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 1bi5_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 QQGXFAGGTV 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 55.301 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 2.811 122.726 119.914 0.001 0.000 2.843 2 V HA 0.212 4.333 4.120 0.001 0.000 0.305 2 V C 0.489 176.585 176.094 0.002 0.000 1.065 2 V CA 0.237 62.538 62.300 0.002 0.000 1.116 2 V CB 1.147 32.971 31.823 0.001 0.000 0.968 2 V HN 0.506 nan 8.190 nan 0.000 0.487 3 S N 3.101 118.803 115.700 0.003 0.000 2.423 3 S HA 0.279 4.749 4.470 0.001 0.000 0.317 3 S C 0.733 175.336 174.600 0.004 0.000 1.065 3 S CA -0.732 57.470 58.200 0.004 0.000 1.111 3 S CB 1.167 64.369 63.200 0.004 0.000 0.968 3 S HN 0.470 nan 8.310 nan 0.000 0.474 4 V N 5.237 125.154 119.914 0.005 0.000 2.515 4 V HA -0.125 3.995 4.120 0.001 0.000 0.250 4 V C 2.576 178.674 176.094 0.007 0.000 1.058 4 V CA 2.195 64.499 62.300 0.006 0.000 1.064 4 V CB -0.887 30.940 31.823 0.006 0.000 0.675 4 V HN 0.975 nan 8.190 nan 0.000 0.461 5 S N 0.040 115.743 115.700 0.006 0.000 2.382 5 S HA -0.240 4.230 4.470 0.001 0.000 0.228 5 S C 1.779 176.383 174.600 0.007 0.000 1.027 5 S CA 1.544 59.748 58.200 0.006 0.000 0.991 5 S CB -0.443 62.760 63.200 0.006 0.000 0.823 5 S HN 0.709 nan 8.310 nan 0.000 0.469 6 E N 1.259 121.463 120.200 0.006 0.000 2.077 6 E HA -0.040 4.310 4.350 0.001 0.000 0.193 6 E C 2.043 178.647 176.600 0.007 0.000 0.989 6 E CA 1.400 57.804 56.400 0.006 0.000 0.800 6 E CB -0.408 29.295 29.700 0.005 0.000 0.746 6 E HN 0.564 nan 8.360 nan 0.000 0.452 7 I N 0.685 121.260 120.570 0.007 0.000 2.226 7 I HA -0.270 3.900 4.170 0.001 0.000 0.245 7 I C 2.619 178.742 176.117 0.011 0.000 1.100 7 I CA 0.942 62.248 61.300 0.009 0.000 1.374 7 I CB -0.127 37.878 38.000 0.008 0.000 1.057 7 I HN -0.009 nan 8.210 nan 0.000 0.413 8 R N 1.617 122.124 120.500 0.011 0.000 2.081 8 R HA -0.214 4.127 4.340 0.001 0.000 0.235 8 R C 2.171 178.478 176.300 0.012 0.000 1.131 8 R CA 1.706 57.813 56.100 0.012 0.000 0.960 8 R CB -0.296 30.010 30.300 0.011 0.000 0.856 8 R HN 0.101 nan 8.270 nan 0.000 0.436 9 K N -0.023 120.383 120.400 0.010 0.000 2.057 9 K HA -0.011 4.309 4.320 0.001 0.000 0.207 9 K C 1.725 178.332 176.600 0.012 0.000 1.049 9 K CA 1.862 58.155 56.287 0.010 0.000 0.931 9 K CB -0.526 31.979 32.500 0.009 0.000 0.714 9 K HN 0.226 nan 8.250 nan 0.000 0.440 10 A N 0.187 123.015 122.820 0.012 0.000 2.066 10 A HA -0.106 4.214 4.320 0.001 0.000 0.218 10 A C 2.064 179.659 177.584 0.017 0.000 1.157 10 A CA 1.368 53.413 52.037 0.013 0.000 0.670 10 A CB -0.425 18.582 19.000 0.011 0.000 0.804 10 A HN 0.566 nan 8.150 nan 0.000 0.453 11 Q N -0.117 119.694 119.800 0.018 0.000 2.269 11 Q HA -0.043 4.298 4.340 0.001 0.000 0.201 11 Q C 0.954 176.970 176.000 0.026 0.000 0.946 11 Q CA 0.169 55.986 55.803 0.024 0.000 0.877 11 Q CB 0.085 28.838 28.738 0.025 0.000 0.963 11 Q HN 0.802 nan 8.270 nan 0.000 0.472 12 R N -0.639 119.873 120.500 0.019 0.000 2.573 12 R HA 0.669 5.009 4.340 0.001 0.000 0.272 12 R C -0.614 175.695 176.300 0.014 0.000 1.009 12 R CA -0.184 55.925 56.100 0.015 0.000 1.059 12 R CB 0.950 31.256 30.300 0.010 0.000 1.112 12 R HN -0.057 nan 8.270 nan 0.000 0.517 13 A N 0.742 123.567 122.820 0.007 0.000 2.249 13 A HA 0.164 4.484 4.320 0.001 0.000 0.281 13 A C 0.527 178.115 177.584 0.007 0.000 1.127 13 A CA -0.236 51.805 52.037 0.007 0.000 0.833 13 A CB 0.816 19.816 19.000 -0.001 0.000 1.140 13 A HN 0.962 nan 8.150 nan 0.000 0.502 14 E N -0.726 119.480 120.200 0.009 0.000 2.192 14 E HA 0.259 4.609 4.350 0.001 0.000 0.196 14 E C 1.055 177.661 176.600 0.010 0.000 0.922 14 E CA 0.933 57.340 56.400 0.010 0.000 0.924 14 E CB -0.287 29.421 29.700 0.013 0.000 0.911 14 E HN 0.816 nan 8.360 nan 0.000 0.478 15 G N 0.986 109.792 108.800 0.010 0.000 2.557 15 G HA2 0.424 4.384 3.960 0.001 0.000 0.292 15 G HA3 0.424 4.384 3.960 0.001 0.000 0.292 15 G C -2.386 172.520 174.900 0.009 0.000 1.237 15 G CA -1.212 43.896 45.100 0.012 0.000 0.978 15 G HN 0.130 nan 8.290 nan 0.000 0.498 16 P HA 0.268 nan 4.420 nan 0.000 0.271 16 P C -0.019 177.281 177.300 0.001 0.000 1.216 16 P CA -0.041 63.068 63.100 0.015 0.000 0.776 16 P CB 0.885 32.605 31.700 0.033 0.000 0.881 17 A N 3.486 126.297 122.820 -0.014 0.000 2.567 17 A HA 0.278 4.599 4.320 0.001 0.000 0.240 17 A C 0.367 177.944 177.584 -0.012 0.000 1.053 17 A CA 0.757 52.775 52.037 -0.032 0.000 0.755 17 A CB -0.767 18.198 19.000 -0.058 0.000 0.978 17 A HN 0.535 nan 8.150 nan 0.000 0.507 18 T N 3.259 117.802 114.554 -0.018 0.000 2.848 18 T HA 0.480 4.831 4.350 0.001 0.000 0.285 18 T C -0.055 174.638 174.700 -0.013 0.000 0.995 18 T CA -0.202 61.899 62.100 0.002 0.000 0.970 18 T CB 0.952 69.822 68.868 0.002 0.000 0.976 18 T HN 0.466 nan 8.240 nan 0.000 0.441 19 I N 3.725 124.311 120.570 0.026 0.000 2.396 19 I HA 0.181 4.351 4.170 0.001 0.000 0.289 19 I C 0.767 176.879 176.117 -0.010 0.000 1.056 19 I CA -0.062 61.245 61.300 0.013 0.000 1.365 19 I CB 0.750 38.813 38.000 0.104 0.000 1.407 19 I HN 0.574 nan 8.210 nan 0.000 0.509 20 L N 6.507 127.696 121.223 -0.057 0.000 2.731 20 L HA 0.508 4.848 4.340 0.001 0.000 0.240 20 L C 0.517 177.391 176.870 0.007 0.000 1.120 20 L CA 0.032 54.859 54.840 -0.021 0.000 0.913 20 L CB 0.223 42.264 42.059 -0.032 0.000 1.213 20 L HN 0.728 nan 8.230 nan 0.000 0.515 21 A N 0.642 123.439 122.820 -0.039 0.000 2.594 21 A HA 0.753 5.074 4.320 0.001 0.000 0.296 21 A C -1.492 176.067 177.584 -0.042 0.000 1.056 21 A CA -0.335 51.694 52.037 -0.013 0.000 0.693 21 A CB 1.238 20.257 19.000 0.031 0.000 1.278 21 A HN 0.033 nan 8.150 nan 0.000 0.408 22 I N 1.000 121.547 120.570 -0.038 0.000 2.571 22 I HA 0.650 4.820 4.170 0.001 0.000 0.289 22 I C 0.318 176.377 176.117 -0.098 0.000 1.115 22 I CA -0.544 60.714 61.300 -0.070 0.000 1.045 22 I CB 2.595 40.564 38.000 -0.052 0.000 1.238 22 I HN 0.891 nan 8.210 nan 0.000 0.424 23 G N 2.724 111.442 108.800 -0.136 0.000 2.571 23 G HA2 0.788 4.749 3.960 0.001 0.000 0.304 23 G HA3 0.788 4.749 3.960 0.001 0.000 0.304 23 G C -0.917 173.826 174.900 -0.262 0.000 1.314 23 G CA -0.518 44.489 45.100 -0.156 0.000 0.975 23 G HN 0.591 nan 8.290 nan 0.000 0.485 24 T N -2.090 112.272 114.554 -0.319 0.000 2.901 24 T HA 0.905 5.255 4.350 0.001 0.000 0.293 24 T C -0.351 174.215 174.700 -0.223 0.000 1.084 24 T CA -0.317 61.491 62.100 -0.486 0.000 1.008 24 T CB 2.090 70.244 68.868 -1.190 0.000 1.170 24 T HN 1.964 nan 8.240 nan 0.000 0.509 25 A N 1.158 123.921 122.820 -0.095 0.000 2.609 25 A HA 0.869 5.189 4.320 0.001 0.000 0.291 25 A C -1.521 176.121 177.584 0.098 0.000 1.096 25 A CA -1.111 50.929 52.037 0.005 0.000 0.684 25 A CB 1.358 20.358 19.000 -0.001 0.000 1.282 25 A HN 0.950 nan 8.150 nan 0.000 0.412 26 N N -0.072 118.648 118.700 0.033 0.000 2.396 26 N HA 0.661 5.402 4.740 0.001 0.000 0.275 26 N C -3.179 172.362 175.510 0.051 0.000 1.218 26 N CA -1.165 51.906 53.050 0.034 0.000 0.812 26 N CB 1.907 40.308 38.487 -0.143 0.000 1.592 26 N HN 0.383 nan 8.380 nan 0.000 0.480 27 P HA 0.044 nan 4.420 nan 0.000 0.267 27 P C -0.093 177.314 177.300 0.180 0.000 1.201 27 P CA -0.046 63.154 63.100 0.167 0.000 0.775 27 P CB 0.537 32.368 31.700 0.219 0.000 0.854 28 A N 2.209 125.109 122.820 0.134 0.000 2.119 28 A HA -0.092 4.228 4.320 0.001 0.000 0.217 28 A C 1.108 178.799 177.584 0.178 0.000 1.153 28 A CA 0.753 52.874 52.037 0.140 0.000 0.692 28 A CB -0.966 18.081 19.000 0.078 0.000 0.799 28 A HN 0.614 nan 8.150 nan 0.000 0.458 29 N N 0.184 118.968 118.700 0.139 0.000 2.399 29 N HA 0.151 4.892 4.740 0.001 0.000 0.259 29 N C -0.785 174.743 175.510 0.029 0.000 1.160 29 N CA -0.188 52.898 53.050 0.060 0.000 0.946 29 N CB 0.194 38.679 38.487 -0.004 0.000 1.156 29 N HN 0.231 nan 8.380 nan 0.000 0.489 30 C N 5.035 124.301 119.300 -0.057 0.000 2.325 30 C HA 0.570 5.030 4.460 0.001 0.000 0.347 30 C C -0.377 174.434 174.990 -0.297 0.000 1.263 30 C CA -0.537 58.276 59.018 -0.342 0.000 1.806 30 C CB -0.997 26.579 27.740 -0.273 0.000 2.405 30 C HN 0.489 nan 8.230 nan 0.000 0.537 31 V N 7.869 127.568 119.914 -0.358 0.000 2.334 31 V HA 0.345 4.465 4.120 0.001 0.000 0.281 31 V C 0.061 176.009 176.094 -0.244 0.000 1.016 31 V CA -0.355 61.781 62.300 -0.272 0.000 0.832 31 V CB 1.143 32.804 31.823 -0.270 0.000 0.999 31 V HN 0.789 nan 8.190 nan 0.000 0.439 32 E N 2.952 123.060 120.200 -0.154 0.000 2.360 32 E HA 0.047 4.397 4.350 0.001 0.000 0.269 32 E C 0.624 177.197 176.600 -0.045 0.000 1.022 32 E CA -0.043 56.293 56.400 -0.108 0.000 0.887 32 E CB 1.560 31.225 29.700 -0.058 0.000 0.990 32 E HN 0.636 nan 8.360 nan 0.000 0.426 33 Q N 2.138 121.896 119.800 -0.071 0.000 2.172 33 Q HA -0.122 4.218 4.340 0.001 0.000 0.200 33 Q C 1.808 177.835 176.000 0.044 0.000 0.964 33 Q CA 1.681 57.469 55.803 -0.026 0.000 0.855 33 Q CB -0.053 28.633 28.738 -0.087 0.000 0.918 33 Q HN 0.595 nan 8.270 nan 0.000 0.444 34 S N -1.141 114.569 115.700 0.016 0.000 2.387 34 S HA -0.177 4.293 4.470 0.001 0.000 0.230 34 S C 1.799 176.441 174.600 0.070 0.000 1.035 34 S CA 1.608 59.823 58.200 0.025 0.000 1.014 34 S CB -0.909 62.296 63.200 0.009 0.000 0.836 34 S HN 0.545 nan 8.310 nan 0.000 0.466 35 T N -3.449 111.170 114.554 0.108 0.000 3.054 35 T HA 0.278 4.628 4.350 0.001 0.000 0.255 35 T C 1.156 176.013 174.700 0.261 0.000 1.035 35 T CA -0.314 61.876 62.100 0.149 0.000 0.941 35 T CB -0.453 68.486 68.868 0.118 0.000 1.026 35 T HN 0.316 nan 8.240 nan 0.000 0.533 36 Y N 3.300 123.692 120.300 0.152 0.000 2.200 36 Y HA 0.135 4.685 4.550 0.001 0.000 0.290 36 Y C -1.059 175.136 175.900 0.492 0.000 1.137 36 Y CA 0.642 58.919 58.100 0.296 0.000 1.163 36 Y CB -1.024 37.556 38.460 0.200 0.000 0.988 36 Y HN 0.214 nan 8.280 nan 0.000 0.518 37 P HA -0.142 nan 4.420 nan 0.000 0.216 37 P C 1.173 178.715 177.300 0.404 0.000 1.150 37 P CA 2.208 65.635 63.100 0.546 0.000 0.837 37 P CB 0.091 31.987 31.700 0.327 0.000 0.786 38 D N -1.944 118.610 120.400 0.256 0.000 2.097 38 D HA -0.154 4.487 4.640 0.001 0.000 0.195 38 D C 1.610 178.029 176.300 0.198 0.000 0.989 38 D CA 0.927 55.043 54.000 0.194 0.000 0.827 38 D CB -0.822 40.072 40.800 0.157 0.000 0.966 38 D HN 0.047 nan 8.370 nan 0.000 0.456 39 F N -0.119 119.881 119.950 0.084 0.000 2.102 39 F HA -0.237 4.291 4.527 0.000 0.000 0.298 39 F C 2.203 178.008 175.800 0.008 0.000 1.105 39 F CA 1.298 59.326 58.000 0.045 0.000 1.239 39 F CB -0.547 38.497 39.000 0.073 0.000 0.991 39 F HN 0.027 nan 8.300 nan 0.000 0.474 40 Y N -0.485 119.697 120.300 -0.197 0.000 2.200 40 Y HA -0.172 4.379 4.550 0.001 0.000 0.290 40 Y C 1.921 177.650 175.900 -0.285 0.000 1.137 40 Y CA 1.709 59.613 58.100 -0.327 0.000 1.163 40 Y CB -0.891 37.282 38.460 -0.478 0.000 0.988 40 Y HN 0.080 nan 8.280 nan 0.000 0.518 41 F N 0.561 120.355 119.950 -0.260 0.000 2.259 41 F HA -0.052 4.475 4.527 0.001 0.000 0.298 41 F C 2.214 177.849 175.800 -0.274 0.000 1.088 41 F CA 1.461 59.270 58.000 -0.318 0.000 1.358 41 F CB -0.250 38.677 39.000 -0.121 0.000 1.040 41 F HN -0.051 nan 8.300 nan 0.000 0.505 42 K N -0.314 120.032 120.400 -0.089 0.000 2.031 42 K HA -0.125 4.196 4.320 0.001 0.000 0.205 42 K C 1.923 178.376 176.600 -0.246 0.000 1.049 42 K CA 1.115 57.323 56.287 -0.131 0.000 0.939 42 K CB -0.389 32.051 32.500 -0.101 0.000 0.717 42 K HN 0.062 nan 8.250 nan 0.000 0.438 43 I N 1.361 121.680 120.570 -0.418 0.000 2.493 43 I HA -0.187 3.983 4.170 0.001 0.000 0.254 43 I C 1.640 177.592 176.117 -0.275 0.000 1.160 43 I CA 1.485 62.551 61.300 -0.390 0.000 1.445 43 I CB -0.288 37.358 38.000 -0.590 0.000 1.086 43 I HN 0.234 nan 8.210 nan 0.000 0.433 44 T N -3.017 111.304 114.554 -0.388 0.000 3.188 44 T HA 0.141 4.492 4.350 0.001 0.000 0.250 44 T C 0.916 175.463 174.700 -0.255 0.000 1.077 44 T CA 0.236 62.114 62.100 -0.368 0.000 0.967 44 T CB -0.742 67.706 68.868 -0.699 0.000 1.006 44 T HN 0.324 nan 8.240 nan 0.000 0.552 45 N N 0.353 118.946 118.700 -0.178 0.000 2.735 45 N HA -0.156 4.584 4.740 0.001 0.000 0.248 45 N C 0.112 175.633 175.510 0.018 0.000 1.083 45 N CA 0.903 53.913 53.050 -0.066 0.000 0.703 45 N CB -1.511 36.949 38.487 -0.046 0.000 1.005 45 N HN 0.477 nan 8.380 nan 0.000 0.550 46 S N -0.916 114.756 115.700 -0.046 0.000 2.664 46 S HA 0.142 4.613 4.470 0.001 0.000 0.245 46 S C 1.060 175.732 174.600 0.120 0.000 1.019 46 S CA -0.623 57.554 58.200 -0.038 0.000 0.996 46 S CB 0.530 63.524 63.200 -0.342 0.000 0.878 46 S HN 0.286 nan 8.310 nan 0.000 0.493 47 E N 1.704 122.021 120.200 0.194 0.000 2.265 47 E HA -0.166 4.184 4.350 0.001 0.000 0.196 47 E C 1.502 178.180 176.600 0.131 0.000 0.996 47 E CA 0.873 57.370 56.400 0.161 0.000 0.832 47 E CB -0.164 29.604 29.700 0.112 0.000 0.756 47 E HN 0.764 nan 8.360 nan 0.000 0.491 48 H N 0.373 119.472 119.070 0.048 0.000 2.555 48 H HA 0.106 4.662 4.556 0.001 0.000 0.269 48 H C 0.269 175.622 175.328 0.043 0.000 0.988 48 H CA 0.336 56.402 56.048 0.030 0.000 1.178 48 H CB -0.273 29.498 29.762 0.016 0.000 1.373 48 H HN -0.076 nan 8.280 nan 0.000 0.588 49 K N 1.899 122.104 120.400 -0.326 0.000 2.518 49 K HA 0.116 4.437 4.320 0.001 0.000 0.244 49 K C 0.521 177.070 176.600 -0.084 0.000 1.232 49 K CA -0.153 56.024 56.287 -0.184 0.000 1.189 49 K CB 0.533 32.953 32.500 -0.133 0.000 1.737 49 K HN 0.063 nan 8.250 nan 0.000 0.333 50 T N 1.365 115.874 114.554 -0.076 0.000 2.684 50 T HA -0.173 4.177 4.350 0.001 0.000 0.267 50 T C 1.552 176.191 174.700 -0.103 0.000 1.036 50 T CA 1.379 