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 1chw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSVSEIRKA QRAEGPATIL AIGTANPANC VEQSTYPDFY FKITNSEHKT DATA SEQUENCE ELKEKFQRMC DKSMIKRRYM YLTEEILKEN PNVCEYMAPS LDARQDMVVV DATA SEQUENCE EVPRLGKEAA VKAIKEWGQP KSKITHLIVC TTSGVDMPGA DYQLTKLLGL DATA SEQUENCE RPYVKRYMMY QQGSFAGGTV LRLAKDLAEN NKGARVLVVC SEVTAVTFRG DATA SEQUENCE PSDTHLDSLV GQALFGDGAA ALIVGSDPVP EIEKPIFEMV WTAQTIAPDS DATA SEQUENCE EGAIDGHLRE AGLTFHLLKD VPGIVSKNIT KALVEAFEPL GISDYNSIFW DATA SEQUENCE IAHPGGPAIL DQVEQKLALK PEKMNATREV LSEYGNMSSA CVLFILDEMR DATA SEQUENCE KKSTQNGLKT TGEGLEWGVL FGFGPGLTIE TVVLRSVAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 2.937 122.851 119.914 0.001 0.000 2.644 2 V HA 0.019 4.139 4.120 0.000 0.000 0.305 2 V C 0.515 176.611 176.094 0.002 0.000 1.053 2 V CA 0.575 62.876 62.300 0.001 0.000 1.186 2 V CB 0.548 32.372 31.823 0.001 0.000 0.895 2 V HN 0.547 nan 8.190 nan 0.000 0.490 3 S N 4.293 119.995 115.700 0.003 0.000 2.430 3 S HA 0.258 4.728 4.470 0.000 0.000 0.289 3 S C 0.814 175.417 174.600 0.004 0.000 1.143 3 S CA -0.782 57.420 58.200 0.003 0.000 1.067 3 S CB 1.303 64.505 63.200 0.004 0.000 0.964 3 S HN 0.473 nan 8.310 nan 0.000 0.485 4 V N 5.365 125.282 119.914 0.005 0.000 2.427 4 V HA -0.115 4.005 4.120 0.000 0.000 0.248 4 V C 2.683 178.781 176.094 0.007 0.000 1.051 4 V CA 2.176 64.480 62.300 0.006 0.000 1.048 4 V CB -0.926 30.901 31.823 0.006 0.000 0.666 4 V HN 1.000 nan 8.190 nan 0.000 0.456 5 S N 0.210 115.913 115.700 0.006 0.000 2.383 5 S HA -0.237 4.233 4.470 0.000 0.000 0.227 5 S C 1.782 176.386 174.600 0.007 0.000 1.026 5 S CA 1.621 59.825 58.200 0.006 0.000 0.981 5 S CB -0.480 62.723 63.200 0.006 0.000 0.818 5 S HN 0.723 nan 8.310 nan 0.000 0.472 6 E N 1.096 121.300 120.200 0.006 0.000 2.110 6 E HA -0.031 4.319 4.350 0.000 0.000 0.193 6 E C 2.065 178.670 176.600 0.007 0.000 0.988 6 E CA 1.313 57.717 56.400 0.006 0.000 0.804 6 E CB -0.385 29.319 29.700 0.005 0.000 0.745 6 E HN 0.577 nan 8.360 nan 0.000 0.458 7 I N 0.768 121.343 120.570 0.008 0.000 2.179 7 I HA -0.268 3.902 4.170 0.000 0.000 0.242 7 I C 2.687 178.811 176.117 0.011 0.000 1.088 7 I CA 1.020 62.325 61.300 0.009 0.000 1.357 7 I CB -0.104 37.901 38.000 0.008 0.000 1.051 7 I HN -0.002 nan 8.210 nan 0.000 0.409 8 R N 1.714 122.221 120.500 0.011 0.000 2.075 8 R HA -0.222 4.118 4.340 0.000 0.000 0.232 8 R C 2.185 178.492 176.300 0.012 0.000 1.126 8 R CA 1.852 57.959 56.100 0.012 0.000 0.963 8 R CB -0.302 30.005 30.300 0.011 0.000 0.858 8 R HN 0.159 nan 8.270 nan 0.000 0.435 9 K N -0.202 120.204 120.400 0.010 0.000 2.097 9 K HA 0.016 4.336 4.320 0.000 0.000 0.205 9 K C 1.681 178.288 176.600 0.012 0.000 1.050 9 K CA 1.679 57.973 56.287 0.010 0.000 0.938 9 K CB -0.327 32.178 32.500 0.009 0.000 0.718 9 K HN 0.219 nan 8.250 nan 0.000 0.442 10 A N 0.246 123.074 122.820 0.012 0.000 2.067 10 A HA -0.071 4.249 4.320 0.000 0.000 0.217 10 A C 2.076 179.670 177.584 0.018 0.000 1.156 10 A CA 1.201 53.246 52.037 0.014 0.000 0.683 10 A CB -0.398 18.609 19.000 0.012 0.000 0.808 10 A HN 0.565 nan 8.150 nan 0.000 0.455 11 Q N 0.062 119.874 119.800 0.019 0.000 2.212 11 Q HA -0.039 4.301 4.340 0.000 0.000 0.199 11 Q C 1.016 177.032 176.000 0.027 0.000 0.950 11 Q CA 0.172 55.990 55.803 0.026 0.000 0.863 11 Q CB 0.039 28.793 28.738 0.027 0.000 0.944 11 Q HN 0.778 nan 8.270 nan 0.000 0.465 12 R N -0.241 120.271 120.500 0.020 0.000 2.500 12 R HA 0.612 4.952 4.340 0.000 0.000 0.275 12 R C -0.536 175.772 176.300 0.013 0.000 1.051 12 R CA -0.049 56.059 56.100 0.015 0.000 1.088 12 R CB 0.883 31.188 30.300 0.010 0.000 1.063 12 R HN -0.015 nan 8.270 nan 0.000 0.511 13 A N 1.009 123.833 122.820 0.006 0.000 2.249 13 A HA 0.145 4.465 4.320 0.000 0.000 0.281 13 A C 0.556 178.144 177.584 0.006 0.000 1.127 13 A CA -0.223 51.818 52.037 0.007 0.000 0.833 13 A CB 0.731 19.730 19.000 -0.001 0.000 1.140 13 A HN 0.961 nan 8.150 nan 0.000 0.502 14 E N -1.226 118.980 120.200 0.009 0.000 2.288 14 E HA 0.261 4.611 4.350 0.000 0.000 0.200 14 E C 0.973 177.580 176.600 0.011 0.000 0.880 14 E CA 0.931 57.337 56.400 0.011 0.000 0.971 14 E CB 0.024 29.732 29.700 0.013 0.000 0.954 14 E HN 0.815 nan 8.360 nan 0.000 0.489 15 G N 0.639 109.446 108.800 0.011 0.000 2.557 15 G HA2 0.465 4.425 3.960 0.000 0.000 0.302 15 G HA3 0.465 4.425 3.960 0.000 0.000 0.302 15 G C -2.459 172.447 174.900 0.010 0.000 1.311 15 G CA -1.382 43.727 45.100 0.014 0.000 1.030 15 G HN 0.047 nan 8.290 nan 0.000 0.509 16 P HA 0.292 nan 4.420 nan 0.000 0.268 16 P C -0.042 177.260 177.300 0.005 0.000 1.204 16 P CA -0.069 63.042 63.100 0.019 0.000 0.768 16 P CB 0.805 32.526 31.700 0.035 0.000 0.842 17 A N 3.603 126.418 122.820 -0.009 0.000 2.540 17 A HA 0.348 4.668 4.320 0.000 0.000 0.239 17 A C 0.354 177.934 177.584 -0.007 0.000 1.061 17 A CA 0.678 52.699 52.037 -0.028 0.000 0.758 17 A CB -0.577 18.390 19.000 -0.055 0.000 0.991 17 A HN 0.525 nan 8.150 nan 0.000 0.502 18 T N 2.850 117.396 114.554 -0.014 0.000 2.861 18 T HA 0.472 4.822 4.350 0.000 0.000 0.287 18 T C -0.165 174.529 174.700 -0.009 0.000 1.003 18 T CA -0.171 61.932 62.100 0.005 0.000 0.977 18 T CB 0.927 69.797 68.868 0.004 0.000 0.996 18 T HN 0.472 nan 8.240 nan 0.000 0.448 19 I N 3.651 124.240 120.570 0.031 0.000 2.396 19 I HA 0.211 4.381 4.170 0.000 0.000 0.289 19 I C 0.665 176.776 176.117 -0.010 0.000 1.056 19 I CA -0.025 61.286 61.300 0.019 0.000 1.365 19 I CB 0.790 38.856 38.000 0.111 0.000 1.407 19 I HN 0.571 nan 8.210 nan 0.000 0.509 20 L N 6.847 128.036 121.223 -0.056 0.000 2.817 20 L HA 0.560 4.900 4.340 0.000 0.000 0.248 20 L C 0.351 177.219 176.870 -0.004 0.000 1.133 20 L CA -0.044 54.781 54.840 -0.026 0.000 0.935 20 L CB 0.241 42.291 42.059 -0.015 0.000 1.266 20 L HN 0.709 nan 8.230 nan 0.000 0.535 21 A N 0.735 123.532 122.820 -0.038 0.000 2.586 21 A HA 0.715 5.036 4.320 0.000 0.000 0.296 21 A C -1.571 175.988 177.584 -0.042 0.000 1.040 21 A CA -0.357 51.671 52.037 -0.014 0.000 0.701 21 A CB 0.985 20.004 19.000 0.032 0.000 1.277 21 A HN 0.034 nan 8.150 nan 0.000 0.413 22 I N 1.011 121.559 120.570 -0.037 0.000 2.571 22 I HA 0.649 4.819 4.170 0.000 0.000 0.289 22 I C 0.296 176.355 176.117 -0.096 0.000 1.115 22 I CA -0.531 60.730 61.300 -0.065 0.000 1.045 22 I CB 2.612 40.585 38.000 -0.045 0.000 1.238 22 I HN 0.946 nan 8.210 nan 0.000 0.424 23 G N 2.799 111.518 108.800 -0.135 0.000 2.638 23 G HA2 0.749 4.709 3.960 0.000 0.000 0.302 23 G HA3 0.749 4.709 3.960 0.000 0.000 0.302 23 G C -0.865 173.874 174.900 -0.268 0.000 1.365 23 G CA -0.485 44.520 45.100 -0.159 0.000 0.987 23 G HN 0.581 nan 8.290 nan 0.000 0.495 24 T N -1.805 112.543 114.554 -0.344 0.000 2.907 24 T HA 0.904 5.254 4.350 0.000 0.000 0.290 24 T C -0.332 174.211 174.700 -0.262 0.000 1.066 24 T CA -0.423 61.353 62.100 -0.539 0.000 1.012 24 T CB 2.182 70.264 68.868 -1.310 0.000 1.184 24 T HN 1.957 nan 8.240 nan 0.000 0.522 25 A N 1.230 123.970 122.820 -0.132 0.000 2.589 25 A HA 0.793 5.113 4.320 0.000 0.000 0.296 25 A C -1.429 176.204 177.584 0.082 0.000 1.062 25 A CA -1.070 50.956 52.037 -0.018 0.000 0.686 25 A CB 1.234 20.227 19.000 -0.013 0.000 1.282 25 A HN 0.913 nan 8.150 nan 0.000 0.404 26 N N 0.688 119.398 118.700 0.018 0.000 2.357 26 N HA 0.727 5.467 4.740 0.000 0.000 0.284 26 N C -3.099 172.437 175.510 0.042 0.000 1.236 26 N CA -1.318 51.740 53.050 0.013 0.000 0.774 26 N CB 1.869 40.243 38.487 -0.188 0.000 1.534 26 N HN 0.396 nan 8.380 nan 0.000 0.478 27 P HA 0.089 nan 4.420 nan 0.000 0.270 27 P C -0.153 177.267 177.300 0.200 0.000 1.223 27 P CA -0.156 63.054 63.100 0.184 0.000 0.785 27 P CB 0.580 32.426 31.700 0.244 0.000 0.923 28 A N 1.683 124.599 122.820 0.160 0.000 2.067 28 A HA -0.068 4.252 4.320 0.000 0.000 0.217 28 A C 1.108 178.812 177.584 0.200 0.000 1.156 28 A CA 0.732 52.867 52.037 0.162 0.000 0.683 28 A CB -0.987 18.070 19.000 0.096 0.000 0.808 28 A HN 0.620 nan 8.150 nan 0.000 0.455 29 N N 0.120 118.914 118.700 0.157 0.000 2.416 29 N HA 0.124 4.864 4.740 0.000 0.000 0.265 29 N C -0.736 174.811 175.510 0.062 0.000 1.195 29 N CA -0.053 53.045 53.050 0.081 0.000 0.943 29 N CB 0.147 38.645 38.487 0.019 0.000 1.115 29 N HN 0.239 nan 8.380 nan 0.000 0.481 30 C N 5.300 124.580 119.300 -0.032 0.000 2.303 30 C HA 0.478 4.938 4.460 0.000 0.000 0.341 30 C C -0.280 174.538 174.990 -0.286 0.000 1.244 30 C CA -0.589 58.252 59.018 -0.294 0.000 1.765 30 C CB -1.276 26.352 27.740 -0.186 0.000 2.379 30 C HN 0.478 nan 8.230 nan 0.000 0.530 31 V N 7.984 127.695 119.914 -0.340 0.000 2.350 31 V HA 0.337 4.457 4.120 0.000 0.000 0.276 31 V C 0.172 176.111 176.094 -0.258 0.000 1.028 31 V CA -0.326 61.808 62.300 -0.276 0.000 0.860 31 V CB 1.192 32.853 31.823 -0.270 0.000 0.990 31 V HN 0.752 nan 8.190 nan 0.000 0.453 32 E N 3.123 123.222 120.200 -0.169 0.000 2.338 32 E HA 0.092 4.442 4.350 0.000 0.000 0.272 32 E C 0.531 177.089 176.600 -0.071 0.000 1.029 32 E CA -0.139 56.188 56.400 -0.123 0.000 0.872 32 E CB 1.816 31.471 29.700 -0.075 0.000 1.015 32 E HN 0.644 nan 8.360 nan 0.000 0.417 33 Q N 2.236 121.982 119.800 -0.090 0.000 2.123 33 Q HA -0.137 4.203 4.340 0.000 0.000 0.199 33 Q C 1.885 177.887 176.000 0.003 0.000 0.966 33 Q CA 1.856 57.621 55.803 -0.063 0.000 0.845 33 Q CB -0.059 28.613 28.738 -0.111 0.000 0.907 33 Q HN 0.609 nan 8.270 nan 0.000 0.439 34 S N -0.977 114.714 115.700 -0.014 0.000 2.374 34 S HA -0.188 4.282 4.470 0.000 0.000 0.227 34 S C 1.808 176.433 174.600 0.040 0.000 1.037 34 S CA 1.662 59.862 58.200 -0.001 0.000 1.024 34 S CB -1.055 62.138 63.200 -0.012 0.000 0.861 34 S HN 0.549 nan 8.310 nan 0.000 0.456 35 T N -3.064 111.536 114.554 0.075 0.000 3.105 35 T HA 0.263 4.613 4.350 0.000 0.000 0.253 35 T C 1.151 175.992 174.700 0.235 0.000 1.047 35 T CA -0.184 61.990 62.100 0.123 0.000 0.944 35 T CB -0.465 68.462 68.868 0.097 0.000 1.016 35 T HN 0.356 nan 8.240 nan 0.000 0.544 36 Y N 3.394 123.761 120.300 0.112 0.000 2.145 36 Y HA 0.082 4.632 4.550 0.000 0.000 0.286 36 Y C -1.033 175.138 175.900 0.451 0.000 1.145 36 Y CA 0.760 59.014 58.100 0.256 0.000 1.148 36 Y CB -1.217 37.340 38.460 0.163 0.000 0.981 36 Y HN 0.195 nan 8.280 nan 0.000 0.507 37 P HA -0.170 nan 4.420 nan 0.000 0.216 37 P C 1.225 178.732 177.300 0.345 0.000 1.157 37 P CA 2.377 65.742 63.100 0.440 0.000 0.880 37 P CB 0.039 31.869 31.700 0.218 0.000 0.791 38 D N -1.858 118.677 120.400 0.225 0.000 2.097 38 D HA -0.136 4.504 4.640 0.000 0.000 0.197 38 D C 1.730 178.160 176.300 0.216 0.000 0.984 38 D CA 0.886 54.996 54.000 0.183 0.000 0.826 38 D CB -1.013 39.875 40.800 0.147 0.000 0.973 38 D HN 0.109 nan 8.370 nan 0.000 0.460 39 F N 0.553 120.564 119.950 0.102 0.000 2.069 39 F HA -0.298 4.230 4.527 0.000 0.000 0.298 39 F C 2.362 178.198 175.800 0.060 0.000 1.113 39 F CA 1.373 59.423 58.000 0.084 0.000 1.214 39 F CB -0.557 38.517 39.000 0.124 0.000 0.978 39 F HN -0.030 nan 8.300 nan 0.000 0.474 40 Y N -0.271 119.954 120.300 -0.125 0.000 2.181 40 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 40 Y C 1.966 177.742 175.900 -0.207 0.000 1.146 40 Y CA 1.838 59.773 58.100 -0.275 0.000 1.164 40 Y CB -0.986 37.212 38.460 -0.436 0.000 0.982 40 Y HN 0.108 nan 8.280 nan 0.000 0.515 41 F N 0.249 120.053 119.950 -0.243 0.000 2.325 41 F HA -0.058 4.470 4.527 0.000 0.000 0.299 41 F C 2.184 177.832 175.800 -0.254 0.000 1.090 41 F CA 1.407 59.227 58.000 -0.300 0.000 1.392 41 F CB -0.256 38.662 39.000 -0.137 0.000 1.053 41 F HN -0.043 nan 8.300 nan 0.000 0.521 42 K N -0.014 120.345 120.400 -0.069 0.000 2.021 42 K HA -0.056 4.264 4.320 0.000 0.000 0.205 42 K C 1.869 178.343 176.600 -0.209 0.000 1.047 42 K CA 0.812 57.035 56.287 -0.106 0.000 0.943 42 K CB -0.574 31.877 32.500 -0.082 0.000 0.725 42 K HN 0.022 nan 8.250 nan 0.000 0.439 43 I N 1.172 121.525 120.570 -0.362 0.000 2.657 43 I HA -0.192 3.978 4.170 0.000 0.000 0.261 43 I C 1.086 177.054 176.117 -0.250 0.000 1.212 43 I CA 1.445 62.537 61.300 -0.347 0.000 1.453 43 I CB -0.297 37.358 38.000 -0.576 0.000 1.092 43 I HN 0.307 nan 8.210 nan 0.000 0.452 44 T N -3.735 110.611 114.554 -0.347 0.000 3.174 44 T HA 0.255 4.605 4.350 0.000 0.000 0.269 44 T C 0.654 175.198 174.700 -0.259 0.000 1.017 44 T CA -0.119 61.780 62.100 -0.336 0.000 0.899 44 T CB -0.565 67.911 68.868 -0.654 0.000 1.077 44 T HN 0.230 nan 8.240 nan 0.000 0.552 45 N N 0.636 119.231 118.700 -0.176 0.000 2.740 45 N HA -0.146 4.594 4.740 0.000 0.000 0.248 45 N C 0.262 175.764 175.510 -0.014 0.000 1.062 45 N CA 0.934 53.946 53.050 -0.063 0.000 0.704 45 N CB -1.586 36.885 38.487 -0.027 0.000 0.968 45 N HN 0.457 nan 8.380 nan 0.000 0.547 46 S N -1.016 114.607 115.700 -0.128 0.000 2.749 46 S HA 0.113 4.583 4.470 0.000 0.000 0.246 46 S C 1.061 175.617 174.600 -0.074 0.000 1.023 46 S CA -0.584 57.470 58.200 -0.244 0.000 1.012 46 S CB 0.500 63.382 63.200 -0.530 0.000 0.942 46 S HN 0.326 nan 8.310 nan 0.000 0.531 47 E N 1.541 121.780 120.200 0.065 0.000 2.265 47 E HA -0.193 4.157 4.350 0.000 0.000 0.196 47 E C 1.612 178.264 176.600 0.087 0.000 0.996 47 E CA 0.994 57.455 56.400 0.103 0.000 0.832 47 E CB -0.288 29.466 29.700 0.090 0.000 0.756 47 E HN 0.757 nan 8.360 nan 0.000 0.491 48 H N 1.421 120.521 119.070 0.050 0.000 2.456 48 H HA -0.000 4.556 4.556 0.000 0.000 0.296 48 H C 0.437 175.795 175.328 0.050 0.000 1.079 48 H CA 0.672 56.741 56.048 0.035 0.000 1.322 48 H CB -0.398 29.375 29.762 0.019 0.000 1.388 48 H HN -0.038 nan 8.280 nan 0.000 0.538 49 K N 2.064 122.321 120.400 -0.239 0.000 2.480 49 K HA 0.103 4.423 4.320 0.000 0.000 0.241 49 K C 0.740 177.325 176.600 -0.026 0.000 1.261 49 K CA -0.049 