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 2e00_1_A DATA FIRST_RESID -3 DATA SEQUENCE FQGAMSSSID ISKINSWNKE FQSDLTHQLA TTVLKNYNAD DALLNKTRLQ DATA SEQUENCE KQDNRVFNTV VSTDSTPVTN QKSSGRCWLF 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 RYRVELSWGK 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 0.000 175.802 175.800 0.004 0.000 0.967 -3 F CA 0.000 58.002 58.000 0.003 0.000 1.383 -3 F CB 0.000 39.001 39.000 0.002 0.000 1.145 -2 Q N 0.994 120.741 119.800 -0.089 0.000 2.124 -2 Q HA -0.037 4.304 4.340 0.000 0.000 0.202 -2 Q C 2.131 178.021 176.000 -0.184 0.000 0.977 -2 Q CA 1.775 57.463 55.803 -0.191 0.000 0.850 -2 Q CB -0.541 28.190 28.738 -0.011 0.000 0.901 -2 Q HN 0.646 nan 8.270 nan 0.000 0.429 -1 G N 0.812 109.553 108.800 -0.099 0.000 2.404 -1 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 -1 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 -1 G C 1.519 176.359 174.900 -0.100 0.000 1.174 -1 G CA 0.823 45.880 45.100 -0.072 0.000 0.780 -1 G HN 0.416 nan 8.290 nan 0.000 0.537 0 A N 0.082 122.829 122.820 -0.121 0.000 1.933 0 A HA 0.038 4.358 4.320 0.000 0.000 0.218 0 A C 2.320 179.797 177.584 -0.179 0.000 1.175 0 A CA 2.115 54.083 52.037 -0.114 0.000 0.628 0 A CB -0.332 18.624 19.000 -0.073 0.000 0.814 0 A HN 0.375 nan 8.150 nan 0.000 0.444 1 M N 0.285 119.680 119.600 -0.342 0.000 2.067 1 M HA -0.073 4.407 4.480 0.000 0.000 0.260 1 M C 2.424 178.607 176.300 -0.194 0.000 1.069 1 M CA 2.212 57.295 55.300 -0.360 0.000 1.117 1 M CB -0.594 31.631 32.600 -0.626 0.000 1.334 1 M HN 0.454 nan 8.290 nan 0.000 0.407 2 S N -1.531 114.072 115.700 -0.163 0.000 2.419 2 S HA -0.096 4.375 4.470 0.000 0.000 0.233 2 S C 1.982 176.556 174.600 -0.044 0.000 1.016 2 S CA 1.851 60.000 58.200 -0.085 0.000 0.974 2 S CB -0.717 62.445 63.200 -0.063 0.000 0.786 2 S HN 0.531 nan 8.310 nan 0.000 0.492 3 S N 1.077 116.747 115.700 -0.050 0.000 2.558 3 S HA 0.200 4.670 4.470 0.000 0.000 0.217 3 S C 0.849 175.444 174.600 -0.008 0.000 0.975 3 S CA -0.140 58.050 58.200 -0.016 0.000 0.912 3 S CB 0.114 63.304 63.200 -0.018 0.000 0.776 3 S HN 0.504 nan 8.310 nan 0.000 0.526 4 S N 1.747 117.428 115.700 -0.032 0.000 2.632 4 S HA 0.345 4.815 4.470 0.000 0.000 0.267 4 S C 0.094 174.691 174.600 -0.005 0.000 1.276 4 S CA -0.462 57.726 58.200 -0.021 0.000 0.998 4 S CB 0.429 63.602 63.200 -0.045 0.000 0.953 4 S HN 0.166 nan 8.310 nan 0.000 0.547 5 I N 2.469 123.042 120.570 0.006 0.000 2.379 5 I HA 0.150 4.320 4.170 0.000 0.000 0.290 5 I C 0.226 176.324 176.117 -0.031 0.000 1.063 5 I CA -0.106 61.202 61.300 0.014 0.000 1.351 5 I CB 0.244 38.265 38.000 0.035 0.000 1.410 5 I HN 0.634 nan 8.210 nan 0.000 0.505 6 D N 5.834 126.187 120.400 -0.079 0.000 2.274 6 D HA 0.304 4.944 4.640 0.000 0.000 0.239 6 D C 1.317 177.532 176.300 -0.142 0.000 1.104 6 D CA -0.434 53.496 54.000 -0.117 0.000 0.840 6 D CB 1.111 41.816 40.800 -0.158 0.000 1.100 6 D HN 0.410 nan 8.370 nan 0.000 0.477 7 I N 2.312 122.823 120.570 -0.098 0.000 2.264 7 I HA -0.229 3.941 4.170 0.000 0.000 0.248 7 I C 2.252 178.291 176.117 -0.130 0.000 1.111 7 I CA 0.730 61.977 61.300 -0.088 0.000 1.382 7 I CB -0.241 37.728 38.000 -0.052 0.000 1.060 7 I HN 0.439 nan 8.210 nan 0.000 0.418 8 S N 0.831 116.441 115.700 -0.150 0.000 2.368 8 S HA -0.192 4.278 4.470 0.000 0.000 0.225 8 S C 2.050 176.474 174.600 -0.292 0.000 1.030 8 S CA 1.354 59.449 58.200 -0.175 0.000 0.999 8 S CB -0.082 63.029 63.200 -0.148 0.000 0.844 8 S HN 0.330 nan 8.310 nan 0.000 0.459 9 K N 1.120 121.269 120.400 -0.418 0.000 2.009 9 K HA -0.096 4.224 4.320 0.000 0.000 0.210 9 K C 2.219 178.237 176.600 -0.969 0.000 1.049 9 K CA 1.912 57.707 56.287 -0.820 0.000 0.929 9 K CB -0.640 31.261 32.500 -0.997 0.000 0.714 9 K HN 0.712 nan 8.250 nan 0.000 0.440 10 I N -0.835 119.414 120.570 -0.536 0.000 2.286 10 I HA -0.232 3.938 4.170 0.000 0.000 0.248 10 I C 1.716 177.803 176.117 -0.050 0.000 1.115 10 I CA 1.521 62.745 61.300 -0.127 0.000 1.392 10 I CB -0.416 37.621 38.000 0.061 0.000 1.065 10 I HN 0.087 nan 8.210 nan 0.000 0.418 11 N N 1.213 119.846 118.700 -0.113 0.000 2.270 11 N HA -0.084 4.656 4.740 0.000 0.000 0.181 11 N C 1.996 177.448 175.510 -0.097 0.000 1.016 11 N CA 1.470 54.481 53.050 -0.065 0.000 0.870 11 N CB 0.019 38.469 38.487 -0.062 0.000 0.979 11 N HN 0.431 nan 8.380 nan 0.000 0.431 12 S N 0.143 115.727 115.700 -0.193 0.000 2.371 12 S HA -0.058 4.412 4.470 0.000 0.000 0.224 12 S C 1.517 176.028 174.600 -0.148 0.000 1.029 12 S CA 0.474 58.559 58.200 -0.190 0.000 0.978 12 S CB -0.137 62.901 63.200 -0.271 0.000 0.833 12 S HN 0.444 nan 8.310 nan 0.000 0.466 13 W N 2.502 123.641 121.300 -0.269 0.000 2.358 13 W HA -0.017 4.643 4.660 -0.000 0.000 0.303 13 W C 2.276 178.362 176.519 -0.722 0.000 1.208 13 W CA 0.653 57.654 57.345 -0.573 0.000 1.274 13 W CB -1.552 27.654 29.460 -0.423 0.000 1.138 13 W HN 0.362 nan 8.180 nan 0.000 0.515 14 N N 0.790 119.461 118.700 -0.047 0.000 2.069 14 N HA -0.219 4.521 4.740 0.000 0.000 0.191 14 N C 1.782 177.276 175.510 -0.026 0.000 1.031 14 N CA 2.208 55.285 53.050 0.045 0.000 0.852 14 N CB -0.454 38.097 38.487 0.106 0.000 1.018 14 N HN 0.070 nan 8.380 nan 0.000 0.423 15 K N 0.535 120.901 120.400 -0.057 0.000 2.063 15 K HA -0.213 4.108 4.320 0.000 0.000 0.208 15 K C 1.971 178.530 176.600 -0.069 0.000 1.048 15 K CA 1.562 57.823 56.287 -0.042 0.000 0.928 15 K CB -0.227 32.246 32.500 -0.045 0.000 0.713 15 K HN 0.335 nan 8.250 nan 0.000 0.442 16 E N -0.446 119.657 120.200 -0.161 0.000 2.051 16 E HA -0.202 4.148 4.350 0.000 0.000 0.192 16 E C 1.817 178.353 176.600 -0.106 0.000 0.991 16 E CA 1.436 57.735 56.400 -0.168 0.000 0.799 16 E CB -0.124 29.416 29.700 -0.266 0.000 0.748 16 E HN 0.255 nan 8.360 nan 0.000 0.449 17 F N 1.205 121.073 119.950 -0.137 0.000 2.134 17 F HA -0.158 4.369 4.527 0.000 0.000 0.299 17 F C 2.556 178.192 175.800 -0.273 0.000 1.097 17 F CA 0.908 58.669 58.000 -0.397 0.000 1.264 17 F CB -0.862 37.645 39.000 -0.822 0.000 1.001 17 F HN 0.101 nan 8.300 nan 0.000 0.479 18 Q N 0.048 119.892 119.800 0.073 0.000 2.364 18 Q HA -0.106 4.234 4.340 0.000 0.000 0.209 18 Q C 2.241 178.301 176.000 0.100 0.000 0.977 18 Q CA 1.363 57.245 55.803 0.132 0.000 0.885 18 Q CB -0.705 28.099 28.738 0.111 0.000 0.941 18 Q HN 0.531 nan 8.270 nan 0.000 0.464 19 S N -0.787 114.954 115.700 0.068 0.000 2.562 19 S HA -0.034 4.437 4.470 0.000 0.000 0.221 19 S C 0.318 174.962 174.600 0.072 0.000 0.975 19 S CA -0.079 58.155 58.200 0.057 0.000 0.918 19 S CB 0.118 63.337 63.200 0.032 0.000 0.772 19 S HN 0.153 nan 8.310 nan 0.000 0.531 20 D N 0.425 120.886 120.400 0.102 0.000 2.274 20 D HA 0.391 5.031 4.640 0.000 0.000 0.239 20 D C 0.952 177.329 176.300 0.128 0.000 1.104 20 D CA -0.488 53.580 54.000 0.113 0.000 0.840 20 D CB 0.861 41.743 40.800 0.136 0.000 1.100 20 D HN 0.053 nan 8.370 nan 0.000 0.477 21 L N 2.487 123.765 121.223 0.091 0.000 2.131 21 L HA -0.142 4.198 4.340 0.000 0.000 0.210 21 L C 2.115 179.031 176.870 0.077 0.000 1.092 21 L CA 1.107 55.993 54.840 0.077 0.000 0.759 21 L CB -0.359 41.731 42.059 0.053 0.000 0.903 21 L HN 0.553 nan 8.230 nan 0.000 0.435 22 T N -2.482 112.121 114.554 0.082 0.000 2.777 22 T HA -0.245 4.105 4.350 0.000 0.000 0.266 22 T C 1.785 176.527 174.700 0.070 0.000 1.040 22 T CA 1.506 63.644 62.100 0.064 0.000 1.141 22 T CB -0.297 68.606 68.868 0.059 0.000 0.868 22 T HN 0.419 nan 8.240 nan 0.000 0.444 23 H N 1.108 120.193 119.070 0.024 0.000 2.353 23 H HA -0.002 4.554 4.556 0.000 0.000 0.300 23 H C 2.458 177.803 175.328 0.029 0.000 1.090 23 H CA 1.558 57.616 56.048 0.018 0.000 1.327 23 H CB -0.020 29.769 29.762 0.045 0.000 1.383 23 H HN 0.357 nan 8.280 nan 0.000 0.508 24 Q N -0.512 119.383 119.800 0.158 0.000 2.061 24 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 24 Q C 2.263 178.274 176.000 0.017 0.000 0.984 24 Q CA 1.498 57.359 55.803 0.096 0.000 0.846 24 Q CB -0.151 28.644 28.738 0.094 0.000 0.902 24 Q HN 0.392 nan 8.270 nan 0.000 0.421 25 L N 0.620 121.850 121.223 0.011 0.000 2.017 25 L HA -0.109 4.231 4.340 0.000 0.000 0.208 25 L C 2.171 179.015 176.870 -0.044 0.000 1.073 25 L CA 2.141 56.976 54.840 -0.008 0.000 0.745 25 L CB -0.967 41.093 42.059 0.002 0.000 0.894 25 L HN 0.130 nan 8.230 nan 0.000 0.432 26 A N -1.772 120.999 122.820 -0.082 0.000 1.883 26 A HA -0.276 4.044 4.320 0.000 0.000 0.217 26 A C 2.464 179.956 177.584 -0.153 0.000 1.186 26 A CA 2.482 54.443 52.037 -0.126 0.000 0.624 26 A CB -1.410 17.487 19.000 -0.173 0.000 0.822 26 A HN 0.513 nan 8.150 nan 0.000 0.444 27 T N -1.322 113.105 114.554 -0.212 0.000 2.867 27 T HA -0.095 4.255 4.350 0.000 0.000 0.268 27 T C 1.902 176.554 174.700 -0.080 0.000 1.057 27 T CA 2.195 64.198 62.100 -0.162 0.000 1.136 27 T CB -0.511 68.261 68.868 -0.160 0.000 0.874 27 T HN 0.536 nan 8.240 nan 0.000 0.466 28 T N 1.240 115.761 114.554 -0.056 0.000 2.701 28 T HA -0.049 4.301 4.350 0.000 0.000 0.263 28 T C 1.991 176.667 174.700 -0.040 0.000 1.040 28 T CA 1.484 63.563 62.100 -0.034 0.000 1.147 28 T CB -0.518 68.342 68.868 -0.014 0.000 0.865 28 T HN 0.234 nan 8.240 nan 0.000 0.426 29 V N 1.439 121.335 119.914 -0.029 0.000 2.358 29 V HA -0.059 4.061 4.120 0.000 0.000 0.246 29 V C 2.342 178.423 176.094 -0.022 0.000 1.047 29 V CA 1.098 63.397 62.300 -0.001 0.000 1.035 29 V CB -0.588 31.245 31.823 0.016 0.000 0.658 29 V HN 0.316 nan 8.190 nan 0.000 0.452 30 L N -0.166 121.027 121.223 -0.050 0.000 2.456 30 L HA -0.046 4.294 4.340 0.000 0.000 0.224 30 L C 2.097 178.924 176.870 -0.072 0.000 1.148 30 L CA 1.555 56.361 54.840 -0.057 0.000 0.825 30 L CB -1.108 40.906 42.059 -0.076 0.000 0.937 30 L HN 0.346 nan 8.230 nan 0.000 0.450 31 K N -1.130 119.219 120.400 -0.086 0.000 2.356 31 K HA 0.054 4.374 4.320 0.000 0.000 0.195 31 K C 1.258 177.760 176.600 -0.164 0.000 1.037 31 K CA 0.119 56.348 56.287 -0.097 0.000 1.014 31 K CB 0.325 32.780 32.500 -0.075 0.000 0.815 31 K HN 0.292 nan 8.250 nan 0.000 0.507 32 N N -0.395 118.164 118.700 -0.235 0.000 2.387 32 N HA 0.016 4.756 4.740 0.000 0.000 0.176 32 N C -0.192 174.792 175.510 -0.878 0.000 1.022 32 N CA 0.903 53.635 53.050 -0.530 0.000 0.883 32 N CB 0.340 38.499 38.487 -0.547 0.000 1.019 32 N HN 0.011 nan 8.380 nan 0.000 0.435 33 Y N 0.010 120.295 120.300 -0.025 0.000 2.581 33 Y HA 0.284 4.834 4.550 0.000 0.000 0.345 33 Y C 0.074 175.958 175.900 -0.027 0.000 1.036 33 Y CA -1.745 56.342 58.100 -0.022 0.000 1.042 33 Y CB 0.649 39.099 38.460 -0.018 0.000 1.289 33 Y HN -0.152 nan 8.280 nan 0.000 0.471 34 N N 0.597 119.394 118.700 0.162 0.000 2.412 34 N HA 0.141 4.881 4.740 0.000 0.000 0.254 34 N C 0.953 176.500 175.510 0.062 0.000 1.232 34 N CA 0.738 53.832 53.050 0.073 0.000 0.880 34 N CB 0.986 39.512 38.487 0.065 0.000 1.076 34 N HN 0.831 nan 8.380 nan 0.000 0.458 35 A N 3.215 126.043 122.820 0.014 0.000 1.948 35 A HA -0.217 4.103 4.320 0.000 0.000 0.220 35 A C 1.662 179.242 177.584 -0.007 0.000 1.177 35 A CA 1.816 53.841 52.037 -0.020 0.000 0.636 35 A CB -0.507 18.487 19.000 -0.009 0.000 0.815 35 A HN 0.866 nan 8.150 nan 0.000 0.449 36 D N -0.062 120.362 120.400 0.040 0.000 2.144 36 D HA -0.096 4.544 4.640 0.000 0.000 0.200 36 D C 1.323 177.801 176.300 0.297 0.000 0.978 36 D CA 1.251 55.322 54.000 0.119 0.000 0.833 36 D CB -0.345 40.425 40.800 -0.050 0.000 0.961 36 D HN 0.384 nan 8.370 nan 0.000 0.470 37 D N 0.412 120.906 120.400 0.156 0.000 2.117 37 D HA -0.057 4.583 4.640 0.000 0.000 0.198 37 D C 2.017 178.352 176.300 0.059 0.000 0.982 37 D CA 1.145 55.207 54.000 0.104 0.000 0.828 37 D CB -0.222 40.611 40.800 0.055 0.000 0.967 37 D HN 0.114 nan 8.370 nan 0.000 0.464 38 A N 0.509 123.366 122.820 0.062 0.000 1.873 38 A HA -0.059 4.261 4.320 0.000 0.000 0.215 38 A C 2.199 179.781 177.584 -0.002 0.000 1.186 38 A CA 0.856 52.910 52.037 0.029 0.000 0.616 38 A CB -0.617 18.409 19.000 0.044 0.000 0.823 38 A HN 0.224 nan 8.150 nan 0.000 0.442 39 L N -0.358 120.864 121.223 -0.001 0.000 2.591 39 L HA 0.189 4.529 4.340 0.000 0.000 0.228 39 L C 0.525 177.431 176.870 0.060 0.000 1.133 39 L CA -0.511 54.310 54.840 -0.031 0.000 0.880 39 L CB -0.374 41.521 42.059 -0.273 0.000 1.033 39 L HN 0.350 nan 8.230 nan 0.000 0.450 40 L N 1.389 122.662 121.223 0.082 0.000 2.628 40 L HA -0.078 4.262 4.340 0.000 0.000 0.274 40 L C 0.555 177.317 176.870 -0.181 0.000 1.209 40 L CA 0.834 55.556 54.840 -0.197 0.000 0.930 40 L CB -0.144 41.821 42.059 -0.157 0.000 1.183 40 L HN 0.162 nan 8.230 nan 0.000 0.492 41 N N 3.982 122.543 118.700 -0.233 0.000 2.521 41 N HA 0.089 4.829 4.740 0.000 0.000 0.236 41 N C 0.601 176.019 175.510 -0.154 0.000 1.067 41 N CA -0.384 52.581 53.050 -0.143 0.000 0.939 41 N CB 0.438 38.867 38.487 -0.096 0.000 1.201 41 N HN 0.689 nan 8.380 nan 0.000 0.511 42 K N 0.961 121.288 120.400 -0.122 0.000 2.283 42 K HA -0.078 4.242 4.320 0.000 0.000 0.202 42 K C 1.416 177.962 176.600 -0.090 0.000 1.048 42 K CA 1.194 57.415 56.287 -0.110 0.000 0.948 42 K CB 0.211 32.657 32.500 -0.090 0.000 0.742 42 K HN 0.517 nan 8.250 nan 0.000 0.458 43 T N 0.677 115.186 114.554 -0.075 0.000 2.777 43 T HA -0.140 4.210 4.350 0.000 0.000 0.266 43 T C 1.809 176.470 174.700 -0.065 0.000 1.040 43 T CA 1.342 63.407 62.100 -0.060 0.000 1.141 43 T CB -0.094 68.747 68.868 -0.045 0.000 0.868 43 T HN 0.181 nan 8.240 nan 0.000 0.444 44 R N 1.070 121.525 120.500 -0.076 0.000 2.073 44 R HA 0.175 4.515 4.340 0.000 0.000 0.229 44 R C 2.301 178.543 176.300 -0.096 0.000 1.120 44 R CA 0.944 56.997 56.100 -0.077 0.000 0.967 44 R CB -0.970 29.281 30.300 -0.082 0.000 0.862 44 R HN 0.311 nan 8.270 nan 0.000 0.436 45 L N 0.618 121.765 121.223 -0.126 0.000 2.042 45 L HA -0.248 4.092 4.340 0.000 0.000 0.210 45 L C 2.194 179.003 176.870 -0.101 0.000 1.076 45 L CA 2.154 56.914 54.840 -0.133 0.000 0.749 45 L CB -0.508 41.459 42.059 -0.154 0.000 0.893 45 L HN 0.389 nan 8.230 nan 0.000 0.432 46 Q N 0.439 120.185 119.800 -0.089 0.000 2.152 46 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 46 Q C 2.047 178.001 176.000 -0.076 0.000 0.985 46 Q CA 2.103 57.860 55.803 -0.076 0.000 0.863 46 Q CB 0.015 28.713 28.738 -0.066 0.000 0.904 46 Q HN 0.429 nan 8.270 nan 0.000 0.422 47 K N -1.096 119.260 120.400 -0.073 0.000 2.128 47 K HA 0.003 4.323 4.320 0.000 0.000 0.202 47 K C 2.114 178.666 176.600 -0.080 0.000 1.050 47 K CA 0.866 57.109 56.287 -0.072 0.000 0.966 47 K CB 0.119 32.583 32.500 -0.059 0.000 0.759 47 K HN 0.163 nan 8.250 nan 0.000 0.454 48 Q N 0.953 120.709 119.800 -0.074 0.000 2.230 48 Q HA -0.082 4.259 4.340 0.000 0.000 0.202 48 Q C 0.326 176.283 176.000 -0.072 0.000 0.963 48 Q CA 0.861 56.625 55.803 -0.065 0.000 0.866 48 Q CB -0.225 28.484 28.738 -0.049 0.000 0.931 48 Q HN 0.175 nan 8.270 nan 0.000 0.452 49 D N 2.027 122.378 120.400 -0.082 0.000 2.600 49 D HA 0.001 4.641 4.640 0.000 0.000 0.226 49 D C -0.791 175.448 176.300 -0.102 0.000 1.119 49 D CA 0.047 54.000 54.000 -0.079 0.000 1.051 49 D CB -0.548 40.203 40.800 -0.082 0.000 1.106 49 D HN -0.066 nan 8.370 nan 0.000 0.491 50 N N 2.086 120.705 118.700 -0.136 0.000 2.443 50 N HA 0.157 4.897 4.740 0.000 0.000 0.269 50 N C -0.062 175.238 175.510 -0.349 0.000 0.985 50 N CA -0.478 52.431 53.050 -0.235 0.000 0.921 50 N CB 0.749 39.064 38.487 -0.287 0.000 1.195 50 N HN 0.071 nan 8.380 nan 0.000 0.492 51 R N 2.253 122.577 120.500 -0.293 0.000 2.568 51 R HA 0.243 4.583 4.340 0.000 0.000 0.288 51 R C -0.310 175.708 176.300 -0.471 0.000 1.077 51 R CA -0.232 55.717 56.100 -0.251 0.000 1.102 51 R CB -0.294 30.031 30.300 0.042 0.000 1.278 51 R HN 0.239 nan 8.270 nan 0.000 0.560 52 V N 2.219 121.682 119.914 -0.751 0.000 2.383 52 V HA 0.370 4.490 4.120 0.000 0.000 0.275 52 V C -0.515 175.068 176.094 -0.853 0.000 1.036 52 V CA -0.313 61.649 62.300 -0.563 0.000 0.889 52 V CB 0.723 32.292 31.823 -0.424 0.000 0.985 52 V HN 0.033 nan 8.190 nan 0.000 0.459 53 F N 3.861 123.815 119.950 0.006 0.000 2.536 53 F HA 0.397 4.924 4.527 0.000 0.000 0.322 53 F C 0.819 176.726 175.800 0.179 0.000 1.144 53 F CA -1.014 57.067 58.000 0.134 0.000 