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 2e01_1_A DATA FIRST_RESID -3 DATA SEQUENCE FQGAMSSSID ISKINSWNKE FQSDLTHQLA TTVLKNYNAD DALLNKTRLQ DATA SEQUENCE KQDNRVFNTV VSXXXXXXXX XXXXGRCWLF 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 MTAAMLITGC HVDETSKLPL RYRVENSWGK DATA SEQUENCE DSGKDGLYVM TQKYFEEYCF QIVVDINELP KELASKFTSG KEEPIVLPIW DATA SEQUENCE DPMGALA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.803 175.800 0.005 0.000 0.967 -3 F CA 0.000 58.002 58.000 0.004 0.000 1.383 -3 F CB 0.000 39.001 39.000 0.002 0.000 1.145 -2 Q N 0.934 120.671 119.800 -0.104 0.000 2.096 -2 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 -2 Q C 2.174 178.054 176.000 -0.200 0.000 0.982 -2 Q CA 1.933 57.605 55.803 -0.217 0.000 0.850 -2 Q CB -0.638 28.076 28.738 -0.040 0.000 0.901 -2 Q HN 0.638 nan 8.270 nan 0.000 0.422 -1 G N 0.652 109.391 108.800 -0.101 0.000 2.418 -1 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 -1 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 -1 G C 1.496 176.338 174.900 -0.097 0.000 1.158 -1 G CA 0.827 45.884 45.100 -0.072 0.000 0.771 -1 G HN 0.423 nan 8.290 nan 0.000 0.545 0 A N 0.087 122.839 122.820 -0.113 0.000 1.930 0 A HA 0.061 4.381 4.320 0.000 0.000 0.217 0 A C 2.327 179.813 177.584 -0.163 0.000 1.175 0 A CA 2.041 54.020 52.037 -0.097 0.000 0.627 0 A CB -0.323 18.650 19.000 -0.046 0.000 0.815 0 A HN 0.368 nan 8.150 nan 0.000 0.443 1 M N 0.257 119.659 119.600 -0.330 0.000 2.086 1 M HA -0.088 4.392 4.480 0.000 0.000 0.261 1 M C 2.446 178.635 176.300 -0.184 0.000 1.067 1 M CA 2.130 57.227 55.300 -0.339 0.000 1.116 1 M CB -0.489 31.744 32.600 -0.611 0.000 1.348 1 M HN 0.473 nan 8.290 nan 0.000 0.407 2 S N -1.465 114.142 115.700 -0.154 0.000 2.399 2 S HA -0.106 4.364 4.470 0.000 0.000 0.231 2 S C 1.971 176.549 174.600 -0.036 0.000 1.022 2 S CA 1.870 60.023 58.200 -0.078 0.000 0.983 2 S CB -0.746 62.420 63.200 -0.057 0.000 0.803 2 S HN 0.518 nan 8.310 nan 0.000 0.480 3 S N 1.194 116.869 115.700 -0.042 0.000 2.561 3 S HA 0.179 4.649 4.470 0.000 0.000 0.225 3 S C 0.811 175.410 174.600 -0.002 0.000 0.977 3 S CA -0.057 58.137 58.200 -0.010 0.000 0.926 3 S CB 0.040 63.232 63.200 -0.012 0.000 0.769 3 S HN 0.503 nan 8.310 nan 0.000 0.533 4 S N 1.621 117.308 115.700 -0.023 0.000 2.652 4 S HA 0.379 4.849 4.470 0.000 0.000 0.270 4 S C 0.064 174.665 174.600 0.002 0.000 1.243 4 S CA -0.554 57.638 58.200 -0.013 0.000 0.999 4 S CB 0.514 63.693 63.200 -0.034 0.000 0.973 4 S HN 0.145 nan 8.310 nan 0.000 0.544 5 I N 2.564 123.141 120.570 0.011 0.000 2.436 5 I HA 0.140 4.310 4.170 0.000 0.000 0.289 5 I C 0.268 176.367 176.117 -0.030 0.000 1.083 5 I CA -0.080 61.230 61.300 0.017 0.000 1.372 5 I CB 0.164 38.185 38.000 0.035 0.000 1.408 5 I HN 0.645 nan 8.210 nan 0.000 0.516 6 D N 5.807 126.159 120.400 -0.079 0.000 2.232 6 D HA 0.322 4.962 4.640 0.000 0.000 0.242 6 D C 1.262 177.472 176.300 -0.149 0.000 1.093 6 D CA -0.464 53.465 54.000 -0.119 0.000 0.845 6 D CB 1.161 41.866 40.800 -0.159 0.000 1.124 6 D HN 0.413 nan 8.370 nan 0.000 0.467 7 I N 2.271 122.777 120.570 -0.106 0.000 2.315 7 I HA -0.189 3.981 4.170 0.000 0.000 0.248 7 I C 2.237 178.267 176.117 -0.146 0.000 1.117 7 I CA 0.563 61.803 61.300 -0.099 0.000 1.404 7 I CB -0.230 37.735 38.000 -0.058 0.000 1.071 7 I HN 0.443 nan 8.210 nan 0.000 0.419 8 S N 0.849 116.453 115.700 -0.161 0.000 2.368 8 S HA -0.247 4.223 4.470 0.000 0.000 0.225 8 S C 2.116 176.524 174.600 -0.320 0.000 1.030 8 S CA 1.614 59.700 58.200 -0.190 0.000 0.999 8 S CB -0.120 62.985 63.200 -0.158 0.000 0.844 8 S HN 0.308 nan 8.310 nan 0.000 0.459 9 K N 0.816 120.945 120.400 -0.451 0.000 2.009 9 K HA -0.085 4.235 4.320 0.000 0.000 0.210 9 K C 2.149 178.113 176.600 -1.059 0.000 1.049 9 K CA 1.917 57.669 56.287 -0.892 0.000 0.929 9 K CB -0.443 31.436 32.500 -1.035 0.000 0.714 9 K HN 0.718 nan 8.250 nan 0.000 0.440 10 I N -1.592 118.625 120.570 -0.589 0.000 2.394 10 I HA -0.214 3.956 4.170 0.000 0.000 0.251 10 I C 1.575 177.636 176.117 -0.093 0.000 1.136 10 I CA 1.457 62.648 61.300 -0.182 0.000 1.425 10 I CB -0.386 37.636 38.000 0.037 0.000 1.079 10 I HN 0.120 nan 8.210 nan 0.000 0.425 11 N N 1.230 119.841 118.700 -0.148 0.000 2.331 11 N HA -0.068 4.672 4.740 0.000 0.000 0.180 11 N C 1.955 177.394 175.510 -0.119 0.000 1.019 11 N CA 1.360 54.358 53.050 -0.086 0.000 0.881 11 N CB 0.081 38.523 38.487 -0.076 0.000 0.972 11 N HN 0.425 nan 8.380 nan 0.000 0.435 12 S N 0.230 115.797 115.700 -0.221 0.000 2.371 12 S HA -0.063 4.407 4.470 0.000 0.000 0.224 12 S C 1.518 176.021 174.600 -0.161 0.000 1.029 12 S CA 0.506 58.583 58.200 -0.205 0.000 0.978 12 S CB -0.164 62.872 63.200 -0.274 0.000 0.833 12 S HN 0.441 nan 8.310 nan 0.000 0.466 13 W N 2.504 123.633 121.300 -0.285 0.000 2.338 13 W HA -0.043 4.617 4.660 -0.000 0.000 0.304 13 W C 2.312 178.349 176.519 -0.803 0.000 1.212 13 W CA 0.738 57.718 57.345 -0.607 0.000 1.264 13 W CB -1.605 27.591 29.460 -0.440 0.000 1.142 13 W HN 0.362 nan 8.180 nan 0.000 0.512 14 N N 0.797 119.441 118.700 -0.094 0.000 2.104 14 N HA -0.227 4.513 4.740 0.000 0.000 0.190 14 N C 1.781 177.261 175.510 -0.050 0.000 1.024 14 N CA 2.253 55.311 53.050 0.013 0.000 0.853 14 N CB -0.462 38.084 38.487 0.098 0.000 1.008 14 N HN 0.096 nan 8.380 nan 0.000 0.424 15 K N 0.535 120.890 120.400 -0.074 0.000 2.063 15 K HA -0.208 4.112 4.320 0.000 0.000 0.208 15 K C 1.968 178.523 176.600 -0.074 0.000 1.048 15 K CA 1.525 57.782 56.287 -0.050 0.000 0.928 15 K CB -0.222 32.248 32.500 -0.050 0.000 0.713 15 K HN 0.349 nan 8.250 nan 0.000 0.442 16 E N -0.476 119.622 120.200 -0.170 0.000 2.051 16 E HA -0.188 4.162 4.350 0.000 0.000 0.192 16 E C 1.774 178.319 176.600 -0.092 0.000 0.991 16 E CA 1.265 57.569 56.400 -0.159 0.000 0.799 16 E CB -0.099 29.454 29.700 -0.245 0.000 0.748 16 E HN 0.264 nan 8.360 nan 0.000 0.449 17 F N 1.166 121.041 119.950 -0.124 0.000 2.134 17 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 17 F C 2.536 178.199 175.800 -0.228 0.000 1.097 17 F CA 0.799 58.576 58.000 -0.372 0.000 1.264 17 F CB -0.872 37.622 39.000 -0.842 0.000 1.001 17 F HN 0.074 nan 8.300 nan 0.000 0.479 18 Q N 0.194 120.055 119.800 0.102 0.000 2.364 18 Q HA -0.113 4.227 4.340 0.000 0.000 0.209 18 Q C 2.244 178.313 176.000 0.114 0.000 0.977 18 Q CA 1.366 57.263 55.803 0.157 0.000 0.885 18 Q CB -0.653 28.161 28.738 0.126 0.000 0.941 18 Q HN 0.526 nan 8.270 nan 0.000 0.464 19 S N -0.810 114.937 115.700 0.079 0.000 2.562 19 S HA -0.037 4.433 4.470 0.000 0.000 0.221 19 S C 0.335 174.984 174.600 0.081 0.000 0.975 19 S CA -0.072 58.167 58.200 0.065 0.000 0.918 19 S CB 0.130 63.354 63.200 0.039 0.000 0.772 19 S HN 0.160 nan 8.310 nan 0.000 0.531 20 D N 0.449 120.917 120.400 0.113 0.000 2.232 20 D HA 0.388 5.028 4.640 0.000 0.000 0.242 20 D C 1.014 177.393 176.300 0.132 0.000 1.093 20 D CA -0.525 53.546 54.000 0.119 0.000 0.845 20 D CB 0.909 41.794 40.800 0.142 0.000 1.124 20 D HN 0.082 nan 8.370 nan 0.000 0.467 21 L N 2.389 123.669 121.223 0.094 0.000 2.083 21 L HA -0.108 4.232 4.340 0.000 0.000 0.209 21 L C 2.141 179.060 176.870 0.082 0.000 1.083 21 L CA 1.007 55.895 54.840 0.080 0.000 0.752 21 L CB -0.495 41.597 42.059 0.055 0.000 0.899 21 L HN 0.527 nan 8.230 nan 0.000 0.433 22 T N -2.274 112.332 114.554 0.087 0.000 2.777 22 T HA -0.229 4.121 4.350 0.000 0.000 0.266 22 T C 1.834 176.582 174.700 0.081 0.000 1.040 22 T CA 1.493 63.635 62.100 0.070 0.000 1.141 22 T CB -0.299 68.608 68.868 0.065 0.000 0.868 22 T HN 0.397 nan 8.240 nan 0.000 0.444 23 H N 1.202 120.292 119.070 0.033 0.000 2.353 23 H HA -0.019 4.537 4.556 0.000 0.000 0.300 23 H C 2.430 177.784 175.328 0.044 0.000 1.090 23 H CA 1.600 57.666 56.048 0.031 0.000 1.327 23 H CB -0.035 29.764 29.762 0.062 0.000 1.383 23 H HN 0.372 nan 8.280 nan 0.000 0.508 24 Q N -0.557 119.341 119.800 0.164 0.000 2.096 24 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 24 Q C 2.281 178.295 176.000 0.023 0.000 0.982 24 Q CA 1.498 57.360 55.803 0.100 0.000 0.850 24 Q CB -0.146 28.652 28.738 0.100 0.000 0.901 24 Q HN 0.406 nan 8.270 nan 0.000 0.422 25 L N 0.568 121.801 121.223 0.018 0.000 2.027 25 L HA -0.083 4.257 4.340 0.000 0.000 0.206 25 L C 2.160 179.011 176.870 -0.032 0.000 1.074 25 L CA 2.061 56.901 54.840 0.000 0.000 0.745 25 L CB -0.851 41.213 42.059 0.008 0.000 0.898 25 L HN 0.119 nan 8.230 nan 0.000 0.433 26 A N -1.710 121.068 122.820 -0.069 0.000 1.883 26 A HA -0.261 4.059 4.320 0.000 0.000 0.217 26 A C 2.460 179.965 177.584 -0.131 0.000 1.186 26 A CA 2.373 54.346 52.037 -0.107 0.000 0.624 26 A CB -1.366 17.545 19.000 -0.148 0.000 0.822 26 A HN 0.510 nan 8.150 nan 0.000 0.444 27 T N -1.456 112.980 114.554 -0.196 0.000 2.995 27 T HA -0.069 4.281 4.350 0.000 0.000 0.269 27 T C 1.862 176.530 174.700 -0.053 0.000 1.091 27 T CA 2.042 64.055 62.100 -0.144 0.000 1.128 27 T CB -0.472 68.303 68.868 -0.155 0.000 0.891 27 T HN 0.515 nan 8.240 nan 0.000 0.492 28 T N 1.147 115.683 114.554 -0.031 0.000 2.737 28 T HA -0.037 4.313 4.350 0.000 0.000 0.265 28 T C 1.969 176.675 174.700 0.011 0.000 1.038 28 T CA 1.405 63.503 62.100 -0.002 0.000 1.144 28 T CB -0.431 68.443 68.868 0.010 0.000 0.866 28 T HN 0.225 nan 8.240 nan 0.000 0.434 29 V N 1.505 121.429 119.914 0.016 0.000 2.358 29 V HA -0.025 4.095 4.120 0.000 0.000 0.246 29 V C 2.310 178.447 176.094 0.073 0.000 1.047 29 V CA 1.350 63.689 62.300 0.065 0.000 1.035 29 V CB -0.608 31.241 31.823 0.042 0.000 0.658 29 V HN 0.434 nan 8.190 nan 0.000 0.452 30 L N -0.584 120.648 121.223 0.015 0.000 2.552 30 L HA -0.014 4.326 4.340 0.000 0.000 0.227 30 L C 2.134 179.002 176.870 -0.003 0.000 1.146 30 L CA 0.935 55.781 54.840 0.009 0.000 0.858 30 L CB -0.435 41.608 42.059 -0.027 0.000 0.969 30 L HN 0.281 nan 8.230 nan 0.000 0.451 31 K N -0.425 119.968 120.400 -0.013 0.000 2.393 31 K HA 0.058 4.379 4.320 0.000 0.000 0.193 31 K C 1.133 177.696 176.600 -0.061 0.000 1.026 31 K CA 0.125 56.395 56.287 -0.028 0.000 1.064 31 K CB 0.259 32.745 32.500 -0.023 0.000 0.833 31 K HN 0.272 nan 8.250 nan 0.000 0.521 32 N N -0.495 118.164 118.700 -0.067 0.000 2.482 32 N HA 0.033 4.773 4.740 0.000 0.000 0.179 32 N C -0.225 175.022 175.510 -0.437 0.000 1.039 32 N CA 0.767 53.674 53.050 -0.238 0.000 0.884 32 N CB 0.440 38.792 38.487 -0.225 0.000 1.113 32 N HN 0.029 nan 8.380 nan 0.000 0.440 33 Y N 0.217 120.505 120.300 -0.019 0.000 2.576 33 Y HA 0.275 4.825 4.550 0.000 0.000 0.346 33 Y C 0.155 176.043 175.900 -0.019 0.000 1.018 33 Y CA -1.386 56.704 58.100 -0.016 0.000 1.050 33 Y CB 1.047 39.500 38.460 -0.012 0.000 1.280 33 Y HN -0.160 nan 8.280 nan 0.000 0.474 34 N N 0.737 119.545 118.700 0.179 0.000 2.412 34 N HA 0.086 4.826 4.740 0.000 0.000 0.254 34 N C 0.861 176.418 175.510 0.078 0.000 1.232 34 N CA 0.702 53.804 53.050 0.087 0.000 0.880 34 N CB 1.002 39.532 38.487 0.073 0.000 1.076 34 N HN 0.834 nan 8.380 nan 0.000 0.458 35 A N 3.207 126.048 122.820 0.036 0.000 1.940 35 A HA -0.188 4.132 4.320 0.000 0.000 0.219 35 A C 1.644 179.234 177.584 0.010 0.000 1.176 35 A CA 1.640 53.681 52.037 0.008 0.000 0.631 35 A CB -0.416 18.603 19.000 0.031 0.000 0.814 35 A HN 0.858 nan 8.150 nan 0.000 0.446 36 D N 0.074 120.502 120.400 0.046 0.000 2.144 36 D HA -0.100 4.540 4.640 0.000 0.000 0.200 36 D C 1.232 177.685 176.300 0.256 0.000 0.978 36 D CA 1.192 55.250 54.000 0.097 0.000 0.833 36 D CB -0.313 40.442 40.800 -0.074 0.000 0.961 36 D HN 0.382 nan 8.370 nan 0.000 0.470 37 D N 0.358 120.839 120.400 0.135 0.000 2.144 37 D HA -0.047 4.593 4.640 0.000 0.000 0.200 37 D C 1.985 178.282 176.300 -0.004 0.000 0.978 37 D CA 0.957 55.008 54.000 0.085 0.000 0.833 37 D CB -0.107 40.729 40.800 0.060 0.000 0.961 37 D HN 0.117 nan 8.370 nan 0.000 0.470 38 A N 0.355 123.166 122.820 -0.015 0.000 1.929 38 A HA -0.016 4.304 4.320 0.000 0.000 0.216 38 A C 2.146 179.688 177.584 -0.071 0.000 1.176 38 A CA 0.709 52.697 52.037 -0.082 0.000 0.628 38 A CB -0.427 18.554 19.000 -0.031 0.000 0.816 38 A HN 0.208 nan 8.150 nan 0.000 0.444 39 L N -0.501 120.698 121.223 -0.040 0.000 2.607 39 L HA 0.262 4.602 4.340 0.000 0.000 0.228 39 L C 0.542 177.420 176.870 0.012 0.000 1.123 39 L CA -0.428 54.368 54.840 -0.073 0.000 0.890 39 L CB -0.194 41.679 42.059 -0.309 0.000 1.103 39 L HN 0.359 nan 8.230 nan 0.000 0.468 40 L N 1.345 122.601 121.223 0.055 0.000 2.559 40 L HA -0.048 4.292 4.340 0.000 0.000 0.274 40 L C 0.550 177.294 176.870 -0.210 0.000 1.205 40 L CA 0.686 55.388 54.840 -0.230 0.000 0.907 40 L CB 0.145 42.104 42.059 -0.166 0.000 1.153 40 L HN 0.194 nan 8.230 nan 0.000 0.490 41 N N 3.971 122.512 118.700 -0.266 0.000 2.500 41 N HA 0.114 4.854 4.740 0.000 0.000 0.236 41 N C 0.526 175.938 175.510 -0.164 0.000 1.022 41 N CA -0.485 52.466 53.050 -0.165 0.000 0.935 41 N CB 0.552 38.966 38.487 -0.123 0.000 1.147 41 N HN 0.692 nan 8.380 nan 0.000 0.512 42 K N 0.973 121.295 120.400 -0.131 0.000 2.280 42 K HA -0.081 4.239 4.320 0.000 0.000 0.202 42 K C 1.353 177.897 176.600 -0.094 0.000 1.047 42 K CA 1.231 57.449 56.287 -0.114 0.000 0.942 42 K CB 0.211 32.654 32.500 -0.094 0.000 0.739 42 K HN 0.533 nan 8.250 nan 0.000 0.457 43 T N 0.590 115.095 114.554 -0.081 0.000 2.777 43 T HA -0.135 4.215 4.350 0.000 0.000 0.266 43 T C 1.801 176.460 174.700 -0.069 0.000 1.040 43 T CA 1.334 63.395 62.100 -0.064 0.000 1.141 43 T CB -0.090 68.747 68.868 -0.051 0.000 0.868 43 T HN 0.188 nan 8.240 nan 0.000 0.444 44 R N 1.026 121.478 120.500 -0.081 0.000 2.073 44 R HA 0.101 4.441 4.340 0.000 0.000 0.229 44 R C 2.208 178.449 176.300 -0.098 0.000 1.120 44 R CA 0.924 56.976 56.100 -0.080 0.000 0.967 44 R CB -0.985 29.264 30.300 -0.086 0.000 0.862 44 R HN 0.307 nan 8.270 nan 0.000 0.436 45 L N 0.869 122.016 121.223 -0.128 0.000 2.042 45 L HA -0.149 4.191 4.340 0.000 0.000 0.210 45 L C 2.223 179.035 176.870 -0.097 0.000 1.076 45 L CA 2.157 56.918 54.840 -0.132 0.000 0.749 45 L CB -0.840 41.128 42.059 -0.152 0.000 0.893 45 L HN 0.348 nan 8.230 nan 0.000 0.432 46 Q N -0.041 119.708 119.800 -0.086 0.000 2.135 46 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 46 Q C 2.075 178.032 176.000 -0.072 0.000 0.981 46 Q CA 2.092 57.851 55.803 -0.074 0.000 0.856 46 Q CB -0.095 28.604 28.738 -0.065 0.000 0.902 46 Q HN 0.589 nan 8.270 nan 0.000 0.425 47 K N -0.982 119.377 120.400 -0.069 0.000 2.166 47 K HA 0.015 4.335 4.320 0.000 0.000 0.201 47 K C 2.004 178.561 176.600 -0.072 0.000 1.052 47 K CA 0.806 57.054 56.287 -0.066 0.000 0.969 47 K CB 0.189 32.657 32.500 -0.054 0.000 0.761 47 K HN 0.170 nan 8.250 nan 0.000 0.459 48 Q N 0.795 120.555 119.800 -0.066 0.000 2.389 48 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 48 Q C 0.209 176.174 176.000 -0.058 0.000 0.944 48 Q CA 0.766 56.537 55.803 -0.054 0.000 0.908 48 Q CB 0.019 28.735 28.738 -0.037 0.000 1.002 48 Q HN 0.158 nan 8.270 nan 0.000 0.493 49 D N 1.934 122.292 120.400 -0.071 0.000 2.713 49 D HA 0.011 4.651 4.640 0.000 0.000 0.229 49 D C -0.783 175.462 176.300 -0.092 0.000 1.136 49 D CA -0.029 53.931 54.000 -0.066 0.000 1.010 49 D CB -0.499 40.259 40.800 -0.070 0.000 1.084 49 D HN -0.089 nan 8.370 nan 0.000 0.495 50 N N 1.690 120.313 118.700 -0.129 0.000 2.444 50 N HA 0.150 4.890 4.740 0.000 0.000 0.262 50 N C -0.040 175.265 175.510 -0.342 0.000 0.974 50 N CA -0.428 52.486 53.050 -0.228 0.000 0.933 50 N CB 0.697 39.017 38.487 -0.278 0.000 1.137 50 N HN 0.062 nan 8.380 nan 0.000 0.498 51 R N 2.395 122.719 120.500 -0.294 0.000 2.586 51 R HA 0.242 4.582 4.340 0.000 0.000 0.306 51 R C -0.311 175.714 176.300 -0.459 0.000 1.079 51 R CA -0.274 55.667 56.100 -0.265 0.000 1.083 51 R CB -0.267 30.049 30.300 0.027 0.000 1.306 51 R HN 0.232 nan 8.270 nan 0.000 0.567 52 V N 2.073 121.552 119.914 -0.724 0.000 2.407 52 V HA 0.372 4.492 4.120 0.000 0.000 0.278 52 V C -0.472 175.093 176.094 -0.883 0.000 1.037 52 V CA -0.275 61.694 62.300 -0.552 0.000 0.900 52 V CB 0.789 32.349 31.823 -0.438 0.000 0.983 52 V HN 0.036 nan 8.190 nan 0.000 0.459 53 F N 3.767 123.707 119.950 -0.016 0.000 2.536 53 F HA 0.385 4.912 4.527 0.000 0.000 0.322 53 F C 0.763 176.665 175.800 0.170 0.000 1.144 53 F CA -1.041 57.022 58.000 0.104 0.000 0.924 53 F CB 1.660 40.684 39.000 0.040 0.000 1.181 53 F HN 0.572 nan 8.300 nan 0.000 0.438 54 N N -0.536 118.424 118.700 0.433 0.000 2.398 54 N HA 0.019 4.759 4.740 0.000 0.000 0.188 54 N C -0.293 175.266 175.510 0.082 0.000 1.122 54 N CA 0.161 53.310 53.050 0.166 0.000 0.866 54 N CB 0.103 38.589 38.487 -0.002 0.000 0.970 54 N HN 0.370 nan 8.380 nan 0.000 0.462 55 T N 0.887 115.508 114.554 0.112 0.000 3.077 55 T HA 0.438 4.788 4.350 0.000 0.000 0.359 55 T C -0.636 174.099 174.700 0.059 0.000 1.108 55 T CA -0.736 61.395 62.100 0.052 0.000 1.170 55 T CB 0.836 69.709 68.868 0.009 0.000 1.045 55 T HN 0.158 nan 8.240 nan 0.000 0.505 56 V N 0.552 120.498 119.914 0.054 0.000 3.001 56 V HA 0.936 5.056 4.120 0.000 0.000 0.314 56 V C 0.287 176.393 176.094 0.021 0.000 1.099 56 V CA -1.270 61.049 62.300 0.031 0.000 0.989 56 V CB 1.580 33.436 31.823 0.054 0.000 1.040 56 V HN 0.554 nan 8.190 nan 0.000 0.434 57 V N 0.869 120.788 119.914 0.009 0.000 2.953 57 V HA 0.724 4.844 4.120 0.000 0.000 0.304 57 V C 0.757 176.865 176.094 0.023 0.000 1.073 57 V CA 0.423 62.731 62.300 0.014 0.000 1.064 57 V CB 0.828 32.657 31.823 0.011 0.000 1.047 57 V HN 1.527 nan 8.190 nan 0.000 0.478 72 R N -0.526 119.953 120.500 -0.035 0.000 1.933 72 R HA -0.144 4.196 4.340 0.000 0.000 0.367 72 R C 1.113 177.451 176.300 0.063 0.000 1.206 72 R CA 0.399 56.527 56.100 0.046 0.000 1.060 72 R CB -2.513 27.762 30.300 -0.042 0.000 3.102 72 R HN 0.370 nan 8.270 nan 0.000 0.490 73 C N 2.370 121.754 119.300 0.140 0.000 2.401 73 C HA -0.165 4.295 4.460 0.000 0.000 0.276 73 C C 2.683 177.767 174.990 0.156 0.000 1.233 73 C CA 1.264 60.336 59.018 0.091 0.000 1.753 73 C CB -0.706 27.047 27.740 0.022 0.000 2.029 73 C HN 0.909 nan 8.230 nan 0.000 0.478 74 W N 0.836 122.166 121.300 0.051 0.000 2.402 74 W HA 0.017 4.678 4.660 0.000 0.000 0.286 74 W C 1.703 178.307 176.519 0.143 0.000 1.221 74 W CA 0.678 58.087 57.345 0.107 0.000 1.257 74 W CB -1.456 28.113 29.460 0.182 0.000 1.120 74 W HN 0.284 nan 8.180 nan 0.000 0.551 75 L N -0.008 120.867 121.223 -0.581 0.000 2.109 75 L HA -0.121 4.219 4.340 0.000 0.000 0.207 75 L C 2.763 179.506 176.870 -0.212 0.000 1.086 75 L CA 1.616 56.120 54.840 -0.561 0.000 0.760 75 L CB -1.169 40.555 42.059 -0.559 0.000 0.910 75 L HN -0.121 nan 8.230 nan 0.000 0.437 76 F N 1.319 121.149 119.950 -0.200 0.000 2.102 76 F HA -0.213 4.314 4.527 0.000 0.000 0.298 76 F C 2.431 178.176 175.800 -0.091 0.000 1.105 76 F CA 1.413 59.336 58.000 -0.128 0.000 1.239 76 F CB -0.304 38.625 39.000 -0.119 0.000 0.991 76 F HN -0.033 nan 8.300 nan 0.000 0.474 77 A N 0.625 123.376 122.820 -0.115 0.000 1.902 77 A HA -0.007 4.313 4.320 0.000 0.000 0.217 77 A C 2.386 179.973 177.584 0.005 0.000 1.181 77 A CA 1.727 53.657 52.037 -0.178 0.000 0.623 77 A CB -1.588 17.323 19.000 -0.147 0.000 0.818 77 A HN 0.564 nan 8.150 nan 0.000 0.443 78 A N -0.543 122.296 122.820 0.031 0.000 1.968 78 A HA -0.015 4.305 4.320 0.000 0.000 0.217 78 A C 2.286 179.597 177.584 -0.456 0.000 1.169 78 A CA 2.201 54.060 52.037 -0.297 0.000 0.638 78 A CB -0.947 17.311 19.000 -1.237 0.000 0.812 78 A HN 0.751 nan 8.150 nan 0.000 0.446 79 T N -3.551 110.787 114.554 -0.359 0.000 3.044 79 T HA 0.025 4.375 4.350 0.000 0.000 0.250 79 T C 1.449 176.070 174.700 -0.133 0.000 1.081 79 T CA 0.834 62.844 62.100 -0.150 0.000 1.040 79 T CB -0.371 68.469 68.868 -0.045 0.000 0.962 79 T HN 0.345 nan 8.240 nan 0.000 0.506 80 N N 1.668 120.185 118.700 -0.306 0.000 2.149 80 N HA -0.169 4.572 4.740 0.000 0.000 0.188 80 N C 1.973 177.421 175.510 -0.102 0.000 1.019 80 N CA 1.482 54.353 53.050 -0.298 0.000 0.857 80 N CB -0.341 37.796 38.487 -0.583 0.000 0.997 80 N HN 0.420 nan 8.380 nan 0.000 0.426 81 Q N 0.079 119.844 119.800 -0.058 0.000 2.167 81 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 81 Q C 1.755 177.781 176.000 0.043 0.000 0.970 81 Q CA 1.225 57.030 55.803 0.004 0.000 0.855 81 Q CB -0.140 28.613 28.738 0.024 0.000 0.911 81 Q HN 0.493 nan 8.270 nan 0.000 0.438 82 L N -0.298 120.966 121.223 0.068 0.000 2.179 82 L HA -0.024 4.316 4.340 0.000 0.000 0.208 82 L C 2.636 179.590 176.870 0.141 0.000 1.096 82 L CA 1.125 56.028 54.840 0.104 0.000 0.779 82 L CB -0.585 41.568 42.059 0.156 0.000 0.922 82 L HN 0.232 nan 8.230 nan 0.000 0.443 83 R N 1.253 121.847 120.500 0.156 0.000 2.073 83 R HA -0.153 4.187 4.340 0.000 0.000 0.234 83 R C 2.275 178.728 176.300 0.255 0.000 1.134 83 R CA 1.429 57.697 56.100 0.280 0.000 0.952 83 R CB -0.271 30.111 30.300 0.136 0.000 0.850 83 R HN 0.330 nan 8.270 nan 0.000 0.433 84 L N 1.111 122.413 121.223 0.132 0.000 2.083 84 L HA -0.197 4.143 4.340 0.000 0.000 0.209 84 L C 2.136 179.044 176.870 0.064 0.000 1.083 84 L CA 1.207 56.104 54.840 0.096 0.000 0.752 84 L CB -0.633 41.460 42.059 0.056 0.000 0.899 84 L HN 0.253 nan 8.230 nan 0.000 0.433 85 N N -0.174 118.553 118.700 0.045 0.000 2.104 85 N HA -0.155 4.585 4.740 0.000 0.000 0.190 85 N C 1.855 177.346 175.510 -0.032 0.000 1.024 85 N CA 1.266 54.319 53.050 0.005 0.000 0.853 85 N CB -0.550 37.936 38.487 -0.003 0.000 1.008 85 N HN 0.108 nan 8.380 nan 0.000 0.424 86 V N 1.146 121.026 119.914 -0.057 0.000 2.358 86 V HA -0.144 3.976 4.120 0.000 0.000 0.246 86 V C 2.354 178.331 176.094 -0.195 0.000 1.047 86 V CA 0.895 63.065 62.300 -0.216 0.000 1.035 86 V CB -0.569 30.940 31.823 -0.523 0.000 0.658 86 V HN 0.181 nan 8.190 nan 0.000 0.452 87 L N 0.186 121.368 121.223 -0.069 0.000 2.043 87 L HA -0.185 4.155 4.340 0.000 0.000 0.212 87 L C 2.648 179.523 176.870 0.008 0.000 1.075 87 L CA 2.486 57.336 54.840 0.017 0.000 0.752 87 L CB -0.644 41.493 42.059 0.130 0.000 0.891 87 L HN 0.380 nan 8.230 nan 0.000 0.432 88 S N -0.984 114.720 115.700 0.007 0.000 2.335 88 S HA -0.228 4.242 4.470 0.000 0.000 0.217 88 S C 2.029 176.625 174.600 -0.006 0.000 1.032 88 S CA 1.241 59.446 58.200 0.008 0.000 0.985 88 S CB -0.442 62.763 63.200 0.008 0.000 0.896 88 S HN 0.584 nan 8.310 nan 0.000 0.445 89 E N 0.861 121.048 120.200 -0.021 0.000 2.130 89 E HA -0.089 4.261 4.350 0.000 0.000 0.196 89 E C 1.504 178.106 176.600 0.004 0.000 0.998 89 E CA 1.508 57.900 56.400 -0.012 0.000 0.806 89 E CB -0.354 29.338 29.700 -0.013 0.000 0.738 89 E HN 0.647 nan 8.360 nan 0.000 0.459 90 L N -0.131 121.076 121.223 -0.026 0.000 2.667 90 L HA 0.215 4.555 4.340 0.000 0.000 0.232 90 L C 0.353 177.224 176.870 0.001 0.000 1.138 90 L CA 0.038 54.860 54.840 -0.030 0.000 0.921 90 L CB -0.382 41.582 42.059 -0.159 0.000 1.180 90 L HN 0.150 nan 8.230 nan 0.000 0.487 91 N N 1.394 120.101 118.700 0.011 0.000 2.714 91 N HA -0.198 4.542 4.740 0.000 0.000 0.253 91 N C -0.752 174.802 175.510 0.073 0.000 1.024 91 N CA 0.446 53.519 53.050 0.038 0.000 0.726 91 N CB -1.032 37.476 38.487 0.035 0.000 0.908 91 N HN 0.298 nan 8.380 nan 0.000 0.542 92 L N -0.076 121.192 121.223 0.075 0.000 2.360 92 L HA 0.313 4.653 4.340 0.000 0.000 0.271 92 L C 1.734 178.682 176.870 0.130 0.000 1.057 92 L CA -0.769 54.147 54.840 0.127 0.000 0.803 92 L CB 1.216 43.359 42.059 0.140 0.000 1.207 92 L HN 0.192 nan 8.230 nan 0.000 0.445 93 K N 0.791 121.277 120.400 0.144 0.000 2.067 93 K HA 0.075 4.395 4.320 0.000 0.000 0.203 93 K C -0.022 176.665 176.600 0.145 0.000 1.048 93 K CA 0.971 57.333 56.287 0.124 0.000 0.954 93 K CB 0.431 32.998 32.500 0.110 0.000 0.737 93 K HN 0.651 nan 8.250 nan 0.000 0.444 94 E N -1.231 119.080 120.200 0.186 0.000 2.369 94 E HA 0.422 4.772 4.350 0.000 0.000 0.270 94 E C -1.688 175.113 176.600 0.334 0.000 0.909 94 E CA -0.871 55.653 56.400 0.206 0.000 0.775 94 E CB 2.283 32.076 29.700 0.155 0.000 1.270 94 E HN 0.036 nan 8.360 nan 0.000 0.445 95 F N 0.605 120.623 119.950 0.113 0.000 2.704 95 F HA 0.290 4.817 4.527 0.000 0.000 0.312 95 F C -1.879 173.968 175.800 0.079 0.000 1.108 95 F CA -0.289 57.785 58.000 0.122 0.000 1.005 95 F CB 1.454 40.535 39.000 0.136 0.000 1.277 95 F HN 0.426 nan 8.300 nan 0.000 0.445 96 E N 5.172 124.753 120.200 -1.033 0.000 2.314 96 E HA 0.531 4.881 4.350 0.000 0.000 0.272 96 E C -1.411 174.485 176.600 -1.173 0.000 0.884 96 E CA -0.961 54.965 56.400 -0.789 0.000 0.753 96 E CB 2.985 32.476 29.700 -0.348 0.000 1.213 96 E HN 0.553 nan 8.360 nan 0.000 0.432 97 L N 1.128 121.970 121.223 -0.634 0.000 2.421 97 L HA 0.261 4.601 4.340 0.000 0.000 0.263 97 L C 0.548 177.282 176.870 -0.227 0.000 1.122 97 L CA -0.341 54.294 54.840 -0.341 0.000 0.804 97 L CB 1.300 43.338 42.059 -0.035 0.000 1.150 97 L HN 0.411 nan 8.230 nan 0.000 0.457 98 S N 0.849 116.450 115.700 -0.165 0.000 2.405 98 S HA 0.088 4.558 4.470 0.000 0.000 0.291 98 S C 0.766 175.422 174.600 0.092 0.000 1.137 98 S CA -0.383 57.795 58.200 -0.037 0.000 1.061 98 S CB 0.555 63.766 63.200 0.017 0.000 1.001 98 S HN 0.647 nan 8.310 nan 0.000 0.507 99 Q N 3.718 123.552 119.800 0.058 0.000 2.172 99 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 99 Q C 2.383 178.489 176.000 0.176 0.000 0.964 99 Q CA 1.288 57.136 55.803 0.075 0.000 0.855 99 Q CB -0.203 28.529 28.738 -0.010 0.000 0.918 99 Q HN 0.944 nan 8.270 nan 0.000 0.444 100 A N 0.308 123.249 122.820 0.202 0.000 1.933 100 A HA -0.236 4.084 4.320 0.000 0.000 0.218 100 A C 1.841 179.782 177.584 0.596 0.000 1.175 100 A CA 1.270 53.510 52.037 0.338 0.000 0.628 100 A CB -0.807 18.256 19.000 0.105 0.000 0.814 100 A HN 0.509 nan 8.150 nan 0.000 0.444 101 Y N 0.566 121.114 120.300 0.413 0.000 2.128 101 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 101 Y C 1.953 177.947 175.900 0.156 0.000 1.154 101 Y CA 2.133 60.324 58.100 0.151 0.000 1.149 101 Y CB -0.280 38.204 38.460 0.040 0.000 0.976 101 Y HN 0.231 nan 8.280 nan 0.000 0.505 102 L N -1.539 119.882 121.223 0.330 0.000 2.156 102 L HA -0.158 4.182 4.340 0.000 0.000 0.208 102 L C 2.270 179.278 176.870 0.230 0.000 1.095 102 L CA 1.067 56.043 54.840 0.227 0.000 0.770 102 L CB -0.721 41.474 42.059 0.227 0.000 0.914 102 L HN 0.256 nan 8.230 nan 0.000 0.439 103 F N 0.520 120.542 119.950 0.121 0.000 2.102 103 F HA -0.276 4.251 4.527 0.000 0.000 0.298 103 F C 2.314 178.206 175.800 0.153 0.000 1.105 103 F CA 1.246 59.332 58.000 0.142 0.000 1.239 103 F CB -0.480 38.618 39.000 0.164 0.000 0.991 103 F HN -0.033 nan 8.300 nan 0.000 0.474 104 F N -0.227 119.726 119.950 0.005 0.000 2.069 104 F HA -0.276 4.251 4.527 0.000 0.000 0.298 104 F C 2.104 177.736 175.800 -0.281 0.000 1.113 104 F CA 1.965 59.859 58.000 -0.177 0.000 1.214 104 F CB -0.936 37.926 39.000 -0.230 0.000 0.978 104 F HN -0.013 nan 8.300 nan 0.000 0.474 105 Y N 0.304 120.555 120.300 -0.081 0.000 2.293 105 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 105 Y C 2.292 178.062 175.900 -0.216 0.000 1.137 105 Y CA 1.457 59.355 58.100 -0.336 0.000 1.202 105 Y CB -1.246 36.654 38.460 -0.933 0.000 0.990 105 Y HN 0.196 nan 8.280 nan 0.000 0.537 106 D N 0.177 120.601 120.400 0.041 0.000 2.104 106 D HA -0.203 4.437 4.640 0.000 0.000 0.194 106 D C 2.185 178.441 176.300 -0.073 0.000 0.994 106 D CA 1.588 55.636 54.000 0.081 0.000 0.830 106 D CB -0.062 40.898 40.800 0.267 0.000 0.959 106 D HN 0.201 nan 8.370 nan 0.000 0.452 107 K N -0.704 119.523 120.400 -0.288 0.000 2.057 107 K HA -0.133 4.187 4.320 0.000 0.000 0.207 107 K C 2.127 178.532 176.600 -0.326 0.000 1.049 107 K CA 0.871 56.899 56.287 -0.431 0.000 0.931 107 K CB -0.259 31.745 32.500 -0.826 0.000 0.714 107 K HN 0.152 nan 8.250 nan 0.000 0.440 108 L N 1.719 122.754 121.223 -0.314 0.000 2.017 108 L HA -0.155 4.186 4.340 0.000 0.000 0.208 108 L C 1.961 178.832 176.870 0.001 0.000 1.073 108 L CA 1.863 56.611 54.840 -0.154 0.000 0.745 108 L CB -0.430 41.578 42.059 -0.085 0.000 0.894 108 L HN 0.184 nan 8.230 nan 0.000 0.432 109 E N 0.037 120.263 120.200 0.043 0.000 2.072 109 E HA -0.228 4.122 4.350 0.000 0.000 0.191 109 E C 2.200 178.860 176.600 0.100 0.000 0.985 109 E CA 1.252 57.715 56.400 0.105 0.000 0.801 109 E CB -0.166 29.608 29.700 0.124 0.000 0.750 109 E HN 0.570 nan 8.360 nan 0.000 0.452 110 K N 0.655 121.075 120.400 0.034 0.000 2.097 110 K HA -0.083 4.237 4.320 0.000 0.000 0.206 110 K C 2.168 178.845 176.600 0.128 0.000 1.049 110 K CA 1.122 57.448 56.287 0.064 0.000 0.933 110 K CB -0.127 32.357 32.500 -0.027 0.000 0.717 110 K HN 0.035 nan 8.250 nan 0.000 0.442 111 A N 1.671 124.513 122.820 0.036 0.000 1.902 111 A HA -0.243 4.077 4.320 0.000 0.000 0.217 111 A C 1.933 179.645 177.584 0.212 0.000 1.181 111 A CA 2.020 54.094 52.037 0.062 0.000 0.623 111 A CB -0.703 18.277 19.000 -0.033 0.000 0.818 111 A HN 0.351 nan 8.150 nan 0.000 0.443 112 N N -1.698 117.110 118.700 0.180 0.000 2.120 112 N HA -0.208 4.532 4.740 0.000 0.000 0.188 112 N C 1.587 177.224 175.510 0.211 0.000 1.024 112 N CA 1.799 54.962 53.050 0.189 0.000 0.852 112 N CB -0.449 38.133 38.487 0.158 0.000 1.003 112 N HN 0.498 nan 8.380 nan 0.000 0.424 113 Y N -0.047 120.313 120.300 0.101 0.000 2.181 113 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 113 Y C 2.002 177.962 175.900 0.100 0.000 1.146 113 Y CA 1.658 59.806 58.100 0.080 0.000 1.164 113 Y CB -0.755 37.748 38.460 0.071 0.000 0.982 113 Y HN 0.207 nan 8.280 nan 0.000 0.515 114 F N 0.041 120.053 119.950 0.104 0.000 2.126 114 F HA -0.263 4.264 4.527 0.000 0.000 0.299 114 F C 1.809 177.596 175.800 -0.022 0.000 1.096 114 F CA 1.769 59.783 58.000 0.022 0.000 1.255 114 F CB -0.591 38.433 39.000 0.039 0.000 0.997 114 F HN 0.018 nan 8.300 nan 0.000 0.479 115 L N 0.077 121.300 121.223 0.001 0.000 2.046 115 L HA -0.228 4.112 4.340 0.000 0.000 0.208 115 L C 2.158 178.895 176.870 -0.221 0.000 1.077 115 L CA 1.948 56.717 54.840 -0.117 0.000 0.747 115 L CB -0.951 41.142 42.059 0.055 0.000 0.896 115 L HN 0.176 nan 8.230 nan 0.000 0.432 116 D N -0.898 119.386 120.400 -0.193 0.000 2.144 116 D HA -0.183 4.457 4.640 0.000 0.000 0.200 116 D C 2.326 178.440 176.300 -0.310 0.000 0.978 116 D CA 0.795 54.656 54.000 -0.230 0.000 0.833 116 D CB 0.208 40.865 40.800 -0.237 0.000 0.961 116 D HN 0.186 nan 8.370 nan 0.000 0.470 117 Q N -0.166 119.390 119.800 -0.407 0.000 2.167 117 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 117 Q C 2.161 177.973 176.000 -0.314 0.000 0.970 117 Q CA 0.591 56.181 55.803 -0.355 0.000 0.855 117 Q CB 0.038 28.590 28.738 -0.310 0.000 0.911 117 Q HN 0.461 nan 8.270 nan 0.000 0.438 118 I N 0.072 120.376 120.570 -0.442 0.000 2.286 118 I HA -0.173 3.997 4.170 0.000 0.000 0.245 118 I C 2.376 178.363 176.117 -0.216 0.000 1.104 118 I CA 0.777 61.852 61.300 -0.374 0.000 1.397 118 I CB -0.980 36.708 38.000 -0.520 0.000 1.072 118 I HN -0.033 nan 8.210 nan 0.000 0.417 119 V N 1.320 121.115 119.914 -0.200 0.000 2.358 119 V HA -0.209 3.911 4.120 0.000 0.000 0.246 119 V C 2.589 178.615 176.094 -0.113 0.000 1.047 119 V CA 1.967 64.188 62.300 -0.131 0.000 1.035 119 V CB -0.817 30.938 31.823 -0.114 0.000 0.658 119 V HN 0.555 nan 8.190 nan 0.000 0.452 120 S N 0.523 116.144 115.700 -0.132 0.000 2.515 120 S HA -0.077 4.393 4.470 0.000 0.000 0.231 120 S C 1.621 176.171 174.600 -0.083 0.000 0.987 120 S CA 0.986 59.123 58.200 -0.104 