56.169 56.287 -0.116 0.000 1.193 49 K CB 0.447 32.857 32.500 -0.150 0.000 1.598 49 K HN 0.117 nan 8.250 nan 0.000 0.278 50 T N 1.018 115.554 114.554 -0.030 0.000 2.708 50 T HA -0.172 4.178 4.350 0.000 0.000 0.266 50 T C 1.538 176.195 174.700 -0.072 0.000 1.037 50 T CA 1.261 63.326 62.100 -0.058 0.000 1.146 50 T CB 0.030 68.883 68.868 -0.024 0.000 0.865 50 T HN 0.505 nan 8.240 nan 0.000 0.435 51 E N 0.184 120.363 120.200 -0.035 0.000 2.051 51 E HA -0.117 4.233 4.350 0.000 0.000 0.192 51 E C 2.199 178.785 176.600 -0.023 0.000 0.991 51 E CA 0.909 57.295 56.400 -0.024 0.000 0.799 51 E CB -0.221 29.476 29.700 -0.005 0.000 0.748 51 E HN 0.201 nan 8.360 nan 0.000 0.449 52 L N 1.732 122.956 121.223 0.002 0.000 2.017 52 L HA -0.193 4.147 4.340 0.000 0.000 0.208 52 L C 2.312 179.162 176.870 -0.033 0.000 1.073 52 L CA 1.831 56.713 54.840 0.070 0.000 0.745 52 L CB -0.372 41.795 42.059 0.181 0.000 0.894 52 L HN -0.062 nan 8.230 nan 0.000 0.432 53 K N -0.581 119.596 120.400 -0.372 0.000 2.097 53 K HA -0.213 4.107 4.320 0.000 0.000 0.206 53 K C 1.911 178.278 176.600 -0.388 0.000 1.049 53 K CA 1.711 57.382 56.287 -1.027 0.000 0.933 53 K CB -0.050 31.772 32.500 -1.131 0.000 0.717 53 K HN 0.464 nan 8.250 nan 0.000 0.442 54 E N 0.460 120.543 120.200 -0.196 0.000 2.077 54 E HA -0.220 4.130 4.350 0.000 0.000 0.193 54 E C 2.004 178.590 176.600 -0.024 0.000 0.989 54 E CA 1.356 57.702 56.400 -0.089 0.000 0.800 54 E CB 0.029 29.693 29.700 -0.060 0.000 0.746 54 E HN 0.207 nan 8.360 nan 0.000 0.452 55 K N 0.177 120.584 120.400 0.012 0.000 2.032 55 K HA -0.205 4.115 4.320 0.000 0.000 0.209 55 K C 1.916 178.603 176.600 0.146 0.000 1.048 55 K CA 1.355 57.684 56.287 0.069 0.000 0.927 55 K CB -0.224 32.330 32.500 0.089 0.000 0.712 55 K HN 0.027 nan 8.250 nan 0.000 0.441 56 F N 1.841 121.790 119.950 -0.003 0.000 2.102 56 F HA -0.195 4.332 4.527 0.000 0.000 0.298 56 F C 2.388 178.204 175.800 0.027 0.000 1.105 56 F CA 1.883 59.920 58.000 0.062 0.000 1.239 56 F CB -0.713 38.387 39.000 0.167 0.000 0.991 56 F HN 0.154 nan 8.300 nan 0.000 0.474 57 Q N 0.385 120.208 119.800 0.038 0.000 2.170 57 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 57 Q C 2.205 178.148 176.000 -0.095 0.000 0.976 57 Q CA 1.711 57.464 55.803 -0.083 0.000 0.858 57 Q CB -0.183 28.524 28.738 -0.051 0.000 0.907 57 Q HN 0.399 nan 8.270 nan 0.000 0.433 58 R N -0.920 119.548 120.500 -0.052 0.000 2.093 58 R HA 0.032 4.372 4.340 0.000 0.000 0.224 58 R C 2.341 178.598 176.300 -0.072 0.000 1.101 58 R CA 1.526 57.596 56.100 -0.050 0.000 0.979 58 R CB -0.188 30.098 30.300 -0.023 0.000 0.877 58 R HN 0.376 nan 8.270 nan 0.000 0.441 59 M N -0.151 119.404 119.600 -0.075 0.000 2.086 59 M HA -0.202 4.278 4.480 0.000 0.000 0.261 59 M C 2.465 178.650 176.300 -0.191 0.000 1.067 59 M CA 1.419 56.662 55.300 -0.095 0.000 1.116 59 M CB -0.411 32.178 32.600 -0.019 0.000 1.348 59 M HN 0.214 nan 8.290 nan 0.000 0.407 60 C N 0.611 119.707 119.300 -0.339 0.000 2.429 60 C HA -0.134 4.326 4.460 0.000 0.000 0.277 60 C C 2.275 177.156 174.990 -0.181 0.000 1.262 60 C CA 0.900 59.723 59.018 -0.325 0.000 1.733 60 C CB -0.986 26.509 27.740 -0.407 0.000 2.010 60 C HN 0.533 nan 8.230 nan 0.000 0.483 61 D N 0.595 120.909 120.400 -0.144 0.000 2.178 61 D HA -0.078 4.562 4.640 0.000 0.000 0.202 61 D C 2.157 178.406 176.300 -0.084 0.000 0.974 61 D CA 1.013 54.956 54.000 -0.096 0.000 0.841 61 D CB -0.330 40.426 40.800 -0.073 0.000 0.953 61 D HN 0.385 nan 8.370 nan 0.000 0.478 62 K N 0.522 120.871 120.400 -0.084 0.000 2.418 62 K HA 0.050 4.370 4.320 0.000 0.000 0.195 62 K C 1.914 178.467 176.600 -0.079 0.000 1.035 62 K CA 0.196 56.441 56.287 -0.070 0.000 1.003 62 K CB -0.074 32.391 32.500 -0.059 0.000 0.793 62 K HN 0.151 nan 8.250 nan 0.000 0.494 63 S N 0.602 116.243 115.700 -0.098 0.000 2.442 63 S HA -0.112 4.358 4.470 0.000 0.000 0.236 63 S C 1.119 175.663 174.600 -0.093 0.000 1.007 63 S CA 0.568 58.705 58.200 -0.104 0.000 0.965 63 S CB -0.258 62.863 63.200 -0.131 0.000 0.773 63 S HN 0.231 nan 8.310 nan 0.000 0.504 64 M N -0.670 118.880 119.600 -0.083 0.000 2.751 64 M HA -0.116 4.364 4.480 0.000 0.000 0.199 64 M C -0.584 175.670 176.300 -0.077 0.000 0.550 64 M CA 0.552 55.809 55.300 -0.071 0.000 0.640 64 M CB -2.568 29.996 32.600 -0.060 0.000 2.351 64 M HN 0.493 nan 8.290 nan 0.000 0.613 65 I N -0.415 120.098 120.570 -0.094 0.000 2.354 65 I HA 0.164 4.334 4.170 0.000 0.000 0.292 65 I C 1.318 177.370 176.117 -0.109 0.000 0.989 65 I CA -0.386 60.851 61.300 -0.104 0.000 1.188 65 I CB 1.779 39.706 38.000 -0.123 0.000 1.342 65 I HN 0.106 nan 8.210 nan 0.000 0.457 66 K N 5.009 125.342 120.400 -0.111 0.000 2.166 66 K HA 0.157 4.477 4.320 0.000 0.000 0.201 66 K C 0.137 176.648 176.600 -0.148 0.000 1.052 66 K CA 0.745 56.964 56.287 -0.114 0.000 0.969 66 K CB 0.382 32.819 32.500 -0.105 0.000 0.761 66 K HN 0.584 nan 8.250 nan 0.000 0.459 67 R N -0.791 119.596 120.500 -0.189 0.000 2.733 67 R HA 0.467 4.807 4.340 0.000 0.000 0.272 67 R C -1.360 174.761 176.300 -0.299 0.000 1.029 67 R CA -1.035 54.907 56.100 -0.265 0.000 0.888 67 R CB 1.342 31.457 30.300 -0.308 0.000 1.251 67 R HN -0.177 nan 8.270 nan 0.000 0.464 68 R N 0.365 120.634 120.500 -0.385 0.000 2.771 68 R HA 0.384 4.724 4.340 0.000 0.000 0.274 68 R C -1.507 174.497 176.300 -0.493 0.000 0.987 68 R CA -0.897 55.035 56.100 -0.280 0.000 0.908 68 R CB 2.120 32.312 30.300 -0.180 0.000 1.213 68 R HN 0.495 nan 8.270 nan 0.000 0.468 69 Y N 1.724 122.047 120.300 0.038 0.000 2.326 69 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 69 Y C 0.304 176.246 175.900 0.070 0.000 1.023 69 Y CA -0.301 57.836 58.100 0.063 0.000 1.143 69 Y CB 1.390 39.925 38.460 0.125 0.000 1.183 69 Y HN 0.198 nan 8.280 nan 0.000 0.485 70 M N 3.329 123.021 119.600 0.154 0.000 2.263 70 M HA 0.157 4.637 4.480 0.000 0.000 0.295 70 M C 0.116 176.520 176.300 0.173 0.000 1.028 70 M CA -0.832 54.564 55.300 0.159 0.000 0.921 70 M CB 1.722 34.387 32.600 0.109 0.000 1.601 70 M HN 0.861 nan 8.290 nan 0.000 0.440 71 Y N 3.821 124.174 120.300 0.088 0.000 2.114 71 Y HA -0.031 4.519 4.550 0.000 0.000 0.282 71 Y C 0.291 176.215 175.900 0.040 0.000 1.165 71 Y CA 1.519 59.658 58.100 0.065 0.000 1.148 71 Y CB 0.200 38.695 38.460 0.059 0.000 0.972 71 Y HN 0.549 nan 8.280 nan 0.000 0.504 72 L N 2.813 124.095 121.223 0.099 0.000 2.534 72 L HA 0.068 4.408 4.340 0.000 0.000 0.271 72 L C 0.608 177.431 176.870 -0.077 0.000 1.178 72 L CA 0.462 55.270 54.840 -0.053 0.000 0.907 72 L CB 0.148 42.169 42.059 -0.065 0.000 1.164 72 L HN 0.357 nan 8.230 nan 0.000 0.482 73 T N -1.521 112.966 114.554 -0.112 0.000 2.938 73 T HA 0.207 4.557 4.350 0.000 0.000 0.285 73 T C 0.780 175.527 174.700 0.078 0.000 1.028 73 T CA -0.714 61.377 62.100 -0.015 0.000 1.005 73 T CB 1.732 70.562 68.868 -0.063 0.000 1.157 73 T HN 0.659 nan 8.240 nan 0.000 0.550 74 E N 0.112 120.418 120.200 0.177 0.000 2.077 74 E HA -0.225 4.125 4.350 0.000 0.000 0.193 74 E C 1.856 178.489 176.600 0.056 0.000 0.989 74 E CA 1.482 57.995 56.400 0.188 0.000 0.800 74 E CB -0.122 29.745 29.700 0.278 0.000 0.746 74 E HN 0.830 nan 8.360 nan 0.000 0.452 75 E N 0.503 120.721 120.200 0.030 0.000 2.077 75 E HA -0.201 4.149 4.350 0.000 0.000 0.193 75 E C 2.174 178.761 176.600 -0.022 0.000 0.989 75 E CA 1.516 57.916 56.400 -0.000 0.000 0.800 75 E CB -0.153 29.543 29.700 -0.007 0.000 0.746 75 E HN 0.429 nan 8.360 nan 0.000 0.452 76 I N 0.845 121.385 120.570 -0.051 0.000 2.226 76 I HA -0.280 3.891 4.170 0.000 0.000 0.245 76 I C 2.449 178.540 176.117 -0.043 0.000 1.100 76 I CA 0.858 62.124 61.300 -0.057 0.000 1.374 76 I CB -0.242 37.686 38.000 -0.120 0.000 1.057 76 I HN 0.223 nan 8.210 nan 0.000 0.413 77 L N 1.014 122.202 121.223 -0.059 0.000 2.141 77 L HA -0.193 4.147 4.340 0.000 0.000 0.209 77 L C 2.692 179.539 176.870 -0.038 0.000 1.094 77 L CA 1.075 55.871 54.840 -0.074 0.000 0.763 77 L CB -0.608 41.376 42.059 -0.125 0.000 0.908 77 L HN 0.284 nan 8.230 nan 0.000 0.437 78 K N 1.156 121.539 120.400 -0.028 0.000 2.283 78 K HA -0.173 4.147 4.320 0.000 0.000 0.202 78 K C 1.202 177.795 176.600 -0.011 0.000 1.048 78 K CA 1.477 57.752 56.287 -0.019 0.000 0.948 78 K CB 0.027 32.519 32.500 -0.013 0.000 0.742 78 K HN 0.447 nan 8.250 nan 0.000 0.458 79 E N 0.471 120.666 120.200 -0.008 0.000 2.489 79 E HA 0.059 4.409 4.350 0.000 0.000 0.193 79 E C -0.228 176.374 176.600 0.004 0.000 1.057 79 E CA -0.050 56.350 56.400 -0.001 0.000 0.866 79 E CB 0.224 29.926 29.700 0.003 0.000 0.916 79 E HN 0.260 nan 8.360 nan 0.000 0.500 80 N N 1.417 120.118 118.700 0.002 0.000 2.791 80 N HA 0.095 4.836 4.740 0.000 0.000 0.265 80 N C -2.216 173.302 175.510 0.013 0.000 1.580 80 N CA -0.993 52.064 53.050 0.011 0.000 0.809 80 N CB 1.421 39.919 38.487 0.018 0.000 1.178 80 N HN 0.012 nan 8.380 nan 0.000 0.499 81 P HA -0.090 nan 4.420 nan 0.000 0.220 81 P C 0.951 178.261 177.300 0.017 0.000 1.148 81 P CA 1.128 64.233 63.100 0.007 0.000 0.803 81 P CB 0.570 32.269 31.700 -0.001 0.000 0.782 82 N N -0.385 118.326 118.700 0.018 0.000 2.244 82 N HA -0.084 4.656 4.740 0.000 0.000 0.183 82 N C 1.712 177.242 175.510 0.034 0.000 1.016 82 N CA 0.704 53.764 53.050 0.016 0.000 0.866 82 N CB -1.045 37.447 38.487 0.009 0.000 0.980 82 N HN -0.029 nan 8.380 nan 0.000 0.430 83 V N -0.368 119.582 119.914 0.061 0.000 2.667 83 V HA -0.169 3.951 4.120 0.000 0.000 0.252 83 V C 1.880 178.103 176.094 0.216 0.000 1.065 83 V CA 1.008 63.383 62.300 0.124 0.000 1.083 83 V CB -0.348 31.544 31.823 0.116 0.000 0.692 83 V HN 0.389 nan 8.190 nan 0.000 0.468 84 C N -0.655 118.737 119.300 0.154 0.000 2.562 84 C HA 0.132 4.592 4.460 0.000 0.000 0.266 84 C C 1.276 176.281 174.990 0.025 0.000 1.382 84 C CA -0.589 58.524 59.018 0.159 0.000 1.742 84 C CB -1.093 26.686 27.740 0.065 0.000 1.812 84 C HN 0.540 nan 8.230 nan 0.000 0.559 85 E N -0.514 119.696 120.200 0.016 0.000 2.369 85 E HA 0.034 4.384 4.350 0.000 0.000 0.255 85 E C 0.404 177.008 176.600 0.008 0.000 1.172 85 E CA -0.302 56.098 56.400 -0.001 0.000 0.932 85 E CB 0.385 30.087 29.700 0.003 0.000 1.040 85 E HN 0.413 nan 8.360 nan 0.000 0.454 86 Y N 1.195 121.447 120.300 -0.079 0.000 2.263 86 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 86 Y C 0.687 176.554 175.900 -0.055 0.000 1.130 86 Y CA 1.124 59.175 58.100 -0.081 0.000 1.179 86 Y CB 0.416 38.833 38.460 -0.072 0.000 0.998 86 Y HN 0.350 nan 8.280 nan 0.000 0.532 87 M N 0.860 120.322 119.600 -0.230 0.000 2.060 87 M HA 0.592 5.072 4.480 0.000 0.000 0.231 87 M C -1.647 174.583 176.300 -0.116 0.000 0.936 87 M CA -0.653 54.467 55.300 -0.301 0.000 0.981 87 M CB 0.839 33.259 32.600 -0.299 0.000 2.216 87 M HN 0.162 nan 8.290 nan 0.000 0.399 88 A N 4.177 126.944 122.820 -0.088 0.000 2.401 88 A HA 1.046 5.366 4.320 0.000 0.000 0.310 88 A C -2.880 174.681 177.584 -0.039 0.000 1.075 88 A CA -1.477 50.534 52.037 -0.044 0.000 0.746 88 A CB 1.150 20.138 19.000 -0.020 0.000 1.277 88 A HN 0.510 nan 8.150 nan 0.000 0.425 89 P HA 0.062 nan 4.420 nan 0.000 0.262 89 P C 0.329 177.620 177.300 -0.016 0.000 1.199 89 P CA 0.768 63.853 63.100 -0.025 0.000 0.763 89 P CB 0.736 32.424 31.700 -0.019 0.000 0.790 90 S N 1.116 116.806 115.700 -0.016 0.000 2.631 90 S HA -0.020 4.450 4.470 0.000 0.000 0.248 90 S C 1.054 175.652 174.600 -0.003 0.000 0.949 90 S CA -0.317 57.881 58.200 -0.003 0.000 1.470 90 S CB -0.968 62.237 63.200 0.009 0.000 1.248 90 S HN 0.231 nan 8.310 nan 0.000 0.662 91 L N 2.799 124.013 121.223 -0.015 0.000 2.127 91 L HA -0.005 4.335 4.340 0.000 0.000 0.211 91 L C 1.515 178.376 176.870 -0.016 0.000 1.089 91 L CA 2.218 57.047 54.840 -0.018 0.000 0.757 91 L CB -0.553 41.488 42.059 -0.030 0.000 0.899 91 L HN 0.194 nan 8.230 nan 0.000 0.434 92 D N -0.301 120.091 120.400 -0.012 0.000 2.149 92 D HA -0.087 4.553 4.640 0.000 0.000 0.201 92 D C 2.220 178.519 176.300 -0.001 0.000 0.972 92 D CA 1.400 55.394 54.000 -0.011 0.000 0.835 92 D CB -0.172 40.622 40.800 -0.009 0.000 0.966 92 D HN 0.499 nan 8.370 nan 0.000 0.476 93 A N 1.039 123.863 122.820 0.007 0.000 1.898 93 A HA -0.156 4.164 4.320 0.000 0.000 0.216 93 A C 2.166 179.765 177.584 0.025 0.000 1.181 93 A CA 1.173 53.222 52.037 0.020 0.000 0.620 93 A CB -0.378 18.637 19.000 0.026 0.000 0.819 93 A HN 0.115 nan 8.150 nan 0.000 0.442 94 R N -0.635 119.877 120.500 0.020 0.000 2.092 94 R HA -0.085 4.255 4.340 0.000 0.000 0.231 94 R C 2.423 178.717 176.300 -0.010 0.000 1.119 94 R CA 1.317 57.428 56.100 0.018 0.000 0.970 94 R CB -0.295 30.019 30.300 0.024 0.000 0.864 94 R HN 0.531 nan 8.270 nan 0.000 0.440 95 Q N 0.813 120.601 119.800 -0.020 0.000 2.050 95 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 95 Q C 1.543 177.526 176.000 -0.028 0.000 0.980 95 Q CA 1.430 57.213 55.803 -0.033 0.000 0.840 95 Q CB -0.209 28.506 28.738 -0.038 0.000 0.898 95 Q HN 0.344 nan 8.270 nan 0.000 0.424 96 D N 0.212 120.606 120.400 -0.011 0.000 2.149 96 D HA -0.149 4.491 4.640 0.000 0.000 0.198 96 D C 1.969 178.264 176.300 -0.008 0.000 0.990 96 D CA 1.272 55.272 54.000 0.001 0.000 0.839 96 D CB -0.135 40.676 40.800 0.018 0.000 0.948 96 D HN 0.265 nan 8.370 nan 0.000 0.460 97 M N -0.012 119.577 119.600 -0.019 0.000 2.098 97 M HA -0.097 4.383 4.480 0.000 0.000 0.262 97 M C 2.382 178.544 176.300 -0.230 0.000 1.072 97 M CA 0.926 56.172 55.300 -0.090 0.000 1.133 97 M CB -0.217 32.335 32.600 -0.079 0.000 1.344 97 M HN -0.027 nan 8.290 nan 0.000 0.414 98 V N -3.202 116.605 119.914 -0.179 0.000 2.871 98 V HA -0.030 4.090 4.120 0.000 0.000 0.256 98 V C 1.997 178.044 176.094 -0.078 0.000 1.082 98 V CA 0.866 63.069 62.300 -0.161 0.000 1.105 98 V CB -1.037 30.726 31.823 -0.100 0.000 0.713 98 V HN 0.293 nan 8.190 nan 0.000 0.473 99 V N -0.029 119.859 119.914 -0.042 0.000 2.759 99 V HA -0.115 4.005 4.120 0.000 0.000 0.256 99 V C 2.431 178.530 176.094 0.009 0.000 1.080 99 V CA 1.879 64.180 62.300 0.003 0.000 1.101 99 V CB 0.195 32.020 31.823 0.002 0.000 0.698 99 V HN 0.501 nan 8.190 nan 0.000 0.477 100 V N -0.504 119.398 119.914 -0.019 0.000 2.521 100 V HA -0.032 4.088 4.120 0.000 0.000 0.239 100 V C 2.375 178.455 176.094 -0.024 0.000 1.053 100 V CA 1.482 63.779 62.300 -0.006 0.000 1.073 100 V CB -0.017 31.809 31.823 0.006 0.000 0.746 100 V HN 0.548 nan 8.190 nan 0.000 0.476 101 E N 0.510 120.654 120.200 -0.093 0.000 2.107 101 E HA -0.137 4.213 4.350 0.000 0.000 0.191 101 E C 1.998 178.565 176.600 -0.055 0.000 0.982 101 E CA 1.357 57.692 56.400 -0.107 0.000 0.809 101 E CB -0.299 29.189 29.700 -0.353 0.000 0.756 101 E HN 0.273 nan 8.360 nan 0.000 0.459 102 V N 1.699 121.584 119.914 -0.048 0.000 2.233 102 V HA -0.196 3.924 4.120 0.000 0.000 0.247 102 V C -0.799 175.298 176.094 0.006 0.000 1.050 102 V CA 2.513 64.809 62.300 -0.007 0.000 1.010 102 V CB -1.381 30.453 31.823 0.019 0.000 0.637 102 V HN 0.339 nan 8.190 nan 0.000 0.444 103 P HA -0.148 nan 4.420 nan 0.000 0.217 103 P C 1.666 178.969 177.300 0.005 0.000 1.150 103 P CA 1.392 64.497 63.100 0.008 0.000 0.832 103 P CB -0.159 31.550 31.700 0.016 0.000 0.787 104 R N -0.270 120.236 120.500 0.011 0.000 2.094 104 R HA -0.162 4.178 4.340 0.000 0.000 0.239 104 R C 2.183 178.496 176.300 0.022 0.000 1.137 104 R CA 1.525 57.636 56.100 0.019 0.000 0.943 104 R CB -1.038 29.283 30.300 0.035 0.000 0.850 104 R HN 0.085 nan 8.270 nan 0.000 0.433 105 L N 0.274 121.514 121.223 0.027 0.000 2.156 105 L HA 0.075 4.415 4.340 0.000 0.000 0.208 105 L C 2.070 178.952 176.870 0.019 0.000 1.095 105 L CA 1.999 56.859 54.840 0.034 0.000 0.770 105 L CB -0.636 41.454 42.059 0.051 0.000 0.914 105 L HN 0.304 nan 8.230 nan 0.000 0.439 106 G N -0.735 108.071 108.800 0.010 0.000 2.408 106 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 106 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 106 G C 1.679 176.571 174.900 -0.013 0.000 1.150 106 G CA 0.781 45.879 45.100 -0.003 0.000 0.776 106 G HN 0.437 nan 8.290 nan 0.000 0.542 107 K N 0.584 120.978 120.400 -0.010 0.000 2.063 107 K HA -0.126 4.194 4.320 0.000 0.000 0.208 107 K C 2.332 178.925 176.600 -0.012 0.000 1.048 107 K CA 1.634 57.913 56.287 -0.013 0.000 0.928 107 K CB -0.194 32.300 32.500 -0.010 0.000 0.713 107 K HN 0.425 nan 8.250 nan 0.000 0.442 108 E N 0.043 120.239 120.200 -0.006 0.000 2.031 108 E HA -0.210 4.140 4.350 0.000 0.000 0.193 108 E C 2.082 178.666 176.600 -0.026 0.000 0.994 108 E CA 1.188 57.582 56.400 -0.009 0.000 0.800 108 E CB -0.211 29.489 29.700 -0.001 0.000 0.752 108 E HN 0.467 nan 8.360 nan 0.000 0.447 109 A N 1.582 124.380 122.820 -0.037 0.000 1.908 109 A HA -0.161 4.159 4.320 0.000 0.000 0.218 109 A C 2.408 179.957 177.584 -0.059 0.000 1.181 109 A CA 1.872 53.867 52.037 -0.070 0.000 0.627 109 A CB -0.697 18.254 19.000 -0.082 0.000 0.818 109 A HN 0.302 nan 8.150 nan 0.000 0.445 110 A N -0.676 122.120 122.820 -0.041 0.000 1.902 110 A HA -0.001 4.319 4.320 0.000 0.000 0.217 110 A C 2.231 179.807 177.584 -0.013 0.000 1.181 110 A CA 1.754 53.772 52.037 -0.032 0.000 0.623 110 A CB -0.959 18.025 19.000 -0.027 0.000 0.818 110 A HN 0.398 nan 8.150 nan 0.000 0.443 111 V N 0.271 120.179 119.914 -0.010 0.000 2.332 111 V HA -0.301 3.819 4.120 0.000 0.000 0.248 111 V C 2.480 178.578 176.094 0.007 0.000 1.055 111 V CA 2.408 64.711 62.300 0.004 0.000 1.038 111 V CB -0.678 31.144 31.823 -0.001 0.000 0.651 111 V HN 0.559 nan 8.190 nan 0.000 0.450 112 K N 0.206 120.600 120.400 -0.011 0.000 1.985 112 K HA -0.168 4.152 4.320 0.000 0.000 0.210 112 K C 2.371 178.969 176.600 -0.003 0.000 1.047 112 K CA 1.589 57.866 56.287 -0.016 0.000 0.932 112 K CB -0.557 31.918 32.500 -0.042 0.000 0.716 112 K HN 0.453 nan 8.250 nan 0.000 0.439 113 A N 1.714 124.525 122.820 -0.015 0.000 1.873 113 A HA -0.211 4.110 4.320 0.000 0.000 0.218 113 A C 2.202 179.832 177.584 0.076 0.000 1.193 113 A CA 1.686 53.722 52.037 -0.000 0.000 0.629 113 A CB -0.824 18.149 19.000 -0.044 0.000 0.826 113 A HN 0.233 nan 8.150 nan 0.000 0.447 114 I N -0.642 119.989 120.570 0.102 0.000 2.226 114 I HA -0.283 3.887 4.170 0.000 0.000 0.245 114 I C 2.538 178.770 176.117 0.191 0.000 1.100 114 I CA 1.949 63.383 61.300 0.223 0.000 1.374 114 I CB -0.247 37.858 38.000 0.176 0.000 1.057 114 I HN 0.424 nan 8.210 nan 0.000 0.413 115 K N 1.226 121.683 120.400 0.094 0.000 2.026 115 K HA -0.269 4.051 4.320 0.000 0.000 0.208 115 K C 2.139 178.774 176.600 0.058 0.000 1.048 115 K CA 1.843 58.161 56.287 0.052 0.000 0.929 115 K CB -0.146 32.368 32.500 0.024 0.000 0.713 115 K HN 0.302 nan 8.250 nan 0.000 0.439 116 E N -0.414 119.829 120.200 0.072 0.000 2.085 116 E HA -0.242 4.108 4.350 0.000 0.000 0.194 116 E C 1.798 178.482 176.600 0.140 0.000 0.994 116 E CA 1.420 57.864 56.400 0.073 0.000 0.801 116 E CB -0.303 29.426 29.700 0.049 0.000 0.743 116 E HN 0.518 nan 8.360 nan 0.000 0.453 117 W N 0.619 121.901 121.300 -0.030 0.000 2.335 117 W HA -0.126 4.534 4.660 0.000 0.000 0.311 117 W C 1.649 178.155 176.519 -0.023 0.000 1.213 117 W CA 2.971 60.300 57.345 -0.025 0.000 1.274 117 W CB -0.578 28.869 29.460 -0.021 0.000 1.148 117 W HN 0.374 nan 8.180 nan 0.000 0.498 118 G N -1.101 107.668 108.800 -0.051 0.000 2.213 118 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 118 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 118 G C 0.369 175.008 174.900 -0.436 0.000 0.991 118 G CA 0.360 45.332 45.100 -0.213 0.000 0.629 118 G HN 0.382 nan 8.290 nan 0.000 0.517 119 Q N 0.932 120.174 119.800 -0.930 0.000 2.221 119 Q HA 0.547 4.887 4.340 0.000 0.000 0.242 119 Q C -2.392 173.233 176.000 -0.624 0.000 0.940 119 Q CA -2.114 53.102 55.803 -0.978 0.000 0.896 119 Q CB 0.278 27.917 28.738 -1.833 0.000 1.226 119 Q HN 0.237 nan 8.270 nan 0.000 0.463 120 P HA -0.071 nan 4.420 nan 0.000 0.263 120 P C 0.374 177.655 177.300 -0.031 0.000 1.175 120 P CA 0.297 63.308 63.100 -0.148 0.000 0.761 120 P CB 0.348 31.988 31.700 -0.100 0.000 0.794 121 K N 0.926 121.357 120.400 0.051 0.000 2.442 121 K HA -0.077 4.243 4.320 0.000 0.000 0.198 121 K C 1.266 177.932 176.600 0.110 0.000 1.042 121 K CA 1.331 57.705 56.287 0.146 0.000 0.958 121 K CB -0.410 32.141 32.500 0.085 0.000 0.766 121 K HN 0.398 nan 8.250 nan 0.000 0.474 122 S N 0.762 116.498 115.700 0.061 0.000 2.561 122 S HA 0.060 4.530 4.470 0.000 0.000 0.225 122 S C 1.287 175.947 174.600 0.101 0.000 0.977 122 S CA -0.001 58.226 58.200 0.044 0.000 0.926 122 S CB 0.045 63.262 63.200 0.028 0.000 0.769 122 S HN 0.217 nan 8.310 nan 0.000 0.533 123 K N 0.842 121.339 120.400 0.162 0.000 2.417 123 K HA 0.341 4.661 4.320 0.000 0.000 0.196 123 K C -0.066 176.720 176.600 0.310 0.000 1.023 123 K CA -0.067 56.362 56.287 0.236 0.000 1.122 123 K CB 0.049 32.703 32.500 0.256 0.000 0.850 123 K HN 0.496 nan 8.250 nan 0.000 0.521 124 I N 2.502 123.214 120.570 0.236 0.000 2.379 124 I HA -0.057 4.113 4.170 0.000 0.000 0.290 124 I C 1.571 177.746 176.117 0.096 0.000 1.063 124 I CA 0.088 61.468 61.300 0.133 0.000 1.351 124 I CB 1.157 39.201 38.000 0.073 0.000 1.410 124 I HN 0.104 nan 8.210 nan 0.000 0.505 125 T N 1.097 115.733 114.554 0.136 0.000 3.037 125 T HA 0.151 4.501 4.350 0.000 0.000 0.252 125 T C 0.405 175.082 174.700 -0.039 0.000 1.073 125 T CA 0.319 62.484 62.100 0.109 0.000 1.091 125 T CB -0.006 68.991 68.868 0.215 0.000 0.935 125 T HN 0.486 nan 8.240 nan 0.000 0.488 126 H N 0.050 119.154 119.070 0.058 0.000 2.717 126 H HA 0.750 5.306 4.556 0.000 0.000 0.366 126 H C -1.522 173.842 175.328 0.060 0.000 1.132 126 H CA -1.118 54.992 56.048 0.103 0.000 1.180 126 H CB 1.964 31.784 29.762 0.097 0.000 1.678 126 H HN 0.161 nan 8.280 nan 0.000 0.537 127 L N 3.270 124.614 121.223 0.202 0.000 2.404 127 L HA 0.536 4.876 4.340 0.000 0.000 0.272 127 L C -1.599 175.367 176.870 0.160 0.000 0.980 127 L CA -0.275 54.631 54.840 0.110 0.000 0.836 127 L CB 0.852 42.934 42.059 0.040 0.000 1.238 127 L HN 0.640 nan 8.230 nan 0.000 0.408 128 I N 5.891 126.512 120.570 0.085 0.000 2.321 128 I HA 0.474 4.644 4.170 0.000 0.000 0.291 128 I C -0.672 175.447 176.117 0.003 0.000 0.998 128 I CA -0.754 60.587 61.300 0.068 0.000 1.227 128 I CB 1.618 39.610 38.000 -0.014 0.000 1.368 128 I HN 0.290 nan 8.210 nan 0.000 0.466 129 V N 5.992 125.893 119.914 -0.021 0.000 2.495 129 V HA 0.368 4.488 4.120 0.000 0.000 0.298 129 V C -0.507 175.519 176.094 -0.112 0.000 1.031 129 V CA -0.576 61.682 62.300 -0.070 0.000 0.871 129 V CB 1.923 33.691 31.823 -0.092 0.000 0.988 129 V HN 0.891 nan 8.190 nan 0.000 0.432 130 C N 4.247 123.495 119.300 -0.087 0.000 2.441 130 C HA 0.901 5.361 4.460 0.000 0.000 0.318 130 C C -0.144 174.808 174.990 -0.064 0.000 1.222 130 C CA 0.070 59.034 59.018 -0.090 0.000 1.474 130 C CB 0.914 28.615 27.740 -0.065 0.000 2.125 130 C HN 1.058 nan 8.230 nan 0.000 0.479 131 T N 2.739 117.268 114.554 -0.043 0.000 2.942 131 T HA 0.448 4.798 4.350 0.000 0.000 0.327 131 T C 0.338 175.077 174.700 0.065 0.000 1.360 131 T CA -0.160 61.953 62.100 0.022 0.000 1.055 131 T CB 1.502 70.405 68.868 0.058 0.000 1.261 131 T HN 0.685 nan 8.240 nan 0.000 0.485 132 T N 2.309 116.891 114.554 0.046 0.000 3.105 132 T HA 0.262 4.612 4.350 0.000 0.000 0.253 132 T C 0.121 174.849 174.700 0.046 0.000 1.047 132 T CA -0.159 61.969 62.100 0.047 0.000 0.944 132 T CB 0.063 68.957 68.868 0.043 0.000 1.016 132 T HN 0.508 nan 8.240 nan 0.000 0.544 133 S N 1.600 117.335 115.700 0.058 0.000 2.530 133 S HA 0.665 5.135 4.470 0.000 0.000 0.322 133 S C 0.420 175.038 174.600 0.029 0.000 1.085 133 S CA -0.860 57.356 58.200 0.026 0.000 1.096 133 S CB 1.402 64.608 63.200 0.011 0.000 0.988 133 S HN 0.666 nan 8.310 nan 0.000 0.466 134 G N 1.178 109.963 108.800 -0.025 0.000 2.728 134 G HA2 0.126 4.086 3.960 0.000 0.000 0.686 134 G HA3 0.126 4.086 3.960 0.000 0.000 0.686 134 G C -0.682 174.110 174.900 -0.179 0.000 1.337 134 G CA -0.499 44.562 45.100 -0.064 0.000 0.861 134 G HN 1.863 nan 8.290 nan 0.000 0.597 135 V N -1.516 118.169 119.914 -0.382 0.000 2.971 135 V HA 0.998 5.118 4.120 0.000 0.000 0.309 135 V C -0.496 175.327 176.094 -0.451 0.000 1.130 135 V CA -0.116 61.613 62.300 -0.952 0.000 0.964 135 V CB 2.214 33.548 31.823 -0.814 0.000 1.029 135 V HN 1.538 nan 8.190 nan 0.000 0.427 136 D N 1.939 122.140 120.400 -0.332 0.000 2.710 136 D HA 0.642 5.282 4.640 0.000 0.000 0.276 136 D C -1.335 174.967 176.300 0.002 0.000 1.267 136 D CA -0.465 53.480 54.000 -0.092 0.000 0.772 136 D CB 2.092 42.890 40.800 -0.004 0.000 1.299 136 D HN 0.830 nan 8.370 nan 0.000 0.421 137 M N 1.480 121.073 119.600 -0.011 0.000 2.393 137 M HA 0.467 4.947 4.480 0.000 0.000 0.299 137 M C -2.172 174.089 176.300 -0.066 0.000 1.103 137 M CA -1.659 53.629 55.300 -0.020 0.000 0.910 137 M CB 1.732 34.312 32.600 -0.032 0.000 1.659 137 M HN 0.287 nan 8.290 nan 0.000 0.445 138 P HA -0.047 nan 4.420 nan 0.000 0.270 138 P C 0.080 177.408 177.300 0.046 0.000 1.167 138 P CA 0.139 63.154 63.100 -0.143 0.000 0.759 138 P CB 0.154 31.542 31.700 -0.519 0.000 0.777 139 G N 0.333 109.214 108.800 0.135 0.000 2.588 139 G HA2 0.376 4.336 3.960 0.000 0.000 0.278 139 G HA3 0.376 4.336 3.960 0.000 0.000 0.278 139 G C 1.031 176.051 174.900 0.201 0.000 1.307 139 G CA -0.151 45.095 45.100 0.243 0.000 1.016 139 G HN 0.581 nan 8.290 nan 0.000 0.503 140 A N -0.447 122.464 122.820 0.152 0.000 2.015 140 A HA -0.034 4.286 4.320 0.000 0.000 0.219 140 A C 2.028 179.626 177.584 0.023 0.000 1.163 140 A CA 2.040 54.124 52.037 0.079 0.000 0.646 140 A CB -0.482 18.535 19.000 0.029 0.000 0.806 140 A HN 0.731 nan 8.150 nan 0.000 0.448 141 D N -1.020 119.373 120.400 -0.012 0.000 2.123 141 D HA -0.272 4.368 4.640 0.000 0.000 0.196 141 D C 1.791 178.115 176.300 0.039 0.000 0.992 141 D CA 1.771 55.767 54.000 -0.007 0.000 0.833 141 D CB -0.774 40.008 40.800 -0.030 0.000 0.954 141 D HN 0.567 nan 8.370 nan 0.000 0.455 142 Y N 1.445 121.729 120.300 -0.027 0.000 2.163 142 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 142 Y C 2.553 178.445 175.900 -0.013 0.000 1.136 142 Y CA 1.770 59.859 58.100 -0.019 0.000 1.147 142 Y CB -0.261 38.195 38.460 -0.006 0.000 0.987 142 Y HN -0.179 nan 8.280 nan 0.000 0.509 143 Q N 0.556 120.403 119.800 0.079 0.000 2.096 143 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 143 Q C 2.437 178.358 176.000 -0.131 0.000 0.982 143 Q CA 1.922 57.696 55.803 -0.048 0.000 0.850 143 Q CB -0.730 28.044 28.738 0.061 0.000 0.901 143 Q HN 0.572 nan 8.270 nan 0.000 0.422 144 L N 0.182 121.358 121.223 -0.080 0.000 2.141 144 L HA -0.132 4.208 4.340 0.000 0.000 0.209 144 L C 2.380 179.183 176.870 -0.112 0.000 1.094 144 L CA 1.101 55.894 54.840 -0.077 0.000 0.763 144 L CB -0.566 41.464 42.059 -0.048 0.000 0.908 144 L HN 0.191 nan 8.230 nan 0.000 0.437 145 T N -0.408 114.057 114.554 -0.148 0.000 2.684 145 T HA -0.287 4.063 4.350 0.000 0.000 0.267 145 T C 1.919 176.492 174.700 -0.211 0.000 1.036 145 T CA 1.765 63.762 62.100 -0.172 0.000 1.148 145 T CB -0.105 68.654 68.868 -0.181 0.000 0.863 145 T HN 0.268 nan 8.240 nan 0.000 0.436 146 K N 0.546 120.759 120.400 -0.311 0.000 2.025 146 K HA 0.025 4.345 4.320 0.000 0.000 0.207 146 K C 2.323 178.826 176.600 -0.161 0.000 1.049 146 K CA 1.002 57.119 56.287 -0.284 0.000 0.933 146 K CB -0.273 31.987 32.500 -0.401 0.000 0.714 146 K HN 0.262 nan 8.250 nan 0.000 0.438 147 L N 0.906 122.046 121.223 -0.138 0.000 2.046 147 L HA -0.168 4.172 4.340 0.000 0.000 0.208 147 