63.425 62.100 -0.090 0.000 1.148 50 T CB 0.069 68.912 68.868 -0.041 0.000 0.863 50 T HN 0.489 nan 8.240 nan 0.000 0.436 51 E N 0.132 120.296 120.200 -0.060 0.000 2.051 51 E HA -0.100 4.251 4.350 0.001 0.000 0.192 51 E C 2.189 178.765 176.600 -0.040 0.000 0.991 51 E CA 0.829 57.205 56.400 -0.041 0.000 0.799 51 E CB -0.211 29.478 29.700 -0.019 0.000 0.748 51 E HN 0.214 nan 8.360 nan 0.000 0.449 52 L N 1.740 122.949 121.223 -0.024 0.000 2.046 52 L HA -0.174 4.166 4.340 0.001 0.000 0.208 52 L C 2.260 179.098 176.870 -0.054 0.000 1.077 52 L CA 1.801 56.672 54.840 0.051 0.000 0.747 52 L CB -0.359 41.794 42.059 0.158 0.000 0.896 52 L HN -0.077 nan 8.230 nan 0.000 0.432 53 K N -0.509 119.611 120.400 -0.468 0.000 2.057 53 K HA -0.212 4.109 4.320 0.001 0.000 0.207 53 K C 1.934 178.339 176.600 -0.324 0.000 1.049 53 K CA 1.763 57.458 56.287 -0.988 0.000 0.931 53 K CB -0.102 31.749 32.500 -1.082 0.000 0.714 53 K HN 0.454 nan 8.250 nan 0.000 0.440 54 E N 0.421 120.512 120.200 -0.182 0.000 2.085 54 E HA -0.219 4.131 4.350 0.001 0.000 0.194 54 E C 1.978 178.571 176.600 -0.013 0.000 0.994 54 E CA 1.542 57.897 56.400 -0.076 0.000 0.801 54 E CB 0.046 29.713 29.700 -0.055 0.000 0.743 54 E HN 0.294 nan 8.360 nan 0.000 0.453 55 K N 0.012 120.427 120.400 0.025 0.000 2.057 55 K HA -0.150 4.171 4.320 0.001 0.000 0.207 55 K C 2.000 178.693 176.600 0.156 0.000 1.049 55 K CA 1.082 57.418 56.287 0.082 0.000 0.931 55 K CB -0.228 32.334 32.500 0.103 0.000 0.714 55 K HN 0.057 nan 8.250 nan 0.000 0.440 56 F N 2.380 122.352 119.950 0.037 0.000 2.186 56 F HA -0.205 4.323 4.527 0.000 0.000 0.299 56 F C 2.552 178.392 175.800 0.068 0.000 1.090 56 F CA 1.474 59.540 58.000 0.111 0.000 1.307 56 F CB -0.297 38.877 39.000 0.289 0.000 1.019 56 F HN -0.011 nan 8.300 nan 0.000 0.489 57 Q N 0.645 120.471 119.800 0.042 0.000 2.061 57 Q HA -0.236 4.104 4.340 0.001 0.000 0.204 57 Q C 2.459 178.409 176.000 -0.083 0.000 0.984 57 Q CA 2.120 57.892 55.803 -0.052 0.000 0.846 57 Q CB -0.434 28.291 28.738 -0.023 0.000 0.902 57 Q HN 0.412 nan 8.270 nan 0.000 0.421 58 R N -0.895 119.580 120.500 -0.041 0.000 2.081 58 R HA -0.101 4.240 4.340 0.001 0.000 0.235 58 R C 2.273 178.534 176.300 -0.065 0.000 1.131 58 R CA 1.665 57.741 56.100 -0.040 0.000 0.960 58 R CB -0.171 30.121 30.300 -0.012 0.000 0.856 58 R HN 0.372 nan 8.270 nan 0.000 0.436 59 M N -0.479 119.077 119.600 -0.073 0.000 2.082 59 M HA -0.282 4.198 4.480 0.001 0.000 0.258 59 M C 2.526 178.718 176.300 -0.180 0.000 1.069 59 M CA 1.696 56.938 55.300 -0.096 0.000 1.102 59 M CB -0.326 32.237 32.600 -0.061 0.000 1.336 59 M HN 0.338 nan 8.290 nan 0.000 0.404 60 C N 0.308 119.414 119.300 -0.323 0.000 2.440 60 C HA -0.125 4.335 4.460 0.001 0.000 0.278 60 C C 2.193 177.094 174.990 -0.147 0.000 1.295 60 C CA 0.691 59.543 59.018 -0.278 0.000 1.738 60 C CB -1.065 26.475 27.740 -0.334 0.000 1.987 60 C HN 0.533 nan 8.230 nan 0.000 0.492 61 D N 0.778 121.109 120.400 -0.115 0.000 2.178 61 D HA -0.092 4.548 4.640 0.001 0.000 0.201 61 D C 1.939 178.201 176.300 -0.062 0.000 0.980 61 D CA 1.134 55.091 54.000 -0.072 0.000 0.842 61 D CB -0.296 40.472 40.800 -0.053 0.000 0.948 61 D HN 0.553 nan 8.370 nan 0.000 0.472 62 K N 0.104 120.465 120.400 -0.065 0.000 2.404 62 K HA 0.069 4.389 4.320 0.001 0.000 0.194 62 K C 1.807 178.373 176.600 -0.055 0.000 1.023 62 K CA 0.091 56.348 56.287 -0.050 0.000 1.094 62 K CB 0.445 32.922 32.500 -0.037 0.000 0.841 62 K HN 0.021 nan 8.250 nan 0.000 0.523 63 S N 0.740 116.396 115.700 -0.074 0.000 2.453 63 S HA -0.088 4.382 4.470 0.001 0.000 0.231 63 S C 1.168 175.725 174.600 -0.072 0.000 1.005 63 S CA 0.358 58.511 58.200 -0.078 0.000 0.949 63 S CB -0.185 62.953 63.200 -0.104 0.000 0.774 63 S HN 0.235 nan 8.310 nan 0.000 0.510 64 M N -0.746 118.815 119.600 -0.065 0.000 2.818 64 M HA -0.131 4.349 4.480 0.001 0.000 0.194 64 M C -0.600 175.661 176.300 -0.066 0.000 0.586 64 M CA 0.581 55.847 55.300 -0.057 0.000 0.664 64 M CB -2.634 29.938 32.600 -0.047 0.000 2.418 64 M HN 0.467 nan 8.290 nan 0.000 0.517 65 I N -0.160 120.360 120.570 -0.083 0.000 2.354 65 I HA 0.166 4.336 4.170 0.001 0.000 0.292 65 I C 1.435 177.491 176.117 -0.102 0.000 0.989 65 I CA -0.400 60.841 61.300 -0.098 0.000 1.188 65 I CB 1.561 39.489 38.000 -0.120 0.000 1.342 65 I HN 0.126 nan 8.210 nan 0.000 0.457 66 K N 5.548 125.885 120.400 -0.106 0.000 2.166 66 K HA 0.147 4.468 4.320 0.001 0.000 0.201 66 K C 0.282 176.795 176.600 -0.145 0.000 1.052 66 K CA 0.732 56.954 56.287 -0.108 0.000 0.969 66 K CB 0.366 32.807 32.500 -0.097 0.000 0.761 66 K HN 0.617 nan 8.250 nan 0.000 0.459 67 R N -0.289 120.095 120.500 -0.193 0.000 2.712 67 R HA 0.451 4.791 4.340 0.001 0.000 0.272 67 R C -1.317 174.798 176.300 -0.309 0.000 1.032 67 R CA -0.958 54.978 56.100 -0.275 0.000 0.874 67 R CB 1.454 31.553 30.300 -0.334 0.000 1.256 67 R HN -0.155 nan 8.270 nan 0.000 0.468 68 R N 0.443 120.710 120.500 -0.388 0.000 2.808 68 R HA 0.419 4.759 4.340 0.001 0.000 0.272 68 R C -1.462 174.559 176.300 -0.465 0.000 0.995 68 R CA -0.897 55.023 56.100 -0.299 0.000 0.917 68 R CB 2.105 32.284 30.300 -0.202 0.000 1.217 68 R HN 0.502 nan 8.270 nan 0.000 0.471 69 Y N 1.415 121.713 120.300 -0.003 0.000 2.330 69 Y HA 0.481 5.032 4.550 0.001 0.000 0.336 69 Y C 0.234 176.155 175.900 0.036 0.000 1.036 69 Y CA -0.425 57.690 58.100 0.026 0.000 1.125 69 Y CB 1.579 40.094 38.460 0.091 0.000 1.194 69 Y HN 0.185 nan 8.280 nan 0.000 0.469 70 M N 3.139 122.817 119.600 0.130 0.000 2.263 70 M HA 0.166 4.646 4.480 0.001 0.000 0.295 70 M C 0.030 176.415 176.300 0.141 0.000 1.028 70 M CA -0.837 54.538 55.300 0.125 0.000 0.921 70 M CB 1.841 34.479 32.600 0.064 0.000 1.601 70 M HN 0.851 nan 8.290 nan 0.000 0.440 71 Y N 3.637 123.974 120.300 0.062 0.000 2.114 71 Y HA -0.051 4.499 4.550 0.001 0.000 0.282 71 Y C 0.319 176.230 175.900 0.018 0.000 1.165 71 Y CA 1.612 59.738 58.100 0.044 0.000 1.148 71 Y CB 0.166 38.650 38.460 0.041 0.000 0.972 71 Y HN 0.542 nan 8.280 nan 0.000 0.504 72 L N 2.341 123.607 121.223 0.072 0.000 2.499 72 L HA 0.102 4.442 4.340 0.001 0.000 0.273 72 L C 0.558 177.368 176.870 -0.100 0.000 1.195 72 L CA 0.439 55.230 54.840 -0.082 0.000 0.882 72 L CB 0.243 42.234 42.059 -0.112 0.000 1.133 72 L HN 0.295 nan 8.230 nan 0.000 0.483 73 T N -1.982 112.499 114.554 -0.121 0.000 2.940 73 T HA 0.220 4.570 4.350 0.001 0.000 0.288 73 T C 0.713 175.447 174.700 0.057 0.000 1.045 73 T CA -0.817 61.261 62.100 -0.036 0.000 1.018 73 T CB 1.848 70.669 68.868 -0.078 0.000 1.151 73 T HN 0.658 nan 8.240 nan 0.000 0.529 74 E N 0.200 120.501 120.200 0.169 0.000 2.097 74 E HA -0.256 4.095 4.350 0.001 0.000 0.196 74 E C 1.830 178.466 176.600 0.060 0.000 1.000 74 E CA 1.770 58.289 56.400 0.200 0.000 0.804 74 E CB -0.046 29.817 29.700 0.271 0.000 0.740 74 E HN 0.824 nan 8.360 nan 0.000 0.454 75 E N 0.129 120.345 120.200 0.027 0.000 2.072 75 E HA -0.177 4.174 4.350 0.001 0.000 0.191 75 E C 2.161 178.750 176.600 -0.019 0.000 0.985 75 E CA 1.159 57.559 56.400 0.001 0.000 0.801 75 E CB -0.085 29.610 29.700 -0.009 0.000 0.750 75 E HN 0.384 nan 8.360 nan 0.000 0.452 76 I N 0.935 121.478 120.570 -0.046 0.000 2.226 76 I HA -0.292 3.879 4.170 0.001 0.000 0.245 76 I C 2.416 178.511 176.117 -0.036 0.000 1.100 76 I CA 0.863 62.132 61.300 -0.053 0.000 1.374 76 I CB -0.197 37.737 38.000 -0.109 0.000 1.057 76 I HN 0.210 nan 8.210 nan 0.000 0.413 77 L N 1.012 122.204 121.223 -0.051 0.000 2.083 77 L HA -0.209 4.131 4.340 0.001 0.000 0.209 77 L C 2.730 179.582 176.870 -0.029 0.000 1.083 77 L CA 1.204 56.008 54.840 -0.060 0.000 0.752 77 L CB -0.670 41.329 42.059 -0.101 0.000 0.899 77 L HN 0.307 nan 8.230 nan 0.000 0.433 78 K N 1.129 121.515 120.400 -0.023 0.000 2.209 78 K HA -0.200 4.120 4.320 0.001 0.000 0.204 78 K C 1.281 177.874 176.600 -0.011 0.000 1.048 78 K CA 1.633 57.909 56.287 -0.019 0.000 0.940 78 K CB -0.068 32.424 32.500 -0.013 0.000 0.729 78 K HN 0.444 nan 8.250 nan 0.000 0.451 79 E N 0.321 120.517 120.200 -0.007 0.000 2.489 79 E HA 0.056 4.406 4.350 0.001 0.000 0.193 79 E C -0.099 176.504 176.600 0.005 0.000 1.057 79 E CA 0.011 56.411 56.400 -0.001 0.000 0.866 79 E CB 0.207 29.908 29.700 0.002 0.000 0.916 79 E HN 0.286 nan 8.360 nan 0.000 0.500 80 N N 1.131 119.834 118.700 0.005 0.000 2.733 80 N HA 0.085 4.826 4.740 0.001 0.000 0.271 80 N C -2.238 173.284 175.510 0.020 0.000 1.720 80 N CA -0.888 52.171 53.050 0.016 0.000 0.803 80 N CB 1.389 39.892 38.487 0.027 0.000 1.208 80 N HN 0.028 nan 8.380 nan 0.000 0.498 81 P HA -0.149 nan 4.420 nan 0.000 0.220 81 P C 1.043 178.354 177.300 0.019 0.000 1.148 81 P CA 1.212 64.317 63.100 0.009 0.000 0.803 81 P CB 0.253 31.952 31.700 -0.002 0.000 0.782 82 N N 0.526 119.237 118.700 0.019 0.000 2.205 82 N HA -0.105 4.635 4.740 0.001 0.000 0.186 82 N C 1.515 177.044 175.510 0.032 0.000 1.015 82 N CA 1.235 54.295 53.050 0.017 0.000 0.862 82 N CB -1.704 36.790 38.487 0.012 0.000 0.986 82 N HN 0.075 nan 8.380 nan 0.000 0.429 83 V N 0.096 120.048 119.914 0.063 0.000 2.788 83 V HA -0.068 4.052 4.120 0.001 0.000 0.251 83 V C 2.181 178.400 176.094 0.209 0.000 1.068 83 V CA 0.842 63.218 62.300 0.126 0.000 1.090 83 V CB -0.411 31.492 31.823 0.134 0.000 0.710 83 V HN 0.426 nan 8.190 nan 0.000 0.467 84 C N -0.594 118.799 119.300 0.155 0.000 2.514 84 C HA 0.093 4.553 4.460 0.001 0.000 0.271 84 C C 1.270 176.267 174.990 0.011 0.000 1.399 84 C CA -0.505 58.604 59.018 0.152 0.000 1.765 84 C CB -0.830 26.951 27.740 0.069 0.000 1.893 84 C HN 0.507 nan 8.230 nan 0.000 0.531 85 E N -0.113 120.092 120.200 0.009 0.000 2.392 85 E HA -0.012 4.339 4.350 0.001 0.000 0.259 85 E C 0.350 176.946 176.600 -0.007 0.000 1.108 85 E CA -0.126 56.271 56.400 -0.005 0.000 0.916 85 E CB 0.480 30.181 29.700 0.002 0.000 0.989 85 E HN 0.489 nan 8.360 nan 0.000 0.432 86 Y N 1.862 122.105 120.300 -0.094 0.000 2.200 86 Y HA -0.109 4.442 4.550 0.001 0.000 0.290 86 Y C 0.907 176.759 175.900 -0.080 0.000 1.137 86 Y CA 1.343 59.382 58.100 -0.101 0.000 1.163 86 Y CB 0.341 38.747 38.460 -0.091 0.000 0.988 86 Y HN 0.390 nan 8.280 nan 0.000 0.518 87 M N 0.699 120.174 119.600 -0.208 0.000 2.060 87 M HA 0.583 5.063 4.480 0.001 0.000 0.231 87 M C -1.614 174.622 176.300 -0.108 0.000 0.936 87 M CA -0.453 54.668 55.300 -0.299 0.000 0.981 87 M CB 1.023 33.440 32.600 -0.306 0.000 2.216 87 M HN 0.172 nan 8.290 nan 0.000 0.399 88 A N 3.826 126.592 122.820 -0.089 0.000 2.435 88 A HA 1.024 5.344 4.320 0.001 0.000 0.304 88 A C -2.954 174.607 177.584 -0.038 0.000 1.064 88 A CA -1.639 50.373 52.037 -0.041 0.000 0.727 88 A CB 1.121 20.110 19.000 -0.019 0.000 1.284 88 A HN 0.469 nan 8.150 nan 0.000 0.415 89 P HA 0.071 nan 4.420 nan 0.000 0.260 89 P C 0.461 177.753 177.300 -0.013 0.000 1.185 89 P CA 0.944 64.032 63.100 -0.020 0.000 0.763 89 P CB 0.607 32.299 31.700 -0.013 0.000 0.776 90 S N 1.062 116.754 115.700 -0.013 0.000 2.631 90 S HA 0.007 4.478 4.470 0.001 0.000 0.248 90 S C 1.005 175.604 174.600 -0.001 0.000 0.949 90 S CA -0.325 57.874 58.200 -0.001 0.000 1.470 90 S CB -0.904 62.300 63.200 0.006 0.000 1.248 90 S HN 0.237 nan 8.310 nan 0.000 0.662 91 L N 3.003 124.220 121.223 -0.010 0.000 2.079 91 L HA 0.021 4.361 4.340 0.001 0.000 0.210 91 L C 1.571 178.434 176.870 -0.011 0.000 1.081 91 L CA 2.245 57.078 54.840 -0.013 0.000 0.752 91 L CB -0.696 41.351 42.059 -0.020 0.000 0.896 91 L HN 0.157 nan 8.230 nan 0.000 0.433 92 D N -0.090 120.305 120.400 -0.008 0.000 2.097 92 D HA -0.141 4.499 4.640 0.001 0.000 0.195 92 D C 2.238 178.539 176.300 0.001 0.000 0.989 92 D CA 1.570 55.566 54.000 -0.007 0.000 0.827 92 D CB -0.303 40.494 40.800 -0.005 0.000 0.966 92 D HN 0.496 nan 8.370 nan 0.000 0.456 93 A N 0.986 123.812 122.820 0.009 0.000 1.902 93 A HA -0.202 4.118 4.320 0.001 0.000 0.217 93 A C 2.181 179.780 177.584 0.025 0.000 1.181 93 A CA 1.446 53.496 52.037 0.021 0.000 0.623 93 A CB -0.449 18.567 19.000 0.028 0.000 0.818 93 A HN 0.129 nan 8.150 nan 0.000 0.443 94 R N -0.784 119.727 120.500 0.019 0.000 2.073 94 R HA -0.121 4.219 4.340 0.001 0.000 0.234 94 R C 2.499 178.791 176.300 -0.014 0.000 1.134 94 R CA 1.432 57.540 56.100 0.014 0.000 0.952 94 R CB -0.350 29.958 30.300 0.013 0.000 0.850 94 R HN 0.554 nan 8.270 nan 0.000 0.433 95 Q N 0.798 120.587 119.800 -0.019 0.000 2.061 95 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 95 Q C 1.623 177.608 176.000 -0.025 0.000 0.984 95 Q CA 1.537 57.321 55.803 -0.031 0.000 0.846 95 Q CB -0.286 28.432 28.738 -0.033 0.000 0.902 95 Q HN 0.363 nan 8.270 nan 0.000 0.421 96 D N 0.120 120.515 120.400 -0.008 0.000 2.149 96 D HA -0.145 4.496 4.640 0.001 0.000 0.198 96 D C 1.967 178.266 176.300 -0.001 0.000 0.990 96 D CA 1.128 55.130 54.000 0.004 0.000 0.839 96 D CB -0.182 40.629 40.800 0.019 0.000 0.948 96 D HN 0.264 nan 8.370 nan 0.000 0.460 97 M N 0.024 119.616 119.600 -0.013 0.000 2.064 97 M HA -0.128 4.353 4.480 0.001 0.000 0.260 97 M C 2.339 178.503 176.300 -0.228 0.000 1.073 97 M CA 1.210 56.459 55.300 -0.086 0.000 1.124 97 M CB -0.168 32.385 32.600 -0.079 0.000 1.326 97 M HN 0.014 nan 8.290 nan 0.000 0.410 98 V N -3.749 116.059 119.914 -0.176 0.000 3.235 98 V HA 0.018 4.138 4.120 0.001 0.000 0.259 98 V C 1.950 177.996 176.094 -0.080 0.000 1.133 98 V CA 0.533 62.728 62.300 -0.176 0.000 1.128 98 V CB -0.780 30.972 31.823 -0.118 0.000 0.757 98 V HN 0.261 nan 8.190 nan 0.000 0.469 99 V N 0.364 120.252 119.914 -0.043 0.000 2.594 99 V HA -0.146 3.974 