0.924 53 F CB 1.637 40.672 39.000 0.057 0.000 1.181 53 F HN 0.554 nan 8.300 nan 0.000 0.438 54 N N -0.638 118.311 118.700 0.416 0.000 2.412 54 N HA 0.008 4.748 4.740 0.000 0.000 0.184 54 N C -0.240 175.315 175.510 0.075 0.000 1.101 54 N CA 0.185 53.325 53.050 0.150 0.000 0.881 54 N CB 0.032 38.503 38.487 -0.026 0.000 0.969 54 N HN 0.388 nan 8.380 nan 0.000 0.459 55 T N 1.047 115.662 114.554 0.102 0.000 3.068 55 T HA 0.480 4.831 4.350 0.000 0.000 0.364 55 T C -0.490 174.243 174.700 0.055 0.000 1.161 55 T CA -0.760 61.369 62.100 0.048 0.000 1.155 55 T CB 0.918 69.789 68.868 0.006 0.000 1.060 55 T HN 0.157 nan 8.240 nan 0.000 0.513 56 V N 0.548 120.492 119.914 0.050 0.000 3.074 56 V HA 0.921 5.041 4.120 0.000 0.000 0.314 56 V C 0.352 176.459 176.094 0.021 0.000 1.117 56 V CA -1.295 61.021 62.300 0.027 0.000 1.014 56 V CB 1.514 33.364 31.823 0.046 0.000 1.057 56 V HN 0.580 nan 8.190 nan 0.000 0.438 57 V N 0.727 120.649 119.914 0.013 0.000 3.003 57 V HA 0.449 4.569 4.120 0.000 0.000 0.305 57 V C 1.590 177.701 176.094 0.027 0.000 1.078 57 V CA 0.678 62.990 62.300 0.020 0.000 1.083 57 V CB 0.845 32.681 31.823 0.022 0.000 1.039 57 V HN 1.480 nan 8.190 nan 0.000 0.481 58 S N 1.000 116.717 115.700 0.029 0.000 2.461 58 S HA 0.012 4.482 4.470 0.000 0.000 0.228 58 S C 0.847 175.469 174.600 0.036 0.000 1.005 58 S CA 0.597 58.816 58.200 0.031 0.000 0.942 58 S CB -0.578 62.638 63.200 0.028 0.000 0.776 58 S HN 0.941 nan 8.310 nan 0.000 0.514 59 T N 3.086 117.663 114.554 0.039 0.000 2.829 59 T HA 0.427 4.777 4.350 0.000 0.000 0.282 59 T C -0.827 173.904 174.700 0.052 0.000 0.990 59 T CA -0.659 61.470 62.100 0.048 0.000 1.028 59 T CB 1.224 70.124 68.868 0.053 0.000 0.951 59 T HN 0.154 nan 8.240 nan 0.000 0.460 60 D N 1.675 122.109 120.400 0.057 0.000 2.304 60 D HA 0.221 4.862 4.640 0.000 0.000 0.247 60 D C -0.073 176.270 176.300 0.070 0.000 1.089 60 D CA -0.175 53.861 54.000 0.059 0.000 0.910 60 D CB 1.036 41.872 40.800 0.060 0.000 1.199 60 D HN 0.341 nan 8.370 nan 0.000 0.426 61 S N 0.866 116.606 115.700 0.066 0.000 3.036 61 S HA 0.286 4.756 4.470 0.000 0.000 0.301 61 S C 0.104 174.752 174.600 0.079 0.000 1.205 61 S CA -0.676 57.569 58.200 0.075 0.000 0.999 61 S CB -0.176 63.063 63.200 0.065 0.000 1.337 61 S HN 0.424 nan 8.310 nan 0.000 0.515 62 T N 1.717 116.327 114.554 0.092 0.000 2.812 62 T HA 0.640 4.990 4.350 0.000 0.000 0.282 62 T C -2.928 171.833 174.700 0.101 0.000 0.990 62 T CA -2.199 59.955 62.100 0.091 0.000 0.960 62 T CB 2.208 71.131 68.868 0.092 0.000 0.948 62 T HN 0.187 nan 8.240 nan 0.000 0.438 63 P HA 0.445 nan 4.420 nan 0.000 0.287 63 P C -0.447 176.897 177.300 0.073 0.000 1.296 63 P CA -0.677 62.466 63.100 0.072 0.000 0.811 63 P CB 0.985 32.723 31.700 0.063 0.000 1.211 64 V N 0.709 120.667 119.914 0.074 0.000 2.572 64 V HA 0.152 4.273 4.120 0.000 0.000 0.291 64 V C 1.241 177.390 176.094 0.093 0.000 1.039 64 V CA 0.306 62.654 62.300 0.081 0.000 1.055 64 V CB 0.138 32.010 31.823 0.082 0.000 0.969 64 V HN 0.755 nan 8.190 nan 0.000 0.482 65 T N 1.711 116.335 114.554 0.117 0.000 2.918 65 T HA 0.435 4.785 4.350 0.000 0.000 0.283 65 T C -0.276 174.482 174.700 0.098 0.000 1.001 65 T CA -0.799 61.410 62.100 0.182 0.000 1.041 65 T CB 1.408 70.501 68.868 0.375 0.000 1.028 65 T HN 0.573 nan 8.240 nan 0.000 0.511 66 N N 0.892 119.630 118.700 0.064 0.000 2.533 66 N HA 0.137 4.878 4.740 0.000 0.000 0.289 66 N C 0.672 175.993 175.510 -0.316 0.000 1.103 66 N CA -0.647 52.350 53.050 -0.087 0.000 0.877 66 N CB 2.121 40.616 38.487 0.013 0.000 1.419 66 N HN 0.917 nan 8.380 nan 0.000 0.517 67 Q N 2.091 121.463 119.800 -0.713 0.000 2.369 67 Q HA 0.014 4.354 4.340 0.000 0.000 0.206 67 Q C -0.036 175.797 176.000 -0.278 0.000 0.963 67 Q CA 0.492 55.792 55.803 -0.838 0.000 0.894 67 Q CB 0.125 28.316 28.738 -0.911 0.000 0.965 67 Q HN 0.396 nan 8.270 nan 0.000 0.475 68 K N -0.080 120.232 120.400 -0.145 0.000 1.888 68 K HA -0.170 4.150 4.320 0.000 0.000 0.330 68 K C -0.175 176.375 176.600 -0.084 0.000 1.719 68 K CA 1.415 57.648 56.287 -0.091 0.000 0.669 68 K CB -1.813 30.632 32.500 -0.091 0.000 0.941 68 K HN 0.256 nan 8.250 nan 0.000 0.795 69 S N 1.818 117.464 115.700 -0.090 0.000 4.183 69 S HA 0.264 4.734 4.470 0.000 0.000 0.195 69 S C -0.037 174.533 174.600 -0.051 0.000 1.421 69 S CA 0.272 58.431 58.200 -0.069 0.000 0.920 69 S CB -0.565 62.592 63.200 -0.072 0.000 1.525 69 S HN 0.504 nan 8.310 nan 0.000 0.447 70 S N -0.156 115.518 115.700 -0.044 0.000 2.570 70 S HA 0.653 5.123 4.470 0.000 0.000 0.270 70 S C 0.010 174.616 174.600 0.010 0.000 1.149 70 S CA -0.845 57.335 58.200 -0.034 0.000 0.837 70 S CB 1.286 64.389 63.200 -0.161 0.000 1.124 70 S HN 0.316 nan 8.310 nan 0.000 0.465 71 G N 0.343 109.185 108.800 0.070 0.000 3.882 71 G HA2 0.286 4.246 3.960 0.000 0.000 0.283 71 G HA3 0.286 4.246 3.960 0.000 0.000 0.283 71 G C 0.343 175.368 174.900 0.207 0.000 1.283 71 G CA -0.718 44.457 45.100 0.126 0.000 1.402 71 G HN 0.685 nan 8.290 nan 0.000 0.618 72 R N 0.049 120.607 120.500 0.095 0.000 2.391 72 R HA 0.079 4.419 4.340 0.000 0.000 0.249 72 R C 2.224 178.608 176.300 0.140 0.000 0.957 72 R CA 0.202 56.390 56.100 0.146 0.000 1.093 72 R CB -0.481 29.828 30.300 0.016 0.000 1.156 72 R HN 0.645 nan 8.270 nan 0.000 0.526 73 C N 0.517 119.835 119.300 0.031 0.000 2.376 73 C HA -0.152 4.308 4.460 0.000 0.000 0.275 73 C C 2.562 177.561 174.990 0.016 0.000 1.200 73 C CA 0.461 59.365 59.018 -0.190 0.000 1.756 73 C CB -1.444 25.788 27.740 -0.847 0.000 2.050 73 C HN 0.753 nan 8.230 nan 0.000 0.460 74 W N 2.380 123.639 121.300 -0.068 0.000 2.338 74 W HA -0.058 4.602 4.660 0.000 0.000 0.304 74 W C 2.005 178.632 176.519 0.180 0.000 1.212 74 W CA 1.053 58.477 57.345 0.131 0.000 1.264 74 W CB -1.735 27.855 29.460 0.216 0.000 1.142 74 W HN 0.336 nan 8.180 nan 0.000 0.512 75 L N -0.558 120.267 121.223 -0.664 0.000 2.056 75 L HA -0.169 4.172 4.340 0.000 0.000 0.207 75 L C 2.776 179.468 176.870 -0.296 0.000 1.078 75 L CA 1.468 55.923 54.840 -0.641 0.000 0.749 75 L CB -1.060 40.578 42.059 -0.702 0.000 0.901 75 L HN -0.222 nan 8.230 nan 0.000 0.433 76 F N 0.218 120.015 119.950 -0.256 0.000 2.113 76 F HA -0.178 4.349 4.527 0.000 0.000 0.297 76 F C 2.629 178.357 175.800 -0.120 0.000 1.103 76 F CA 1.328 59.229 58.000 -0.165 0.000 1.248 76 F CB -0.794 38.116 39.000 -0.150 0.000 0.999 76 F HN -0.011 nan 8.300 nan 0.000 0.475 77 A N -0.203 122.662 122.820 0.076 0.000 1.930 77 A HA -0.027 4.293 4.320 0.000 0.000 0.217 77 A C 2.381 180.075 177.584 0.183 0.000 1.175 77 A CA 1.641 53.706 52.037 0.048 0.000 0.627 77 A CB -1.275 17.618 19.000 -0.179 0.000 0.815 77 A HN 0.302 nan 8.150 nan 0.000 0.443 78 A N -0.239 122.665 122.820 0.139 0.000 1.898 78 A HA -0.085 4.235 4.320 0.000 0.000 0.216 78 A C 2.409 179.838 177.584 -0.257 0.000 1.181 78 A CA 2.437 54.351 52.037 -0.206 0.000 0.620 78 A CB -1.242 16.991 19.000 -1.278 0.000 0.819 78 A HN 0.721 nan 8.150 nan 0.000 0.442 79 T N -2.668 111.753 114.554 -0.221 0.000 2.985 79 T HA -0.053 4.297 4.350 0.000 0.000 0.266 79 T C 1.571 176.272 174.700 0.000 0.000 1.076 79 T CA 1.055 63.111 62.100 -0.074 0.000 1.135 79 T CB -0.408 68.388 68.868 -0.120 0.000 0.890 79 T HN 0.323 nan 8.240 nan 0.000 0.480 80 N N 1.256 119.960 118.700 0.006 0.000 2.223 80 N HA -0.081 4.659 4.740 0.000 0.000 0.185 80 N C 1.967 177.526 175.510 0.082 0.000 1.016 80 N CA 0.826 53.906 53.050 0.051 0.000 0.863 80 N CB -0.362 38.161 38.487 0.059 0.000 0.983 80 N HN 0.479 nan 8.380 nan 0.000 0.429 81 Q N 0.683 120.542 119.800 0.098 0.000 2.083 81 Q HA -0.000 4.340 4.340 0.000 0.000 0.198 81 Q C 1.957 178.027 176.000 0.116 0.000 0.969 81 Q CA 0.820 56.694 55.803 0.118 0.000 0.838 81 Q CB 0.014 28.847 28.738 0.159 0.000 0.900 81 Q HN 0.382 nan 8.270 nan 0.000 0.436 82 L N 0.861 122.160 121.223 0.127 0.000 2.209 82 L HA -0.052 4.288 4.340 0.000 0.000 0.207 82 L C 2.690 179.654 176.870 0.157 0.000 1.094 82 L CA 0.861 55.787 54.840 0.143 0.000 0.790 82 L CB -0.504 41.664 42.059 0.181 0.000 0.932 82 L HN 0.196 nan 8.230 nan 0.000 0.447 83 R N 0.387 120.995 120.500 0.180 0.000 2.117 83 R HA -0.201 4.139 4.340 0.000 0.000 0.243 83 R C 1.985 178.420 176.300 0.225 0.000 1.143 83 R CA 1.299 57.567 56.100 0.280 0.000 0.968 83 R CB -0.745 29.693 30.300 0.229 0.000 0.863 83 R HN 0.181 nan 8.270 nan 0.000 0.444 84 L N 2.227 123.538 121.223 0.146 0.000 2.127 84 L HA -0.150 4.190 4.340 0.000 0.000 0.211 84 L C 1.839 178.752 176.870 0.072 0.000 1.089 84 L CA 1.528 56.431 54.840 0.106 0.000 0.757 84 L CB -1.147 40.962 42.059 0.084 0.000 0.899 84 L HN 0.301 nan 8.230 nan 0.000 0.434 85 N N -0.782 117.955 118.700 0.063 0.000 2.188 85 N HA -0.099 4.642 4.740 0.000 0.000 0.184 85 N C 1.917 177.415 175.510 -0.021 0.000 1.018 85 N CA 1.223 54.286 53.050 0.022 0.000 0.858 85 N CB -0.141 38.358 38.487 0.020 0.000 0.989 85 N HN 0.215 nan 8.380 nan 0.000 0.426 86 V N 1.548 121.430 119.914 -0.052 0.000 2.407 86 V HA -0.080 4.040 4.120 0.000 0.000 0.245 86 V C 2.459 178.433 176.094 -0.200 0.000 1.041 86 V CA 0.859 63.021 62.300 -0.229 0.000 1.040 86 V CB -0.517 30.930 31.823 -0.627 0.000 0.671 86 V HN 0.163 nan 8.190 nan 0.000 0.455 87 L N 0.071 121.255 121.223 -0.065 0.000 2.012 87 L HA -0.210 4.130 4.340 0.000 0.000 0.210 87 L C 2.762 179.646 176.870 0.023 0.000 1.073 87 L CA 2.066 56.921 54.840 0.026 0.000 0.748 87 L CB -0.570 41.558 42.059 0.116 0.000 0.891 87 L HN 0.398 nan 8.230 nan 0.000 0.431 88 S N -0.678 115.035 115.700 0.020 0.000 2.345 88 S HA -0.238 4.232 4.470 0.000 0.000 0.220 88 S C 1.972 176.578 174.600 0.010 0.000 1.031 88 S CA 1.604 59.817 58.200 0.022 0.000 0.996 88 S CB -0.121 63.092 63.200 0.022 0.000 0.882 88 S HN 0.451 nan 8.310 nan 0.000 0.445 89 E N 0.129 120.325 120.200 -0.007 0.000 2.072 89 E HA -0.053 4.298 4.350 0.000 0.000 0.191 89 E C 1.588 178.190 176.600 0.004 0.000 0.985 89 E CA 1.007 57.403 56.400 -0.007 0.000 0.801 89 E CB -0.107 29.583 29.700 -0.017 0.000 0.750 89 E HN 0.529 nan 8.360 nan 0.000 0.452 90 L N 0.748 121.966 121.223 -0.009 0.000 2.592 90 L HA 0.094 4.434 4.340 0.000 0.000 0.227 90 L C 0.438 177.353 176.870 0.076 0.000 1.127 90 L CA -0.134 54.719 54.840 0.021 0.000 0.884 90 L CB -0.450 41.568 42.059 -0.069 0.000 1.065 90 L HN 0.202 nan 8.230 nan 0.000 0.457 91 N N 1.473 120.207 118.700 0.057 0.000 2.696 91 N HA -0.205 4.535 4.740 0.000 0.000 0.256 91 N C -0.892 174.686 175.510 0.113 0.000 1.031 91 N CA 0.495 53.592 53.050 0.079 0.000 0.730 91 N CB -1.091 37.444 38.487 0.079 0.000 0.894 91 N HN 0.311 nan 8.380 nan 0.000 0.544 92 L N 0.192 121.480 121.223 0.108 0.000 2.331 92 L HA 0.353 4.693 4.340 0.000 0.000 0.275 92 L C 1.663 178.618 176.870 0.142 0.000 1.022 92 L CA -0.864 54.066 54.840 0.150 0.000 0.812 92 L CB 1.498 43.657 42.059 0.166 0.000 1.257 92 L HN 0.174 nan 8.230 nan 0.000 0.435 93 K N 1.079 121.566 120.400 0.145 0.000 2.076 93 K HA 0.083 4.404 4.320 0.000 0.000 0.204 93 K C -0.073 176.610 176.600 0.139 0.000 1.051 93 K CA 1.057 57.417 56.287 0.122 0.000 0.949 93 K CB 0.450 33.013 32.500 0.104 0.000 0.726 93 K HN 0.642 nan 8.250 nan 0.000 0.443 94 E N -0.873 119.433 120.200 0.177 0.000 2.314 94 E HA 0.350 4.700 4.350 0.000 0.000 0.272 94 E C -1.821 174.958 176.600 0.299 0.000 0.884 94 E CA -0.743 55.770 56.400 0.188 0.000 0.753 94 E CB 2.149 31.931 29.700 0.137 0.000 1.213 94 E HN 0.033 nan 8.360 nan 0.000 0.432 95 F N 1.215 121.219 119.950 0.090 0.000 2.669 95 F HA 0.324 4.851 4.527 0.000 0.000 0.315 95 F C -1.748 174.077 175.800 0.041 0.000 1.109 95 F CA -0.228 57.825 58.000 0.088 0.000 1.028 95 F CB 1.594 40.663 39.000 0.115 0.000 1.287 95 F HN 0.387 nan 8.300 nan 0.000 0.452 96 E N 5.231 124.798 120.200 -1.054 0.000 2.331 96 E HA 0.506 4.856 4.350 0.000 0.000 0.275 96 E C -1.486 174.427 176.600 -1.146 0.000 0.895 96 E CA -0.925 55.000 56.400 -0.791 0.000 0.753 96 E CB 2.877 32.332 29.700 -0.408 0.000 1.216 96 E HN 0.559 nan 8.360 nan 0.000 0.434 97 L N 1.304 122.152 121.223 -0.624 0.000 2.399 97 L HA 0.256 4.596 4.340 0.000 0.000 0.266 97 L C 0.566 177.218 176.870 -0.364 0.000 1.114 97 L CA -0.345 54.258 54.840 -0.395 0.000 0.804 97 L CB 1.361 43.376 42.059 -0.075 0.000 1.146 97 L HN 0.424 nan 8.230 nan 0.000 0.451 98 S N 1.081 116.593 115.700 -0.312 0.000 2.466 98 S HA 0.030 4.500 4.470 0.000 0.000 0.286 98 S C 0.735 175.270 174.600 -0.108 0.000 1.221 98 S CA -0.465 57.620 58.200 -0.192 0.000 1.091 98 S CB 0.529 63.673 63.200 -0.092 0.000 0.956 98 S HN 0.609 nan 8.310 nan 0.000 0.501 99 Q N 4.459 124.109 119.800 -0.249 0.000 2.187 99 Q HA 0.146 4.486 4.340 0.000 0.000 0.199 99 Q C 2.412 178.396 176.000 -0.027 0.000 0.957 99 Q CA 1.480 57.087 55.803 -0.327 0.000 0.857 99 Q CB -0.368 27.805 28.738 -0.942 0.000 0.929 99 Q HN 0.865 nan 8.270 nan 0.000 0.453 100 A N -0.081 122.781 122.820 0.070 0.000 1.933 100 A HA -0.229 4.091 4.320 0.000 0.000 0.218 100 A C 1.892 179.787 177.584 0.518 0.000 1.175 100 A CA 1.325 53.529 52.037 0.278 0.000 0.628 100 A CB -0.858 18.174 19.000 0.054 0.000 0.814 100 A HN 0.493 nan 8.150 nan 0.000 0.444 101 Y N 0.630 121.135 120.300 0.342 0.000 2.097 101 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 101 Y C 1.982 177.938 175.900 0.094 0.000 1.152 101 Y CA 2.160 60.324 58.100 0.107 0.000 1.136 101 Y CB -0.326 38.122 38.460 -0.020 0.000 0.975 101 Y HN 0.229 nan 8.280 nan 0.000 0.498 102 L N -1.520 119.840 121.223 0.227 0.000 2.093 102 L HA -0.180 4.160 4.340 0.000 0.000 0.208 102 L C 2.301 179.262 176.870 0.152 0.000 1.085 102 L CA 1.118 56.037 54.840 0.132 0.000 0.755 102 L CB -0.757 41.374 42.059 0.121 0.000 0.904 102 L HN 0.255 nan 8.230 nan 0.000 0.435 103 F N 0.626 120.606 119.950 0.049 0.000 2.102 103 F HA -0.289 4.238 4.527 0.000 0.000 0.298 103 F C 2.356 178.227 175.800 0.118 0.000 1.105 103 F CA 1.266 59.326 58.000 0.100 0.000 1.239 103 F CB -0.611 38.483 39.000 0.158 0.000 0.991 103 F HN -0.032 nan 8.300 nan 0.000 0.474 104 F N -0.237 119.675 119.950 -0.064 0.000 2.069 104 F HA -0.295 4.232 4.527 0.000 0.000 0.298 104 F C 2.161 177.769 175.800 -0.320 0.000 1.113 104 F CA 2.019 59.879 58.000 -0.234 0.000 1.214 104 F CB -0.971 37.861 39.000 -0.280 0.000 0.978 104 F HN -0.003 nan 8.300 nan 0.000 0.474 105 Y N 0.292 120.500 120.300 -0.155 0.000 2.242 105 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 105 Y C 2.336 178.091 175.900 -0.242 0.000 1.137 105 Y CA 1.501 59.368 58.100 -0.389 0.000 1.181 105 Y CB -1.274 36.597 38.460 -0.982 0.000 0.989 105 Y HN 0.205 nan 8.280 nan 0.000 0.527 106 D N 0.123 120.530 120.400 0.013 0.000 2.097 106 D HA -0.195 4.445 4.640 0.000 0.000 0.195 106 D C 2.181 178.455 176.300 -0.045 0.000 0.989 106 D CA 1.577 55.628 54.000 0.085 0.000 0.827 106 D CB -0.084 40.875 40.800 0.265 0.000 0.966 106 D HN 0.194 nan 8.370 nan 0.000 0.456 107 K N -0.684 119.567 120.400 -0.248 0.000 2.057 107 K HA -0.136 4.184 4.320 0.000 0.000 0.207 107 K C 2.142 178.546 176.600 -0.325 0.000 1.049 107 K CA 0.882 56.929 56.287 -0.400 0.000 0.931 107 K CB -0.262 31.760 32.500 -0.796 0.000 0.714 107 K HN 0.160 nan 8.250 nan 0.000 0.440 108 L N 1.765 122.792 121.223 -0.326 0.000 2.017 108 L HA -0.165 4.176 4.340 0.000 0.000 0.208 108 L C 1.978 178.840 176.870 -0.013 0.000 1.073 108 L CA 1.871 56.605 54.840 -0.176 0.000 0.745 108 L CB -0.465 41.510 42.059 -0.140 0.000 0.894 108 L HN 0.183 nan 8.230 nan 0.000 0.432 109 E N 0.090 120.311 120.200 0.035 0.000 2.077 109 E HA -0.247 4.103 4.350 0.000 0.000 0.193 109 E C 2.202 178.871 176.600 0.115 0.000 0.989 109 E CA 1.393 57.858 56.400 0.108 0.000 0.800 109 E CB -0.192 29.589 29.700 0.135 0.000 0.746 109 E HN 0.580 nan 8.360 nan 0.000 0.452 110 K N 0.577 121.004 120.400 0.044 0.000 2.057 110 K HA -0.086 4.234 4.320 0.000 0.000 0.207 110 K C 2.204 178.883 176.600 0.132 0.000 1.049 110 K CA 1.146 57.470 56.287 0.062 0.000 0.931 110 K CB -0.154 32.328 32.500 -0.030 0.000 0.714 110 K HN 0.041 nan 8.250 nan 0.000 0.440 111 A N 1.748 124.593 122.820 0.041 0.000 1.883 111 A HA -0.258 4.062 4.320 0.000 0.000 0.217 111 A C 1.945 179.660 177.584 0.219 0.000 1.186 111 A CA 2.115 54.196 52.037 0.074 0.000 0.624 111 A CB -0.757 18.232 19.000 -0.019 0.000 0.822 111 A HN 0.359 nan 8.150 nan 0.000 0.444 112 N N -1.756 117.052 118.700 0.179 0.000 2.120 112 N HA -0.203 4.537 4.740 0.000 0.000 0.188 112 N C 1.594 177.218 175.510 0.190 0.000 1.024 112 N CA 1.811 54.966 53.050 0.175 0.000 0.852 112 N CB -0.463 38.109 38.487 0.142 0.000 1.003 112 N HN 0.515 nan 8.380 nan 0.000 0.424 113 Y N -0.104 120.255 120.300 0.097 0.000 2.165 113 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 113 Y C 2.058 178.020 175.900 0.102 0.000 1.155 113 Y CA 1.922 60.071 58.100 0.081 0.000 1.164 113 Y CB -0.697 37.810 38.460 0.077 0.000 0.978 113 Y HN 0.204 nan 8.280 nan 0.000 0.513 114 F N 0.131 120.180 119.950 0.165 0.000 2.126 114 F HA -0.271 4.256 4.527 0.000 0.000 0.299 114 F C 1.825 177.639 175.800 0.022 0.000 1.096 114 F CA 1.828 59.880 58.000 0.087 0.000 1.255 114 F CB -0.683 38.362 39.000 0.076 0.000 0.997 114 F HN 0.023 nan 8.300 nan 0.000 0.479 115 L N 0.129 121.330 121.223 -0.036 0.000 2.042 115 L HA -0.237 4.103 4.340 0.000 0.000 0.210 115 L C 2.190 178.923 176.870 -0.228 0.000 1.076 115 L CA 1.914 56.658 54.840 -0.160 0.000 0.749 115 L CB -0.953 41.127 42.059 0.036 0.000 0.893 115 L HN 0.192 nan 8.230 nan 0.000 0.432 116 D N -0.914 119.370 120.400 -0.193 0.000 2.117 116 D HA -0.188 4.452 4.640 0.000 0.000 0.198 116 D C 2.317 178.452 176.300 -0.275 0.000 0.982 116 D CA 0.875 54.739 54.000 -0.225 0.000 0.828 116 D CB 0.170 40.813 40.800 -0.261 0.000 0.967 116 D HN 0.161 nan 8.370 nan 0.000 0.464 117 Q N -0.095 119.506 119.800 -0.332 0.000 2.124 117 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 117 Q C 2.252 178.103 176.000 -0.248 0.000 0.977 117 Q CA 0.641 56.284 55.803 -0.268 0.000 0.850 117 Q CB -0.114 28.518 28.738 -0.178 0.000 0.901 117 Q HN 0.458 nan 8.270 nan 0.000 0.429 118 I N 0.089 120.431 120.570 -0.380 0.000 2.252 118 I HA -0.192 3.978 4.170 0.000 0.000 0.245 118 I C 2.427 178.429 176.117 -0.192 0.000 1.102 118 I CA 0.806 61.908 61.300 -0.330 0.000 1.385 118 I CB -1.131 36.574 38.000 -0.490 0.000 1.064 118 I HN -0.024 nan 8.210 nan 0.000 0.414 119 V N 1.451 121.256 119.914 -0.183 0.000 2.295 119 V HA -0.256 3.865 4.120 0.000 0.000 0.246 119 V C 2.684 178.717 176.094 -0.103 0.000 1.049 119 V CA 2.154 64.380 62.300 -0.123 0.000 1.024 119 V CB -0.945 30.809 31.823 -0.115 0.000 0.648 119 V HN 0.572 nan 8.190 nan 0.000 0.447 120 S N 0.702 116.332 115.700 -0.117 0.000 2.447 120 S HA -0.116 4.354 4.470 0.000 0.000 0.233 120 S C 1.672 176.230 174.600 -0.069 0.000 1.006 120 S CA 1.256 59.401 58.200 -0.093 0.000 0.957 120 S CB -0.374 62.761 63.200 -0.108 0.000 0.773 120 S HN 0.730 nan 8.310 nan 0.000 0.507 121 S N -0.161 115.497 115.700 -0.070 0.000 2.593 121 S HA 0.652 5.122 4.470 0.000 0.000 0.236 121 S C 1.423 176.003 174.600 -0.032 0.000 0.991 121 S CA -0.002 58.174 58.200 -0.039 0.000 0.963 121 S CB 0.292 63.478 63.200 -0.022 0.000 0.865 121 S HN 0.605 nan 8.310 nan 0.000 0.488 122 A N 2.948 125.742 122.820 -0.044 0.000 2.125 122 A HA -0.106 4.214 4.320 0.000 0.000 0.219 122 A C 1.957 179.529 177.584 -0.019 0.000 1.156 122 A CA 1.403 53.419 52.037 -0.034 0.000 0.671 122 A CB -0.549 18.426 19.000 -0.041 0.000 0.794 122 A HN 0.792 nan 8.150 nan 0.000 0.459 123 D N -0.465 119.924 120.400 -0.017 0.000 2.317 123 D HA -0.083 4.557 4.640 0.000 0.000 0.211 123 D C 0.643 176.942 176.300 -0.002 0.000 0.966 123 D CA 0.307 54.301 54.000 -0.010 0.000 0.876 123 D CB -0.238 40.555 40.800 -0.012 0.000 0.927 123 D HN 0.577 nan 8.370 nan 0.000 0.519 124 Q N 0.828 120.629 119.800 0.002 0.000 2.227 124 Q HA 0.189 4.529 4.340 0.000 0.000 0.245 124 Q C -0.533 175.475 176.000 0.014 0.000 0.926 124 Q CA -0.778 55.033 55.803 0.013 0.000 0.895 124 Q CB 1.181 29.934 28.738 0.025 0.000 1.230 124 Q HN 0.043 nan 8.270 nan 0.000 0.450 125 D N 1.156 121.565 120.400 0.016 0.000 2.399 125 D HA -0.052 4.588 4.640 0.000 0.000 0.241 125 D C 0.909 177.222 176.300 0.021 0.000 1.133 125 D CA -0.019 53.990 54.000 0.016 0.000 0.890 125 D CB 0.802 41.610 40.800 0.013 0.000 1.201 125 D HN 0.450 nan 8.370 nan 0.000 0.432 126 I N 1.835 122.417 120.570 0.020 0.000 2.264 126 I HA -0.281 3.889 4.170 0.000 0.000 0.248 126 I C 1.176 177.310 176.117 0.029 0.000 1.111 126 I CA 1.668 62.984 61.300 0.026 0.000 1.382 126 I CB -0.305 37.709 38.000 0.024 0.000 1.060 126 I HN 0.341 nan 8.210 nan 0.000 0.418 127 D N -0.335 120.078 120.400 0.020 0.000 2.328 127 D HA 0.033 4.673 4.640 0.000 0.000 0.226 127 D C 0.995 177.304 176.300 0.014 0.000 1.066 127 D CA 0.485 54.495 54.000 0.015 0.000 0.861 127 D CB -0.936 39.868 40.800 0.007 0.000 0.912 127 D HN 0.447 nan 8.370 nan 0.000 0.521 128 S N -0.577 115.138 115.700 0.025 0.000 2.576 128 S HA 0.061 4.531 4.470 0.000 0.000 0.272 128 S C 1.257 175.876 174.600 0.032 0.000 1.352 128 S CA -0.778 57.439 58.200 0.029 0.000 1.021 128 S CB 1.889 65.116 63.200 0.045 0.000 0.887 128 S HN 0.200 nan 8.310 nan 0.000 0.542 129 R N -0.199 120.306 120.500 0.009 0.000 2.081 129 R HA -0.096 4.244 4.340 0.000 0.000 0.235 129 R C 2.121 178.477 176.300 0.093 0.000 1.131 129 R CA 1.450 57.515 56.100 -0.059 0.000 0.960 129 R CB -0.508 29.658 30.300 -0.224 0.000 0.856 129 R HN 0.728 nan 8.270 nan 0.000 0.436 130 L N 0.298 121.657 121.223 0.227 0.000 2.005 130 L HA -0.103 4.237 4.340 0.000 0.000 0.207 130 L C 2.069 179.097 176.870 0.264 0.000 1.072 130 L CA 1.555 56.600 54.840 0.342 0.000 0.744 130 L CB -0.509 41.702 42.059 0.255 0.000 0.895 130 L HN -0.025 nan 8.230 nan 0.000 0.433 131 V N -0.189 119.822 119.914 0.161 0.000 2.343 131 V HA -0.278 3.842 4.120 0.000 0.000 0.247 131 V C 2.710 178.891 176.094 0.144 0.000 1.051 131 V CA 1.696 64.072 62.300 0.127 0.000 1.036 131 V CB -0.799 31.068 31.823 0.073 0.000 0.654 131 V HN 0.526 nan 8.190 nan 0.000 0.451 132 Q N -1.036 118.838 119.800 0.124 0.000 2.124 132 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 132 Q C 2.103 178.175 176.000 0.120 0.000 0.977 132 Q CA 1.907 57.767 55.803 0.095 0.000 0.850 132 Q CB -0.478 28.292 28.738 0.053 0.000 0.901 132 Q HN 0.805 nan 8.270 nan 0.000 0.429 133 Y N 0.916 121.271 120.300 0.090 0.000 2.242 133 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 133 Y C 2.041 178.036 175.900 0.160 0.000 1.137 133 Y CA 1.079 59.257 58.100 0.130 0.000 1.181 133 Y CB -0.171 38.432 38.460 0.240 0.000 0.989 133 Y HN 0.008 nan 8.280 nan 0.000 0.527 134 L N -0.531 120.852 121.223 0.266 0.000 2.083 134 L HA -0.229 4.111 4.340 0.000 0.000 0.209 134 L C 2.112 179.145 176.870 0.271 0.000 1.083 134 L CA 1.132 56.140 54.840 0.280 0.000 0.752 134 L CB -0.474 41.759 42.059 0.290 0.000 0.899 134 L HN 0.274 nan 8.230 nan 0.000 0.433 135 L N -0.931 120.411 121.223 0.199 0.000 2.478 135 L HA -0.027 4.313 4.340 0.000 0.000 0.223 135 L C 2.715 179.551 176.870 -0.057 0.000 1.140 135 L CA 0.393 55.305 54.840 0.121 0.000 0.842 135 L CB -0.584 41.548 42.059 0.122 0.000 0.953 135 L HN 0.178 nan 8.230 nan 0.000 0.452 136 A N 0.550 123.300 122.820 -0.117 0.000 1.877 136 A HA 0.117 4.437 4.320 0.000 0.000 0.216 136 A C 1.436 178.904 177.584 -0.192 0.000 1.186 136 A CA 1.635 53.569 52.037 -0.172 0.000 0.620 136 A CB -0.257 18.592 19.000 -0.252 0.000 0.822 136 A HN 0.345 nan 8.150 nan 0.000 0.443 137 A N -1.503 121.176 122.820 -0.235 0.000 3.399 137 A HA 0.529 4.849 4.320 0.000 0.000 0.262 137 A C -1.597 175.862 177.584 -0.209 0.000 1.145 137 A CA -0.209 51.703 52.037 -0.209 0.000 0.916 137 A CB 0.303 19.202 19.000 -0.169 0.000 1.360 137 A HN 0.203 nan 8.150 nan 0.000 0.628 138 P HA -0.113 nan 4.420 nan 0.000 0.220 138 P C 1.008 178.175 177.300 -0.221 0.000 1.148 138 P CA 1.984 64.915 63.100 -0.283 0.000 0.803 138 P CB 0.018 31.246 31.700 -0.786 0.000 0.782 139 T N -3.138 111.261 114.554 -0.258 0.000 3.215 139 T HA 0.149 4.499 4.350 0.000 0.000 0.271 139 T C 0.480 175.074 174.700 -0.178 0.000 1.012 139 T CA -0.668 61.282 62.100 -0.249 0.000 0.899 139 T CB -0.796 67.850 68.868 -0.370 0.000 1.089 139 T HN 0.273 nan 8.240 nan 0.000 0.552 140 E N 1.053 121.181 120.200 -0.119 0.000 2.467 140 E HA -0.023 4.327 4.350 0.000 0.000 0.264 140 E C -0.234 176.385 176.600 0.031 0.000 1.020 140 E CA -0.211 56.159 56.400 -0.050 0.000 0.945 140 E CB 0.553 30.221 29.700 -0.055 0.000 0.942 140 E HN 0.075 nan 8.360 nan 0.000 0.449 141 D N 2.381 122.860 120.400 0.133 0.000 2.224 141 D HA 0.013 4.653 4.640 0.000 0.000 0.205 141 D C 0.960 177.478 176.300 0.365 0.000 0.965 141 D CA 1.121 55.325 54.000 0.340 0.000 0.852 141 D CB -0.466 40.546 40.800 0.354 0.000 0.947 141 D HN 0.588 nan 8.370 nan 0.000 0.494 142 G N -0.639 108.213 108.800 0.087 0.000 2.594 142 G HA2 0.457 4.417 3.960 0.000 0.000 0.243 142 G HA3 0.457 4.417 3.960 0.000 0.000 0.243 142 G C 0.320 174.741 174.900 -0.799 0.000 1.229 142 G CA 0.285 45.247 45.100 -0.231 0.000 0.843 142 G HN 0.312 nan 8.290 nan 0.000 0.578 143 G N -0.750 107.021 108.800 -1.715 0.000 2.606 143 G HA2 0.539 4.499 3.960 0.000 0.000 0.300 143 G HA3 0.539 4.499 3.960 0.000 0.000 0.300 143 G C -1.418 172.890 174.900 -0.987 0.000 1.360 143 G CA -0.444 43.559 45.100 -1.829 0.000 0.783 143 G HN 0.625 nan 8.290 nan 0.000 0.484 144 Q N -1.387 118.118 119.800 -0.492 0.000 2.378 144 Q HA 0.380 4.720 4.340 0.000 0.000 0.276 144 Q C 0.282 176.439 176.000 0.263 0.000 1.083 144 Q CA -0.929 54.895 55.803 0.034 0.000 0.856 144 Q CB 2.016 30.773 28.738 0.032 0.000 1.383 144 Q HN 0.609 nan 8.270 nan 0.000 0.458 145 Y N 0.908 121.290 120.300 0.136 0.000 2.224 145 Y HA -0.260 4.291 4.550 0.000 0.000 0.289 145 Y C 2.241 178.236 175.900 0.158 0.000 1.146 145 Y CA 2.418 60.529 58.100 0.019 0.000 1.182 145 Y CB 0.223 38.496 38.460 -0.312 0.000 0.983 145 Y HN 0.690 nan 8.280 nan 0.000 0.524 146 S N -0.524 115.282 115.700 0.178 0.000 2.382 146 S HA -0.263 4.207 4.470 0.000 0.000 0.228 146 S C 1.930 176.560 174.600 0.049 0.000 1.027 146 S CA 1.566 59.817 58.200 0.085 0.000 0.991 146 S CB -0.665 62.548 63.200 0.021 0.000 0.823 146 S HN 0.537 nan 8.310 nan 0.000 0.469 147 M N 0.228 119.883 119.600 0.092 0.000 2.229 147 M HA 0.108 4.588 4.480 0.000 0.000 0.264 147 M C 1.972 178.442 176.300 0.284 0.000 1.063 147 M CA 1.428 56.807 55.300 0.131 0.000 1.114 147 M CB -0.443 32.184 32.600 0.044 0.000 1.387 147 M HN 0.448 nan 8.290 nan 0.000 0.420 148 F N 1.144 121.210 119.950 0.193 0.000 2.113 148 F HA -0.128 4.399 4.527 0.000 0.000 0.297 148 F C 1.730 177.449 175.800 -0.134 0.000 1.103 148 F CA 1.516 59.510 58.000 -0.010 0.000 1.248 148 F CB -0.294 38.524 39.000 -0.304 0.000 0.999 148 F HN -0.051 nan 8.300 nan 0.000 0.475 149 L N 0.324 121.301 121.223 -0.410 0.000 2.141 149 L HA -0.228 4.112 4.340 0.000 0.000 0.209 149 L C 2.202 178.921 176.870 -0.252 0.000 1.094 149 L CA 1.019 55.613 54.840 -0.411 0.000 0.763 149 L CB -0.896 41.072 42.059 -0.151 0.000 0.908 149 L HN 0.182 nan 8.230 nan 0.000 0.437 150 N N 0.323 118.944 118.700 -0.131 0.000 2.104 150 N HA -0.165 4.575 4.740 0.000 0.000 0.190 150 N C 1.916 177.388 175.510 -0.063 0.000 1.024 150 N CA 1.324 54.332 53.050 -0.070 0.000 0.853 150 N CB -0.329 38.149 38.487 -0.016 0.000 1.008 150 N HN 0.283 nan 8.380 nan 0.000 0.424 151 L N 0.057 121.254 121.223 -0.044 0.000 2.056 151 L HA -0.071 4.269 4.340 0.000 0.000 0.207 151 L C 2.152 179.030 176.870 0.014 0.000 1.078 151 L CA 0.634 55.521 54.840 0.079 0.000 0.749 151 L CB -0.385 41.729 42.059 0.092 0.000 0.901 151 L HN -0.030 nan 8.230 nan 0.000 0.433 152 V N -0.175 119.600 119.914 -0.232 0.000 2.515 152 V HA -0.253 3.867 4.120 0.000 0.000 0.250 152 V C 2.405 178.431 176.094 -0.113 0.000 1.058 152 V CA 1.589 63.768 62.300 -0.202 0.000 1.064 152 V CB -0.594 30.958 31.823 -0.451 0.000 0.675 152 V HN 0.410 nan 8.190 nan 0.000 0.461 153 K N 0.193 120.507 120.400 -0.143 0.000 2.097 153 K HA -0.199 4.121 4.320 0.000 0.000 0.206 153 K C 2.260 178.773 176.600 -0.145 0.000 1.049 153 K CA 1.516 57.733 56.287 -0.116 0.000 0.933 153 K CB -0.113 32.322 32.500 -0.108 0.000 0.717 153 K HN 0.385 nan 8.250 nan 0.000 0.442 154 K N -0.409 119.858 120.400 -0.222 0.000 2.166 154 K HA -0.036 4.284 4.320 0.000 0.000 0.201 154 K C 1.109 177.358 176.600 -0.584 0.000 1.052 154 K CA 0.857 56.871 56.287 -0.453 0.000 0.969 154 K CB 0.289 32.385 32.500 -0.673 0.000 0.761 154 K HN 0.075 nan 8.250 nan 0.000 0.459 155 Y N -0.414 119.812 120.300 -0.123 0.000 2.444 155 Y HA 0.287 4.837 4.550 0.000 0.000 0.252 155 Y C 1.110 177.113 175.900 0.172 0.000 1.091 155 Y CA 0.211 58.266 58.100 -0.076 0.000 1.276 155 Y CB 0.935 39.225 38.460 -0.284 0.000 1.170 155 Y HN 0.279 nan 8.280 nan 0.000 0.517 156 G N 1.149 110.093 108.800 0.240 0.000 2.553 156 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 156 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 156 G C -1.000 174.070 174.900 0.283 0.000 1.277 156 G CA -0.228 45.005 45.100 0.222 0.000 0.910 156 G HN 0.151 nan 8.290 nan 0.000 0.576 157 L N 0.032 121.368 121.223 0.188 0.000 2.465 157 L HA 0.826 5.166 4.340 0.000 0.000 0.257 157 L C 0.182 176.933 176.870 -0.198 0.000 0.988 157 L CA -1.020 53.853 54.840 0.054 0.000 0.827 157 L CB 2.259 44.451 42.059 0.221 0.000 1.397 157 L HN 1.031 nan 8.230 nan 0.000 0.410 158 I N -1.468 118.749 120.570 -0.588 0.000 2.994 158 I HA 0.698 4.868 4.170 0.000 0.000 0.306 158 I C -2.837 172.740 176.117 -0.900 0.000 1.195 158 I CA -2.650 58.051 61.300 -0.999 0.000 1.001 158 I CB 2.459 39.744 38.000 -1.191 0.000 1.244 158 I HN 0.218 nan 8.210 nan 0.000 0.437 159 P HA 0.133 nan 4.420 nan 0.000 0.271 159 P C 0.029 176.889 177.300 -0.733 0.000 1.216 159 P CA -0.325 62.159 63.100 -1.028 0.000 0.776 159 P CB 0.849 31.519 31.700 -1.717 0.000 0.881 160 K N 2.478 122.518 120.400 -0.600 0.000 2.211 160 K HA -0.212 4.108 4.320 0.000 0.000 0.204 160 K C 0.781 177.220 176.600 -0.268 0.000 1.047 160 K CA 1.520 57.581 56.287 -0.376 0.000 0.935 160 K CB -0.215 32.072 32.500 -0.355 0.000 0.728 160 K HN 0.366 nan 8.250 nan 0.000 0.452 161 D N 0.772 121.015 120.400 -0.261 0.000 2.221 161 D HA -0.162 4.478 4.640 0.000 0.000 0.204 161 D C 1.639 177.882 176.300 -0.094 0.000 0.982 161 D CA 0.980 54.934 54.000 -0.078 0.000 0.857 161 D CB 0.078 40.976 40.800 0.163 0.000 0.934 161 D HN 0.332 nan 8.370 nan 0.000 0.475 162 L N -1.769 119.319 121.223 -0.226 0.000 2.477 162 L HA 0.052 4.392 4.340 0.000 0.000 0.220 162 L C -0.009 176.848 176.870 -0.023 0.000 1.106 162 L CA 0.153 54.891 54.840 -0.170 0.000 0.851 162 L CB 0.309 42.142 42.059 -0.377 0.000 0.994 162 L HN -0.039 nan 8.230 nan 0.000 0.462 163 Y N 0.239 120.408 120.300 -0.218 0.000 2.283 163 Y HA 0.506 5.056 4.550 0.000 0.000 0.329 163 Y C -0.053 175.769 175.900 -0.130 0.000 1.181 163 Y CA -0.940 57.072 58.100 -0.147 0.000 1.283 163 Y CB 0.518 38.904 38.460 -0.123 0.000 1.186 163 Y HN -0.089 nan 8.280 nan 0.000 0.436 164 G N 1.823 110.462 108.800 -0.268 0.000 2.938 164 G HA2 0.224 4.184 3.960 0.000 0.000 0.258 164 G HA3 0.224 4.184 3.960 0.000 0.000 0.258 164 G C -0.605 174.141 174.900 -0.255 0.000 1.356 164 G CA -0.647 44.321 45.100 -0.220 0.000 1.052 164 G HN 0.407 nan 8.290 nan 0.000 0.550 165 D N 0.501 120.817 120.400 -0.139 0.000 2.663 165 D HA 0.124 4.764 4.640 0.000 0.000 0.243 165 D C 2.179 178.425 176.300 -0.091 0.000 1.218 165 D CA -0.007 53.938 54.000 -0.093 0.000 0.846 165 D CB 0.202 40.989 40.800 -0.020 0.000 1.014 165 D HN 0.186 nan 8.370 nan 0.000 0.476 166 L N 0.180 121.324 121.223 -0.132 0.000 2.017 166 L HA -0.038 4.302 4.340 0.000 0.000 0.208 166 L C -0.940 175.890 176.870 -0.067 0.000 1.073 166 L CA 0.717 55.500 54.840 -0.095 0.000 0.745 166 L CB -1.650 40.341 42.059 -0.113 0.000 0.894 166 L HN 0.043 nan 8.230 nan 0.000 0.432 167 P HA -0.117 nan 4.420 nan 0.000 0.266 167 P C 0.131 177.441 177.300 0.016 0.000 1.195 167 P CA 0.304 63.377 63.100 -0.045 0.000 0.768 167 P CB 0.291 31.936 31.700 -0.093 0.000 0.838 168 Y N 2.564 122.836 