L C 2.179 179.011 176.870 -0.064 0.000 1.077 147 L CA 1.075 55.867 54.840 -0.080 0.000 0.747 147 L CB -0.250 41.776 42.059 -0.056 0.000 0.896 147 L HN 0.213 nan 8.230 nan 0.000 0.432 148 L N -0.564 120.619 121.223 -0.067 0.000 2.554 148 L HA 0.164 4.504 4.340 0.000 0.000 0.226 148 L C 1.316 178.156 176.870 -0.051 0.000 1.137 148 L CA 0.424 55.235 54.840 -0.047 0.000 0.863 148 L CB -0.507 41.529 42.059 -0.038 0.000 0.985 148 L HN 0.439 nan 8.230 nan 0.000 0.451 149 G N 0.967 109.725 108.800 -0.070 0.000 2.246 149 G HA2 -0.258 3.702 3.960 0.000 0.000 0.273 149 G HA3 -0.258 3.702 3.960 0.000 0.000 0.273 149 G C 0.200 175.052 174.900 -0.079 0.000 1.055 149 G CA -0.091 44.967 45.100 -0.070 0.000 0.851 149 G HN 0.220 nan 8.290 nan 0.000 0.500 150 L N -0.451 120.713 121.223 -0.097 0.000 2.475 150 L HA 0.427 4.767 4.340 0.000 0.000 0.253 150 L C 1.512 178.271 176.870 -0.185 0.000 1.198 150 L CA -1.020 53.752 54.840 -0.112 0.000 0.814 150 L CB 0.216 42.213 42.059 -0.103 0.000 1.134 150 L HN 0.124 nan 8.230 nan 0.000 0.478 151 R N 1.849 122.173 120.500 -0.293 0.000 2.698 151 R HA 0.028 4.368 4.340 0.000 0.000 0.266 151 R C -1.475 174.547 176.300 -0.463 0.000 1.026 151 R CA -1.239 54.544 56.100 -0.530 0.000 1.102 151 R CB -0.105 29.478 30.300 -1.195 0.000 0.978 151 R HN 0.425 nan 8.270 nan 0.000 0.436 152 P HA -0.130 nan 4.420 nan 0.000 0.222 152 P C 0.371 177.613 177.300 -0.096 0.000 1.147 152 P CA 1.427 64.439 63.100 -0.148 0.000 0.790 152 P CB -0.045 31.641 31.700 -0.024 0.000 0.780 153 Y N -1.996 118.294 120.300 -0.015 0.000 2.583 153 Y HA 0.457 5.007 4.550 0.000 0.000 0.294 153 Y C 0.658 176.527 175.900 -0.051 0.000 1.170 153 Y CA -1.563 56.519 58.100 -0.029 0.000 1.265 153 Y CB -1.125 37.320 38.460 -0.025 0.000 1.119 153 Y HN -0.330 nan 8.280 nan 0.000 0.522 154 V N 2.774 122.600 119.914 -0.147 0.000 2.585 154 V HA 0.048 4.168 4.120 0.000 0.000 0.296 154 V C 0.117 176.171 176.094 -0.067 0.000 1.035 154 V CA -0.584 61.658 62.300 -0.097 0.000 1.084 154 V CB 0.483 32.235 31.823 -0.117 0.000 0.953 154 V HN 0.451 nan 8.190 nan 0.000 0.483 155 K N 7.109 127.439 120.400 -0.115 0.000 2.316 155 K HA 0.392 4.712 4.320 0.000 0.000 0.289 155 K C -0.306 176.257 176.600 -0.061 0.000 1.070 155 K CA 0.010 56.216 56.287 -0.135 0.000 0.928 155 K CB 0.642 32.997 32.500 -0.242 0.000 1.039 155 K HN 0.611 nan 8.250 nan 0.000 0.480 156 R N 2.312 122.695 120.500 -0.195 0.000 2.532 156 R HA 0.327 4.667 4.340 0.000 0.000 0.295 156 R C -0.986 175.045 176.300 -0.448 0.000 0.968 156 R CA -0.734 55.271 56.100 -0.159 0.000 0.916 156 R CB 1.011 31.259 30.300 -0.087 0.000 1.124 156 R HN 0.471 nan 8.270 nan 0.000 0.463 157 Y N 2.020 122.315 120.300 -0.009 0.000 2.594 157 Y HA 0.258 4.808 4.550 0.000 0.000 0.338 157 Y C -0.325 175.537 175.900 -0.063 0.000 1.019 157 Y CA -0.826 57.263 58.100 -0.018 0.000 1.306 157 Y CB 1.403 39.861 38.460 -0.003 0.000 1.094 157 Y HN 0.381 nan 8.280 nan 0.000 0.534 158 M N 4.966 124.550 119.600 -0.027 0.000 2.151 158 M HA 0.414 4.894 4.480 0.000 0.000 0.349 158 M C -1.393 174.802 176.300 -0.174 0.000 1.284 158 M CA -0.250 54.956 55.300 -0.157 0.000 1.173 158 M CB 0.214 32.702 32.600 -0.186 0.000 1.469 158 M HN 0.313 nan 8.290 nan 0.000 0.439 159 M N 5.975 125.461 119.600 -0.190 0.000 2.080 159 M HA 0.283 4.763 4.480 0.000 0.000 0.350 159 M C -1.355 174.869 176.300 -0.126 0.000 1.143 159 M CA -0.241 55.002 55.300 -0.095 0.000 1.064 159 M CB -0.617 31.959 32.600 -0.040 0.000 1.429 159 M HN 0.465 nan 8.290 nan 0.000 0.418 160 Y N 1.125 121.427 120.300 0.003 0.000 2.376 160 Y HA 0.277 4.827 4.550 0.000 0.000 0.325 160 Y C 1.169 177.056 175.900 -0.022 0.000 1.199 160 Y CA -0.281 57.813 58.100 -0.010 0.000 1.206 160 Y CB 0.994 39.451 38.460 -0.006 0.000 1.229 160 Y HN 0.687 nan 8.280 nan 0.000 0.480 161 Q N 0.704 120.615 119.800 0.184 0.000 2.434 161 Q HA -0.267 4.073 4.340 0.000 0.000 0.299 161 Q C 0.607 176.613 176.000 0.010 0.000 1.286 161 Q CA 0.770 56.608 55.803 0.059 0.000 0.872 161 Q CB -0.553 28.203 28.738 0.031 0.000 1.193 161 Q HN 0.753 nan 8.270 nan 0.000 0.466 162 Q N -1.045 118.727 119.800 -0.048 0.000 2.061 162 Q HA 0.244 4.584 4.340 0.000 0.000 0.195 162 Q C 1.310 177.053 176.000 -0.427 0.000 0.967 162 Q CA 1.472 57.151 55.803 -0.206 0.000 0.829 162 Q CB 0.135 28.721 28.738 -0.252 0.000 0.900 162 Q HN 0.683 nan 8.270 nan 0.000 0.450 163 G N -0.135 108.492 108.800 -0.290 0.000 2.526 163 G HA2 -0.201 3.759 3.960 0.000 0.000 0.250 163 G HA3 -0.201 3.759 3.960 0.000 0.000 0.250 163 G C 0.177 174.868 174.900 -0.348 0.000 1.289 163 G CA -0.050 44.929 45.100 -0.203 0.000 0.947 163 G HN 0.127 nan 8.290 nan 0.000 0.517 164 S N 0.136 115.735 115.700 -0.169 0.000 2.562 164 S HA 0.136 4.607 4.470 0.000 0.000 0.221 164 S C 1.678 176.072 174.600 -0.344 0.000 0.975 164 S CA 1.738 59.796 58.200 -0.236 0.000 0.918 164 S CB -0.355 62.736 63.200 -0.180 0.000 0.772 164 S HN 0.800 nan 8.310 nan 0.000 0.531 165 F N 0.153 120.037 119.950 -0.109 0.000 2.776 165 F HA 0.542 5.069 4.527 0.000 0.000 0.300 165 F C 1.687 177.430 175.800 -0.096 0.000 1.116 165 F CA -0.188 57.744 58.000 -0.113 0.000 1.375 165 F CB -0.583 38.413 39.000 -0.006 0.000 1.109 165 F HN 0.088 nan 8.300 nan 0.000 0.585 166 A N 1.072 123.716 122.820 -0.292 0.000 2.235 166 A HA 0.319 4.639 4.320 0.000 0.000 0.208 166 A C 2.281 179.825 177.584 -0.067 0.000 1.172 166 A CA 0.744 52.675 52.037 -0.175 0.000 0.786 166 A CB -1.488 17.317 19.000 -0.325 0.000 0.804 166 A HN 0.491 nan 8.150 nan 0.000 0.479 167 G N -0.122 108.641 108.800 -0.061 0.000 2.403 167 G HA2 0.083 4.043 3.960 0.000 0.000 0.216 167 G HA3 0.083 4.043 3.960 0.000 0.000 0.216 167 G C 1.411 176.298 174.900 -0.021 0.000 1.154 167 G CA 1.036 46.118 45.100 -0.030 0.000 0.784 167 G HN 0.566 nan 8.290 nan 0.000 0.538 168 G N 0.467 109.266 108.800 -0.001 0.000 2.394 168 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 168 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 168 G C 1.849 176.753 174.900 0.007 0.000 1.176 168 G CA 1.695 46.788 45.100 -0.011 0.000 0.786 168 G HN 0.344 nan 8.290 nan 0.000 0.533 169 T N 1.449 116.050 114.554 0.079 0.000 2.653 169 T HA -0.237 4.113 4.350 0.000 0.000 0.268 169 T C 2.661 177.356 174.700 -0.009 0.000 1.035 169 T CA 2.336 64.476 62.100 0.067 0.000 1.154 169 T CB -0.726 68.237 68.868 0.158 0.000 0.862 169 T HN 0.394 nan 8.240 nan 0.000 0.441 170 V N 0.314 120.214 119.914 -0.023 0.000 2.515 170 V HA -0.039 4.081 4.120 0.000 0.000 0.250 170 V C 2.274 178.321 176.094 -0.078 0.000 1.058 170 V CA 1.407 63.675 62.300 -0.054 0.000 1.064 170 V CB -1.135 30.657 31.823 -0.052 0.000 0.675 170 V HN 0.451 nan 8.190 nan 0.000 0.461 171 L N -0.005 121.177 121.223 -0.069 0.000 2.109 171 L HA -0.040 4.300 4.340 0.000 0.000 0.207 171 L C 2.978 179.789 176.870 -0.099 0.000 1.086 171 L CA 2.087 56.877 54.840 -0.083 0.000 0.760 171 L CB -0.659 41.354 42.059 -0.076 0.000 0.910 171 L HN 0.311 nan 8.230 nan 0.000 0.437 172 R N 0.355 120.796 120.500 -0.098 0.000 2.091 172 R HA -0.232 4.108 4.340 0.000 0.000 0.238 172 R C 2.305 178.528 176.300 -0.129 0.000 1.136 172 R CA 1.645 57.672 56.100 -0.121 0.000 0.959 172 R CB -0.293 29.938 30.300 -0.114 0.000 0.856 172 R HN 0.190 nan 8.270 nan 0.000 0.437 173 L N 0.674 121.822 121.223 -0.126 0.000 1.976 173 L HA -0.042 4.298 4.340 0.000 0.000 0.209 173 L C 2.332 179.069 176.870 -0.221 0.000 1.071 173 L CA 2.350 57.088 54.840 -0.170 0.000 0.746 173 L CB -1.078 40.880 42.059 -0.169 0.000 0.890 173 L HN 0.262 nan 8.230 nan 0.000 0.432 174 A N -0.514 122.184 122.820 -0.202 0.000 1.940 174 A HA -0.291 4.029 4.320 0.000 0.000 0.219 174 A C 2.443 179.915 177.584 -0.187 0.000 1.176 174 A CA 2.079 53.988 52.037 -0.213 0.000 0.631 174 A CB -0.731 18.171 19.000 -0.163 0.000 0.814 174 A HN 0.584 nan 8.150 nan 0.000 0.446 175 K N -0.394 119.918 120.400 -0.146 0.000 2.009 175 K HA -0.242 4.078 4.320 0.000 0.000 0.210 175 K C 1.333 177.853 176.600 -0.134 0.000 1.049 175 K CA 1.945 58.159 56.287 -0.121 0.000 0.929 175 K CB -0.303 32.138 32.500 -0.099 0.000 0.714 175 K HN 0.374 nan 8.250 nan 0.000 0.440 176 D N 0.841 121.153 120.400 -0.147 0.000 2.178 176 D HA -0.131 4.510 4.640 0.000 0.000 0.201 176 D C 2.037 178.234 176.300 -0.171 0.000 0.980 176 D CA 0.876 54.795 54.000 -0.135 0.000 0.842 176 D CB -0.084 40.642 40.800 -0.124 0.000 0.948 176 D HN 0.276 nan 8.370 nan 0.000 0.472 177 L N 0.533 121.603 121.223 -0.256 0.000 2.046 177 L HA -0.143 4.197 4.340 0.000 0.000 0.208 177 L C 2.515 179.158 176.870 -0.377 0.000 1.077 177 L CA 1.207 55.817 54.840 -0.383 0.000 0.747 177 L CB -0.418 41.304 42.059 -0.562 0.000 0.896 177 L HN -0.011 nan 8.230 nan 0.000 0.432 178 A N -0.195 122.459 122.820 -0.277 0.000 1.897 178 A HA -0.163 4.157 4.320 0.000 0.000 0.215 178 A C 2.145 179.659 177.584 -0.117 0.000 1.181 178 A CA 1.209 53.128 52.037 -0.196 0.000 0.620 178 A CB -0.342 18.570 19.000 -0.148 0.000 0.821 178 A HN 0.397 nan 8.150 nan 0.000 0.443 179 E N -0.536 119.605 120.200 -0.098 0.000 2.110 179 E HA -0.184 4.166 4.350 0.000 0.000 0.193 179 E C 1.502 178.074 176.600 -0.046 0.000 0.988 179 E CA 1.233 57.598 56.400 -0.058 0.000 0.804 179 E CB -0.135 29.535 29.700 -0.051 0.000 0.745 179 E HN 0.610 nan 8.360 nan 0.000 0.458 180 N N 0.314 118.980 118.700 -0.056 0.000 2.412 180 N HA -0.013 4.727 4.740 0.000 0.000 0.184 180 N C -0.782 174.722 175.510 -0.010 0.000 1.101 180 N CA 0.212 53.244 53.050 -0.029 0.000 0.881 180 N CB 0.488 38.956 38.487 -0.031 0.000 0.969 180 N HN -0.042 nan 8.380 nan 0.000 0.459 181 N N 0.846 119.534 118.700 -0.020 0.000 2.576 181 N HA 0.027 4.767 4.740 0.000 0.000 0.269 181 N C -1.377 174.150 175.510 0.028 0.000 1.058 181 N CA -0.385 52.679 53.050 0.024 0.000 0.860 181 N CB 1.602 40.121 38.487 0.053 0.000 1.249 181 N HN 0.166 nan 8.380 nan 0.000 0.525 182 K N 0.572 120.994 120.400 0.035 0.000 2.491 182 K HA 0.063 4.383 4.320 0.000 0.000 0.279 182 K C 1.097 177.732 176.600 0.058 0.000 1.026 182 K CA 1.332 57.641 56.287 0.037 0.000 1.070 182 K CB 0.094 32.614 32.500 0.033 0.000 0.887 182 K HN 0.718 nan 8.250 nan 0.000 0.481 183 G N 2.133 110.968 108.800 0.059 0.000 2.205 183 G HA2 -0.343 3.617 3.960 0.000 0.000 0.261 183 G HA3 -0.343 3.617 3.960 0.000 0.000 0.261 183 G C 0.217 175.180 174.900 0.105 0.000 0.980 183 G CA 0.218 45.368 45.100 0.083 0.000 0.632 183 G HN 0.996 nan 8.290 nan 0.000 0.533 184 A N 0.447 123.323 122.820 0.092 0.000 2.540 184 A HA 0.575 4.895 4.320 0.000 0.000 0.239 184 A C 0.691 178.311 177.584 0.059 0.000 1.061 184 A CA 0.511 52.620 52.037 0.119 0.000 0.758 184 A CB 0.227 19.224 19.000 -0.005 0.000 0.991 184 A HN 0.400 nan 8.150 nan 0.000 0.502 185 R N 2.219 122.768 120.500 0.082 0.000 2.435 185 R HA 0.401 4.741 4.340 0.000 0.000 0.308 185 R C -1.538 174.710 176.300 -0.086 0.000 0.975 185 R CA -0.538 55.531 56.100 -0.051 0.000 0.867 185 R CB 1.433 31.720 30.300 -0.023 0.000 1.171 185 R HN 0.440 nan 8.270 nan 0.000 0.470 186 V N 4.883 124.701 119.914 -0.160 0.000 2.350 186 V HA 0.249 4.369 4.120 0.000 0.000 0.276 186 V C 0.078 176.075 176.094 -0.162 0.000 1.028 186 V CA -0.888 61.349 62.300 -0.106 0.000 0.860 186 V CB 1.399 33.134 31.823 -0.147 0.000 0.990 186 V HN 0.470 nan 8.190 nan 0.000 0.453 187 L N 7.561 128.717 121.223 -0.112 0.000 2.290 187 L HA 0.571 4.911 4.340 0.000 0.000 0.284 187 L C -0.283 176.538 176.870 -0.082 0.000 1.078 187 L CA 0.438 55.201 54.840 -0.127 0.000 0.815 187 L CB 1.347 43.350 42.059 -0.094 0.000 1.162 187 L HN 0.422 nan 8.230 nan 0.000 0.435 188 V N 6.084 125.940 119.914 -0.097 0.000 2.417 188 V HA 0.560 4.680 4.120 0.000 0.000 0.291 188 V C -0.478 175.578 176.094 -0.063 0.000 1.024 188 V CA -0.594 61.661 62.300 -0.075 0.000 0.861 188 V CB 1.707 33.479 31.823 -0.084 0.000 0.985 188 V HN 0.550 nan 8.190 nan 0.000 0.436 189 V N 4.028 123.914 119.914 -0.048 0.000 2.447 189 V HA 0.325 4.445 4.120 0.000 0.000 0.292 189 V C -0.389 175.686 176.094 -0.031 0.000 1.021 189 V CA -0.437 61.839 62.300 -0.040 0.000 0.850 189 V CB 1.744 33.545 31.823 -0.038 0.000 1.005 189 V HN 0.958 nan 8.190 nan 0.000 0.426 190 C N 3.657 122.949 119.300 -0.014 0.000 2.273 190 C HA 0.744 5.204 4.460 0.000 0.000 0.328 190 C C 0.651 175.660 174.990 0.031 0.000 1.275 190 C CA -0.248 58.772 59.018 0.003 0.000 1.704 190 C CB 0.637 28.389 27.740 0.020 0.000 2.326 190 C HN 0.867 nan 8.230 nan 0.000 0.517 191 S N 3.216 118.931 115.700 0.024 0.000 2.672 191 S HA 0.509 4.979 4.470 0.000 0.000 0.291 191 S C -1.238 173.386 174.600 0.041 0.000 1.145 191 S CA -0.359 57.866 58.200 0.042 0.000 1.013 191 S CB 0.538 63.752 63.200 0.025 0.000 1.017 191 S HN 0.752 nan 8.310 nan 0.000 0.487 192 E N 2.917 123.151 120.200 0.056 0.000 2.199 192 E HA 0.517 4.867 4.350 0.000 0.000 0.265 192 E C -1.224 175.410 176.600 0.057 0.000 0.882 192 E CA -0.645 55.787 56.400 0.053 0.000 0.759 192 E CB 2.071 31.812 29.700 0.068 0.000 1.148 192 E HN 0.433 nan 8.360 nan 0.000 0.412 193 V N 2.045 121.981 119.914 0.038 0.000 2.525 193 V HA 0.170 4.290 4.120 0.000 0.000 0.299 193 V C 1.033 177.154 176.094 0.043 0.000 1.034 193 V CA -0.698 61.626 62.300 0.040 0.000 0.863 193 V CB 1.676 33.479 31.823 -0.033 0.000 0.999 193 V HN 0.821 nan 8.190 nan 0.000 0.423 194 T N 0.402 115.011 114.554 0.092 0.000 3.284 194 T HA 0.068 4.418 4.350 0.000 0.000 0.252 194 T C 1.640 176.431 174.700 0.152 0.000 1.144 194 T CA 0.686 62.844 62.100 0.098 0.000 1.021 194 T CB 0.178 69.137 68.868 0.152 0.000 0.984 194 T HN 0.777 nan 8.240 nan 0.000 0.545 195 A N 1.236 124.131 122.820 0.126 0.000 2.076 195 A HA 0.039 4.359 