0.012 0.000 1.272 452 L HN 0.901 nan 8.230 nan 0.000 0.421 453 A N 0.000 122.654 122.820 -0.276 0.000 2.254 453 A HA 0.000 4.320 4.320 0.000 0.000 0.244 453 A CA 0.000 51.901 52.037 -0.228 0.000 0.836 453 A CB 0.000 18.649 19.000 -0.584 0.000 0.831 453 A HN 0.000 nan 8.150 nan 0.000 0.486