4.120 0.001 0.000 0.253 99 V C 2.488 178.587 176.094 0.008 0.000 1.069 99 V CA 2.070 64.372 62.300 0.003 0.000 1.082 99 V CB 0.023 31.850 31.823 0.007 0.000 0.680 99 V HN 0.512 nan 8.190 nan 0.000 0.469 100 V N -0.513 119.390 119.914 -0.018 0.000 2.492 100 V HA -0.062 4.059 4.120 0.001 0.000 0.241 100 V C 2.377 178.457 176.094 -0.023 0.000 1.041 100 V CA 1.546 63.844 62.300 -0.003 0.000 1.057 100 V CB -0.197 31.635 31.823 0.015 0.000 0.711 100 V HN 0.544 nan 8.190 nan 0.000 0.468 101 E N 0.570 120.710 120.200 -0.101 0.000 2.106 101 E HA -0.146 4.204 4.350 0.001 0.000 0.192 101 E C 2.011 178.577 176.600 -0.057 0.000 0.984 101 E CA 1.302 57.636 56.400 -0.111 0.000 0.806 101 E CB -0.271 29.200 29.700 -0.382 0.000 0.750 101 E HN 0.291 nan 8.360 nan 0.000 0.458 102 V N 1.894 121.776 119.914 -0.054 0.000 2.255 102 V HA -0.182 3.938 4.120 0.001 0.000 0.247 102 V C -0.802 175.294 176.094 0.003 0.000 1.051 102 V CA 2.426 64.719 62.300 -0.012 0.000 1.018 102 V CB -1.417 30.414 31.823 0.013 0.000 0.641 102 V HN 0.376 nan 8.190 nan 0.000 0.445 103 P HA -0.167 nan 4.420 nan 0.000 0.219 103 P C 1.628 178.932 177.300 0.005 0.000 1.150 103 P CA 1.385 64.489 63.100 0.006 0.000 0.814 103 P CB -0.141 31.567 31.700 0.014 0.000 0.787 104 R N -0.204 120.304 120.500 0.012 0.000 2.073 104 R HA -0.119 4.221 4.340 0.001 0.000 0.234 104 R C 2.263 178.577 176.300 0.025 0.000 1.134 104 R CA 1.177 57.291 56.100 0.022 0.000 0.952 104 R CB -0.921 29.402 30.300 0.039 0.000 0.850 104 R HN 0.080 nan 8.270 nan 0.000 0.433 105 L N 0.475 121.716 121.223 0.030 0.000 2.093 105 L HA 0.037 4.378 4.340 0.001 0.000 0.208 105 L C 2.199 179.082 176.870 0.022 0.000 1.085 105 L CA 2.143 57.006 54.840 0.037 0.000 0.755 105 L CB -0.876 41.214 42.059 0.052 0.000 0.904 105 L HN 0.306 nan 8.230 nan 0.000 0.435 106 G N -0.881 107.926 108.800 0.012 0.000 2.422 106 G HA2 -0.319 3.641 3.960 0.001 0.000 0.218 106 G HA3 -0.319 3.641 3.960 0.001 0.000 0.218 106 G C 1.706 176.599 174.900 -0.012 0.000 1.146 106 G CA 0.831 45.930 45.100 -0.002 0.000 0.769 106 G HN 0.411 nan 8.290 nan 0.000 0.547 107 K N 0.498 120.893 120.400 -0.008 0.000 2.057 107 K HA -0.113 4.208 4.320 0.001 0.000 0.207 107 K C 2.278 178.872 176.600 -0.010 0.000 1.049 107 K CA 1.527 57.807 56.287 -0.012 0.000 0.931 107 K CB -0.243 32.251 32.500 -0.010 0.000 0.714 107 K HN 0.422 nan 8.250 nan 0.000 0.440 108 E N -0.250 119.947 120.200 -0.004 0.000 2.058 108 E HA -0.212 4.138 4.350 0.001 0.000 0.194 108 E C 1.824 178.410 176.600 -0.022 0.000 0.997 108 E CA 1.252 57.648 56.400 -0.006 0.000 0.801 108 E CB -0.098 29.604 29.700 0.004 0.000 0.746 108 E HN 0.459 nan 8.360 nan 0.000 0.450 109 A N 0.963 123.765 122.820 -0.031 0.000 1.898 109 A HA -0.052 4.269 4.320 0.001 0.000 0.216 109 A C 2.344 179.895 177.584 -0.056 0.000 1.181 109 A CA 1.619 53.618 52.037 -0.063 0.000 0.620 109 A CB -0.636 18.319 19.000 -0.075 0.000 0.819 109 A HN 0.367 nan 8.150 nan 0.000 0.442 110 A N -0.501 122.295 122.820 -0.040 0.000 1.902 110 A HA -0.033 4.287 4.320 0.001 0.000 0.217 110 A C 2.215 179.791 177.584 -0.013 0.000 1.181 110 A CA 1.817 53.834 52.037 -0.033 0.000 0.623 110 A CB -0.985 17.997 19.000 -0.029 0.000 0.818 110 A HN 0.391 nan 8.150 nan 0.000 0.443 111 V N 0.122 120.031 119.914 -0.008 0.000 2.392 111 V HA -0.289 3.831 4.120 0.001 0.000 0.249 111 V C 2.475 178.574 176.094 0.008 0.000 1.059 111 V CA 2.398 64.701 62.300 0.005 0.000 1.051 111 V CB -0.629 31.194 31.823 -0.001 0.000 0.658 111 V HN 0.557 nan 8.190 nan 0.000 0.455 112 K N -0.015 120.379 120.400 -0.010 0.000 2.057 112 K HA -0.109 4.212 4.320 0.001 0.000 0.206 112 K C 2.326 178.925 176.600 -0.001 0.000 1.050 112 K CA 1.423 57.701 56.287 -0.014 0.000 0.935 112 K CB -0.397 32.079 32.500 -0.040 0.000 0.715 112 K HN 0.476 nan 8.250 nan 0.000 0.439 113 A N 1.522 124.335 122.820 -0.011 0.000 1.877 113 A HA -0.152 4.168 4.320 0.001 0.000 0.216 113 A C 2.121 179.755 177.584 0.084 0.000 1.186 113 A CA 1.338 53.376 52.037 0.002 0.000 0.620 113 A CB -0.605 18.369 19.000 -0.045 0.000 0.822 113 A HN 0.177 nan 8.150 nan 0.000 0.443 114 I N -0.542 120.090 120.570 0.104 0.000 2.286 114 I HA -0.258 3.912 4.170 0.001 0.000 0.248 114 I C 2.518 178.750 176.117 0.190 0.000 1.115 114 I CA 1.809 63.249 61.300 0.233 0.000 1.392 114 I CB -0.234 37.876 38.000 0.183 0.000 1.065 114 I HN 0.393 nan 8.210 nan 0.000 0.418 115 K N 1.236 121.691 120.400 0.093 0.000 2.026 115 K HA -0.271 4.049 4.320 0.001 0.000 0.208 115 K C 2.135 178.768 176.600 0.055 0.000 1.048 115 K CA 1.844 58.161 56.287 0.050 0.000 0.929 115 K CB -0.117 32.396 32.500 0.022 0.000 0.713 115 K HN 0.297 nan 8.250 nan 0.000 0.439 116 E N -0.429 119.815 120.200 0.072 0.000 2.077 116 E HA -0.231 4.120 4.350 0.001 0.000 0.193 116 E C 1.793 178.474 176.600 0.136 0.000 0.989 116 E CA 1.305 57.748 56.400 0.072 0.000 0.800 116 E CB -0.276 29.455 29.700 0.052 0.000 0.746 116 E HN 0.495 nan 8.360 nan 0.000 0.452 117 W N 0.720 122.001 121.300 -0.032 0.000 2.335 117 W HA -0.115 4.545 4.660 0.001 0.000 0.311 117 W C 1.570 178.074 176.519 -0.024 0.000 1.213 117 W CA 2.806 60.134 57.345 -0.028 0.000 1.274 117 W CB -0.553 28.893 29.460 -0.024 0.000 1.148 117 W HN 0.349 nan 8.180 nan 0.000 0.498 118 G N -0.610 108.138 108.800 -0.087 0.000 2.176 118 G HA2 -0.250 3.710 3.960 0.001 0.000 0.253 118 G HA3 -0.250 3.710 3.960 0.001 0.000 0.253 118 G C 0.456 175.089 174.900 -0.445 0.000 0.979 118 G CA 0.373 45.339 45.100 -0.223 0.000 0.641 118 G HN 0.383 nan 8.290 nan 0.000 0.530 119 Q N 0.354 119.595 119.800 -0.931 0.000 2.193 119 Q HA 0.502 4.842 4.340 0.001 0.000 0.246 119 Q C -2.351 173.256 176.000 -0.656 0.000 0.959 119 Q CA -1.730 53.440 55.803 -1.054 0.000 0.904 119 Q CB 0.713 28.246 28.738 -2.007 0.000 1.238 119 Q HN 0.193 nan 8.270 nan 0.000 0.469 120 P HA 0.007 nan 4.420 nan 0.000 0.267 120 P C 0.249 177.544 177.300 -0.009 0.000 1.205 120 P CA 0.177 63.187 63.100 -0.149 0.000 0.765 120 P CB 0.362 32.009 31.700 -0.089 0.000 0.828 121 K N 1.037 121.475 120.400 0.064 0.000 2.362 121 K HA -0.102 4.218 4.320 0.001 0.000 0.200 121 K C 1.308 177.979 176.600 0.117 0.000 1.046 121 K CA 1.484 57.869 56.287 0.163 0.000 0.952 121 K CB -0.466 32.091 32.500 0.095 0.000 0.753 121 K HN 0.377 nan 8.250 nan 0.000 0.466 122 S N 0.882 116.620 115.700 0.064 0.000 2.515 122 S HA 0.009 4.479 4.470 0.001 0.000 0.231 122 S C 1.443 176.104 174.600 0.101 0.000 0.987 122 S CA 0.264 58.490 58.200 0.045 0.000 0.936 122 S CB -0.018 63.202 63.200 0.034 0.000 0.766 122 S HN 0.257 nan 8.310 nan 0.000 0.528 123 K N 0.722 121.221 120.400 0.165 0.000 2.444 123 K HA 0.310 4.630 4.320 0.001 0.000 0.193 123 K C 0.089 176.860 176.600 0.284 0.000 1.024 123 K CA -0.009 56.418 56.287 0.233 0.000 1.077 123 K CB -0.021 32.633 32.500 0.258 0.000 0.833 123 K HN 0.508 nan 8.250 nan 0.000 0.517 124 I N 2.368 123.076 120.570 0.230 0.000 2.452 124 I HA -0.059 4.111 4.170 0.001 0.000 0.287 124 I C 1.570 177.740 176.117 0.089 0.000 1.079 124 I CA 0.097 61.468 61.300 0.119 0.000 1.387 124 I CB 1.169 39.203 38.000 0.055 0.000 1.404 124 I HN 0.088 nan 8.210 nan 0.000 0.522 125 T N 0.967 115.598 114.554 0.129 0.000 3.015 125 T HA 0.160 4.510 4.350 0.001 0.000 0.250 125 T C 0.381 175.040 174.700 -0.067 0.000 1.057 125 T CA 0.287 62.446 62.100 0.099 0.000 1.066 125 T CB -0.010 68.983 68.868 0.208 0.000 0.959 125 T HN 0.529 nan 8.240 nan 0.000 0.488 126 H N -0.144 118.962 119.070 0.059 0.000 2.851 126 H HA 0.754 5.310 4.556 0.001 0.000 0.372 126 H C -1.620 173.745 175.328 0.062 0.000 1.158 126 H CA -1.049 55.065 56.048 0.110 0.000 1.159 126 H CB 1.989 31.817 29.762 0.109 0.000 1.757 126 H HN 0.144 nan 8.280 nan 0.000 0.546 127 L N 2.997 124.357 121.223 0.228 0.000 2.406 127 L HA 0.564 4.904 4.340 0.001 0.000 0.272 127 L C -1.633 175.347 176.870 0.184 0.000 0.980 127 L CA -0.295 54.617 54.840 0.121 0.000 0.831 127 L CB 1.007 43.090 42.059 0.040 0.000 1.253 127 L HN 0.640 nan 8.230 nan 0.000 0.406 128 I N 5.806 126.432 120.570 0.093 0.000 2.339 128 I HA 0.528 4.699 4.170 0.001 0.000 0.290 128 I C -0.749 175.368 176.117 0.000 0.000 0.994 128 I CA -0.826 60.517 61.300 0.071 0.000 1.191 128 I CB 1.770 39.764 38.000 -0.010 0.000 1.343 128 I HN 0.279 nan 8.210 nan 0.000 0.458 129 V N 5.603 125.503 119.914 -0.024 0.000 2.555 129 V HA 0.419 4.539 4.120 0.001 0.000 0.302 129 V C -0.619 175.405 176.094 -0.116 0.000 1.038 129 V CA -0.581 61.673 62.300 -0.077 0.000 0.887 129 V CB 2.030 33.791 31.823 -0.104 0.000 0.991 129 V HN 0.887 nan 8.190 nan 0.000 0.434 130 C N 3.986 123.228 119.300 -0.098 0.000 2.482 130 C HA 0.884 5.344 4.460 0.001 0.000 0.317 130 C C -0.173 174.775 174.990 -0.070 0.000 1.197 130 C CA 0.099 59.060 59.018 -0.095 0.000 1.432 130 C CB 0.871 28.569 27.740 -0.071 0.000 2.062 130 C HN 1.084 nan 8.230 nan 0.000 0.471 131 T N 2.496 117.019 114.554 -0.052 0.000 2.853 131 T HA 0.522 4.872 4.350 0.001 0.000 0.311 131 T C 0.273 175.003 174.700 0.050 0.000 1.307 131 T CA -0.110 61.997 62.100 0.012 0.000 1.019 131 T CB 1.696 70.598 68.868 0.056 0.000 1.264 131 T HN 0.645 nan 8.240 nan 0.000 0.497 132 T N 1.792 116.366 114.554 0.033 0.000 3.085 132 T HA 0.258 4.608 4.350 0.001 0.000 0.264 132 T C 0.139 174.855 174.700 0.027 0.000 1.019 132 T CA -0.169 61.945 62.100 0.024 0.000 0.910 132 T CB 0.035 68.891 68.868 -0.019 0.000 1.059 132 T HN 0.634 nan 8.240 nan 0.000 0.542 133 S N 1.271 116.998 115.700 0.046 0.000 2.667 133 S HA 0.706 5.176 4.470 0.001 0.000 0.304 133 S C 0.349 174.967 174.600 0.030 0.000 1.135 133 S CA -0.672 57.538 58.200 0.017 0.000 1.125 133 S CB 1.087 64.286 63.200 -0.001 0.000 0.996 133 S HN 0.660 nan 8.310 nan 0.000 0.474 134 G N 1.042 109.835 108.800 -0.013 0.000 2.712 134 G HA2 0.233 4.193 3.960 0.001 0.000 0.686 134 G HA3 0.233 4.193 3.960 0.001 0.000 0.686 134 G C -0.674 174.111 174.900 -0.191 0.000 1.321 134 G CA -0.452 44.610 45.100 -0.062 0.000 0.813 134 G HN 2.099 nan 8.290 nan 0.000 0.599 135 V N -2.131 117.565 119.914 -0.363 0.000 3.114 135 V HA 1.000 5.121 4.120 0.001 0.000 0.308 135 V C -0.607 175.234 176.094 -0.422 0.000 1.168 135 V CA -0.062 61.707 62.300 -0.886 0.000 1.015 135 V CB 2.197 33.485 31.823 -0.892 0.000 1.050 135 V HN 1.599 nan 8.190 nan 0.000 0.433 136 D N 1.567 121.770 120.400 -0.328 0.000 2.653 136 D HA 0.611 5.252 4.640 0.001 0.000 0.258 136 D C -1.373 174.935 176.300 0.013 0.000 1.252 136 D CA -0.441 53.513 54.000 -0.077 0.000 0.777 136 D CB 2.181 42.988 40.800 0.011 0.000 1.339 136 D HN 0.832 nan 8.370 nan 0.000 0.422 137 M N 2.134 121.731 119.600 -0.006 0.000 2.197 137 M HA 0.427 4.908 4.480 0.001 0.000 0.301 137 M C -2.209 174.056 176.300 -0.059 0.000 0.987 137 M CA -1.594 53.701 55.300 -0.008 0.000 0.921 137 M CB 1.802 34.388 32.600 -0.023 0.000 1.569 137 M HN 0.234 nan 8.290 nan 0.000 0.431 138 P HA 0.186 nan 4.420 nan 0.000 0.268 138 P C 0.185 177.527 177.300 0.071 0.000 1.208 138 P CA -0.175 62.860 63.100 -0.109 0.000 0.777 138 P CB 0.396 31.818 31.700 -0.463 0.000 0.875 139 G N 0.002 108.895 108.800 0.155 0.000 2.535 139 G HA2 0.363 4.324 3.960 0.001 0.000 0.282 139 G HA3 0.363 4.324 3.960 0.001 0.000 0.282 139 G C 0.989 176.008 174.900 0.197 0.000 1.350 139 G CA -0.096 45.158 45.100 0.256 0.000 1.039 139 G HN 0.514 nan 8.290 nan 0.000 0.509 140 A N -0.435 122.472 122.820 0.145 0.000 2.070 140 A HA -0.063 4.258 4.320 0.001 0.000 0.220 140 A C 2.003 179.597 177.584 0.016 0.000 1.159 140 A CA 2.163 54.241 52.037 0.068 0.000 0.656 140 A CB -0.498 18.515 19.000 0.022 0.000 0.800 140 A HN 0.709 nan 8.150 nan 0.000 0.453 141 D N -1.113 119.280 120.400 -0.011 0.000 2.097 141 D HA -0.259 4.381 4.640 0.001 0.000 0.197 141 D C 1.838 178.154 176.300 0.027 0.000 0.984 141 D CA 1.639 55.631 54.000 -0.012 0.000 0.826 141 D CB -0.923 39.858 40.800 -0.031 0.000 0.973 141 D HN 0.563 nan 8.370 nan 0.000 0.460 142 Y N 1.564 121.847 120.300 -0.030 0.000 2.145 142 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 142 Y C 2.516 178.407 175.900 -0.015 0.000 1.145 142 Y CA 2.099 60.186 58.100 -0.021 0.000 1.148 142 Y CB -0.222 38.233 38.460 -0.007 0.000 0.981 142 Y HN -0.158 nan 8.280 nan 0.000 0.507 143 Q N 0.404 120.227 119.800 0.038 0.000 2.096 143 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 143 Q C 2.471 178.398 176.000 -0.122 0.000 0.982 143 Q CA 1.891 57.661 55.803 -0.054 0.000 0.850 143 Q CB -0.691 28.081 28.738 0.056 0.000 0.901 143 Q HN 0.575 nan 8.270 nan 0.000 0.422 144 L N 0.249 121.423 121.223 -0.081 0.000 2.156 144 L HA -0.137 4.204 4.340 0.001 0.000 0.208 144 L C 2.390 179.192 176.870 -0.114 0.000 1.095 144 L CA 1.082 55.875 54.840 -0.078 0.000 0.770 144 L CB -0.498 41.529 42.059 -0.052 0.000 0.914 144 L HN 0.203 nan 8.230 nan 0.000 0.439 145 T N -0.406 114.055 114.554 -0.155 0.000 2.665 145 T HA -0.301 4.049 4.350 0.001 0.000 0.268 145 T C 1.883 176.455 174.700 -0.214 0.000 1.035 145 T CA 1.881 63.872 62.100 -0.181 0.000 1.151 145 T CB -0.135 68.609 68.868 -0.207 0.000 0.862 145 T HN 0.287 nan 8.240 nan 0.000 0.438 146 K N 0.715 120.925 120.400 -0.316 0.000 2.026 146 K HA -0.005 4.316 4.320 0.001 0.000 0.208 146 K C 2.322 178.831 176.600 -0.152 0.000 1.048 146 K CA 1.134 57.258 56.287 -0.272 0.000 0.929 146 K CB -0.334 31.935 32.500 -0.385 0.000 0.713 146 K HN 0.277 nan 8.250 nan 0.000 0.439 147 L N 0.895 122.043 121.223 -0.125 0.000 2.083 147 L HA -0.156 4.184 4.340 0.001 