4.320 0.000 0.000 0.220 195 A C 2.312 179.965 177.584 0.114 0.000 1.160 195 A CA 1.413 53.532 52.037 0.135 0.000 0.653 195 A CB -0.795 18.252 19.000 0.077 0.000 0.801 195 A HN 0.521 nan 8.150 nan 0.000 0.455 196 V N -0.259 119.695 119.914 0.066 0.000 3.129 196 V HA -0.086 4.034 4.120 0.000 0.000 0.259 196 V C 2.459 178.594 176.094 0.068 0.000 1.116 196 V CA 1.959 64.286 62.300 0.045 0.000 1.127 196 V CB -0.767 31.059 31.823 0.005 0.000 0.742 196 V HN 0.829 nan 8.190 nan 0.000 0.474 197 T N -3.552 111.062 114.554 0.100 0.000 2.971 197 T HA 0.187 4.537 4.350 0.000 0.000 0.252 197 T C 0.519 175.306 174.700 0.145 0.000 1.022 197 T CA -0.328 61.831 62.100 0.099 0.000 0.980 197 T CB -0.289 68.609 68.868 0.051 0.000 1.044 197 T HN 0.169 nan 8.240 nan 0.000 0.501 198 F N 4.919 124.920 119.950 0.085 0.000 2.612 198 F HA 0.319 4.846 4.527 0.000 0.000 0.389 198 F C 0.623 176.498 175.800 0.126 0.000 1.055 198 F CA -0.215 57.872 58.000 0.144 0.000 1.232 198 F CB 0.380 39.483 39.000 0.172 0.000 1.044 198 F HN 0.395 nan 8.300 nan 0.000 0.560 199 R N 4.207 124.452 120.500 -0.425 0.000 2.716 199 R HA 0.624 4.964 4.340 0.000 0.000 0.271 199 R C -0.517 175.628 176.300 -0.259 0.000 1.028 199 R CA -0.837 55.158 56.100 -0.174 0.000 0.883 199 R CB 0.373 30.631 30.300 -0.069 0.000 1.250 199 R HN 0.764 nan 8.270 nan 0.000 0.465 200 G N 0.892 109.596 108.800 -0.161 0.000 2.684 200 G HA2 0.403 4.363 3.960 0.000 0.000 0.255 200 G HA3 0.403 4.363 3.960 0.000 0.000 0.255 200 G C -2.243 172.568 174.900 -0.147 0.000 1.219 200 G CA -1.046 43.870 45.100 -0.307 0.000 0.901 200 G HN 0.517 nan 8.290 nan 0.000 0.548 201 P HA 0.350 nan 4.420 nan 0.000 0.281 201 P C -0.759 176.379 177.300 -0.269 0.000 1.249 201 P CA -0.399 62.514 63.100 -0.312 0.000 0.810 201 P CB 1.882 33.235 31.700 -0.577 0.000 1.008 202 S N 0.459 115.986 115.700 -0.287 0.000 2.575 202 S HA 0.325 4.795 4.470 0.000 0.000 0.278 202 S C 0.459 174.951 174.600 -0.181 0.000 1.139 202 S CA -0.611 57.406 58.200 -0.306 0.000 0.954 202 S CB 0.609 63.415 63.200 -0.656 0.000 1.054 202 S HN 0.457 nan 8.310 nan 0.000 0.483 203 D N 2.695 123.027 120.400 -0.113 0.000 2.348 203 D HA -0.064 4.576 4.640 0.000 0.000 0.216 203 D C 1.421 177.655 176.300 -0.111 0.000 0.970 203 D CA 1.285 55.241 54.000 -0.073 0.000 0.889 203 D CB -0.556 40.222 40.800 -0.036 0.000 0.912 203 D HN 0.550 nan 8.370 nan 0.000 0.524 204 T N -3.638 110.804 114.554 -0.186 0.000 3.086 204 T HA 0.050 4.400 4.350 0.000 0.000 0.250 204 T C 0.397 174.739 174.700 -0.596 0.000 1.074 204 T CA -0.173 61.737 62.100 -0.317 0.000 0.988 204 T CB -0.263 68.427 68.868 -0.297 0.000 0.988 204 T HN 0.232 nan 8.240 nan 0.000 0.530 205 H N 0.840 119.825 119.070 -0.142 0.000 2.597 205 H HA 0.366 4.922 4.556 0.000 0.000 0.225 205 H C 0.729 176.009 175.328 -0.080 0.000 1.422 205 H CA -0.428 55.551 56.048 -0.115 0.000 1.335 205 H CB 0.359 29.980 29.762 -0.236 0.000 1.783 205 H HN 0.214 nan 8.280 nan 0.000 0.513 206 L N 0.196 121.440 121.223 0.034 0.000 2.141 206 L HA -0.181 4.159 4.340 0.000 0.000 0.209 206 L C 2.230 179.154 176.870 0.090 0.000 1.094 206 L CA 1.294 56.167 54.840 0.055 0.000 0.763 206 L CB -0.173 41.913 42.059 0.045 0.000 0.908 206 L HN 0.355 nan 8.230 nan 0.000 0.437 207 D N -0.611 119.854 120.400 0.107 0.000 2.116 207 D HA -0.267 4.373 4.640 0.000 0.000 0.193 207 D C 2.171 178.544 176.300 0.122 0.000 0.998 207 D CA 1.754 55.826 54.000 0.120 0.000 0.836 207 D CB -0.638 40.249 40.800 0.145 0.000 0.951 207 D HN 0.229 nan 8.370 nan 0.000 0.449 208 S N -0.719 115.057 115.700 0.127 0.000 2.399 208 S HA -0.106 4.364 4.470 0.000 0.000 0.231 208 S C 1.874 176.538 174.600 0.106 0.000 1.022 208 S CA 0.531 58.808 58.200 0.127 0.000 0.983 208 S CB -0.477 62.836 63.200 0.188 0.000 0.803 208 S HN 0.220 nan 8.310 nan 0.000 0.480 209 L N 1.564 122.839 121.223 0.087 0.000 2.046 209 L HA 0.023 4.364 4.340 0.000 0.000 0.208 209 L C 2.410 179.381 176.870 0.169 0.000 1.077 209 L CA 1.540 56.418 54.840 0.065 0.000 0.747 209 L CB -0.763 41.346 42.059 0.084 0.000 0.896 209 L HN 0.224 nan 8.230 nan 0.000 0.432 210 V N -0.241 119.768 119.914 0.158 0.000 2.343 210 V HA -0.233 3.888 4.120 0.000 0.000 0.247 210 V C 2.535 178.699 176.094 0.117 0.000 1.051 210 V CA 1.845 64.230 62.300 0.141 0.000 1.036 210 V CB -1.400 30.472 31.823 0.082 0.000 0.654 210 V HN 0.634 nan 8.190 nan 0.000 0.451 211 G N -1.175 107.704 108.800 0.132 0.000 2.448 211 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 211 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 211 G C 1.448 176.502 174.900 0.258 0.000 1.127 211 G CA 0.387 45.618 45.100 0.218 0.000 0.766 211 G HN 0.459 nan 8.290 nan 0.000 0.552 212 Q N 0.569 120.471 119.800 0.169 0.000 2.119 212 Q HA 0.045 4.385 4.340 0.000 0.000 0.201 212 Q C 2.823 178.993 176.000 0.282 0.000 0.972 212 Q CA 1.325 57.193 55.803 0.109 0.000 0.847 212 Q CB -0.626 27.964 28.738 -0.247 0.000 0.903 212 Q HN 0.475 nan 8.270 nan 0.000 0.433 213 A N -0.111 122.922 122.820 0.355 0.000 2.067 213 A HA 0.016 4.336 4.320 0.000 0.000 0.217 213 A C 1.935 179.500 177.584 -0.033 0.000 1.156 213 A CA 0.726 52.837 52.037 0.123 0.000 0.683 213 A CB -0.126 18.850 19.000 -0.041 0.000 0.808 213 A HN 0.306 nan 8.150 nan 0.000 0.455 214 L N -2.899 118.302 121.223 -0.037 0.000 2.577 214 L HA 0.324 4.665 4.340 0.000 0.000 0.225 214 L C -0.058 176.741 176.870 -0.119 0.000 1.053 214 L CA -0.357 54.394 54.840 -0.147 0.000 0.866 214 L CB -0.067 41.825 42.059 -0.279 0.000 1.132 214 L HN 0.170 nan 8.230 nan 0.000 0.486 215 F N 1.084 121.008 119.950 -0.044 0.000 2.443 215 F HA 0.504 5.031 4.527 0.000 0.000 0.353 215 F C 1.007 176.798 175.800 -0.015 0.000 1.101 215 F CA -0.155 57.827 58.000 -0.029 0.000 1.226 215 F CB 0.999 39.979 39.000 -0.033 0.000 1.140 215 F HN -0.166 nan 8.300 nan 0.000 0.557 216 G N 1.589 110.508 108.800 0.199 0.000 2.658 216 G HA2 0.496 4.456 3.960 0.000 0.000 0.292 216 G HA3 0.496 4.456 3.960 0.000 0.000 0.292 216 G C -1.859 173.129 174.900 0.147 0.000 1.320 216 G CA -0.840 44.341 45.100 0.135 0.000 0.933 216 G HN 0.376 nan 8.290 nan 0.000 0.476 217 D N -0.742 119.752 120.400 0.158 0.000 2.193 217 D HA 0.672 5.312 4.640 0.000 0.000 0.249 217 D C 0.455 176.815 176.300 0.100 0.000 1.034 217 D CA 0.432 54.518 54.000 0.145 0.000 0.902 217 D CB 1.733 42.639 40.800 0.177 0.000 1.182 217 D HN 0.818 nan 8.370 nan 0.000 0.436 218 G N -0.964 107.877 108.800 0.069 0.000 2.404 218 G HA2 0.586 4.546 3.960 0.000 0.000 0.298 218 G HA3 0.586 4.546 3.960 0.000 0.000 0.298 218 G C -1.876 173.124 174.900 0.167 0.000 1.577 218 G CA -0.478 44.665 45.100 0.072 0.000 0.847 218 G HN 0.556 nan 8.290 nan 0.000 0.598 219 A N -0.432 122.546 122.820 0.263 0.000 2.386 219 A HA 1.078 5.398 4.320 0.000 0.000 0.311 219 A C 0.017 177.684 177.584 0.138 0.000 1.068 219 A CA 0.082 52.230 52.037 0.185 0.000 0.743 219 A CB 1.735 20.776 19.000 0.068 0.000 1.258 219 A HN 2.463 nan 8.150 nan 0.000 0.429 220 A N 0.542 123.393 122.820 0.053 0.000 2.435 220 A HA 0.932 5.252 4.320 0.000 0.000 0.304 220 A C -0.314 177.215 177.584 -0.093 0.000 1.064 220 A CA 0.012 51.956 52.037 -0.155 0.000 0.727 220 A CB 1.518 20.419 19.000 -0.165 0.000 1.284 220 A HN 2.433 nan 8.150 nan 0.000 0.415 221 A N 1.422 124.167 122.820 -0.126 0.000 2.435 221 A HA 0.829 5.149 4.320 0.000 0.000 0.304 221 A C -0.982 176.543 177.584 -0.099 0.000 1.064 221 A CA -0.438 51.543 52.037 -0.093 0.000 0.727 221 A CB 0.942 19.892 19.000 -0.082 0.000 1.284 221 A HN 0.915 nan 8.150 nan 0.000 0.415 222 L N 1.734 122.898 121.223 -0.099 0.000 2.309 222 L HA 0.637 4.977 4.340 0.000 0.000 0.261 222 L C -0.942 175.827 176.870 -0.169 0.000 1.021 222 L CA -0.932 53.842 54.840 -0.110 0.000 0.823 222 L CB 1.812 43.816 42.059 -0.092 0.000 1.366 222 L HN 0.454 nan 8.230 nan 0.000 0.423 223 I N 2.221 122.654 120.570 -0.228 0.000 2.389 223 I HA 0.459 4.629 4.170 0.000 0.000 0.288 223 I C -0.419 175.508 176.117 -0.318 0.000 0.999 223 I CA -0.463 60.594 61.300 -0.405 0.000 1.129 223 I CB 1.931 39.479 38.000 -0.754 0.000 1.288 223 I HN 0.197 nan 8.210 nan 0.000 0.444 224 V N 5.011 124.759 119.914 -0.277 0.000 2.604 224 V HA 0.938 5.058 4.120 0.000 0.000 0.305 224 V C 0.251 176.232 176.094 -0.187 0.000 1.043 224 V CA -0.429 61.760 62.300 -0.186 0.000 0.888 224 V CB 2.092 33.829 31.823 -0.143 0.000 0.995 224 V HN 0.953 nan 8.190 nan 0.000 0.429 225 G N 1.955 110.681 108.800 -0.123 0.000 2.720 225 G HA2 0.586 4.547 3.960 0.000 0.000 0.295 225 G HA3 0.586 4.547 3.960 0.000 0.000 0.295 225 G C -1.161 173.716 174.900 -0.037 0.000 1.437 225 G CA -0.435 44.617 45.100 -0.079 0.000 0.886 225 G HN 0.588 nan 8.290 nan 0.000 0.509 226 S N 0.193 115.878 115.700 -0.024 0.000 2.687 226 S HA 0.555 5.026 4.470 0.000 0.000 0.283 226 S C -0.508 174.100 174.600 0.014 0.000 1.170 226 S CA -0.371 57.824 58.200 -0.008 0.000 1.008 226 S CB 1.053 64.246 63.200 -0.013 0.000 1.026 226 S HN 0.723 nan 8.310 nan 0.000 0.541 227 D N 0.967 121.378 120.400 0.018 0.000 2.828 227 D HA -0.092 4.548 4.640 0.000 0.000 0.241 227 D C -2.508 173.815 176.300 0.038 0.000 1.142 227 D CA 0.128 54.143 54.000 0.025 0.000 0.755 227 D CB -1.595 39.220 40.800 0.025 0.000 1.014 227 D HN 0.258 nan 8.370 nan 0.000 0.420 228 P HA 0.056 nan 4.420 nan 0.000 0.267 228 P C 0.295 177.625 177.300 0.050 0.000 1.200 228 P CA -0.403 62.732 63.100 0.059 0.000 0.772 228 P CB 0.756 32.485 31.700 0.049 0.000 0.855 229 V N 5.258 125.208 119.914 0.060 0.000 2.405 229 V HA 0.113 4.233 4.120 0.000 0.000 0.264 229 V C -1.897 174.209 176.094 0.021 0.000 1.048 229 V CA -1.414 60.906 62.300 0.034 0.000 0.966 229 V CB 0.139 31.979 31.823 0.027 0.000 1.015 229 V HN 0.544 nan 8.190 nan 0.000 0.477 230 P HA 0.063 nan 4.420 nan 0.000 0.261 230 P C 0.534 177.832 177.300 -0.004 0.000 1.183 230 P CA 0.440 63.542 63.100 0.003 0.000 0.761 230 P CB 0.161 31.862 31.700 0.000 0.000 0.785 231 E N 1.042 121.238 120.200 -0.007 0.000 3.799 231 E HA -0.229 4.121 4.350 0.000 0.000 0.320 231 E C 0.628 177.217 176.600 -0.018 0.000 0.760 231 E CA 0.568 56.960 56.400 -0.013 0.000 1.153 231 E CB -1.039 28.652 29.700 -0.015 0.000 1.589 231 E HN 0.374 nan 8.360 nan 0.000 0.448 232 I N 0.029 120.588 120.570 -0.018 0.000 3.443 232 I HA 0.169 4.339 4.170 0.000 0.000 0.277 232 I C 1.135 177.236 176.117 -0.026 0.000 1.169 232 I CA 0.787 62.066 61.300 -0.036 0.000 1.419 232 I CB -0.384 37.589 38.000 -0.045 0.000 1.331 232 I HN 0.020 nan 8.210 nan 0.000 0.458 233 E N 1.478 121.687 120.200 0.017 0.000 2.254 233 E HA 0.323 4.673 4.350 0.000 0.000 0.261 233 E C -0.102 176.534 176.600 0.060 0.000 1.051 233 E CA -0.521 55.927 56.400 0.081 0.000 0.902 233 E CB 1.762 31.555 29.700 0.155 0.000 1.168 233 E HN -0.047 nan 8.360 nan 0.000 0.423 234 K N 2.338 122.784 120.400 0.077 0.000 2.664 234 K HA 0.313 4.633 4.320 0.000 0.000 0.234 234 K C -2.798 173.801 176.600 -0.002 0.000 0.980 234 K CA -1.920 54.380 56.287 0.022 0.000 0.996 234 K CB 1.308 33.815 32.500 0.012 0.000 1.190 234 K HN 0.141 nan 8.250 nan 0.000 0.479 235 P HA -0.003 nan 4.420 nan 0.000 0.265 235 P C -0.045 177.188 177.300 -0.112 0.000 1.187 235 P CA 0.268 63.340 63.100 -0.046 0.000 0.766 235 P CB 0.673 32.345 31.700 -0.047 0.000 0.820 236 I N 0.306 120.783 120.570 -0.156 0.000 3.673 236 I HA 0.194 4.364 4.170 0.000 0.000 0.281 236 I C 0.163 175.882 176.117 -0.663 0.000 1.182 236 I CA 0.488 61.570 61.300 -0.363 0.000 1.391 236 I CB 0.205 38.046 38.000 -0.265 0.000 1.383 236 I HN 0.178 nan 8.210 nan 0.000 0.456 237 F N 0.617 120.552 119.950 -0.024 0.000 2.613 237 F HA 0.446 4.973 4.527 0.000 0.000 0.310 237 F C -0.396 175.404 175.800 -0.001 0.000 1.085 237 F CA -0.965 57.037 58.000 0.004 0.000 0.945 237 F CB 1.611 40.638 39.000 0.045 0.000 1.298 237 F HN -0.205 nan 8.300 nan 0.000 0.455 238 E N 1.902 122.231 120.200 0.215 0.000 2.207 238 E HA 0.546 4.896 4.350 0.000 0.000 0.270 238 E C -1.008 175.668 176.600 0.127 0.000 0.927 238 E CA -0.902 55.566 56.400 0.113 0.000 0.799 238 E CB 2.303 32.034 29.700 0.052 0.000 1.172 238 E HN 0.451 nan 8.360 nan 0.000 0.404 239 M N 2.133 121.782 119.600 0.081 0.000 2.233 239 M HA 0.176 4.656 4.480 0.000 0.000 0.355 239 M C 0.216 176.571 176.300 0.091 0.000 1.191 239 M CA -0.210 55.129 55.300 0.063 0.000 1.101 239 M CB 1.477 34.084 32.600 0.011 0.000 1.592 239 M HN 0.403 nan 8.290 nan 0.000 0.461 240 V N 2.107 122.105 119.914 0.139 0.000 3.090 240 V HA 0.220 4.340 4.120 0.000 0.000 0.237 240 V C -0.497 175.720 176.094 0.205 0.000 1.209 240 V CA 0.294 62.709 62.300 0.192 0.000 1.209 240 V CB 0.568 32.591 31.823 0.333 0.000 0.971 240 V HN 0.899 nan 8.190 nan 0.000 0.477 241 W N 0.260 121.515 121.300 -0.075 0.000 3.213 241 W HA 0.570 5.230 4.660 0.000 0.000 0.318 241 W C -0.892 175.540 176.519 -0.145 0.000 1.248 241 W CA 0.058 57.331 57.345 -0.120 0.000 1.187 241 W CB 1.679 31.030 29.460 -0.181 0.000 1.403 241 W HN 0.069 nan 8.180 nan 0.000 0.556 242 T N 1.213 115.385 114.554 -0.637 0.000 2.864 242 T HA 0.923 5.273 4.350 0.000 0.000 0.299 242 T C -1.027 173.040 174.700 -1.055 0.000 1.166 242 T CA -0.491 61.270 62.100 -0.565 0.000 1.007 242 T CB 1.581 70.240 68.868 -0.348 0.000 1.219 242 T HN 1.329 nan 8.240 nan 0.000 0.506 243 A N 0.741 123.187 122.820 -0.623 0.000 2.594 243 A HA 0.802 5.122 4.320 0.000 0.000 0.295 243 A C -1.404 176.054 177.584 -0.210 0.000 1.071 243 A CA -0.821 50.923 52.037 -0.488 0.000 0.685 243 A CB 2.058 20.842 19.000 -0.360 0.000 1.285 243 A HN 0.992 nan 8.150 nan 0.000 0.405 244 Q N 0.798 120.501 119.800 -0.161 0.000 2.304 244 Q HA 0.648 4.988 4.340 0.000 0.000 0.270 244 