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 3nm3_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFSKEQFDYS LYLVTDSGMI PEGKTLYGQV EAGLQNGVTL VQIREKDADT DATA SEQUENCE KFFIEEALQI KELCHAHNVP LIINDRIDVA MAIGADGIHV GQDDMPIPMI DATA SEQUENCE RKLVGPDMVI GWSVGFPEEV DELSKMGPDM VDYIGVGTLF PTLTKXXXXX DATA SEQUENCE XPMGTAGAIR VLDALERNNA HWCRTVGIGG LHPDNIERVL YQCVSSNGKR DATA SEQUENCE SLDGICVVSD IIASLDAAKS TKILRGLIDK TDYKFVNIGL STKNSLTTTD DATA SEQUENCE EIQSIISNTL KARPLVQHIT NKVHQNFGAN VTLALGSSPI MSEIQSEVND DATA SEQUENCE LAAIPHATLL LNTGSVAPPE MLKAAIRAYN DVKRPIVFDP VGXXATETRL DATA SEQUENCE LLNNKLLTFG QFSCIKGNSS EILGLAELXX XXXXXXXXXX XXSNELLIQA DATA SEQUENCE TKIVAFKYKT VAVCTGEFDF IADGTIEGKY SLSKGTNGTS VEDIPCVAVE DATA SEQUENCE AGPIXXXXXX XXXGCSLGST IACMIGGQPS EGNLFHAVVA GVMLYKAAGK DATA SEQUENCE IASEKCNGSG SFQVELIDAL YRLTRENTPV TWAPKLTHT 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.349 176.600 -0.419 0.000 0.988 2 K CA 0.000 56.151 56.287 -0.227 0.000 0.838 2 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 3 F N 0.518 120.428 119.950 -0.066 0.000 2.572 3 F HA 0.596 5.125 4.527 0.002 0.000 0.342 3 F C 0.547 176.390 175.800 0.072 0.000 1.064 3 F CA -0.791 57.167 58.000 -0.069 0.000 1.008 3 F CB 2.112 40.959 39.000 -0.256 0.000 1.303 3 F HN 0.385 nan 8.300 nan 0.000 0.492 4 S N -0.278 115.606 115.700 0.308 0.000 2.513 4 S HA 0.302 4.773 4.470 0.002 0.000 0.299 4 S C 0.562 175.372 174.600 0.350 0.000 1.087 4 S CA -0.773 57.583 58.200 0.259 0.000 1.012 4 S CB 1.386 64.674 63.200 0.146 0.000 1.044 4 S HN 0.645 nan 8.310 nan 0.000 0.485 5 K N 1.864 122.426 120.400 0.270 0.000 2.207 5 K HA -0.219 4.102 4.320 0.002 0.000 0.208 5 K C 0.803 177.566 176.600 0.272 0.000 1.046 5 K CA 2.108 58.522 56.287 0.211 0.000 0.929 5 K CB -0.104 32.458 32.500 0.104 0.000 0.720 5 K HN 0.577 nan 8.250 nan 0.000 0.463 6 E N 0.164 120.505 120.200 0.235 0.000 2.474 6 E HA -0.026 4.325 4.350 0.002 0.000 0.194 6 E C 1.243 177.949 176.600 0.178 0.000 1.041 6 E CA 0.313 56.832 56.400 0.197 0.000 0.874 6 E CB 0.327 30.113 29.700 0.144 0.000 0.914 6 E HN 0.282 nan 8.360 nan 0.000 0.498 7 Q N -0.506 119.414 119.800 0.201 0.000 2.425 7 Q HA 0.100 4.441 4.340 0.002 0.000 0.204 7 Q C -0.375 175.593 176.000 -0.053 0.000 0.933 7 Q CA -0.065 55.796 55.803 0.097 0.000 0.939 7 Q CB 0.231 29.058 28.738 0.147 0.000 1.044 7 Q HN 0.209 nan 8.270 nan 0.000 0.513 8 F N 1.629 121.468 119.950 -0.185 0.000 2.506 8 F HA 0.011 4.539 4.527 0.002 0.000 0.371 8 F C 0.467 175.953 175.800 -0.524 0.000 1.078 8 F CA -0.244 57.467 58.000 -0.483 0.000 1.195 8 F CB 0.501 39.112 39.000 -0.648 0.000 1.099 8 F HN -0.147 nan 8.300 nan 0.000 0.548 9 D N 3.767 123.911 120.400 -0.428 0.000 2.473 9 D HA 0.133 4.774 4.640 0.002 0.000 0.226 9 D C 0.041 176.162 176.300 -0.298 0.000 1.089 9 D CA -0.306 53.538 54.000 -0.260 0.000 0.883 9 D CB 0.117 40.813 40.800 -0.173 0.000 1.029 9 D HN 0.379 nan 8.370 nan 0.000 0.517 10 Y N 1.501 121.753 120.300 -0.080 0.000 2.578 10 Y HA -0.019 4.532 4.550 0.002 0.000 0.297 10 Y C 2.339 178.223 175.900 -0.026 0.000 1.176 10 Y CA -0.102 57.932 58.100 -0.109 0.000 1.315 10 Y CB -0.058 38.350 38.460 -0.087 0.000 1.031 10 Y HN 0.276 nan 8.280 nan 0.000 0.524 11 S N 0.577 116.329 115.700 0.087 0.000 2.434 11 S HA -0.222 4.249 4.470 0.002 0.000 0.240 11 S C 0.581 175.229 174.600 0.079 0.000 1.052 11 S CA 1.284 59.530 58.200 0.076 0.000 1.198 11 S CB -0.475 62.746 63.200 0.035 0.000 1.124 11 S HN 0.270 nan 8.310 nan 0.000 0.426 12 L N 1.084 122.339 121.223 0.053 0.000 2.345 12 L HA 0.478 4.819 4.340 0.002 0.000 0.274 12 L C -1.491 175.439 176.870 0.101 0.000 0.999 12 L CA -0.691 54.188 54.840 0.064 0.000 0.849 12 L CB 1.034 43.109 42.059 0.026 0.000 1.220 12 L HN 0.266 nan 8.230 nan 0.000 0.422 13 Y N 5.828 126.114 120.300 -0.025 0.000 2.342 13 Y HA 0.562 5.113 4.550 0.002 0.000 0.338 13 Y C -1.393 174.481 175.900 -0.043 0.000 0.965 13 Y CA -1.569 56.511 