0.000 0.209 147 L C 2.241 179.076 176.870 -0.059 0.000 1.083 147 L CA 0.955 55.751 54.840 -0.072 0.000 0.752 147 L CB -0.196 41.833 42.059 -0.051 0.000 0.899 147 L HN 0.260 nan 8.230 nan 0.000 0.433 148 L N -0.743 120.439 121.223 -0.067 0.000 2.509 148 L HA 0.145 4.486 4.340 0.001 0.000 0.222 148 L C 1.292 178.132 176.870 -0.050 0.000 1.123 148 L CA 0.426 55.237 54.840 -0.048 0.000 0.856 148 L CB -0.290 41.743 42.059 -0.043 0.000 0.985 148 L HN 0.447 nan 8.230 nan 0.000 0.456 149 G N 1.127 109.884 108.800 -0.072 0.000 2.246 149 G HA2 -0.261 3.699 3.960 0.001 0.000 0.273 149 G HA3 -0.261 3.699 3.960 0.001 0.000 0.273 149 G C 0.170 175.023 174.900 -0.079 0.000 1.055 149 G CA -0.095 44.962 45.100 -0.071 0.000 0.851 149 G HN 0.209 nan 8.290 nan 0.000 0.500 150 L N -0.428 120.736 121.223 -0.098 0.000 2.476 150 L HA 0.420 4.760 4.340 0.001 0.000 0.255 150 L C 1.502 178.262 176.870 -0.183 0.000 1.218 150 L CA -0.968 53.804 54.840 -0.114 0.000 0.819 150 L CB 0.250 42.244 42.059 -0.108 0.000 1.119 150 L HN 0.115 nan 8.230 nan 0.000 0.485 151 R N 1.378 121.712 120.500 -0.276 0.000 2.623 151 R HA 0.047 4.387 4.340 0.001 0.000 0.271 151 R C -1.598 174.413 176.300 -0.482 0.000 1.043 151 R CA -1.343 54.445 56.100 -0.520 0.000 1.083 151 R CB 0.053 29.735 30.300 -1.031 0.000 0.974 151 R HN 0.346 nan 8.270 nan 0.000 0.436 152 P HA -0.122 nan 4.420 nan 0.000 0.221 152 P C 0.399 177.642 177.300 -0.096 0.000 1.145 152 P CA 1.378 64.384 63.100 -0.157 0.000 0.795 152 P CB -0.068 31.616 31.700 -0.025 0.000 0.775 153 Y N -3.143 117.144 120.300 -0.021 0.000 2.532 153 Y HA 0.388 4.938 4.550 0.001 0.000 0.283 153 Y C 0.654 176.520 175.900 -0.057 0.000 1.181 153 Y CA -1.272 56.808 58.100 -0.034 0.000 1.256 153 Y CB -1.151 37.291 38.460 -0.029 0.000 1.112 153 Y HN -0.317 nan 8.280 nan 0.000 0.521 154 V N 2.747 122.572 119.914 -0.148 0.000 2.694 154 V HA -0.009 4.112 4.120 0.001 0.000 0.306 154 V C 0.125 176.173 176.094 -0.077 0.000 1.054 154 V CA -0.451 61.790 62.300 -0.098 0.000 1.161 154 V CB 0.504 32.258 31.823 -0.115 0.000 0.916 154 V HN 0.464 nan 8.190 nan 0.000 0.490 155 K N 6.996 127.317 120.400 -0.132 0.000 2.285 155 K HA 0.434 4.754 4.320 0.001 0.000 0.286 155 K C -0.314 176.226 176.600 -0.101 0.000 1.072 155 K CA -0.114 56.078 56.287 -0.158 0.000 0.913 155 K CB 0.799 33.154 32.500 -0.242 0.000 1.067 155 K HN 0.630 nan 8.250 nan 0.000 0.479 156 R N 2.249 122.596 120.500 -0.255 0.000 2.540 156 R HA 0.347 4.688 4.340 0.001 0.000 0.287 156 R C -0.979 174.992 176.300 -0.549 0.000 0.980 156 R CA -0.750 55.226 56.100 -0.206 0.000 0.966 156 R CB 1.002 31.238 30.300 -0.107 0.000 1.106 156 R HN 0.460 nan 8.270 nan 0.000 0.480 157 Y N 1.787 122.081 120.300 -0.009 0.000 2.402 157 Y HA 0.279 4.829 4.550 0.001 0.000 0.325 157 Y C -0.351 175.511 175.900 -0.064 0.000 1.009 157 Y CA -0.862 57.227 58.100 -0.018 0.000 1.278 157 Y CB 1.573 40.030 38.460 -0.005 0.000 1.105 157 Y HN 0.345 nan 8.280 nan 0.000 0.476 158 M N 5.268 124.857 119.600 -0.019 0.000 2.111 158 M HA 0.454 4.934 4.480 0.001 0.000 0.351 158 M C -1.521 174.687 176.300 -0.152 0.000 1.214 158 M CA -0.740 54.469 55.300 -0.151 0.000 1.120 158 M CB 0.321 32.811 32.600 -0.183 0.000 1.443 158 M HN 0.358 nan 8.290 nan 0.000 0.429 159 M N 5.830 125.330 119.600 -0.166 0.000 2.111 159 M HA 0.299 4.780 4.480 0.001 0.000 0.351 159 M C -1.405 174.824 176.300 -0.119 0.000 1.214 159 M CA -0.182 55.069 55.300 -0.082 0.000 1.120 159 M CB -0.663 31.914 32.600 -0.039 0.000 1.443 159 M HN 0.466 nan 8.290 nan 0.000 0.429 160 Y N 1.177 121.482 120.300 0.009 0.000 2.457 160 Y HA 0.334 4.884 4.550 0.001 0.000 0.333 160 Y C 1.005 176.900 175.900 -0.010 0.000 1.119 160 Y CA -0.386 57.712 58.100 -0.002 0.000 1.143 160 Y CB 1.260 39.723 38.460 0.004 0.000 1.230 160 Y HN 0.679 nan 8.280 nan 0.000 0.469 161 Q N 0.780 120.701 119.800 0.202 0.000 2.453 161 Q HA -0.239 4.101 4.340 0.001 0.000 0.294 161 Q C 0.514 176.530 176.000 0.027 0.000 1.295 161 Q CA 0.708 56.561 55.803 0.084 0.000 0.853 161 Q CB -0.725 28.057 28.738 0.072 0.000 1.193 161 Q HN 0.792 nan 8.270 nan 0.000 0.461 162 Q N -1.070 118.709 119.800 -0.035 0.000 2.089 162 Q HA 0.287 4.627 4.340 0.001 0.000 0.195 162 Q C 1.245 177.010 176.000 -0.391 0.000 0.963 162 Q CA 1.379 57.081 55.803 -0.168 0.000 0.834 162 Q CB 0.211 28.831 28.738 -0.198 0.000 0.906 162 Q HN 0.693 nan 8.270 nan 0.000 0.452 166 A N 1.501 124.092 122.820 -0.382 0.000 2.235 166 A HA 0.435 4.756 4.320 0.001 0.000 0.208 166 A C 2.196 179.726 177.584 -0.090 0.000 1.172 166 A CA 1.180 53.100 52.037 -0.194 0.000 0.786 166 A CB -1.384 17.422 19.000 -0.323 0.000 0.804 166 A HN 0.613 nan 8.150 nan 0.000 0.479 167 G N 0.050 108.791 108.800 -0.097 0.000 2.422 167 G HA2 -0.009 3.952 3.960 0.001 0.000 0.218 167 G HA3 -0.009 3.952 3.960 0.001 0.000 0.218 167 G C 1.445 176.319 174.900 -0.045 0.000 1.146 167 G CA 1.118 46.184 45.100 -0.057 0.000 0.769 167 G HN 0.599 nan 8.290 nan 0.000 0.547 168 G N 0.227 109.010 108.800 -0.028 0.000 2.408 168 G HA2 -0.101 3.859 3.960 0.001 0.000 0.217 168 G HA3 -0.101 3.859 3.960 0.001 0.000 0.217 168 G C 1.841 176.730 174.900 -0.018 0.000 1.150 168 G CA 1.657 46.738 45.100 -0.033 0.000 0.776 168 G HN 0.366 nan 8.290 nan 0.000 0.542 169 T N 1.362 115.944 114.554 0.047 0.000 2.665 169 T HA -0.198 4.152 4.350 0.001 0.000 0.268 169 T C 2.677 177.362 174.700 -0.025 0.000 1.035 169 T CA 2.073 64.201 62.100 0.046 0.000 1.151 169 T CB -0.563 68.383 68.868 0.129 0.000 0.862 169 T HN 0.354 nan 8.240 nan 0.000 0.438 170 V N 0.034 119.924 119.914 -0.040 0.000 2.626 170 V HA 0.011 4.131 4.120 0.001 0.000 0.252 170 V C 2.265 178.304 176.094 -0.091 0.000 1.067 170 V CA 1.255 63.514 62.300 -0.068 0.000 1.081 170 V CB -1.134 30.650 31.823 -0.065 0.000 0.686 170 V HN 0.410 nan 8.190 nan 0.000 0.468 171 L N 0.069 121.242 121.223 -0.084 0.000 2.072 171 L HA -0.061 4.280 4.340 0.001 0.000 0.205 171 L C 2.991 179.792 176.870 -0.114 0.000 1.079 171 L CA 2.143 56.925 54.840 -0.097 0.000 0.752 171 L CB -0.582 41.422 42.059 -0.091 0.000 0.906 171 L HN 0.311 nan 8.230 nan 0.000 0.436 172 R N 0.291 120.723 120.500 -0.115 0.000 2.091 172 R HA -0.234 4.106 4.340 0.001 0.000 0.238 172 R C 2.284 178.498 176.300 -0.144 0.000 1.136 172 R CA 1.692 57.710 56.100 -0.137 0.000 0.959 172 R CB -0.263 29.958 30.300 -0.133 0.000 0.856 172 R HN 0.211 nan 8.270 nan 0.000 0.437 173 L N 0.476 121.614 121.223 -0.140 0.000 2.044 173 L HA 0.082 4.422 4.340 0.001 0.000 0.205 173 L C 2.298 179.027 176.870 -0.235 0.000 1.075 173 L CA 2.137 56.866 54.840 -0.185 0.000 0.747 173 L CB -0.854 41.096 42.059 -0.181 0.000 0.903 173 L HN 0.233 nan 8.230 nan 0.000 0.435 174 A N -0.352 122.342 122.820 -0.211 0.000 1.978 174 A HA -0.286 4.034 4.320 0.001 0.000 0.220 174 A C 2.442 179.906 177.584 -0.201 0.000 1.170 174 A CA 2.024 53.928 52.037 -0.222 0.000 0.636 174 A CB -0.714 18.183 19.000 -0.171 0.000 0.810 174 A HN 0.559 nan 8.150 nan 0.000 0.448 175 K N -0.505 119.799 120.400 -0.160 0.000 2.032 175 K HA -0.231 4.089 4.320 0.001 0.000 0.209 175 K C 1.248 177.763 176.600 -0.142 0.000 1.048 175 K CA 1.897 58.105 56.287 -0.132 0.000 0.927 175 K CB -0.230 32.203 32.500 -0.113 0.000 0.712 175 K HN 0.381 nan 8.250 nan 0.000 0.441 176 D N 0.672 120.975 120.400 -0.160 0.000 2.149 176 D HA -0.091 4.549 4.640 0.001 0.000 0.201 176 D C 2.030 178.224 176.300 -0.177 0.000 0.972 176 D CA 0.789 54.703 54.000 -0.145 0.000 0.835 176 D CB -0.032 40.688 40.800 -0.132 0.000 0.966 176 D HN 0.244 nan 8.370 nan 0.000 0.476 177 L N 0.643 121.706 121.223 -0.267 0.000 2.017 177 L HA -0.139 4.202 4.340 0.001 0.000 0.208 177 L C 2.549 179.195 176.870 -0.373 0.000 1.073 177 L CA 1.250 55.855 54.840 -0.392 0.000 0.745 177 L CB -0.480 41.218 42.059 -0.601 0.000 0.894 177 L HN -0.025 nan 8.230 nan 0.000 0.432 178 A N -0.129 122.519 122.820 -0.286 0.000 1.898 178 A HA -0.189 4.132 4.320 0.001 0.000 0.216 178 A C 2.163 179.675 177.584 -0.119 0.000 1.181 178 A CA 1.493 53.411 52.037 -0.198 0.000 0.620 178 A CB -0.392 18.516 19.000 -0.153 0.000 0.819 178 A HN 0.425 nan 8.150 nan 0.000 0.442 179 E N -0.840 119.299 120.200 -0.102 0.000 2.208 179 E HA -0.128 4.222 4.350 0.001 0.000 0.193 179 E C 1.283 177.856 176.600 -0.045 0.000 0.988 179 E CA 0.925 57.289 56.400 -0.059 0.000 0.828 179 E CB -0.076 29.592 29.700 -0.053 0.000 0.763 179 E HN 0.595 nan 8.360 nan 0.000 0.478 180 N N 0.465 119.131 118.700 -0.058 0.000 2.336 180 N HA 0.001 4.741 4.740 0.001 0.000 0.189 180 N C -0.907 174.598 175.510 -0.007 0.000 1.113 180 N CA 0.140 53.173 53.050 -0.028 0.000 0.858 180 N CB 0.489 38.959 38.487 -0.028 0.000 0.970 180 N HN -0.048 nan 8.380 nan 0.000 0.471 181 N N 0.793 119.485 118.700 -0.013 0.000 2.549 181 N HA 0.033 4.773 4.740 0.001 0.000 0.281 181 N C -1.373 174.158 175.510 0.035 0.000 1.084 181 N CA -0.432 52.637 53.050 0.032 0.000 0.862 181 N CB 1.772 40.307 38.487 0.080 0.000 1.333 181 N HN 0.135 nan 8.380 nan 0.000 0.523 182 K N 0.651 121.075 120.400 0.040 0.000 2.491 182 K HA 0.063 4.384 4.320 0.001 0.000 0.279 182 K C 1.093 177.728 176.600 0.059 0.000 1.026 182 K CA 1.393 57.704 56.287 0.040 0.000 1.070 182 K CB 0.018 32.539 32.500 0.035 0.000 0.887 182 K HN 0.766 nan 8.250 nan 0.000 0.481 183 G N 2.123 110.959 108.800 0.059 0.000 2.225 183 G HA2 -0.316 3.645 3.960 0.001 0.000 0.254 183 G HA3 -0.316 3.645 3.960 0.001 0.000 0.254 183 G C 0.169 175.132 174.900 0.105 0.000 0.988 183 G CA 0.079 45.228 45.100 0.083 0.000 0.625 183 G HN 0.962 nan 8.290 nan 0.000 0.527 184 A N 0.540 123.415 122.820 0.093 0.000 2.511 184 A HA 0.618 4.939 4.320 0.001 0.000 0.242 184 A C 0.619 178.238 177.584 0.060 0.000 1.069 184 A CA 0.469 52.578 52.037 0.121 0.000 0.763 184 A CB 0.258 19.272 19.000 0.022 0.000 1.001 184 A HN 0.393 nan 8.150 nan 0.000 0.498 185 R N 2.050 122.600 120.500 0.082 0.000 2.483 185 R HA 0.415 4.755 4.340 0.001 0.000 0.303 185 R C -1.538 174.722 176.300 -0.067 0.000 0.987 185 R CA -0.552 55.518 56.100 -0.050 0.000 0.881 185 R CB 1.403 31.683 30.300 -0.032 0.000 1.177 185 R HN 0.442 nan 8.270 nan 0.000 0.451 186 V N 4.570 124.394 119.914 -0.149 0.000 2.370 186 V HA 0.282 4.403 4.120 0.001 0.000 0.279 186 V C 0.103 176.095 176.094 -0.170 0.000 1.029 186 V CA -0.947 61.289 62.300 -0.106 0.000 0.870 186 V CB 1.454 33.186 31.823 -0.152 0.000 0.984 186 V HN 0.473 nan 8.190 nan 0.000 0.451 187 L N 7.404 128.557 121.223 -0.116 0.000 2.281 187 L HA 0.556 4.896 4.340 0.001 0.000 0.285 187 L C -0.272 176.547 176.870 -0.086 0.000 1.074 187 L CA 0.428 55.189 54.840 -0.131 0.000 0.817 187 L CB 1.284 43.284 42.059 -0.098 0.000 1.168 187 L HN 0.448 nan 8.230 nan 0.000 0.434 188 V N 6.132 125.986 119.914 -0.100 0.000 2.417 188 V HA 0.559 4.679 4.120 0.001 0.000 0.291 188 V C -0.446 175.607 176.094 -0.068 0.000 1.024 188 V CA -0.624 61.629 62.300 -0.079 0.000 0.861 188 V CB 1.688 33.457 31.823 -0.090 0.000 0.985 188 V HN 0.537 nan 8.190 nan 0.000 0.436 189 V N 3.839 123.721 119.914 -0.053 0.000 2.483 189 V HA 0.387 4.507 4.120 0.001 0.000 0.297 189 V C -0.361 175.711 176.094 -0.038 0.000 1.027 189 V CA -0.446 61.827 62.300 -0.046 0.000 0.855 189 V CB 1.809 33.607 31.823 -0.042 0.000 0.995 189 V HN 0.957 nan 8.190 nan 0.000 0.424 190 C N 3.458 122.745 119.300 -0.022 0.000 2.303 190 C HA 0.777 5.237 4.460 0.001 0.000 0.326 190 C C 0.553 175.555 174.990 0.021 0.000 1.285 190 C CA -0.331 58.683 59.018 -0.007 0.000 1.675 190 C CB 0.829 28.572 27.740 0.005 0.000 2.289 190 C HN 0.876 nan 8.230 nan 0.000 0.512 191 S N 3.047 118.757 115.700 0.016 0.000 2.736 191 S HA 0.495 4.966 4.470 0.001 0.000 0.285 191 S C -1.319 173.301 174.600 0.033 0.000 1.163 191 S CA -0.346 57.874 58.200 0.033 0.000 1.025 191 S CB 0.491 63.702 63.200 0.018 0.000 1.030 191 S HN 0.759 nan 8.310 nan 0.000 0.486 192 E N 3.042 123.271 120.200 0.047 0.000 2.224 192 E HA 0.489 4.839 4.350 0.001 0.000 0.265 192 E C -1.260 175.371 176.600 0.052 0.000 0.878 192 E CA -0.651 55.778 56.400 0.047 0.000 0.759 192 E CB 2.092 31.829 29.700 0.062 0.000 1.164 192 E HN 0.413 nan 8.360 nan 0.000 0.414 193 V N 2.185 122.119 119.914 0.034 0.000 2.482 193 V HA 0.146 4.267 4.120 0.001 0.000 0.295 193 V C 1.100 177.216 176.094 0.037 0.000 1.026 193 V CA -0.645 61.672 62.300 0.029 0.000 0.856 193 V CB 1.654 33.445 31.823 -0.053 0.000 1.001 193 V HN 0.822 nan 8.190 nan 0.000 0.424 194 T N 0.479 115.085 114.554 0.087 0.000 3.215 194 T HA 0.031 4.381 4.350 0.001 0.000 0.254 194 T C 1.639 176.414 174.700 0.125 0.000 1.149 194 T CA 0.769 62.927 62.100 0.096 0.000 1.042 194 T CB 0.142 69.103 68.868 0.155 0.000 0.966 194 T HN 0.753 nan 8.240 nan 0.000 0.534 195 A N 1.213 124.093 122.820 0.100 0.000 2.070 195 A HA 0.096 4.417 4.320 0.001 0.000 0.220 195 A C 2.329 179.964 177.584 0.086 0.000 1.159 195 A CA 1.203 53.308 52.037 0.113 0.000 0.656 195 A CB -0.713 18.329 19.000 0.069 0.000 0.800 195 A HN 0.507 nan 8.150 nan 0.000 0.453 196 V N -0.173 119.762 119.914 0.035 0.000 2.951 196 V HA -0.093 4.028 4.120 0.001 0.000 0.255 196 V C 2.446 178.545 176.094 0.009 0.000 1.088 196 V CA 1.956 64.264 62.300 0.013 0.000 1.109 196 V CB -0.851 30.962 31.823 -0.017 0.000 0.724 196 V HN 0.787 nan 8.190 nan 0.000 0.471 197 T N -3.400 111.156 114.554 0.005 0.000 2.990 197 T HA 0.195 4.545 4.350 0.001 0.000 0.250 197 T C 0.522 175.235 174.700 0.023 0.000 1.041 197 T CA -0.306 61.767 62.100 -0.046 