Q C -1.234 174.713 176.000 -0.087 0.000 1.035 244 Q CA -0.273 55.459 55.803 -0.118 0.000 0.781 244 Q CB 2.196 30.847 28.738 -0.146 0.000 1.261 244 Q HN 0.882 nan 8.270 nan 0.000 0.444 245 T N 2.809 117.330 114.554 -0.056 0.000 2.864 245 T HA 0.669 5.020 4.350 0.000 0.000 0.289 245 T C -1.157 173.512 174.700 -0.052 0.000 1.082 245 T CA -0.526 61.550 62.100 -0.039 0.000 1.009 245 T CB 1.081 69.953 68.868 0.007 0.000 1.234 245 T HN 0.561 nan 8.240 nan 0.000 0.526 246 I N 2.444 122.993 120.570 -0.036 0.000 2.382 246 I HA 0.542 4.713 4.170 0.000 0.000 0.286 246 I C 0.555 176.668 176.117 -0.006 0.000 1.002 246 I CA -1.052 60.230 61.300 -0.030 0.000 1.135 246 I CB 1.502 39.484 38.000 -0.030 0.000 1.288 246 I HN 0.753 nan 8.210 nan 0.000 0.448 247 A N 9.181 132.002 122.820 0.002 0.000 2.445 247 A HA 0.464 4.784 4.320 0.000 0.000 0.242 247 A C -2.269 175.318 177.584 0.005 0.000 1.075 247 A CA -0.905 51.134 52.037 0.004 0.000 0.777 247 A CB -0.386 18.613 19.000 -0.001 0.000 1.013 247 A HN 0.452 nan 8.150 nan 0.000 0.493 248 P HA 0.189 nan 4.420 nan 0.000 0.274 248 P C -0.809 176.495 177.300 0.006 0.000 1.231 248 P CA 0.068 63.172 63.100 0.006 0.000 0.790 248 P CB 0.574 32.278 31.700 0.006 0.000 0.951 249 D N -0.048 120.358 120.400 0.009 0.000 2.870 249 D HA -0.126 4.514 4.640 0.000 0.000 0.228 249 D C 0.408 176.716 176.300 0.014 0.000 1.147 249 D CA 1.551 55.558 54.000 0.011 0.000 0.757 249 D CB -1.873 38.932 40.800 0.007 0.000 1.091 249 D HN 0.560 nan 8.370 nan 0.000 0.429 250 S N -1.346 114.365 115.700 0.018 0.000 2.846 250 S HA 0.143 4.613 4.470 0.000 0.000 0.249 250 S C 0.274 174.897 174.600 0.039 0.000 1.028 250 S CA -0.529 57.687 58.200 0.026 0.000 1.043 250 S CB 0.883 64.096 63.200 0.022 0.000 0.990 250 S HN 0.238 nan 8.310 nan 0.000 0.564 251 E N 1.274 121.496 120.200 0.036 0.000 2.480 251 E HA 0.374 4.724 4.350 0.000 0.000 0.258 251 E C 1.210 177.844 176.600 0.057 0.000 0.984 251 E CA 1.172 57.599 56.400 0.045 0.000 0.930 251 E CB -0.210 29.512 29.700 0.037 0.000 0.936 251 E HN 0.678 nan 8.360 nan 0.000 0.466 252 G N 2.920 111.763 108.800 0.072 0.000 2.148 252 G HA2 -0.379 3.581 3.960 0.000 0.000 0.254 252 G HA3 -0.379 3.581 3.960 0.000 0.000 0.254 252 G C 0.881 175.844 174.900 0.105 0.000 0.981 252 G CA 0.599 45.753 45.100 0.090 0.000 0.670 252 G HN 0.756 nan 8.290 nan 0.000 0.528 253 A N -0.644 122.233 122.820 0.096 0.000 1.883 253 A HA 0.389 4.709 4.320 0.000 0.000 0.217 253 A C 1.234 178.901 177.584 0.140 0.000 1.186 253 A CA 1.609 53.706 52.037 0.100 0.000 0.624 253 A CB -0.009 19.039 19.000 0.080 0.000 0.822 253 A HN 0.988 nan 8.150 nan 0.000 0.444 254 I N 0.669 121.340 120.570 0.167 0.000 2.448 254 I HA 0.283 4.453 4.170 0.000 0.000 0.281 254 I C -1.627 174.624 176.117 0.223 0.000 1.027 254 I CA -0.593 60.847 61.300 0.233 0.000 1.111 254 I CB 1.688 39.852 38.000 0.274 0.000 1.236 254 I HN 0.038 nan 8.210 nan 0.000 0.452 255 D N 4.459 124.977 120.400 0.197 0.000 2.228 255 D HA 0.690 5.330 4.640 0.000 0.000 0.247 255 D C -0.034 176.154 176.300 -0.187 0.000 0.995 255 D CA -0.223 53.781 54.000 0.006 0.000 0.903 255 D CB 2.511 43.300 40.800 -0.018 0.000 1.205 255 D HN 0.613 nan 8.370 nan 0.000 0.459 256 G N 0.781 109.248 108.800 -0.554 0.000 2.723 256 G HA2 0.452 4.412 3.960 0.000 0.000 0.295 256 G HA3 0.452 4.412 3.960 0.000 0.000 0.295 256 G C -1.259 173.231 174.900 -0.683 0.000 1.464 256 G CA -0.508 44.041 45.100 -0.919 0.000 1.012 256 G HN 0.330 nan 8.290 nan 0.000 0.522 257 H N 1.987 120.932 119.070 -0.208 0.000 2.547 257 H HA 0.367 4.923 4.556 0.000 0.000 0.342 257 H C -0.859 174.390 175.328 -0.131 0.000 1.048 257 H CA -0.833 55.145 56.048 -0.117 0.000 1.204 257 H CB 2.428 32.164 29.762 -0.043 0.000 1.493 257 H HN 0.400 nan 8.280 nan 0.000 0.511 258 L N 4.754 125.973 121.223 -0.007 0.000 2.278 258 L HA 0.301 4.641 4.340 0.000 0.000 0.287 258 L C -0.157 176.700 176.870 -0.023 0.000 1.072 258 L CA -0.055 54.760 54.840 -0.043 0.000 0.819 258 L CB -0.193 41.828 42.059 -0.063 0.000 1.176 258 L HN 0.488 nan 8.230 nan 0.000 0.435 259 R N 3.005 123.488 120.500 -0.027 0.000 2.987 259 R HA 0.332 4.672 4.340 0.000 0.000 0.248 259 R C 0.571 176.847 176.300 -0.039 0.000 1.264 259 R CA -0.748 55.333 56.100 -0.031 0.000 1.026 259 R CB 0.441 30.726 30.300 -0.025 0.000 1.286 259 R HN 0.521 nan 8.270 nan 0.000 0.483 260 E N 0.693 120.869 120.200 -0.039 0.000 2.338 260 E HA -0.061 4.289 4.350 0.000 0.000 0.197 260 E C 0.917 177.493 176.600 -0.040 0.000 1.007 260 E CA 1.307 57.685 56.400 -0.037 0.000 0.849 260 E CB 0.140 29.819 29.700 -0.033 0.000 0.774 260 E HN 0.549 nan 8.360 nan 0.000 0.506 261 A N 0.478 123.266 122.820 -0.053 0.000 2.345 261 A HA 0.456 4.776 4.320 0.000 0.000 0.225 261 A C 0.926 178.473 177.584 -0.062 0.000 1.243 261 A CA 0.593 52.588 52.037 -0.069 0.000 0.875 261 A CB 0.062 18.991 19.000 -0.118 0.000 0.929 261 A HN 0.270 nan 8.150 nan 0.000 0.502 262 G N -0.950 107.822 108.800 -0.046 0.000 2.472 262 G HA2 0.079 4.039 3.960 0.000 0.000 0.205 262 G HA3 0.079 4.039 3.960 0.000 0.000 0.205 262 G C -0.621 174.249 174.900 -0.050 0.000 1.270 262 G CA -0.263 44.815 45.100 -0.036 0.000 0.974 262 G HN 1.134 nan 8.290 nan 0.000 0.542 263 L N 1.901 123.097 121.223 -0.046 0.000 2.261 263 L HA 0.684 5.024 4.340 0.000 0.000 0.289 263 L C 1.059 177.876 176.870 -0.089 0.000 1.059 263 L CA 0.514 55.300 54.840 -0.091 0.000 0.816 263 L CB 0.653 42.655 42.059 -0.095 0.000 1.191 263 L HN 1.172 nan 8.230 nan 0.000 0.431 264 T N 1.660 116.143 114.554 -0.118 0.000 2.824 264 T HA 0.618 4.968 4.350 0.000 0.000 0.280 264 T C -0.355 174.208 174.700 -0.228 0.000 0.995 264 T CA -0.430 61.605 62.100 -0.109 0.000 1.009 264 T CB 0.753 69.591 68.868 -0.049 0.000 0.955 264 T HN 0.271 nan 8.240 nan 0.000 0.452 265 F N 1.702 121.492 119.950 -0.266 0.000 2.508 265 F HA 0.473 5.000 4.527 0.000 0.000 0.325 265 F C 0.760 176.327 175.800 -0.387 0.000 1.090 265 F CA -0.744 57.133 58.000 -0.204 0.000 0.945 265 F CB 1.827 40.801 39.000 -0.043 0.000 1.156 265 F HN 0.618 nan 8.300 nan 0.000 0.463 266 H N 4.713 123.927 119.070 0.241 0.000 2.689 266 H HA 0.413 4.969 4.556 0.000 0.000 0.346 266 H C -1.140 174.303 175.328 0.192 0.000 1.037 266 H CA -0.708 55.461 56.048 0.201 0.000 1.234 266 H CB 2.272 32.133 29.762 0.165 0.000 1.572 266 H HN 0.427 nan 8.280 nan 0.000 0.524 267 L N 4.639 126.014 121.223 0.253 0.000 2.283 267 L HA 0.234 4.574 4.340 0.000 0.000 0.281 267 L C 0.666 177.630 176.870 0.158 0.000 1.033 267 L CA -0.268 54.686 54.840 0.189 0.000 0.848 267 L CB 0.855 43.001 42.059 0.145 0.000 1.226 267 L HN 0.486 nan 8.230 nan 0.000 0.429 268 L N 2.029 123.338 121.223 0.143 0.000 2.728 268 L HA 0.321 4.661 4.340 0.000 0.000 0.238 268 L C 0.457 177.375 176.870 0.080 0.000 1.143 268 L CA 0.120 55.028 54.840 0.114 0.000 0.937 268 L CB -0.098 42.029 42.059 0.114 0.000 1.225 268 L HN 0.479 nan 8.230 nan 0.000 0.507 269 K N -0.440 120.003 120.400 0.072 0.000 2.054 269 K HA 0.329 4.649 4.320 0.000 0.000 0.248 269 K C -1.129 175.493 176.600 0.036 0.000 1.019 269 K CA -0.711 55.605 56.287 0.048 0.000 0.855 269 K CB 0.904 33.429 32.500 0.042 0.000 1.473 269 K HN -0.194 nan 8.250 nan 0.000 0.483 270 D N 1.004 121.415 120.400 0.018 0.000 2.485 270 D HA 0.157 4.797 4.640 0.000 0.000 0.221 270 D C 0.524 176.817 176.300 -0.012 0.000 1.112 270 D CA -0.216 53.786 54.000 0.004 0.000 0.911 270 D CB 0.503 41.301 40.800 -0.005 0.000 1.019 270 D HN 0.246 nan 8.370 nan 0.000 0.516 271 V N 4.980 124.890 119.914 -0.007 0.000 2.231 271 V HA -0.179 3.941 4.120 0.000 0.000 0.248 271 V C -0.640 175.404 176.094 -0.083 0.000 1.054 271 V CA 1.833 64.117 62.300 -0.028 0.000 1.015 271 V CB -1.293 30.532 31.823 0.002 0.000 0.638 271 V HN 0.514 nan 8.190 nan 0.000 0.444 272 P HA -0.132 nan 4.420 nan 0.000 0.216 272 P C 1.604 178.838 177.300 -0.109 0.000 1.153 272 P CA 1.954 64.987 63.100 -0.111 0.000 0.858 272 P CB -0.312 31.340 31.700 -0.080 0.000 0.789 273 G N -1.024 107.731 108.800 -0.075 0.000 2.464 273 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 273 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 273 G C 1.474 176.328 174.900 -0.076 0.000 1.138 273 G CA 0.193 45.253 45.100 -0.068 0.000 0.793 273 G HN 0.229 nan 8.290 nan 0.000 0.539 274 I N 0.492 121.016 120.570 -0.077 0.000 2.252 274 I HA -0.128 4.042 4.170 0.000 0.000 0.245 274 I C 2.706 178.751 176.117 -0.120 0.000 1.102 274 I CA 0.398 61.655 61.300 -0.072 0.000 1.385 274 I CB -0.186 37.785 38.000 -0.047 0.000 1.064 274 I HN 0.000 nan 8.210 nan 0.000 0.414 275 V N 0.952 120.745 119.914 -0.202 0.000 2.295 275 V HA -0.292 3.828 4.120 0.000 0.000 0.246 275 V C 2.701 178.637 176.094 -0.262 0.000 1.049 275 V CA 2.346 64.440 62.300 -0.344 0.000 1.024 275 V CB -0.886 30.547 31.823 -0.651 0.000 0.648 275 V HN 0.617 nan 8.190 nan 0.000 0.447 276 S N 0.192 115.773 115.700 -0.199 0.000 2.383 276 S HA -0.281 4.189 4.470 0.000 0.000 0.227 276 S C 2.046 176.596 174.600 -0.085 0.000 1.026 276 S CA 1.814 59.935 58.200 -0.132 0.000 0.981 276 S CB -0.457 62.679 63.200 -0.107 0.000 0.818 276 S HN 0.628 nan 8.310 nan 0.000 0.472 277 K N 1.326 121.682 120.400 -0.073 0.000 2.097 277 K HA 0.003 4.323 4.320 0.000 0.000 0.205 277 K C 1.354 177.931 176.600 -0.038 0.000 1.050 277 K CA 1.402 57.663 56.287 -0.044 0.000 0.938 277 K CB -0.163 32.315 32.500 -0.038 0.000 0.718 277 K HN 0.386 nan 8.250 nan 0.000 0.442 278 N N 0.444 119.109 118.700 -0.058 0.000 2.236 278 N HA -0.018 4.722 4.740 0.000 0.000 0.196 278 N C 1.412 176.895 175.510 -0.045 0.000 1.114 278 N CA 0.197 53.225 53.050 -0.038 0.000 0.859 278 N CB 0.360 38.828 38.487 -0.033 0.000 0.982 278 N HN 0.175 nan 8.380 nan 0.000 0.493 279 I N 1.077 121.596 120.570 -0.085 0.000 2.439 279 I HA -0.157 4.013 4.170 0.000 0.000 0.251 279 I C 1.871 177.963 176.117 -0.041 0.000 1.139 279 I CA 1.202 62.429 61.300 -0.123 0.000 1.438 279 I CB -0.005 37.892 38.000 -0.173 0.000 1.085 279 I HN -0.042 nan 8.210 nan 0.000 0.427 280 T N 0.401 114.955 114.554 -0.000 0.000 2.737 280 T HA -0.234 4.116 4.350 0.000 0.000 0.265 280 T C 1.913 176.640 174.700 0.045 0.000 1.038 280 T CA 1.639 63.758 62.100 0.031 0.000 1.144 280 T CB -0.222 68.691 68.868 0.074 0.000 0.866 280 T HN 0.315 nan 8.240 nan 0.000 0.434 281 K N 1.108 121.535 120.400 0.045 0.000 2.059 281 K HA -0.187 4.133 4.320 0.000 0.000 0.212 281 K C 2.427 179.072 176.600 0.075 0.000 1.050 281 K CA 1.604 57.924 56.287 0.056 0.000 0.927 281 K CB -0.375 32.152 32.500 0.046 0.000 0.714 281 K HN 0.293 nan 8.250 nan 0.000 0.447 282 A N 1.010 123.886 122.820 0.093 0.000 1.902 282 A HA -0.112 4.208 4.320 0.000 0.000 0.217 282 A C 2.154 179.848 177.584 0.184 0.000 1.181 282 A CA 1.398 53.542 52.037 0.179 0.000 0.623 282 A CB -0.595 18.559 19.000 0.258 0.000 0.818 282 A HN 0.337 nan 8.150 nan 0.000 0.443 283 L N -0.159 121.150 121.223 0.143 0.000 2.017 283 L HA -0.178 4.162 4.340 0.000 0.000 0.208 283 L C 2.725 179.647 176.870 0.086 0.000 1.073 283 L CA 1.641 56.513 54.840 0.053 0.000 0.745 283 L CB -0.712 41.081 42.059 -0.444 0.000 0.894 283 L HN 0.449 nan 8.230 nan 0.000 0.432 284 V N -1.615 118.355 119.914 0.093 0.000 2.515 284 V HA -0.246 3.874 4.120 0.000 0.000 0.250 284 V C 2.187 178.271 176.094 -0.017 0.000 1.058 284 V CA 2.046 64.412 62.300 0.109 0.000 1.064 284 V CB -0.438 31.455 31.823 0.117 0.000 0.675 284 V HN 0.589 nan 8.190 nan 0.000 0.461 285 E N 0.509 120.687 120.200 -0.037 0.000 2.110 285 E HA -0.141 4.210 4.350 0.000 0.000 0.193 285 E C 2.119 178.402 176.600 -0.529 0.000 0.988 285 E CA 1.438 57.774 56.400 -0.106 0.000 0.804 285 E CB -0.287 29.479 29.700 0.111 0.000 0.745 285 E HN 0.757 nan 8.360 nan 0.000 0.458 286 A N -0.168 122.293 122.820 -0.598 0.000 1.878 286 A HA -0.014 4.306 4.320 0.000 0.000 0.213 286 A C 1.587 178.411 177.584 -1.267 0.000 1.192 286 A CA 0.780 52.068 52.037 -1.249 0.000 0.619 286 A CB -0.356 18.077 19.000 -0.944 0.000 0.837 286 A HN 0.314 nan 8.150 nan 0.000 0.446 287 F N -0.891 118.815 119.950 -0.406 0.000 2.717 287 F HA 0.209 4.737 4.527 0.000 0.000 0.295 287 F C 2.008 177.661 175.800 -0.245 0.000 1.117 287 F CA 0.622 58.435 58.000 -0.310 0.000 1.361 287 F CB 0.085 39.031 39.000 -0.090 0.000 1.112 287 F HN 0.186 nan 8.300 nan 0.000 0.594 288 E N 1.346 121.505 120.200 -0.069 0.000 2.085 288 E HA -0.141 4.209 4.350 0.000 0.000 0.194 288 E C -0.711 175.799 176.600 -0.149 0.000 0.994 288 E CA 1.473 57.831 56.400 -0.070 0.000 0.801 288 E CB -1.183 28.488 29.700 -0.049 0.000 0.743 288 E HN 0.147 nan 8.360 nan 0.000 0.453 289 P HA -0.058 nan 4.420 nan 0.000 0.223 289 P C 0.598 177.748 177.300 -0.251 0.000 1.151 289 P CA 0.934 63.884 63.100 -0.250 0.000 0.787 289 P CB 0.125 31.624 31.700 -0.335 0.000 0.788 290 L N -2.546 118.493 121.223 -0.306 0.000 2.592 290 L HA 0.277 4.617 4.340 0.000 0.000 0.227 290 L C 1.328 178.063 176.870 -0.225 0.000 1.127 290 L CA 0.518 55.149 54.840 -0.348 0.000 0.884 290 L CB -0.790 40.927 42.059 -0.570 0.000 1.065 290 L HN 0.105 nan 8.230 nan 0.000 0.457 291 G N 1.974 110.689 108.800 -0.142 0.000 2.143 291 G HA2 -0.316 3.644 3.960 0.000 0.000 0.248 291 G HA3 -0.316 3.644 3.960 0.000 0.000 0.248 291 G C 0.003 174.858 174.900 -0.075 0.000 0.991 291 G CA 0.533 45.579 45.100 -0.089 0.000 0.689 291 G HN 0.398 nan 8.290 nan 0.000 0.522 292 I N -0.586 119.951 120.570 -0.055 0.000 2.404 292 I HA 0.787 4.957 4.170 0.000 0.000 0.293 292 I C 0.730 176.815 176.117 -0.053 0.000 0.992 292 I CA 0.162 61.426 61.300 -0.060 0.000 1.149 292 I CB 2.082 40.025 38.000 -0.094 0.000 1.315 292 I HN 0.316 nan 8.210 nan 0.000 0.446 293 S