58.100 -0.033 0.000 1.159 13 Y CB 1.645 40.104 38.460 -0.002 0.000 1.157 13 Y HN 0.620 nan 8.280 nan 0.000 0.486 14 L N 7.397 128.801 121.223 0.301 0.000 2.287 14 L HA 0.619 4.960 4.340 0.002 0.000 0.287 14 L C -1.368 175.530 176.870 0.046 0.000 1.022 14 L CA -0.424 54.465 54.840 0.082 0.000 0.814 14 L CB 1.090 43.169 42.059 0.032 0.000 1.217 14 L HN 0.388 nan 8.230 nan 0.000 0.420 15 V N 3.708 123.572 119.914 -0.083 0.000 2.427 15 V HA 0.492 4.613 4.120 0.002 0.000 0.286 15 V C 0.495 176.560 176.094 -0.049 0.000 1.034 15 V CA -0.357 61.887 62.300 -0.093 0.000 0.893 15 V CB 1.631 33.331 31.823 -0.205 0.000 0.982 15 V HN 0.877 nan 8.190 nan 0.000 0.452 16 T N 0.894 115.438 114.554 -0.016 0.000 2.922 16 T HA 0.590 4.941 4.350 0.002 0.000 0.285 16 T C -0.753 173.936 174.700 -0.018 0.000 1.005 16 T CA -0.547 61.546 62.100 -0.012 0.000 1.061 16 T CB 1.581 70.451 68.868 0.003 0.000 1.007 16 T HN 0.693 nan 8.240 nan 0.000 0.502 17 D N 0.440 120.831 120.400 -0.014 0.000 2.896 17 D HA 0.440 5.081 4.640 0.002 0.000 0.241 17 D C 0.634 176.935 176.300 0.002 0.000 1.188 17 D CA -0.529 53.463 54.000 -0.013 0.000 0.879 17 D CB 2.305 43.097 40.800 -0.013 0.000 1.553 17 D HN 0.451 nan 8.370 nan 0.000 0.515 18 S N 1.707 117.411 115.700 0.007 0.000 2.406 18 S HA 0.168 4.639 4.470 0.002 0.000 0.224 18 S C 1.186 175.799 174.600 0.020 0.000 1.030 18 S CA 0.524 58.745 58.200 0.035 0.000 0.958 18 S CB 0.003 63.247 63.200 0.074 0.000 0.811 18 S HN 0.524 nan 8.310 nan 0.000 0.489 19 G N 0.972 109.774 108.800 0.004 0.000 3.058 19 G HA2 0.563 4.524 3.960 0.002 0.000 0.316 19 G HA3 0.563 4.524 3.960 0.002 0.000 0.316 19 G C -0.174 174.725 174.900 -0.001 0.000 0.951 19 G CA -0.267 44.831 45.100 -0.003 0.000 1.535 19 G HN 0.460 nan 8.290 nan 0.000 0.500 20 M N 1.558 121.160 119.600 0.003 0.000 4.575 20 M HA 0.171 4.652 4.480 0.002 0.000 0.607 20 M C -0.788 175.516 176.300 0.008 0.000 1.983 20 M CA -0.049 55.254 55.300 0.004 0.000 0.684 20 M CB 0.115 32.717 32.600 0.004 0.000 2.037 20 M HN 0.222 nan 8.290 nan 0.000 0.734 21 I N 3.986 124.562 120.570 0.011 0.000 2.471 21 I HA 0.258 4.429 4.170 0.002 0.000 0.286 21 I C -1.898 174.226 176.117 0.012 0.000 1.079 21 I CA -1.598 59.711 61.300 0.015 0.000 1.398 21 I CB 0.424 38.439 38.000 0.024 0.000 1.403 21 I HN 0.062 nan 8.210 nan 0.000 0.530 22 P HA 0.046 nan 4.420 nan 0.000 0.267 22 P C -0.662 176.644 177.300 0.010 0.000 1.200 22 P CA -0.281 62.824 63.100 0.008 0.000 0.772 22 P CB 0.377 32.082 31.700 0.008 0.000 0.855 23 E N 1.075 121.280 120.200 0.007 0.000 2.415 23 E HA 0.271 4.622 4.350 0.002 0.000 0.260 23 E C 0.980 177.585 176.600 0.009 0.000 1.016 23 E CA 0.795 57.199 56.400 0.007 0.000 0.924 23 E CB -0.217 29.485 29.700 0.003 0.000 0.961 23 E HN 0.801 nan 8.360 nan 0.000 0.459 24 G N 3.208 112.015 108.800 0.013 0.000 2.205 24 G HA2 -0.184 3.777 3.960 0.002 0.000 0.180 24 G HA3 -0.184 3.777 3.960 0.002 0.000 0.180 24 G C 0.055 174.967 174.900 0.021 0.000 1.004 24 G CA -0.387 44.722 45.100 0.014 0.000 0.670 24 G HN 0.421 nan 8.290 nan 0.000 0.496 25 K N -0.022 120.393 120.400 0.025 0.000 2.466 25 K HA 0.757 5.078 4.320 0.002 0.000 0.260 25 K C -0.201 176.427 176.600 0.045 0.000 1.011 25 K CA -0.232 56.076 56.287 0.035 0.000 0.871 25 K CB 2.082 34.601 32.500 0.031 0.000 1.404 25 K HN 0.277 nan 8.250 nan 0.000 0.450 26 T N -1.915 112.677 114.554 0.064 0.000 2.907 26 T HA 0.270 4.621 4.350 0.002 0.000 0.290 26 T C 0.666 175.420 174.700 0.091 0.000 1.066 26 T CA -0.872 61.278 62.100 0.084 0.000 1.012 26 T CB 1.065 69.997 68.868 0.107 0.000 1.184 26 T HN 0.348 nan 8.240 nan 0.000 0.522 27 L N 0.466 121.748 121.223 0.100 0.000 1.970 27 L HA 0.015 4.356 4.340 0.002 0.000 0.212 27 L C 2.246 179.169 176.870 0.088 0.000 1.071 27 L CA 1.900 56.788 54.840 0.079 0.000 0.751 27 L CB -1.620 40.488 42.059 0.082 0.000 0.889 27 L HN 0.870 nan 8.230 nan 0.000 0.432 28 Y N 0.260 120.568 120.300 0.013 0.000 2.040 28 Y