120.300 -0.046 0.000 2.151 168 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 168 Y C 2.062 177.984 175.900 0.036 0.000 1.166 168 Y CA 2.310 60.407 58.100 -0.006 0.000 1.163 168 Y CB -0.545 37.914 38.460 -0.002 0.000 0.974 168 Y HN 0.267 nan 8.280 nan 0.000 0.511 169 S N -0.702 115.038 115.700 0.067 0.000 2.474 169 S HA -0.172 4.299 4.470 0.000 0.000 0.235 169 S C 1.962 176.674 174.600 0.188 0.000 0.997 169 S CA 1.384 59.631 58.200 0.079 0.000 0.949 169 S CB -0.746 62.439 63.200 -0.025 0.000 0.766 169 S HN 0.802 nan 8.310 nan 0.000 0.517 170 T N 0.240 114.868 114.554 0.124 0.000 2.904 170 T HA -0.078 4.272 4.350 0.000 0.000 0.267 170 T C 1.755 176.429 174.700 -0.043 0.000 1.059 170 T CA 1.572 63.763 62.100 0.152 0.000 1.137 170 T CB -0.665 68.256 68.868 0.089 0.000 0.879 170 T HN 0.504 nan 8.240 nan 0.000 0.467 171 T N -1.505 112.985 114.554 -0.106 0.000 3.054 171 T HA 0.682 5.032 4.350 0.000 0.000 0.255 171 T C 0.596 175.168 174.700 -0.212 0.000 1.035 171 T CA -0.030 61.980 62.100 -0.149 0.000 0.941 171 T CB 0.249 69.040 68.868 -0.128 0.000 1.026 171 T HN 0.590 nan 8.240 nan 0.000 0.533 172 A N 1.360 124.012 122.820 -0.280 0.000 3.277 172 A HA 0.588 4.908 4.320 0.000 0.000 0.281 172 A C 0.978 178.496 177.584 -0.110 0.000 1.179 172 A CA -0.113 51.747 52.037 -0.294 0.000 0.879 172 A CB 0.021 18.626 19.000 -0.658 0.000 1.374 172 A HN 0.337 nan 8.150 nan 0.000 0.590 173 S N 0.262 116.007 115.700 0.075 0.000 2.527 173 S HA -0.071 4.399 4.470 0.000 0.000 0.222 173 S C 1.734 176.458 174.600 0.205 0.000 0.985 173 S CA 0.721 59.087 58.200 0.277 0.000 0.921 173 S CB -0.280 63.172 63.200 0.420 0.000 0.772 173 S HN 0.698 nan 8.310 nan 0.000 0.529 174 R N 1.776 122.346 120.500 0.117 0.000 2.094 174 R HA -0.189 4.151 4.340 0.000 0.000 0.239 174 R C 2.267 178.614 176.300 0.079 0.000 1.137 174 R CA 1.930 58.076 56.100 0.078 0.000 0.943 174 R CB -0.328 30.005 30.300 0.056 0.000 0.850 174 R HN 0.365 nan 8.270 nan 0.000 0.433 175 K N 0.008 120.488 120.400 0.134 0.000 2.026 175 K HA -0.197 4.123 4.320 0.000 0.000 0.208 175 K C 1.701 178.343 176.600 0.070 0.000 1.048 175 K CA 1.718 58.076 56.287 0.118 0.000 0.929 175 K CB -0.762 31.852 32.500 0.189 0.000 0.713 175 K HN 0.324 nan 8.250 nan 0.000 0.439 176 W N 1.989 123.179 121.300 -0.184 0.000 2.335 176 W HA -0.151 4.509 4.660 0.000 0.000 0.311 176 W C 1.536 177.844 176.519 -0.351 0.000 1.213 176 W CA 1.688 58.735 57.345 -0.496 0.000 1.274 176 W CB -0.878 28.324 29.460 -0.429 0.000 1.148 176 W HN 0.183 nan 8.180 nan 0.000 0.498 177 N N -0.201 118.402 118.700 -0.163 0.000 2.120 177 N HA -0.190 4.550 4.740 0.000 0.000 0.188 177 N C 2.014 177.386 175.510 -0.231 0.000 1.024 177 N CA 1.861 54.736 53.050 -0.292 0.000 0.852 177 N CB -1.042 37.345 38.487 -0.167 0.000 1.003 177 N HN 0.193 nan 8.380 nan 0.000 0.424 178 S N 0.678 116.298 115.700 -0.133 0.000 2.356 178 S HA 0.008 4.478 4.470 0.000 0.000 0.223 178 S C 2.070 176.591 174.600 -0.131 0.000 1.032 178 S CA 0.725 58.859 58.200 -0.111 0.000 1.005 178 S CB -0.240 62.929 63.200 -0.051 0.000 0.867 178 S HN 0.227 nan 8.310 nan 0.000 0.449 179 L N 0.888 122.037 121.223 -0.123 0.000 2.046 179 L HA -0.089 4.251 4.340 0.000 0.000 0.208 179 L C 2.465 179.234 176.870 -0.169 0.000 1.077 179 L CA 1.092 55.867 54.840 -0.109 0.000 0.747 179 L CB -0.511 41.508 42.059 -0.066 0.000 0.896 179 L HN 0.349 nan 8.230 nan 0.000 0.432 180 L N -1.069 120.000 121.223 -0.257 0.000 2.027 180 L HA -0.163 4.177 4.340 0.000 0.000 0.206 180 L C 2.624 179.308 176.870 -0.309 0.000 1.074 180 L CA 1.405 56.064 54.840 -0.301 0.000 0.745 180 L CB -0.837 40.953 42.059 -0.449 0.000 0.898 180 L HN 0.222 nan 8.230 nan 0.000 0.433 181 T N -1.147 113.222 114.554 -0.308 0.000 2.788 181 T HA -0.179 4.171 4.350 0.000 0.000 0.268 181 T C 1.886 176.425 174.700 -0.268 0.000 1.044 181 T CA 1.864 63.772 62.100 -0.319 0.000 1.139 181 T CB -0.260 68.441 68.868 -0.279 0.000 0.867 181 T HN 0.337 nan 8.240 nan 0.000 0.454 182 T N 1.845 116.272 114.554 -0.211 0.000 2.746 182 T HA -0.068 4.282 4.350 0.000 0.000 0.267 182 T C 2.099 176.667 174.700 -0.220 0.000 1.039 182 T CA 0.856 62.854 62.100 -0.169 0.000 1.142 182 T CB -0.082 68.713 68.868 -0.122 0.000 0.866 182 T HN 0.169 nan 8.240 nan 0.000 0.444 183 K N 1.002 121.221 120.400 -0.302 0.000 2.057 183 K HA 0.108 4.428 4.320 0.000 0.000 0.206 183 K C 2.279 178.465 176.600 -0.690 0.000 1.050 183 K CA 0.920 56.892 56.287 -0.524 0.000 0.935 183 K CB -0.707 31.471 32.500 -0.536 0.000 0.715 183 K HN 0.359 nan 8.250 nan 0.000 0.439 184 L N 0.292 121.253 121.223 -0.437 0.000 2.083 184 L HA -0.171 4.170 4.340 0.000 0.000 0.209 184 L C 2.521 179.408 176.870 0.029 0.000 1.083 184 L CA 1.214 55.936 54.840 -0.197 0.000 0.752 184 L CB -0.291 41.520 42.059 -0.414 0.000 0.899 184 L HN 0.151 nan 8.230 nan 0.000 0.433 185 R N -0.311 120.137 120.500 -0.087 0.000 2.115 185 R HA -0.180 4.160 4.340 0.000 0.000 0.230 185 R C 2.225 178.566 176.300 0.069 0.000 1.111 185 R CA 1.257 57.379 56.100 0.036 0.000 0.976 185 R CB -0.207 30.073 30.300 -0.033 0.000 0.870 185 R HN 0.416 nan 8.270 nan 0.000 0.445 186 E N 0.348 120.538 120.200 -0.016 0.000 2.047 186 E HA -0.185 4.165 4.350 0.000 0.000 0.191 186 E C 1.432 178.174 176.600 0.237 0.000 0.987 186 E CA 1.075 57.504 56.400 0.048 0.000 0.799 186 E CB 0.020 29.692 29.700 -0.047 0.000 0.752 186 E HN 0.158 nan 8.360 nan 0.000 0.449 187 F N 1.114 121.119 119.950 0.091 0.000 2.171 187 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 187 F C 2.548 178.404 175.800 0.092 0.000 1.090 187 F CA 0.848 58.906 58.000 0.096 0.000 1.293 187 F CB -1.428 37.647 39.000 0.125 0.000 1.013 187 F HN 0.127 nan 8.300 nan 0.000 0.486 188 A N -0.234 122.792 122.820 0.342 0.000 1.908 188 A HA -0.259 4.061 4.320 0.000 0.000 0.218 188 A C 2.278 179.928 177.584 0.110 0.000 1.181 188 A CA 1.942 54.088 52.037 0.181 0.000 0.627 188 A CB -0.904 18.245 19.000 0.247 0.000 0.818 188 A HN 0.447 nan 8.150 nan 0.000 0.445 189 E N -0.865 119.411 120.200 0.127 0.000 2.047 189 E HA -0.145 4.205 4.350 0.000 0.000 0.191 189 E C 1.979 178.623 176.600 0.073 0.000 0.987 189 E CA 1.574 58.025 56.400 0.085 0.000 0.799 189 E CB -0.183 29.565 29.700 0.080 0.000 0.752 189 E HN 0.538 nan 8.360 nan 0.000 0.449 190 T N 1.674 116.290 114.554 0.104 0.000 2.720 190 T HA -0.160 4.190 4.350 0.000 0.000 0.268 190 T C 1.896 176.613 174.700 0.028 0.000 1.037 190 T CA 1.213 63.355 62.100 0.070 0.000 1.144 190 T CB -0.192 68.732 68.868 0.092 0.000 0.864 190 T HN 0.147 nan 8.240 nan 0.000 0.444 191 L N 0.177 121.416 121.223 0.026 0.000 2.005 191 L HA -0.073 4.268 4.340 0.000 0.000 0.207 191 L C 2.942 179.802 176.870 -0.015 0.000 1.072 191 L CA 1.451 56.283 54.840 -0.013 0.000 0.744 191 L CB -0.408 41.633 42.059 -0.030 0.000 0.895 191 L HN 0.146 nan 8.230 nan 0.000 0.433 192 R N -0.846 119.651 120.500 -0.006 0.000 2.096 192 R HA -0.128 4.212 4.340 0.000 0.000 0.235 192 R C 2.254 178.553 176.300 -0.002 0.000 1.127 192 R CA 1.845 57.940 56.100 -0.008 0.000 0.968 192 R CB -0.573 29.726 30.300 -0.001 0.000 0.861 192 R HN 0.350 nan 8.270 nan 0.000 0.440 193 T N 0.746 115.304 114.554 0.007 0.000 2.737 193 T HA -0.117 4.233 4.350 0.000 0.000 0.265 193 T C 1.948 176.648 174.700 0.000 0.000 1.038 193 T CA 1.403 63.508 62.100 0.008 0.000 1.144 193 T CB -0.230 68.648 68.868 0.016 0.000 0.866 193 T HN 0.371 nan 8.240 nan 0.000 0.434 194 A N 1.005 123.822 122.820 -0.004 0.000 1.972 194 A HA 0.083 4.403 4.320 0.000 0.000 0.219 194 A C 2.180 179.755 177.584 -0.015 0.000 1.169 194 A CA 1.034 53.064 52.037 -0.011 0.000 0.635 194 A CB -0.744 18.245 19.000 -0.018 0.000 0.810 194 A HN 0.489 nan 8.150 nan 0.000 0.446 195 L N -1.051 120.161 121.223 -0.018 0.000 2.478 195 L HA -0.059 4.281 4.340 0.000 0.000 0.223 195 L C 2.202 179.063 176.870 -0.016 0.000 1.140 195 L CA 0.695 55.522 54.840 -0.021 0.000 0.842 195 L CB -0.201 41.841 42.059 -0.028 0.000 0.953 195 L HN 0.335 nan 8.230 nan 0.000 0.452 196 K N 0.464 120.858 120.400 -0.011 0.000 2.211 196 K HA -0.173 4.147 4.320 0.000 0.000 0.203 196 K C 1.691 178.287 176.600 -0.008 0.000 1.050 196 K CA 1.539 57.822 56.287 -0.008 0.000 0.945 196 K CB 0.102 32.600 32.500 -0.003 0.000 0.732 196 K HN 0.522 nan 8.250 nan 0.000 0.451 197 E N -0.077 120.118 120.200 -0.008 0.000 2.447 197 E HA 0.085 4.435 4.350 0.000 0.000 0.204 197 E C 0.299 176.893 176.600 -0.011 0.000 0.977 197 E CA -0.133 56.262 56.400 -0.008 0.000 0.950 197 E CB 0.456 30.152 29.700 -0.006 0.000 0.975 197 E HN 0.017 nan 8.360 nan 0.000 0.496 198 R N 1.116 121.608 120.500 -0.013 0.000 2.854 198 R HA 0.413 4.753 4.340 0.000 0.000 0.271 198 R C -0.660 175.628 176.300 -0.019 0.000 0.994 198 R CA -0.634 55.456 56.100 -0.016 0.000 0.945 198 R CB 1.939 32.229 30.300 -0.017 0.000 1.194 198 R HN 0.088 nan 8.270 nan 0.000 0.476 199 S N 0.165 115.853 115.700 -0.020 0.000 2.632 199 S HA 0.307 4.777 4.470 0.000 0.000 0.271 199 S C 1.151 175.734 174.600 -0.028 0.000 1.260 199 S CA -0.317 57.869 58.200 -0.023 0.000 1.010 199 S CB 1.707 64.894 63.200 -0.021 0.000 0.965 199 S HN 0.752 nan 8.310 nan 0.000 0.534 200 A N 1.300 124.100 122.820 -0.033 0.000 1.986 200 A HA -0.160 4.161 4.320 0.000 0.000 0.220 200 A C 1.591 179.154 177.584 -0.036 0.000 1.171 200 A CA 1.936 53.949 52.037 -0.039 0.000 0.640 200 A CB -1.359 17.614 19.000 -0.046 0.000 0.811 200 A HN 1.028 nan 8.150 nan 0.000 0.451 201 D N -0.673 119.709 120.400 -0.031 0.000 2.363 201 D HA -0.028 4.612 4.640 0.000 0.000 0.220 201 D C 0.533 176.818 176.300 -0.025 0.000 0.994 201 D CA 0.212 54.196 54.000 -0.028 0.000 0.890 201 D CB -0.246 40.539 40.800 -0.025 0.000 0.906 201 D HN 0.333 nan 8.370 nan 0.000 0.530 202 D N 0.833 121.218 120.400 -0.025 0.000 2.458 202 D HA -0.081 4.559 4.640 0.000 0.000 0.243 202 D C 1.463 177.749 176.300 -0.023 0.000 1.146 202 D CA 0.345 54.332 54.000 -0.022 0.000 0.877 202 D CB 1.237 42.025 40.800 -0.021 0.000 1.176 202 D HN 0.198 nan 8.370 nan 0.000 0.461 203 S N 4.200 119.887 115.700 -0.020 0.000 2.420 203 S HA -0.207 4.263 4.470 0.000 0.000 0.237 203 S C 2.023 176.609 174.600 -0.023 0.000 1.023 203 S CA 0.461 58.648 58.200 -0.021 0.000 0.991 203 S CB -0.090 63.100 63.200 -0.017 0.000 0.792 203 S HN 0.590 nan 8.310 nan 0.000 0.488 204 I N 1.821 122.378 120.570 -0.022 0.000 2.252 204 I HA -0.071 4.099 4.170 0.000 0.000 0.245 204 I C 2.317 178.415 176.117 -0.032 0.000 1.102 204 I CA 0.813 62.099 61.300 -0.024 0.000 1.385 204 I CB -1.191 36.796 38.000 -0.021 0.000 1.064 204 I HN 0.313 nan 8.210 nan 0.000 0.414 205 I N 0.333 120.883 120.570 -0.034 0.000 2.286 205 I HA -0.147 4.023 4.170 0.000 0.000 0.245 205 I C 2.732 178.821 176.117 -0.046 0.000 1.104 205 I CA 0.996 62.271 61.300 -0.042 0.000 1.397 205 I CB -1.282 36.694 38.000 -0.040 0.000 1.072 205 I HN 0.016 nan 8.210 nan 0.000 0.417 206 V N 0.857 120.747 119.914 -0.039 0.000 2.332 206 V HA -0.273 3.848 4.120 0.000 0.000 0.248 206 V C 2.563 178.634 176.094 -0.038 0.000 1.055 206 V CA 2.287 64.565 62.300 -0.037 0.000 1.038 206 V CB -1.171 30.634 31.823 -0.030 0.000 0.651 206 V HN 0.422 nan 8.190 nan 0.000 0.450 207 T N 0.146 114.678 114.554 -0.036 0.000 2.777 207 T HA -0.121 4.229 4.350 0.000 0.000 0.266 207 T C 1.884 176.552 174.700 -0.053 0.000 1.040 207 T CA 1.436 63.514 62.100 -0.036 0.000 1.141 207 T CB -0.297 68.554 68.868 -0.029 0.000 0.868 207 T HN 0.251 nan 8.240 nan 0.000 0.444 208 L N 1.508 122.693 121.223 -0.064 0.000 2.012 208 L HA -0.040 4.300 4.340 0.000 0.000 0.210 208 L C 2.449 179.242 176.870 -0.128 0.000 1.073 208 L CA 1.735 56.517 54.840 -0.097 0.000 0.748 208 L CB -0.511 41.494 42.059 -0.089 0.000 0.891 208 L HN 0.101 nan 8.230 nan 0.000 0.431 209 R N -0.743 119.699 120.500 -0.097 0.000 2.081 209 R HA -0.202 4.138 4.340 0.000 0.000 0.235 209 R C 2.246 178.504 176.300 -0.070 0.000 1.131 209 R CA 1.609 57.656 56.100 -0.089 0.000 0.960 209 R CB -0.380 29.883 30.300 -0.061 0.000 0.856 209 R HN 0.537 nan 8.270 nan 0.000 0.436 210 E N 0.983 121.152 120.200 -0.052 0.000 2.072 210 E HA -0.219 4.131 4.350 0.000 0.000 0.191 210 E C 1.905 178.488 176.600 -0.029 0.000 0.985 210 E CA 1.098 57.481 56.400 -0.028 0.000 0.801 210 E CB 0.167 29.855 29.700 -0.020 0.000 0.750 210 E HN 0.373 nan 8.360 nan 0.000 0.452 211 Q N -0.260 119.505 119.800 -0.059 0.000 2.124 211 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 211 Q C 2.208 178.149 176.000 -0.097 0.000 0.977 211 Q CA 1.635 57.401 55.803 -0.060 0.000 0.850 211 Q CB -0.064 28.624 28.738 -0.083 0.000 0.901 211 Q HN 0.399 nan 8.270 nan 0.000 0.429 212 M N 0.063 119.538 119.600 -0.209 0.000 2.132 212 M HA -0.202 4.278 4.480 0.000 0.000 0.263 212 M C 2.137 178.455 176.300 0.030 0.000 1.065 212 M CA 1.491 56.600 55.300 -0.317 0.000 1.122 212 M CB -0.149 32.149 32.600 -0.504 0.000 1.365 212 M HN 0.190 nan 8.290 nan 0.000 0.411 213 Q N -0.214 119.614 119.800 0.047 0.000 2.096 213 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 213 Q C 2.144 178.252 176.000 0.181 0.000 0.982 213 Q CA 1.552 57.428 55.803 0.121 0.000 0.850 213 Q CB -0.279 28.507 28.738 0.080 0.000 0.901 213 Q HN 0.445 nan 8.270 nan 0.000 0.422 214 R N 0.700 121.285 120.500 0.141 0.000 2.083 214 R HA -0.219 4.121 4.340 0.000 0.000 0.237 214 R C 2.039 178.484 176.300 0.243 0.000 1.137 214 R CA 1.738 57.952 56.100 0.189 0.000 0.951 214 R CB -0.010 30.361 30.300 0.119 0.000 0.851 214 R HN 0.102 nan 8.270 nan 0.000 0.434 215 E N 0.414 120.743 120.200 0.216 0.000 2.106 215 E HA -0.120 4.230 4.350 0.000 0.000 0.192 215 E C 1.814 178.576 176.600 0.270 0.000 0.984 215 E CA 1.345 57.902 56.400 0.261 0.000 0.806 215 E CB -0.103 29.813 29.700 0.360 0.000 0.750 215 E HN 0.433 nan 8.360 nan 0.000 0.458 216 I N -0.141 120.606 120.570 0.295 0.000 2.179 216 I HA -0.212 3.958 4.170 0.000 0.000 0.242 216 I C 2.062 178.290 176.117 0.186 0.000 1.088 216 I CA 1.006 62.436 61.300 0.217 0.000 1.357 216 I CB -0.326 37.797 38.000 0.207 0.000 1.051 216 I HN 0.155 nan 8.210 nan 0.000 0.409 217 F N 1.840 121.869 119.950 0.131 0.000 2.134 217 F HA -0.219 4.308 4.527 0.000 0.000 0.299 217 F C 2.731 178.644 175.800 0.189 0.000 1.097 217 F CA 1.651 59.738 58.000 0.146 0.000 1.264 217 F CB -0.378 38.711 39.000 0.149 0.000 1.001 217 F HN -0.145 nan 8.300 nan 0.000 0.479 218 R N 0.487 121.050 120.500 0.105 0.000 2.083 218 R HA -0.179 4.161 4.340 0.000 0.000 0.237 218 R C 2.308 178.621 176.300 0.021 0.000 1.137 218 R CA 2.125 58.248 56.100 0.038 0.000 0.951 218 R CB -0.641 29.745 30.300 0.143 0.000 0.851 218 R HN 0.425 nan 8.270 nan 0.000 0.434 219 L N 0.109 121.402 121.223 0.117 0.000 2.083 219 L HA -0.186 4.154 4.340 0.000 0.000 0.209 219 L C 2.710 179.802 176.870 0.370 0.000 1.083 219 L CA 1.313 56.291 54.840 0.230 0.000 0.752 219 L CB -0.296 41.892 42.059 0.215 0.000 0.899 219 L HN 0.330 nan 8.230 nan 0.000 0.433 220 M N -0.461 119.289 119.600 0.249 0.000 2.159 220 M HA -0.164 4.317 4.480 0.000 0.000 0.263 220 M C 2.518 178.979 176.300 0.267 0.000 1.063 220 M CA 1.964 57.509 55.300 0.408 0.000 1.110 220 M CB -0.381 32.283 32.600 0.106 0.000 1.374 220 M HN 0.377 nan 8.290 nan 0.000 0.411 221 S N 0.397 116.059 115.700 -0.064 0.000 2.507 221 S HA -0.046 4.424 4.470 0.000 0.000 0.235 221 S C 1.629 176.184 174.600 -0.073 0.000 0.988 221 S CA 0.697 58.829 58.200 -0.114 0.000 0.944 221 S CB -0.683 62.301 63.200 -0.360 0.000 0.762 221 S HN 0.492 nan 8.310 nan 0.000 0.526 222 L N -1.175 120.014 121.223 -0.057 0.000 2.270 222 L HA 0.202 4.542 4.340 0.000 0.000 0.210 222 L C 1.683 178.228 176.870 -0.541 0.000 1.104 222 L CA 0.901 55.572 54.840 -0.282 0.000 0.804 222 L CB -0.335 41.512 42.059 -0.353 0.000 0.937 222 L HN 0.305 nan 8.230 nan 0.000 0.450 223 F N -1.272 118.483 119.950 -0.324 0.000 2.678 223 F HA 0.275 4.803 4.527 0.000 0.000 0.291 223 F C 0.782 176.255 175.800 -0.546 0.000 1.123 223 F CA 0.258 57.895 58.000 -0.605 0.000 1.395 223 F CB 0.292 38.467 39.000 -1.375 0.000 1.121 223 F HN -0.118 nan 8.300 nan 