N 2.383 117.963 115.700 -0.200 0.000 2.628 293 S HA 0.233 4.703 4.470 0.000 0.000 0.246 293 S C 0.238 174.360 174.600 -0.798 0.000 1.062 293 S CA -0.172 57.779 58.200 -0.414 0.000 1.028 293 S CB -0.281 62.777 63.200 -0.236 0.000 0.985 293 S HN 0.733 nan 8.310 nan 0.000 0.551 294 D N 1.099 121.217 120.400 -0.469 0.000 2.339 294 D HA 0.235 4.875 4.640 0.000 0.000 0.241 294 D C -0.216 175.906 176.300 -0.297 0.000 1.183 294 D CA -0.523 53.250 54.000 -0.379 0.000 0.859 294 D CB 0.417 41.119 40.800 -0.163 0.000 1.067 294 D HN 0.180 nan 8.370 nan 0.000 0.484 295 Y N 2.286 122.602 120.300 0.026 0.000 2.511 295 Y HA 0.122 4.672 4.550 0.000 0.000 0.279 295 Y C 1.712 177.750 175.900 0.230 0.000 1.157 295 Y CA -0.090 58.080 58.100 0.118 0.000 1.300 295 Y CB -0.188 38.419 38.460 0.246 0.000 1.052 295 Y HN 0.443 nan 8.280 nan 0.000 0.529 296 N N -0.623 118.191 118.700 0.190 0.000 2.422 296 N HA -0.063 4.677 4.740 0.000 0.000 0.181 296 N C 1.520 177.118 175.510 0.147 0.000 1.080 296 N CA 0.948 54.093 53.050 0.158 0.000 0.893 296 N CB 0.023 38.553 38.487 0.072 0.000 0.973 296 N HN 0.315 nan 8.380 nan 0.000 0.456 297 S N 0.321 116.082 115.700 0.101 0.000 2.631 297 S HA 0.143 4.614 4.470 0.000 0.000 0.217 297 S C 0.810 175.487 174.600 0.128 0.000 0.958 297 S CA -0.552 57.705 58.200 0.095 0.000 0.920 297 S CB -0.613 62.615 63.200 0.046 0.000 0.776 297 S HN 0.274 nan 8.310 nan 0.000 0.517 298 I N -1.639 119.011 120.570 0.133 0.000 2.910 298 I HA 0.802 4.972 4.170 0.000 0.000 0.310 298 I C -0.334 175.920 176.117 0.228 0.000 1.043 298 I CA -1.871 59.471 61.300 0.070 0.000 1.053 298 I CB 1.374 39.220 38.000 -0.257 0.000 1.242 298 I HN 0.081 nan 8.210 nan 0.000 0.452 299 F N 0.394 120.438 119.950 0.155 0.000 2.377 299 F HA 0.720 5.247 4.527 0.000 0.000 0.328 299 F C -1.234 174.653 175.800 0.145 0.000 1.094 299 F CA -0.888 57.234 58.000 0.205 0.000 1.093 299 F CB 0.586 39.687 39.000 0.168 0.000 1.214 299 F HN 0.437 nan 8.300 nan 0.000 0.518 300 W N 3.099 124.553 121.300 0.256 0.000 2.632 300 W HA 0.704 5.364 4.660 0.000 0.000 0.328 300 W C -1.566 175.053 176.519 0.165 0.000 1.044 300 W CA -0.563 56.873 57.345 0.152 0.000 1.225 300 W CB 2.076 31.628 29.460 0.153 0.000 1.396 300 W HN 0.308 nan 8.180 nan 0.000 0.499 301 I N 3.618 124.359 120.570 0.285 0.000 2.500 301 I HA 0.594 4.764 4.170 0.000 0.000 0.286 301 I C -0.355 175.925 176.117 0.271 0.000 1.063 301 I CA -0.596 60.838 61.300 0.223 0.000 1.062 301 I CB 1.661 39.710 38.000 0.081 0.000 1.223 301 I HN 0.406 nan 8.210 nan 0.000 0.435 302 A N 4.787 127.803 122.820 0.327 0.000 2.356 302 A HA 0.476 4.796 4.320 0.000 0.000 0.310 302 A C -0.780 176.942 177.584 0.230 0.000 1.075 302 A CA -0.581 51.674 52.037 0.363 0.000 0.746 302 A CB 0.807 20.145 19.000 0.564 0.000 1.221 302 A HN 0.784 nan 8.150 nan 0.000 0.443 303 H N 4.677 123.736 119.070 -0.019 0.000 3.046 303 H HA 0.124 4.680 4.556 0.000 0.000 0.303 303 H C -2.027 173.434 175.328 0.223 0.000 1.002 303 H CA -0.913 55.163 56.048 0.046 0.000 1.460 303 H CB 0.972 30.693 29.762 -0.068 0.000 1.493 303 H HN 0.341 nan 8.280 nan 0.000 0.559 304 P HA 0.059 nan 4.420 nan 0.000 0.230 304 P C 1.109 178.120 177.300 -0.483 0.000 1.791 304 P CA 0.040 62.969 63.100 -0.285 0.000 1.020 304 P CB -0.294 31.313 31.700 -0.154 0.000 1.977 305 G N 1.444 110.006 108.800 -0.395 0.000 2.505 305 G HA2 -0.034 3.926 3.960 0.000 0.000 0.220 305 G HA3 -0.034 3.926 3.960 0.000 0.000 0.220 305 G C 0.711 175.474 174.900 -0.228 0.000 1.145 305 G CA 0.758 45.734 45.100 -0.207 0.000 0.761 305 G HN 0.665 nan 8.290 nan 0.000 0.571 306 G N -2.121 106.583 108.800 -0.160 0.000 2.576 306 G HA2 0.511 4.471 3.960 0.000 0.000 0.290 306 G HA3 0.511 4.471 3.960 0.000 0.000 0.290 306 G C -2.327 172.514 174.900 -0.099 0.000 1.442 306 G CA 0.038 45.054 45.100 -0.140 0.000 0.792 306 G HN -0.128 nan 8.290 nan 0.000 0.491 307 P HA 0.008 nan 4.420 nan 0.000 0.223 307 P C 1.696 178.960 177.300 -0.060 0.000 1.151 307 P CA 1.386 64.446 63.100 -0.066 0.000 0.787 307 P CB 0.304 31.965 31.700 -0.065 0.000 0.788 308 A N -0.138 122.644 122.820 -0.063 0.000 2.014 308 A HA -0.071 4.249 4.320 0.000 0.000 0.218 308 A C 2.274 179.816 177.584 -0.071 0.000 1.163 308 A CA 0.747 52.748 52.037 -0.060 0.000 0.652 308 A CB -1.339 17.627 19.000 -0.055 0.000 0.808 308 A HN 0.109 nan 8.150 nan 0.000 0.449 309 I N -0.244 120.280 120.570 -0.077 0.000 2.142 309 I HA -0.275 3.895 4.170 0.000 0.000 0.240 309 I C 2.350 178.420 176.117 -0.079 0.000 1.078 309 I CA 1.286 62.522 61.300 -0.105 0.000 1.343 309 I CB -0.387 37.554 38.000 -0.098 0.000 1.046 309 I HN 0.306 nan 8.210 nan 0.000 0.405 310 L N 0.243 121.444 121.223 -0.038 0.000 2.017 310 L HA -0.231 4.109 4.340 0.000 0.000 0.208 310 L C 2.191 179.025 176.870 -0.060 0.000 1.073 310 L CA 1.297 56.122 54.840 -0.024 0.000 0.745 310 L CB -0.862 41.190 42.059 -0.011 0.000 0.894 310 L HN 0.278 nan 8.230 nan 0.000 0.432 311 D N -0.215 120.149 120.400 -0.060 0.000 2.144 311 D HA -0.172 4.468 4.640 0.000 0.000 0.200 311 D C 2.280 178.537 176.300 -0.072 0.000 0.978 311 D CA 1.034 54.995 54.000 -0.065 0.000 0.833 311 D CB -0.204 40.563 40.800 -0.055 0.000 0.961 311 D HN 0.444 nan 8.370 nan 0.000 0.470 312 Q N 0.269 120.025 119.800 -0.074 0.000 2.167 312 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 312 Q C 2.344 178.293 176.000 -0.085 0.000 0.970 312 Q CA 0.496 56.253 55.803 -0.075 0.000 0.855 312 Q CB 0.191 28.883 28.738 -0.076 0.000 0.911 312 Q HN 0.129 nan 8.270 nan 0.000 0.438 313 V N 1.185 121.040 119.914 -0.099 0.000 2.358 313 V HA -0.268 3.852 4.120 0.000 0.000 0.246 313 V C 2.218 178.233 176.094 -0.131 0.000 1.047 313 V CA 2.054 64.291 62.300 -0.104 0.000 1.035 313 V CB -0.453 31.318 31.823 -0.087 0.000 0.658 313 V HN 0.427 nan 8.190 nan 0.000 0.452 314 E N -0.057 120.051 120.200 -0.154 0.000 2.070 314 E HA -0.326 4.024 4.350 0.000 0.000 0.197 314 E C 2.189 178.722 176.600 -0.110 0.000 1.004 314 E CA 1.997 58.295 56.400 -0.171 0.000 0.805 314 E CB -0.107 29.509 29.700 -0.141 0.000 0.744 314 E HN 0.723 nan 8.360 nan 0.000 0.451 315 Q N 0.237 119.989 119.800 -0.080 0.000 2.046 315 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 315 Q C 2.189 178.165 176.000 -0.040 0.000 0.975 315 Q CA 1.655 57.425 55.803 -0.054 0.000 0.836 315 Q CB -0.168 28.542 28.738 -0.047 0.000 0.896 315 Q HN 0.018 nan 8.270 nan 0.000 0.428 316 K N 1.208 121.585 120.400 -0.039 0.000 2.044 316 K HA -0.141 4.179 4.320 0.000 0.000 0.210 316 K C 1.530 178.135 176.600 0.009 0.000 1.049 316 K CA 1.465 57.742 56.287 -0.016 0.000 0.927 316 K CB -0.199 32.289 32.500 -0.020 0.000 0.713 316 K HN 0.175 nan 8.250 nan 0.000 0.443 317 L N -0.183 121.044 121.223 0.006 0.000 2.567 317 L HA 0.278 4.618 4.340 0.000 0.000 0.225 317 L C 0.426 177.321 176.870 0.042 0.000 1.119 317 L CA 0.202 55.077 54.840 0.060 0.000 0.871 317 L CB -0.245 41.864 42.059 0.084 0.000 1.036 317 L HN 0.303 nan 8.230 nan 0.000 0.459 318 A N 1.078 123.894 122.820 -0.007 0.000 2.466 318 A HA -0.210 4.110 4.320 0.000 0.000 0.295 318 A C 0.276 177.837 177.584 -0.038 0.000 1.465 318 A CA 0.401 52.425 52.037 -0.023 0.000 0.744 318 A CB -2.242 16.753 19.000 -0.008 0.000 1.098 318 A HN 0.329 nan 8.150 nan 0.000 0.402 319 L N 0.440 121.607 121.223 -0.093 0.000 2.426 319 L HA 0.173 4.513 4.340 0.000 0.000 0.271 319 L C 1.168 177.974 176.870 -0.106 0.000 1.169 319 L CA -0.140 54.612 54.840 -0.147 0.000 0.836 319 L CB 0.621 42.474 42.059 -0.343 0.000 1.112 319 L HN 0.470 nan 8.230 nan 0.000 0.465 320 K N 3.708 124.064 120.400 -0.073 0.000 2.414 320 K HA 0.058 4.378 4.320 0.000 0.000 0.272 320 K C -1.584 174.978 176.600 -0.064 0.000 0.993 320 K CA -1.355 54.903 56.287 -0.048 0.000 0.964 320 K CB 0.289 32.779 32.500 -0.017 0.000 0.925 320 K HN 0.305 nan 8.250 nan 0.000 0.487 321 P HA -0.195 nan 4.420 nan 0.000 0.217 321 P C 0.270 177.550 177.300 -0.033 0.000 1.148 321 P CA 1.376 64.449 63.100 -0.045 0.000 0.828 321 P CB 0.253 31.936 31.700 -0.028 0.000 0.783 322 E N -0.812 119.379 120.200 -0.014 0.000 2.274 322 E HA -0.109 4.241 4.350 0.000 0.000 0.194 322 E C 1.778 178.393 176.600 0.026 0.000 0.996 322 E CA 0.692 57.099 56.400 0.011 0.000 0.840 322 E CB -0.618 29.098 29.700 0.028 0.000 0.772 322 E HN 0.149 nan 8.360 nan 0.000 0.491 323 K N 0.260 120.656 120.400 -0.007 0.000 2.059 323 K HA -0.095 4.225 4.320 0.000 0.000 0.212 323 K C 1.503 178.133 176.600 0.050 0.000 1.050 323 K CA 1.115 57.406 56.287 0.008 0.000 0.927 323 K CB -0.286 32.094 32.500 -0.200 0.000 0.714 323 K HN 0.237 nan 8.250 nan 0.000 0.447 324 M N 1.418 121.009 119.600 -0.015 0.000 2.628 324 M HA 0.010 4.490 4.480 0.000 0.000 0.232 324 M C 0.855 177.193 176.300 0.064 0.000 1.128 324 M CA 0.312 55.632 55.300 0.033 0.000 1.040 324 M CB -0.908 31.676 32.600 -0.026 0.000 1.608 324 M HN 0.048 nan 8.290 nan 0.000 0.507 325 N N 1.672 120.411 118.700 0.066 0.000 2.043 325 N HA -0.120 4.621 4.740 0.000 0.000 0.193 325 N C 1.742 177.303 175.510 0.085 0.000 1.037 325 N CA 1.965 55.054 53.050 0.064 0.000 0.851 325 N CB -0.220 38.303 38.487 0.061 0.000 1.027 325 N HN 0.393 nan 8.380 nan 0.000 0.422 326 A N 0.074 122.962 122.820 0.114 0.000 1.930 326 A HA -0.094 4.226 4.320 0.000 0.000 0.217 326 A C 2.370 180.033 177.584 0.131 0.000 1.175 326 A CA 1.882 53.995 52.037 0.126 0.000 0.627 326 A CB -1.024 18.062 19.000 0.143 0.000 0.815 326 A HN 0.318 nan 8.150 nan 0.000 0.443 327 T N -0.265 114.371 114.554 0.137 0.000 2.652 327 T HA -0.178 4.172 4.350 0.000 0.000 0.267 327 T C 2.080 176.833 174.700 0.088 0.000 1.039 327 T CA 1.741 63.918 62.100 0.128 0.000 1.153 327 T CB -0.252 68.704 68.868 0.147 0.000 0.863 327 T HN 0.514 nan 8.240 nan 0.000 0.428 328 R N 0.504 121.044 120.500 0.067 0.000 2.105 328 R HA -0.112 4.228 4.340 0.000 0.000 0.239 328 R C 2.561 178.882 176.300 0.035 0.000 1.135 328 R CA 1.454 57.575 56.100 0.035 0.000 0.967 328 R CB -0.189 30.122 30.300 0.018 0.000 0.861 328 R HN 0.358 nan 8.270 nan 0.000 0.442 329 E N 0.415 120.650 120.200 0.058 0.000 2.106 329 E HA -0.111 4.240 4.350 0.000 0.000 0.192 329 E C 1.700 178.355 176.600 0.091 0.000 0.984 329 E CA 1.062 57.498 56.400 0.060 0.000 0.806 329 E CB 0.012 29.757 29.700 0.076 0.000 0.750 329 E HN 0.044 nan 8.360 nan 0.000 0.458 330 V N 0.669 120.670 119.914 0.145 0.000 2.548 330 V HA -0.153 3.967 4.120 0.000 0.000 0.249 330 V C 2.285 178.467 176.094 0.146 0.000 1.055 330 V CA 1.344 63.790 62.300 0.243 0.000 1.065 330 V CB -0.477 31.486 31.823 0.234 0.000 0.681 330 V HN 0.322 nan 8.190 nan 0.000 0.462 331 L N 0.388 121.646 121.223 0.058 0.000 2.046 331 L HA -0.136 4.204 4.340 0.000 0.000 0.208 331 L C 2.638 179.493 176.870 -0.025 0.000 1.077 331 L CA 2.476 57.313 54.840 -0.004 0.000 0.747 331 L CB -0.979 41.059 42.059 -0.036 0.000 0.896 331 L HN 0.365 nan 8.230 nan 0.000 0.432 332 S N -1.099 114.586 115.700 -0.026 0.000 2.368 332 S HA -0.150 4.320 4.470 0.000 0.000 0.225 332 S C 1.824 176.359 174.600 -0.108 0.000 1.030 332 S CA 1.264 59.428 58.200 -0.061 0.000 0.999 332 S CB -0.282 62.891 63.200 -0.044 0.000 0.844 332 S HN 0.566 nan 8.310 nan 0.000 0.459 333 E N -0.598 119.512 120.200 -0.150 0.000 2.299 333 E HA 0.066 4.416 4.350 0.000 0.000 0.193 333 E C 0.662 176.965 176.600 -0.494 0.000 0.998 333 E CA 0.795 56.975 56.400 -0.367 0.000 0.851 333 E CB -0.021 29.334 29.700 -0.575 0.000 0.795 333 E HN 0.775 nan 8.360 nan 0.000 0.492 334 Y N -1.219 119.094 120.300 0.021 0.000 2.437 334 Y HA 0.355 4.905 4.550 0.000 0.000 0.266 334 Y C 1.167 177.028 175.900 -0.064 0.000 1.077 334 Y CA 0.225 58.334 58.100 0.016 0.000 1.235 334 Y CB 0.820 39.209 38.460 -0.118 0.000 1.303 334 Y HN 0.034 nan 8.280 nan 0.000 0.536 335 G N 1.629 110.446 108.800 0.029 0.000 2.760 335 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 335 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 335 G C -0.681 174.189 174.900 -0.051 0.000 1.359 335 G CA -0.459 44.617 45.100 -0.041 0.000 0.861 335 G HN 0.299 nan 8.290 nan 0.000 0.541 336 N N 0.386 119.018 118.700 -0.113 0.000 2.399 336 N HA 0.371 5.111 4.740 0.000 0.000 0.259 336 N C 1.002 176.528 175.510 0.028 0.000 1.160 336 N CA -0.028 52.942 53.050 -0.132 0.000 0.946 336 N CB -0.077 38.193 38.487 -0.361 0.000 1.156 336 N HN 0.482 nan 8.380 nan 0.000 0.489 337 M N 2.675 122.300 119.600 0.042 0.000 3.029 337 M HA 0.087 4.567 4.480 0.000 0.000 0.267 337 M C 0.997 177.394 176.300 0.163 0.000 1.270 337 M CA -0.283 55.065 55.300 0.080 0.000 1.101 337 M CB -0.557 31.967 32.600 -0.126 0.000 1.266 337 M HN 0.698 nan 8.290 nan 0.000 0.503 338 S N 1.146 117.029 115.700 0.304 0.000 3.927 338 S HA -0.317 4.153 4.470 0.000 0.000 0.618 338 S C 1.518 176.166 174.600 0.080 0.000 2.201 338 S CA 2.155 60.506 58.200 0.252 0.000 4.160 338 S CB -1.160 62.195 63.200 0.258 0.000 0.266 338 S HN 0.758 nan 8.310 nan 0.000 0.760 339 S N 1.600 117.300 115.700 -0.001 0.000 2.399 339 S HA 0.084 4.554 4.470 0.000 0.000 0.231 339 S C 2.092 176.710 174.600 0.030 0.000 1.022 339 S CA 1.841 60.013 58.200 -0.047 0.000 0.983 339 S CB -1.140 62.020 63.200 -0.068 0.000 0.803 339 S HN 1.560 nan 8.310 nan 0.000 0.480 340 A N 0.461 123.327 122.820 0.078 0.000 2.014 340 A HA -0.003 4.317 4.320 0.000 0.000 0.218 340 A C 2.414 180.118 177.584 0.200 0.000 1.163 340 A CA 1.044 53.173 52.037 0.153 0.000 0.652 340 A CB -1.472 17.651 19.000 0.205 0.000 0.808 340 A HN 0.664 nan 8.150 nan 0.000 0.449 341 C N -1.425 117.954 119.300 0.132 0.000 2.413 341 C HA -0.090 4.370 4.460 0.000 0.000 0.276 341 C C 2.664 177.765 174.990 0.185 0.000 1.248 341 C CA 1.443 60.532 59.018 0.119 