HA -0.310 4.241 4.550 0.002 0.000 0.275 28 Y C 2.323 178.223 175.900 0.001 0.000 1.171 28 Y CA 2.458 60.562 58.100 0.006 0.000 1.123 28 Y CB -0.871 37.596 38.460 0.012 0.000 0.963 28 Y HN 0.285 nan 8.280 nan 0.000 0.493 29 G N -0.689 108.270 108.800 0.266 0.000 2.462 29 G HA2 -0.245 3.716 3.960 0.002 0.000 0.220 29 G HA3 -0.245 3.716 3.960 0.002 0.000 0.220 29 G C 1.404 176.330 174.900 0.042 0.000 1.121 29 G CA 1.074 46.272 45.100 0.163 0.000 0.758 29 G HN 0.396 nan 8.290 nan 0.000 0.559 30 Q N -0.019 119.791 119.800 0.016 0.000 2.061 30 Q HA 0.063 4.404 4.340 0.002 0.000 0.195 30 Q C 2.966 178.925 176.000 -0.068 0.000 0.967 30 Q CA 0.741 56.533 55.803 -0.017 0.000 0.829 30 Q CB -0.890 27.845 28.738 -0.004 0.000 0.900 30 Q HN 0.359 nan 8.270 nan 0.000 0.450 31 V N 1.940 121.795 119.914 -0.099 0.000 2.688 31 V HA -0.243 3.878 4.120 0.002 0.000 0.256 31 V C 2.238 178.190 176.094 -0.237 0.000 1.084 31 V CA 1.980 64.190 62.300 -0.151 0.000 1.103 31 V CB -0.527 31.202 31.823 -0.156 0.000 0.688 31 V HN 0.419 nan 8.190 nan 0.000 0.480 32 E N 0.525 120.562 120.200 -0.271 0.000 2.051 32 E HA -0.123 4.228 4.350 0.002 0.000 0.189 32 E C 2.274 178.761 176.600 -0.189 0.000 0.979 32 E CA 1.041 57.264 56.400 -0.295 0.000 0.803 32 E CB -0.271 29.284 29.700 -0.242 0.000 0.761 32 E HN 0.516 nan 8.360 nan 0.000 0.451 33 A N 0.634 123.392 122.820 -0.103 0.000 2.024 33 A HA -0.096 4.225 4.320 0.002 0.000 0.220 33 A C 2.284 179.823 177.584 -0.075 0.000 1.164 33 A CA 1.677 53.677 52.037 -0.061 0.000 0.643 33 A CB -0.992 17.990 19.000 -0.029 0.000 0.806 33 A HN 0.454 nan 8.150 nan 0.000 0.451 34 G N -0.483 108.258 108.800 -0.098 0.000 2.408 34 G HA2 -0.034 3.927 3.960 0.002 0.000 0.215 34 G HA3 -0.034 3.927 3.960 0.002 0.000 0.215 34 G C 1.487 176.318 174.900 -0.115 0.000 1.156 34 G CA 0.777 45.824 45.100 -0.088 0.000 0.793 34 G HN 0.427 nan 8.290 nan 0.000 0.535 35 L N -0.031 121.073 121.223 -0.198 0.000 2.141 35 L HA -0.034 4.307 4.340 0.002 0.000 0.209 35 L C 2.843 179.606 176.870 -0.178 0.000 1.094 35 L CA 0.747 55.430 54.840 -0.262 0.000 0.763 35 L CB -0.252 41.479 42.059 -0.546 0.000 0.908 35 L HN 0.264 nan 8.230 nan 0.000 0.437 36 Q N -0.040 119.678 119.800 -0.138 0.000 2.482 36 Q HA -0.020 4.321 4.340 0.002 0.000 0.209 36 Q C 0.513 176.514 176.000 0.001 0.000 0.961 36 Q CA 0.539 56.335 55.803 -0.011 0.000 0.945 36 Q CB 0.142 28.887 28.738 0.011 0.000 1.012 36 Q HN 0.598 nan 8.270 nan 0.000 0.515 37 N N -1.449 117.238 118.700 -0.022 0.000 2.142 37 N HA 0.167 4.908 4.740 0.002 0.000 0.233 37 N C 0.283 175.785 175.510 -0.014 0.000 1.335 37 N CA 0.566 53.609 53.050 -0.011 0.000 0.837 37 N CB 2.093 40.572 38.487 -0.012 0.000 1.238 37 N HN 0.203 nan 8.380 nan 0.000 0.501 38 G N 0.941 109.727 108.800 -0.022 0.000 1.732 38 G HA2 -0.011 3.950 3.960 0.002 0.000 0.054 38 G HA3 -0.011 3.950 3.960 0.002 0.000 0.054 38 G C 0.370 175.246 174.900 -0.040 0.000 0.951 38 G CA -0.001 45.086 45.100 -0.023 0.000 1.146 38 G HN 0.514 nan 8.290 nan 0.000 0.353 39 V N 1.408 121.301 119.914 -0.035 0.000 5.529 39 V HA -0.007 4.114 4.120 0.002 0.000 0.168 39 V C 1.887 177.944 176.094 -0.063 0.000 0.728 39 V CA 3.206 65.484 62.300 -0.036 0.000 0.548 39 V CB -1.915 29.877 31.823 -0.051 0.000 0.171 39 V HN 2.344 nan 8.190 nan 0.000 0.394 40 T N -0.500 114.013 114.554 -0.068 0.000 3.227 40 T HA 0.472 4.823 4.350 0.002 0.000 0.257 40 T C 0.224 174.794 174.700 -0.217 0.000 1.162 40 T CA 0.985 63.012 62.100 -0.121 0.000 1.051 40 T CB 0.190 68.997 68.868 -0.102 0.000 0.953 40 T HN 1.957 nan 8.240 nan 0.000 0.535 41 L N -0.063 121.041 121.223 -0.198 0.000 2.643 41 L HA 0.659 5.000 4.340 0.002 0.000 0.256 41 L C -1.877 174.919 176.870 -0.122 0.000 0.931 41 L CA -0.847 53.807 54.840 -0.311 0.000 0.895 41 L CB 2.209 43.913 42.059 -0.591 0.000 1.430 41 L HN -0.060 nan 8.230 nan 0.000 0.419 42 V N 3.906 123.774 119.914 -0.078 0.000 2.638 42 V HA 0.603 4.724 4.120 0.002 0.000 