0.000 1.010 197 T CB -0.314 68.439 68.868 -0.193 0.000 1.003 197 T HN 0.186 nan 8.240 nan 0.000 0.499 198 F N 4.715 124.663 119.950 -0.003 0.000 2.623 198 F HA 0.321 4.848 4.527 0.001 0.000 0.383 198 F C 0.674 176.506 175.800 0.054 0.000 1.077 198 F CA -0.281 57.759 58.000 0.067 0.000 1.268 198 F CB 0.430 39.504 39.000 0.124 0.000 1.053 198 F HN 0.344 nan 8.300 nan 0.000 0.571 199 R N 3.925 124.143 120.500 -0.470 0.000 2.728 199 R HA 0.639 4.979 4.340 0.001 0.000 0.274 199 R C -0.649 175.446 176.300 -0.342 0.000 1.030 199 R CA -0.882 55.060 56.100 -0.263 0.000 0.876 199 R CB 0.388 30.588 30.300 -0.167 0.000 1.259 199 R HN 0.771 nan 8.270 nan 0.000 0.468 200 G N 0.602 109.290 108.800 -0.186 0.000 2.616 200 G HA2 0.495 4.455 3.960 0.001 0.000 0.268 200 G HA3 0.495 4.455 3.960 0.001 0.000 0.268 200 G C -2.333 172.513 174.900 -0.091 0.000 1.213 200 G CA -1.255 43.684 45.100 -0.269 0.000 0.926 200 G HN 0.497 nan 8.290 nan 0.000 0.523 201 P HA 0.339 nan 4.420 nan 0.000 0.286 201 P C -0.822 176.359 177.300 -0.199 0.000 1.261 201 P CA -0.370 62.609 63.100 -0.201 0.000 0.821 201 P CB 1.917 33.359 31.700 -0.430 0.000 1.013 202 S N 0.991 116.551 115.700 -0.234 0.000 2.571 202 S HA 0.350 4.821 4.470 0.001 0.000 0.284 202 S C 0.441 174.952 174.600 -0.148 0.000 1.128 202 S CA -0.630 57.388 58.200 -0.303 0.000 0.970 202 S CB 0.730 63.462 63.200 -0.781 0.000 1.039 202 S HN 0.412 nan 8.310 nan 0.000 0.485 203 D N 2.547 122.885 120.400 -0.105 0.000 2.363 203 D HA -0.030 4.610 4.640 0.001 0.000 0.226 203 D C 1.281 177.515 176.300 -0.110 0.000 1.020 203 D CA 0.971 54.934 54.000 -0.062 0.000 0.892 203 D CB -0.443 40.334 40.800 -0.037 0.000 0.900 203 D HN 0.543 nan 8.370 nan 0.000 0.531 204 T N -3.358 111.070 114.554 -0.210 0.000 3.176 204 T HA 0.201 4.551 4.350 0.001 0.000 0.263 204 T C -0.284 174.019 174.700 -0.662 0.000 1.021 204 T CA -0.555 61.326 62.100 -0.365 0.000 0.905 204 T CB -0.652 67.968 68.868 -0.413 0.000 1.057 204 T HN 0.177 nan 8.240 nan 0.000 0.558 205 H N 0.429 119.442 119.070 -0.094 0.000 2.439 205 H HA 0.442 4.998 4.556 0.001 0.000 0.228 205 H C 0.860 176.197 175.328 0.015 0.000 1.423 205 H CA -0.558 55.473 56.048 -0.029 0.000 1.386 205 H CB 0.275 30.018 29.762 -0.031 0.000 1.641 205 H HN 0.075 nan 8.280 nan 0.000 0.508 206 L N 0.354 121.629 121.223 0.086 0.000 2.201 206 L HA -0.136 4.204 4.340 0.001 0.000 0.212 206 L C 1.737 178.703 176.870 0.159 0.000 1.105 206 L CA 1.104 56.013 54.840 0.114 0.000 0.775 206 L CB -0.072 42.036 42.059 0.082 0.000 0.913 206 L HN 0.585 nan 8.230 nan 0.000 0.440 207 D N -1.240 119.246 120.400 0.143 0.000 2.117 207 D HA -0.209 4.431 4.640 0.001 0.000 0.198 207 D C 2.162 178.611 176.300 0.249 0.000 0.982 207 D CA 1.407 55.493 54.000 0.144 0.000 0.828 207 D CB -0.487 40.330 40.800 0.029 0.000 0.967 207 D HN 0.078 nan 8.370 nan 0.000 0.464 208 S N -0.528 115.310 115.700 0.229 0.000 2.383 208 S HA -0.130 4.340 4.470 0.001 0.000 0.229 208 S C 1.818 176.584 174.600 0.277 0.000 1.030 208 S CA 0.755 59.131 58.200 0.293 0.000 1.002 208 S CB -0.467 62.887 63.200 0.256 0.000 0.829 208 S HN 0.253 nan 8.310 nan 0.000 0.467 209 L N 1.476 122.834 121.223 0.225 0.000 2.093 209 L HA 0.046 4.387 4.340 0.001 0.000 0.208 209 L C 2.240 179.290 176.870 0.299 0.000 1.085 209 L CA 1.384 56.336 54.840 0.187 0.000 0.755 209 L CB -0.648 41.524 42.059 0.188 0.000 0.904 209 L HN 0.190 nan 8.230 nan 0.000 0.435 210 V N 0.081 120.189 119.914 0.324 0.000 2.332 210 V HA -0.276 3.844 4.120 0.001 0.000 0.248 210 V C 2.623 178.910 176.094 0.323 0.000 1.055 210 V CA 1.874 64.369 62.300 0.326 0.000 1.038 210 V CB -1.654 30.368 31.823 0.332 0.000 0.651 210 V HN 0.643 nan 8.190 nan 0.000 0.450 211 G N -0.658 108.346 108.800 0.340 0.000 2.469 211 G HA2 -0.275 3.685 3.960 0.001 0.000 0.219 211 G HA3 -0.275 3.685 3.960 0.001 0.000 0.219 211 G C 1.420 176.429 174.900 0.183 0.000 1.150 211 G CA 0.726 45.889 45.100 0.105 0.000 0.763 211 G HN 0.511 nan 8.290 nan 0.000 0.561 212 Q N 0.375 120.255 119.800 0.133 0.000 2.224 212 Q HA 0.076 4.417 4.340 0.001 0.000 0.203 212 Q C 2.719 178.896 176.000 0.295 0.000 0.970 212 Q CA 1.180 57.035 55.803 0.086 0.000 0.865 212 Q CB -0.463 28.105 28.738 -0.285 0.000 0.922 212 Q HN 0.511 nan 8.270 nan 0.000 0.445 213 A N -0.070 122.952 122.820 0.337 0.000 2.072 213 A HA 0.070 4.390 4.320 0.001 0.000 0.216 213 A C 1.956 179.539 177.584 -0.001 0.000 1.156 213 A CA 0.535 52.642 52.037 0.117 0.000 0.701 213 A CB -0.037 18.932 19.000 -0.053 0.000 0.816 213 A HN 0.274 nan 8.150 nan 0.000 0.458 214 L N -2.687 118.558 121.223 0.036 0.000 2.467 214 L HA 0.316 4.657 4.340 0.001 0.000 0.213 214 L C -0.119 176.647 176.870 -0.172 0.000 1.053 214 L CA -0.199 54.572 54.840 -0.115 0.000 0.847 214 L CB 0.002 41.931 42.059 -0.218 0.000 1.075 214 L HN 0.204 nan 8.230 nan 0.000 0.479 215 F N 0.700 120.595 119.950 -0.092 0.000 2.396 215 F HA 0.538 5.065 4.527 0.001 0.000 0.343 215 F C 0.894 176.663 175.800 -0.051 0.000 1.104 215 F CA -0.321 57.630 58.000 -0.081 0.000 1.161 215 F CB 1.177 40.106 39.000 -0.118 0.000 1.146 215 F HN -0.173 nan 8.300 nan 0.000 0.522 216 G N 1.583 110.448 108.800 0.108 0.000 2.798 216 G HA2 0.529 4.489 3.960 0.001 0.000 0.286 216 G HA3 0.529 4.489 3.960 0.001 0.000 0.286 216 G C -1.876 173.083 174.900 0.099 0.000 1.389 216 G CA -0.792 44.355 45.100 0.080 0.000 0.894 216 G HN 0.365 nan 8.290 nan 0.000 0.488 217 D N -0.943 119.528 120.400 0.118 0.000 2.228 217 D HA 0.721 5.361 4.640 0.001 0.000 0.247 217 D C 0.338 176.687 176.300 0.083 0.000 0.995 217 D CA 0.242 54.311 54.000 0.114 0.000 0.903 217 D CB 1.831 42.723 40.800 0.154 0.000 1.205 217 D HN 0.823 nan 8.370 nan 0.000 0.459 218 G N -1.090 107.747 108.800 0.061 0.000 2.411 218 G HA2 0.619 4.579 3.960 0.001 0.000 0.295 218 G HA3 0.619 4.579 3.960 0.001 0.000 0.295 218 G C -1.909 173.091 174.900 0.165 0.000 1.542 218 G CA -0.464 44.682 45.100 0.077 0.000 0.814 218 G HN 0.562 nan 8.290 nan 0.000 0.557 219 A N -0.681 122.294 122.820 0.258 0.000 2.435 219 A HA 1.079 5.399 4.320 0.001 0.000 0.304 219 A C -0.157 177.506 177.584 0.132 0.000 1.064 219 A CA 0.021 52.164 52.037 0.176 0.000 0.727 219 A CB 1.800 20.843 19.000 0.071 0.000 1.284 219 A HN 2.470 nan 8.150 nan 0.000 0.415 220 A N 0.324 123.168 122.820 0.040 0.000 2.449 220 A HA 0.910 5.230 4.320 0.001 0.000 0.302 220 A C -0.344 177.184 177.584 -0.094 0.000 1.048 220 A CA 0.063 52.016 52.037 -0.140 0.000 0.708 220 A CB 1.440 20.341 19.000 -0.165 0.000 1.274 220 A HN 2.439 nan 8.150 nan 0.000 0.410 221 A N 1.639 124.384 122.820 -0.126 0.000 2.401 221 A HA 0.846 5.167 4.320 0.001 0.000 0.310 221 A C -0.965 176.556 177.584 -0.105 0.000 1.075 221 A CA -0.461 51.518 52.037 -0.096 0.000 0.746 221 A CB 0.910 19.861 19.000 -0.082 0.000 1.277 221 A HN 0.934 nan 8.150 nan 0.000 0.425 222 L N 2.003 123.163 121.223 -0.106 0.000 2.354 222 L HA 0.603 4.944 4.340 0.001 0.000 0.264 222 L C -0.887 175.876 176.870 -0.179 0.000 1.008 222 L CA -0.867 53.902 54.840 -0.119 0.000 0.819 222 L CB 1.813 43.812 42.059 -0.101 0.000 1.339 222 L HN 0.452 nan 8.230 nan 0.000 0.420 223 I N 2.558 122.984 120.570 -0.240 0.000 2.354 223 I HA 0.427 4.597 4.170 0.001 0.000 0.292 223 I C -0.302 175.625 176.117 -0.317 0.000 0.989 223 I CA -0.505 60.544 61.300 -0.417 0.000 1.188 223 I CB 1.857 39.383 38.000 -0.790 0.000 1.342 223 I HN 0.210 nan 8.210 nan 0.000 0.457 224 V N 5.247 124.991 119.914 -0.283 0.000 2.487 224 V HA 0.902 5.022 4.120 0.001 0.000 0.298 224 V C 0.302 176.286 176.094 -0.183 0.000 1.028 224 V CA -0.402 61.783 62.300 -0.190 0.000 0.860 224 V CB 1.843 33.576 31.823 -0.151 0.000 0.991 224 V HN 0.970 nan 8.190 nan 0.000 0.427 225 G N 2.293 111.021 108.800 -0.121 0.000 2.698 225 G HA2 0.588 4.548 3.960 0.001 0.000 0.293 225 G HA3 0.588 4.548 3.960 0.001 0.000 0.293 225 G C -1.070 173.808 174.900 -0.037 0.000 1.437 225 G CA -0.464 44.590 45.100 -0.077 0.000 0.852 225 G HN 0.563 nan 8.290 nan 0.000 0.499 226 S N 0.202 115.886 115.700 -0.026 0.000 2.672 226 S HA 0.508 4.978 4.470 0.001 0.000 0.276 226 S C -0.421 174.187 174.600 0.014 0.000 1.207 226 S CA -0.303 57.892 58.200 -0.008 0.000 1.002 226 S CB 0.914 64.106 63.200 -0.014 0.000 0.998 226 S HN 0.695 nan 8.310 nan 0.000 0.542 227 D N 1.286 121.696 120.400 0.017 0.000 2.812 227 D HA -0.093 4.547 4.640 0.001 0.000 0.237 227 D C -2.429 173.894 176.300 0.038 0.000 1.162 227 D CA 0.186 54.201 54.000 0.025 0.000 0.740 227 D CB -1.434 39.382 40.800 0.026 0.000 1.000 227 D HN 0.287 nan 8.370 nan 0.000 0.416 228 P HA 0.073 nan 4.420 nan 0.000 0.269 228 P C 0.241 177.570 177.300 0.048 0.000 1.209 228 P CA -0.411 62.724 63.100 0.059 0.000 0.776 228 P CB 0.850 32.579 31.700 0.048 0.000 0.876 229 V N 5.239 125.187 119.914 0.056 0.000 2.397 229 V HA 0.103 4.223 4.120 0.001 0.000 0.262 229 V C -1.825 174.279 176.094 0.017 0.000 1.047 229 V CA -1.383 60.936 62.300 0.031 0.000 1.003 229 V CB -0.072 31.765 31.823 0.024 0.000 1.037 229 V HN 0.556 nan 8.190 nan 0.000 0.480 230 P HA 0.079 nan 4.420 nan 0.000 0.266 230 P C 0.590 177.886 177.300 -0.007 0.000 1.195 230 P CA 0.242 63.342 63.100 0.000 0.000 0.768 230 P CB 0.294 31.992 31.700 -0.002 0.000 0.838 231 E N -0.409 119.784 120.200 -0.011 0.000 3.799 231 E HA -0.262 4.088 4.350 0.001 0.000 0.320 231 E C 0.541 177.128 176.600 -0.023 0.000 0.760 231 E CA 0.671 57.061 56.400 -0.017 0.000 1.153 231 E CB -1.386 28.304 29.700 -0.018 0.000 1.589 231 E HN 0.315 nan 8.360 nan 0.000 0.448 232 I N 0.089 120.647 120.570 -0.021 0.000 3.673 232 I HA 0.115 4.286 4.170 0.001 0.000 0.281 232 I C 0.774 176.871 176.117 -0.033 0.000 1.182 232 I CA 0.691 61.968 61.300 -0.040 0.000 1.391 232 I CB 0.374 38.345 38.000 -0.049 0.000 1.383 232 I HN -0.008 nan 8.210 nan 0.000 0.456 233 E N 1.323 121.528 120.200 0.009 0.000 2.250 233 E HA 0.372 4.722 4.350 0.001 0.000 0.269 233 E C -0.266 176.366 176.600 0.054 0.000 1.018 233 E CA -0.672 55.771 56.400 0.071 0.000 0.873 233 E CB 1.629 31.423 29.700 0.157 0.000 1.134 233 E HN -0.081 nan 8.360 nan 0.000 0.403 234 K N 2.701 123.143 120.400 0.070 0.000 2.616 234 K HA 0.320 4.640 4.320 0.001 0.000 0.241 234 K C -2.777 173.823 176.600 0.000 0.000 0.961 234 K CA -2.064 54.234 56.287 0.017 0.000 0.942 234 K CB 1.182 33.684 32.500 0.002 0.000 1.153 234 K HN 0.132 nan 8.250 nan 0.000 0.452 235 P HA 0.006 nan 4.420 nan 0.000 0.265 235 P C -0.107 177.123 177.300 -0.118 0.000 1.187 235 P CA 0.185 63.256 63.100 -0.048 0.000 0.766 235 P CB 0.673 32.346 31.700 -0.046 0.000 0.820 236 I N 0.546 121.023 120.570 -0.155 0.000 3.673 236 I HA 0.202 4.372 4.170 0.001 0.000 0.281 236 I C 0.120 175.858 176.117 -0.631 0.000 1.182 236 I CA 0.500 61.580 61.300 -0.368 0.000 1.391 236 I CB 0.184 38.019 38.000 -0.275 0.000 1.383 236 I HN 0.161 nan 8.210 nan 0.000 0.456 237 F N 0.663 120.594 119.950 -0.033 0.000 2.601 237 F HA 0.437 4.964 4.527 0.001 0.000 0.309 237 F C -0.446 175.351 175.800 -0.006 0.000 1.089 237 F CA -0.867 57.129 58.000 -0.005 0.000 0.940 237 F CB 1.575 40.598 39.000 0.039 0.000 1.273 237 F HN -0.201 nan 8.300 nan 0.000 0.450 238 E N 2.455 122.776 120.200 0.202 0.000 2.191 238 E HA 0.554 4.905 4.350 0.001 0.000 0.274 238 E C -0.942 175.726 176.600 0.115 0.000 0.948 238 E CA -0.858 55.606 56.400 0.106 0.000 0.802 238 E CB 2.153 31.880 29.700 0.045 0.000 1.137 238 E HN 0.483 nan 8.360 nan 0.000 0.397 239 M N 2.069 121.711 119.600 0.071 0.000 2.277 239 M HA 0.194 4.674 4.480 0.001 0.000 0.350 239 M C 0.303 176.653 176.300 0.083 0.000 1.180 239 M CA -0.231 55.103 55.300 0.057 0.000 1.103 239 M CB 1.498 34.100 32.600 0.003 0.000 1.577 239 M HN 0.378 nan 8.290 nan 0.000 0.459 240 V N 1.223 121.213 119.914 0.128 0.000 3.371 240 V HA 0.237 4.357 4.120 0.001 0.000 0.246 240 V C -0.631 175.589 176.094 0.209 0.000 1.303 240 V CA 0.126 62.535 62.300 0.182 0.000 1.156 240 V CB 0.658 32.669 31.823 0.313 0.000 0.929 240 V HN 0.916 nan 8.190 nan 0.000 0.459 241 W N 0.295 121.550 121.300 -0.076 0.000 3.419 241 W HA 0.554 5.214 4.660 0.001 0.000 0.298 241 W C -1.033 175.396 176.519 -0.150 0.000 1.260 241 W CA 0.065 57.337 57.345 -0.121 0.000 1.199 241 W CB 1.482 30.839 29.460 -0.171 0.000 1.349 241 W HN 0.035 nan 8.180 nan 0.000 0.557 242 T N 1.541 115.633 114.554 -0.769 0.000 2.883 242 T HA 0.930 5.280 4.350 0.001 0.000 0.301 242 T C -0.997 172.977 174.700 -1.211 0.000 1.158 242 T CA -0.364 61.308 62.100 -0.713 0.000 1.007 242 T CB 1.663 70.291 68.868 -0.401 0.000 1.186 242 T HN 1.383 nan 8.240 nan 0.000 0.499 243 A N 0.987 123.367 122.820 -0.735 0.000 2.606 243 A HA 0.826 5.146 4.320 0.001 0.000 0.293 243 A C -1.412 176.028 177.584 -0.239 0.000 1.082 243 A CA -0.848 50.862 52.037 -0.545 0.000 0.685 243 A CB 2.053 20.780 19.000 -0.455 0.000 1.284 243 A HN 0.999 nan 8.150 nan 0.000 0.408 244 Q N 0.285 119.979 119.800 -0.176 0.000 2.331 244 Q HA 0.685 5.026 4.340 0.001 0.000 0.272 244 Q C -1.345 174.599 176.000 -0.094 0.000 1.062 244 Q CA -0.323 55.403 55.803 -0.128 0.000 0.806 244 Q CB 2.405 31.051 28.738 -0.154 0.000 1.312 244 Q HN 0.917 nan 8.270 nan 0.000 0.431 245 T N 2.555 117.065 114.554 -0.073 0.000 2.816 245 T HA 0.623 4.973 4.350 0.001 0.000 0.299 245 T C -1.437 173.224 174.700 -0.065 0.000 1.230 245 T CA -0.462 61.608 62.100 -0.050 0.000 1.007 245 T CB 1.093 69.962 68.868 0.001 0.000 1.289 245 T HN 0.531 nan 8.240 nan 0.000 0.508 246 I N 2.665 123.207 120.570 -0.047 0.000 2.362 246 I HA 0.570 4.741 4.170 0.001 0.000 0.289 246 I C 0.632 176.740 176.117 -0.015 0.000 0.994 246 I CA -0.952 60.323 61.300 -0.042 0.000 1.158 246 I CB 1.520 39.495 38.000 -0.040 0.000 1.315 246 I HN 0.762 nan 8.210 nan 0.000 0.451 247 A N 9.132 131.948 122.820 -0.007 0.000 2.462 247 A HA 0.464 4.784 4.320 0.001 0.000 0.243 247 A C -2.241 175.342 177.584 -0.002 0.000 1.076 247 A CA -0.992 51.044 52.037 -0.002 0.000 0.773 247 A CB -0.462 18.535 19.000 -0.005 0.000 1.010 247 A HN 0.433 nan 8.150 nan 0.000 0.493 248 P HA 0.120 nan 4.420 nan 0.000 0.272 248 P C -0.643 176.656 177.300 -0.002 0.000 1.230 248 P CA 0.124 63.224 63.100 -0.001 0.000 0.788 248 P CB 0.334 32.034 31.700 0.001 0.000 0.949 249 D N -0.480 119.920 120.400 -0.000 0.000 2.837 249 D HA -0.126 4.514 4.640 0.001 0.000 0.230 249 D C 0.370 176.670 176.300 -0.000 0.000 1.152 249 D CA 1.539 55.539 54.000 -0.001 0.000 0.736 249 D CB -1.854 38.944 40.800 -0.002 0.000 1.084 249 D HN 0.561 nan 8.370 nan 0.000 0.429 250 S N -1.542 114.160 115.700 0.003 0.000 2.730 250 S HA 0.127 4.598 4.470 0.001 0.000 0.244 250 S C 0.334 174.941 174.600 0.012 0.000 1.022 250 S CA -0.528 57.676 58.200 0.006 0.000 1.014 250 S CB 0.973 64.178 63.200 0.007 0.000 0.963 250 S HN 0.264 nan 8.310 nan 0.000 0.540 251 E N 1.377 121.583 120.200 0.010 0.000 2.480 251 E HA 0.361 4.711 4.350 0.001 0.000 0.258 251 E C 1.250 177.858 176.600 0.014 0.000 0.984 251 E CA 1.123 57.531 56.400 0.013 0.000 0.930 251 E CB -0.288 29.418 29.700 0.010 0.000 0.936 251 E HN 0.635 nan 8.360 nan 0.000 0.466 252 G N 2.952 111.764 108.800 0.019 0.000 2.162 252 G HA2 -0.398 3.563 3.960 0.001 0.000 0.260 252 G HA3 -0.398 3.563 3.960 0.001 0.000 0.260 252 G C 0.930 175.836 174.900 0.010 0.000 0.976 252 G CA 0.629 45.737 45.100 0.013 0.000 0.655 252 G HN 0.787 nan 8.290 nan 0.000 0.533 253 A N -0.617 122.214 122.820 0.019 0.000 1.883 253 A HA 0.392 4.713 4.320 0.001 0.000 0.217 253 A C 1.186 178.779 177.584 0.014 0.000 1.186 253 A CA 1.662 53.710 52.037 0.019 0.000 0.624 253 A CB -0.049 18.969 19.000 0.030 0.000 0.822 253 A HN 1.044 nan 8.150 nan 0.000 0.444 254 I N 0.710 121.301 120.570 0.036 0.000 2.497 254 I HA 0.292 4.463 4.170 0.001 0.000 0.284 254 I C -1.652 174.484 176.117 0.032 0.000 1.060 254 I CA -0.615 60.704 61.300 0.031 0.000 1.071 254 I CB 1.943 40.032 38.000 0.149 0.000 1.216 254 I HN 0.179 nan 8.210 nan 0.000 0.442 255 D N 4.774 125.155 120.400 -0.032 0.000 2.423 255 D HA 0.734 5.374 4.640 0.001 0.000 0.235 255 D C -0.355 175.904 176.300 -0.067 0.000 1.011 255 D CA -0.585 53.373 54.000 -0.070 0.000 0.963 255 D CB 2.990 43.693 40.800 -0.161 0.000 1.349 255 D HN 0.623 nan 8.370 nan 0.000 0.508 256 G N 0.321 108.990 108.800 -0.218 0.000 2.734 256 G HA2 0.412 4.372 3.960 0.001 0.000 0.293 256 G HA3 0.412 4.372 3.960 0.001 0.000 0.293 256 G C -1.410 173.336 174.900 -0.257 0.000 1.422 256 G CA -0.563 44.451 45.100 -0.144 0.000 1.177 256 G HN 0.365 nan 8.290 nan 0.000 0.565 257 H N 1.758 120.915 119.070 0.146 0.000 2.495 257 H HA 0.435 4.991 4.556 0.001 0.000 0.348 257 H C -0.824 174.530 175.328 0.044 0.000 1.113 257 H CA -0.781 55.318 56.048 0.084 0.000 1.195 257 H CB 2.582 32.396 29.762 0.087 0.000 1.521 257 H HN 0.424 nan 8.280 nan 0.000 0.509 258 L N 4.517 125.822 121.223 0.136 0.000 2.261 258 L HA 0.308 4.648 4.340 0.001 0.000 0.289 258 L C -0.260 176.636 176.870 0.043 0.000 1.059 258 L CA -0.185 54.688 54.840 0.056 0.000 0.816 258 L CB -0.117 41.953 42.059 0.018 0.000 1.191 258 L HN 0.443 nan 8.230 nan 0.000 0.431 259 R N 3.023 123.539 120.500 0.026 0.000 2.930 259 R HA 0.341 4.681 4.340 0.001 0.000 0.257 259 R C 0.680 176.972 176.300 -0.012 0.000 1.107 259 R CA -0.745 55.360 56.100 0.009 0.000 0.999 259 R CB 0.650 30.958 30.300 0.012 0.000 1.209 259 R HN 0.572 nan 8.270 nan 0.000 0.486 260 E N 0.751 120.941 120.200 -0.017 0.000 2.267 260 E HA -0.116 4.234 4.350 0.001 0.000 0.197 260 E C 0.875 177.458 176.600 -0.028 0.000 0.998 260 E CA 1.562 57.949 56.400 -0.021 0.000 0.830 260 E CB 0.084 29.772 29.700 -0.019 0.000 0.751 260 E HN 0.568 nan 8.360 nan 0.000 0.491 261 A N 0.698 123.493 122.820 -0.041 0.000 2.370 261 A HA 0.451 4.772 4.320 0.001 0.000 0.238 261 A C 0.869 178.417 177.584 -0.060 0.000 1.289 261 A CA 0.566 52.565 52.037 -0.062 0.000 0.885 261 A CB -0.203 18.732 19.000 -0.108 0.000 0.961 261 A HN 0.262 nan 8.150 nan 0.000 0.499 262 G N -1.128 107.650 108.800 -0.037 0.000 2.526 262 G HA2 0.090 4.050 3.960 0.001 0.000 0.250 262 G HA3 0.090 4.050 3.960 0.001 0.000 0.250 262 G C -0.708 174.175 174.900 -0.028 0.000 1.289 262 G CA -0.288 44.794 45.100 -0.030 0.000 0.947 262 G HN 1.077 nan 8.290 nan 0.000 0.517 263 L N 1.689 122.893 121.223 -0.031 0.000 2.260 263 L HA 0.680 5.021 4.340 0.001 0.000 0.289 263 L C 1.390 178.230 176.870 -0.051 0.000 1.057 263 L CA 0.573 55.397 54.840 -0.026 0.000 0.811 263 L CB 0.785 42.822 42.059 -0.037 0.000 1.184 263 L HN 1.268 nan 8.230 nan 0.000 0.429 264 T N 1.759 116.294 114.554 -0.031 0.000 2.874 264 T HA 0.543 4.894 4.350 0.001 0.000 0.281 264 T C -0.495 174.130 174.700 -0.124 0.000 0.994 264 T CA -0.466 61.567 62.100 -0.112 0.000 1.015 264 T CB 1.082 69.919 68.868 -0.052 0.000 1.028 264 T HN 0.413 nan 8.240 nan 0.000 0.523 265 F N 1.749 121.403 119.950 -0.493 0.000 2.585 265 F HA 0.470 4.997 4.527 0.001 0.000 0.319 265 F C -0.996 174.516 175.800 -0.479 0.000 1.165 265 F CA -0.816 56.969 58.000 -0.358 0.000 0.949 265 F CB 1.375 40.225 39.000 -0.251 0.000 1.218 265 F HN 0.765 nan 8.300 nan 0.000 0.453 266 H N 6.667 125.388 119.070 -0.582 0.000 2.768 266 H HA 0.592 5.149 4.556 0.001 0.000 0.371 266 H C -1.347 173.647 175.328 -0.556 0.000 1.151 266 H CA -1.000 54.788 56.048 -0.433 0.000 1.165 266 H CB 2.766 32.427 29.762 -0.169 0.000 1.722 266 H HN 0.558 nan 8.280 nan 0.000 0.543 267 L N 3.303 124.381 121.223 -0.242 0.000 2.372 267 L HA 0.269 4.609 4.340 0.001 0.000 0.273 267 L C 0.666 177.516 176.870 -0.033 0.000 0.989 267 L CA -0.208 54.542 54.840 -0.151 0.000 0.841 267 L CB 1.771 43.761 42.059 -0.116 0.000 1.225 267 L HN 0.476 nan 8.230 nan 0.000 0.414 268 L N 1.865 123.080 121.223 -0.013 0.000 2.664 268 L HA 0.336 4.676 4.340 0.001 0.000 0.233 268 L C 0.450 177.323 176.870 0.005 0.000 1.113 268 L CA 0.295 55.138 54.840 0.005 0.000 0.896 268 L CB 0.212 42.274 42.059 0.004 0.000 1.163 268 L HN 0.571 nan 8.230 nan 0.000 0.497 269 K N -0.429 119.973 120.400 0.005 0.000 2.439 269 K HA 0.236 4.557 4.320 0.001 0.000 0.260 269 K C -1.126 175.478 176.600 0.008 0.000 1.032 269 K CA -0.933 55.357 56.287 0.006 0.000 0.882 269 K CB 1.862 34.364 32.500 0.004 0.000 1.420 269 K HN -0.312 nan 8.250 nan 0.000 0.455 270 D N 1.766 122.167 120.400 0.002 0.000 2.383 270 D HA 0.058 4.699 4.640 0.001 0.000 0.245 270 D C 0.642 176.936 176.300 -0.009 0.000 1.263 270 D CA 0.075 54.074 54.000 -0.001 0.000 0.936 270 D CB 0.569 41.364 40.800 -0.008 0.000 1.053 270 D HN 0.246 nan 8.370 nan 0.000 0.507 271 V N 5.707 125.621 119.914 0.002 0.000 2.307 271 V HA -0.105 4.015 4.120 0.001 0.000 0.245 271 V C -0.715 175.342 176.094 -0.061 0.000 1.045 271 V CA 1.290 63.584 62.300 -0.009 0.000 1.024 271 V CB -1.097 30.751 31.823 0.042 0.000 0.651 271 V HN 0.507 nan 8.190 nan 0.000 0.449 272 P HA -0.141 nan 4.420 nan 0.000 0.216 272 P C 1.703 178.945 177.300 -0.098 0.000 1.150 272 P CA 1.934 64.979 63.100 -0.093 0.000 0.843 272 P CB -0.306 31.360 31.700 -0.056 0.000 0.787 273 G N -0.458 108.304 108.800 -0.064 0.000 2.402 273 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 273 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 273 G C 1.520 176.380 174.900 -0.068 0.000 1.162 273 G CA 0.525 45.591 45.100 -0.057 0.000 0.777 273 G HN 0.231 nan 8.290 nan 0.000 0.539 274 I N 0.346 120.876 120.570 -0.067 0.000 2.252 274 I HA -0.136 4.034 4.170 0.001 0.000 0.245 274 I C 2.768 178.819 176.117 -0.110 0.000 1.102 274 I CA 0.418 61.678 61.300 -0.067 0.000 1.385 274 I CB -0.260 37.713 38.000 -0.045 0.000 1.064 274 I HN 0.017 nan 8.210 nan 0.000 0.414 275 V N 0.988 120.793 119.914 -0.182 0.000 2.295 275 V HA -0.278 3.842 4.120 0.001 0.000 0.246 275 V C 2.642 178.589 176.094 -0.245 0.000 1.049 275 V CA 2.353 64.467 62.300 -0.311 0.000 1.024 275 V CB -0.839 30.614 31.823 -0.617 0.000 0.648 275 V HN 0.600 nan 8.190 nan 0.000 0.447 276 S N -0.536 115.050 115.700 -0.189 0.000 2.423 276 S HA -0.183 4.287 4.470 0.001 0.000 0.231 276 S C 1.919 176.468 174.600 -0.085 0.000 1.014 276 S CA 1.155 59.276 58.200 -0.132 0.000 0.965 276 S CB -0.397 62.741 63.200 -0.104 0.000 0.785 276 S HN 0.576 nan 8.310 nan 0.000 0.495 277 K N 1.143 121.500 120.400 -0.073 0.000 2.211 277 K HA 0.117 4.437 4.320 0.001 0.000 0.203 277 K C 1.230 177.808 176.600 -0.037 0.000 1.050 277 K CA 0.931 57.192 56.287 -0.043 0.000 0.945 277 K CB -0.113 32.366 32.500 -0.035 0.000 0.732 277 K HN 0.429 nan 8.250 nan 0.000 0.451 278 N N 0.274 118.940 118.700 -0.057 0.000 2.220 278 N HA -0.005 4.735 4.740 0.001 0.000 0.195 278 N C 1.381 176.863 175.510 -0.047 0.000 1.123 278 N CA 0.162 53.189 53.050 -0.038 0.000 0.874 278 N CB 0.463 38.930 38.487 -0.034 0.000 0.995 278 N HN 0.050 nan 8.380 nan 0.000 0.498 279 I N 1.466 121.981 120.570 -0.092 0.000 2.394 279 I HA -0.157 4.013 4.170 0.001 0.000 0.251 279 I C 1.861 177.948 176.117 -0.050 0.000 1.136 279 I CA 1.385 62.604 61.300 -0.135 0.000 1.425 279 I CB -0.183 37.708 38.000 -0.181 0.000 1.079 279 I HN -0.024 nan 8.210 nan 0.000 0.425 280 T N 0.315 114.863 114.554 -0.011 0.000 2.777 280 T HA -0.227 4.124 4.350 0.001 0.000 0.266 280 T C 1.955 176.683 174.700 0.046 0.000 1.040 280 T CA 1.550 63.664 62.100 0.023 0.000 1.141 280 T CB -0.262 68.648 68.868 0.071 0.000 0.868 280 T HN 0.340 nan 8.240 nan 0.000 0.444 281 K N 1.215 121.642 120.400 0.045 0.000 2.113 281 K HA -0.117 4.204 4.320 0.001 0.000 0.208 281 K C 2.442 179.091 176.600 0.082 0.000 1.047 281 K CA 1.389 57.711 56.287 0.059 0.000 0.928 281 K CB -0.319 32.209 32.500 0.046 0.000 0.716 281 K HN 0.307 nan 8.250 nan 0.000 0.446 282 A N 1.140 124.019 122.820 0.098 0.000 1.898 282 A HA -0.081 4.240 4.320 0.001 0.000 0.216 282 A C 2.111 179.817 177.584 0.202 0.000 1.181 282 A CA 1.093 53.243 52.037 0.188 0.000 0.620 282 A CB -0.461 18.690 19.000 0.252 0.000 0.819 282 A HN 0.313 nan 8.150 nan 0.000 0.442 283 L N -0.099 121.218 121.223 0.156 0.000 2.056 283 L HA -0.146 4.195 4.340 0.001 0.000 0.207 283 L C 2.714 179.672 176.870 0.147 0.000 1.078 283 L CA 1.448 56.361 54.840 0.121 0.000 0.749 283 L CB -0.538 41.314 42.059 -0.346 0.000 0.901 283 L HN 0.453 nan 8.230 nan 0.000 0.433 284 V N -2.047 117.939 119.914 0.120 0.000 2.453 284 V HA -0.230 3.890 4.120 0.001 0.000 0.247 284 V C 2.179 178.273 176.094 -0.001 0.000 1.048 284 V CA 1.908 64.284 62.300 0.126 0.000 1.049 284 V CB -0.479 31.414 31.823 0.116 0.000 0.672 284 V HN 0.560 nan 8.190 nan 0.000 0.457 285 E N 0.857 121.046 120.200 -0.018 0.000 2.118 285 E HA -0.183 4.167 4.350 0.001 0.000 0.195 285 E C 2.130 178.434 176.600 -0.493 0.000 0.992 285 E CA 1.654 57.988 56.400 -0.109 0.000 0.804 285 E CB -0.372 29.375 29.700 0.079 0.000 0.741 285 E HN 0.749 nan 8.360 nan 0.000 0.458 286 A N -0.460 122.020 122.820 -0.567 0.000 1.930 286 A HA -0.027 4.293 4.320 0.001 0.000 0.215 286 A C 1.557 178.467 177.584 -1.123 0.000 1.176 286 A CA 0.902 52.206 52.037 -1.223 0.000 0.632 286 A CB -0.262 18.194 19.000 -0.908 0.000 0.819 286 A HN 0.347 nan 8.150 nan 0.000 0.445 287 F N -1.564 118.165 119.950 -0.369 0.000 2.727 287 F HA 0.228 4.755 4.527 0.001 0.000 0.302 287 F C 1.952 177.606 175.800 -0.242 0.000 1.107 287 F CA 0.479 58.298 58.000 -0.302 0.000 1.277 287 F CB 0.185 39.118 39.000 -0.112 0.000 1.079 287 F HN 0.142 nan 8.300 nan 0.000 0.594 288 E N 1.406 121.588 120.200 -0.030 0.000 2.118 288 E HA -0.130 4.220 4.350 0.001 0.000 0.195 288 E C -0.762 175.759 176.600 -0.131 0.000 0.992 288 E CA 1.409 57.778 56.400 -0.053 0.000 0.804 288 E CB -1.215 28.466 29.700 -0.031 0.000 0.741 288 E HN 0.164 nan 8.360 nan 0.000 0.458 289 P HA -0.082 nan 4.420 nan 0.000 0.225 289 P C 0.553 177.709 177.300 -0.240 0.000 1.148 289 P CA 0.944 63.908 63.100 -0.226 0.000 0.779 289 P CB 0.089 31.605 31.700 -0.307 0.000 0.780 290 L N -2.635 118.413 121.223 -0.292 0.000 2.607 290 L HA 0.299 4.640 4.340 0.001 0.000 0.228 290 L C 1.299 178.033 176.870 -0.226 0.000 1.123 290 L CA 0.446 55.084 54.840 -0.337 0.000 0.890 290 L CB -0.764 40.944 42.059 -0.585 0.000 1.103 290 L HN 0.084 nan 8.230 nan 0.000 0.468 291 G N 2.076 110.788 108.800 -0.146 0.000 2.147 291 G HA2 -0.307 3.653 3.960 0.001 0.000 0.244 291 G HA3 -0.307 3.653 3.960 0.001 0.000 0.244 291 G C -0.051 174.795 174.900 -0.090 0.000 1.005 291 G CA 0.545 45.587 45.100 -0.097 0.000 0.713 291 G HN 0.411 nan 8.290 nan 0.000 0.515 292 I N -1.252 119.268 120.570 -0.083 0.000 2.474 292 I HA 0.825 4.996 4.170 0.001 0.000 0.294 292 I C 0.588 176.645 176.117 -0.099 0.000 1.005 292 I CA 0.038 61.279 61.300 -0.098 0.000 1.113 292 I CB 2.273 40.190 38.000 -0.138 0.000 1.289 292 I HN 0.375 nan 8.210 nan 0.000 0.436 293 S N 2.069 117.635 115.700 -0.224 0.000 2.787 293 S HA 0.248 4.719 4.470 0.001 0.000 0.255 293 S C 0.028 174.162 174.600 -0.778 0.000 1.051 293 S CA -0.254 57.679 58.200 -0.445 0.000 1.124 293 S CB -0.347 62.700 63.200 -0.254 0.000 1.104 293 S HN 0.741 nan 8.310 nan 0.000 0.623 294 D N 1.445 