0.000 0.592 224 M N -0.376 119.122 119.600 -0.169 0.000 2.465 224 M HA 0.240 4.720 4.480 0.000 0.000 0.284 224 M C -1.597 174.712 176.300 0.015 0.000 1.212 224 M CA -0.778 54.500 55.300 -0.037 0.000 0.910 224 M CB 2.558 35.266 32.600 0.180 0.000 1.725 224 M HN -0.291 nan 8.290 nan 0.000 0.477 225 D N 2.037 122.393 120.400 -0.074 0.000 2.264 225 D HA 0.365 5.005 4.640 0.000 0.000 0.249 225 D C -0.478 175.561 176.300 -0.434 0.000 1.070 225 D CA -0.267 53.661 54.000 -0.119 0.000 0.912 225 D CB 1.711 42.496 40.800 -0.026 0.000 1.193 225 D HN 0.550 nan 8.370 nan 0.000 0.427 226 I N 1.649 121.958 120.570 -0.434 0.000 2.692 226 I HA 0.062 4.232 4.170 0.000 0.000 0.284 226 I C -2.122 173.686 176.117 -0.516 0.000 1.159 226 I CA -1.424 59.454 61.300 -0.703 0.000 1.423 226 I CB 0.786 38.811 38.000 0.043 0.000 1.380 226 I HN 0.036 nan 8.210 nan 0.000 0.580 227 P HA -0.030 nan 4.420 nan 0.000 0.266 227 P C -1.993 175.188 177.300 -0.199 0.000 1.186 227 P CA -0.614 62.086 63.100 -0.666 0.000 0.767 227 P CB -0.048 31.350 31.700 -0.504 0.000 0.820 228 P HA -0.082 nan 4.420 nan 0.000 0.222 228 P C -0.003 177.321 177.300 0.040 0.000 1.147 228 P CA 1.310 64.407 63.100 -0.005 0.000 0.790 228 P CB 0.153 31.860 31.700 0.012 0.000 0.780 229 V N -4.384 115.569 119.914 0.065 0.000 2.925 229 V HA 0.472 4.592 4.120 0.000 0.000 0.311 229 V C -0.419 175.783 176.094 0.179 0.000 1.104 229 V CA -1.297 61.078 62.300 0.124 0.000 0.954 229 V CB 1.805 33.728 31.823 0.168 0.000 1.022 229 V HN -0.181 nan 8.190 nan 0.000 0.427 230 Q N 2.587 122.482 119.800 0.159 0.000 2.368 230 Q HA 0.345 4.685 4.340 0.000 0.000 0.237 230 Q C -1.801 174.309 176.000 0.184 0.000 0.987 230 Q CA -1.406 54.497 55.803 0.167 0.000 0.896 230 Q CB 1.209 30.010 28.738 0.105 0.000 1.241 230 Q HN 0.580 nan 8.270 nan 0.000 0.485 231 P HA -0.206 nan 4.420 nan 0.000 0.217 231 P C 0.163 177.528 177.300 0.108 0.000 1.151 231 P CA 1.447 64.641 63.100 0.157 0.000 0.849 231 P CB 0.263 31.991 31.700 0.046 0.000 0.787 232 N N -1.069 117.670 118.700 0.066 0.000 2.230 232 N HA 0.017 4.758 4.740 0.000 0.000 0.202 232 N C 0.314 175.852 175.510 0.046 0.000 1.119 232 N CA 0.107 53.183 53.050 0.044 0.000 0.851 232 N CB 0.475 38.971 38.487 0.016 0.000 0.990 232 N HN 0.346 nan 8.380 nan 0.000 0.497 233 E N 1.262 121.505 120.200 0.072 0.000 2.266 233 E HA 0.117 4.468 4.350 0.000 0.000 0.277 233 E C -0.482 176.156 176.600 0.063 0.000 1.018 233 E CA -0.431 56.009 56.400 0.067 0.000 0.840 233 E CB 1.053 30.805 29.700 0.086 0.000 1.082 233 E HN 0.071 nan 8.360 nan 0.000 0.395 234 Q N 2.640 122.452 119.800 0.021 0.000 2.352 234 Q HA 0.244 4.584 4.340 0.000 0.000 0.260 234 Q C -0.647 175.375 176.000 0.037 0.000 0.976 234 Q CA -0.093 55.680 55.803 -0.050 0.000 0.881 234 Q CB 0.604 29.313 28.738 -0.050 0.000 1.235 234 Q HN 0.367 nan 8.270 nan 0.000 0.419 235 F N -1.861 118.113 119.950 0.040 0.000 2.611 235 F HA 0.701 5.228 4.527 0.000 0.000 0.324 235 F C -0.623 175.218 175.800 0.068 0.000 1.061 235 F CA -1.147 56.870 58.000 0.029 0.000 0.954 235 F CB 1.289 40.270 39.000 -0.032 0.000 1.301 235 F HN 0.154 nan 8.300 nan 0.000 0.482 236 T N 1.802 116.623 114.554 0.444 0.000 2.792 236 T HA 0.319 4.670 4.350 0.000 0.000 0.280 236 T C -2.176 172.826 174.700 0.504 0.000 0.990 236 T CA -0.092 62.224 62.100 0.360 0.000 0.960 236 T CB 0.770 69.757 68.868 0.199 0.000 0.939 236 T HN 0.690 nan 8.240 nan 0.000 0.439 237 W N 3.781 125.260 121.300 0.299 0.000 2.538 237 W HA 0.513 5.173 4.660 0.000 0.000 0.322 237 W C -0.901 175.771 176.519 0.256 0.000 1.028 237 W CA -1.191 56.291 57.345 0.230 0.000 1.228 237 W CB 0.839 30.429 29.460 0.216 0.000 1.356 237 W HN 0.582 nan 8.180 nan 0.000 0.452 238 E N 5.656 125.846 120.200 -0.018 0.000 2.191 238 E HA 0.420 4.770 4.350 0.000 0.000 0.278 238 E C -1.155 175.247 176.600 -0.331 0.000 0.972 238 E CA -0.777 55.517 56.400 -0.177 0.000 0.804 238 E CB 1.972 31.643 29.700 -0.049 0.000 1.110 238 E HN 0.410 nan 8.360 nan 0.000 0.394 239 Y N -1.382 118.601 120.300 -0.529 0.000 2.705 239 Y HA 0.655 5.206 4.550 0.000 0.000 0.332 239 Y C -1.656 174.106 175.900 -0.229 0.000 1.221 239 Y CA -1.235 56.608 58.100 -0.429 0.000 1.059 239 Y CB 0.740 38.727 38.460 -0.788 0.000 1.298 239 Y HN 0.176 nan 8.280 nan 0.000 0.459 240 V N 2.397 122.304 119.914 -0.010 0.000 2.604 240 V HA 0.370 4.490 4.120 0.000 0.000 0.305 240 V C -0.741 175.433 176.094 0.134 0.000 1.043 240 V CA -0.632 61.631 62.300 -0.062 0.000 0.888 240 V CB 1.429 33.233 31.823 -0.032 0.000 0.995 240 V HN 0.931 nan 8.190 nan 0.000 0.429 241 D N 3.166 123.627 120.400 0.100 0.000 2.478 241 D HA 0.246 4.887 4.640 0.000 0.000 0.274 241 D C 0.759 177.127 176.300 0.112 0.000 1.234 241 D CA -0.540 53.572 54.000 0.186 0.000 1.069 241 D CB 0.794 41.729 40.800 0.225 0.000 1.113 241 D HN 0.334 nan 8.370 nan 0.000 0.571 242 K N -1.170 119.294 120.400 0.107 0.000 2.365 242 K HA -0.034 4.286 4.320 0.000 0.000 0.199 242 K C 0.238 176.869 176.600 0.053 0.000 1.045 242 K CA 0.776 57.110 56.287 0.077 0.000 0.962 242 K CB 0.009 32.554 32.500 0.075 0.000 0.759 242 K HN 0.365 nan 8.250 nan 0.000 0.469 243 D N 0.543 120.972 120.400 0.049 0.000 2.325 243 D HA 0.014 4.654 4.640 0.000 0.000 0.225 243 D C 0.033 176.334 176.300 0.001 0.000 1.096 243 D CA 0.202 54.218 54.000 0.027 0.000 0.844 243 D CB 0.598 41.417 40.800 0.032 0.000 0.925 243 D HN -0.051 nan 8.370 nan 0.000 0.513 244 K N -0.140 120.257 120.400 -0.005 0.000 3.391 244 K HA -0.152 4.168 4.320 0.000 0.000 0.307 244 K C 0.289 176.834 176.600 -0.092 0.000 1.304 244 K CA 0.500 56.766 56.287 -0.035 0.000 0.904 244 K CB -1.307 31.178 32.500 -0.026 0.000 1.293 244 K HN 0.168 nan 8.250 nan 0.000 0.470 245 K N 1.187 121.511 120.400 -0.127 0.000 2.172 245 K HA 0.407 4.727 4.320 0.000 0.000 0.276 245 K C 0.348 176.637 176.600 -0.520 0.000 1.013 245 K CA -0.530 55.592 56.287 -0.275 0.000 0.913 245 K CB 0.636 32.997 32.500 -0.233 0.000 1.055 245 K HN 0.109 nan 8.250 nan 0.000 0.461 246 I N 4.732 124.958 120.570 -0.573 0.000 2.396 246 I HA 0.175 4.345 4.170 0.000 0.000 0.292 246 I C 0.264 175.832 176.117 -0.915 0.000 0.999 246 I CA -0.408 60.520 61.300 -0.620 0.000 1.310 246 I CB 0.748 38.540 38.000 -0.348 0.000 1.404 246 I HN 0.402 nan 8.210 nan 0.000 0.496 247 H N 3.229 121.915 119.070 -0.640 0.000 2.895 247 H HA 0.448 5.004 4.556 0.000 0.000 0.373 247 H C -1.040 173.970 175.328 -0.529 0.000 1.174 247 H CA -0.712 54.965 56.048 -0.618 0.000 1.144 247 H CB 2.366 31.628 29.762 -0.832 0.000 1.793 247 H HN 0.380 nan 8.280 nan 0.000 0.551 248 T N 3.081 117.582 114.554 -0.088 0.000 2.847 248 T HA 0.452 4.802 4.350 0.000 0.000 0.291 248 T C 0.430 175.200 174.700 0.116 0.000 0.998 248 T CA -0.501 61.599 62.100 0.000 0.000 0.967 248 T CB 0.647 69.520 68.868 0.008 0.000 0.954 248 T HN 0.299 nan 8.240 nan 0.000 0.441 249 I N 3.194 123.894 120.570 0.217 0.000 2.354 249 I HA 0.426 4.596 4.170 0.000 0.000 0.292 249 I C 0.104 176.350 176.117 0.216 0.000 0.989 249 I CA -0.784 60.665 61.300 0.248 0.000 1.188 249 I CB 1.645 39.830 38.000 0.308 0.000 1.342 249 I HN 0.304 nan 8.210 nan 0.000 0.457 250 K N 5.193 125.655 120.400 0.104 0.000 2.265 250 K HA 0.622 4.942 4.320 0.000 0.000 0.267 250 K C -0.852 175.670 176.600 -0.130 0.000 0.994 250 K CA -0.159 56.115 56.287 -0.021 0.000 0.860 250 K CB 1.461 33.966 32.500 0.009 0.000 1.099 250 K HN 0.641 nan 8.250 nan 0.000 0.448 251 S N 1.700 117.096 115.700 -0.507 0.000 2.727 251 S HA 0.519 4.989 4.470 0.000 0.000 0.278 251 S C -1.410 172.727 174.600 -0.771 0.000 1.186 251 S CA -0.618 57.303 58.200 -0.466 0.000 0.836 251 S CB 1.295 64.393 63.200 -0.170 0.000 1.186 251 S HN 0.708 nan 8.310 nan 0.000 0.499 252 T N -0.259 114.103 114.554 -0.319 0.000 2.924 252 T HA 0.643 4.993 4.350 0.000 0.000 0.291 252 T C -2.483 172.332 174.700 0.193 0.000 1.045 252 T CA -1.803 60.244 62.100 -0.088 0.000 1.015 252 T CB 1.282 70.159 68.868 0.016 0.000 1.103 252 T HN 0.269 nan 8.240 nan 0.000 0.496 253 P HA 0.005 nan 4.420 nan 0.000 0.215 253 P C 1.657 179.121 177.300 0.274 0.000 1.153 253 P CA 0.852 64.143 63.100 0.317 0.000 0.853 253 P CB -0.007 31.826 31.700 0.223 0.000 0.788 254 L N -0.695 120.644 121.223 0.194 0.000 2.056 254 L HA -0.166 4.174 4.340 0.000 0.000 0.207 254 L C 2.590 179.542 176.870 0.137 0.000 1.078 254 L CA 1.514 56.436 54.840 0.135 0.000 0.749 254 L CB -0.750 41.351 42.059 0.070 0.000 0.901 254 L HN 0.039 nan 8.230 nan 0.000 0.433 255 E N -0.006 120.281 120.200 0.144 0.000 2.072 255 E HA -0.254 4.096 4.350 0.000 0.000 0.191 255 E C 2.195 178.923 176.600 0.214 0.000 0.985 255 E CA 0.975 57.452 56.400 0.127 0.000 0.801 255 E CB -0.085 29.674 29.700 0.097 0.000 0.750 255 E HN 0.358 nan 8.360 nan 0.000 0.452 256 F N 1.263 121.331 119.950 0.198 0.000 2.126 256 F HA -0.225 4.302 4.527 0.000 0.000 0.299 256 F C 2.175 178.120 175.800 0.242 0.000 1.096 256 F CA 1.734 59.932 58.000 0.331 0.000 1.255 256 F CB -0.329 38.884 39.000 0.355 0.000 0.997 256 F HN 0.110 nan 8.300 nan 0.000 0.479 257 A N -0.997 122.006 122.820 0.305 0.000 1.940 257 A HA -0.179 4.141 4.320 0.000 0.000 0.219 257 A C 2.308 179.925 177.584 0.056 0.000 1.176 257 A CA 2.223 54.366 52.037 0.176 0.000 0.631 257 A CB -1.053 18.041 19.000 0.158 0.000 0.814 257 A HN 0.448 nan 8.150 nan 0.000 0.446 258 S N -1.048 114.669 115.700 0.029 0.000 2.371 258 S HA -0.028 4.442 4.470 0.000 0.000 0.219 258 S C 1.997 176.535 174.600 -0.103 0.000 1.040 258 S CA 1.155 59.340 58.200 -0.024 0.000 0.958 258 S CB -0.201 62.988 63.200 -0.019 0.000 0.860 258 S HN 0.657 nan 8.310 nan 0.000 0.487 259 K N -0.032 120.273 120.400 -0.158 0.000 2.057 259 K HA -0.102 4.218 4.320 0.000 0.000 0.207 259 K C 1.555 177.798 176.600 -0.595 0.000 1.049 259 K CA 1.505 57.568 56.287 -0.373 0.000 0.931 259 K CB -0.132 32.105 32.500 -0.440 0.000 0.714 259 K HN 0.405 nan 8.250 nan 0.000 0.440 260 Y N -1.128 118.951 120.300 -0.369 0.000 2.464 260 Y HA 0.261 4.811 4.550 0.000 0.000 0.288 260 Y C 2.071 177.737 175.900 -0.391 0.000 1.133 260 Y CA 0.380 58.178 58.100 -0.503 0.000 1.223 260 Y CB 0.010 37.864 38.460 -1.011 0.000 1.187 260 Y HN 0.078 nan 8.280 nan 0.000 0.539 261 A N 0.027 122.726 122.820 -0.202 0.000 2.167 261 A HA 0.004 4.324 4.320 0.000 0.000 0.214 261 A C 0.885 178.468 177.584 -0.002 0.000 1.151 261 A CA 0.595 52.612 52.037 -0.033 0.000 0.735 261 A CB -0.286 18.765 19.000 0.085 0.000 0.802 261 A HN 0.243 nan 8.150 nan 0.000 0.467 262 K N -1.476 118.896 120.400 -0.047 0.000 3.117 262 K HA -0.152 4.168 4.320 0.000 0.000 0.269 262 K C -0.347 176.263 176.600 0.017 0.000 1.098 262 K CA 0.568 56.837 56.287 -0.030 0.000 0.785 262 K CB -2.341 30.144 32.500 -0.025 0.000 1.242 262 K HN 0.491 nan 8.250 nan 0.000 0.491 263 L N 1.671 122.916 121.223 0.037 0.000 2.265 263 L HA 0.343 4.683 4.340 0.000 0.000 0.289 263 L C -0.452 176.442 176.870 0.040 0.000 1.033 263 L CA -0.061 54.821 54.840 0.070 0.000 0.814 263 L CB 1.251 43.381 42.059 0.118 0.000 1.203 263 L HN 0.078 nan 8.230 nan 0.000 0.423 264 D N 7.281 127.705 120.400 0.039 0.000 2.454 264 D HA 0.361 5.001 4.640 0.000 0.000 0.225 264 D C -1.866 174.452 176.300 0.030 0.000 1.081 264 D CA -2.153 51.858 54.000 0.019 0.000 0.864 264 D CB 1.872 42.677 40.800 0.008 0.000 1.040 264 D HN 0.291 nan 8.370 nan 0.000 0.517 265 P HA -0.084 nan 4.420 nan 0.000 0.222 265 P C 0.818 178.126 177.300 0.013 0.000 1.142 265 P CA 0.778 63.887 63.100 0.014 0.000 0.788 265 P CB 0.379 32.065 31.700 -0.024 0.000 0.767 266 S N -1.828 113.874 115.700 0.002 0.000 2.528 266 S HA -0.050 4.420 4.470 0.000 0.000 0.219 266 S C 1.794 176.382 174.600 -0.021 0.000 0.985 266 S CA 1.346 59.541 58.200 -0.009 0.000 0.914 266 S CB -0.784 62.410 63.200 -0.010 0.000 0.776 266 S HN 0.406 nan 8.310 nan 0.000 0.526 267 T N 0.181 114.729 114.554 -0.011 0.000 2.983 267 T HA 0.117 4.467 4.350 0.000 0.000 0.250 267 T C -2.184 172.479 174.700 -0.061 0.000 1.037 267 T CA -0.175 61.907 62.100 -0.031 0.000 1.142 267 T CB -1.431 67.430 68.868 -0.011 0.000 0.876 267 T HN 0.181 nan 8.240 nan 0.000 0.455 268 P HA 0.371 nan 4.420 nan 0.000 0.271 268 P C -0.489 176.726 177.300 -0.142 0.000 1.216 268 P CA -0.012 63.050 63.100 -0.063 0.000 0.771 268 P CB 1.370 33.101 31.700 0.053 0.000 0.864 269 V N -0.045 119.729 119.914 -0.233 0.000 2.925 269 V HA 0.610 4.730 4.120 0.000 0.000 0.311 269 V C -0.283 175.732 176.094 -0.133 0.000 1.104 269 V CA -0.885 61.209 62.300 -0.343 0.000 0.954 269 V CB 1.956 33.266 31.823 -0.856 0.000 1.022 269 V HN 0.397 nan 8.190 nan 0.000 0.427 270 S N 4.367 120.089 115.700 0.036 0.000 2.462 270 S HA 0.758 5.228 4.470 0.000 0.000 0.294 270 S C -0.435 174.378 174.600 0.354 0.000 1.144 270 S CA -0.574 57.754 58.200 0.214 0.000 1.088 270 S CB 0.857 64.270 63.200 0.355 0.000 1.009 270 S HN 0.654 nan 8.310 nan 0.000 0.484 271 L N 3.789 125.182 121.223 0.282 0.000 2.334 271 L HA 0.674 5.014 4.340 0.000 0.000 0.273 271 L C -0.424 176.558 176.870 0.187 0.000 1.013 271 L CA -0.682 54.312 54.840 0.257 0.000 0.816 271 L CB 1.595 43.768 42.059 0.190 0.000 1.278 271 L HN 0.572 nan 8.230 nan 0.000 0.431 272 I N 2.069 122.716 120.570 0.129 0.000 2.894 272 I HA 0.299 4.469 4.170 0.000 0.000 0.302 272 I C -0.961 175.193 176.117 0.062 0.000 1.188 272 I CA -0.523 60.788 61.300 0.018 0.000 1.014 272 I CB 2.865 40.731 38.000 -0.222 0.000 1.242 272 I HN 0.634 nan 8.210 nan 0.000 0.430 273 N N 4.834 123.565 118.700 0.053 0.000 2.707 273 N HA 0.162 4.902 4.740 0.000 0.000 0.235 273 N C -1.606 174.013 175.510 0.182 0.000 1.028 273 N CA -0.245 52.862 53.050 0.094 0.000 0.906 273 N CB 0.611 39.066 38.487 -0.052 0.000 1.131 273 N HN 0.479 nan 8.380 nan 0.000 0.509 274 D N 4.301 124.834 120.400 0.222 0.000 2.462 274 D HA 0.341 4.981 4.640 0.000 0.000 0.249 274 D C -1.962 174.412 176.300 0.123 0.000 1.117 274 D CA -2.245 51.857 54.000 0.169 0.000 0.900 274 D CB 1.661 42.548 40.800 0.145 0.000 1.039 274 D HN 0.300 nan 8.370 nan 0.000 0.516 275 P HA -0.024 nan 4.420 nan 0.000 0.236 275 P C 1.001 178.208 177.300 -0.156 0.000 1.172 275 P CA 0.599 63.675 63.100 -0.039 0.000 0.759 275 P CB 0.217 31.934 31.700 0.028 0.000 0.843 276 R N -1.756 118.631 120.500 -0.189 0.000 2.148 276 R HA 0.011 4.351 4.340 0.000 0.000 0.223 276 R C 0.378 176.324 176.300 -0.590 0.000 1.088 276 R CA 0.764 56.630 56.100 -0.390 0.000 0.985 276 R CB -0.331 29.656 30.300 -0.522 0.000 0.880 276 R HN 0.436 nan 8.270 nan 0.000 0.451 277 H N -0.429 118.570 119.070 -0.119 0.000 2.670 277 H HA 0.287 4.843 4.556 0.000 0.000 0.361 277 H C -2.333 172.846 175.328 -0.248 0.000 1.169 277 H CA -2.471 53.498 56.048 -0.132 0.000 1.198 277 H CB 1.261 30.981 29.762 -0.071 0.000 1.700 277 H HN -0.113 nan 8.280 nan 0.000 0.542 278 P HA -0.041 nan 4.420 nan 0.000 0.269 278 P C -0.908 176.319 177.300 -0.122 0.000 1.209 278 P CA 0.062 63.054 63.100 -0.179 0.000 0.776 278 P CB 0.669 32.331 31.700 -0.063 0.000 0.876 279 Y N 0.442 120.763 120.300 0.036 0.000 2.326 279 Y HA 0.372 4.922 4.550 0.000 0.000 0.333 279 Y C 2.111 178.020 175.900 0.016 0.000 1.240 279 Y CA 1.148 59.266 58.100 0.029 0.000 1.365 279 Y CB -0.143 38.332 38.460 0.026 0.000 1.289 279 Y HN 0.804 nan 8.280 nan 0.000 0.548 280 G N 0.609 109.522 108.800 0.188 0.000 2.195 280 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 280 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 280 G C 0.178 175.091 174.900 0.022 0.000 0.984 280 G CA -0.349 44.799 45.100 0.080 0.000 0.633 280 G HN 0.363 nan 8.290 nan 0.000 0.525 281 K N -0.081 120.339 120.400 0.033 0.000 2.098 281 K HA 0.661 4.981 4.320 0.000 0.000 0.258 281 K C -0.103 176.476 176.600 -0.037 0.000 0.973 281 K CA -0.908 55.370 56.287 -0.015 0.000 0.898 281 K CB 1.742 34.236 32.500 -0.011 0.000 1.057 281 K HN 0.087 nan 8.250 nan 0.000 0.447 282 L N 2.642 123.815 121.223 -0.083 0.000 2.326 282 L HA 0.406 4.746 4.340 0.000 0.000 0.278 282 L C -0.027 176.807 176.870 -0.059 0.000 1.092 282 L CA -0.032 54.750 54.840 -0.097 0.000 0.810 282 L CB 0.563 