0.306 42 V C -0.827 175.373 176.094 0.177 0.000 1.052 42 V CA -0.442 61.907 62.300 0.081 0.000 0.885 42 V CB 1.842 33.671 31.823 0.009 0.000 0.999 42 V HN 0.851 nan 8.190 nan 0.000 0.424 43 Q N 4.398 124.361 119.800 0.272 0.000 2.333 43 Q HA 0.637 4.978 4.340 0.002 0.000 0.267 43 Q C -1.456 174.629 176.000 0.142 0.000 1.012 43 Q CA -0.646 55.305 55.803 0.246 0.000 0.824 43 Q CB 1.994 30.908 28.738 0.293 0.000 1.290 43 Q HN 0.739 nan 8.270 nan 0.000 0.449 44 I N 3.593 124.260 120.570 0.161 0.000 2.365 44 I HA 0.368 4.539 4.170 0.002 0.000 0.291 44 I C 0.002 176.218 176.117 0.165 0.000 1.004 44 I CA -0.332 61.060 61.300 0.153 0.000 1.311 44 I CB 1.164 39.304 38.000 0.234 0.000 1.401 44 I HN 0.536 nan 8.210 nan 0.000 0.491 45 R N 5.715 126.249 120.500 0.057 0.000 2.467 45 R HA 0.315 4.656 4.340 0.002 0.000 0.299 45 R C -1.359 174.877 176.300 -0.108 0.000 1.120 45 R CA -0.426 55.688 56.100 0.024 0.000 0.940 45 R CB 0.891 31.197 30.300 0.010 0.000 1.161 45 R HN 0.500 nan 8.270 nan 0.000 0.506 46 E N 4.169 124.215 120.200 -0.256 0.000 2.279 46 E HA 0.177 4.528 4.350 0.002 0.000 0.252 46 E C -0.569 175.920 176.600 -0.185 0.000 0.894 46 E CA -0.489 55.676 56.400 -0.390 0.000 0.785 46 E CB 1.959 31.087 29.700 -0.953 0.000 1.237 46 E HN 0.565 nan 8.360 nan 0.000 0.418 47 K N 0.773 121.134 120.400 -0.065 0.000 2.358 47 K HA 0.153 4.474 4.320 0.002 0.000 0.200 47 K C 0.014 176.620 176.600 0.011 0.000 1.030 47 K CA 0.066 56.359 56.287 0.010 0.000 1.097 47 K CB 0.947 33.462 32.500 0.024 0.000 0.862 47 K HN 0.102 nan 8.250 nan 0.000 0.534 48 D N 0.056 120.446 120.400 -0.016 0.000 2.510 48 D HA 0.130 4.771 4.640 0.002 0.000 0.234 48 D C -0.249 176.051 176.300 -0.001 0.000 1.178 48 D CA 0.048 54.046 54.000 -0.004 0.000 0.816 48 D CB 0.921 41.713 40.800 -0.014 0.000 1.143 48 D HN 0.112 nan 8.370 nan 0.000 0.526 49 A N 0.564 123.381 122.820 -0.005 0.000 2.302 49 A HA 0.343 4.664 4.320 0.002 0.000 0.285 49 A C -0.088 177.575 177.584 0.131 0.000 1.105 49 A CA -0.369 51.698 52.037 0.050 0.000 0.816 49 A CB 0.547 19.618 19.000 0.119 0.000 1.067 49 A HN -0.175 nan 8.150 nan 0.000 0.489 50 D N 1.413 121.901 120.400 0.147 0.000 2.520 50 D HA 0.072 4.713 4.640 0.002 0.000 0.243 50 D C 1.490 177.948 176.300 0.262 0.000 1.160 50 D CA 1.250 55.353 54.000 0.171 0.000 0.877 50 D CB 0.803 41.689 40.800 0.144 0.000 1.150 50 D HN 0.627 nan 8.370 nan 0.000 0.494 51 T N 0.415 115.104 114.554 0.225 0.000 3.541 51 T HA -0.085 4.266 4.350 0.002 0.000 0.255 51 T C 1.079 175.894 174.700 0.192 0.000 1.158 51 T CA 0.730 62.984 62.100 0.256 0.000 1.000 51 T CB -0.037 68.934 68.868 0.172 0.000 1.008 51 T HN 0.403 nan 8.240 nan 0.000 0.568 52 K N -0.784 119.741 120.400 0.208 0.000 2.362 52 K HA 0.200 4.521 4.320 0.002 0.000 0.203 52 K C 1.569 178.287 176.600 0.195 0.000 1.198 52 K CA -0.100 56.282 56.287 0.159 0.000 0.908 52 K CB -0.249 32.327 32.500 0.126 0.000 1.236 52 K HN 0.251 nan 8.250 nan 0.000 0.487 53 F N 1.433 121.449 119.950 0.110 0.000 2.307 53 F HA -0.143 4.385 4.527 0.002 0.000 0.301 53 F C 1.578 177.480 175.800 0.170 0.000 1.076 53 F CA 0.953 59.014 58.000 0.102 0.000 1.383 53 F CB -0.089 38.948 39.000 0.061 0.000 1.055 53 F HN 0.094 nan 8.300 nan 0.000 0.526 54 F N 1.347 121.283 119.950 -0.024 0.000 2.060 54 F HA -0.143 4.386 4.527 0.002 0.000 0.295 54 F C 2.136 177.845 175.800 -0.151 0.000 1.120 54 F CA 1.592 59.529 58.000 -0.105 0.000 1.205 54 F CB -1.014 38.005 39.000 0.031 0.000 0.986 54 F HN -0.042 nan 8.300 nan 0.000 0.470 55 I N -0.061 120.579 120.570 0.115 0.000 2.454 55 I HA -0.265 3.906 4.170 0.002 0.000 0.254 55 I C 1.999 178.101 176.117 -0.025 0.000 1.156 55 I CA 1.343 62.631 61.300 -0.021 0.000 1.433 55 I CB -0.533 37.447 38.000 -0.034 0.000 1.082 55 I HN 0.258 nan 8.210 nan 0.000 0.432 56 E N 0.715 120.887 120.200 -0.046 0.000 2.051 56 E HA -0.211 4.140 4.350 0.002 0.000 0.189 56 E C 2.060 178.590 176.600 -0.117 0.000 0.979 56 E CA 