121.562 120.400 -0.473 0.000 2.365 294 D HA 0.250 4.891 4.640 0.001 0.000 0.237 294 D C -0.265 175.883 176.300 -0.252 0.000 1.190 294 D CA -0.519 53.270 54.000 -0.352 0.000 0.867 294 D CB 0.252 40.963 40.800 -0.149 0.000 1.050 294 D HN 0.216 nan 8.370 nan 0.000 0.491 295 Y N 2.088 122.410 120.300 0.037 0.000 2.490 295 Y HA 0.132 4.683 4.550 0.001 0.000 0.281 295 Y C 1.688 177.738 175.900 0.249 0.000 1.174 295 Y CA -0.163 58.016 58.100 0.132 0.000 1.295 295 Y CB -0.219 38.402 38.460 0.268 0.000 1.062 295 Y HN 0.417 nan 8.280 nan 0.000 0.522 296 N N -0.967 117.859 118.700 0.210 0.000 2.412 296 N HA -0.026 4.714 4.740 0.001 0.000 0.184 296 N C 1.084 176.692 175.510 0.164 0.000 1.101 296 N CA 0.478 53.631 53.050 0.172 0.000 0.881 296 N CB 0.237 38.773 38.487 0.081 0.000 0.969 296 N HN 0.161 nan 8.380 nan 0.000 0.459 297 S N 0.619 116.393 115.700 0.123 0.000 2.548 297 S HA 0.175 4.646 4.470 0.001 0.000 0.215 297 S C 1.070 175.757 174.600 0.146 0.000 0.976 297 S CA -0.283 57.984 58.200 0.111 0.000 0.908 297 S CB 0.281 63.515 63.200 0.057 0.000 0.781 297 S HN 0.353 nan 8.310 nan 0.000 0.519 298 I N -0.662 119.988 120.570 0.134 0.000 2.676 298 I HA 0.671 4.842 4.170 0.001 0.000 0.309 298 I C -0.278 175.967 176.117 0.214 0.000 0.990 298 I CA -1.417 59.916 61.300 0.055 0.000 1.168 298 I CB 0.890 38.715 38.000 -0.292 0.000 1.343 298 I HN 0.015 nan 8.210 nan 0.000 0.482 299 F N 1.368 121.409 119.950 0.152 0.000 2.371 299 F HA 0.681 5.208 4.527 0.001 0.000 0.329 299 F C -1.171 174.706 175.800 0.127 0.000 1.107 299 F CA -0.915 57.209 58.000 0.207 0.000 1.137 299 F CB 0.369 39.473 39.000 0.173 0.000 1.214 299 F HN 0.440 nan 8.300 nan 0.000 0.536 300 W N 3.230 124.670 121.300 0.234 0.000 2.702 300 W HA 0.699 5.360 4.660 0.001 0.000 0.331 300 W C -1.548 175.069 176.519 0.165 0.000 1.049 300 W CA -0.624 56.806 57.345 0.142 0.000 1.230 300 W CB 2.034 31.585 29.460 0.152 0.000 1.408 300 W HN 0.299 nan 8.180 nan 0.000 0.492 301 I N 3.498 124.233 120.570 0.275 0.000 2.478 301 I HA 0.622 4.792 4.170 0.001 0.000 0.287 301 I C -0.266 176.018 176.117 0.278 0.000 1.042 301 I CA -0.678 60.760 61.300 0.229 0.000 1.067 301 I CB 1.640 39.688 38.000 0.080 0.000 1.233 301 I HN 0.416 nan 8.210 nan 0.000 0.431 302 A N 3.804 126.831 122.820 0.345 0.000 2.356 302 A HA 0.598 4.919 4.320 0.001 0.000 0.310 302 A C -0.925 176.815 177.584 0.259 0.000 1.075 302 A CA -0.672 51.598 52.037 0.388 0.000 0.746 302 A CB 0.504 19.867 19.000 0.605 0.000 1.221 302 A HN 0.750 nan 8.150 nan 0.000 0.443 303 H N 4.144 123.232 119.070 0.030 0.000 3.145 303 H HA 0.239 4.796 4.556 0.001 0.000 0.288 303 H C -2.007 173.462 175.328 0.236 0.000 0.969 303 H CA -0.914 55.180 56.048 0.077 0.000 1.444 303 H CB 0.669 30.421 29.762 -0.017 0.000 1.500 303 H HN 0.323 nan 8.280 nan 0.000 0.552 304 P HA 0.102 nan 4.420 nan 0.000 0.231 304 P C 0.922 177.978 177.300 -0.406 0.000 1.811 304 P CA 0.036 63.000 63.100 -0.225 0.000 1.051 304 P CB 0.255 31.862 31.700 -0.154 0.000 1.951 305 G N 1.634 110.282 108.800 -0.254 0.000 2.442 305 G HA2 0.044 4.004 3.960 0.001 0.000 0.219 305 G HA3 0.044 4.004 3.960 0.001 0.000 0.219 305 G C 0.700 175.511 174.900 -0.148 0.000 1.141 305 G CA 0.619 45.634 45.100 -0.141 0.000 0.763 305 G HN 0.630 nan 8.290 nan 0.000 0.554 306 G N -1.812 106.939 108.800 -0.081 0.000 2.646 306 G HA2 0.521 4.482 3.960 0.001 0.000 0.291 306 G HA3 0.521 4.482 3.960 0.001 0.000 0.291 306 G C -2.212 172.657 174.900 -0.051 0.000 1.445 306 G CA -0.172 44.885 45.100 -0.072 0.000 0.814 306 G HN -0.149 nan 8.290 nan 0.000 0.495 307 P HA -0.047 nan 4.420 nan 0.000 0.220 307 P C 1.746 179.027 177.300 -0.032 0.000 1.148 307 P CA 1.528 64.605 63.100 -0.039 0.000 0.803 307 P CB 0.293 31.968 31.700 -0.040 0.000 0.782 308 A N -0.162 122.641 122.820 -0.028 0.000 2.014 308 A HA -0.072 4.248 4.320 0.001 0.000 0.218 308 A C 2.303 179.861 177.584 -0.044 0.000 1.163 308 A CA 0.743 52.762 52.037 -0.030 0.000 0.652 308 A CB -1.352 17.636 19.000 -0.020 0.000 0.808 308 A HN 0.098 nan 8.150 nan 0.000 0.449 309 I N -0.038 120.505 120.570 -0.045 0.000 2.127 309 I HA -0.304 3.866 4.170 0.001 0.000 0.241 309 I C 2.336 178.415 176.117 -0.063 0.000 1.075 309 I CA 1.414 62.666 61.300 -0.081 0.000 1.334 309 I CB -0.462 37.493 38.000 -0.075 0.000 1.040 309 I HN 0.313 nan 8.210 nan 0.000 0.405 310 L N 0.084 121.295 121.223 -0.020 0.000 2.046 310 L HA -0.218 4.122 4.340 0.001 0.000 0.208 310 L C 2.203 179.042 176.870 -0.052 0.000 1.077 310 L CA 1.234 56.065 54.840 -0.014 0.000 0.747 310 L CB -0.888 41.173 42.059 0.004 0.000 0.896 310 L HN 0.246 nan 8.230 nan 0.000 0.432 311 D N 0.035 120.405 120.400 -0.049 0.000 2.097 311 D HA -0.186 4.455 4.640 0.001 0.000 0.195 311 D C 2.355 178.618 176.300 -0.062 0.000 0.989 311 D CA 1.202 55.170 54.000 -0.053 0.000 0.827 311 D CB -0.166 40.609 40.800 -0.042 0.000 0.966 311 D HN 0.407 nan 8.370 nan 0.000 0.456 312 Q N 0.067 119.829 119.800 -0.064 0.000 2.123 312 Q HA -0.048 4.292 4.340 0.001 0.000 0.199 312 Q C 2.350 178.301 176.000 -0.082 0.000 0.966 312 Q CA 0.546 56.309 55.803 -0.068 0.000 0.845 312 Q CB 0.193 28.889 28.738 -0.069 0.000 0.907 312 Q HN 0.135 nan 8.270 nan 0.000 0.439 313 V N 1.275 121.130 119.914 -0.099 0.000 2.358 313 V HA -0.267 3.853 4.120 0.001 0.000 0.246 313 V C 2.229 178.239 176.094 -0.141 0.000 1.047 313 V CA 2.056 64.290 62.300 -0.111 0.000 1.035 313 V CB -0.526 31.239 31.823 -0.098 0.000 0.658 313 V HN 0.437 nan 8.190 nan 0.000 0.452 314 E N 0.044 120.151 120.200 -0.154 0.000 2.058 314 E HA -0.321 4.030 4.350 0.001 0.000 0.194 314 E C 2.202 178.738 176.600 -0.106 0.000 0.997 314 E CA 1.946 58.246 56.400 -0.167 0.000 0.801 314 E CB -0.128 29.489 29.700 -0.138 0.000 0.746 314 E HN 0.702 nan 8.360 nan 0.000 0.450 315 Q N 0.159 119.913 119.800 -0.076 0.000 2.079 315 Q HA -0.182 4.159 4.340 0.001 0.000 0.200 315 Q C 2.151 178.128 176.000 -0.038 0.000 0.974 315 Q CA 1.633 57.405 55.803 -0.051 0.000 0.840 315 Q CB -0.102 28.610 28.738 -0.043 0.000 0.898 315 Q HN 0.034 nan 8.270 nan 0.000 0.430 316 K N 1.122 121.498 120.400 -0.040 0.000 2.032 316 K HA -0.132 4.188 4.320 0.001 0.000 0.209 316 K C 1.496 178.101 176.600 0.007 0.000 1.048 316 K CA 1.409 57.685 56.287 -0.018 0.000 0.927 316 K CB -0.138 32.346 32.500 -0.025 0.000 0.712 316 K HN 0.159 nan 8.250 nan 0.000 0.441 317 L N -0.300 120.925 121.223 0.002 0.000 2.567 317 L HA 0.279 4.620 4.340 0.001 0.000 0.225 317 L C 0.509 177.403 176.870 0.041 0.000 1.119 317 L CA 0.237 55.115 54.840 0.063 0.000 0.871 317 L CB -0.190 41.920 42.059 0.086 0.000 1.036 317 L HN 0.347 nan 8.230 nan 0.000 0.459 318 A N 0.743 123.558 122.820 -0.008 0.000 2.791 318 A HA -0.200 4.121 4.320 0.001 0.000 0.292 318 A C 0.334 177.899 177.584 -0.032 0.000 1.487 318 A CA 0.285 52.311 52.037 -0.017 0.000 0.760 318 A CB -2.444 16.556 19.000 -0.001 0.000 1.031 318 A HN 0.319 nan 8.150 nan 0.000 0.503 319 L N -0.045 121.127 121.223 -0.085 0.000 2.453 319 L HA 0.128 4.469 4.340 0.001 0.000 0.272 319 L C 1.182 177.996 176.870 -0.093 0.000 1.182 319 L CA 0.100 54.859 54.840 -0.135 0.000 0.858 319 L CB 0.373 42.235 42.059 -0.328 0.000 1.120 319 L HN 0.408 nan 8.230 nan 0.000 0.474 320 K N 3.756 124.119 120.400 -0.062 0.000 2.436 320 K HA 0.028 4.349 4.320 0.001 0.000 0.275 320 K C -1.581 174.985 176.600 -0.056 0.000 0.999 320 K CA -1.221 55.042 56.287 -0.040 0.000 0.980 320 K CB 0.257 32.751 32.500 -0.010 0.000 0.919 320 K HN 0.316 nan 8.250 nan 0.000 0.484 321 P HA -0.164 nan 4.420 nan 0.000 0.219 321 P C 0.239 177.524 177.300 -0.025 0.000 1.146 321 P CA 1.205 64.281 63.100 -0.040 0.000 0.808 321 P CB 0.258 31.944 31.700 -0.024 0.000 0.779 322 E N -0.618 119.578 120.200 -0.007 0.000 2.338 322 E HA -0.128 4.223 4.350 0.001 0.000 0.197 322 E C 1.789 178.409 176.600 0.033 0.000 1.007 322 E CA 0.749 57.161 56.400 0.019 0.000 0.849 322 E CB -0.468 29.251 29.700 0.032 0.000 0.774 322 E HN 0.130 nan 8.360 nan 0.000 0.506 323 K N -0.017 120.382 120.400 -0.001 0.000 2.103 323 K HA -0.042 4.278 4.320 0.001 0.000 0.207 323 K C 1.369 178.001 176.600 0.052 0.000 1.048 323 K CA 0.959 57.255 56.287 0.015 0.000 0.930 323 K CB -0.075 32.318 32.500 -0.178 0.000 0.716 323 K HN 0.243 nan 8.250 nan 0.000 0.444 324 M N 1.178 120.776 119.600 -0.004 0.000 2.568 324 M HA 0.028 4.508 4.480 0.001 0.000 0.226 324 M C 0.730 177.072 176.300 0.070 0.000 1.148 324 M CA 0.222 55.547 55.300 0.042 0.000 1.007 324 M CB -0.653 31.939 32.600 -0.014 0.000 1.651 324 M HN 0.005 nan 8.290 nan 0.000 0.488 325 N N 1.871 120.614 118.700 0.072 0.000 2.036 325 N HA -0.121 4.619 4.740 0.001 0.000 0.195 325 N C 1.773 177.337 175.510 0.089 0.000 1.037 325 N CA 1.967 55.059 53.050 0.069 0.000 0.855 325 N CB -0.187 38.340 38.487 0.067 0.000 1.033 325 N HN 0.397 nan 8.380 nan 0.000 0.423 326 A N 0.029 122.920 122.820 0.118 0.000 1.902 326 A HA -0.120 4.200 4.320 0.001 0.000 0.217 326 A C 2.381 180.045 177.584 0.135 0.000 1.181 326 A CA 2.059 54.174 52.037 0.131 0.000 0.623 326 A CB -1.125 17.966 19.000 0.151 0.000 0.818 326 A HN 0.337 nan 8.150 nan 0.000 0.443 327 T N -0.137 114.501 114.554 0.140 0.000 2.684 327 T HA -0.164 4.186 4.350 0.001 0.000 0.267 327 T C 2.029 176.781 174.700 0.087 0.000 1.036 327 T CA 1.703 63.879 62.100 0.126 0.000 1.148 327 T CB -0.259 68.699 68.868 0.150 0.000 0.863 327 T HN 0.534 nan 8.240 nan 0.000 0.436 328 R N 0.566 121.108 120.500 0.070 0.000 2.148 328 R HA -0.029 4.311 4.340 0.001 0.000 0.227 328 R C 2.494 178.821 176.300 0.046 0.000 1.103 328 R CA 1.069 57.194 56.100 0.041 0.000 0.983 328 R CB -0.152 30.163 30.300 0.026 0.000 0.874 328 R HN 0.345 nan 8.270 nan 0.000 0.451 329 E N 0.896 121.138 120.200 0.071 0.000 2.072 329 E HA -0.108 4.242 4.350 0.001 0.000 0.191 329 E C 1.804 178.476 176.600 0.120 0.000 0.985 329 E CA 1.072 57.520 56.400 0.080 0.000 0.801 329 E CB -0.030 29.726 29.700 0.094 0.000 0.750 329 E HN 0.010 nan 8.360 nan 0.000 0.452 330 V N 0.761 120.777 119.914 0.170 0.000 2.358 330 V HA -0.199 3.921 4.120 0.001 0.000 0.246 330 V C 2.428 178.629 176.094 0.178 0.000 1.047 330 V CA 1.576 64.041 62.300 0.274 0.000 1.035 330 V CB -0.608 31.347 31.823 0.219 0.000 0.658 330 V HN 0.330 nan 8.190 nan 0.000 0.452 331 L N 0.193 121.454 121.223 0.064 0.000 2.042 331 L HA -0.171 4.169 4.340 0.001 0.000 0.210 331 L C 2.615 179.473 176.870 -0.020 0.000 1.076 331 L CA 2.488 57.324 54.840 -0.006 0.000 0.749 331 L CB -0.809 41.227 42.059 -0.038 0.000 0.893 331 L HN 0.333 nan 8.230 nan 0.000 0.432 332 S N -0.985 114.706 115.700 -0.014 0.000 2.368 332 S HA -0.190 4.281 4.470 0.001 0.000 0.225 332 S C 1.854 176.394 174.600 -0.101 0.000 1.030 332 S CA 1.611 59.780 58.200 -0.051 0.000 0.999 332 S CB -0.274 62.905 63.200 -0.035 0.000 0.844 332 S HN 0.674 nan 8.310 nan 0.000 0.459 333 E N -1.535 118.586 120.200 -0.132 0.000 2.230 333 E HA -0.007 4.344 4.350 0.001 0.000 0.192 333 E C 0.709 177.011 176.600 -0.496 0.000 0.987 333 E CA 0.833 57.012 56.400 -0.368 0.000 0.841 333 E CB 0.103 29.464 29.700 -0.565 0.000 0.783 333 E HN 0.694 nan 8.360 nan 0.000 0.481 334 Y N -0.922 119.375 120.300 -0.005 0.000 2.540 334 Y HA 0.286 4.837 4.550 0.001 0.000 0.257 334 Y C 0.893 176.728 175.900 -0.109 0.000 1.090 334 Y CA 0.138 58.224 58.100 -0.024 0.000 1.242 334 Y CB 1.356 39.718 38.460 -0.164 0.000 1.325 334 Y HN 0.044 nan 8.280 nan 0.000 0.544 335 G N 1.738 110.535 108.800 -0.005 0.000 2.796 335 G HA2 -0.322 3.639 3.960 0.001 0.000 0.226 335 G HA3 -0.322 3.639 3.960 0.001 0.000 0.226 335 G C -0.553 174.269 174.900 -0.129 0.000 1.381 335 G CA -0.370 44.678 45.100 -0.088 0.000 0.867 335 G HN 0.314 nan 8.290 nan 0.000 0.552 336 N N 0.397 118.957 118.700 -0.234 0.000 2.402 336 N HA 0.352 5.092 4.740 0.001 0.000 0.259 336 N C 1.110 176.519 175.510 -0.168 0.000 1.167 336 N CA -0.083 52.775 53.050 -0.321 0.000 0.949 336 N CB -0.016 38.079 38.487 -0.653 0.000 1.212 336 N HN 0.482 nan 8.380 nan 0.000 0.493 337 M N 2.403 121.958 119.600 -0.075 0.000 2.723 337 M HA 0.055 4.535 4.480 0.001 0.000 0.270 337 M C 0.994 177.356 176.300 0.102 0.000 1.282 337 M CA -0.246 55.047 55.300 -0.012 0.000 0.995 337 M CB -0.548 31.935 32.600 -0.194 0.000 1.430 337 M HN 0.710 nan 8.290 nan 0.000 0.477 338 S N 0.996 116.826 115.700 0.218 0.000 3.927 338 S HA -0.320 4.150 4.470 0.001 0.000 0.618 338 S C 1.492 176.114 174.600 0.037 0.000 2.201 338 S CA 2.112 60.428 58.200 0.195 0.000 4.160 338 S CB -1.258 62.056 63.200 0.190 0.000 0.266 338 S HN 0.738 nan 8.310 nan 0.000 0.760 339 S N 1.608 117.281 115.700 -0.045 0.000 2.419 339 S HA 0.038 4.508 4.470 0.001 0.000 0.235 339 S C 2.014 176.613 174.600 -0.002 0.000 1.019 339 S CA 1.957 60.104 58.200 -0.089 0.000 0.982 339 S CB -1.093 62.046 63.200 -0.102 0.000 0.789 339 S HN 1.669 nan 8.310 nan 0.000 0.490 340 A N 0.176 123.030 122.820 0.057 0.000 2.119 340 A HA 0.060 4.380 4.320 0.001 0.000 0.217 340 A C 2.392 180.098 177.584 0.204 0.000 1.153 340 A CA 0.883 53.002 52.037 0.137 0.000 0.692 340 A CB -1.435 17.682 19.000 0.195 0.000 0.799 340 A HN 0.688 nan 8.150 nan 0.000 0.458 341 C N -1.411 117.971 119.300 0.138 0.000 2.432 341 C HA -0.091 4.370 4.460 0.001 0.000 0.277 341 C C 2.634 177.735 174.990 0.185 0.000 1.249 341 C CA 1.441 60.527 59.018 0.115 0.000 1.725 341 C CB -1.184 26.648 27.740 0.154 0.000 2.028 341 C HN 0.435 nan 8.230 nan 0.000 0.477 342 V N 0.987 121.012 119.914 0.186 0.000 2.469 