42.531 42.059 -0.151 0.000 1.153 282 L HN 0.442 nan 8.230 nan 0.000 0.439 283 I N 3.775 124.345 120.570 -0.000 0.000 2.433 283 I HA 0.402 4.572 4.170 0.000 0.000 0.292 283 I C -0.309 175.801 176.117 -0.013 0.000 1.001 283 I CA -0.745 60.548 61.300 -0.011 0.000 1.119 283 I CB 1.727 39.772 38.000 0.075 0.000 1.289 283 I HN 0.496 nan 8.210 nan 0.000 0.438 284 K N 6.852 127.208 120.400 -0.073 0.000 2.345 284 K HA 0.535 4.855 4.320 0.000 0.000 0.255 284 K C -1.244 175.292 176.600 -0.107 0.000 0.934 284 K CA -0.672 55.555 56.287 -0.101 0.000 0.801 284 K CB 1.579 34.024 32.500 -0.092 0.000 1.137 284 K HN 0.434 nan 8.250 nan 0.000 0.424 285 I N 3.607 124.106 120.570 -0.118 0.000 2.297 285 I HA 0.086 4.256 4.170 0.000 0.000 0.291 285 I C 0.111 176.154 176.117 -0.124 0.000 1.033 285 I CA -0.543 60.687 61.300 -0.117 0.000 1.253 285 I CB 0.506 38.455 38.000 -0.086 0.000 1.396 285 I HN 0.755 nan 8.210 nan 0.000 0.476 286 D N 5.964 126.269 120.400 -0.158 0.000 2.455 286 D HA 0.061 4.701 4.640 0.000 0.000 0.241 286 D C 1.096 177.333 176.300 -0.105 0.000 1.138 286 D CA 0.496 54.412 54.000 -0.141 0.000 0.877 286 D CB 0.626 41.309 40.800 -0.195 0.000 1.187 286 D HN 0.515 nan 8.370 nan 0.000 0.451 287 R N -0.341 120.140 120.500 -0.030 0.000 3.995 287 R HA -0.267 4.073 4.340 0.000 0.000 0.445 287 R C 0.209 176.608 176.300 0.165 0.000 0.997 287 R CA 0.783 56.925 56.100 0.068 0.000 1.513 287 R CB -1.657 28.667 30.300 0.039 0.000 2.145 287 R HN 0.423 nan 8.270 nan 0.000 0.533 288 L N 0.805 122.055 121.223 0.046 0.000 2.462 288 L HA 0.424 4.764 4.340 0.000 0.000 0.272 288 L C 0.702 177.516 176.870 -0.093 0.000 1.166 288 L CA 1.757 56.597 54.840 -0.001 0.000 0.880 288 L CB 1.050 43.081 42.059 -0.047 0.000 1.142 288 L HN 0.286 nan 8.230 nan 0.000 0.473 289 G N 3.490 112.095 108.800 -0.325 0.000 2.427 289 G HA2 0.298 4.258 3.960 0.000 0.000 0.306 289 G HA3 0.298 4.258 3.960 0.000 0.000 0.306 289 G C -0.657 173.716 174.900 -0.877 0.000 1.280 289 G CA 0.128 44.886 45.100 -0.571 0.000 0.837 289 G HN 0.721 nan 8.290 nan 0.000 0.482 290 N N -2.507 115.765 118.700 -0.714 0.000 2.690 290 N HA 0.099 4.839 4.740 0.000 0.000 0.262 290 N C 0.053 175.461 175.510 -0.169 0.000 0.936 290 N CA 0.633 53.431 53.050 -0.419 0.000 0.990 290 N CB 0.496 38.917 38.487 -0.109 0.000 1.677 290 N HN 0.540 nan 8.380 nan 0.000 0.826 291 V N 3.137 123.028 119.914 -0.038 0.000 2.432 291 V HA 0.261 4.381 4.120 0.000 0.000 0.271 291 V C 0.172 176.393 176.094 0.212 0.000 1.046 291 V CA -0.845 61.517 62.300 0.103 0.000 0.945 291 V CB 0.861 32.723 31.823 0.065 0.000 0.992 291 V HN 0.315 nan 8.190 nan 0.000 0.471 292 L N 5.833 127.237 121.223 0.301 0.000 2.559 292 L HA 0.422 4.763 4.340 0.000 0.000 0.274 292 L C 1.250 178.200 176.870 0.133 0.000 1.205 292 L CA 1.746 56.741 54.840 0.259 0.000 0.907 292 L CB -0.094 42.032 42.059 0.112 0.000 1.153 292 L HN 1.004 nan 8.230 nan 0.000 0.490 293 G N 2.618 111.494 108.800 0.127 0.000 2.148 293 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 293 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 293 G C 0.561 175.491 174.900 0.049 0.000 0.981 293 G CA 0.273 45.409 45.100 0.061 0.000 0.670 293 G HN 1.215 nan 8.290 nan 0.000 0.528 294 G N -0.801 108.041 108.800 0.070 0.000 2.535 294 G HA2 0.484 4.444 3.960 0.000 0.000 0.282 294 G HA3 0.484 4.444 3.960 0.000 0.000 0.282 294 G C -0.140 174.771 174.900 0.018 0.000 1.350 294 G CA -0.018 45.098 45.100 0.027 0.000 1.039 294 G HN 0.236 nan 8.290 nan 0.000 0.509 295 D N -0.006 120.394 120.400 -0.001 0.000 2.362 295 D HA 0.418 5.058 4.640 0.000 0.000 0.242 295 D C 0.688 176.981 176.300 -0.012 0.000 1.132 295 D CA 0.290 54.287 54.000 -0.004 0.000 0.907 295 D CB 1.477 42.274 40.800 -0.005 0.000 1.195 295 D HN 0.452 nan 8.370 nan 0.000 0.429 296 A N 1.256 124.065 122.820 -0.018 0.000 2.257 296 A HA 0.380 4.700 4.320 0.000 0.000 0.289 296 A C -0.080 177.453 177.584 -0.085 0.000 1.095 296 A CA -0.661 51.351 52.037 -0.042 0.000 0.836 296 A CB 0.653 19.629 19.000 -0.039 0.000 1.111 296 A HN 0.353 nan 8.150 nan 0.000 0.497 297 V N 2.533 122.365 119.914 -0.136 0.000 2.405 297 V HA 0.228 4.348 4.120 0.000 0.000 0.264 297 V C -0.230 175.645 176.094 -0.365 0.000 1.048 297 V CA 0.226 62.371 62.300 -0.260 0.000 0.966 297 V CB -0.315 31.350 31.823 -0.263 0.000 1.015 297 V HN 0.516 nan 8.190 nan 0.000 0.477 298 I N 5.767 126.115 120.570 -0.372 0.000 2.545 298 I HA 0.540 4.710 4.170 0.000 0.000 0.292 298 I C -0.871 175.103 176.117 -0.238 0.000 1.040 298 I CA -0.623 60.529 61.300 -0.246 0.000 1.068 298 I CB 2.086 40.084 38.000 -0.003 0.000 1.251 298 I HN 0.478 nan 8.210 nan 0.000 0.424 299 Y N 4.823 125.195 120.300 0.120 0.000 2.499 299 Y HA 0.530 5.080 4.550 0.000 0.000 0.347 299 Y C -0.321 175.648 175.900 0.115 0.000 0.987 299 Y CA -1.149 57.046 58.100 0.159 0.000 1.044 299 Y CB 1.938 40.468 38.460 0.117 0.000 1.245 299 Y HN 0.358 nan 8.280 nan 0.000 0.461 300 L N 3.268 124.699 121.223 0.346 0.000 2.265 300 L HA 0.504 4.844 4.340 0.000 0.000 0.289 300 L C -0.649 176.329 176.870 0.179 0.000 1.033 300 L CA -0.566 54.359 54.840 0.141 0.000 0.814 300 L CB 0.425 42.554 42.059 0.116 0.000 1.203 300 L HN 0.636 nan 8.230 nan 0.000 0.423 301 N N 3.974 122.766 118.700 0.154 0.000 2.442 301 N HA 0.456 5.196 4.740 0.000 0.000 0.265 301 N C -0.887 174.765 175.510 0.237 0.000 1.138 301 N CA 0.005 53.184 53.050 0.215 0.000 0.956 301 N CB 0.688 39.315 38.487 0.234 0.000 1.067 301 N HN 0.504 nan 8.380 nan 0.000 0.474 302 V N 0.102 120.095 119.914 0.131 0.000 3.078 302 V HA 0.641 4.761 4.120 0.000 0.000 0.311 302 V C -0.400 175.346 176.094 -0.579 0.000 1.138 302 V CA -1.241 60.989 62.300 -0.116 0.000 1.007 302 V CB 1.617 33.413 31.823 -0.046 0.000 1.045 302 V HN 0.643 nan 8.190 nan 0.000 0.432 303 D N 0.882 120.719 120.400 -0.938 0.000 2.360 303 D HA 0.177 4.817 4.640 0.000 0.000 0.242 303 D C 0.693 176.773 176.300 -0.366 0.000 1.184 303 D CA 0.163 53.584 54.000 -0.966 0.000 0.930 303 D CB 0.206 40.557 40.800 -0.748 0.000 1.161 303 D HN 0.626 nan 8.370 nan 0.000 0.447 304 N N -0.531 118.028 118.700 -0.236 0.000 2.205 304 N HA -0.205 4.535 4.740 0.000 0.000 0.186 304 N C 1.442 176.950 175.510 -0.003 0.000 1.015 304 N CA 0.934 53.925 53.050 -0.099 0.000 0.862 304 N CB -0.020 38.423 38.487 -0.073 0.000 0.986 304 N HN 0.661 nan 8.380 nan 0.000 0.429 305 E N 0.293 120.475 120.200 -0.030 0.000 2.077 305 E HA -0.174 4.176 4.350 0.000 0.000 0.193 305 E C 1.339 177.951 176.600 0.019 0.000 0.989 305 E CA 1.266 57.672 56.400 0.010 0.000 0.800 305 E CB 0.117 29.812 29.700 -0.008 0.000 0.746 305 E HN 0.270 nan 8.360 nan 0.000 0.452 306 T N 1.280 115.821 114.554 -0.021 0.000 2.737 306 T HA -0.129 4.221 4.350 0.000 0.000 0.265 306 T C 1.797 176.522 174.700 0.041 0.000 1.038 306 T CA 0.907 63.006 62.100 -0.002 0.000 1.144 306 T CB -0.236 68.610 68.868 -0.037 0.000 0.866 306 T HN 0.079 nan 8.240 nan 0.000 0.434 307 L N 1.170 122.421 121.223 0.046 0.000 2.012 307 L HA -0.089 4.251 4.340 0.000 0.000 0.210 307 L C 2.600 179.605 176.870 0.225 0.000 1.073 307 L CA 1.626 56.542 54.840 0.127 0.000 0.748 307 L CB -0.692 41.418 42.059 0.084 0.000 0.891 307 L HN 0.142 nan 8.230 nan 0.000 0.431 308 S N -0.776 115.080 115.700 0.259 0.000 2.356 308 S HA -0.195 4.275 4.470 0.000 0.000 0.223 308 S C 1.908 176.577 174.600 0.115 0.000 1.032 308 S CA 1.383 59.725 58.200 0.237 0.000 1.005 308 S CB -0.246 63.109 63.200 0.258 0.000 0.867 308 S HN 0.405 nan 8.310 nan 0.000 0.449 309 K N 0.902 121.353 120.400 0.085 0.000 2.097 309 K HA 0.036 4.356 4.320 0.000 0.000 0.206 309 K C 1.968 178.595 176.600 0.045 0.000 1.049 309 K CA 0.864 57.182 56.287 0.051 0.000 0.933 309 K CB -0.320 32.202 32.500 0.037 0.000 0.717 309 K HN 0.285 nan 8.250 nan 0.000 0.442 310 L N 0.449 121.705 121.223 0.056 0.000 2.093 310 L HA -0.175 4.165 4.340 0.000 0.000 0.208 310 L C 2.255 179.146 176.870 0.035 0.000 1.085 310 L CA 0.773 55.642 54.840 0.049 0.000 0.755 310 L CB -0.333 41.764 42.059 0.064 0.000 0.904 310 L HN 0.001 nan 8.230 nan 0.000 0.435 311 V N -0.855 119.074 119.914 0.026 0.000 2.358 311 V HA -0.231 3.889 4.120 0.000 0.000 0.246 311 V C 2.401 178.499 176.094 0.005 0.000 1.047 311 V CA 1.389 63.675 62.300 -0.024 0.000 1.035 311 V CB -0.123 31.596 31.823 -0.174 0.000 0.658 311 V HN 0.178 nan 8.190 nan 0.000 0.452 312 V N -0.079 119.852 119.914 0.028 0.000 2.295 312 V HA -0.296 3.824 4.120 0.000 0.000 0.246 312 V C 2.462 178.562 176.094 0.010 0.000 1.049 312 V CA 2.330 64.642 62.300 0.019 0.000 1.024 312 V CB -0.676 31.152 31.823 0.010 0.000 0.648 312 V HN 0.530 nan 8.190 nan 0.000 0.447 313 K N 0.252 120.660 120.400 0.014 0.000 2.032 313 K HA -0.253 4.067 4.320 0.000 0.000 0.209 313 K C 2.421 179.028 176.600 0.012 0.000 1.048 313 K CA 2.047 58.341 56.287 0.012 0.000 0.927 313 K CB -0.208 32.302 32.500 0.017 0.000 0.712 313 K HN 0.347 nan 8.250 nan 0.000 0.441 314 R N 0.770 121.278 120.500 0.014 0.000 2.091 314 R HA -0.112 4.228 4.340 0.000 0.000 0.238 314 R C 2.390 178.697 176.300 0.012 0.000 1.136 314 R CA 1.285 57.393 56.100 0.014 0.000 0.959 314 R CB -0.269 30.040 30.300 0.015 0.000 0.856 314 R HN 0.214 nan 8.270 nan 0.000 0.437 315 L N 0.443 121.671 121.223 0.009 0.000 2.083 315 L HA -0.192 4.148 4.340 0.000 0.000 0.209 315 L C 2.542 179.417 176.870 0.009 0.000 1.083 315 L CA 1.518 56.363 54.840 0.008 0.000 0.752 315 L CB -0.343 41.719 42.059 0.006 0.000 0.899 315 L HN 0.353 nan 8.230 nan 0.000 0.433 316 Q N -0.442 119.362 119.800 0.007 0.000 2.291 316 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 316 Q C 1.281 177.285 176.000 0.008 0.000 0.970 316 Q CA 0.786 56.592 55.803 0.006 0.000 0.876 316 Q CB -0.011 28.728 28.738 0.002 0.000 0.935 316 Q HN 0.434 nan 8.270 nan 0.000 0.455 317 N N 0.976 119.682 118.700 0.010 0.000 2.449 317 N HA -0.053 4.687 4.740 0.000 0.000 0.191 317 N C -0.299 175.219 175.510 0.013 0.000 1.161 317 N CA 0.269 53.326 53.050 0.011 0.000 0.863 317 N CB 0.074 38.568 38.487 0.011 0.000 0.980 317 N HN 0.195 nan 8.380 nan 0.000 0.458 318 N N 0.382 119.090 118.700 0.014 0.000 2.780 318 N HA -0.200 4.540 4.740 0.000 0.000 0.248 318 N C -1.383 174.141 175.510 0.023 0.000 1.102 318 N CA 0.781 53.842 53.050 0.018 0.000 0.697 318 N CB -1.123 37.375 38.487 0.017 0.000 1.028 318 N HN 0.285 nan 8.380 nan 0.000 0.554 319 K N -0.235 120.179 120.400 0.023 0.000 2.427 319 K HA 0.738 5.058 4.320 0.000 0.000 0.252 319 K C -0.318 176.302 176.600 0.034 0.000 0.931 319 K CA -0.328 55.978 56.287 0.032 0.000 0.793 319 K CB 1.703 34.221 32.500 0.031 0.000 1.211 319 K HN 0.239 nan 8.250 nan 0.000 0.426 320 A N 1.797 124.645 122.820 0.047 0.000 2.366 320 A HA 0.441 4.762 4.320 0.000 0.000 0.249 320 A C -0.287 177.341 177.584 0.072 0.000 1.084 320 A CA -0.388 51.681 52.037 0.052 0.000 0.794 320 A CB 0.465 19.504 19.000 0.066 0.000 1.034 320 A HN 0.401 nan 8.150 nan 0.000 0.491 321 V N 1.613 121.575 119.914 0.080 0.000 2.378 321 V HA 0.304 4.424 4.120 0.000 0.000 0.288 321 V C -0.407 175.835 176.094 0.248 0.000 1.016 321 V CA -0.384 61.988 62.300 0.120 0.000 0.840 321 V CB 0.868 32.716 31.823 0.042 0.000 0.994 321 V HN 0.751 nan 8.190 nan 0.000 0.431 322 F N 7.753 127.762 119.950 0.098 0.000 2.495 322 F HA 0.627 5.154 4.527 0.000 0.000 0.365 322 F C -0.412 175.540 175.800 0.253 0.000 1.090 322 F CA -0.629 57.452 58.000 0.135 0.000 1.235 322 F CB 0.349 39.372 39.000 0.039 0.000 1.119 322 F HN 0.510 nan 8.300 nan 0.000 0.562 323 F N 3.752 123.564 119.950 -0.230 0.000 2.631 323 F HA 0.835 5.362 4.527 0.000 0.000 0.308 323 F C -0.718 174.991 175.800 -0.151 0.000 1.097 323 F CA -1.437 56.540 58.000 -0.039 0.000 0.952 323 F CB 1.031 40.072 39.000 0.068 0.000 1.307 323 F HN 0.659 nan 8.300 nan 0.000 0.450 324 G N 0.864 109.697 108.800 0.055 0.000 2.416 324 G HA2 0.646 4.606 3.960 0.000 0.000 0.329 324 G HA3 0.646 4.606 3.960 0.000 0.000 0.329 324 G C -1.432 173.588 174.900 0.199 0.000 1.173 324 G CA -0.371 44.730 45.100 0.002 0.000 0.929 324 G HN 1.284 nan 8.290 nan 0.000 0.475 325 S N -0.179 115.634 115.700 0.189 0.000 2.688 325 S HA 0.414 4.884 4.470 0.000 0.000 0.275 325 S C -0.969 173.906 174.600 0.459 0.000 1.175 325 S CA -0.888 57.528 58.200 0.360 0.000 0.818 325 S CB 1.396 64.837 63.200 0.401 0.000 1.157 325 S HN 0.794 nan 8.310 nan 0.000 0.482 326 H N 0.885 120.200 119.070 0.410 0.000 2.882 326 H HA 0.401 4.957 4.556 0.000 0.000 0.258 326 H C -0.547 174.940 175.328 0.266 0.000 1.579 326 H CA -0.273 56.000 56.048 0.375 0.000 1.340 326 H CB -0.245 29.805 29.762 0.481 0.000 1.645 326 H HN 0.580 nan 8.280 nan 0.000 0.541 327 T N 5.758 120.553 114.554 0.400 0.000 2.889 327 T HA 0.139 4.489 4.350 0.000 0.000 0.291 327 T C -1.920 172.901 174.700 0.202 0.000 0.995 327 T CA -1.253 60.980 62.100 0.221 0.000 1.092 327 T CB 1.476 70.390 68.868 0.078 0.000 0.954 327 T HN 0.593 nan 8.240 nan 0.000 0.506 328 P HA 0.251 nan 4.420 nan 0.000 0.240 328 P C -0.264 176.978 177.300 -0.097 0.000 1.854 328 P CA -0.529 62.595 63.100 0.040 0.000 1.081 328 P CB 0.273 31.992 31.700 0.032 0.000 1.646 329 K N 0.709 120.965 120.400 -0.240 0.000 2.472 329 K HA 0.020 4.340 4.320 0.000 0.000 0.280 329 K C 0.342 176.818 176.600 -0.208 0.000 1.028 329 K CA 0.037 55.996 56.287 -0.546 0.000 1.045 329 K CB -0.311 31.688 32.500 -0.836 0.000 0.902 329 K HN 0.155 nan 8.250 nan 0.000 0.478 330 F N -0.471 119.339 119.950 -0.233 0.000 3.079 330 F HA -0.294 4.233 4.527 0.000 0.000 0.274 330 F C 0.575 176.658 175.800 0.471 0.000 0.940 330 F CA 0.716 58.762 58.000 0.076 0.000 0.932 330 F CB -1.548 37.561 39.000 0.183 0.000 0.891 330 F HN 0.538 nan 8.300 nan 0.000 0.722 331 M N 1.133 120.980 119.600 0.412 0.000 2.181 331 M HA 0.432 4.912 4.480 0.000 0.000 0.323 331 M C -0.679 175.931 176.300 0.517 0.000 1.004 331 M CA -0.590 54.975 55.300 0.442 0.000 0.941 331 M CB 1.195 33.974 32.600 0.298 0.000 1.579 331 M HN 0.055 nan 8.290 nan 0.000 0.427 332 D N 3.999 124.720 120.400 0.535 0.000 2.412 332 D HA 0.238 4.878 4.640 0.000 0.000 0.224 332 D C 0.530 176.979 176.300 0.248 0.000 1.093 332 D CA -0.106 54.140 54.000 0.409 0.000 0.850 332 D CB 1.122 42.061 40.800 0.231 0.000 1.046 332 D HN 0.623 nan 8.370 nan 0.000 0.507 333 K N 2.696 123.250 120.400 0.257 0.000 2.148 333 K HA -0.138 4.182 4.320 0.000 0.000 0.204 333 K C 1.700 178.325 176.600 0.042 0.000 1.050 333 K CA 0.662 57.088 56.287 0.232 0.000 0.942 333 K CB 0.233 32.858 32.500 0.207 0.000 0.724 333 K HN 0.308 nan 8.250 nan 0.000 0.446 334 K N 1.010 121.427 120.400 0.028 0.000 2.002 334 K HA -0.143 4.177 4.320 0.000 0.000 0.209 334 K C 2.121 178.675 176.600 -0.076 0.000 1.048 334 K CA 2.031 58.307 56.287 -0.018 0.000 0.930 334 K CB -0.040 32.457 32.500 -0.005 0.000 0.714 334 K HN 0.241 nan 8.250 nan 0.000 0.438 335 T N -3.345 111.153 114.554 -0.093 0.000 3.054 335 T HA 0.154 4.504 4.350 0.000 0.000 0.259 335 T C 1.099 175.658 174.700 -0.236 0.000 1.092 335 T CA 0.501 62.522 62.100 -0.132 0.000 1.121 335 T CB 0.138 68.939 68.868 -0.112 0.000 0.912 335 T HN 0.396 nan 8.240 nan 0.000 0.489 336 G N 0.745 109.315 108.800 -0.385 0.000 2.291 336 G HA2 -0.104 3.856 3.960 0.000 0.000 0.271 336 G HA3 -0.104 3.856 3.960 0.000 0.000 0.271 336 G C -0.248 174.445 174.900 -0.344 0.000 1.099 336 G CA -0.096 44.462 45.100 -0.904 0.000 0.919 336 G HN 0.758 nan 8.290 nan 0.000 0.496 337 V N 0.704 120.574 119.914 -0.073 0.000 2.540 337 V HA 0.740 4.860 4.120 0.000 0.000 0.302 337 V C 0.374 176.547 176.094 0.131 0.000 1.035 337 V CA -0.599 61.721 62.300 0.032 0.000 0.873 337 V CB 2.018 33.816 31.823 -0.042 0.000 0.992 337 V HN 0.391 nan 8.190 nan 0.000 0.428 338 M N 4.666 124.301 119.600 0.058 0.000 2.027 338 M HA 0.505 4.985 4.480 0.000 0.000 0.329 338 M C -1.303 174.995 176.300 -0.004 0.000 0.971 338 M CA -0.144 55.068 55.300 -0.146 0.000 0.933 338 M CB 1.142 33.353 32.600 -0.649 0.000 1.392 338 M HN 0.640 nan 8.290 nan 0.000 0.394 339 D N 2.822 123.391 120.400 0.283 0.000 2.890 339 D HA 0.240 4.881 4.640 0.000 