0.745 57.104 56.400 -0.068 0.000 0.803 56 E CB -0.066 29.605 29.700 -0.048 0.000 0.761 56 E HN 0.415 nan 8.360 nan 0.000 0.451 57 E N 0.614 120.656 120.200 -0.265 0.000 2.204 57 E HA -0.164 4.187 4.350 0.002 0.000 0.195 57 E C 1.802 178.359 176.600 -0.070 0.000 0.990 57 E CA 0.866 57.105 56.400 -0.268 0.000 0.821 57 E CB 0.044 29.389 29.700 -0.591 0.000 0.750 57 E HN 0.227 nan 8.360 nan 0.000 0.477 58 A N 0.515 123.331 122.820 -0.006 0.000 1.935 58 A HA 0.024 4.345 4.320 0.002 0.000 0.214 58 A C 2.038 179.620 177.584 -0.004 0.000 1.178 58 A CA 0.354 52.413 52.037 0.037 0.000 0.640 58 A CB -0.248 18.790 19.000 0.062 0.000 0.825 58 A HN 0.267 nan 8.150 nan 0.000 0.447 59 L N -0.604 120.608 121.223 -0.019 0.000 2.313 59 L HA -0.099 4.242 4.340 0.002 0.000 0.214 59 L C 2.686 179.554 176.870 -0.004 0.000 1.119 59 L CA 1.144 55.969 54.840 -0.026 0.000 0.809 59 L CB -0.186 41.858 42.059 -0.025 0.000 0.933 59 L HN 0.573 nan 8.230 nan 0.000 0.449 60 Q N 0.319 120.130 119.800 0.017 0.000 2.269 60 Q HA -0.081 4.260 4.340 0.002 0.000 0.201 60 Q C 2.166 178.250 176.000 0.141 0.000 0.946 60 Q CA 0.972 56.816 55.803 0.070 0.000 0.877 60 Q CB 0.351 29.122 28.738 0.056 0.000 0.963 60 Q HN 0.541 nan 8.270 nan 0.000 0.472 61 I N 0.370 120.989 120.570 0.081 0.000 3.030 61 I HA -0.122 4.049 4.170 0.002 0.000 0.270 61 I C 2.304 178.417 176.117 -0.006 0.000 1.211 61 I CA 0.340 61.666 61.300 0.043 0.000 1.479 61 I CB 0.043 38.055 38.000 0.019 0.000 1.105 61 I HN 0.137 nan 8.210 nan 0.000 0.447 62 K N 1.389 121.769 120.400 -0.033 0.000 2.057 62 K HA -0.201 4.120 4.320 0.002 0.000 0.206 62 K C 1.820 178.350 176.600 -0.117 0.000 1.050 62 K CA 1.477 57.686 56.287 -0.130 0.000 0.935 62 K CB 0.051 32.419 32.500 -0.221 0.000 0.715 62 K HN 0.245 nan 8.250 nan 0.000 0.439 63 E N 0.822 121.003 120.200 -0.033 0.000 2.070 63 E HA -0.238 4.113 4.350 0.002 0.000 0.197 63 E C 2.068 178.729 176.600 0.102 0.000 1.004 63 E CA 1.333 57.758 56.400 0.042 0.000 0.805 63 E CB -0.128 29.616 29.700 0.074 0.000 0.744 63 E HN 0.331 nan 8.360 nan 0.000 0.451 64 L N 0.374 121.655 121.223 0.097 0.000 2.083 64 L HA -0.235 4.106 4.340 0.002 0.000 0.209 64 L C 2.307 179.245 176.870 0.114 0.000 1.083 64 L CA 1.146 56.029 54.840 0.072 0.000 0.752 64 L CB -0.136 41.813 42.059 -0.183 0.000 0.899 64 L HN 0.373 nan 8.230 nan 0.000 0.433 65 C N -1.186 118.159 119.300 0.074 0.000 2.508 65 C HA -0.124 4.337 4.460 0.002 0.000 0.280 65 C C 2.543 177.689 174.990 0.260 0.000 1.262 65 C CA 0.240 59.328 59.018 0.117 0.000 1.706 65 C CB -1.198 26.588 27.740 0.077 0.000 2.078 65 C HN 0.557 nan 8.230 nan 0.000 0.480 66 H N 1.317 120.448 119.070 0.101 0.000 2.431 66 H HA -0.118 4.439 4.556 0.002 0.000 0.297 66 H C 2.288 177.669 175.328 0.088 0.000 1.115 66 H CA 1.843 57.965 56.048 0.122 0.000 1.277 66 H CB -0.773 29.042 29.762 0.089 0.000 1.372 66 H HN 0.507 nan 8.280 nan 0.000 0.516 67 A N 0.180 123.127 122.820 0.213 0.000 1.883 67 A HA -0.206 4.115 4.320 0.002 0.000 0.217 67 A C 1.514 179.099 177.584 0.002 0.000 1.186 67 A CA 1.859 53.952 52.037 0.092 0.000 0.624 67 A CB -0.568 18.489 19.000 0.096 0.000 0.822 67 A HN 0.519 nan 8.150 nan 0.000 0.444 68 H N -1.597 117.496 119.070 0.039 0.000 2.536 68 H HA 0.174 4.731 4.556 0.002 0.000 0.276 68 H C 0.612 175.950 175.328 0.017 0.000 1.019 68 H CA 0.437 56.492 56.048 0.012 0.000 1.159 68 H CB -0.159 29.596 29.762 -0.012 0.000 1.373 68 H HN 0.639 nan 8.280 nan 0.000 0.584 69 N N -0.138 118.644 118.700 0.137 0.000 2.754 69 N HA -0.185 4.556 4.740 0.002 0.000 0.248 69 N C -0.961 174.640 175.510 0.152 0.000 1.093 69 N CA 0.743 53.884 53.050 0.152 0.000 0.699 69 N CB -1.106 37.427 38.487 0.076 0.000 1.016 69 N HN 0.256 nan 8.380 nan 0.000 0.552 70 V N -0.876 119.071 119.914 0.056 0.000 2.604 70 V HA 0.845 4.966 4.120 0.002 0.000 0.305 70 V C -2.294 173.604 176.094 -0.327 0.000 1.043 70 V CA -1.803 60.354 62.300 -0.239 0.000 0.888 70 V CB 1.933 33.652 