0.000 0.936 120 S CB -0.277 62.852 63.200 -0.117 0.000 0.766 120 S HN 0.703 nan 8.310 nan 0.000 0.528 121 S N -0.217 115.430 115.700 -0.088 0.000 2.593 121 S HA 0.637 5.108 4.470 0.000 0.000 0.236 121 S C 1.447 176.020 174.600 -0.045 0.000 0.991 121 S CA 0.004 58.171 58.200 -0.054 0.000 0.963 121 S CB 0.284 63.459 63.200 -0.042 0.000 0.865 121 S HN 0.578 nan 8.310 nan 0.000 0.488 122 A N 2.904 125.691 122.820 -0.055 0.000 2.131 122 A HA -0.120 4.200 4.320 0.000 0.000 0.220 122 A C 1.893 179.462 177.584 -0.025 0.000 1.158 122 A CA 1.508 53.520 52.037 -0.042 0.000 0.665 122 A CB -0.573 18.399 19.000 -0.047 0.000 0.795 122 A HN 0.744 nan 8.150 nan 0.000 0.460 123 D N -0.402 119.985 120.400 -0.023 0.000 2.347 123 D HA -0.065 4.575 4.640 0.000 0.000 0.213 123 D C 0.649 176.945 176.300 -0.006 0.000 0.985 123 D CA 0.311 54.302 54.000 -0.014 0.000 0.879 123 D CB -0.351 40.440 40.800 -0.015 0.000 0.919 123 D HN 0.572 nan 8.370 nan 0.000 0.526 124 Q N 0.653 120.451 119.800 -0.003 0.000 2.227 124 Q HA 0.144 4.484 4.340 0.000 0.000 0.245 124 Q C -0.029 175.976 176.000 0.009 0.000 0.926 124 Q CA -0.711 55.097 55.803 0.008 0.000 0.895 124 Q CB 1.555 30.304 28.738 0.019 0.000 1.230 124 Q HN 0.155 nan 8.270 nan 0.000 0.450 125 D N 1.059 121.466 120.400 0.012 0.000 2.423 125 D HA -0.084 4.556 4.640 0.000 0.000 0.238 125 D C 0.906 177.216 176.300 0.016 0.000 1.142 125 D CA -0.043 53.964 54.000 0.012 0.000 0.884 125 D CB 0.950 41.757 40.800 0.011 0.000 1.199 125 D HN 0.458 nan 8.370 nan 0.000 0.438 126 I N 2.611 123.191 120.570 0.015 0.000 2.264 126 I HA -0.279 3.891 4.170 0.000 0.000 0.248 126 I C 1.171 177.302 176.117 0.024 0.000 1.111 126 I CA 1.718 63.031 61.300 0.021 0.000 1.382 126 I CB -0.442 37.570 38.000 0.020 0.000 1.060 126 I HN 0.432 nan 8.210 nan 0.000 0.418 127 D N -0.392 120.018 120.400 0.017 0.000 2.325 127 D HA 0.063 4.703 4.640 0.000 0.000 0.225 127 D C 0.889 177.197 176.300 0.013 0.000 1.096 127 D CA 0.362 54.370 54.000 0.013 0.000 0.844 127 D CB -0.853 39.950 40.800 0.006 0.000 0.925 127 D HN 0.420 nan 8.370 nan 0.000 0.513 128 S N -0.676 115.038 115.700 0.023 0.000 2.584 128 S HA 0.083 4.553 4.470 0.000 0.000 0.270 128 S C 1.280 175.899 174.600 0.032 0.000 1.346 128 S CA -0.828 57.389 58.200 0.028 0.000 1.018 128 S CB 1.994 65.220 63.200 0.042 0.000 0.899 128 S HN 0.214 nan 8.310 nan 0.000 0.542 129 R N -0.233 120.275 120.500 0.015 0.000 2.083 129 R HA -0.105 4.235 4.340 0.000 0.000 0.237 129 R C 2.156 178.513 176.300 0.095 0.000 1.137 129 R CA 1.546 57.618 56.100 -0.047 0.000 0.951 129 R CB -0.555 29.641 30.300 -0.174 0.000 0.851 129 R HN 0.721 nan 8.270 nan 0.000 0.434 130 L N 0.349 121.713 121.223 0.235 0.000 2.027 130 L HA -0.097 4.243 4.340 0.000 0.000 0.206 130 L C 2.050 179.072 176.870 0.253 0.000 1.074 130 L CA 1.500 56.552 54.840 0.355 0.000 0.745 130 L CB -0.358 41.860 42.059 0.264 0.000 0.898 130 L HN -0.003 nan 8.230 nan 0.000 0.433 131 V N -0.309 119.693 119.914 0.147 0.000 2.358 131 V HA -0.251 3.869 4.120 0.000 0.000 0.246 131 V C 2.678 178.846 176.094 0.124 0.000 1.047 131 V CA 1.586 63.950 62.300 0.106 0.000 1.035 131 V CB -0.733 31.124 31.823 0.057 0.000 0.658 131 V HN 0.512 nan 8.190 nan 0.000 0.452 132 Q N -0.969 118.896 119.800 0.109 0.000 2.124 132 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 132 Q C 2.111 178.182 176.000 0.118 0.000 0.977 132 Q CA 1.928 57.785 55.803 0.089 0.000 0.850 132 Q CB -0.488 28.280 28.738 0.050 0.000 0.901 132 Q HN 0.790 nan 8.270 nan 0.000 0.429 133 Y N 1.154 121.502 120.300 0.079 0.000 2.200 133 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 133 Y C 2.100 178.093 175.900 0.156 0.000 1.137 133 Y CA 1.137 59.309 58.100 0.121 0.000 1.163 133 Y CB -0.316 38.287 38.460 0.239 0.000 0.988 133 Y HN -0.001 nan 8.280 nan 0.000 0.518 134 L N -0.461 120.887 121.223 0.209 0.000 2.079 134 L HA -0.262 4.078 4.340 0.000 0.000 0.210 134 L C 2.229 179.240 176.870 0.234 0.000 1.081 134 L CA 1.310 56.272 54.840 0.205 0.000 0.752 134 L CB -0.581 41.599 42.059 0.202 0.000 0.896 134 L HN 0.280 nan 8.230 nan 0.000 0.433 135 L N -0.934 120.400 121.223 0.184 0.000 2.478 135 L HA -0.052 4.289 4.340 0.000 0.000 0.223 135 L C 2.706 179.552 176.870 -0.040 0.000 1.140 135 L CA 0.396 55.317 54.840 0.135 0.000 0.842 135 L CB -0.582 41.550 42.059 0.120 0.000 0.953 135 L HN 0.197 nan 8.230 nan 0.000 0.452 136 A N 0.461 123.218 122.820 -0.105 0.000 1.873 136 A HA 0.152 4.472 4.320 0.000 0.000 0.215 136 A C 1.442 178.921 177.584 -0.176 0.000 1.186 136 A CA 1.552 53.499 52.037 -0.150 0.000 0.616 136 A CB -0.212 18.665 19.000 -0.206 0.000 0.823 136 A HN 0.339 nan 8.150 nan 0.000 0.442 137 A N -1.350 121.337 122.820 -0.223 0.000 3.399 137 A HA 0.522 4.842 4.320 0.000 0.000 0.262 137 A C -1.557 175.904 177.584 -0.206 0.000 1.145 137 A CA -0.162 51.755 52.037 -0.201 0.000 0.916 137 A CB 0.214 19.119 19.000 -0.160 0.000 1.360 137 A HN 0.212 nan 8.150 nan 0.000 0.628 138 P HA -0.086 nan 4.420 nan 0.000 0.222 138 P C 0.849 178.017 177.300 -0.219 0.000 1.147 138 P CA 1.895 64.847 63.100 -0.246 0.000 0.790 138 P CB 0.009 31.321 31.700 -0.646 0.000 0.780 139 T N -3.441 110.956 114.554 -0.262 0.000 3.355 139 T HA 0.239 4.589 4.350 0.000 0.000 0.276 139 T C 0.300 174.871 174.700 -0.215 0.000 1.003 139 T CA -0.598 61.344 62.100 -0.264 0.000 0.943 139 T CB -0.026 68.613 68.868 -0.381 0.000 1.158 139 T HN -0.176 nan 8.240 nan 0.000 0.513 140 E N 1.654 121.771 120.200 -0.138 0.000 2.392 140 E HA 0.172 4.522 4.350 0.000 0.000 0.256 140 E C 0.284 176.887 176.600 0.004 0.000 1.145 140 E CA -0.437 55.922 56.400 -0.068 0.000 0.929 140 E CB 0.624 30.292 29.700 -0.053 0.000 0.998 140 E HN 0.262 nan 8.360 nan 0.000 0.442 141 D N 0.134 120.602 120.400 0.113 0.000 2.363 141 D HA 0.063 4.703 4.640 0.000 0.000 0.220 141 D C 0.796 177.302 176.300 0.342 0.000 0.994 141 D CA 0.295 54.484 54.000 0.315 0.000 0.890 141 D CB -0.082 40.952 40.800 0.391 0.000 0.906 141 D HN 0.388 nan 8.370 nan 0.000 0.530 142 G N -0.743 108.089 108.800 0.054 0.000 2.599 142 G HA2 0.528 4.488 3.960 0.000 0.000 0.264 142 G HA3 0.528 4.488 3.960 0.000 0.000 0.264 142 G C 0.357 174.738 174.900 -0.865 0.000 1.200 142 G CA 0.063 45.005 45.100 -0.264 0.000 0.896 142 G HN 0.251 nan 8.290 nan 0.000 0.536 143 G N -1.623 106.211 108.800 -1.610 0.000 2.753 143 G HA2 0.594 4.554 3.960 0.000 0.000 0.303 143 G HA3 0.594 4.554 3.960 0.000 0.000 0.303 143 G C -1.539 172.849 174.900 -0.854 0.000 1.242 143 G CA -0.218 43.772 45.100 -1.850 0.000 0.810 143 G HN 0.688 nan 8.290 nan 0.000 0.515 144 Q N -2.139 117.385 119.800 -0.461 0.000 2.630 144 Q HA 0.286 4.626 4.340 0.000 0.000 0.295 144 Q C -0.205 175.944 176.000 0.247 0.000 0.944 144 Q CA -0.773 55.069 55.803 0.066 0.000 0.766 144 Q CB 1.790 30.541 28.738 0.022 0.000 1.471 144 Q HN 0.580 nan 8.270 nan 0.000 0.416 145 Y N 1.058 121.422 120.300 0.106 0.000 2.242 145 Y HA -0.239 4.311 4.550 0.000 0.000 0.291 145 Y C 2.175 178.157 175.900 0.137 0.000 1.137 145 Y CA 2.696 60.785 58.100 -0.019 0.000 1.181 145 Y CB 0.276 38.502 38.460 -0.389 0.000 0.989 145 Y HN 0.691 nan 8.280 nan 0.000 0.527 146 S N -0.088 115.686 115.700 0.125 0.000 2.356 146 S HA -0.250 4.220 4.470 0.000 0.000 0.223 146 S C 1.925 176.540 174.600 0.026 0.000 1.032 146 S CA 1.632 59.862 58.200 0.050 0.000 1.005 146 S CB -0.647 62.552 63.200 -0.001 0.000 0.867 146 S HN 0.416 nan 8.310 nan 0.000 0.449 147 M N 0.816 120.449 119.600 0.054 0.000 2.159 147 M HA 0.063 4.543 4.480 0.000 0.000 0.263 147 M C 2.100 178.550 176.300 0.251 0.000 1.063 147 M CA 1.338 56.692 55.300 0.089 0.000 1.110 147 M CB -1.814 30.794 32.600 0.013 0.000 1.374 147 M HN 0.455 nan 8.290 nan 0.000 0.411 148 F N 1.898 121.965 119.950 0.195 0.000 2.113 148 F HA -0.094 4.433 4.527 0.000 0.000 0.297 148 F C 2.038 177.791 175.800 -0.079 0.000 1.103 148 F CA 1.394 59.451 58.000 0.096 0.000 1.248 148 F CB -0.450 38.466 39.000 -0.140 0.000 0.999 148 F HN -0.014 nan 8.300 nan 0.000 0.475 149 L N 0.359 121.400 121.223 -0.303 0.000 2.083 149 L HA -0.240 4.100 4.340 0.000 0.000 0.209 149 L C 2.240 178.977 176.870 -0.220 0.000 1.083 149 L CA 1.130 55.753 54.840 -0.361 0.000 0.752 149 L CB -0.957 41.014 42.059 -0.146 0.000 0.899 149 L HN 0.189 nan 8.230 nan 0.000 0.433 150 N N 0.357 118.993 118.700 -0.108 0.000 2.104 150 N HA -0.171 4.569 4.740 0.000 0.000 0.190 150 N C 1.920 177.401 175.510 -0.049 0.000 1.024 150 N CA 1.340 54.351 53.050 -0.065 0.000 0.853 150 N CB -0.334 38.134 38.487 -0.032 0.000 1.008 150 N HN 0.306 nan 8.380 nan 0.000 0.424 151 L N 0.033 121.247 121.223 -0.016 0.000 2.072 151 L HA -0.055 4.285 4.340 0.000 0.000 0.205 151 L C 2.169 179.063 176.870 0.039 0.000 1.079 151 L CA 0.609 55.511 54.840 0.104 0.000 0.752 151 L CB -0.375 41.775 42.059 0.153 0.000 0.906 151 L HN -0.042 nan 8.230 nan 0.000 0.436 152 V N -0.162 119.630 119.914 -0.203 0.000 2.515 152 V HA -0.242 3.878 4.120 0.000 0.000 0.250 152 V C 2.409 178.444 176.094 -0.099 0.000 1.058 152 V CA 1.540 63.732 62.300 -0.179 0.000 1.064 152 V CB -0.559 30.994 31.823 -0.449 0.000 0.675 152 V HN 0.401 nan 8.190 nan 0.000 0.461 153 K N 0.121 120.441 120.400 -0.134 0.000 2.148 153 K HA -0.192 4.128 4.320 0.000 0.000 0.204 153 K C 2.228 178.749 176.600 -0.133 0.000 1.050 153 K CA 1.375 57.597 56.287 -0.108 0.000 0.942 153 K CB -0.071 32.367 32.500 -0.104 0.000 0.724 153 K HN 0.398 nan 8.250 nan 0.000 0.446 154 K N -0.348 119.934 120.400 -0.197 0.000 2.166 154 K HA -0.044 4.276 4.320 0.000 0.000 0.201 154 K C 1.146 177.434 176.600 -0.520 0.000 1.052 154 K CA 0.871 56.905 56.287 -0.422 0.000 0.969 154 K CB 0.241 32.345 32.500 -0.660 0.000 0.761 154 K HN 0.044 nan 8.250 nan 0.000 0.459 155 Y N -0.269 119.968 120.300 -0.106 0.000 2.462 155 Y HA 0.297 4.847 4.550 0.000 0.000 0.253 155 Y C 1.088 177.111 175.900 0.204 0.000 1.095 155 Y CA 0.236 58.305 58.100 -0.052 0.000 1.283 155 Y CB 0.952 39.255 38.460 -0.262 0.000 1.138 155 Y HN 0.300 nan 8.280 nan 0.000 0.522 156 G N 1.030 109.993 108.800 0.273 0.000 2.593 156 G HA2 -0.237 3.724 3.960 0.000 0.000 0.237 156 G HA3 -0.237 3.724 3.960 0.000 0.000 0.237 156 G C -1.044 174.047 174.900 0.319 0.000 1.312 156 G CA -0.306 44.945 45.100 0.251 0.000 0.896 156 G HN 0.142 nan 8.290 nan 0.000 0.574 157 L N 0.086 121.441 121.223 0.220 0.000 2.424 157 L HA 0.839 5.179 4.340 0.000 0.000 0.258 157 L C 0.266 177.076 176.870 -0.100 0.000 0.995 157 L CA -1.062 53.838 54.840 0.100 0.000 0.821 157 L CB 2.250 44.463 42.059 0.256 0.000 1.383 157 L HN 1.006 nan 8.230 nan 0.000 0.410 158 I N -1.523 118.766 120.570 -0.468 0.000 2.969 158 I HA 0.676 4.846 4.170 0.000 0.000 0.307 158 I C -2.811 172.870 176.117 -0.726 0.000 1.149 158 I CA -2.685 58.127 61.300 -0.813 0.000 1.008 158 I CB 2.422 39.781 38.000 -1.068 0.000 1.232 158 I HN 0.223 nan 8.210 nan 0.000 0.435 159 P HA 0.081 nan 4.420 nan 0.000 0.268 159 P C 0.111 177.046 177.300 -0.608 0.000 1.205 159 P CA -0.164 62.422 63.100 -0.857 0.000 0.771 159 P CB 0.739 31.535 31.700 -1.508 0.000 0.858 160 K N 2.628 122.736 120.400 -0.487 0.000 2.211 160 K HA -0.213 4.107 4.320 0.000 0.000 0.204 160 K C 0.826 177.301 176.600 -0.208 0.000 1.047 160 K CA 1.522 57.639 56.287 -0.284 0.000 0.935 160 K CB -0.224 32.120 32.500 -0.261 0.000 0.728 160 K HN 0.357 nan 8.250 nan 0.000 0.452 161 D N 0.824 121.101 120.400 -0.205 0.000 2.228 161 D HA -0.171 4.469 4.640 0.000 0.000 0.203 161 D C 1.577 177.836 176.300 -0.067 0.000 0.988 161 D CA 1.015 54.987 54.000 -0.046 0.000 0.864 161 D CB 0.076 40.987 40.800 0.184 0.000 0.928 161 D HN 0.332 nan 8.370 nan 0.000 0.469 162 L N -1.798 119.309 121.223 -0.194 0.000 2.529 162 L HA 0.070 4.410 4.340 0.000 0.000 0.223 162 L C -0.096 176.777 176.870 0.005 0.000 1.113 162 L CA 0.056 54.809 54.840 -0.145 0.000 0.861 162 L CB 0.361 42.203 42.059 -0.362 0.000 1.012 162 L HN -0.035 nan 8.230 nan 0.000 0.461 163 Y N 0.287 120.480 120.300 -0.179 0.000 2.299 163 Y HA 0.467 5.017 4.550 0.000 0.000 0.327 163 Y C 0.079 175.925 175.900 -0.090 0.000 1.187 163 Y CA -0.940 57.093 58.100 -0.111 0.000 1.378 163 Y CB 0.293 38.703 38.460 -0.083 0.000 1.205 163 Y HN -0.071 nan 8.280 nan 0.000 0.441 164 G N 1.575 110.230 108.800 -0.242 0.000 2.583 164 G HA2 0.212 4.172 3.960 0.000 0.000 0.280 164 G HA3 0.212 4.172 3.960 0.000 0.000 0.280 164 G C -0.381 174.361 174.900 -0.263 0.000 1.376 164 G CA -0.546 44.432 45.100 -0.204 0.000 1.043 164 G HN 0.467 nan 8.290 nan 0.000 0.538 165 D N 0.572 120.871 120.400 -0.168 0.000 2.706 165 D HA 0.135 4.775 4.640 0.000 0.000 0.236 165 D C 2.100 178.321 176.300 -0.131 0.000 1.231 165 D CA -0.070 53.841 54.000 -0.148 0.000 0.828 165 D CB 0.563 41.294 40.800 -0.115 0.000 1.015 165 D HN 0.150 nan 8.370 nan 0.000 0.484 166 L N 0.310 121.441 121.223 -0.153 0.000 2.017 166 L HA -0.048 4.292 4.340 0.000 0.000 0.208 166 L C -0.979 175.841 176.870 -0.082 0.000 1.073 166 L CA 0.922 55.694 54.840 -0.112 0.000 0.745 166 L CB -1.643 40.342 42.059 -0.124 0.000 0.894 166 L HN 0.026 nan 8.230 nan 0.000 0.432 167 P HA -0.093 nan 4.420 nan 0.000 0.269 167 P C 0.136 177.434 177.300 -0.003 0.000 1.209 167 P CA 0.162 63.234 63.100 -0.047 0.000 0.776 167 P CB 0.322 31.972 31.700 -0.083 0.000 0.876 168 Y N 2.292 122.561 120.300 -0.051 0.000 2.102 168 Y HA -0.306 4.244 4.550 0.000 0.000 0.280 168 Y C 2.080 177.992 175.900 0.020 0.000 1.178 168 Y CA 2.441 60.532 58.100 -0.015 0.000 1.146 168 Y CB -0.739 37.718 38.460 -0.004 0.000 0.968 168 Y HN 0.272 nan 8.280 nan 0.000 0.504 169 S N -0.698 115.009 115.700 0.011 0.000 2.474 169 S HA -0.163 4.307 4.470 0.000 0.000 0.235 169 S C 1.942 176.605 174.600 0.105 0.000 0.997 169 S CA 1.306 59.521 58.200 0.024 0.000 0.949 169 S CB -0.799 62.425 63.200 0.039 0.000 0.766 169 S HN 0.800 nan 8.310 nan 0.000 0.517 170 T N 0.220 114.792 114.554 0.030 0.000 2.951 170 T HA -0.077 4.274 4.350 0.000 0.000 0.268 170 T C 1.722 176.321 174.700 -0.168 0.000 1.073 170 T CA 1.578 63.682 62.100 0.006 0.000 1.134 170 T CB -0.574 68.273 68.868 -0.035 0.000 0.884 170 T HN 0.514 nan 8.240 nan 0.000 0.479 171 T N -1.809 112.630 114.554 -0.193 0.000 3.010 171 T HA 0.666 5.016 4.350 0.000 0.000 0.257 171 T C 0.618 175.175 174.700 -0.238 0.000 1.020 171 T CA 0.009 61.984 62.100 -0.207 0.000 0.938 171 T CB 0.311 69.072 68.868 -0.178 0.000 1.049 171 T HN 0.547 nan 8.240 nan 0.000 0.522 172 A N 1.517 124.139 122.820 -0.330 0.000 3.007 172 A HA 0.615 4.935 4.320 0.000 0.000 0.314 172 A C 0.887 178.386 177.584 -0.141 0.000 1.153 172 A CA -0.228 51.626 52.037 -0.305 0.000 0.780 172 A CB 0.321 18.980 19.000 -0.570 0.000 1.258 172 A HN 0.339 nan 8.150 nan 0.000 0.460 173 S N 0.552 116.280 115.700 0.048 0.000 2.593 173 S HA -0.033 4.437 4.470 0.000 0.000 0.217 173 S C 1.649 176.355 174.600 0.175 0.000 0.966 173 S CA 0.540 58.889 58.200 0.248 0.000 0.914 173 S CB -0.234 63.211 63.200 0.409 0.000 0.776 173 S HN 0.716 nan 8.310 nan 0.000 0.523 174 R N 1.806 122.363 120.500 0.097 0.000 2.083 174 R HA -0.140 4.200 4.340 0.000 0.000 0.237 174 R C 2.209 178.543 176.300 0.057 0.000 1.137 174 R CA 1.720 57.855 56.100 0.059 0.000 0.951 174 R CB -0.246 30.079 30.300 0.042 0.000 0.851 174 R HN 0.317 nan 8.270 nan 0.000 0.434 175 K N 0.050 120.517 120.400 0.112 0.000 2.025 175 K HA -0.184 4.136 4.320 0.000 0.000 0.207 175 K C 1.644 178.261 176.600 0.027 0.000 1.049 175 K CA 1.629 57.967 56.287 0.086 0.000 0.933 175 K CB -0.775 31.815 32.500 0.151 0.000 0.714 175 K HN 0.326 nan 8.250 nan 0.000 0.438 176 W N 2.102 123.257 121.300 -0.242 0.000 2.335 176 W HA -0.163 4.497 4.660 0.000 0.000 0.311 176 W C 1.446 177.743 176.519 -0.371 0.000 1.213 176 W CA 1.789 58.797 57.345 -0.562 0.000 1.274 176 W CB -0.856 28.293 29.460 -0.519 0.000 1.148 176 W HN 0.184 nan 8.180 nan 0.000 0.498 177 N N -0.204 118.389 118.700 -0.179 0.000 2.166 177 N HA -0.186 4.555 4.740 0.000 0.000 0.186 177 N C 2.007 177.370 175.510 -0.245 0.000 1.019 177 N CA 1.861 54.721 53.050 -0.317 0.000 0.856 177 N CB -1.085 37.277 38.487 -0.208 0.000 0.993 177 N HN 0.213 nan 8.380 nan 0.000 0.426 178 S N 0.573 116.184 115.700 -0.149 0.000 2.368 178 S HA 0.037 4.507 4.470 0.000 0.000 0.225 178 S C 2.013 176.529 174.600 -0.141 0.000 1.030 178 S CA 0.591 58.715 58.200 -0.126 0.000 0.999 178 S CB -0.175 62.984 63.200 -0.069 0.000 0.844 178 S HN 0.213 nan 8.310 nan 0.000 0.459 179 L N 0.844 121.988 121.223 -0.132 0.000 2.056 179 L HA -0.049 4.291 4.340 0.000 0.000 0.207 179 L C 2.480 179.252 176.870 -0.163 0.000 1.078 179 L CA 1.004 55.778 54.840 -0.111 0.000 0.749 179 L CB -0.497 41.523 42.059 -0.065 0.000 0.901 179 L HN 0.335 nan 8.230 nan 0.000 0.433 180 L N -0.926 120.153 121.223 -0.240 0.000 2.017 180 L HA -0.195 4.145 4.340 0.000 0.000 0.208 180 L C 2.638 179.317 176.870 -0.318 0.000 1.073 180 L CA 1.551 56.217 54.840 -0.290 0.000 0.745 180 L CB -0.834 40.966 42.059 -0.432 0.000 0.894 180 L HN 0.235 nan 8.230 nan 0.000 0.432 181 T N -1.238 113.125 114.554 -0.317 0.000 2.788 181 T HA -0.185 4.165 4.350 0.000 0.000 0.268 181 T C 1.872 176.400 174.700 -0.288 0.000 1.044 181 T CA 1.873 63.771 62.100 -0.336 0.000 1.139 181 T CB -0.264 68.432 68.868 -0.286 0.000 0.867 181 T HN 0.348 nan 8.240 nan 0.000 0.454 182 T N 1.837 116.257 114.554 -0.222 0.000 2.746 182 T HA -0.071 4.279 4.350 0.000 0.000 0.267 182 T C 2.084 176.642 174.700 -0.236 0.000 1.039 182 T CA 0.874 62.865 62.100 -0.181 0.000 1.142 182 T CB -0.082 68.709 68.868 -0.129 0.000 0.866 182 T HN 0.190 nan 8.240 nan 0.000 0.444 183 K N 0.925 121.135 120.400 -0.316 0.000 2.057 183 K HA 0.109 4.429 4.320 0.000 0.000 0.206 183 K C 2.262 178.427 176.600 -0.725 0.000 1.050 183 K CA 0.846 56.809 56.287 -0.541 0.000 0.935 183 K CB -0.587 31.582 32.500 -0.551 0.000 0.715 183 K HN 0.369 nan 8.250 nan 0.000 0.439 184 L N 0.223 121.150 121.223 -0.493 0.000 2.131 184 L HA -0.154 4.186 4.340 0.000 0.000 0.210 184 L C 2.484 179.321 176.870 -0.055 0.000 1.092 184 L CA 1.136 55.792 54.840 -0.307 0.000 0.759 184 L CB -0.287 41.413 42.059 -0.599 0.000 0.903 184 L HN 0.135 nan 8.230 nan 0.000 0.435 185 R N -0.275 120.144 120.500 -0.136 0.000 2.115 185 R HA -0.160 4.180 4.340 0.000 0.000 0.226 185 R C 2.216 178.551 176.300 0.059 0.000 1.100 185 R CA 1.090 57.202 56.100 0.019 0.000 0.980 185 R CB -0.174 30.100 30.300 -0.044 0.000 0.875 185 R HN 0.395 nan 8.270 nan 0.000 0.445 186 E N 0.413 120.597 120.200 -0.027 0.000 2.051 186 E HA -0.194 4.156 4.350 0.000 0.000 0.192 186 E C 1.420 178.162 176.600 0.236 0.000 0.991 186 E CA 1.149 57.575 56.400 0.043 0.000 0.799 186 E CB 0.009 29.680 29.700 -0.048 0.000 0.748 186 E HN 0.159 nan 8.360 nan 0.000 0.449 187 F N 0.956 120.961 119.950 0.091 0.000 2.216 187 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 187 F C 2.494 178.358 175.800 0.108 0.000 1.085 187 F CA 0.868 58.930 58.000 0.104 0.000 1.326 187 F CB -1.363 37.719 39.000 0.136 0.000 1.027 187 F HN 0.131 nan 8.300 nan 0.000 0.497 188 A N -0.302 122.733 122.820 0.358 0.000 1.933 188 A HA -0.223 4.097 4.320 0.000 0.000 0.218 188 A C 2.271 179.924 177.584 0.115 0.000 1.175 188 A CA 1.711 53.864 52.037 0.194 0.000 0.628 188 A CB -0.818 18.321 19.000 0.232 0.000 0.814 188 A HN 0.428 nan 8.150 nan 0.000 0.444 189 E N -0.713 119.565 120.200 0.129 0.000 2.072 189 E HA -0.146 4.204 4.350 0.000 0.000 0.191 189 E C 1.924 178.569 176.600 0.075 0.000 0.985 189 E CA 1.558 58.009 56.400 0.085 0.000 0.801 189 E CB -0.175 29.573 29.700 0.078 0.000 0.750 189 E HN 0.517 nan 8.360 nan 0.000 0.452 190 T N 1.619 116.238 114.554 0.108 0.000 2.720 190 T HA -0.149 4.201 4.350 0.000 0.000 0.268 190 T C 1.886 176.606 174.700 0.034 0.000 1.037 190 T CA 1.248 63.393 62.100 0.075 0.000 1.144 190 T CB -0.181 68.749 68.868 0.104 0.000 0.864 190 T HN 0.151 nan 8.240 nan 0.000 0.444 191 L N 0.180 121.422 121.223 0.032 0.000 2.027 191 L HA -0.074 4.266 4.340 0.000 0.000 0.206 191 L C 2.927 179.790 176.870 -0.011 0.000 1.074 191 L CA 1.457 56.293 54.840 -0.007 0.000 0.745 191 L CB -0.440 41.605 42.059 -0.023 0.000 0.898 191 L HN 0.144 nan 8.230 nan 0.000 0.433 192 R N -0.803 119.695 120.500 -0.003 0.000 2.096 192 R HA -0.128 4.212 4.340 0.000 0.000 0.235 192 R C 2.285 178.585 176.300 -0.001 0.000 1.127 192 R CA 1.828 57.923 56.100 -0.008 0.000 0.968 192 R CB -0.545 29.754 30.300 -0.002 0.000 0.861 192 R HN 0.328 nan 8.270 nan 0.000 0.440 193 T N 0.668 115.227 114.554 0.009 0.000 2.746 193 T HA -0.124 4.226 4.350 0.000 0.000 0.267 193 T C 1.897 176.598 174.700 0.002 0.000 1.039 193 T CA 1.433 63.538 62.100 0.009 0.000 1.142 193 T CB -0.198 68.680 68.868 0.018 0.000 0.866 193 T HN 0.379 nan 8.240 nan 0.000 0.444 194 A N 0.970 123.789 122.820 -0.002 0.000 1.969 194 A HA 0.104 4.424 4.320 0.000 0.000 0.218 194 A C 2.151 179.727 177.584 -0.013 0.000 1.169 194 A CA 0.970 53.002 52.037 -0.009 0.000 0.635 194 A CB -0.697 18.294 19.000 -0.015 0.000 0.810 194 A HN 0.493 nan 8.150 nan 0.000 0.445 195 L N -1.176 120.038 121.223 -0.016 0.000 2.478 195 L HA -0.061 4.279 4.340 0.000 0.000 0.223 195 L C 2.265 179.126 176.870 -0.015 0.000 1.140 195 L CA 0.762 55.590 54.840 -0.020 0.000 0.842 195 L CB -0.211 41.832 42.059 -0.027 0.000 0.953 195 L HN 0.330 nan 8.230 nan 0.000 0.452 196 K N 0.140 120.534 120.400 -0.010 0.000 2.103 196 K HA -0.105 4.215 4.320 0.000 0.000 0.204 196 K C 1.702 178.297 176.600 -0.007 0.000 1.052 196 K CA 1.059 57.341 56.287 -0.008 0.000 0.945 196 K CB 0.120 32.618 32.500 -0.004 0.000 0.722 196 K HN 0.306 nan 8.250 nan 0.000 0.443 197 E N -0.037 120.159 120.200 -0.007 0.000 2.442 197 E HA 0.031 4.381 4.350 0.000 0.000 0.195 197 E C 0.002 176.597 176.600 -0.009 0.000 1.030 197 E CA 0.277 56.673 56.400 -0.007 0.000 0.869 197 E CB 0.493 30.190 29.700 -0.005 0.000 0.857 197 E HN 0.146 nan 8.360 nan 0.000 0.505 198 R N -0.319 120.174 120.500 -0.012 0.000 2.855 198 R HA 0.365 4.705 4.340 0.000 0.000 0.266 198 R C -0.627 175.663 176.300 -0.017 0.000 1.034 198 R CA -0.649 55.443 56.100 -0.014 0.000 0.944 198 R CB 1.565 31.855 30.300 -0.015 0.000 1.219 198 R HN -0.135 nan 8.270 nan 0.000 0.474 199 S N -0.158 115.531 115.700 -0.018 0.000 2.617 199 S HA 0.333 4.803 4.470 0.000 0.000 0.269 199 S C 1.071 175.656 174.600 -0.024 0.000 1.292 199 S CA 0.088 58.276 58.200 -0.020 0.000 1.010 199 S CB 1.486 64.675 63.200 -0.018 0.000 0.944 199 S HN 0.680 nan 8.310 nan 0.000 0.536 200 A N 2.205 125.008 122.820 -0.028 0.000 1.969 200 A HA -0.033 4.287 4.320 0.000 0.000 0.218 200 A C 1.375 178.941 177.584 -0.031 0.000 1.169 200 A CA 1.750 53.767 52.037 -0.034 0.000 0.635 200 A CB -0.909 18.067 19.000 -0.040 0.000 0.810 200 A HN 0.957 nan 8.150 nan 0.000 0.445 201 D N -0.293 120.091 120.400 -0.027 0.000 2.349 201 D HA -0.005 4.635 4.640 0.000 0.000 0.224 201 D C 0.347 176.634 176.300 -0.021 0.000 1.029 201 D CA -0.040 53.946 54.000 -0.024 0.000 0.879 201 D CB -0.342 40.445 40.800 -0.021 0.000 0.906 201 D HN 0.315 nan 8.370 nan 0.000 0.528 202 D N 0.877 121.265 120.400 -0.021 0.000 2.455 202 D HA -0.078 4.562 4.640 0.000 0.000 0.241 202 D C 1.452 177.741 176.300 -0.019 0.000 1.138 202 D CA 0.350 54.339 54.000 -0.018 0.000 0.877 202 D CB 1.283 42.072 40.800 -0.018 0.000 1.187 202 D HN 0.135 nan 8.370 nan 0.000 0.451 203 S N 3.798 119.488 115.700 -0.017 0.000 2.420 203 S HA -0.203 4.267 4.470 0.000 0.000 0.237 203 S C 2.150 176.739 174.600 -0.019 0.000 1.023 203 S CA 0.643 58.833 58.200 -0.016 0.000 0.991 203 S CB -0.281 62.911 63.200 -0.013 0.000 0.792 203 S HN 0.659 nan 8.310 nan 0.000 0.488 204 I N 0.921 121.480 120.570 -0.018 0.000 2.315 204 I HA -0.111 4.059 4.170 0.000 0.000 0.248 204 I C 2.121 178.221 176.117 -0.028 0.000 1.117 204 I CA 0.924 62.211 61.300 -0.021 0.000 1.404 204 I CB -0.315 37.675 38.000 -0.017 0.000 1.071 204 I HN 0.300 nan 8.210 nan 0.000 0.419 205 I N 0.201 120.754 120.570 -0.029 0.000 2.286 205 I HA -0.172 3.998 4.170 0.000 0.000 0.245 205 I C 2.652 178.745 176.117 -0.039 0.000 1.104 205 I CA 1.311 62.589 61.300 -0.036 0.000 1.397 205 I CB -1.171 36.808 38.000 -0.035 0.000 1.072 205 I HN 0.041 nan 8.210 nan 0.000 0.417 206 V N 0.864 120.759 119.914 -0.032 0.000 2.392 206 V HA -0.275 3.845 4.120 0.000 0.000 0.249 206 V C 2.562 178.636 176.094 -0.032 0.000 1.059 206 V CA 2.261 64.542 62.300 -0.030 0.000 1.051 206 V CB -1.078 30.731 31.823 -0.023 0.000 0.658 206 V HN 0.432 nan 8.190 nan 0.000 0.455 207 T N 0.035 114.571 114.554 -0.031 0.000 2.777 207 T HA -0.115 4.235 4.350 0.000 0.000 0.266 207 T C 1.866 176.538 174.700 -0.048 0.000 1.040 207 T CA 1.303 63.384 62.100 -0.031 0.000 1.141 207 T CB -0.271 68.582 68.868 -0.025 0.000 0.868 207 T HN 0.234 nan 8.240 nan 0.000 0.444 208 L N 1.544 122.732 121.223 -0.058 0.000 2.012 208 L HA -0.020 4.321 4.340 0.000 0.000 0.210 208 L C 2.431 179.227 176.870 -0.123 0.000 1.073 208 L CA 1.719 56.504 54.840 -0.092 0.000 0.748 208 L CB -0.546 41.463 42.059 -0.083 0.000 0.891 208 L HN 0.109 nan 8.230 nan 0.000 0.431 209 R N -0.801 119.644 120.500 -0.090 0.000 2.096 209 R HA -0.190 4.150 4.340 0.000 0.000 0.235 209 R C 2.219 178.481 176.300 -0.063 0.000 1.127 209 R CA 1.531 57.583 56.100 -0.082 0.000 0.968 209 R CB -0.326 29.944 30.300 -0.051 0.000 0.861 209 R HN 0.518 nan 8.270 nan 0.000 0.440 210 E N 0.906 121.079 120.200 -0.045 0.000 2.107 210 E HA -0.202 4.148 4.350 0.000 0.000 0.191 210 E C 1.864 178.450 176.600 -0.023 0.000 0.982 210 E CA 0.965 57.352 56.400 -0.021 0.000 0.809 210 E CB 0.200 29.893 29.700 -0.012 0.000 0.756 210 E HN 0.361 nan 8.360 nan 0.000 0.459 211 Q N -0.301 119.465 119.800 -0.057 0.000 2.170 211 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 211 Q C 2.136 178.072 176.000 -0.106 0.000 0.976 211 Q CA 1.496 57.262 55.803 -0.061 0.000 0.858 211 Q CB -0.002 28.686 28.738 -0.084 0.000 0.907 211 Q HN 0.379 nan 8.270 nan 0.000 0.433 212 M N -0.086 119.379 119.600 -0.224 0.000 2.200 212 M HA -0.185 4.295 4.480 0.000 0.000 0.265 212 M C 2.066 178.383 176.300 0.028 0.000 1.066 212 M CA 1.413 56.502 55.300 -0.352 0.000 1.127 212 M CB -0.069 32.208 32.600 -0.539 0.000 1.379 212 M HN 0.180 nan 8.290 nan 0.000 0.420 213 Q N -0.222 119.607 119.800 0.049 0.000 2.084 213 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 213 Q C 2.145 178.258 176.000 0.189 0.000 0.978 213 Q CA 1.404 57.284 55.803 0.129 0.000 0.844 213 Q CB -0.247 28.548 28.738 0.094 0.000 0.898 213 Q HN 0.454 nan 8.270 nan 0.000 0.426 214 R N 0.718 121.306 120.500 0.147 0.000 2.081 214 R HA -0.200 4.140 4.340 0.000 0.000 0.235 214 R C 1.999 178.446 176.300 0.245 0.000 1.131 214 R CA 1.596 57.815 56.100 0.199 0.000 0.960 214 R CB 0.036 30.413 30.300 0.127 0.000 0.856 214 R HN 0.092 nan 8.270 nan 0.000 0.436 215 E N 0.464 120.793 120.200 0.215 0.000 2.106 215 E HA -0.120 4.230 4.350 0.000 0.000 0.192 215 E C 1.806 178.568 176.600 0.270 0.000 0.984 215 E CA 1.252 57.809 56.400 0.262 0.000 0.806 215 E CB -0.099 29.826 29.700 0.374 0.000 0.750 215 E HN 0.404 nan 8.360 nan 0.000 0.458 216 I N -0.149 120.600 120.570 0.298 0.000 2.179 216 I HA -0.233 3.937 4.170 0.000 0.000 0.242 216 I C 2.042 178.262 176.117 0.172 0.000 1.088 216 I CA 1.047 62.477 61.300 0.217 0.000 1.357 216 I CB -0.315 37.811 38.000 0.210 0.000 1.051 216 I HN 0.162 nan 8.210 nan 0.000 0.409 217 F N 1.733 121.770 119.950 0.145 0.000 2.134 217 F HA -0.214 4.313 4.527 0.000 0.000 0.299 217 F C 2.696 178.614 175.800 0.196 0.000 1.097 217 F CA 1.632 59.729 58.000 0.162 0.000 1.264 217 F CB -0.388 38.709 39.000 0.162 0.000 1.001 217 F HN -0.144 nan 8.300 nan 0.000 0.479 218 R N 0.339 120.865 120.500 0.043 0.000 2.083 218 R HA -0.168 4.172 4.340 0.000 0.000 0.237 218 R C 2.330 178.623 176.300 -0.013 0.000 1.137 218 R CA 2.062 58.162 56.100 -0.001 0.000 0.951 218 R CB -0.586 29.786 30.300 0.120 0.000 0.851 218 R HN 0.410 nan 8.270 nan 0.000 0.434 219 L N 0.104 121.383 121.223 0.094 0.000 2.046 219 L HA -0.201 4.139 4.340 0.000 0.000 0.208 219 L C 2.693 179.777 176.870 0.357 0.000 1.077 219 L CA 1.436 56.408 54.840 0.220 0.000 0.747 219 L CB -0.312 41.878 42.059 0.218 0.000 0.896 219 L HN 0.336 nan 8.230 nan 0.000 0.432 220 M N -0.477 119.271 119.600 0.248 0.000 2.159 220 M HA -0.173 4.307 4.480 0.000 0.000 0.263 220 M C 2.484 178.925 176.300 0.235 0.000 1.063 220 M CA 1.996 57.548 55.300 0.420 0.000 1.110 220 M CB -0.442 32.224 32.600 0.110 0.000 1.374 220 M HN 0.389 nan 8.290 nan 0.000 0.411 221 S N 0.345 115.985 115.700 -0.099 0.000 2.507 221 S HA -0.023 4.447 4.470 0.000 0.000 0.235 221 S C 1.653 176.186 174.600 -0.113 0.000 0.988 221 S CA 0.606 58.726 58.200 -0.134 0.000 0.944 221 S CB -0.651 62.332 63.200 -0.361 0.000 0.762 221 S HN 0.490 nan 8.310 nan 0.000 0.526 222 L N -1.039 120.102 121.223 -0.137 0.000 2.240 222 L HA 0.163 4.503 4.340 0.000 0.000 0.211 222 L C 1.732 178.188 176.870 -0.690 0.000 1.106 222 L CA 1.029 55.628 54.840 -0.402 0.000 0.793 222 L CB -0.369 41.372 42.059 -0.529 0.000 0.927 222 L HN 0.314 nan 8.230 nan 0.000 0.446 223 F N -1.355 118.379 119.950 -0.360 0.000 2.656 223 F HA 0.260 4.787 4.527 0.000 0.000 0.291 223 F C 0.810 176.287 175.800 -0.539 0.000 1.122 223 F CA 0.265 57.890 58.000 -0.626 0.000 1.427 223 F CB 0.295 38.423 39.000 -1.453 0.000 1.125 223 F HN -0.114 nan 8.300 nan 0.000 0.583 224 M N -0.398 119.097 119.600 -0.175 0.000 2.465 224 M HA 0.237 4.717 4.480 0.000 0.000 0.284 224 M C -1.570 174.766 176.300 0.061 0.000 1.212 224 M CA -0.801 54.495 55.300 -0.006 0.000 0.910 224 M CB 2.489 35.247 32.600 0.264 0.000 1.725 224 M HN -0.297 nan 8.290 nan 0.000 0.477 225 D N 1.971 122.360 120.400 -0.019 0.000 2.313 225 D HA 0.358 4.998 4.640 0.000 0.000 0.247 225 D C -0.416 175.691 176.300 -0.322 0.000 1.094 225 D CA -0.234 53.735 54.000 -0.053 0.000 0.925 225 D CB 1.526 42.334 40.800 0.013 0.000 1.188 225 D HN 0.541 nan 8.370 nan 0.000 0.430 226 I N 1.480 121.869 120.570 -0.301 0.000 2.754 226 I HA 0.061 4.231 4.170 0.000 0.000 0.285 226 I C -2.111 173.710 176.117 -0.494 0.000 1.166 226 I CA -1.405 59.529 61.300 -0.609 0.000 1.417 226 I CB 0.804 38.845 38.000 0.068 0.000 1.382 226 I HN 0.062 nan 8.210 nan 0.000 0.588 227 P HA 0.017 nan 4.420 nan 0.000 0.267 227 P C -2.051 175.139 177.300 -0.183 0.000 1.201 227 P CA -0.660 62.037 63.100 -0.672 0.000 0.775 227 P CB -0.023 31.331 31.700 -0.577 0.000 0.854 228 P HA -0.061 nan 4.420 nan 0.000 0.226 228 P C -0.079 177.255 177.300 0.057 0.000 1.153 228 P CA 1.202 64.310 63.100 0.014 0.000 0.777 228 P CB 0.195 31.914 31.700 0.032 0.000 0.794 229 V N -4.392 115.574 119.914 0.087 0.000 2.925 229 V HA 0.468 4.588 4.120 0.000 0.000 0.311 229 V C -0.383 175.829 176.094 0.196 0.000 1.104 229 V CA -1.275 61.111 62.300 0.143 0.000 0.954 229 V CB 1.796 33.735 31.823 0.193 0.000 1.022 229 V HN -0.174 nan 8.190 nan 0.000 0.427 230 Q N 2.518 122.420 119.800 0.171 0.000 2.382 230 Q HA 0.337 4.677 4.340 0.000 0.000 0.229 230 Q C -1.811 174.308 176.000 0.198 0.000 1.006 230 Q CA -1.338 54.573 55.803 0.179 0.000 0.916 230 Q CB 0.983 29.788 28.738 0.110 0.000 1.235 230 Q HN 0.585 nan 8.270 nan 0.000 0.512 231 P HA -0.150 