0.000 1.742 341 C CB -1.156 26.689 27.740 0.175 0.000 2.017 341 C HN 0.436 nan 8.230 nan 0.000 0.481 342 V N 0.640 120.662 119.914 0.181 0.000 2.626 342 V HA -0.137 3.983 4.120 0.000 0.000 0.252 342 V C 2.146 178.307 176.094 0.112 0.000 1.067 342 V CA 1.783 64.161 62.300 0.131 0.000 1.081 342 V CB -0.341 31.535 31.823 0.088 0.000 0.686 342 V HN 0.579 nan 8.190 nan 0.000 0.468 343 L N -2.089 119.212 121.223 0.131 0.000 2.131 343 L HA -0.050 4.290 4.340 0.000 0.000 0.206 343 L C 2.331 179.265 176.870 0.107 0.000 1.087 343 L CA 1.207 56.099 54.840 0.086 0.000 0.767 343 L CB -0.587 41.500 42.059 0.048 0.000 0.917 343 L HN 0.256 nan 8.230 nan 0.000 0.441 344 F N 0.547 120.483 119.950 -0.024 0.000 2.171 344 F HA -0.177 4.350 4.527 0.000 0.000 0.300 344 F C 2.349 178.166 175.800 0.028 0.000 1.090 344 F CA 1.270 59.245 58.000 -0.041 0.000 1.293 344 F CB -0.531 38.389 39.000 -0.135 0.000 1.013 344 F HN -0.062 nan 8.300 nan 0.000 0.486 345 I N -0.536 120.175 120.570 0.234 0.000 2.179 345 I HA -0.306 3.864 4.170 0.000 0.000 0.242 345 I C 2.310 178.510 176.117 0.139 0.000 1.088 345 I CA 1.148 62.555 61.300 0.178 0.000 1.357 345 I CB -0.660 37.435 38.000 0.159 0.000 1.051 345 I HN 0.084 nan 8.210 nan 0.000 0.409 346 L N 0.381 121.661 121.223 0.096 0.000 2.043 346 L HA -0.280 4.060 4.340 0.000 0.000 0.212 346 L C 2.333 179.316 176.870 0.189 0.000 1.075 346 L CA 1.563 56.459 54.840 0.093 0.000 0.752 346 L CB -0.699 41.381 42.059 0.036 0.000 0.891 346 L HN 0.302 nan 8.230 nan 0.000 0.432 347 D N -0.079 120.389 120.400 0.113 0.000 2.097 347 D HA -0.243 4.397 4.640 0.000 0.000 0.195 347 D C 2.037 178.391 176.300 0.091 0.000 0.989 347 D CA 1.391 55.433 54.000 0.070 0.000 0.827 347 D CB 0.122 40.900 40.800 -0.037 0.000 0.966 347 D HN 0.244 nan 8.370 nan 0.000 0.456 348 E N -0.004 120.267 120.200 0.119 0.000 2.058 348 E HA -0.193 4.157 4.350 0.000 0.000 0.194 348 E C 2.241 178.907 176.600 0.111 0.000 0.997 348 E CA 1.247 57.723 56.400 0.127 0.000 0.801 348 E CB -0.521 29.279 29.700 0.166 0.000 0.746 348 E HN 0.401 nan 8.360 nan 0.000 0.450 349 M N 0.226 119.905 119.600 0.132 0.000 2.086 349 M HA -0.201 4.279 4.480 0.000 0.000 0.261 349 M C 2.163 178.520 176.300 0.095 0.000 1.067 349 M CA 2.319 57.692 55.300 0.122 0.000 1.116 349 M CB -0.161 32.532 32.600 0.155 0.000 1.348 349 M HN 0.136 nan 8.290 nan 0.000 0.407 350 R N 0.133 120.706 120.500 0.121 0.000 2.090 350 R HA -0.025 4.315 4.340 0.000 0.000 0.228 350 R C 1.788 178.077 176.300 -0.018 0.000 1.110 350 R CA 1.606 57.710 56.100 0.007 0.000 0.973 350 R CB -0.880 29.379 30.300 -0.068 0.000 0.869 350 R HN 0.312 nan 8.270 nan 0.000 0.440 351 K N 0.486 120.896 120.400 0.017 0.000 2.057 351 K HA -0.026 4.294 4.320 0.000 0.000 0.207 351 K C 1.957 178.563 176.600 0.010 0.000 1.049 351 K CA 1.412 57.704 56.287 0.008 0.000 0.931 351 K CB -0.001 32.514 32.500 0.024 0.000 0.714 351 K HN 0.054 nan 8.250 nan 0.000 0.440 352 K N 0.496 120.911 120.400 0.025 0.000 2.057 352 K HA -0.004 4.316 4.320 0.000 0.000 0.206 352 K C 2.278 178.881 176.600 0.005 0.000 1.050 352 K CA 1.063 57.364 56.287 0.023 0.000 0.935 352 K CB -0.272 32.252 32.500 0.040 0.000 0.715 352 K HN -0.010 nan 8.250 nan 0.000 0.439 353 S N 0.839 116.535 115.700 -0.007 0.000 2.359 353 S HA -0.142 4.328 4.470 0.000 0.000 0.224 353 S C 2.153 176.730 174.600 -0.039 0.000 1.035 353 S CA 2.178 60.359 58.200 -0.030 0.000 1.018 353 S CB -0.426 62.734 63.200 -0.066 0.000 0.876 353 S HN 0.615 nan 8.310 nan 0.000 0.448 354 T N 0.941 115.467 114.554 -0.046 0.000 2.732 354 T HA -0.152 4.198 4.350 0.000 0.000 0.261 354 T C 1.932 176.615 174.700 -0.029 0.000 1.040 354 T CA 1.378 63.449 62.100 -0.048 0.000 1.145 354 T CB -0.737 68.097 68.868 -0.056 0.000 0.866 354 T HN 0.519 nan 8.240 nan 0.000 0.427 355 Q N 1.608 121.398 119.800 -0.018 0.000 2.096 355 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 355 Q C 1.309 177.305 176.000 -0.007 0.000 0.982 355 Q CA 1.871 57.669 55.803 -0.008 0.000 0.850 355 Q CB -0.413 28.325 28.738 0.001 0.000 0.901 355 Q HN 0.433 nan 8.270 nan 0.000 0.422 356 N N -0.040 118.657 118.700 -0.006 0.000 2.370 356 N HA 0.109 4.850 4.740 0.000 0.000 0.198 356 N C 0.219 175.724 175.510 -0.008 0.000 1.156 356 N CA 0.916 53.964 53.050 -0.003 0.000 0.839 356 N CB 0.520 39.008 38.487 0.003 0.000 0.989 356 N HN 0.504 nan 8.380 nan 0.000 0.468 357 G N 0.630 109.421 108.800 -0.015 0.000 2.249 357 G HA2 -0.287 3.673 3.960 0.000 0.000 0.273 357 G HA3 -0.287 3.673 3.960 0.000 0.000 0.273 357 G C 0.101 174.989 174.900 -0.019 0.000 1.036 357 G CA 0.131 45.220 45.100 -0.018 0.000 0.824 357 G HN 0.298 nan 8.290 nan 0.000 0.504 358 L N -1.447 119.762 121.223 -0.023 0.000 2.475 358 L HA 0.323 4.663 4.340 0.000 0.000 0.250 358 L C 2.019 178.869 176.870 -0.033 0.000 1.224 358 L CA -0.283 54.544 54.840 -0.022 0.000 0.821 358 L CB 0.248 42.294 42.059 -0.022 0.000 1.141 358 L HN 0.057 nan 8.230 nan 0.000 0.494 359 K N -0.693 119.690 120.400 -0.028 0.000 2.228 359 K HA -0.003 4.317 4.320 0.000 0.000 0.202 359 K C 0.473 177.037 176.600 -0.060 0.000 1.051 359 K CA 0.898 57.163 56.287 -0.036 0.000 0.960 359 K CB 0.111 32.599 32.500 -0.020 0.000 0.743 359 K HN 0.832 nan 8.250 nan 0.000 0.458 360 T N -3.527 110.981 114.554 -0.077 0.000 2.864 360 T HA 0.124 4.474 4.350 0.000 0.000 0.289 360 T C 0.987 175.578 174.700 -0.183 0.000 1.082 360 T CA -0.664 61.361 62.100 -0.125 0.000 1.009 360 T CB 1.577 70.382 68.868 -0.105 0.000 1.234 360 T HN 0.027 nan 8.240 nan 0.000 0.526 361 T N -2.479 111.902 114.554 -0.288 0.000 3.118 361 T HA 0.228 4.579 4.350 0.000 0.000 0.260 361 T C 1.386 175.870 174.700 -0.359 0.000 1.139 361 T CA 0.480 62.353 62.100 -0.378 0.000 1.085 361 T CB -0.544 67.893 68.868 -0.718 0.000 0.934 361 T HN 0.995 nan 8.240 nan 0.000 0.518 362 G N 1.153 109.673 108.800 -0.467 0.000 4.420 362 G HA2 0.432 4.392 3.960 0.000 0.000 0.299 362 G HA3 0.432 4.392 3.960 0.000 0.000 0.299 362 G C -0.079 174.588 174.900 -0.389 0.000 1.343 362 G CA -0.736 43.741 45.100 -1.038 0.000 1.272 362 G HN 0.498 nan 8.290 nan 0.000 0.610 363 E N -1.100 118.997 120.200 -0.171 0.000 2.791 363 E HA -0.279 4.071 4.350 0.000 0.000 0.271 363 E C 1.495 178.097 176.600 0.004 0.000 1.044 363 E CA 0.597 56.981 56.400 -0.026 0.000 0.814 363 E CB -1.450 28.287 29.700 0.061 0.000 1.400 363 E HN 1.323 nan 8.360 nan 0.000 0.423 364 G N -0.699 108.087 108.800 -0.024 0.000 2.176 364 G HA2 -0.311 3.649 3.960 0.000 0.000 0.253 364 G HA3 -0.311 3.649 3.960 0.000 0.000 0.253 364 G C 0.258 175.190 174.900 0.053 0.000 0.979 364 G CA 0.516 45.621 45.100 0.009 0.000 0.641 364 G HN 0.241 nan 8.290 nan 0.000 0.530 365 L N -0.455 120.835 121.223 0.111 0.000 2.331 365 L HA 0.655 4.995 4.340 0.000 0.000 0.268 365 L C 1.488 178.484 176.870 0.209 0.000 1.015 365 L CA -0.577 54.381 54.840 0.197 0.000 0.807 365 L CB 1.203 43.447 42.059 0.308 0.000 1.293 365 L HN 0.175 nan 8.230 nan 0.000 0.451 366 E N 0.660 120.962 120.200 0.170 0.000 2.014 366 E HA -0.041 4.309 4.350 0.000 0.000 0.190 366 E C -0.377 176.264 176.600 0.068 0.000 0.980 366 E CA 0.705 57.110 56.400 0.008 0.000 0.807 366 E CB 0.128 29.772 29.700 -0.092 0.000 0.770 366 E HN 0.473 nan 8.360 nan 0.000 0.451 367 W N -0.335 121.089 121.300 0.207 0.000 2.449 367 W HA 0.560 5.220 4.660 0.000 0.000 0.331 367 W C 0.274 176.560 176.519 -0.387 0.000 1.119 367 W CA -0.395 56.980 57.345 0.050 0.000 1.240 367 W CB 1.763 31.275 29.460 0.087 0.000 1.251 367 W HN 0.162 nan 8.180 nan 0.000 0.576 368 G N 0.218 108.646 108.800 -0.621 0.000 2.725 368 G HA2 0.623 4.583 3.960 0.000 0.000 0.288 368 G HA3 0.623 4.583 3.960 0.000 0.000 0.288 368 G C -2.194 172.358 174.900 -0.581 0.000 1.399 368 G CA -0.764 43.446 45.100 -1.483 0.000 0.859 368 G HN 0.450 nan 8.290 nan 0.000 0.479 369 V N -0.001 119.511 119.914 -0.670 0.000 2.841 369 V HA 0.795 4.915 4.120 0.000 0.000 0.310 369 V C -1.253 174.470 176.094 -0.619 0.000 1.090 369 V CA -0.890 61.055 62.300 -0.591 0.000 0.930 369 V CB 1.760 33.168 31.823 -0.692 0.000 1.014 369 V HN 0.871 nan 8.190 nan 0.000 0.425 370 L N 5.874 126.755 121.223 -0.569 0.000 2.356 370 L HA 0.727 5.067 4.340 0.000 0.000 0.277 370 L C -1.843 174.722 176.870 -0.509 0.000 0.996 370 L CA -0.289 54.320 54.840 -0.385 0.000 0.822 370 L CB 1.597 43.518 42.059 -0.229 0.000 1.256 370 L HN 0.601 nan 8.230 nan 0.000 0.413 371 F N 2.832 122.678 119.950 -0.173 0.000 2.458 371 F HA 0.731 5.258 4.527 0.000 0.000 0.336 371 F C 0.759 176.244 175.800 -0.524 0.000 1.114 371 F CA -0.718 57.096 58.000 -0.311 0.000 0.987 371 F CB 2.145 40.974 39.000 -0.286 0.000 1.130 371 F HN 0.481 nan 8.300 nan 0.000 0.458 372 G N 2.682 111.331 108.800 -0.253 0.000 2.416 372 G HA2 0.666 4.627 3.960 0.000 0.000 0.329 372 G HA3 0.666 4.627 3.960 0.000 0.000 0.329 372 G C -1.857 172.875 174.900 -0.280 0.000 1.173 372 G CA -0.372 44.571 45.100 -0.261 0.000 0.929 372 G HN 0.282 nan 8.290 nan 0.000 0.475 373 F N 0.245 120.319 119.950 0.208 0.000 2.565 373 F HA 0.875 5.402 4.527 0.000 0.000 0.313 373 F C 0.647 176.594 175.800 0.244 0.000 1.091 373 F CA -0.605 57.526 58.000 0.219 0.000 0.915 373 F CB 2.534 41.669 39.000 0.225 0.000 1.208 373 F HN 0.906 nan 8.300 nan 0.000 0.453 374 G N 1.051 110.147 108.800 0.494 0.000 2.341 374 G HA2 0.448 4.408 3.960 0.000 0.000 0.299 374 G HA3 0.448 4.408 3.960 0.000 0.000 0.299 374 G C -3.398 171.773 174.900 0.452 0.000 1.274 374 G CA -1.065 44.326 45.100 0.485 0.000 0.853 374 G HN 0.259 nan 8.290 nan 0.000 0.493 375 P HA 0.315 nan 4.420 nan 0.000 0.263 375 P C 0.810 178.246 177.300 0.228 0.000 1.168 375 P CA 2.046 65.347 63.100 0.334 0.000 0.759 375 P CB 0.868 32.778 31.700 0.350 0.000 0.782 376 G N 2.507 111.386 108.800 0.132 0.000 1.849 376 G HA2 -0.076 3.884 3.960 0.000 0.000 0.066 376 G HA3 -0.076 3.884 3.960 0.000 0.000 0.066 376 G C -1.121 173.815 174.900 0.059 0.000 0.986 376 G CA -0.454 44.675 45.100 0.049 0.000 1.081 376 G HN 0.620 nan 8.290 nan 0.000 0.306 377 L N 2.565 123.818 121.223 0.050 0.000 2.265 377 L HA 0.720 5.060 4.340 0.000 0.000 0.288 377 L C -0.323 176.567 176.870 0.032 0.000 1.058 377 L CA -0.265 54.617 54.840 0.070 0.000 0.809 377 L CB 1.529 43.626 42.059 0.063 0.000 1.179 377 L HN 0.419 nan 8.230 nan 0.000 0.429 378 T N 6.269 120.836 114.554 0.021 0.000 2.829 378 T HA 0.532 4.883 4.350 0.000 0.000 0.282 378 T C -0.171 174.538 174.700 0.016 0.000 0.990 378 T CA -0.159 61.865 62.100 -0.128 0.000 1.028 378 T CB 0.982 69.495 68.868 -0.593 0.000 0.951 378 T HN 0.400 nan 8.240 nan 0.000 0.460 379 I N 3.107 123.697 120.570 0.032 0.000 2.382 379 I HA 0.309 4.479 4.170 0.000 0.000 0.286 379 I C 0.122 176.296 176.117 0.094 0.000 1.002 379 I CA -0.720 60.690 61.300 0.183 0.000 1.135 379 I CB 1.431 39.569 38.000 0.231 0.000 1.288 379 I HN 0.388 nan 8.210 nan 0.000 0.448 380 E N 4.832 125.093 120.200 0.102 0.000 2.175 380 E HA 0.403 4.753 4.350 0.000 0.000 0.278 380 E C -0.805 175.857 176.600 0.103 0.000 0.969 380 E CA -0.380 56.046 56.400 0.044 0.000 0.796 380 E CB 2.311 32.035 29.700 0.039 0.000 1.104 380 E HN 0.415 nan 8.360 nan 0.000 0.395 381 T N 1.900 116.480 114.554 0.044 0.000 2.797 381 T HA 0.431 4.782 4.350 0.000 0.000 0.279 381 T C -0.295 174.318 174.700 -0.146 0.000 0.991 381 T CA -0.526 61.539 62.100 -0.060 0.000 0.979 381 T CB 1.250 70.178 68.868 0.101 0.000 0.943 381 T HN 0.086 nan 8.240 nan 0.000 0.444 382 V N 3.730 123.500 119.914 -0.239 0.000 2.531 382 V HA 0.445 4.565 4.120 0.000 0.000 0.301 382 V C -0.239 175.739 176.094 -0.193 0.000 1.034 382 V CA -0.855 61.343 62.300 -0.170 0.000 0.865 382 V CB 2.058 33.789 31.823 -0.152 0.000 0.995 382 V HN 0.689 nan 8.190 nan 0.000 0.424 383 V N 6.530 126.398 119.914 -0.078 0.000 2.407 383 V HA 0.508 4.628 4.120 0.000 0.000 0.278 383 V C -0.147 175.967 176.094 0.032 0.000 1.037 383 V CA -0.266 61.978 62.300 -0.093 0.000 0.900 383 V CB 1.393 33.111 31.823 -0.176 0.000 0.983 383 V HN 0.629 nan 8.190 nan 0.000 0.459 384 L N 5.153 126.395 121.223 0.032 0.000 2.341 384 L HA 0.709 5.050 4.340 0.000 0.000 0.267 384 L C -0.134 176.858 176.870 0.204 0.000 1.009 384 L CA -0.708 54.194 54.840 0.102 0.000 0.819 384 L CB 2.117 44.198 42.059 0.036 0.000 1.323 384 L HN 0.540 nan 8.230 nan 0.000 0.425 385 R N 0.864 121.467 120.500 0.172 0.000 2.534 385 R HA 0.515 4.856 4.340 0.000 0.000 0.301 385 R C -0.189 176.238 176.300 0.212 0.000 0.961 385 R CA -0.390 55.683 56.100 -0.046 0.000 0.871 385 R CB 1.863 31.857 30.300 -0.511 0.000 1.170 385 R HN 0.853 nan 8.270 nan 0.000 0.446 386 S N 1.817 117.680 115.700 0.272 0.000 2.633 386 S HA 0.362 4.832 4.470 0.000 0.000 0.257 386 S C -0.083 174.469 174.600 -0.081 0.000 1.265 386 S CA -0.633 57.644 58.200 0.127 0.000 0.980 386 S CB 1.219 64.403 63.200 -0.027 0.000 1.017 386 S HN 0.292 nan 8.310 nan 0.000 0.577 387 V N 0.623 120.416 119.914 -0.201 0.000 2.656 387 V HA 0.691 4.811 4.120 0.000 0.000 0.307 387 V C 0.340 176.338 176.094 -0.161 0.000 1.051 387 V CA -0.760 61.434 62.300 -0.177 0.000 0.893 387 V CB 1.444 33.145 31.823 -0.204 0.000 0.999 387 V HN 1.216 nan 8.190 nan 0.000 0.426 388 A N 4.298 127.050 122.820 -0.115 0.000 2.492 388 A HA 0.618 4.938 4.320 0.000 0.000 0.254 388 A C -0.106 177.420 177.584 -0.096 0.000 1.091 388 A CA 0.441 52.423 52.037 -0.092 0.000 0.768 388 A CB -0.556 18.406 19.000 -0.065 0.000 1.028 388 A HN 1.097 nan 8.150 nan 0.000 0.498 389 I N 0.000 120.514 120.570 -0.093 0.000 2.984 389 I HA 0.000 4.170 4.170 0.000 0.000 0.288 389 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 389 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494