31.823 -0.174 0.000 0.995 70 V HN 0.019 nan 8.190 nan 0.000 0.429 71 P HA 0.319 nan 4.420 nan 0.000 0.271 71 P C -1.280 175.928 177.300 -0.154 0.000 1.244 71 P CA -0.246 62.474 63.100 -0.632 0.000 0.793 71 P CB 0.456 31.456 31.700 -1.167 0.000 0.984 72 L N 1.249 122.498 121.223 0.042 0.000 2.376 72 L HA 0.520 4.861 4.340 0.002 0.000 0.275 72 L C -1.168 175.786 176.870 0.140 0.000 0.987 72 L CA -0.271 54.616 54.840 0.079 0.000 0.828 72 L CB 0.800 42.899 42.059 0.068 0.000 1.249 72 L HN 0.214 nan 8.230 nan 0.000 0.409 73 I N 5.412 126.082 120.570 0.167 0.000 2.493 73 I HA 0.474 4.645 4.170 0.002 0.000 0.298 73 I C -0.613 175.640 176.117 0.226 0.000 0.998 73 I CA -0.600 60.839 61.300 0.231 0.000 1.137 73 I CB 2.020 40.210 38.000 0.317 0.000 1.310 73 I HN 0.492 nan 8.210 nan 0.000 0.445 74 I N 5.523 126.222 120.570 0.215 0.000 2.433 74 I HA 0.309 4.480 4.170 0.002 0.000 0.292 74 I C -0.407 175.854 176.117 0.241 0.000 1.001 74 I CA -0.450 60.972 61.300 0.204 0.000 1.119 74 I CB 1.632 39.691 38.000 0.098 0.000 1.289 74 I HN 0.574 nan 8.210 nan 0.000 0.438 75 N N 5.653 124.522 118.700 0.282 0.000 2.448 75 N HA 0.271 5.012 4.740 0.002 0.000 0.279 75 N C -1.536 174.149 175.510 0.292 0.000 1.025 75 N CA -0.488 52.730 53.050 0.280 0.000 0.898 75 N CB 1.780 40.435 38.487 0.280 0.000 1.303 75 N HN 0.644 nan 8.380 nan 0.000 0.495 76 D N 1.955 122.503 120.400 0.247 0.000 2.837 76 D HA 0.173 4.814 4.640 0.002 0.000 0.340 76 D C -0.465 175.914 176.300 0.131 0.000 1.451 76 D CA -0.315 53.795 54.000 0.183 0.000 0.798 76 D CB 0.064 40.962 40.800 0.162 0.000 1.169 76 D HN 0.324 nan 8.370 nan 0.000 0.449 77 R N 0.856 121.425 120.500 0.114 0.000 2.391 77 R HA 0.293 4.634 4.340 0.002 0.000 0.310 77 R C 0.484 176.775 176.300 -0.015 0.000 1.174 77 R CA -0.559 55.562 56.100 0.036 0.000 1.118 77 R CB 0.535 30.825 30.300 -0.017 0.000 1.134 77 R HN 0.066 nan 8.270 nan 0.000 0.524 78 I N 2.180 122.758 120.570 0.013 0.000 2.236 78 I HA -0.371 3.800 4.170 0.002 0.000 0.249 78 I C 1.986 178.090 176.117 -0.021 0.000 1.102 78 I CA 1.724 63.026 61.300 0.004 0.000 1.365 78 I CB -0.228 37.779 38.000 0.012 0.000 1.051 78 I HN 0.562 nan 8.210 nan 0.000 0.420 79 D N -0.192 120.190 120.400 -0.030 0.000 2.178 79 D HA -0.119 4.522 4.640 0.002 0.000 0.202 79 D C 2.049 178.302 176.300 -0.078 0.000 0.974 79 D CA 0.997 54.973 54.000 -0.040 0.000 0.841 79 D CB -0.926 39.859 40.800 -0.025 0.000 0.953 79 D HN 0.265 nan 8.370 nan 0.000 0.478 80 V N 0.574 120.403 119.914 -0.143 0.000 2.871 80 V HA 0.008 4.129 4.120 0.002 0.000 0.256 80 V C 2.565 178.559 176.094 -0.166 0.000 1.082 80 V CA 1.226 63.387 62.300 -0.233 0.000 1.105 80 V CB -0.396 31.105 31.823 -0.536 0.000 0.713 80 V HN 0.369 nan 8.190 nan 0.000 0.473 81 A N -0.219 122.539 122.820 -0.102 0.000 1.855 81 A HA -0.126 4.195 4.320 0.002 0.000 0.213 81 A C 2.211 179.784 177.584 -0.018 0.000 1.195 81 A CA 1.637 53.649 52.037 -0.042 0.000 0.610 81 A CB -0.402 18.600 19.000 0.003 0.000 0.837 81 A HN 0.418 nan 8.150 nan 0.000 0.444 82 M N -0.192 119.399 119.600 -0.016 0.000 2.108 82 M HA -0.192 4.289 4.480 0.002 0.000 0.261 82 M C 2.483 178.775 176.300 -0.013 0.000 1.066 82 M CA 1.553 56.850 55.300 -0.005 0.000 1.107 82 M CB -0.452 32.145 32.600 -0.006 0.000 1.356 82 M HN 0.495 nan 8.290 nan 0.000 0.406 83 A N 0.871 123.672 122.820 -0.031 0.000 1.902 83 A HA -0.114 4.207 4.320 0.002 0.000 0.217 83 A C 1.892 179.458 177.584 -0.030 0.000 1.181 83 A CA 1.609 53.627 52.037 -0.033 0.000 0.623 83 A CB -0.882 18.089 19.000 -0.048 0.000 0.818 83 A HN 0.706 nan 8.150 nan 0.000 0.443 84 I N -4.120 116.425 120.570 -0.041 0.000 3.861 84 I HA 0.497 4.668 4.170 0.002 0.000 0.329 84 I C 0.958 177.066 176.117 -0.014 0.000 1.321 84 I CA 0.272 61.551 61.300 -0.035 0.000 1.126 84 I CB -0.385 37.582 38.000 -0.054 0.000 1.018 84 I HN 0.302 nan 8.210 nan 0.000 0.407 85 G N 2.098 110.900 108.800 0.005 0.000 2.359 85 G HA2 -0.129 3.832 3.960 