nan 4.420 nan 0.000 0.218 231 P C 0.163 177.530 177.300 0.112 0.000 1.148 231 P CA 1.351 64.552 63.100 0.168 0.000 0.822 231 P CB 0.296 32.032 31.700 0.061 0.000 0.784 232 N N -0.888 117.853 118.700 0.069 0.000 2.203 232 N HA 0.018 4.758 4.740 0.000 0.000 0.207 232 N C 0.279 175.816 175.510 0.045 0.000 1.130 232 N CA 0.113 53.190 53.050 0.044 0.000 0.861 232 N CB 0.533 39.030 38.487 0.016 0.000 1.005 232 N HN 0.340 nan 8.380 nan 0.000 0.507 233 E N 1.281 121.524 120.200 0.072 0.000 2.249 233 E HA 0.120 4.470 4.350 0.000 0.000 0.280 233 E C -0.532 176.104 176.600 0.059 0.000 1.016 233 E CA -0.445 55.995 56.400 0.068 0.000 0.830 233 E CB 1.034 30.788 29.700 0.090 0.000 1.081 233 E HN 0.069 nan 8.360 nan 0.000 0.395 234 Q N 2.851 122.663 119.800 0.019 0.000 2.327 234 Q HA 0.232 4.573 4.340 0.000 0.000 0.254 234 Q C -0.607 175.416 176.000 0.039 0.000 0.952 234 Q CA -0.160 55.610 55.803 -0.055 0.000 0.884 234 Q CB 0.597 29.301 28.738 -0.056 0.000 1.224 234 Q HN 0.378 nan 8.270 nan 0.000 0.422 235 F N -1.688 118.287 119.950 0.041 0.000 2.575 235 F HA 0.705 5.232 4.527 0.000 0.000 0.330 235 F C -0.295 175.546 175.800 0.069 0.000 1.056 235 F CA -1.127 56.892 58.000 0.032 0.000 0.964 235 F CB 1.065 40.049 39.000 -0.027 0.000 1.258 235 F HN 0.136 nan 8.300 nan 0.000 0.484 236 T N 1.451 116.261 114.554 0.427 0.000 2.807 236 T HA 0.320 4.670 4.350 0.000 0.000 0.279 236 T C -2.130 172.863 174.700 0.489 0.000 0.993 236 T CA -0.130 62.178 62.100 0.345 0.000 0.970 236 T CB 0.784 69.770 68.868 0.196 0.000 0.950 236 T HN 0.698 nan 8.240 nan 0.000 0.441 237 W N 3.790 125.262 121.300 0.287 0.000 2.647 237 W HA 0.493 5.153 4.660 0.000 0.000 0.328 237 W C -0.978 175.696 176.519 0.259 0.000 1.018 237 W CA -1.071 56.404 57.345 0.217 0.000 1.245 237 W CB 0.872 30.438 29.460 0.176 0.000 1.356 237 W HN 0.577 nan 8.180 nan 0.000 0.443 238 E N 5.568 125.742 120.200 -0.043 0.000 2.197 238 E HA 0.371 4.721 4.350 0.000 0.000 0.281 238 E C -1.056 175.323 176.600 -0.368 0.000 0.995 238 E CA -0.661 55.622 56.400 -0.196 0.000 0.808 238 E CB 1.640 31.295 29.700 -0.075 0.000 1.093 238 E HN 0.424 nan 8.360 nan 0.000 0.394 239 Y N -1.483 118.496 120.300 -0.535 0.000 2.705 239 Y HA 0.642 5.192 4.550 0.000 0.000 0.332 239 Y C -1.438 174.349 175.900 -0.188 0.000 1.221 239 Y CA -1.342 56.486 58.100 -0.454 0.000 1.059 239 Y CB 0.710 38.632 38.460 -0.897 0.000 1.298 239 Y HN 0.147 nan 8.280 nan 0.000 0.459 240 V N 2.717 122.641 119.914 0.017 0.000 2.448 240 V HA 0.334 4.454 4.120 0.000 0.000 0.295 240 V C -0.777 175.422 176.094 0.176 0.000 1.025 240 V CA -0.660 61.644 62.300 0.007 0.000 0.859 240 V CB 1.221 33.056 31.823 0.020 0.000 0.988 240 V HN 0.894 nan 8.190 nan 0.000 0.431 241 D N 3.741 124.250 120.400 0.181 0.000 2.411 241 D HA 0.130 4.770 4.640 0.000 0.000 0.251 241 D C 1.155 177.538 176.300 0.138 0.000 1.201 241 D CA -0.699 53.429 54.000 0.213 0.000 0.996 241 D CB 0.636 41.566 40.800 0.216 0.000 1.101 241 D HN 0.585 nan 8.370 nan 0.000 0.504 242 K N -0.679 119.793 120.400 0.121 0.000 2.442 242 K HA -0.169 4.151 4.320 0.000 0.000 0.199 242 K C -0.081 176.562 176.600 0.071 0.000 1.044 242 K CA 1.184 57.526 56.287 0.092 0.000 0.941 242 K CB -0.182 32.367 32.500 0.082 0.000 0.759 242 K HN 0.290 nan 8.250 nan 0.000 0.472 243 D N 0.762 121.205 120.400 0.072 0.000 2.369 243 D HA 0.054 4.694 4.640 0.000 0.000 0.211 243 D C -0.076 176.243 176.300 0.032 0.000 1.077 243 D CA 0.072 54.102 54.000 0.050 0.000 0.842 243 D CB 0.602 41.432 40.800 0.051 0.000 0.947 243 D HN 0.139 nan 8.370 nan 0.000 0.509 244 K N -0.278 120.142 120.400 0.033 0.000 3.493 244 K HA -0.166 4.154 4.320 0.000 0.000 0.295 244 K C 0.342 176.918 176.600 -0.040 0.000 1.356 244 K CA 0.411 56.700 56.287 0.003 0.000 0.942 244 K CB -1.605 30.895 32.500 -0.000 0.000 1.365 244 K HN 0.166 nan 8.250 nan 0.000 0.472 245 K N 1.545 121.917 120.400 -0.047 0.000 2.144 245 K HA 0.502 4.822 4.320 0.000 0.000 0.270 245 K C 0.075 176.480 176.600 -0.326 0.000 1.005 245 K CA -0.449 55.737 56.287 -0.169 0.000 0.932 245 K CB 0.623 33.034 32.500 -0.148 0.000 1.021 245 K HN 0.146 nan 8.250 nan 0.000 0.462 246 I N 4.220 124.516 120.570 -0.457 0.000 2.488 246 I HA 0.301 4.471 4.170 0.000 0.000 0.299 246 I C 0.133 175.702 176.117 -0.914 0.000 0.984 246 I CA -0.583 60.398 61.300 -0.532 0.000 1.250 246 I CB 0.961 38.767 38.000 -0.324 0.000 1.389 246 I HN 0.588 nan 8.210 nan 0.000 0.488 247 H N 2.747 121.418 119.070 -0.665 0.000 2.985 247 H HA 0.488 5.044 4.556 0.000 0.000 0.360 247 H C -1.186 173.785 175.328 -0.596 0.000 1.221 247 H CA -0.761 54.892 56.048 -0.658 0.000 1.121 247 H CB 2.400 31.612 29.762 -0.916 0.000 1.854 247 H HN 0.372 nan 8.280 nan 0.000 0.551 248 T N 2.211 116.686 114.554 -0.131 0.000 2.879 248 T HA 0.448 4.798 4.350 0.000 0.000 0.290 248 T C 0.130 174.906 174.700 0.126 0.000 0.993 248 T CA -0.513 61.578 62.100 -0.015 0.000 0.975 248 T CB 1.118 69.985 68.868 -0.002 0.000 0.981 248 T HN 0.285 nan 8.240 nan 0.000 0.439 249 I N 2.669 123.377 120.570 0.230 0.000 2.441 249 I HA 0.489 4.659 4.170 0.000 0.000 0.295 249 I C -0.038 176.198 176.117 0.198 0.000 0.994 249 I CA -0.826 60.619 61.300 0.241 0.000 1.144 249 I CB 1.886 40.051 38.000 0.274 0.000 1.314 249 I HN 0.302 nan 8.210 nan 0.000 0.445 250 K N 4.557 125.019 120.400 0.104 0.000 2.358 250 K HA 0.645 4.965 4.320 0.000 0.000 0.260 250 K C -1.078 175.456 176.600 -0.110 0.000 0.956 250 K CA -0.202 56.083 56.287 -0.003 0.000 0.834 250 K CB 1.493 34.009 32.500 0.026 0.000 1.102 250 K HN 0.615 nan 8.250 nan 0.000 0.431 251 S N 1.681 117.097 115.700 -0.474 0.000 2.615 251 S HA 0.476 4.946 4.470 0.000 0.000 0.269 251 S C -1.244 172.868 174.600 -0.813 0.000 1.161 251 S CA -0.672 57.255 58.200 -0.455 0.000 0.817 251 S CB 1.331 64.425 63.200 -0.177 0.000 1.131 251 S HN 0.681 nan 8.310 nan 0.000 0.467 252 T N 0.245 114.599 114.554 -0.333 0.000 2.952 252 T HA 0.626 4.976 4.350 0.000 0.000 0.286 252 T C -2.342 172.425 174.700 0.111 0.000 1.024 252 T CA -1.814 60.198 62.100 -0.147 0.000 1.029 252 T CB 1.086 69.954 68.868 0.001 0.000 1.094 252 T HN 0.297 nan 8.240 nan 0.000 0.515 253 P HA 0.023 nan 4.420 nan 0.000 0.216 253 P C 1.608 179.081 177.300 0.288 0.000 1.150 253 P CA 0.820 64.133 63.100 0.356 0.000 0.837 253 P CB -0.042 31.816 31.700 0.263 0.000 0.786 254 L N -0.583 120.757 121.223 0.195 0.000 2.056 254 L HA -0.150 4.190 4.340 0.000 0.000 0.207 254 L C 2.618 179.566 176.870 0.129 0.000 1.078 254 L CA 1.483 56.404 54.840 0.135 0.000 0.749 254 L CB -0.830 41.271 42.059 0.070 0.000 0.901 254 L HN 0.029 nan 8.230 nan 0.000 0.433 255 E N 0.140 120.417 120.200 0.129 0.000 2.106 255 E HA -0.275 4.075 4.350 0.000 0.000 0.192 255 E C 2.192 178.915 176.600 0.205 0.000 0.984 255 E CA 1.130 57.598 56.400 0.113 0.000 0.806 255 E CB -0.161 29.591 29.700 0.087 0.000 0.750 255 E HN 0.393 nan 8.360 nan 0.000 0.458 256 F N 1.057 121.108 119.950 0.168 0.000 2.134 256 F HA -0.119 4.408 4.527 0.000 0.000 0.299 256 F C 2.179 178.106 175.800 0.211 0.000 1.097 256 F CA 1.536 59.711 58.000 0.292 0.000 1.264 256 F CB -0.226 38.981 39.000 0.347 0.000 1.001 256 F HN 0.138 nan 8.300 nan 0.000 0.479 257 A N -1.551 121.409 122.820 0.234 0.000 2.019 257 A HA -0.148 4.172 4.320 0.000 0.000 0.219 257 A C 2.226 179.816 177.584 0.010 0.000 1.164 257 A CA 1.866 53.971 52.037 0.114 0.000 0.644 257 A CB -0.928 18.150 19.000 0.130 0.000 0.805 257 A HN 0.449 nan 8.150 nan 0.000 0.449 258 S N -1.003 114.695 115.700 -0.003 0.000 2.370 258 S HA -0.019 4.451 4.470 0.000 0.000 0.214 258 S C 2.091 176.618 174.600 -0.122 0.000 1.033 258 S CA 1.089 59.261 58.200 -0.047 0.000 0.941 258 S CB -0.267 62.914 63.200 -0.031 0.000 0.886 258 S HN 0.564 nan 8.310 nan 0.000 0.521 259 K N -0.858 119.442 120.400 -0.167 0.000 2.057 259 K HA -0.118 4.202 4.320 0.000 0.000 0.207 259 K C 1.641 177.909 176.600 -0.553 0.000 1.049 259 K CA 1.793 57.862 56.287 -0.363 0.000 0.931 259 K CB -0.233 31.992 32.500 -0.457 0.000 0.714 259 K HN 0.523 nan 8.250 nan 0.000 0.440 260 Y N -1.060 119.045 120.300 -0.324 0.000 2.464 260 Y HA 0.246 4.796 4.550 0.000 0.000 0.288 260 Y C 2.062 177.700 175.900 -0.436 0.000 1.133 260 Y CA 0.433 58.256 58.100 -0.461 0.000 1.223 260 Y CB 0.191 38.148 38.460 -0.839 0.000 1.187 260 Y HN 0.104 nan 8.280 nan 0.000 0.539 261 A N 0.000 122.641 122.820 -0.298 0.000 2.218 261 A HA 0.085 4.405 4.320 0.000 0.000 0.209 261 A C 0.818 178.365 177.584 -0.062 0.000 1.168 261 A CA 0.163 52.113 52.037 -0.146 0.000 0.804 261 A CB -0.258 18.703 19.000 -0.064 0.000 0.834 261 A HN 0.237 nan 8.150 nan 0.000 0.482 262 K N -1.428 118.919 120.400 -0.088 0.000 3.035 262 K HA -0.205 4.115 4.320 0.000 0.000 0.262 262 K C -0.294 176.299 176.600 -0.012 0.000 1.024 262 K CA 0.663 56.916 56.287 -0.057 0.000 0.748 262 K CB -2.455 30.014 32.500 -0.051 0.000 1.247 262 K HN 0.503 nan 8.250 nan 0.000 0.482 263 L N 1.699 122.926 121.223 0.007 0.000 2.290 263 L HA 0.308 4.648 4.340 0.000 0.000 0.284 263 L C -0.081 176.801 176.870 0.019 0.000 1.078 263 L CA 0.033 54.898 54.840 0.042 0.000 0.815 263 L CB 0.931 43.033 42.059 0.072 0.000 1.162 263 L HN 0.111 nan 8.230 nan 0.000 0.435 264 D N 6.776 127.191 120.400 0.024 0.000 2.460 264 D HA 0.374 5.014 4.640 0.000 0.000 0.232 264 D C -2.012 174.301 176.300 0.020 0.000 1.079 264 D CA -2.143 51.861 54.000 0.007 0.000 0.864 264 D CB 1.805 42.604 40.800 -0.002 0.000 1.048 264 D HN 0.366 nan 8.370 nan 0.000 0.523 265 P HA -0.090 nan 4.420 nan 0.000 0.229 265 P C 1.017 178.324 177.300 0.011 0.000 1.150 265 P CA 0.690 63.799 63.100 0.016 0.000 0.765 265 P CB 0.162 31.849 31.700 -0.022 0.000 0.783 266 S N -2.288 113.410 115.700 -0.004 0.000 2.593 266 S HA -0.018 4.452 4.470 0.000 0.000 0.217 266 S C 1.621 176.201 174.600 -0.034 0.000 0.966 266 S CA 0.884 59.074 58.200 -0.018 0.000 0.914 266 S CB -1.319 61.870 63.200 -0.018 0.000 0.776 266 S HN 0.265 nan 8.310 nan 0.000 0.523 267 T N -1.388 113.152 114.554 -0.023 0.000 3.039 267 T HA 0.291 4.641 4.350 0.000 0.000 0.250 267 T C -2.332 172.319 174.700 -0.082 0.000 1.052 267 T CA -0.399 61.673 62.100 -0.048 0.000 1.125 267 T CB -1.325 67.526 68.868 -0.027 0.000 0.908 267 T HN 0.266 nan 8.240 nan 0.000 0.473 268 P HA 0.433 nan 4.420 nan 0.000 0.276 268 P C -0.579 176.611 177.300 -0.182 0.000 1.230 268 P CA -0.338 62.699 63.100 -0.105 0.000 0.776 268 P CB 1.385 33.085 31.700 -0.001 0.000 0.888 269 V N -0.136 119.617 119.914 -0.268 0.000 3.007 269 V HA 0.709 4.829 4.120 0.000 0.000 0.311 269 V C -0.603 175.405 176.094 -0.144 0.000 1.120 269 V CA -0.766 61.315 62.300 -0.364 0.000 0.980 269 V CB 2.248 33.522 31.823 -0.916 0.000 1.033 269 V HN 0.298 nan 8.190 nan 0.000 0.429 270 S N 2.847 118.572 115.700 0.042 0.000 2.475 270 S HA 0.874 5.344 4.470 0.000 0.000 0.298 270 S C -0.708 174.106 174.600 0.357 0.000 1.119 270 S CA -0.452 57.874 58.200 0.211 0.000 1.085 270 S CB 1.277 64.690 63.200 0.354 0.000 1.028 270 S HN 0.643 nan 8.310 nan 0.000 0.489 271 L N 2.720 124.113 121.223 0.284 0.000 2.333 271 L HA 0.701 5.041 4.340 0.000 0.000 0.269 271 L C -0.493 176.487 176.870 0.184 0.000 1.010 271 L CA -0.374 54.618 54.840 0.254 0.000 0.818 271 L CB 1.595 43.766 42.059 0.186 0.000 1.306 271 L HN 0.661 nan 8.230 nan 0.000 0.430 272 I N 1.295 121.938 120.570 0.120 0.000 2.894 272 I HA 0.353 4.523 4.170 0.000 0.000 0.302 272 I C -1.207 174.934 176.117 0.041 0.000 1.188 272 I CA -0.518 60.790 61.300 0.014 0.000 1.014 272 I CB 2.078 39.954 38.000 -0.207 0.000 1.242 272 I HN 0.636 nan 8.210 nan 0.000 0.430 273 N N 4.922 123.636 118.700 0.023 0.000 2.609 273 N HA 0.167 4.907 4.740 0.000 0.000 0.234 273 N C -1.627 173.979 175.510 0.159 0.000 1.001 273 N CA -0.213 52.865 53.050 0.047 0.000 0.926 273 N CB 0.693 39.116 38.487 -0.106 0.000 1.130 273 N HN 0.484 nan 8.380 nan 0.000 0.510 274 D N 5.114 125.652 120.400 0.230 0.000 2.432 274 D HA 0.251 4.891 4.640 0.000 0.000 0.265 274 D C -1.778 174.626 176.300 0.172 0.000 1.160 274 D CA -2.135 51.985 54.000 0.200 0.000 0.911 274 D CB 1.464 42.367 40.800 0.173 0.000 1.052 274 D HN 0.369 nan 8.370 nan 0.000 0.508 275 P HA -0.044 nan 4.420 nan 0.000 0.239 275 P C 0.933 178.151 177.300 -0.136 0.000 1.184 275 P CA 0.182 63.274 63.100 -0.012 0.000 0.760 275 P CB 0.275 32.005 31.700 0.051 0.000 0.884 276 R N -1.126 119.277 120.500 -0.161 0.000 2.189 276 R HA -0.002 4.338 4.340 0.000 0.000 0.218 276 R C 0.470 176.417 176.300 -0.589 0.000 1.074 276 R CA 0.766 56.644 56.100 -0.370 0.000 0.991 276 R CB -0.289 29.703 30.300 -0.513 0.000 0.883 276 R HN 0.480 nan 8.270 nan 0.000 0.457 277 H N -1.046 117.965 119.070 -0.099 0.000 2.771 277 H HA 0.309 4.865 4.556 -0.000 0.000 0.367 277 H C -2.411 172.782 175.328 -0.225 0.000 1.172 277 H CA -2.414 53.565 56.048 -0.115 0.000 1.186 277 H CB 1.378 31.111 29.762 -0.049 0.000 1.790 277 H HN -0.213 nan 8.280 nan 0.000 0.556 278 P HA -0.051 nan 4.420 nan 0.000 0.268 278 P C -0.903 176.342 177.300 -0.092 0.000 1.205 278 P CA 0.226 63.240 63.100 -0.144 0.000 0.771 278 P CB 0.350 32.025 31.700 -0.040 0.000 0.858 279 Y N 0.988 121.307 120.300 0.033 0.000 2.326 279 Y HA 0.391 4.941 4.550 0.000 0.000 0.333 279 Y C 2.027 177.935 175.900 0.012 0.000 1.240 279 Y CA 0.641 58.757 58.100 0.026 0.000 1.365 279 Y CB -0.121 38.351 38.460 0.021 0.000 1.289 279 Y HN 0.760 nan 8.280 nan 0.000 0.548 280 G N 0.822 109.737 108.800 0.191 0.000 2.175 280 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 280 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 280 G C 0.031 174.942 174.900 0.020 0.000 0.982 280 G CA -0.369 44.777 45.100 0.076 0.000 0.641 280 G HN 0.347 nan 8.290 nan 0.000 0.527 281 K N 0.083 120.502 120.400 0.032 0.000 2.156 281 K HA 0.690 5.010 4.320 0.000 0.000 0.250 281 K C 0.554 177.131 176.600 -0.039 0.000 0.955 281 K CA -0.770 55.508 56.287 -0.016 0.000 0.855 281 K CB 1.762 34.258 32.500 -0.008 0.000 1.101 281 K HN 0.212 nan 8.250 nan 0.000 0.434 282 L N 2.546 123.717 121.223 -0.085 0.000 2.395 282 L HA 0.443 4.783 4.340 0.000 0.000 0.269 282 L C 0.180 177.017 176.870 -0.055 0.000 1.133 282 L CA -0.525 54.259 54.840 -0.092 0.000 0.812 282 L CB 0.478 42.452 42.059 -0.142 0.000 1.125 282 L HN 0.371 nan 8.230 nan 0.000 0.452 283 I N 3.096 123.666 120.570 0.000 0.000 2.466 283 I HA 0.341 4.511 4.170 0.000 0.000 0.289 283 I C -0.420 175.686 176.117 -0.018 0.000 1.026 283 I CA -0.541 60.752 61.300 -0.012 0.000 1.078 283 I CB 1.997 40.051 38.000 0.090 0.000 1.249 283 I HN 0.509 nan 8.210 nan 0.000 0.429 284 K N 7.068 127.421 120.400 -0.079 0.000 2.345 284 K HA 0.515 4.835 4.320 0.000 0.000 0.255 284 K C -1.178 175.355 176.600 -0.111 0.000 0.934 284 K CA -0.687 55.535 56.287 -0.109 0.000 0.801 284 K CB 1.527 33.969 32.500 -0.097 0.000 1.137 284 K HN 0.421 nan 8.250 nan 0.000 0.424 285 I N 3.633 124.129 120.570 -0.123 0.000 2.322 285 I HA 0.060 4.230 4.170 0.000 0.000 0.292 285 I C 0.234 176.278 176.117 -0.121 0.000 1.060 285 I CA -0.497 60.734 61.300 -0.114 0.000 1.309 285 I CB 0.295 38.247 38.000 -0.080 0.000 1.415 285 I HN 0.745 nan 8.210 nan 0.000 0.492 286 D N 6.059 126.367 120.400 -0.154 0.000 2.488 286 D HA 0.034 4.674 4.640 0.000 0.000 0.238 286 D C 1.086 177.329 176.300 -0.094 0.000 1.138 286 D CA 0.538 54.457 54.000 -0.135 0.000 0.873 286 D CB 0.568 41.254 40.800 -0.189 0.000 1.183 286 D HN 0.529 nan 8.370 nan 0.000 0.458 287 R N -0.106 120.383 120.500 -0.019 0.000 4.021 287 R HA -0.266 4.074 4.340 0.000 0.000 0.448 287 R C 0.244 176.648 176.300 0.173 0.000 0.916 287 R CA 0.799 