0.000 0.233 339 D C 0.448 176.965 176.300 0.362 0.000 1.306 339 D CA -0.591 53.586 54.000 0.295 0.000 0.929 339 D CB 1.267 42.135 40.800 0.114 0.000 1.512 339 D HN 0.677 nan 8.370 nan 0.000 0.568 340 I N 0.154 120.832 120.570 0.180 0.000 3.083 340 I HA 0.109 4.279 4.170 0.000 0.000 0.273 340 I C 0.432 176.392 176.117 -0.261 0.000 1.297 340 I CA 0.895 61.945 61.300 -0.416 0.000 1.452 340 I CB 0.124 37.779 38.000 -0.576 0.000 1.078 340 I HN 0.232 nan 8.210 nan 0.000 0.484 341 E N 0.428 120.641 120.200 0.023 0.000 2.603 341 E HA 0.114 4.464 4.350 0.000 0.000 0.211 341 E C 1.436 178.100 176.600 0.106 0.000 0.995 341 E CA -0.183 56.263 56.400 0.077 0.000 0.990 341 E CB 0.576 30.298 29.700 0.037 0.000 1.036 341 E HN 0.346 nan 8.360 nan 0.000 0.475 342 L N 0.486 121.770 121.223 0.100 0.000 2.275 342 L HA -0.015 4.325 4.340 0.000 0.000 0.215 342 L C 0.185 176.857 176.870 -0.330 0.000 1.119 342 L CA 1.119 55.811 54.840 -0.246 0.000 0.790 342 L CB 0.137 41.797 42.059 -0.664 0.000 0.919 342 L HN 0.117 nan 8.230 nan 0.000 0.443 343 W N -0.187 121.233 121.300 0.200 0.000 2.529 343 W HA 0.262 4.922 4.660 0.000 0.000 0.321 343 W C 0.312 176.926 176.519 0.159 0.000 1.047 343 W CA -0.948 56.509 57.345 0.186 0.000 1.216 343 W CB 0.714 30.391 29.460 0.361 0.000 1.357 343 W HN -0.134 nan 8.180 nan 0.000 0.489 344 N N 2.471 121.277 118.700 0.177 0.000 3.115 344 N HA -0.039 4.701 4.740 0.000 0.000 0.305 344 N C 0.740 176.290 175.510 0.067 0.000 1.305 344 N CA 0.107 53.219 53.050 0.104 0.000 1.154 344 N CB -0.499 38.003 38.487 0.024 0.000 1.454 344 N HN 0.285 nan 8.380 nan 0.000 0.551 345 Y N 0.222 120.650 120.300 0.213 0.000 2.274 345 Y HA -0.045 4.505 4.550 0.000 0.000 0.290 345 Y C -0.578 175.437 175.900 0.191 0.000 1.145 345 Y CA 0.952 59.176 58.100 0.208 0.000 1.203 345 Y CB -0.738 37.906 38.460 0.306 0.000 0.984 345 Y HN 0.364 nan 8.280 nan 0.000 0.533 346 P HA -0.165 nan 4.420 nan 0.000 0.220 346 P C 1.324 178.695 177.300 0.118 0.000 1.148 346 P CA 1.932 65.138 63.100 0.177 0.000 0.803 346 P CB -0.067 31.711 31.700 0.130 0.000 0.782 347 A N 0.132 123.005 122.820 0.088 0.000 2.019 347 A HA -0.137 4.183 4.320 0.000 0.000 0.219 347 A C 1.782 179.390 177.584 0.040 0.000 1.164 347 A CA 1.347 53.412 52.037 0.046 0.000 0.644 347 A CB -1.385 17.625 19.000 0.016 0.000 0.805 347 A HN 0.389 nan 8.150 nan 0.000 0.449 348 I N -5.043 115.561 120.570 0.058 0.000 3.889 348 I HA 0.539 4.709 4.170 0.000 0.000 0.332 348 I C 0.960 177.137 176.117 0.099 0.000 1.493 348 I CA 0.259 61.587 61.300 0.048 0.000 1.158 348 I CB -0.268 37.737 38.000 0.009 0.000 1.117 348 I HN 0.241 nan 8.210 nan 0.000 0.411 349 G N 1.687 110.552 108.800 0.109 0.000 2.225 349 G HA2 -0.363 3.598 3.960 0.000 0.000 0.267 349 G HA3 -0.363 3.598 3.960 0.000 0.000 0.267 349 G C -0.201 174.785 174.900 0.142 0.000 1.024 349 G CA 0.429 45.586 45.100 0.096 0.000 0.784 349 G HN 0.691 nan 8.290 nan 0.000 0.507 350 Y N 1.666 122.025 120.300 0.098 0.000 2.491 350 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 350 Y C -0.051 175.922 175.900 0.121 0.000 0.969 350 Y CA -1.179 56.993 58.100 0.120 0.000 1.241 350 Y CB 0.536 39.135 38.460 0.232 0.000 1.105 350 Y HN 0.200 nan 8.280 nan 0.000 0.503 351 N N 6.443 125.033 118.700 -0.183 0.000 2.292 351 N HA 0.501 5.241 4.740 0.000 0.000 0.303 351 N C -1.557 173.804 175.510 -0.247 0.000 1.140 351 N CA -0.679 52.303 53.050 -0.114 0.000 0.788 351 N CB 2.490 40.951 38.487 -0.044 0.000 1.361 351 N HN 0.614 nan 8.380 nan 0.000 0.489 352 L N 2.487 123.642 121.223 -0.114 0.000 2.433 352 L HA 0.353 4.693 4.340 0.000 0.000 0.256 352 L C -1.152 175.697 176.870 -0.035 0.000 1.063 352 L CA -1.074 53.710 54.840 -0.094 0.000 0.922 352 L CB 1.423 43.483 42.059 0.001 0.000 1.238 352 L HN 0.402 nan 8.230 nan 0.000 0.466 353 P HA -0.100 nan 4.420 nan 0.000 0.236 353 P C 0.442 177.719 177.300 -0.038 0.000 1.177 353 P CA 0.146 63.221 63.100 -0.041 0.000 0.773 353 P CB 0.472 32.141 31.700 -0.052 0.000 0.878 354 Q N 1.263 121.038 119.800 -0.042 0.000 2.247 354 Q HA -0.017 4.323 4.340 0.000 0.000 0.288 354 Q C -0.108 175.882 176.000 -0.017 0.000 1.079 354 Q CA 0.311 56.089 55.803 -0.043 0.000 0.932 354 Q CB 0.305 29.016 28.738 -0.045 0.000 1.133 354 Q HN 0.327 nan 8.270 nan 0.000 0.377 355 Q N 2.600 122.385 119.800 -0.025 0.000 2.382 355 Q HA 0.030 4.371 4.340 0.000 0.000 0.229 355 Q C 0.754 176.742 176.000 -0.019 0.000 1.006 355 Q CA -0.320 55.468 55.803 -0.024 0.000 0.916 355 Q CB 0.887 29.611 28.738 -0.024 0.000 1.235 355 Q HN 0.620 nan 8.270 nan 0.000 0.512 356 K N 0.943 121.316 120.400 -0.045 0.000 2.032 356 K HA -0.320 4.000 4.320 0.000 0.000 0.218 356 K C 1.861 178.474 176.600 0.022 0.000 1.054 356 K CA 1.946 58.208 56.287 -0.042 0.000 0.941 356 K CB -0.369 32.087 32.500 -0.074 0.000 0.720 356 K HN 0.727 nan 8.250 nan 0.000 0.449 357 A N 0.391 123.218 122.820 0.011 0.000 1.892 357 A HA -0.202 4.118 4.320 0.000 0.000 0.218 357 A C 2.217 179.822 177.584 0.036 0.000 1.188 357 A CA 2.412 54.451 52.037 0.004 0.000 0.631 357 A CB -0.785 18.195 19.000 -0.033 0.000 0.822 357 A HN 0.431 nan 8.150 nan 0.000 0.447 358 S N -0.936 114.797 115.700 0.056 0.000 2.383 358 S HA -0.101 4.369 4.470 0.000 0.000 0.227 358 S C 2.031 176.743 174.600 0.187 0.000 1.026 358 S CA 1.107 59.388 58.200 0.134 0.000 0.981 358 S CB -0.282 62.939 63.200 0.036 0.000 0.818 358 S HN 0.583 nan 8.310 nan 0.000 0.472 359 R N 0.589 121.158 120.500 0.115 0.000 2.105 359 R HA -0.007 4.333 4.340 0.000 0.000 0.239 359 R C 2.085 178.475 176.300 0.150 0.000 1.135 359 R CA 1.259 57.446 56.100 0.145 0.000 0.967 359 R CB -0.436 29.938 30.300 0.123 0.000 0.861 359 R HN 0.419 nan 8.270 nan 0.000 0.442 360 I N 0.082 120.711 120.570 0.099 0.000 2.233 360 I HA -0.248 3.923 4.170 0.000 0.000 0.243 360 I C 2.350 178.474 176.117 0.011 0.000 1.093 360 I CA 1.282 62.594 61.300 0.021 0.000 1.380 360 I CB -0.250 37.734 38.000 -0.026 0.000 1.067 360 I HN 0.113 nan 8.210 nan 0.000 0.413 361 R N -0.005 120.521 120.500 0.043 0.000 2.096 361 R HA -0.156 4.184 4.340 0.000 0.000 0.235 361 R C 1.394 177.633 176.300 -0.101 0.000 1.127 361 R CA 1.320 57.403 56.100 -0.028 0.000 0.968 361 R CB -0.339 29.953 30.300 -0.012 0.000 0.861 361 R HN 0.317 nan 8.270 nan 0.000 0.440 362 Y N 0.135 120.460 120.300 0.042 0.000 2.496 362 Y HA 0.033 4.583 4.550 0.000 0.000 0.313 362 Y C 0.435 176.431 175.900 0.161 0.000 1.184 362 Y CA 0.182 58.330 58.100 0.080 0.000 1.275 362 Y CB -0.521 37.973 38.460 0.056 0.000 1.103 362 Y HN 0.193 nan 8.280 nan 0.000 0.513 363 H N -0.390 118.721 119.070 0.067 0.000 3.080 363 H HA -0.231 4.325 4.556 0.000 0.000 0.254 363 H C 1.500 176.882 175.328 0.091 0.000 1.179 363 H CA 1.253 57.333 56.048 0.053 0.000 1.144 363 H CB -0.839 28.943 29.762 0.034 0.000 1.261 363 H HN 0.525 nan 8.280 nan 0.000 0.333 364 E N 0.153 120.503 120.200 0.251 0.000 2.166 364 E HA 0.174 4.524 4.350 0.000 0.000 0.192 364 E C 0.311 177.095 176.600 0.307 0.000 0.967 364 E CA 0.946 57.501 56.400 0.259 0.000 0.840 364 E CB 0.431 30.270 29.700 0.231 0.000 0.795 364 E HN 0.237 nan 8.360 nan 0.000 0.470 365 S N -0.570 115.262 115.700 0.220 0.000 2.549 365 S HA 0.753 5.223 4.470 0.000 0.000 0.280 365 S C -1.283 173.248 174.600 -0.114 0.000 1.109 365 S CA -0.753 57.591 58.200 0.240 0.000 0.905 365 S CB 0.479 63.988 63.200 0.516 0.000 1.081 365 S HN 0.294 nan 8.310 nan 0.000 0.477 366 L N 0.374 121.346 121.223 -0.419 0.000 2.892 366 L HA 0.656 4.996 4.340 0.000 0.000 0.269 366 L C -1.351 175.284 176.870 -0.391 0.000 1.058 366 L CA -1.289 53.240 54.840 -0.517 0.000 0.923 366 L CB 1.653 43.483 42.059 -0.382 0.000 1.518 366 L HN 0.551 nan 8.230 nan 0.000 0.402 367 M N 1.554 120.930 119.600 -0.374 0.000 2.162 367 M HA 0.300 4.780 4.480 0.000 0.000 0.356 367 M C 0.441 176.740 176.300 -0.002 0.000 1.303 367 M CA 0.159 55.431 55.300 -0.046 0.000 1.116 367 M CB 1.102 33.667 32.600 -0.058 0.000 1.632 367 M HN 0.896 nan 8.290 nan 0.000 0.469 368 T N -2.084 112.541 114.554 0.119 0.000 2.969 368 T HA 0.200 4.550 4.350 0.000 0.000 0.258 368 T C 0.343 175.165 174.700 0.204 0.000 0.962 368 T CA -0.020 62.162 62.100 0.138 0.000 0.903 368 T CB 0.343 69.333 68.868 0.204 0.000 1.177 368 T HN 0.712 nan 8.240 nan 0.000 0.511 369 H N -0.055 119.046 119.070 0.052 0.000 3.016 369 H HA 0.707 5.263 4.556 0.000 0.000 0.362 369 H C -1.723 173.508 175.328 -0.163 0.000 1.233 369 H CA -0.427 55.604 56.048 -0.028 0.000 1.124 369 H CB 2.396 32.133 29.762 -0.040 0.000 1.850 369 H HN 0.374 nan 8.280 nan 0.000 0.549 370 A N 3.612 126.212 122.820 -0.366 0.000 2.343 370 A HA 0.695 5.016 4.320 0.000 0.000 0.316 370 A C -0.803 176.405 177.584 -0.627 0.000 1.104 370 A CA -0.535 51.174 52.037 -0.547 0.000 0.768 370 A CB 1.166 19.889 19.000 -0.462 0.000 1.213 370 A HN 0.640 nan 8.150 nan 0.000 0.456 371 M N 0.658 119.708 119.600 -0.917 0.000 2.846 371 M HA 0.603 5.083 4.480 0.000 0.000 0.282 371 M C -1.655 174.366 176.300 -0.464 0.000 1.266 371 M CA -0.800 54.077 55.300 -0.705 0.000 0.766 371 M CB 2.047 34.196 32.600 -0.753 0.000 1.739 371 M HN 0.516 nan 8.290 nan 0.000 0.442 372 L N 1.344 122.528 121.223 -0.064 0.000 2.406 372 L HA 0.586 4.926 4.340 0.000 0.000 0.272 372 L C -1.467 175.533 176.870 0.216 0.000 0.980 372 L CA -0.141 54.778 54.840 0.133 0.000 0.831 372 L CB 1.453 43.544 42.059 0.053 0.000 1.253 372 L HN 0.514 nan 8.230 nan 0.000 0.406 373 I N 4.207 124.896 120.570 0.199 0.000 2.396 373 I HA 0.213 4.383 4.170 0.000 0.000 0.289 373 I C 0.833 176.941 176.117 -0.016 0.000 1.056 373 I CA 0.120 61.410 61.300 -0.016 0.000 1.365 373 I CB 1.266 39.116 38.000 -0.250 0.000 1.407 373 I HN 0.791 nan 8.210 nan 0.000 0.509 374 T N 0.984 115.505 114.554 -0.054 0.000 3.084 374 T HA 0.488 4.838 4.350 0.000 0.000 0.270 374 T C 0.363 175.003 174.700 -0.100 0.000 1.008 374 T CA -0.223 61.846 62.100 -0.052 0.000 0.900 374 T CB 0.442 69.287 68.868 -0.038 0.000 1.084 374 T HN 0.778 nan 8.240 nan 0.000 0.538 375 G N 0.148 108.855 108.800 -0.156 0.000 2.368 375 G HA2 0.512 4.472 3.960 0.000 0.000 0.293 375 G HA3 0.512 4.472 3.960 0.000 0.000 0.293 375 G C -1.213 173.588 174.900 -0.165 0.000 1.467 375 G CA -0.209 44.786 45.100 -0.176 0.000 0.804 375 G HN 1.086 nan 8.290 nan 0.000 0.535 376 C N -1.384 117.907 119.300 -0.015 0.000 3.306 376 C HA 0.876 5.336 4.460 0.000 0.000 0.335 376 C C -1.200 173.923 174.990 0.222 0.000 1.382 376 C CA -1.106 57.942 59.018 0.051 0.000 1.254 376 C CB 1.047 28.704 27.740 -0.139 0.000 1.555 376 C HN 1.298 nan 8.230 nan 0.000 0.463 377 H N 0.172 119.254 119.070 0.021 0.000 2.708 377 H HA 0.711 5.267 4.556 0.000 0.000 0.320 377 H C -0.857 174.409 175.328 -0.104 0.000 0.991 377 H CA -0.201 55.834 56.048 -0.021 0.000 1.243 377 H CB 1.423 31.139 29.762 -0.076 0.000 1.446 377 H HN 0.765 nan 8.280 nan 0.000 0.502 378 V N 5.378 125.066 119.914 -0.377 0.000 2.406 378 V HA 0.060 4.181 4.120 0.000 0.000 0.272 378 V C 0.540 176.439 176.094 -0.325 0.000 1.043 378 V CA -0.772 61.366 62.300 -0.270 0.000 0.915 378 V CB 1.239 32.953 31.823 -0.183 0.000 0.988 378 V HN 0.824 nan 8.190 nan 0.000 0.466 379 D N 3.680 123.976 120.400 -0.173 0.000 2.401 379 D HA -0.032 4.609 4.640 0.000 0.000 0.254 379 D C 1.133 177.373 176.300 -0.101 0.000 1.192 379 D CA 0.205 54.141 54.000 -0.108 0.000 0.885 379 D CB 1.073 41.848 40.800 -0.041 0.000 1.147 379 D HN 0.797 nan 8.370 nan 0.000 0.478 380 E N 1.961 122.105 120.200 -0.094 0.000 2.097 380 E HA -0.215 4.135 4.350 0.000 0.000 0.196 380 E C 0.811 177.385 176.600 -0.044 0.000 1.000 380 E CA 1.184 57.542 56.400 -0.069 0.000 0.804 380 E CB 0.056 29.727 29.700 -0.049 0.000 0.740 380 E HN 0.565 nan 8.360 nan 0.000 0.454 381 T N -0.281 114.254 114.554 -0.032 0.000 4.612 381 T HA 0.044 4.394 4.350 0.000 0.000 0.226 381 T C 0.587 175.273 174.700 -0.023 0.000 0.789 381 T CA 0.426 62.513 62.100 -0.022 0.000 0.896 381 T CB -0.829 68.029 68.868 -0.015 0.000 1.419 381 T HN 0.325 nan 8.240 nan 0.000 0.898 382 S N -1.852 113.831 115.700 -0.027 0.000 3.225 382 S HA -0.264 4.206 4.470 0.000 0.000 0.308 382 S C 0.385 174.971 174.600 -0.024 0.000 1.270 382 S CA 1.431 59.617 58.200 -0.024 0.000 1.011 382 S CB -1.925 61.266 63.200 -0.016 0.000 1.138 382 S HN 0.729 nan 8.310 nan 0.000 0.661 383 K N 1.002 121.385 120.400 -0.029 0.000 2.273 383 K HA 0.757 5.077 4.320 0.000 0.000 0.240 383 K C 0.996 177.576 176.600 -0.033 0.000 1.056 383 K CA -0.280 55.992 56.287 -0.025 0.000 0.910 383 K CB 0.075 32.561 32.500 -0.023 0.000 1.196 383 K HN 0.418 nan 8.250 nan 0.000 0.509 384 L N 1.784 122.991 121.223 -0.026 0.000 2.544 384 L HA 0.471 4.811 4.340 0.000 0.000 0.256 384 L C -1.876 174.956 176.870 -0.063 0.000 1.097 384 L CA -2.211 52.612 54.840 -0.028 0.000 0.812 384 L CB 0.578 42.639 42.059 0.004 0.000 1.440 384 L HN 0.518 nan 8.230 nan 0.000 0.496 385 P HA 0.092 nan 4.420 nan 0.000 0.271 385 P C -0.029 177.161 177.300 -0.183 0.000 1.216 385 P CA 0.042 63.017 63.100 -0.208 0.000 0.776 385 P CB 1.099 32.579 31.700 -0.367 0.000 0.881 386 L N 1.632 122.754 121.223 -0.168 0.000 2.425 386 L HA 0.237 4.577 4.340 0.000 0.000 0.215 386 L C 1.397 178.203 176.870 -0.106 0.000 1.065 386 L CA 0.447 55.238 54.840 -0.081 0.000 0.842 386 L CB -0.158 41.898 42.059 -0.004 0.000 1.033 386 L HN 0.500 nan 8.230 nan 0.000 0.474 387 R N -1.503 118.873 120.500 -0.207 0.000 2.716 387 R HA 0.466 4.806 4.340 0.000 0.000 0.271 387 R C -2.017 174.139 176.300 -0.239 0.000 1.028 387 R CA -0.752 55.287 56.100 -0.100 0.000 0.883 387 R CB 1.236 31.573 30.300 0.060 0.000 1.250 387 R HN -0.248 nan 8.270 nan 0.000 0.465 388 Y N -0.187 120.194 120.300 0.134 0.000 2.499 388 Y HA 0.500 5.050 4.550 0.000 0.000 0.347 388 Y C -0.104 175.708 175.900 -0.146 0.000 0.987 388 Y CA -1.064 57.007 58.100 -0.049 0.000 1.044 388 Y CB 2.383 40.692 38.460 -0.252 0.000 1.245 388 Y HN 0.427 nan 8.280 nan 0.000 0.461 389 R N 1.955 122.211 120.500 -0.407 0.000 2.229 389 R HA 0.680 5.020 4.340 0.000 0.000 0.328 389 R C -1.785 174.399 176.300 -0.194 0.000 1.009 389 R CA -0.405 55.325 56.100 -0.615 0.000 0.864 389 R CB 0.616 30.174 30.300 -1.236 0.000 1.085 389 R HN 0.573 nan 8.270 nan 0.000 0.453 390 V N 4.250 124.150 119.914 -0.023 0.000 2.495 390 V HA 0.252 4.372 4.120 0.000 0.000 0.298 390 V C -0.255 175.881 176.094 0.071 0.000 1.031 390 V CA -0.754 61.592 62.300 0.075 0.000 0.871 390 V CB 1.603 33.527 31.823 0.169 0.000 0.988 390 V HN 0.766 nan 8.190 nan 0.000 0.432 391 E N 4.796 125.019 120.200 0.037 0.000 2.134 391 E HA 0.450 4.800 4.350 0.000 0.000 0.278 391 E C -1.373 175.178 176.600 -0.083 0.000 0.959 391 E CA -0.570 55.837 56.400 0.013 0.000 0.783 391 E CB 1.147 30.859 29.700 0.020 0.000 1.095 391 E HN 0.427 nan 8.360 nan 0.000 0.399 392 L N 2.763 123.910 121.223 -0.126 0.000 2.365 392 L HA 0.327 4.667 4.340 0.000 0.000 0.267 392 L C 0.487 177.219 176.870 -0.230 0.000 1.033 392 L CA -0.321 54.309 54.840 -0.350 0.000 0.802 392 L CB 1.732 43.457 42.059 -0.556 0.000 1.267 392 L HN 0.705 nan 8.230 nan 0.000 0.457 393 S N -1.002 114.470 115.700 -0.379 0.000 2.383 393 S HA 0.187 4.657 4.470 0.000 0.000 0.227 393 S C -0.272 174.233 174.600 -0.160 0.000 1.261 393 S CA -0.618 57.437 58.200 -0.242 0.000 1.262 393 S CB -0.298 62.714 63.200 -0.315 0.000 0.992 393 S HN 0.587 nan 8.310 nan 0.000 0.491 394 W N 1.641 122.897 121.300 -0.073 0.000 2.653 394 W HA 0.560 5.220 4.660 0.000 0.000 0.391 394 W C 0.962 177.467 176.519 -0.024 0.000 0.962 394 W CA -0.346 56.962 57.345 -0.062 0.000 1.900 394 W CB -0.094 29.352 29.460 -0.023 0.000 1.176 394 W HN 0.834 nan 8.180 nan 0.000 0.582 395 G N 1.552 110.457 108.800 0.175 0.000 2.730 395 G HA2 -0.298 3.662 3.960 0.000 0.000 0.686 395 G HA3 -0.298 3.662 3.960 0.000 0.000 0.686 395 G C 0.830 175.808 174.900 0.130 0.000 1.343 395 G CA -0.167 45.007 45.100 0.122 0.000 0.826 395 G HN 0.215 nan 8.290 nan 0.000 0.582 396 K N -0.786 119.671 120.400 0.094 0.000 2.283 396 K HA -0.009 4.311 4.320 0.000 0.000 0.202 396 K C 1.099 177.747 