0.002 0.000 0.298 85 G HA3 -0.129 3.832 3.960 0.002 0.000 0.298 85 G C 0.289 175.227 174.900 0.063 0.000 1.030 85 G CA 0.187 45.308 45.100 0.036 0.000 1.149 85 G HN 0.938 nan 8.290 nan 0.000 0.512 86 A N -0.310 122.548 122.820 0.063 0.000 2.249 86 A HA 0.703 5.024 4.320 0.002 0.000 0.281 86 A C 1.195 178.880 177.584 0.168 0.000 1.127 86 A CA 0.354 52.450 52.037 0.097 0.000 0.833 86 A CB 0.567 19.612 19.000 0.074 0.000 1.140 86 A HN 0.290 nan 8.150 nan 0.000 0.502 87 D N -0.797 119.737 120.400 0.224 0.000 2.355 87 D HA 0.290 4.931 4.640 0.002 0.000 0.206 87 D C 0.699 177.183 176.300 0.306 0.000 1.010 87 D CA 1.458 55.645 54.000 0.312 0.000 0.875 87 D CB 0.639 41.648 40.800 0.349 0.000 0.966 87 D HN 0.722 nan 8.370 nan 0.000 0.512 88 G N 0.801 109.742 108.800 0.236 0.000 2.523 88 G HA2 0.506 4.467 3.960 0.002 0.000 0.291 88 G HA3 0.506 4.467 3.960 0.002 0.000 0.291 88 G C -1.703 173.316 174.900 0.198 0.000 1.450 88 G CA -0.805 44.415 45.100 0.200 0.000 0.790 88 G HN 0.078 nan 8.290 nan 0.000 0.496 89 I N -1.377 119.308 120.570 0.191 0.000 2.512 89 I HA 0.629 4.800 4.170 0.002 0.000 0.287 89 I C -1.304 174.953 176.117 0.234 0.000 1.069 89 I CA -0.977 60.439 61.300 0.193 0.000 1.056 89 I CB 2.208 40.276 38.000 0.114 0.000 1.229 89 I HN 0.607 nan 8.210 nan 0.000 0.429 90 H N 6.238 125.432 119.070 0.207 0.000 2.652 90 H HA 0.652 5.209 4.556 0.002 0.000 0.298 90 H C -0.872 174.539 175.328 0.140 0.000 1.076 90 H CA -0.227 55.936 56.048 0.192 0.000 1.360 90 H CB 1.391 31.323 29.762 0.282 0.000 1.421 90 H HN 0.670 nan 8.280 nan 0.000 0.464 91 V N 3.664 123.472 119.914 -0.177 0.000 2.960 91 V HA 0.899 5.020 4.120 0.002 0.000 0.315 91 V C 0.159 176.189 176.094 -0.105 0.000 1.087 91 V CA -0.024 62.258 62.300 -0.031 0.000 0.982 91 V CB 1.736 33.601 31.823 0.069 0.000 1.039 91 V HN 0.871 nan 8.190 nan 0.000 0.437 92 G N 1.379 110.174 108.800 -0.008 0.000 2.642 92 G HA2 0.440 4.401 3.960 0.002 0.000 0.291 92 G HA3 0.440 4.401 3.960 0.002 0.000 0.291 92 G C -0.058 174.799 174.900 -0.072 0.000 1.345 92 G CA -0.038 45.014 45.100 -0.080 0.000 1.043 92 G HN 0.852 nan 8.290 nan 0.000 0.528 93 Q N -1.051 118.643 119.800 -0.176 0.000 2.137 93 Q HA -0.003 4.338 4.340 0.002 0.000 0.198 93 Q C 1.238 177.239 176.000 0.002 0.000 0.960 93 Q CA 1.420 57.125 55.803 -0.163 0.000 0.847 93 Q CB 0.204 28.796 28.738 -0.242 0.000 0.915 93 Q HN 0.517 nan 8.270 nan 0.000 0.448 94 D N 0.515 120.916 120.400 0.002 0.000 2.325 94 D HA 0.047 4.688 4.640 0.002 0.000 0.225 94 D C -0.339 175.990 176.300 0.048 0.000 1.096 94 D CA 0.216 54.233 54.000 0.027 0.000 0.844 94 D CB 0.176 40.986 40.800 0.017 0.000 0.925 94 D HN 0.297 nan 8.370 nan 0.000 0.513 95 D N 0.065 120.505 120.400 0.066 0.000 2.567 95 D HA 0.158 4.799 4.640 0.002 0.000 0.275 95 D C 0.505 176.859 176.300 0.089 0.000 1.195 95 D CA -0.691 53.354 54.000 0.076 0.000 1.087 95 D CB 1.110 41.959 40.800 0.081 0.000 1.165 95 D HN -0.062 nan 8.370 nan 0.000 0.609 96 M N 1.264 120.909 119.600 0.075 0.000 2.248 96 M HA 0.137 4.618 4.480 0.002 0.000 0.345 96 M C -2.385 173.953 176.300 0.063 0.000 1.243 96 M CA -0.561 54.773 55.300 0.057 0.000 1.090 96 M CB 0.772 33.393 32.600 0.036 0.000 1.683 96 M HN -0.088 nan 8.290 nan 0.000 0.450 97 P HA 0.014 nan 4.420 nan 0.000 0.271 97 P C 0.467 177.729 177.300 -0.064 0.000 1.216 97 P CA -0.376 62.735 63.100 0.018 0.000 0.776 97 P CB 0.367 32.073 31.700 0.010 0.000 0.881 98 I N 4.346 124.809 120.570 -0.178 0.000 2.179 98 I HA -0.129 4.042 4.170 0.002 0.000 0.242 98 I C -0.683 175.330 176.117 -0.173 0.000 1.088 98 I CA 1.762 62.910 61.300 -0.252 0.000 1.357 98 I CB -2.961 34.747 38.000 -0.486 0.000 1.051 98 I HN 0.334 nan 8.210 nan 0.000 0.409 99 P HA -0.209 nan 4.420 nan 0.000 0.217 99 P C 2.085 179.336 177.300 -0.080 0.000 1.158 99 P CA 1.951 64.985 63.100 -0.111 0.000 0.887 99 P CB -0.165 31.482 31.700 -0.088 0.000 0.792 100 M N -1.971 117.591 119.600 -0.063 0.000 2.254 100 