342 V HA -0.192 3.929 4.120 0.001 0.000 0.251 342 V C 2.224 178.377 176.094 0.099 0.000 1.064 342 V CA 2.067 64.444 62.300 0.128 0.000 1.066 342 V CB -0.418 31.457 31.823 0.087 0.000 0.667 342 V HN 0.596 nan 8.190 nan 0.000 0.461 343 L N -2.140 119.149 121.223 0.111 0.000 2.109 343 L HA -0.086 4.254 4.340 0.001 0.000 0.207 343 L C 2.346 179.251 176.870 0.059 0.000 1.086 343 L CA 1.260 56.133 54.840 0.055 0.000 0.760 343 L CB -0.634 41.435 42.059 0.016 0.000 0.910 343 L HN 0.251 nan 8.230 nan 0.000 0.437 344 F N 0.576 120.491 119.950 -0.059 0.000 2.171 344 F HA -0.200 4.327 4.527 0.001 0.000 0.300 344 F C 2.352 178.140 175.800 -0.019 0.000 1.090 344 F CA 1.440 59.384 58.000 -0.092 0.000 1.293 344 F CB -0.414 38.462 39.000 -0.205 0.000 1.013 344 F HN -0.062 nan 8.300 nan 0.000 0.486 345 I N -0.683 120.012 120.570 0.207 0.000 2.315 345 I HA -0.290 3.881 4.170 0.001 0.000 0.248 345 I C 2.247 178.435 176.117 0.119 0.000 1.117 345 I CA 0.999 62.394 61.300 0.158 0.000 1.404 345 I CB -0.528 37.559 38.000 0.145 0.000 1.071 345 I HN 0.092 nan 8.210 nan 0.000 0.419 346 L N 0.334 121.599 121.223 0.071 0.000 2.042 346 L HA -0.265 4.075 4.340 0.001 0.000 0.210 346 L C 2.257 179.228 176.870 0.168 0.000 1.076 346 L CA 1.428 56.301 54.840 0.055 0.000 0.749 346 L CB -0.612 41.431 42.059 -0.027 0.000 0.893 346 L HN 0.275 nan 8.230 nan 0.000 0.432 347 D N -0.109 120.344 120.400 0.088 0.000 2.097 347 D HA -0.236 4.404 4.640 0.001 0.000 0.195 347 D C 2.032 178.378 176.300 0.075 0.000 0.989 347 D CA 1.220 55.250 54.000 0.050 0.000 0.827 347 D CB 0.153 40.911 40.800 -0.069 0.000 0.966 347 D HN 0.230 nan 8.370 nan 0.000 0.456 348 E N 0.024 120.286 120.200 0.103 0.000 2.058 348 E HA -0.210 4.140 4.350 0.001 0.000 0.194 348 E C 2.208 178.874 176.600 0.109 0.000 0.997 348 E CA 1.299 57.771 56.400 0.120 0.000 0.801 348 E CB -0.489 29.307 29.700 0.159 0.000 0.746 348 E HN 0.400 nan 8.360 nan 0.000 0.450 349 M N 0.227 119.906 119.600 0.132 0.000 2.086 349 M HA -0.200 4.281 4.480 0.001 0.000 0.261 349 M C 2.192 178.553 176.300 0.102 0.000 1.067 349 M CA 2.342 57.721 55.300 0.131 0.000 1.116 349 M CB -0.162 32.540 32.600 0.170 0.000 1.348 349 M HN 0.138 nan 8.290 nan 0.000 0.407 350 R N 0.081 120.661 120.500 0.134 0.000 2.115 350 R HA -0.031 4.309 4.340 0.001 0.000 0.226 350 R C 1.723 178.008 176.300 -0.025 0.000 1.100 350 R CA 1.520 57.616 56.100 -0.006 0.000 0.980 350 R CB -0.752 29.491 30.300 -0.095 0.000 0.875 350 R HN 0.350 nan 8.270 nan 0.000 0.445 351 K N 0.365 120.773 120.400 0.013 0.000 2.103 351 K HA 0.014 4.335 4.320 0.001 0.000 0.204 351 K C 1.775 178.380 176.600 0.008 0.000 1.052 351 K CA 1.036 57.326 56.287 0.005 0.000 0.945 351 K CB 0.051 32.563 32.500 0.020 0.000 0.722 351 K HN 0.019 nan 8.250 nan 0.000 0.443 352 K N 0.694 121.109 120.400 0.025 0.000 2.025 352 K HA 0.004 4.325 4.320 0.001 0.000 0.207 352 K C 2.218 178.821 176.600 0.005 0.000 1.049 352 K CA 1.127 57.429 56.287 0.024 0.000 0.933 352 K CB -0.422 32.103 32.500 0.042 0.000 0.714 352 K HN -0.037 nan 8.250 nan 0.000 0.438 353 S N 0.793 116.489 115.700 -0.007 0.000 2.383 353 S HA -0.139 4.331 4.470 0.001 0.000 0.229 353 S C 2.089 176.664 174.600 -0.042 0.000 1.030 353 S CA 2.074 60.256 58.200 -0.031 0.000 1.002 353 S CB -0.455 62.707 63.200 -0.065 0.000 0.829 353 S HN 0.639 nan 8.310 nan 0.000 0.467 354 T N 0.508 115.033 114.554 -0.049 0.000 2.851 354 T HA -0.088 4.262 4.350 0.001 0.000 0.262 354 T C 1.861 176.544 174.700 -0.029 0.000 1.043 354 T CA 1.178 63.249 62.100 -0.049 0.000 1.140 354 T CB -0.520 68.311 68.868 -0.060 0.000 0.872 354 T HN 0.488 nan 8.240 nan 0.000 0.446 355 Q N 1.720 121.510 119.800 -0.018 0.000 2.170 355 Q HA -0.104 4.237 4.340 0.001 0.000 0.203 355 Q C 1.301 177.297 176.000 -0.007 0.000 0.976 355 Q CA 1.594 57.392 55.803 -0.009 0.000 0.858 355 Q CB -0.454 28.284 28.738 0.000 0.000 0.907 355 Q HN 0.720 nan 8.270 nan 0.000 0.433 356 N N -0.560 118.136 118.700 -0.006 0.000 2.268 356 N HA 0.164 4.904 4.740 0.001 0.000 0.204 356 N C -0.055 175.450 175.510 -0.007 0.000 1.124 356 N CA 0.197 53.245 53.050 -0.002 0.000 0.838 356 N CB 0.691 39.180 38.487 0.004 0.000 0.994 356 N HN 0.407 nan 8.380 nan 0.000 0.489 357 G N 1.482 110.273 108.800 -0.015 0.000 2.305 357 G HA2 -0.285 3.675 3.960 0.001 0.000 0.287 357 G HA3 -0.285 3.675 3.960 0.001 0.000 0.287 357 G C 0.094 174.983 174.900 -0.018 0.000 1.036 357 G CA 0.172 45.261 45.100 -0.018 0.000 0.887 357 G HN 0.223 nan 8.290 nan 0.000 0.505 358 L N -1.422 119.788 121.223 -0.022 0.000 2.475 358 L HA 0.332 4.673 4.340 0.001 0.000 0.253 358 L C 1.905 178.755 176.870 -0.034 0.000 1.198 358 L CA -0.410 54.417 54.840 -0.021 0.000 0.814 358 L CB 0.353 42.400 42.059 -0.019 0.000 1.134 358 L HN 0.044 nan 8.230 nan 0.000 0.478 359 K N -0.462 119.920 120.400 -0.029 0.000 2.400 359 K HA 0.039 4.360 4.320 0.001 0.000 0.194 359 K C 0.251 176.816 176.600 -0.059 0.000 1.033 359 K CA 0.459 56.725 56.287 -0.036 0.000 1.021 359 K CB 0.240 32.728 32.500 -0.020 0.000 0.808 359 K HN 0.821 nan 8.250 nan 0.000 0.505 360 T N -3.523 110.984 114.554 -0.078 0.000 2.864 360 T HA 0.085 4.436 4.350 0.001 0.000 0.299 360 T C 0.987 175.576 174.700 -0.185 0.000 1.166 360 T CA -0.686 61.338 62.100 -0.127 0.000 1.007 360 T CB 1.636 70.434 68.868 -0.116 0.000 1.219 360 T HN 0.029 nan 8.240 nan 0.000 0.506 361 T N -1.762 112.618 114.554 -0.289 0.000 3.025 361 T HA 0.149 4.499 4.350 0.001 0.000 0.270 361 T C 1.433 175.911 174.700 -0.371 0.000 1.126 361 T CA 0.804 62.668 62.100 -0.393 0.000 1.105 361 T CB -0.653 67.773 68.868 -0.737 0.000 0.884 361 T HN 1.067 nan 8.240 nan 0.000 0.522 362 G N 0.933 109.457 108.800 -0.461 0.000 4.178 362 G HA2 0.426 4.386 3.960 0.001 0.000 0.287 362 G HA3 0.426 4.386 3.960 0.001 0.000 0.287 362 G C -0.114 174.601 174.900 -0.308 0.000 1.293 362 G CA -0.717 43.847 45.100 -0.892 0.000 1.393 362 G HN 0.518 nan 8.290 nan 0.000 0.623 363 E N -0.937 119.182 120.200 -0.135 0.000 2.586 363 E HA -0.279 4.072 4.350 0.001 0.000 0.259 363 E C 1.510 178.122 176.600 0.019 0.000 1.107 363 E CA 0.563 56.961 56.400 -0.004 0.000 0.754 363 E CB -1.385 28.365 29.700 0.083 0.000 1.335 363 E HN 1.271 nan 8.360 nan 0.000 0.411 364 G N -0.762 108.027 108.800 -0.019 0.000 2.179 364 G HA2 -0.325 3.635 3.960 0.001 0.000 0.260 364 G HA3 -0.325 3.635 3.960 0.001 0.000 0.260 364 G C 0.259 175.190 174.900 0.051 0.000 0.977 364 G CA 0.573 45.677 45.100 0.008 0.000 0.641 364 G HN 0.261 nan 8.290 nan 0.000 0.533 365 L N -0.418 120.869 121.223 0.106 0.000 2.358 365 L HA 0.593 4.933 4.340 0.001 0.000 0.268 365 L C 1.531 178.532 176.870 0.219 0.000 1.032 365 L CA -0.469 54.493 54.840 0.204 0.000 0.805 365 L CB 1.358 43.618 42.059 0.335 0.000 1.253 365 L HN 0.217 nan 8.230 nan 0.000 0.452 366 E N 0.854 121.169 120.200 0.192 0.000 2.042 366 E HA -0.036 4.315 4.350 0.001 0.000 0.189 366 E C -0.472 176.143 176.600 0.026 0.000 0.974 366 E CA 0.699 57.115 56.400 0.027 0.000 0.806 366 E CB 0.219 29.867 29.700 -0.086 0.000 0.769 366 E HN 0.472 nan 8.360 nan 0.000 0.451 367 W N -0.509 120.936 121.300 0.240 0.000 2.570 367 W HA 0.624 5.284 4.660 0.001 0.000 0.337 367 W C 0.191 176.462 176.519 -0.414 0.000 1.067 367 W CA -0.438 56.950 57.345 0.071 0.000 1.229 367 W CB 1.873 31.388 29.460 0.091 0.000 1.355 367 W HN 0.086 nan 8.180 nan 0.000 0.555 368 G N 0.097 108.541 108.800 -0.594 0.000 2.708 368 G HA2 0.615 4.575 3.960 0.001 0.000 0.289 368 G HA3 0.615 4.575 3.960 0.001 0.000 0.289 368 G C -2.272 172.260 174.900 -0.613 0.000 1.416 368 G CA -0.793 43.376 45.100 -1.551 0.000 0.829 368 G HN 0.500 nan 8.290 nan 0.000 0.480 369 V N 0.026 119.520 119.914 -0.700 0.000 2.841 369 V HA 0.833 4.954 4.120 0.001 0.000 0.310 369 V C -1.332 174.385 176.094 -0.628 0.000 1.090 369 V CA -0.897 61.046 62.300 -0.595 0.000 0.930 369 V CB 1.827 33.223 31.823 -0.711 0.000 1.014 369 V HN 0.881 nan 8.190 nan 0.000 0.425 370 L N 5.746 126.608 121.223 -0.602 0.000 2.385 370 L HA 0.735 5.076 4.340 0.001 0.000 0.273 370 L C -1.872 174.669 176.870 -0.549 0.000 0.990 370 L CA -0.288 54.303 54.840 -0.416 0.000 0.821 370 L CB 1.698 43.607 42.059 -0.250 0.000 1.279 370 L HN 0.631 nan 8.230 nan 0.000 0.412 371 F N 2.728 122.569 119.950 -0.182 0.000 2.507 371 F HA 0.713 5.241 4.527 0.001 0.000 0.325 371 F C 0.713 176.188 175.800 -0.540 0.000 1.116 371 F CA -0.676 57.120 58.000 -0.340 0.000 0.930 371 F CB 2.198 40.964 39.000 -0.391 0.000 1.146 371 F HN 0.451 nan 8.300 nan 0.000 0.447 372 G N 2.371 111.021 108.800 -0.250 0.000 2.388 372 G HA2 0.668 4.628 3.960 0.001 0.000 0.330 372 G HA3 0.668 4.628 3.960 0.001 0.000 0.330 372 G C -1.808 172.934 174.900 -0.264 0.000 1.142 372 G CA -0.379 44.567 45.100 -0.256 0.000 0.908 372 G HN 0.302 nan 8.290 nan 0.000 0.473 373 F N 0.288 120.386 119.950 0.247 0.000 2.556 373 F HA 0.852 5.380 4.527 0.001 0.000 0.314 373 F C 0.619 176.594 175.800 0.292 0.000 1.106 373 F CA -0.669 57.480 58.000 0.248 0.000 0.911 373 F CB 2.457 41.598 39.000 0.234 0.000 1.190 373 F HN 0.892 nan 8.300 nan 0.000 0.448 374 G N 1.068 110.188 108.800 0.534 0.000 2.428 374 G HA2 0.491 4.452 3.960 0.001 0.000 0.305 374 G HA3 0.491 4.452 3.960 0.001 0.000 0.305 374 G C -3.401 171.779 174.900 0.467 0.000 1.260 374 G CA -1.111 44.301 45.100 0.521 0.000 0.853 374 G HN 0.241 nan 8.290 nan 0.000 0.480 375 P HA 0.315 nan 4.420 nan 0.000 0.261 375 P C 0.780 178.223 177.300 0.239 0.000 1.173 375 P CA 1.934 65.219 63.100 0.309 0.000 0.760 375 P CB 1.000 32.877 31.700 0.294 0.000 0.783 376 G N 2.802 111.676 108.800 0.123 0.000 4.386 376 G HA2 -0.121 3.839 3.960 0.001 0.000 0.185 376 G HA3 -0.121 3.839 3.960 0.001 0.000 0.185 376 G C -0.429 174.490 174.900 0.032 0.000 1.725 376 G CA -0.433 44.695 45.100 0.047 0.000 0.941 376 G HN 0.580 nan 8.290 nan 0.000 0.315 377 L N 3.257 124.501 121.223 0.034 0.000 2.410 377 L HA 0.621 4.961 4.340 0.001 0.000 0.273 377 L C -0.202 176.676 176.870 0.013 0.000 1.144 377 L CA 0.176 55.049 54.840 0.056 0.000 0.863 377 L CB 1.076 43.168 42.059 0.055 0.000 1.140 377 L HN 0.258 nan 8.230 nan 0.000 0.463 378 T N 6.498 121.043 114.554 -0.016 0.000 2.829 378 T HA 0.534 4.885 4.350 0.001 0.000 0.282 378 T C -0.153 174.540 174.700 -0.012 0.000 0.990 378 T CA -0.200 61.791 62.100 -0.182 0.000 1.028 378 T CB 0.995 69.413 68.868 -0.750 0.000 0.951 378 T HN 0.403 nan 8.240 nan 0.000 0.460 379 I N 2.920 123.496 120.570 0.010 0.000 2.389 379 I HA 0.308 4.478 4.170 0.001 0.000 0.288 379 I C 0.163 176.323 176.117 0.072 0.000 0.999 379 I CA -0.806 60.593 61.300 0.166 0.000 1.129 379 I CB 1.515 39.653 38.000 0.229 0.000 1.288 379 I HN 0.405 nan 8.210 nan 0.000 0.444 380 E N 4.907 125.156 120.200 0.081 0.000 2.197 380 E HA 0.401 4.752 4.350 0.001 0.000 0.281 380 E C -0.753 175.905 176.600 0.096 0.000 0.995 380 E CA -0.340 56.081 56.400 0.034 0.000 0.808 380 E CB 2.149 31.866 29.700 0.028 0.000 1.093 380 E HN 0.436 nan 8.360 nan 0.000 0.394 381 T N 1.656 116.223 114.554 0.022 0.000 2.807 381 T HA 0.426 4.776 4.350 0.001 0.000 0.279 381 T C -0.340 174.260 174.700 -0.168 0.000 0.993 381 T CA -0.576 61.478 62.100 -0.076 0.000 0.970 381 T CB 1.346 70.284 68.868 0.117 0.000 0.950 381 T HN 0.094 nan 8.240 nan 0.000 0.441 382 V N 3.648 123.410 119.914 -0.253 0.000 2.483 382 V HA 0.373 4.494 4.120 0.001 0.000 0.297 382 V C -0.134 175.846 176.094 -0.190 0.000 1.027 382 V CA -0.871 61.321 62.300 -0.180 0.000 0.855 382 V CB 1.887 33.609 31.823 -0.169 0.000 0.995 382 V HN 0.726 nan 8.190 nan 0.000 0.424 383 V N 6.854 126.724 119.914 -0.073 0.000 2.461 383 V HA 0.438 4.558 4.120 0.001 0.000 0.275 383 V C -0.003 176.115 176.094 0.040 0.000 1.047 383 V CA -0.118 62.129 62.300 -0.090 0.000 0.955 383 V CB 1.248 32.964 31.823 -0.179 0.000 0.988 383 V HN 0.621 nan 8.190 nan 0.000 0.471 384 L N 5.266 126.518 121.223 0.047 0.000 2.333 384 L HA 0.701 5.042 4.340 0.001 0.000 0.269 384 L C -0.058 176.948 176.870 0.227 0.000 1.010 384 L CA -0.709 54.203 54.840 0.121 0.000 0.818 384 L CB 2.042 44.145 42.059 0.074 0.000 1.306 384 L HN 0.532 nan 8.230 nan 0.000 0.430 385 R N 0.571 121.176 120.500 0.175 0.000 2.562 385 R HA 0.519 4.859 4.340 0.001 0.000 0.298 385 R C -0.231 176.208 176.300 0.232 0.000 0.961 385 R CA -0.407 55.671 56.100 -0.037 0.000 0.881 385 R CB 1.879 31.896 30.300 -0.472 0.000 1.159 385 R HN 0.848 nan 8.270 nan 0.000 0.450 386 S N 1.551 117.400 115.700 0.247 0.000 2.641 386 S HA 0.403 4.873 4.470 0.001 0.000 0.261 386 S C -0.114 174.424 174.600 -0.103 0.000 1.257 386 S CA -0.698 57.541 58.200 0.065 0.000 0.983 386 S CB 1.293 64.439 63.200 -0.090 0.000 0.990 386 S HN 0.281 nan 8.310 nan 0.000 0.572 387 V N 0.626 120.410 119.914 -0.217 0.000 2.680 387 V HA 0.709 4.829 4.120 0.001 0.000 0.309 387 V C 0.413 176.408 176.094 -0.164 0.000 1.052 387 V CA -0.800 61.392 62.300 -0.181 0.000 0.908 387 V CB 1.424 33.128 31.823 -0.198 0.000 1.001 387 V HN 1.213 nan 8.190 nan 0.000 0.431 388 A N 4.351 127.101 122.820 -0.117 0.000 2.477 388 A HA 0.645 4.965 4.320 0.001 0.000 0.246 388 A C -0.015 177.511 177.584 -0.097 0.000 1.078 388 A CA 0.188 52.169 52.037 -0.094 0.000 0.770 388 A CB -0.326 18.634 19.000 -0.067 0.000 1.011 388 A HN 0.974 nan 8.150 nan 0.000 0.494 389 I N 0.000 120.515 120.570 -0.091 0.000 2.984 389 I HA 0.000 4.170 4.170 0.001 0.000 0.288 389 I CA 0.000 61.250 61.300 -0.083 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