176.600 0.079 0.000 1.048 396 K CA 1.869 58.206 56.287 0.085 0.000 0.948 396 K CB 0.120 32.658 32.500 0.063 0.000 0.742 396 K HN 0.335 nan 8.250 nan 0.000 0.458 397 D N 1.085 121.531 120.400 0.076 0.000 2.347 397 D HA -0.022 4.618 4.640 0.000 0.000 0.213 397 D C 0.218 176.564 176.300 0.076 0.000 0.985 397 D CA 0.466 54.501 54.000 0.058 0.000 0.879 397 D CB 0.283 41.106 40.800 0.038 0.000 0.919 397 D HN 0.160 nan 8.370 nan 0.000 0.526 398 S N -0.453 115.333 115.700 0.144 0.000 2.545 398 S HA 0.466 4.936 4.470 0.000 0.000 0.275 398 S C 0.958 175.665 174.600 0.179 0.000 1.299 398 S CA 0.256 58.593 58.200 0.227 0.000 1.048 398 S CB 0.633 64.098 63.200 0.442 0.000 0.938 398 S HN 0.407 nan 8.310 nan 0.000 0.496 399 G N 4.179 112.976 108.800 -0.005 0.000 2.582 399 G HA2 -0.283 3.677 3.960 0.000 0.000 0.288 399 G HA3 -0.283 3.677 3.960 0.000 0.000 0.288 399 G C -0.261 174.538 174.900 -0.169 0.000 1.247 399 G CA 0.446 45.308 45.100 -0.397 0.000 0.972 399 G HN 0.877 nan 8.290 nan 0.000 0.557 400 K N 1.373 121.680 120.400 -0.155 0.000 2.300 400 K HA 0.412 4.732 4.320 0.000 0.000 0.264 400 K C -0.136 176.470 176.600 0.010 0.000 1.083 400 K CA 0.298 56.553 56.287 -0.053 0.000 0.958 400 K CB -0.083 32.389 32.500 -0.047 0.000 1.318 400 K HN 0.503 nan 8.250 nan 0.000 0.448 401 D N 3.312 123.729 120.400 0.028 0.000 2.870 401 D HA -0.196 4.444 4.640 0.000 0.000 0.228 401 D C 0.667 177.017 176.300 0.083 0.000 1.147 401 D CA 1.535 55.566 54.000 0.052 0.000 0.757 401 D CB -1.217 39.611 40.800 0.047 0.000 1.091 401 D HN 1.042 nan 8.370 nan 0.000 0.429 402 G N -1.754 107.115 108.800 0.116 0.000 2.199 402 G HA2 -0.308 3.653 3.960 0.000 0.000 0.254 402 G HA3 -0.308 3.653 3.960 0.000 0.000 0.254 402 G C 0.079 175.122 174.900 0.238 0.000 0.982 402 G CA 0.452 45.662 45.100 0.184 0.000 0.632 402 G HN 0.374 nan 8.290 nan 0.000 0.529 403 L N 0.151 121.482 121.223 0.181 0.000 2.322 403 L HA 0.840 5.180 4.340 0.000 0.000 0.279 403 L C -0.014 176.992 176.870 0.226 0.000 1.036 403 L CA -1.328 53.636 54.840 0.205 0.000 0.807 403 L CB 1.056 43.180 42.059 0.108 0.000 1.226 403 L HN 0.109 nan 8.230 nan 0.000 0.433 404 Y N 0.672 120.993 120.300 0.036 0.000 2.562 404 Y HA 0.699 5.249 4.550 0.000 0.000 0.343 404 Y C -0.300 175.642 175.900 0.070 0.000 1.025 404 Y CA -1.065 57.066 58.100 0.051 0.000 1.082 404 Y CB 2.188 40.667 38.460 0.032 0.000 1.264 404 Y HN 0.232 nan 8.280 nan 0.000 0.478 405 V N 4.612 124.661 119.914 0.225 0.000 2.487 405 V HA 0.598 4.719 4.120 0.000 0.000 0.298 405 V C -1.076 175.120 176.094 0.170 0.000 1.028 405 V CA -0.674 61.768 62.300 0.236 0.000 0.860 405 V CB 1.262 33.232 31.823 0.244 0.000 0.991 405 V HN 0.825 nan 8.190 nan 0.000 0.427 406 M N 6.893 126.602 119.600 0.181 0.000 2.311 406 M HA 0.580 5.060 4.480 0.000 0.000 0.325 406 M C 0.102 176.549 176.300 0.244 0.000 1.061 406 M CA -0.310 55.071 55.300 0.134 0.000 0.957 406 M CB 1.950 34.614 32.600 0.106 0.000 1.646 406 M HN 0.859 nan 8.290 nan 0.000 0.434 407 T N 0.803 115.498 114.554 0.235 0.000 2.828 407 T HA 0.138 4.488 4.350 0.000 0.000 0.290 407 T C 0.639 175.554 174.700 0.359 0.000 1.019 407 T CA -0.377 61.867 62.100 0.240 0.000 1.031 407 T CB 1.216 70.205 68.868 0.202 0.000 1.001 407 T HN 0.819 nan 8.240 nan 0.000 0.531 408 Q N 0.771 120.734 119.800 0.271 0.000 2.124 408 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 408 Q C 2.104 178.311 176.000 0.345 0.000 0.977 408 Q CA 1.847 57.861 55.803 0.353 0.000 0.850 408 Q CB -0.451 28.396 28.738 0.183 0.000 0.901 408 Q HN 0.768 nan 8.270 nan 0.000 0.429 409 K N -0.859 119.688 120.400 0.244 0.000 2.057 409 K HA -0.176 4.144 4.320 0.000 0.000 0.207 409 K C 1.932 178.665 176.600 0.222 0.000 1.049 409 K CA 1.531 57.928 56.287 0.183 0.000 0.931 409 K CB -0.858 31.719 32.500 0.129 0.000 0.714 409 K HN 0.393 nan 8.250 nan 0.000 0.440 410 Y N -0.213 120.209 120.300 0.203 0.000 2.145 410 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 410 Y C 1.934 177.971 175.900 0.228 0.000 1.145 410 Y CA 2.002 60.255 58.100 0.256 0.000 1.148 410 Y CB -0.575 38.049 38.460 0.274 0.000 0.981 410 Y HN 0.167 nan 8.280 nan 0.000 0.507 411 F N 1.328 121.469 119.950 0.319 0.000 2.126 411 F HA -0.219 4.308 4.527 0.000 0.000 0.299 411 F C 2.087 177.869 175.800 -0.029 0.000 1.096 411 F CA 2.314 60.376 58.000 0.104 0.000 1.255 411 F CB -0.504 38.493 39.000 -0.005 0.000 0.997 411 F HN 0.181 nan 8.300 nan 0.000 0.479 412 E N -0.590 119.576 120.200 -0.056 0.000 2.106 412 E HA -0.161 4.189 4.350 0.000 0.000 0.192 412 E C 1.970 178.392 176.600 -0.296 0.000 0.984 412 E CA 1.259 57.538 56.400 -0.201 0.000 0.806 412 E CB -0.094 29.588 29.700 -0.029 0.000 0.750 412 E HN 0.460 nan 8.360 nan 0.000 0.458 413 E N -0.431 119.598 120.200 -0.285 0.000 2.201 413 E HA -0.010 4.340 4.350 0.000 0.000 0.193 413 E C 0.861 176.918 176.600 -0.905 0.000 0.957 413 E CA 0.742 56.848 56.400 -0.491 0.000 0.858 413 E CB 0.215 29.699 29.700 -0.360 0.000 0.816 413 E HN 0.356 nan 8.360 nan 0.000 0.475 414 Y N -0.666 119.308 120.300 -0.543 0.000 2.612 414 Y HA 0.226 4.777 4.550 0.000 0.000 0.250 414 Y C 0.382 175.905 175.900 -0.628 0.000 1.175 414 Y CA -0.480 57.256 58.100 -0.607 0.000 1.205 414 Y CB 0.711 38.754 38.460 -0.694 0.000 1.201 414 Y HN -0.096 nan 8.280 nan 0.000 0.532 415 C N -0.342 118.575 119.300 -0.639 0.000 2.529 415 C HA 0.469 4.929 4.460 0.000 0.000 0.329 415 C C 0.719 175.175 174.990 -0.890 0.000 1.194 415 C CA -0.360 58.398 59.018 -0.434 0.000 1.779 415 C CB 0.670 28.339 27.740 -0.119 0.000 2.322 415 C HN 0.442 nan 8.230 nan 0.000 0.500 416 F N -0.417 119.508 119.950 -0.043 0.000 2.421 416 F HA 0.273 4.800 4.527 0.000 0.000 0.270 416 F C 0.730 176.473 175.800 -0.095 0.000 0.894 416 F CA -0.086 57.850 58.000 -0.106 0.000 1.128 416 F CB -0.090 38.850 39.000 -0.100 0.000 1.011 416 F HN 0.509 nan 8.300 nan 0.000 0.788 417 Q N 2.121 122.039 119.800 0.197 0.000 2.345 417 Q HA 0.645 4.985 4.340 0.000 0.000 0.268 417 Q C -1.103 175.073 176.000 0.294 0.000 1.054 417 Q CA -0.774 55.133 55.803 0.174 0.000 0.835 417 Q CB 2.926 31.748 28.738 0.141 0.000 1.339 417 Q HN 0.465 nan 8.270 nan 0.000 0.447 418 I N -0.767 119.968 120.570 0.274 0.000 2.934 418 I HA 0.708 4.878 4.170 0.000 0.000 0.306 418 I C -1.311 174.940 176.117 0.223 0.000 1.110 418 I CA -1.207 60.274 61.300 0.301 0.000 1.019 418 I CB 2.349 40.495 38.000 0.242 0.000 1.227 418 I HN 0.328 nan 8.210 nan 0.000 0.434 419 V N 4.726 124.737 119.914 0.161 0.000 2.448 419 V HA 0.685 4.805 4.120 0.000 0.000 0.295 419 V C 0.056 176.109 176.094 -0.069 0.000 1.025 419 V CA -0.429 61.830 62.300 -0.069 0.000 0.859 419 V CB 1.602 33.138 31.823 -0.479 0.000 0.988 419 V HN 0.727 nan 8.190 nan 0.000 0.431 420 V N 0.831 120.699 119.914 -0.077 0.000 3.158 420 V HA 0.745 4.865 4.120 0.000 0.000 0.311 420 V C -0.985 175.061 176.094 -0.081 0.000 1.181 420 V CA -0.936 61.335 62.300 -0.048 0.000 1.054 420 V CB 2.476 34.299 31.823 -0.000 0.000 1.085 420 V HN 0.637 nan 8.190 nan 0.000 0.446 421 D N 0.658 121.027 120.400 -0.050 0.000 2.210 421 D HA 0.386 5.026 4.640 0.000 0.000 0.249 421 D C 1.044 177.308 176.300 -0.059 0.000 1.062 421 D CA -0.070 53.897 54.000 -0.054 0.000 0.891 421 D CB 2.390 43.176 40.800 -0.024 0.000 1.186 421 D HN 0.734 nan 8.370 nan 0.000 0.432 422 I N 2.096 122.612 120.570 -0.090 0.000 2.399 422 I HA -0.302 3.868 4.170 0.000 0.000 0.254 422 I C 1.370 177.478 176.117 -0.015 0.000 1.146 422 I CA 1.096 62.349 61.300 -0.079 0.000 1.412 422 I CB 0.175 38.109 38.000 -0.109 0.000 1.076 422 I HN 0.238 nan 8.210 nan 0.000 0.432 423 N N 0.853 119.546 118.700 -0.011 0.000 2.512 423 N HA -0.132 4.608 4.740 0.000 0.000 0.183 423 N C 1.151 176.667 175.510 0.010 0.000 1.073 423 N CA 0.858 53.910 53.050 0.004 0.000 0.911 423 N CB -0.058 38.429 38.487 0.001 0.000 0.964 423 N HN 0.594 nan 8.380 nan 0.000 0.447 424 E N 0.025 120.230 120.200 0.009 0.000 2.474 424 E HA 0.140 4.490 4.350 0.000 0.000 0.194 424 E C 0.185 176.802 176.600 0.029 0.000 1.041 424 E CA -0.042 56.367 56.400 0.016 0.000 0.874 424 E CB 0.525 30.232 29.700 0.012 0.000 0.914 424 E HN 0.241 nan 8.360 nan 0.000 0.498 425 L N 2.127 123.372 121.223 0.038 0.000 2.375 425 L HA 0.286 4.627 4.340 0.000 0.000 0.271 425 L C -2.156 174.747 176.870 0.056 0.000 1.107 425 L CA -2.174 52.703 54.840 0.061 0.000 0.806 425 L CB 0.359 42.476 42.059 0.097 0.000 1.146 425 L HN -0.236 nan 8.230 nan 0.000 0.447 426 P HA 0.105 nan 4.420 nan 0.000 0.271 426 P C -0.155 177.177 177.300 0.053 0.000 1.218 426 P CA -0.402 62.726 63.100 0.046 0.000 0.780 426 P CB 0.674 32.399 31.700 0.041 0.000 0.901 427 K N 1.360 121.786 120.400 0.044 0.000 2.160 427 K HA -0.213 4.107 4.320 0.000 0.000 0.206 427 K C 1.521 178.150 176.600 0.048 0.000 1.047 427 K CA 1.756 58.070 56.287 0.045 0.000 0.930 427 K CB -0.418 32.102 32.500 0.033 0.000 0.720 427 K HN 0.559 nan 8.250 nan 0.000 0.450 428 E N 0.035 120.260 120.200 0.042 0.000 2.085 428 E HA -0.168 4.182 4.350 0.000 0.000 0.194 428 E C 1.821 178.447 176.600 0.044 0.000 0.994 428 E CA 1.257 57.679 56.400 0.037 0.000 0.801 428 E CB -0.189 29.530 29.700 0.033 0.000 0.743 428 E HN 0.229 nan 8.360 nan 0.000 0.453 429 L N 0.250 121.512 121.223 0.064 0.000 2.202 429 L HA 0.089 4.429 4.340 0.000 0.000 0.205 429 L C 2.577 179.537 176.870 0.150 0.000 1.083 429 L CA 0.523 55.415 54.840 0.088 0.000 0.790 429 L CB -0.388 41.736 42.059 0.109 0.000 0.942 429 L HN 0.114 nan 8.230 nan 0.000 0.452 430 A N 0.877 123.792 122.820 0.159 0.000 1.940 430 A HA -0.226 4.094 4.320 0.000 0.000 0.219 430 A C 2.538 180.239 177.584 0.195 0.000 1.176 430 A CA 2.048 54.212 52.037 0.212 0.000 0.631 430 A CB -0.691 18.383 19.000 0.123 0.000 0.814 430 A HN 0.520 nan 8.150 nan 0.000 0.446 431 S N -0.060 115.703 115.700 0.105 0.000 2.419 431 S HA -0.183 4.287 4.470 0.000 0.000 0.233 431 S C 1.759 176.380 174.600 0.035 0.000 1.016 431 S CA 1.314 59.554 58.200 0.067 0.000 0.974 431 S CB -0.300 62.923 63.200 0.037 0.000 0.786 431 S HN 0.492 nan 8.310 nan 0.000 0.492 432 K N 0.785 121.174 120.400 -0.017 0.000 2.152 432 K HA -0.012 4.308 4.320 0.000 0.000 0.206 432 K C 1.546 178.002 176.600 -0.240 0.000 1.048 432 K CA 1.207 57.391 56.287 -0.172 0.000 0.933 432 K CB -0.582 31.730 32.500 -0.312 0.000 0.721 432 K HN 0.555 nan 8.250 nan 0.000 0.447 433 F N 0.830 120.792 119.950 0.020 0.000 2.262 433 F HA -0.090 4.437 4.527 0.000 0.000 0.292 433 F C 2.737 178.544 175.800 0.011 0.000 1.081 433 F CA 1.378 59.388 58.000 0.016 0.000 1.355 433 F CB -1.028 37.984 39.000 0.020 0.000 1.069 433 F HN 0.066 nan 8.300 nan 0.000 0.506 434 T N -1.649 113.026 114.554 0.202 0.000 2.777 434 T HA -0.077 4.274 4.350 0.000 0.000 0.266 434 T C 1.356 176.096 174.700 0.066 0.000 1.040 434 T CA 0.659 62.827 62.100 0.113 0.000 1.141 434 T CB -1.076 67.845 68.868 0.089 0.000 0.868 434 T HN 0.204 nan 8.240 nan 0.000 0.444 435 S N 0.755 116.483 115.700 0.046 0.000 2.596 435 S HA 0.500 4.970 4.470 0.000 0.000 0.260 435 S C 1.200 175.808 174.600 0.014 0.000 1.336 435 S CA -0.312 57.901 58.200 0.022 0.000 0.993 435 S CB 0.856 64.062 63.200 0.009 0.000 0.923 435 S HN 0.549 nan 8.310 nan 0.000 0.567 436 G N -0.314 108.490 108.800 0.006 0.000 3.575 436 G HA2 0.174 4.134 3.960 0.000 0.000 0.273 436 G HA3 0.174 4.134 3.960 0.000 0.000 0.273 436 G C 0.862 175.757 174.900 -0.008 0.000 1.053 436 G CA -0.268 44.833 45.100 0.001 0.000 0.803 436 G HN 0.679 nan 8.290 nan 0.000 0.528 437 K N 0.838 121.231 120.400 -0.012 0.000 2.211 437 K HA 0.088 4.408 4.320 0.000 0.000 0.201 437 K C 0.753 177.336 176.600 -0.028 0.000 1.052 437 K CA 0.240 56.517 56.287 -0.017 0.000 0.973 437 K CB 0.104 32.596 32.500 -0.014 0.000 0.766 437 K HN 0.032 nan 8.250 nan 0.000 0.466 438 E N 2.276 122.452 120.200 -0.040 0.000 2.406 438 E HA -0.054 4.296 4.350 0.000 0.000 0.258 438 E C -0.806 175.762 176.600 -0.054 0.000 1.043 438 E CA 0.283 56.648 56.400 -0.058 0.000 0.929 438 E CB 0.711 30.353 29.700 -0.097 0.000 0.969 438 E HN 0.310 nan 8.360 nan 0.000 0.462 439 E N 5.502 125.672 120.200 -0.051 0.000 2.046 439 E HA 0.197 4.547 4.350 0.000 0.000 0.279 439 E C -2.080 174.484 176.600 -0.060 0.000 0.989 439 E CA -2.053 54.318 56.400 -0.048 0.000 0.798 439 E CB 0.740 30.416 29.700 -0.039 0.000 1.086 439 E HN 0.183 nan 8.360 nan 0.000 0.399 440 P HA 0.097 nan 4.420 nan 0.000 0.271 440 P C -0.274 176.973 177.300 -0.089 0.000 1.218 440 P CA -0.033 63.020 63.100 -0.079 0.000 0.780 440 P CB 0.925 32.581 31.700 -0.074 0.000 0.901 441 I N 2.379 122.879 120.570 -0.116 0.000 2.363 441 I HA 0.070 4.240 4.170 0.000 0.000 0.292 441 I C 0.326 176.344 176.117 -0.164 0.000 1.075 441 I CA -0.639 60.567 61.300 -0.155 0.000 1.333 441 I CB 0.832 38.676 38.000 -0.259 0.000 1.415 441 I HN 0.032 nan 8.210 nan 0.000 0.502 442 V N 8.117 127.951 119.914 -0.132 0.000 2.408 442 V HA 0.287 4.407 4.120 0.000 0.000 0.267 442 V C 0.376 176.379 176.094 -0.153 0.000 1.047 442 V CA -0.346 61.875 62.300 -0.131 0.000 0.937 442 V CB 0.786 32.544 31.823 -0.109 0.000 0.999 442 V HN 0.488 nan 8.190 nan 0.000 0.472 443 L N 6.693 127.813 121.223 -0.172 0.000 2.352 443 L HA 0.551 4.892 4.340 0.000 0.000 0.269 443 L C -2.327 174.361 176.870 -0.303 0.000 1.034 443 L CA -2.053 52.670 54.840 -0.196 0.000 0.806 443 L CB 1.765 43.733 42.059 -0.152 0.000 1.244 443 L HN 0.379 nan 8.230 nan 0.000 0.447 444 P HA 0.067 nan 4.420 nan 0.000 0.272 444 P C 0.857 177.647 177.300 -0.850 0.000 1.230 444 P CA -0.158 62.410 63.100 -0.887 0.000 0.788 444 P CB 0.865 31.658 31.700 -1.513 0.000 0.949 445 I N 1.102 121.150 120.570 -0.871 0.000 2.423 445 I HA -0.183 3.987 4.170 0.000 0.000 0.254 445 I C 0.806 176.596 176.117 -0.545 0.000 1.151 445 I CA 1.259 62.246 61.300 -0.521 0.000 1.421 445 I CB -0.080 37.739 38.000 -0.301 0.000 1.079 445 I HN 0.467 nan 8.210 nan 0.000 0.431 446 W N 0.644 121.597 121.300 -0.578 0.000 3.345 446 W HA 0.293 4.953 4.660 -0.000 0.000 0.282 446 W C 0.444 176.808 176.519 -0.258 0.000 1.302 446 W CA -0.964 56.005 57.345 -0.626 0.000 1.724 446 W CB -1.568 27.443 29.460 -0.750 0.000 1.104 446 W HN 0.032 nan 8.180 nan 0.000 0.694 447 D N 2.836 123.111 120.400 -0.210 0.000 2.488 447 D HA -0.045 4.595 4.640 0.000 0.000 0.238 447 D C -0.478 175.779 176.300 -0.071 0.000 1.138 447 D CA -0.698 53.243 54.000 -0.097 0.000 0.873 447 D CB 1.344 42.061 40.800 -0.139 0.000 1.183 447 D HN -0.159 nan 8.370 nan 0.000 0.458 448 P HA -0.161 nan 4.420 nan 0.000 0.220 448 P C 0.295 177.457 177.300 -0.230 0.000 1.144 448 P CA 0.873 63.866 63.100 -0.177 0.000 0.800 448 P CB 0.154 31.717 31.700 -0.229 0.000 0.772 449 M N 0.400 119.885 119.600 -0.192 0.000 3.690 449 M HA 0.281 4.761 4.480 0.000 0.000 0.209 449 M C 1.003 177.299 176.300 -0.007 0.000 1.403 449 M CA -0.100 55.079 55.300 -0.202 0.000 1.621 449 M CB -0.371 32.113 32.600 -0.193 0.000 1.056 449 M HN -0.107 nan 8.290 nan 0.000 0.593 450 G N 0.374 109.164 108.800 -0.017 0.000 3.356 450 G HA2 0.710 4.670 3.960 0.000 0.000 0.178 450 G HA3 0.710 4.670 3.960 0.000 0.000 0.178 450 G C -0.790 174.136 174.900 0.043 0.000 1.130 450 G CA -0.389 44.742 45.100 0.053 0.000 0.800 450 G HN 0.545 nan 8.290 nan 0.000 0.669 451 A N -0.108 122.697 122.820 -0.026 0.000 2.511 451 A HA 0.470 4.791 4.320 0.000 0.000 0.242 451 A C -0.103 177.424 177.584 -0.095 0.000 1.069 451 A CA -0.096 51.872 52.037 -0.115 0.000 0.763 451 A CB -0.081 18.796 19.000 -0.204 0.000 1.001 451 A HN 0.353 nan 8.150 nan 0.000 0.498 452 L N 2.786 123.941 121.223 -0.113 0.000 2.375 452 L HA 0.392 4.732 4.340 0.000 0.000 0.276 452 L C 0.930 177.735 176.870 -0.109 0.000 1.162 452 L CA 0.354 55.164 54.840 -0.049 0.000 0.991 452 L CB -1.328 40.746 42.059 0.026 0.000 1.315 452 L HN 0.794 nan 8.230 nan 0.000 0.431 453 A N 0.000 122.787 122.820 -0.055 0.000 2.254 453 A HA 0.000 4.320 4.320 0.000 0.000 0.244 453 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 453 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 453 A HN 0.000 nan 8.150 nan 0.000 0.486