56.949 56.100 0.083 0.000 1.618 287 R CB -1.661 28.666 30.300 0.046 0.000 2.271 287 R HN 0.432 nan 8.270 nan 0.000 0.507 288 L N 1.138 122.395 121.223 0.056 0.000 2.562 288 L HA 0.356 4.696 4.340 0.000 0.000 0.271 288 L C 0.689 177.519 176.870 -0.068 0.000 1.167 288 L CA 1.811 56.667 54.840 0.027 0.000 0.917 288 L CB 0.745 42.790 42.059 -0.023 0.000 1.187 288 L HN 0.304 nan 8.230 nan 0.000 0.482 289 G N 3.568 112.237 108.800 -0.220 0.000 2.489 289 G HA2 0.335 4.295 3.960 0.000 0.000 0.305 289 G HA3 0.335 4.295 3.960 0.000 0.000 0.305 289 G C -0.536 173.932 174.900 -0.721 0.000 1.311 289 G CA 0.112 44.907 45.100 -0.509 0.000 0.813 289 G HN 0.648 nan 8.290 nan 0.000 0.480 290 N N -2.459 115.849 118.700 -0.653 0.000 2.575 290 N HA 0.101 4.841 4.740 0.000 0.000 0.258 290 N C 0.066 175.404 175.510 -0.286 0.000 1.019 290 N CA 0.575 53.382 53.050 -0.405 0.000 0.909 290 N CB 0.491 38.902 38.487 -0.126 0.000 1.728 290 N HN 0.490 nan 8.380 nan 0.000 0.604 291 V N 3.095 122.906 119.914 -0.171 0.000 2.406 291 V HA 0.282 4.402 4.120 0.000 0.000 0.272 291 V C 0.155 176.279 176.094 0.051 0.000 1.043 291 V CA -0.905 61.389 62.300 -0.010 0.000 0.915 291 V CB 0.951 32.778 31.823 0.006 0.000 0.988 291 V HN 0.312 nan 8.190 nan 0.000 0.466 292 L N 5.700 127.059 121.223 0.226 0.000 2.601 292 L HA 0.432 4.772 4.340 0.000 0.000 0.277 292 L C 1.270 178.225 176.870 0.142 0.000 1.219 292 L CA 1.817 56.838 54.840 0.302 0.000 0.915 292 L CB -0.011 42.166 42.059 0.197 0.000 1.160 292 L HN 1.007 nan 8.230 nan 0.000 0.494 293 G N 2.571 111.457 108.800 0.142 0.000 2.162 293 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 293 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 293 G C 0.560 175.479 174.900 0.032 0.000 0.976 293 G CA 0.288 45.426 45.100 0.064 0.000 0.655 293 G HN 1.223 nan 8.290 nan 0.000 0.533 294 G N -0.747 108.068 108.800 0.026 0.000 2.563 294 G HA2 0.494 4.454 3.960 0.000 0.000 0.283 294 G HA3 0.494 4.454 3.960 0.000 0.000 0.283 294 G C -0.112 174.778 174.900 -0.016 0.000 1.309 294 G CA 0.003 45.095 45.100 -0.013 0.000 1.022 294 G HN 0.242 nan 8.290 nan 0.000 0.501 295 D N -0.090 120.294 120.400 -0.027 0.000 2.382 295 D HA 0.395 5.035 4.640 0.000 0.000 0.240 295 D C 0.738 177.016 176.300 -0.037 0.000 1.146 295 D CA 0.312 54.297 54.000 -0.024 0.000 0.897 295 D CB 1.322 42.109 40.800 -0.021 0.000 1.197 295 D HN 0.458 nan 8.370 nan 0.000 0.432 296 A N 1.043 123.841 122.820 -0.037 0.000 2.287 296 A HA 0.338 4.658 4.320 0.000 0.000 0.273 296 A C -0.042 177.484 177.584 -0.098 0.000 1.091 296 A CA -0.622 51.379 52.037 -0.060 0.000 0.817 296 A CB 0.630 19.597 19.000 -0.056 0.000 1.069 296 A HN 0.350 nan 8.150 nan 0.000 0.492 297 V N 2.713 122.539 119.914 -0.147 0.000 2.389 297 V HA 0.245 4.365 4.120 0.000 0.000 0.264 297 V C -0.250 175.614 176.094 -0.384 0.000 1.049 297 V CA 0.225 62.370 62.300 -0.260 0.000 0.932 297 V CB -0.114 31.561 31.823 -0.246 0.000 1.011 297 V HN 0.535 nan 8.190 nan 0.000 0.475 298 I N 5.893 126.218 120.570 -0.408 0.000 2.582 298 I HA 0.527 4.698 4.170 0.000 0.000 0.292 298 I C -0.917 175.008 176.117 -0.320 0.000 1.066 298 I CA -0.616 60.502 61.300 -0.303 0.000 1.053 298 I CB 2.135 40.111 38.000 -0.039 0.000 1.241 298 I HN 0.476 nan 8.210 nan 0.000 0.421 299 Y N 4.744 125.108 120.300 0.107 0.000 2.536 299 Y HA 0.559 5.109 4.550 -0.000 0.000 0.347 299 Y C -0.312 175.644 175.900 0.093 0.000 1.000 299 Y CA -1.178 57.010 58.100 0.148 0.000 1.051 299 Y CB 1.839 40.366 38.460 0.111 0.000 1.259 299 Y HN 0.361 nan 8.280 nan 0.000 0.468 300 L N 2.932 124.339 121.223 0.306 0.000 2.265 300 L HA 0.497 4.837 4.340 0.000 0.000 0.289 300 L C -0.620 176.339 176.870 0.149 0.000 1.033 300 L CA -0.509 54.381 54.840 0.083 0.000 0.814 300 L CB 0.467 42.512 42.059 -0.023 0.000 1.203 300 L HN 0.639 nan 8.230 nan 0.000 0.423 301 N N 3.808 122.589 118.700 0.135 0.000 2.470 301 N HA 0.457 5.197 4.740 0.000 0.000 0.268 301 N C -0.903 174.723 175.510 0.194 0.000 1.136 301 N CA 0.044 53.213 53.050 0.199 0.000 0.961 301 N CB 0.736 39.370 38.487 0.245 0.000 1.067 301 N HN 0.507 nan 8.380 nan 0.000 0.468 302 V N 0.106 120.060 119.914 0.067 0.000 3.078 302 V HA 0.624 4.744 4.120 0.000 0.000 0.311 302 V C -0.461 175.210 176.094 -0.705 0.000 1.138 302 V CA -1.220 60.964 62.300 -0.194 0.000 1.007 302 V CB 1.631 33.401 31.823 -0.088 0.000 1.045 302 V HN 0.658 nan 8.190 nan 0.000 0.432 303 D N 0.991 120.787 120.400 -1.007 0.000 2.360 303 D HA 0.157 4.797 4.640 0.000 0.000 0.242 303 D C 0.650 176.713 176.300 -0.395 0.000 1.184 303 D CA 0.204 53.595 54.000 -1.015 0.000 0.930 303 D CB 0.261 40.648 40.800 -0.687 0.000 1.161 303 D HN 0.647 nan 8.370 nan 0.000 0.447 304 N N -0.577 117.973 118.700 -0.251 0.000 2.309 304 N HA -0.174 4.566 4.740 0.000 0.000 0.182 304 N C 1.442 176.945 175.510 -0.013 0.000 1.018 304 N CA 0.708 53.693 53.050 -0.109 0.000 0.876 304 N CB 0.032 38.470 38.487 -0.080 0.000 0.972 304 N HN 0.667 nan 8.380 nan 0.000 0.434 305 E N 0.406 120.585 120.200 -0.036 0.000 2.077 305 E HA -0.171 4.179 4.350 0.000 0.000 0.193 305 E C 1.303 177.913 176.600 0.017 0.000 0.989 305 E CA 1.249 57.654 56.400 0.008 0.000 0.800 305 E CB 0.123 29.819 29.700 -0.006 0.000 0.746 305 E HN 0.246 nan 8.360 nan 0.000 0.452 306 T N 1.331 115.870 114.554 -0.025 0.000 2.737 306 T HA -0.138 4.212 4.350 0.000 0.000 0.265 306 T C 1.809 176.531 174.700 0.037 0.000 1.038 306 T CA 1.018 63.114 62.100 -0.006 0.000 1.144 306 T CB -0.255 68.587 68.868 -0.044 0.000 0.866 306 T HN 0.093 nan 8.240 nan 0.000 0.434 307 L N 1.128 122.374 121.223 0.040 0.000 2.012 307 L HA -0.085 4.255 4.340 0.000 0.000 0.210 307 L C 2.599 179.606 176.870 0.230 0.000 1.073 307 L CA 1.606 56.521 54.840 0.125 0.000 0.748 307 L CB -0.666 41.439 42.059 0.078 0.000 0.891 307 L HN 0.134 nan 8.230 nan 0.000 0.431 308 S N -0.711 115.150 115.700 0.267 0.000 2.368 308 S HA -0.210 4.260 4.470 0.000 0.000 0.225 308 S C 1.915 176.581 174.600 0.109 0.000 1.030 308 S CA 1.429 59.771 58.200 0.236 0.000 0.999 308 S CB -0.265 63.085 63.200 0.249 0.000 0.844 308 S HN 0.407 nan 8.310 nan 0.000 0.459 309 K N 0.848 121.297 120.400 0.082 0.000 2.097 309 K HA 0.000 4.320 4.320 0.000 0.000 0.206 309 K C 1.961 178.586 176.600 0.042 0.000 1.049 309 K CA 0.975 57.291 56.287 0.048 0.000 0.933 309 K CB -0.338 32.183 32.500 0.035 0.000 0.717 309 K HN 0.298 nan 8.250 nan 0.000 0.442 310 L N 0.402 121.657 121.223 0.053 0.000 2.141 310 L HA -0.163 4.177 4.340 0.000 0.000 0.209 310 L C 2.258 179.148 176.870 0.033 0.000 1.094 310 L CA 0.667 55.535 54.840 0.046 0.000 0.763 310 L CB -0.329 41.767 42.059 0.061 0.000 0.908 310 L HN -0.012 nan 8.230 nan 0.000 0.437 311 V N -0.825 119.103 119.914 0.024 0.000 2.307 311 V HA -0.237 3.883 4.120 0.000 0.000 0.245 311 V C 2.406 178.502 176.094 0.003 0.000 1.045 311 V CA 1.453 63.739 62.300 -0.024 0.000 1.024 311 V CB -0.166 31.555 31.823 -0.170 0.000 0.651 311 V HN 0.179 nan 8.190 nan 0.000 0.449 312 V N 0.011 119.939 119.914 0.024 0.000 2.343 312 V HA -0.301 3.819 4.120 0.000 0.000 0.247 312 V C 2.439 178.537 176.094 0.007 0.000 1.051 312 V CA 2.414 64.723 62.300 0.015 0.000 1.036 312 V CB -0.659 31.168 31.823 0.006 0.000 0.654 312 V HN 0.567 nan 8.190 nan 0.000 0.451 313 K N 0.196 120.602 120.400 0.010 0.000 2.026 313 K HA -0.240 4.080 4.320 0.000 0.000 0.208 313 K C 2.397 179.001 176.600 0.006 0.000 1.048 313 K CA 1.865 58.157 56.287 0.008 0.000 0.929 313 K CB -0.164 32.343 32.500 0.012 0.000 0.713 313 K HN 0.315 nan 8.250 nan 0.000 0.439 314 R N 0.681 121.185 120.500 0.007 0.000 2.081 314 R HA -0.085 4.255 4.340 0.000 0.000 0.235 314 R C 2.361 178.663 176.300 0.003 0.000 1.131 314 R CA 1.325 57.427 56.100 0.004 0.000 0.960 314 R CB -0.262 30.041 30.300 0.004 0.000 0.856 314 R HN 0.218 nan 8.270 nan 0.000 0.436 315 L N 0.435 121.659 121.223 0.002 0.000 2.079 315 L HA -0.212 4.128 4.340 0.000 0.000 0.210 315 L C 2.484 179.356 176.870 0.003 0.000 1.081 315 L CA 1.484 56.325 54.840 0.002 0.000 0.752 315 L CB -0.342 41.718 42.059 0.002 0.000 0.896 315 L HN 0.363 nan 8.230 nan 0.000 0.433 316 Q N -0.509 119.292 119.800 0.002 0.000 2.297 316 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 316 Q C 1.305 177.307 176.000 0.003 0.000 0.962 316 Q CA 0.697 56.502 55.803 0.002 0.000 0.879 316 Q CB 0.030 28.767 28.738 -0.001 0.000 0.947 316 Q HN 0.445 nan 8.270 nan 0.000 0.462 317 N N 0.896 119.598 118.700 0.003 0.000 2.449 317 N HA -0.050 4.690 4.740 0.000 0.000 0.191 317 N C -0.269 175.243 175.510 0.004 0.000 1.161 317 N CA 0.268 53.320 53.050 0.003 0.000 0.863 317 N CB 0.138 38.625 38.487 0.001 0.000 0.980 317 N HN 0.189 nan 8.380 nan 0.000 0.458 318 N N 0.269 118.972 118.700 0.006 0.000 2.780 318 N HA -0.191 4.549 4.740 0.000 0.000 0.248 318 N C -1.314 174.201 175.510 0.008 0.000 1.102 318 N CA 0.791 53.845 53.050 0.008 0.000 0.697 318 N CB -1.046 37.446 38.487 0.009 0.000 1.028 318 N HN 0.276 nan 8.380 nan 0.000 0.554 319 K N -0.251 120.153 120.400 0.007 0.000 2.378 319 K HA 0.749 5.069 4.320 0.000 0.000 0.252 319 K C -0.209 176.396 176.600 0.009 0.000 0.931 319 K CA -0.317 55.975 56.287 0.008 0.000 0.794 319 K CB 1.666 34.169 32.500 0.005 0.000 1.181 319 K HN 0.225 nan 8.250 nan 0.000 0.425 320 A N 1.668 124.495 122.820 0.012 0.000 2.346 320 A HA 0.399 4.719 4.320 0.000 0.000 0.252 320 A C -0.300 177.309 177.584 0.040 0.000 1.089 320 A CA -0.345 51.704 52.037 0.019 0.000 0.797 320 A CB 0.431 19.441 19.000 0.017 0.000 1.047 320 A HN 0.396 nan 8.150 nan 0.000 0.494 321 V N 1.342 121.295 119.914 0.064 0.000 2.378 321 V HA 0.307 4.427 4.120 0.000 0.000 0.288 321 V C -0.413 175.839 176.094 0.263 0.000 1.016 321 V CA -0.376 61.992 62.300 0.114 0.000 0.840 321 V CB 0.916 32.770 31.823 0.051 0.000 0.994 321 V HN 0.741 nan 8.190 nan 0.000 0.431 322 F N 7.908 127.906 119.950 0.080 0.000 2.504 322 F HA 0.622 5.149 4.527 0.000 0.000 0.369 322 F C -0.421 175.533 175.800 0.257 0.000 1.082 322 F CA -0.759 57.314 58.000 0.122 0.000 1.216 322 F CB 0.289 39.302 39.000 0.022 0.000 1.108 322 F HN 0.490 nan 8.300 nan 0.000 0.554 323 F N 3.482 123.418 119.950 -0.025 0.000 2.626 323 F HA 0.844 5.372 4.527 0.000 0.000 0.311 323 F C -0.599 175.185 175.800 -0.027 0.000 1.088 323 F CA -1.726 56.334 58.000 0.100 0.000 0.949 323 F CB 1.060 40.142 39.000 0.137 0.000 1.322 323 F HN 0.649 nan 8.300 nan 0.000 0.461 324 G N 0.905 109.795 108.800 0.151 0.000 2.416 324 G HA2 0.590 4.550 3.960 0.000 0.000 0.324 324 G HA3 0.590 4.550 3.960 0.000 0.000 0.324 324 G C -1.359 173.700 174.900 0.264 0.000 1.194 324 G CA -0.366 44.774 45.100 0.067 0.000 0.922 324 G HN 1.149 nan 8.290 nan 0.000 0.467 325 S N 0.361 116.182 115.700 0.202 0.000 2.685 325 S HA 0.435 4.905 4.470 0.000 0.000 0.282 325 S C -0.781 174.108 174.600 0.481 0.000 1.159 325 S CA -0.911 57.551 58.200 0.438 0.000 0.833 325 S CB 1.539 65.022 63.200 0.472 0.000 1.151 325 S HN 0.761 nan 8.310 nan 0.000 0.485 326 H N 0.915 120.284 119.070 0.498 0.000 2.882 326 H HA 0.373 4.929 4.556 0.000 0.000 0.258 326 H C -0.496 175.023 175.328 0.319 0.000 1.579 326 H CA -0.321 55.972 56.048 0.408 0.000 1.340 326 H CB -0.365 29.715 29.762 0.530 0.000 1.645 326 H HN 0.585 nan 8.280 nan 0.000 0.541 327 T N 5.533 120.348 114.554 0.435 0.000 2.869 327 T HA 0.116 4.466 4.350 0.000 0.000 0.295 327 T C -1.886 172.980 174.700 0.277 0.000 0.987 327 T CA -1.182 61.108 62.100 0.317 0.000 1.109 327 T CB 1.421 70.451 68.868 0.269 0.000 0.932 327 T HN 0.593 nan 8.240 nan 0.000 0.518 328 P HA 0.310 nan 4.420 nan 0.000 0.263 328 P C -0.398 176.885 177.300 -0.028 0.000 1.821 328 P CA -0.614 62.560 63.100 0.124 0.000 1.186 328 P CB 0.202 31.959 31.700 0.095 0.000 1.623 329 K N 0.483 120.783 120.400 -0.166 0.000 2.472 329 K HA 0.071 4.391 4.320 0.000 0.000 0.280 329 K C 0.161 176.676 176.600 -0.141 0.000 1.028 329 K CA 0.132 56.128 56.287 -0.486 0.000 1.045 329 K CB -0.943 31.075 32.500 -0.804 0.000 0.902 329 K HN 0.012 nan 8.250 nan 0.000 0.478 330 F N 1.083 120.919 119.950 -0.189 0.000 3.090 330 F HA -0.298 4.229 4.527 0.000 0.000 0.282 330 F C 0.004 176.081 175.800 0.462 0.000 0.923 330 F CA 0.825 58.889 58.000 0.107 0.000 0.977 330 F CB -1.630 37.516 39.000 0.245 0.000 0.954 330 F HN 0.495 nan 8.300 nan 0.000 0.695 331 M N 0.366 120.202 119.600 0.393 0.000 2.181 331 M HA 0.283 4.763 4.480 0.000 0.000 0.323 331 M C -0.224 176.392 176.300 0.526 0.000 1.004 331 M CA -0.474 55.092 55.300 0.443 0.000 0.941 331 M CB 1.479 34.271 32.600 0.320 0.000 1.579 331 M HN -0.003 nan 8.290 nan 0.000 0.427 332 D N 2.984 123.735 120.400 0.585 0.000 2.396 332 D HA 0.202 4.842 4.640 0.000 0.000 0.225 332 D C 0.709 177.197 176.300 0.314 0.000 1.121 332 D CA -0.069 54.217 54.000 0.477 0.000 0.853 332 D CB 1.058 42.045 40.800 0.312 0.000 1.043 332 D HN 0.444 nan 8.370 nan 0.000 0.500 333 K N 2.661 123.238 120.400 0.295 0.000 2.148 333 K HA -0.133 4.187 4.320 0.000 0.000 0.204 333 K C 1.530 178.191 176.600 0.100 0.000 1.050 333 K CA 0.612 57.064 56.287 0.274 0.000 0.942 333 K CB 0.139 32.768 32.500 0.216 0.000 0.724 333 K HN 0.144 nan 8.250 nan 0.000 0.446 334 K N 1.324 121.770 120.400 0.076 0.000 2.057 334 K HA -0.103 4.217 4.320 0.000 0.000 0.207 334 K C 1.937 178.516 176.600 -0.036 0.000 1.049 334 K CA 2.068 58.367 56.287 0.020 0.000 0.931 334 K CB -0.570 31.948 32.500 0.029 0.000 0.714 334 K HN 0.278 nan 8.250 nan 0.000 0.440 335 T N -3.841 110.687 114.554 -0.044 0.000 3.044 335 T HA 0.220 4.570 4.350 0.000 0.000 0.250 335 T C 1.086 175.680 174.700 -0.176 0.000 1.081 335 T CA 0.376 62.422 62.100 -0.090 0.000 1.040 335 T CB -0.089 68.732 68.868 -0.078 0.000 0.962 335 T HN 0.317 nan 8.240 nan 0.000 0.506 336 G N 0.923 109.555 108.800 -0.280 0.000 2.272 336 G HA2 -0.151 3.809 3.960 0.000 0.000 0.280 336 G HA3 -0.151 3.809 3.960 0.000 0.000 0.280 336 G C -0.167 174.596 174.900 -0.229 0.000 1.067 336 G CA 0.052 44.724 45.100 -0.713 0.000 0.902 336 G HN 0.727 nan 8.290 nan 0.000 0.500 337 V N 0.566 120.486 119.914 0.010 0.000 2.495 337 V HA 0.721 4.841 4.120 0.000 0.000 0.298 337 V C 0.391 176.586 176.094 0.167 0.000 1.031 337 V CA -0.557 61.788 62.300 0.075 0.000 0.871 337 V CB 1.950 33.767 31.823 -0.010 0.000 0.988 337 V HN 0.374 nan 8.190 nan 0.000 0.432 338 M N 4.832 124.490 119.600 0.097 0.000 2.043 338 M HA 0.532 5.012 4.480 0.000 0.000 0.322 338 M C -1.261 175.086 176.300 0.077 0.000 0.962 338 M CA -0.125 55.119 55.300 -0.094 0.000 0.927 338 M CB 1.227 33.434 32.600 -0.656 0.000 1.466 338 M HN 0.624 nan 8.290 nan 0.000 0.412 339 D N 2.890 123.504 120.400 0.357 0.000 2.891 339 D HA 0.234 4.874 4.640 0.000 0.000 0.224 339 D C 0.265 176.802 176.300 0.394 0.000 1.321 339 D CA -0.557 53.643 54.000 0.333 0.000 0.929 339 D CB 1.281 42.165 40.800 0.140 0.000 1.551 339 D HN 0.679 nan 8.370 nan 0.000 0.574 340 I N 0.037 120.719 120.570 0.188 0.000 3.176 340 I HA 0.181 4.351 4.170 0.000 0.000 0.275 340 I C 0.474 176.458 176.117 -0.221 0.000 1.298 340 I CA 0.692 61.758 61.300 -0.390 0.000 1.445 340 I CB 0.151 37.805 38.000 -0.575 0.000 1.075 340 I HN 0.208 nan 8.210 nan 0.000 0.482 341 E N 0.572 120.800 120.200 0.047 0.000 2.548 341 E HA 0.117 4.467 4.350 0.000 0.000 0.206 341 E C 1.433 178.101 176.600 0.113 0.000 1.005 341 E CA -0.169 56.290 56.400 0.100 0.000 0.951 341 E CB 0.601 30.330 29.700 0.049 0.000 1.035 341 E HN 0.344 nan 8.360 nan 0.000 0.470 342 L N 0.466 121.747 121.223 0.097 0.000 2.275 342 L HA -0.009 4.331 4.340 0.000 0.000 0.215 342 L C 0.234 176.870 176.870 -0.389 0.000 1.119 342 L CA 1.099 55.765 54.840 -0.289 0.000 0.790 342 L CB 0.144 41.754 42.059 -0.748 0.000 0.919 342 L HN 0.121 nan 8.230 nan 0.000 0.443 343 W N -0.168 121.254 121.300 0.204 0.000 2.478 343 W HA 0.261 4.921 4.660 0.000 0.000 0.318 343 W C 0.334 176.919 176.519 0.110 0.000 1.062 343 W CA -0.910 56.526 57.345 0.150 0.000 1.210 343 W CB 0.704 30.348 29.460 0.307 0.000 1.325 343 W HN -0.125 nan 8.180 nan 0.000 0.496 344 N N 2.423 121.191 118.700 0.114 0.000 3.111 344 N HA -0.030 4.711 4.740 0.000 0.000 0.302 344 N C 0.762 176.284 175.510 0.019 0.000 1.317 344 N CA 0.032 53.119 53.050 0.062 0.000 1.151 344 N CB -0.464 38.019 38.487 -0.006 0.000 1.456 344 N HN 0.281 nan 8.380 nan 0.000 0.547 345 Y N 0.217 120.653 120.300 0.226 0.000 2.256 345 Y HA -0.059 4.491 4.550 0.000 0.000 0.288 345 Y C -0.572 175.447 175.900 0.199 0.000 1.155 345 Y CA 0.999 59.233 58.100 0.223 0.000 1.203 345 Y CB -0.855 37.810 38.460 0.341 0.000 0.980 345 Y HN 0.356 nan 8.280 nan 0.000 0.530 346 P HA -0.140 nan 4.420 nan 0.000 0.220 346 P C 1.215 178.586 177.300 0.118 0.000 1.148 346 P CA 1.890 65.096 63.100 0.177 0.000 0.803 346 P CB -0.052 31.724 31.700 0.127 0.000 0.782 347 A N -0.216 122.656 122.820 0.086 0.000 2.172 347 A HA -0.072 4.248 4.320 0.000 0.000 0.216 347 A C 1.655 179.265 177.584 0.043 0.000 1.154 347 A CA 0.917 52.981 52.037 0.045 0.000 0.701 347 A CB -1.249 17.758 19.000 0.012 0.000 0.789 347 A HN 0.383 nan 8.150 nan 0.000 0.465 348 I N -5.506 115.107 120.570 0.072 0.000 3.877 348 I HA 0.546 4.716 4.170 0.000 0.000 0.332 348 I C 0.911 177.096 176.117 0.114 0.000 1.525 348 I CA 0.170 61.509 61.300 0.064 0.000 1.146 348 I CB -0.110 37.910 38.000 0.033 0.000 1.137 348 I HN 0.174 nan 8.210 nan 0.000 0.424 349 G N 1.712 110.584 108.800 0.119 0.000 2.249 349 G HA2 -0.360 3.600 3.960 0.000 0.000 0.273 349 G HA3 -0.360 3.600 3.960 0.000 0.000 0.273 349 G C -0.279 174.713 174.900 0.154 0.000 1.036 349 G CA 0.465 45.626 45.100 0.103 0.000 0.824 349 G HN 0.685 nan 8.290 nan 0.000 0.504 350 Y N 1.462 121.824 120.300 0.104 0.000 2.402 350 Y HA 0.584 5.134 4.550 0.000 0.000 0.332 350 Y C -0.154 175.819 175.900 0.121 0.000 0.960 350 Y CA -1.288 56.883 58.100 0.118 0.000 1.228 350 Y CB 0.687 39.278 38.460 0.218 0.000 1.120 350 Y HN 0.197 nan 8.280 nan 0.000 0.491 351 N N 6.492 125.075 118.700 -0.195 0.000 2.272 351 N HA 0.493 5.233 4.740 0.000 0.000 0.305 351 N C -1.556 173.800 175.510 -0.257 0.000 1.103 351 N CA -0.666 52.309 53.050 -0.125 0.000 0.791 351 N CB 2.528 40.986 38.487 -0.049 0.000 1.356 351 N HN 0.629 nan 8.380 nan 0.000 0.486 352 L N 2.649 123.796 121.223 -0.127 0.000 2.408 352 L HA 0.352 4.692 4.340 0.000 0.000 0.257 352 L C -1.182 175.661 176.870 -0.046 0.000 1.053 352 L CA -1.098 53.678 54.840 -0.107 0.000 0.922 352 L CB 1.330 43.384 42.059 -0.008 0.000 1.261 352 L HN 0.385 nan 8.230 nan 0.000 0.458 353 P HA -0.087 nan 4.420 nan 0.000 0.241 353 P C 0.416 177.690 177.300 -0.043 0.000 1.191 353 P CA 0.112 63.184 63.100 -0.047 0.000 0.771 353 P CB 0.471 32.137 31.700 -0.057 0.000 0.929 354 Q N 1.211 120.985 119.800 -0.044 0.000 2.274 354 Q HA 0.010 4.350 4.340 0.000 0.000 0.280 354 Q C -0.013 175.976 176.000 -0.019 0.000 1.047 354 Q CA 0.224 56.001 55.803 -0.043 0.000 0.907 354 Q CB 0.391 29.104 28.738 -0.041 0.000 1.171 354 Q HN 0.304 nan 8.270 nan 0.000 0.381 355 Q N 2.570 122.353 119.800 -0.029 0.000 2.318 355 Q HA 0.039 4.379 4.340 0.000 0.000 0.222 355 Q C 0.646 176.630 176.000 -0.025 0.000 1.003 355 Q CA -0.354 55.430 55.803 -0.031 0.000 0.936 355 Q CB 0.877 29.597 28.738 -0.031 0.000 1.204 355 Q HN 0.635 nan 8.270 nan 0.000 0.524 356 K N 0.817 121.183 120.400 -0.055 0.000 2.020 356 K HA -0.272 4.048 4.320 0.000 0.000 0.212 356 K C 1.876 178.486 176.600 0.017 0.000 1.050 356 K CA 1.793 58.046 56.287 -0.056 0.000 0.929 356 K CB -0.323 32.111 32.500 -0.110 0.000 0.714 356 K HN 0.707 nan 8.250 nan 0.000 0.443 357 A N 0.423 123.249 122.820 0.009 0.000 1.908 357 A HA -0.173 4.147 4.320 0.000 0.000 0.218 357 A C 2.180 179.793 177.584 0.048 0.000 1.181 357 A CA 2.290 54.334 52.037 0.012 0.000 0.627 357 A CB -0.658 18.323 19.000 -0.032 0.000 0.818 357 A HN 0.409 nan 8.150 nan 0.000 0.445 358 S N -0.856 114.882 115.700 0.063 0.000 2.406 358 S HA -0.079 4.391 4.470 0.000 0.000 0.228 358 S C 2.009 176.729 174.600 0.199 0.000 1.020 358 S CA 0.951 59.240 58.200 0.147 0.000 0.965 358 S CB -0.256 62.971 63.200 0.045 0.000 0.798 358 S HN 0.589 nan 8.310 nan 0.000 0.488 359 R N 0.688 121.263 120.500 0.125 0.000 2.096 359 R HA 0.011 4.351 4.340 0.000 0.000 0.235 359 R C 2.063 178.464 176.300 0.169 0.000 1.127 359 R CA 1.202 57.398 56.100 0.161 0.000 0.968 359 R CB -0.480 29.907 30.300 0.144 0.000 0.861 359 R HN 0.416 nan 8.270 nan 0.000 0.440 360 I N 0.215 120.858 120.570 0.121 0.000 2.202 360 I HA -0.249 3.921 4.170 0.000 0.000 0.242 360 I C 2.446 178.582 176.117 0.033 0.000 1.091 360 I CA 1.283 62.615 61.300 0.052 0.000 1.368 360 I CB -0.247 37.764 38.000 0.019 0.000 1.058 360 I HN 0.103 nan 8.210 nan 0.000 0.410 361 R N -0.136 120.401 120.500 0.062 0.000 2.115 361 R HA -0.143 4.197 4.340 0.000 0.000 0.230 361 R C 1.307 177.540 176.300 -0.111 0.000 1.111 361 R CA 1.253 57.341 56.100 -0.019 0.000 0.976 361 R CB -0.206 30.087 30.300 -0.011 0.000 0.870 361 R HN 0.335 nan 8.270 nan 0.000 0.445 362 Y N -0.327 120.004 120.300 0.052 0.000 2.537 362 Y HA 0.067 4.617 4.550 0.000 0.000 0.303 362 Y C 0.382 176.382 175.900 0.167 0.000 1.176 362 Y CA 0.076 58.228 58.100 0.086 0.000 1.273 362 Y CB -0.295 38.201 38.460 0.061 0.000 1.110 362 Y HN 0.172 nan 8.280 nan 0.000 0.518 363 H N -0.388 118.727 119.070 0.075 0.000 3.080 363 H HA -0.216 4.340 4.556 -0.000 0.000 0.254 363 H C 1.457 176.843 175.328 0.097 0.000 1.179 363 H CA 1.223 57.306 56.048 0.058 0.000 1.144 363 H CB -0.870 28.913 29.762 0.034 0.000 1.261 363 H HN 0.517 nan 8.280 nan 0.000 0.333 364 E N 0.130 120.488 120.200 0.265 0.000 2.166 364 E HA 0.186 4.536 4.350 0.000 0.000 0.192 364 E C 0.332 177.128 176.600 0.327 0.000 0.967 364 E CA 0.949 57.513 56.400 0.273 0.000 0.840 364 E CB 0.463 30.310 29.700 0.244 0.000 0.795 364 E HN 0.228 nan 8.360 nan 0.000 0.470 365 S N -0.507 115.341 115.700 0.246 0.000 2.548 365 S HA 0.758 5.228 4.470 0.000 0.000 0.286 365 S C -1.265 173.282 174.600 -0.088 0.000 1.098 365 S CA -0.748 57.622 58.200 0.283 0.000 0.930 365 S CB 0.515 64.043 63.200 0.546 0.000 1.070 365 S HN 0.301 nan 8.310 nan 0.000 0.480 366 L N 0.447 121.417 121.223 -0.422 0.000 2.838 366 L HA 0.650 4.990 4.340 0.000 0.000 0.266 366 L C -1.379 175.174 176.870 -0.527 0.000 1.040 366 L CA -1.225 53.298 54.840 -0.529 0.000 0.906 366 L CB 1.679 43.506 42.059 -0.386 0.000 1.501 366 L HN 0.549 nan 8.230 nan 0.000 0.407 367 M N 1.468 120.770 119.600 -0.497 0.000 2.185 367 M HA 0.286 4.766 4.480 0.000 0.000 0.357 367 M C 0.502 176.745 176.300 -0.095 0.000 1.260 367 M CA 0.192 55.369 55.300 -0.205 0.000 1.124 367 M CB 1.344 33.839 32.600 -0.176 0.000 1.600 367 M HN 0.931 nan 8.290 nan 0.000 0.467 368 T N -1.259 113.309 114.554 0.023 0.000 2.966 368 T HA 0.570 4.920 4.350 0.000 0.000 0.254 368 T C 0.227 174.965 174.700 0.064 0.000 0.961 368 T CA 0.008 62.134 62.100 0.043 0.000 0.915 368 T CB 0.518 69.455 68.868 0.114 0.000 1.186 368 T HN 0.709 nan 8.240 nan 0.000 0.505 369 A N 0.451 123.302 122.820 0.052 0.000 2.606 369 A HA 0.903 5.224 4.320 0.000 0.000 0.293 369 A C -1.169 176.320 177.584 -0.157 0.000 1.082 369 A CA -0.632 51.402 52.037 -0.004 0.000 0.685 369 A CB 1.142 20.158 19.000 0.027 0.000 1.284 369 A HN 0.847 nan 8.150 nan 0.000 0.408 370 A N 1.153 123.832 122.820 -0.234 0.000 2.324 370 A HA 0.887 5.207 4.320 0.000 0.000 0.330 370 A C -0.222 176.995 177.584 -0.611 0.000 1.165 370 A CA -0.349 51.346 52.037 -0.569 0.000 0.813 370 A CB 0.580 19.177 19.000 -0.671 0.000 1.197 370 A HN 0.907 nan 8.150 nan 0.000 0.484 371 M N 0.800 119.867 119.600 -0.887 0.000 3.079 371 M HA 0.521 5.001 4.480 0.000 0.000 0.277 371 M C -1.490 174.616 176.300 -0.324 0.000 1.317 371 M CA -0.407 54.526 55.300 -0.613 0.000 0.793 371 M CB 1.845 34.029 32.600 -0.692 0.000 1.690 371 M HN 0.491 nan 8.290 nan 0.000 0.451 372 L N 1.466 122.745 121.223 0.093 0.000 2.362 372 L HA 0.596 4.936 4.340 0.000 0.000 0.275 372 L C -1.175 175.875 176.870 0.301 0.000 0.998 372 L CA -0.649 54.334 54.840 0.238 0.000 0.820 372 L CB 2.132 44.264 42.059 0.123 0.000 1.270 372 L HN 0.534 nan 8.230 nan 0.000 0.415 373 I N 2.225 122.911 120.570 0.193 0.000 2.325 373 I HA 0.140 4.310 4.170 0.000 0.000 0.291 373 I C 0.948 177.055 176.117 -0.016 0.000 1.019 373 I CA 0.056 61.333 61.300 -0.038 0.000 1.302 373 I CB 1.635 39.472 38.000 -0.272 0.000 1.401 373 I HN 0.705 nan 8.210 nan 0.000 0.485 374 T N 0.917 115.442 114.554 -0.049 0.000 3.085 374 T HA 0.486 4.836 4.350 0.000 0.000 0.264 374 T C 0.369 175.008 174.700 -0.102 0.000 1.019 374 T CA -0.272 61.798 62.100 -0.051 0.000 0.910 374 T CB 0.432 69.284 68.868 -0.027 0.000 1.059 374 T HN 0.761 nan 8.240 nan 0.000 0.542 375 G N 0.140 108.843 108.800 -0.162 0.000 2.466 375 G HA2 0.511 4.471 3.960 0.000 0.000 0.291 375 G HA3 0.511 4.471 3.960 0.000 0.000 0.291 375 G C -1.160 173.634 174.900 -0.178 0.000 1.460 375 G CA -0.218 44.775 45.100 -0.179 0.000 0.791 375 G HN 1.036 nan 8.290 nan 0.000 0.505 376 C N -1.325 117.964 119.300 -0.017 0.000 3.320 376 C HA 0.896 5.357 4.460 0.000 0.000 0.335 376 C C -1.131 173.996 174.990 0.229 0.000 1.430 376 C CA -1.115 57.920 59.018 0.028 0.000 1.271 376 C CB 1.107 28.729 27.740 -0.196 0.000 1.609 376 C HN 1.268 nan 8.230 nan 0.000 0.457 377 H N 0.070 119.148 119.070 0.012 0.000 2.708 377 H HA 0.719 5.275 4.556 0.000 0.000 0.320 377 H C -0.903 174.362 175.328 -0.106 0.000 0.991 377 H CA -0.198 55.835 56.048 -0.026 0.000 1.243 377 H CB 1.405 31.116 29.762 -0.085 0.000 1.446 377 H HN 0.764 nan 8.280 nan 0.000 0.502 378 V N 4.577 124.287 119.914 -0.342 0.000 2.439 378 V HA 0.060 4.180 4.120 0.000 0.000 0.282 378 V C 0.336 176.239 176.094 -0.319 0.000 1.039 378 V CA -0.852 61.296 62.300 -0.253 0.000 0.913 378 V CB 1.207 32.928 31.823 -0.170 0.000 0.983 378 V HN 0.857 nan 8.190 nan 0.000 0.460 379 D N 3.262 123.556 120.400 -0.178 0.000 2.472 379 D HA -0.083 4.557 4.640 0.000 0.000 0.248 379 D C 0.914 177.138 176.300 -0.126 0.000 1.174 379 D CA 0.359 54.283 54.000 -0.128 0.000 0.883 379 D CB 0.567 41.333 40.800 -0.056 0.000 1.149 379 D HN 0.716 nan 8.370 nan 0.000 0.488 380 E N 2.867 122.994 120.200 -0.121 0.000 3.400 380 E HA -0.033 4.317 4.350 0.000 0.000 0.290 380 E C -0.555 176.015 176.600 -0.050 0.000 1.464 380 E CA 0.272 56.622 56.400 -0.084 0.000 1.555 380 E CB -0.088 29.581 29.700 -0.052 0.000 1.262 380 E HN 0.369 nan 8.360 nan 0.000 0.452 381 T N -0.941 113.582 114.554 -0.052 0.000 2.696 381 T HA 0.151 4.501 4.350 0.000 0.000 0.291 381 T C -0.727 173.950 174.700 -0.038 0.000 1.095 381 T CA -0.616 61.463 62.100 -0.035 0.000 1.026 381 T CB 1.753 70.604 68.868 -0.027 0.000 1.390 381 T HN -0.128 nan 8.240 nan 0.000 0.513 382 S N 1.343 117.026 115.700 -0.028 0.000 3.072 382 S HA 0.390 4.861 4.470 0.000 0.000 0.306 382 S C -0.209 174.374 174.600 -0.027 0.000 1.207 382 S CA 0.096 58.280 58.200 -0.027 0.000 1.008 382 S CB -0.831 62.358 63.200 -0.018 0.000 1.390 382 S HN 0.386 nan 8.310 nan 0.000 0.523 383 K N 1.510 121.887 120.400 -0.038 0.000 1.944 383 K HA 0.551 4.871 4.320 0.000 0.000 0.252 383 K C -0.922 175.655 176.600 -0.040 0.000 0.834 383 K CA -0.876 55.390 56.287 -0.034 0.000 0.691 383 K CB 0.506 32.984 32.500 -0.035 0.000 1.738 383 K HN 0.334 nan 8.250 nan 0.000 0.540 384 L N 0.769 121.971 121.223 -0.036 0.000 2.365 384 L HA 0.621 4.961 4.340 0.000 0.000 0.267 384 L C -2.412 174.418 176.870 -0.067 0.000 1.033 384 L CA -2.186 52.634 54.840 -0.033 0.000 0.802 384 L CB 0.478 42.534 42.059 -0.006 0.000 1.267 384 L HN 0.340 nan 8.230 nan 0.000 0.457 385 P HA 0.207 nan 4.420 nan 0.000 0.280 385 P C -0.150 177.054 177.300 -0.161 0.000 1.244 385 P CA -0.243 62.743 63.100 -0.189 0.000 0.784 385 P CB 1.707 33.233 31.700 -0.291 0.000 0.913 386 L N 2.139 123.266 121.223 -0.160 0.000 2.537 386 L HA 0.246 4.586 4.340 0.000 0.000 0.224 386 L C 1.151 177.969 176.870 -0.086 0.000 1.065 386 L CA 0.431 55.230 54.840 -0.067 0.000 0.860 386 L CB -0.113 41.950 42.059 0.007 0.000 1.086 386 L HN 0.510 nan 8.230 nan 0.000 0.482 387 R N -1.827 118.549 120.500 -0.207 0.000 2.690 387 R HA 0.488 4.829 4.340 0.000 0.000 0.269 387 R C -1.972 174.176 176.300 -0.255 0.000 1.037 387 R CA -0.848 55.194 56.100 -0.097 0.000 0.877 387 R CB 0.938 31.287 30.300 0.082 0.000 1.255 387 R HN -0.272 nan 8.270 nan 0.000 0.467 388 Y N -0.116 120.266 120.300 0.136 0.000 2.524 388 Y HA 0.535 5.086 4.550 0.000 0.000 0.344 388 Y C 0.018 175.796 175.900 -0.204 0.000 1.012 388 Y CA -1.115 56.945 58.100 -0.068 0.000 1.068 388 Y CB 2.256 40.566 38.460 -0.250 0.000 1.249 388 Y HN 0.409 nan 8.280 nan 0.000 0.468 389 R N 1.649 121.848 120.500 -0.500 0.000 2.265 389 R HA 0.723 5.063 4.340 0.000 0.000 0.319 389 R C -1.874 174.304 176.300 -0.204 0.000 1.006 389 R CA -0.418 55.276 56.100 -0.677 0.000 0.880 389 R CB 0.777 30.325 30.300 -1.253 0.000 1.077 389 R HN 0.591 nan 8.270 nan 0.000 0.454 390 V N 4.235 124.132 119.914 -0.028 0.000 2.604 390 V HA 0.378 4.498 4.120 0.000 0.000 0.305 390 V C -0.625 175.531 176.094 0.104 0.000 1.043 390 V CA -0.714 61.635 62.300 0.082 0.000 0.888 390 V CB 2.015 33.932 31.823 0.157 0.000 0.995 390 V HN 0.850 nan 8.190 nan 0.000 0.429 391 E N 3.255 123.508 120.200 0.089 0.000 2.288 391 E HA 0.617 4.968 4.350 0.000 0.000 0.268 391 E C -1.112 175.467 176.600 -0.035 0.000 0.885 391 E CA -0.745 55.696 56.400 0.067 0.000 0.767 391 E CB 2.618 32.403 29.700 0.142 0.000 1.220 391 E HN 0.896 nan 8.360 nan 0.000 0.427 392 N N -1.367 117.165 118.700 -0.280 0.000 3.387 392 N HA 0.140 4.880 4.740 0.000 0.000 0.322 392 N C -0.073 174.804 175.510 -1.055 0.000 1.588 392 N CA -0.658 52.023 53.050 -0.614 0.000 0.778 392 N CB 0.423 38.320 38.487 -0.983 0.000 1.883 392 N HN 0.270 nan 8.380 nan 0.000 0.628 393 S N -2.379 112.678 115.700 -1.071 0.000 2.575 393 S HA 0.081 4.551 4.470 0.000 0.000 0.215 393 S C 0.207 174.643 174.600 -0.273 0.000 0.966 393 S CA -0.436 57.235 58.200 -0.881 0.000 0.911 393 S CB -0.567 62.300 63.200 -0.554 0.000 0.780 393 S HN 0.548 nan 8.310 nan 0.000 0.514 394 W N 2.620 123.769 121.300 -0.250 0.000 2.421 394 W HA 0.396 5.056 4.660 -0.000 0.000 0.270 394 W C 1.389 177.852 176.519 -0.093 0.000 1.233 394 W CA 0.515 57.784 57.345 -0.127 0.000 1.226 394 W CB -1.554 27.876 29.460 -0.050 0.000 1.121 394 W HN 0.631 nan 8.180 nan 0.000 0.579 395 G N -0.517 108.335 108.800 0.087 0.000 2.587 395 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 395 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 395 G C 0.434 175.377 174.900 0.072 0.000 1.236 395 G CA -0.403 44.727 45.100 0.049 0.000 0.820 395 G HN 0.054 nan 8.290 nan 0.000 0.645 396 K N -0.472 119.954 120.400 0.044 0.000 2.442 396 K HA -0.070 4.250 4.320 0.000 0.000 0.198 396 K C 1.586 178.216 176.600 0.050 0.000 1.044 396 K CA 1.032 57.346 56.287 0.045 0.000 0.948 396 K CB 0.061 32.580 32.500 0.031 0.000 0.762 396 K HN 0.500 nan 8.250 nan 0.000 0.472 397 D N 0.709 121.144 120.400 0.057 0.000 2.224 397 D HA -0.052 4.588 4.640 0.000 0.000 0.205 397 D C 0.464 176.807 176.300 0.070 0.000 0.965 397 D CA 0.535 54.565 54.000 0.049 0.000 0.852 397 D CB 0.343 41.165 40.800 0.037 0.000 0.947 397 D HN 0.006 nan 8.370 nan 0.000 0.494 398 S N -1.333 114.450 115.700 0.138 0.000 2.654 398 S HA 0.543 5.013 4.470 0.000 0.000 0.283 398 S C 0.520 175.203 174.600 0.138 0.000 1.180 398 S CA 0.269 58.595 58.200 0.211 0.000 1.021 398 S CB 1.258 64.725 63.200 0.446 0.000 1.018 398 S HN 0.476 nan 8.310 nan 0.000 0.532 399 G N 2.841 111.623 108.800 -0.031 0.000 2.601 399 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 399 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 399 G C -0.374 174.395 174.900 -0.218 0.000 1.289 399 G CA 0.336 45.156 45.100 -0.465 0.000 0.920 399 G HN 0.909 nan 8.290 nan 0.000 0.571 400 K N 0.994 121.261 120.400 -0.221 0.000 2.184 400 K HA 0.355 4.676 4.320 0.000 0.000 0.259 400 K C 0.578 177.156 176.600 -0.036 0.000 1.119 400 K CA 0.590 56.819 56.287 -0.097 0.000 0.991 400 K CB -0.403 32.051 32.500 -0.076 0.000 1.522 400 K HN 0.681 nan 8.250 nan 0.000 0.405 401 D N 3.016 123.406 120.400 -0.016 0.000 2.870 401 D HA -0.186 4.454 4.640 0.000 0.000 0.228 401 D C 0.517 176.835 176.300 0.030 0.000 1.147 401 D CA 1.429 55.436 54.000 0.011 0.000 0.757 401 D CB -0.826 39.982 40.800 0.014 0.000 1.091 401 D HN 1.017 nan 8.370 nan 0.000 0.429 402 G N -1.407 107.417 108.800 0.040 0.000 2.241 402 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 402 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 402 G C 0.100 175.079 174.900 0.132 0.000 0.998 402 G CA 0.443 45.599 45.100 0.092 0.000 0.621 402 G HN 0.375 nan 8.290 nan 0.000 0.519 403 L N 0.591 121.854 121.223 0.066 0.000 2.334 403 L HA 0.790 5.130 4.340 0.000 0.000 0.277 403 L C -0.043 176.850 176.870 0.039 0.000 1.075 403 L CA -1.235 53.667 54.840 0.104 0.000 0.804 403 L CB 0.877 42.980 42.059 0.074 0.000 1.174 403 L HN 0.154 nan 8.230 nan 0.000 0.438 404 Y N 1.173 121.493 120.300 0.033 0.000 2.509 404 Y HA 0.669 5.219 4.550 0.000 0.000 0.341 404 Y C -0.189 175.753 175.900 0.070 0.000 1.038 404 Y CA -0.863 57.268 58.100 0.051 0.000 1.089 404 Y CB 2.191 40.670 38.460 0.032 0.000 1.241 404 Y HN 0.249 nan 8.280 nan 0.000 0.468 405 V N 5.217 125.267 119.914 0.226 0.000 2.540 405 V HA 0.627 4.747 4.120 0.000 0.000 0.302 405 V C -1.081 175.128 176.094 0.191 0.000 1.035 405 V CA -0.729 61.722 62.300 0.253 0.000 0.873 405 V CB 1.441 33.436 31.823 0.287 0.000 0.992 405 V HN 0.849 nan 8.190 nan 0.000 0.428 406 M N 6.715 126.436 119.600 0.201 0.000 2.321 406 M HA 0.601 5.081 4.480 0.000 0.000 0.315 406 M C -0.016 176.449 176.300 0.275 0.000 1.052 406 M CA -0.295 55.102 55.300 0.163 0.000 0.936 406 M CB 2.036 34.707 32.600 0.118 0.000 1.639 406 M HN 0.859 nan 8.290 nan 0.000 0.433 407 T N 0.718 115.437 114.554 0.276 0.000 2.828 407 T HA 0.159 4.509 4.350 0.000 0.000 0.290 407 T C 0.644 175.575 174.700 0.385 0.000 1.019 407 T CA -0.347 61.916 62.100 0.272 0.000 1.031 407 T CB 1.277 70.281 68.868 0.226 0.000 1.001 407 T HN 0.837 nan 8.240 nan 0.000 0.531 408 Q N 0.844 120.817 119.800 0.288 0.000 2.124 408 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 408 Q C 2.101 178.307 176.000 0.343 0.000 0.977 408 Q CA 1.930 57.954 55.803 0.368 0.000 0.850 408 Q CB -0.435 28.422 28.738 0.198 0.000 0.901 408 Q HN 0.794 nan 8.270 nan 0.000 0.429 409 K N -0.956 119.588 120.400 0.240 0.000 2.097 409 K HA -0.173 4.147 4.320 0.000 0.000 0.206 409 K C 1.895 178.614 176.600 0.198 0.000 1.049 409 K CA 1.392 57.781 56.287 0.171 0.000 0.933 409 K CB -0.773 31.797 32.500 0.116 0.000 0.717 409 K HN 0.393 nan 8.250 nan 0.000 0.442 410 Y N -0.165 120.257 120.300 0.204 0.000 2.181 410 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 410 Y C 1.874 177.906 175.900 0.220 0.000 1.146 410 Y CA 1.990 60.243 58.100 0.256 0.000 1.164 410 Y CB -0.521 38.109 38.460 0.283 0.000 0.982 410 Y HN 0.174 nan 8.280 nan 0.000 0.515 411 F N 1.248 121.367 119.950 0.281 0.000 2.134 411 F HA -0.186 4.341 4.527 0.000 0.000 0.299 411 F C 2.106 177.866 175.800 -0.067 0.000 1.097 411 F CA 2.233 60.278 58.000 0.075 0.000 1.264 411 F CB -0.518 38.461 39.000 -0.035 0.000 1.001 411 F HN 0.142 nan 8.300 nan 0.000 0.479 412 E N -0.516 119.637 120.200 -0.078 0.000 2.153 412 E HA -0.177 4.173 4.350 0.000 0.000 0.194 412 E C 1.901 178.287 176.600 -0.356 0.000 0.988 412 E CA 1.312 57.573 56.400 -0.231 0.000 0.811 412 E CB -0.072 29.600 29.700 -0.045 0.000 0.746 412 E HN 0.464 nan 8.360 nan 0.000 0.466 413 E N -0.735 119.250 120.200 -0.359 0.000 2.290 413 E HA 0.011 4.361 4.350 0.000 0.000 0.197 413 E C 0.756 176.752 176.600 -1.007 0.000 0.948 413 E CA 0.649 56.710 56.400 -0.566 0.000 0.895 413 E CB 0.304 29.759 29.700 -0.408 0.000 0.865 413 E HN 0.328 nan 8.360 nan 0.000 0.486 414 Y N -0.756 119.191 120.300 -0.588 0.000 2.588 414 Y HA 0.227 4.777 4.550 0.000 0.000 0.247 414 Y C 0.396 175.974 175.900 -0.536 0.000 1.157 414 Y CA -0.481 57.274 58.100 -0.574 0.000 1.215 414 Y CB 0.726 38.784 38.460 -0.670 0.000 1.245 414 Y HN -0.091 nan 8.280 nan 0.000 0.534 415 C N -0.468 118.465 119.300 -0.612 0.000 2.486 415 C HA 0.494 4.954 4.460 0.000 0.000 0.348 415 C C 0.743 175.210 174.990 -0.872 0.000 1.203 415 C CA -0.254 58.554 59.018 -0.350 0.000 1.911 415 C CB 0.748 28.416 27.740 -0.120 0.000 2.340 415 C HN 0.449 nan 8.230 nan 0.000 0.511 416 F N -0.799 119.109 119.950 -0.069 0.000 2.244 416 F HA 0.268 4.795 4.527 0.000 0.000 0.272 416 F C 0.674 176.411 175.800 -0.105 0.000 0.882 416 F CA -0.168 57.754 58.000 -0.130 0.000 1.101 416 F CB -0.096 38.836 39.000 -0.113 0.000 1.097 416 F HN 0.470 nan 8.300 nan 0.000 0.762 417 Q N 2.494 122.426 119.800 0.219 0.000 2.274 417 Q HA 0.636 4.976 4.340 0.000 0.000 0.260 417 Q C -0.956 175.229 176.000 0.307 0.000 0.974 417 Q CA -0.673 55.244 55.803 0.190 0.000 0.876 417 Q CB 2.398 31.243 28.738 0.178 0.000 1.297 417 Q HN 0.474 nan 8.270 nan 0.000 0.446 418 I N -0.605 120.131 120.570 0.276 0.000 3.042 418 I HA 0.703 4.873 4.170 0.000 0.000 0.310 418 I C -1.233 175.011 176.117 0.211 0.000 1.117 418 I CA -1.226 60.257 61.300 0.303 0.000 1.003 418 I CB 2.256 40.404 38.000 0.246 0.000 1.228 418 I HN 0.297 nan 8.210 nan 0.000 0.443 419 V N 4.206 124.199 119.914 0.131 0.000 2.487 419 V HA 0.683 4.803 4.120 0.000 0.000 0.298 419 V C 0.055 176.090 176.094 -0.099 0.000 1.028 419 V CA -0.426 61.810 62.300 -0.107 0.000 0.860 419 V CB 1.632 33.136 31.823 -0.533 0.000 0.991 419 V HN 0.722 nan 8.190 nan 0.000 0.427 420 V N 0.648 120.499 119.914 -0.105 0.000 3.167 420 V HA 0.732 4.852 4.120 0.000 0.000 0.310 420 V C -0.954 175.075 176.094 -0.109 0.000 1.207 420 V CA -0.984 61.273 62.300 -0.072 0.000 1.059 420 V CB 2.398 34.212 31.823 -0.015 0.000 1.079 420 V HN 0.637 nan 8.190 nan 0.000 0.446 421 D N 0.606 120.960 120.400 -0.076 0.000 2.255 421 D HA 0.354 4.994 4.640 0.000 0.000 0.249 421 D C 0.907 177.160 176.300 -0.079 0.000 1.078 421 D CA -0.188 53.764 54.000 -0.080 0.000 0.896 421 D CB 2.230 43.002 40.800 -0.047 0.000 1.194 421 D HN 0.640 nan 8.370 nan 0.000 0.429 422 I N 2.650 123.153 120.570 -0.111 0.000 2.248 422 I HA -0.278 3.892 4.170 0.000 0.000 0.248 422 I C 1.412 177.510 176.117 -0.030 0.000 1.107 422 I CA 1.627 62.866 61.300 -0.101 0.000 1.373 422 I CB -0.354 37.571 38.000 -0.125 0.000 1.055 422 I HN 0.371 nan 8.210 nan 0.000 0.418 423 N N -0.030 118.655 118.700 -0.025 0.000 2.520 423 N HA -0.141 4.599 4.740 0.000 0.000 0.185 423 N C 1.177 176.688 175.510 0.001 0.000 1.068 423 N CA 0.641 53.688 53.050 -0.007 0.000 0.911 423 N CB -0.041 38.441 38.487 -0.008 0.000 0.961 423 N HN 0.559 nan 8.380 nan 0.000 0.446 424 E N 0.274 120.472 120.200 -0.002 0.000 2.478 424 E HA 0.092 4.442 4.350 0.000 0.000 0.194 424 E C 0.108 176.721 176.600 0.022 0.000 1.045 424 E CA 0.062 56.466 56.400 0.007 0.000 0.868 424 E CB 0.443 30.144 29.700 0.002 0.000 0.885 424 E HN 0.295 nan 8.360 nan 0.000 0.505 425 L N 1.744 122.986 121.223 0.032 0.000 2.439 425 L HA 0.283 4.623 4.340 0.000 0.000 0.261 425 L C -2.088 174.813 176.870 0.051 0.000 1.153 425 L CA -2.151 52.723 54.840 0.057 0.000 0.808 425 L CB 0.159 42.276 42.059 0.096 0.000 1.126 425 L HN -0.226 nan 8.230 nan 0.000 0.460 426 P HA 0.130 nan 4.420 nan 0.000 0.274 426 P C -0.054 177.275 177.300 0.049 0.000 1.231 426 P CA -0.360 62.765 63.100 0.042 0.000 0.790 426 P CB 0.663 32.386 31.700 0.038 0.000 0.951 427 K N 1.267 121.691 120.400 0.039 0.000 2.113 427 K HA -0.218 4.102 4.320 0.000 0.000 0.208 427 K C 1.369 177.996 176.600 0.046 0.000 1.047 427 K CA 1.736 58.048 56.287 0.042 0.000 0.928 427 K CB -0.133 32.386 32.500 0.031 0.000 0.716 427 K HN 0.507 nan 8.250 nan 0.000 0.446 428 E N 0.707 120.930 120.200 0.038 0.000 2.274 428 E HA -0.102 4.248 4.350 0.000 0.000 0.194 428 E C 1.726 178.349 176.600 0.038 0.000 0.996 428 E CA 0.731 57.150 56.400 0.033 0.000 0.840 428 E CB -0.148 29.567 29.700 0.025 0.000 0.772 428 E HN 0.254 nan 8.360 nan 0.000 0.491 429 L N 0.105 121.363 121.223 0.058 0.000 2.168 429 L HA 0.128 4.468 4.340 0.000 0.000 0.203 429 L C 2.372 179.329 176.870 0.144 0.000 1.078 429 L CA 0.785 55.671 54.840 0.076 0.000 0.780 429 L CB -0.504 41.614 42.059 0.098 0.000 0.939 429 L HN 0.190 nan 8.230 nan 0.000 0.451 430 A N 0.723 123.643 122.820 0.165 0.000 1.940 430 A HA -0.231 4.089 4.320 0.000 0.000 0.219 430 A C 2.468 180.171 177.584 0.200 0.000 1.176 430 A CA 2.116 54.287 52.037 0.224 0.000 0.631 430 A CB -0.697 18.378 19.000 0.124 0.000 0.814 430 A HN 0.533 nan 8.150 nan 0.000 0.446 431 S N -0.327 115.436 115.700 0.105 0.000 2.469 431 S HA -0.116 4.354 4.470 0.000 0.000 0.238 431 S C 1.676 176.300 174.600 0.039 0.000 0.998 431 S CA 1.136 59.378 58.200 0.070 0.000 0.957 431 S CB -0.209 63.014 63.200 0.038 0.000 0.764 431 S HN 0.496 nan 8.310 nan 0.000 0.514 432 K N 0.744 121.136 120.400 -0.013 0.000 2.147 432 K HA 0.040 4.360 4.320 0.000 0.000 0.205 432 K C 1.365 177.841 176.600 -0.206 0.000 1.049 432 K CA 1.027 57.218 56.287 -0.160 0.000 0.936 432 K CB -0.472 31.839 32.500 -0.315 0.000 0.722 432 K HN 0.534 nan 8.250 nan 0.000 0.446 433 F N 0.666 120.625 119.950 0.015 0.000 2.387 433 F HA -0.070 4.457 4.527 0.000 0.000 0.294 433 F C 2.615 178.419 175.800 0.006 0.000 1.093 433 F CA 1.284 59.291 58.000 0.011 0.000 1.420 433 F CB -0.619 38.389 39.000 0.014 0.000 1.086 433 F HN 0.065 nan 8.300 nan 0.000 0.531 434 T N -3.019 111.653 114.554 0.198 0.000 3.009 434 T HA 0.007 4.357 4.350 0.000 0.000 0.258 434 T C 1.096 175.834 174.700 0.064 0.000 1.063 434 T CA 0.467 62.634 62.100 0.112 0.000 1.139 434 T CB -0.685 68.237 68.868 0.089 0.000 0.890 434 T HN 0.100 nan 8.240 nan 0.000 0.471 435 S N 1.465 117.194 115.700 0.047 0.000 2.409 435 S HA 0.512 4.982 4.470 0.000 0.000 0.308 435 S C 1.150 175.758 174.600 0.014 0.000 1.080 435 S CA -0.488 57.727 58.200 0.024 0.000 1.081 435 S CB 0.448 63.657 63.200 0.015 0.000 1.009 435 S HN 0.486 nan 8.310 nan 0.000 0.502 436 G N 3.307 112.117 108.800 0.015 0.000 3.311 436 G HA2 -0.057 3.903 3.960 0.000 0.000 0.207 436 G HA3 -0.057 3.903 3.960 0.000 0.000 0.207 436 G C 0.834 175.732 174.900 -0.004 0.000 1.195 436 G CA -0.080 45.025 45.100 0.007 0.000 1.429 436 G HN 0.814 nan 8.290 nan 0.000 0.523 437 K N -0.364 120.031 120.400 -0.009 0.000 2.276 437 K HA 0.077 4.398 4.320 0.000 0.000 0.198 437 K C 0.381 176.966 176.600 -0.024 0.000 1.052 437 K CA -0.089 56.189 56.287 -0.014 0.000 0.984 437 K CB 0.402 32.895 32.500 -0.012 0.000 0.836 437 K HN 0.132 nan 8.250 nan 0.000 0.490 438 E N 2.565 122.744 120.200 -0.036 0.000 2.417 438 E HA -0.036 4.314 4.350 0.000 0.000 0.261 438 E C -0.638 175.933 176.600 -0.048 0.000 1.000 438 E CA 0.425 56.794 56.400 -0.052 0.000 0.919 438 E CB 0.639 30.286 29.700 -0.088 0.000 0.955 438 E HN 0.170 nan 8.360 nan 0.000 0.455 439 E N 5.182 125.354 120.200 -0.046 0.000 2.081 439 E HA 0.214 4.564 4.350 0.000 0.000 0.276 439 E C -2.107 174.460 176.600 -0.056 0.000 0.950 439 E CA -2.051 54.323 56.400 -0.044 0.000 0.776 439 E CB 0.852 30.530 29.700 -0.036 0.000 1.094 439 E HN 0.200 nan 8.360 nan 0.000 0.402 440 P HA 0.141 nan 4.420 nan 0.000 0.274 440 P C -0.267 176.983 177.300 -0.084 0.000 1.237 440 P CA -0.198 62.857 63.100 -0.075 0.000 0.793 440 P CB 1.058 32.714 31.700 -0.074 0.000 0.977 441 I N 1.336 121.839 120.570 -0.111 0.000 2.396 441 I HA 0.093 4.263 4.170 0.000 0.000 0.289 441 I C 0.202 176.225 176.117 -0.157 0.000 1.056 441 I CA -0.588 60.624 61.300 -0.147 0.000 1.365 441 I CB 0.956 38.808 38.000 -0.247 0.000 1.407 441 I HN 0.011 nan 8.210 nan 0.000 0.509 442 V N 8.052 127.888 119.914 -0.129 0.000 2.383 442 V HA 0.361 4.481 4.120 0.000 0.000 0.275 442 V C 0.281 176.285 176.094 -0.149 0.000 1.036 442 V CA -0.477 61.746 62.300 -0.129 0.000 0.889 442 V CB 1.169 32.929 31.823 -0.106 0.000 0.985 442 V HN 0.484 nan 8.190 nan 0.000 0.459 443 L N 6.496 127.618 121.223 -0.168 0.000 2.352 443 L HA 0.564 4.904 4.340 0.000 0.000 0.269 443 L C -2.343 174.344 176.870 -0.305 0.000 1.034 443 L CA -2.070 52.654 54.840 -0.194 0.000 0.806 443 L CB 1.916 43.887 42.059 -0.148 0.000 1.244 443 L HN 0.385 nan 8.230 nan 0.000 0.447 444 P HA 0.063 nan 4.420 nan 0.000 0.270 444 P C 0.922 177.708 177.300 -0.856 0.000 1.223 444 P CA -0.134 62.420 63.100 -0.911 0.000 0.785 444 P CB 0.881 31.593 31.700 -1.647 0.000 0.923 445 I N 1.152 121.225 120.570 -0.829 0.000 2.315 445 I HA -0.202 3.968 4.170 0.000 0.000 0.251 445 I C 0.847 176.703 176.117 -0.434 0.000 1.125 445 I CA 1.409 62.442 61.300 -0.445 0.000 1.392 445 I CB -0.086 37.796 38.000 -0.196 0.000 1.065 445 I HN 0.478 nan 8.210 nan 0.000 0.424 446 W N 0.915 121.904 121.300 -0.519 0.000 3.405 446 W HA 0.305 4.965 4.660 -0.000 0.000 0.300 446 W C 0.404 176.758 176.519 -0.275 0.000 1.286 446 W CA -1.092 55.875 57.345 -0.630 0.000 1.762 446 W CB -1.628 27.260 29.460 -0.953 0.000 1.087 446 W HN 0.028 nan 8.180 nan 0.000 0.703 447 D N 2.260 122.536 120.400 -0.207 0.000 2.423 447 D HA -0.030 4.610 4.640 0.000 0.000 0.238 447 D C -0.674 175.588 176.300 -0.063 0.000 1.142 447 D CA -0.785 53.160 54.000 -0.093 0.000 0.884 447 D CB 1.408 42.133 40.800 -0.125 0.000 1.199 447 D HN -0.165 nan 8.370 nan 0.000 0.438 448 P HA -0.071 nan 4.420 nan 0.000 0.226 448 P C 0.152 177.316 177.300 -0.227 0.000 1.153 448 P CA 0.676 63.673 63.100 -0.173 0.000 0.777 448 P CB 0.216 31.781 31.700 -0.224 0.000 0.794 449 M N 0.482 119.974 119.600 -0.180 0.000 3.561 449 M HA 0.304 4.784 4.480 0.000 0.000 0.230 449 M C 0.952 177.258 176.300 0.010 0.000 1.387 449 M CA -0.268 54.913 55.300 -0.198 0.000 1.570 449 M CB -0.313 32.168 32.600 -0.199 0.000 1.057 449 M HN -0.123 nan 8.290 nan 0.000 0.607 450 G N 0.381 109.173 108.800 -0.013 0.000 3.356 450 G HA2 0.724 4.684 3.960 0.000 0.000 0.178 450 G HA3 0.724 4.684 3.960 0.000 0.000 0.178 450 G C -0.652 174.271 174.900 0.040 0.000 1.175 450 G CA -0.324 44.804 45.100 0.047 0.000 0.840 450 G HN 0.561 nan 8.290 nan 0.000 0.658 451 A N -0.641 122.172 122.820 -0.012 0.000 2.445 451 A HA 0.591 4.911 4.320 0.000 0.000 0.242 451 A C -0.287 177.255 177.584 -0.069 0.000 1.075 451 A CA 0.205 52.193 52.037 -0.082 0.000 0.777 451 A CB -0.174 18.752 19.000 -0.123 0.000 1.013 451 A HN 0.492 nan 8.150 nan 0.000 0.493 452 L N 1.189 122.346 121.223 -0.111 0.000 2.362 452 L HA 0.654 4.994 4.340 0.000 0.000 0.271 452 L C 0.722 177.561 176.870 -0.052 0.000 1.002 452 L CA -0.757 54.060 54.840 -0.039 0.000 0.818 452 L CB 1.742 43.831 42.059 0.049 0.000 1.298 452 L HN 0.850 nan 8.230 nan 0.000 0.420 453 A N 0.000 122.853 122.820 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 52.137 52.037 0.167 0.000 0.836 453 A CB 0.000 19.096 19.000 0.160 0.000 0.831 453 A HN 0.000 nan 8.150 nan 0.000 0.486