M HA -0.055 4.426 4.480 0.002 0.000 0.265 100 M C 2.306 178.582 176.300 -0.040 0.000 1.066 100 M CA 1.388 56.663 55.300 -0.042 0.000 1.123 100 M CB -0.634 31.951 32.600 -0.025 0.000 1.388 100 M HN -0.141 nan 8.290 nan 0.000 0.425 101 I N -0.277 120.263 120.570 -0.050 0.000 2.179 101 I HA -0.278 3.893 4.170 0.002 0.000 0.242 101 I C 2.700 178.790 176.117 -0.045 0.000 1.088 101 I CA 1.099 62.374 61.300 -0.042 0.000 1.357 101 I CB -0.462 37.507 38.000 -0.052 0.000 1.051 101 I HN 0.235 nan 8.210 nan 0.000 0.409 102 R N 1.721 122.181 120.500 -0.066 0.000 2.073 102 R HA -0.171 4.170 4.340 0.002 0.000 0.234 102 R C 2.174 178.445 176.300 -0.049 0.000 1.134 102 R CA 1.646 57.707 56.100 -0.065 0.000 0.952 102 R CB -0.541 29.704 30.300 -0.091 0.000 0.850 102 R HN 0.195 nan 8.270 nan 0.000 0.433 103 K N -0.008 120.364 120.400 -0.047 0.000 2.152 103 K HA -0.123 4.198 4.320 0.002 0.000 0.206 103 K C 1.732 178.317 176.600 -0.026 0.000 1.048 103 K CA 1.554 57.819 56.287 -0.037 0.000 0.933 103 K CB -0.045 32.434 32.500 -0.035 0.000 0.721 103 K HN 0.250 nan 8.250 nan 0.000 0.447 104 L N -0.038 121.172 121.223 -0.023 0.000 2.145 104 L HA -0.050 4.291 4.340 0.002 0.000 0.201 104 L C 2.285 179.149 176.870 -0.010 0.000 1.075 104 L CA 0.415 55.246 54.840 -0.014 0.000 0.773 104 L CB -0.421 41.631 42.059 -0.011 0.000 0.936 104 L HN -0.005 nan 8.230 nan 0.000 0.451 105 V N -2.108 117.800 119.914 -0.011 0.000 3.129 105 V HA 0.368 4.489 4.120 0.002 0.000 0.259 105 V C 1.065 177.158 176.094 -0.002 0.000 1.116 105 V CA 0.068 62.367 62.300 -0.001 0.000 1.127 105 V CB -1.448 30.378 31.823 0.005 0.000 0.742 105 V HN 0.467 nan 8.190 nan 0.000 0.474 106 G N 1.207 109.999 108.800 -0.013 0.000 2.978 106 G HA2 -0.134 3.827 3.960 0.002 0.000 0.686 106 G HA3 -0.134 3.827 3.960 0.002 0.000 0.686 106 G C -2.107 172.784 174.900 -0.014 0.000 1.288 106 G CA -0.397 44.693 45.100 -0.015 0.000 1.026 106 G HN 0.542 nan 8.290 nan 0.000 0.587 107 P HA 0.354 nan 4.420 nan 0.000 0.269 107 P C 1.049 178.348 177.300 -0.003 0.000 1.205 107 P CA 2.137 65.221 63.100 -0.027 0.000 0.780 107 P CB 0.215 31.891 31.700 -0.040 0.000 0.858 108 D N -1.727 118.678 120.400 0.007 0.000 2.380 108 D HA -0.143 4.498 4.640 0.002 0.000 0.169 108 D C 0.150 176.490 176.300 0.066 0.000 0.875 108 D CA 0.667 54.690 54.000 0.039 0.000 0.970 108 D CB -1.755 39.069 40.800 0.041 0.000 1.046 108 D HN 0.537 nan 8.370 nan 0.000 0.493 109 M N 1.317 120.945 119.600 0.047 0.000 2.472 109 M HA 0.611 5.092 4.480 0.002 0.000 0.331 109 M C -0.153 176.159 176.300 0.020 0.000 1.170 109 M CA -0.589 54.750 55.300 0.064 0.000 1.009 109 M CB 2.087 34.726 32.600 0.066 0.000 1.672 109 M HN 0.203 nan 8.290 nan 0.000 0.453 110 V N 5.050 124.959 119.914 -0.008 0.000 2.881 110 V HA 0.309 4.430 4.120 0.002 0.000 0.303 110 V C -0.028 176.087 176.094 0.035 0.000 1.070 110 V CA -0.088 62.173 62.300 -0.065 0.000 1.074 110 V CB 1.175 32.789 31.823 -0.347 0.000 1.012 110 V HN 0.719 nan 8.190 nan 0.000 0.482 111 I N 2.407 122.996 120.570 0.031 0.000 2.512 111 I HA 0.494 4.665 4.170 0.002 0.000 0.287 111 I C 0.328 176.330 176.117 -0.191 0.000 1.069 111 I CA -0.278 61.005 61.300 -0.029 0.000 1.056 111 I CB 1.942 39.893 38.000 -0.082 0.000 1.229 111 I HN 0.744 nan 8.210 nan 0.000 0.429 112 G N 5.454 114.089 108.800 -0.274 0.000 2.415 112 G HA2 0.371 4.332 3.960 0.002 0.000 0.317 112 G HA3 0.371 4.332 3.960 0.002 0.000 0.317 112 G C -1.856 172.708 174.900 -0.559 0.000 1.152 112 G CA -0.233 44.359 45.100 -0.846 0.000 0.956 112 G HN 0.486 nan 8.290 nan 0.000 0.458 113 W N 3.118 124.037 121.300 -0.634 0.000 2.376 113 W HA 0.550 5.211 4.660 0.002 0.000 0.312 113 W C 0.184 176.513 176.519 -0.316 0.000 1.060 113 W CA -1.150 55.942 57.345 -0.422 0.000 1.221 113 W CB 1.666 30.980 29.460 -0.244 0.000 1.281 113 W HN 0.366 nan 8.180 nan 0.000 0.456 114 S N 3.452 118.908 115.700 -0.406 0.000 2.498 114 S HA 0.360 4.831 4.470 0.002 0.000 0.281 114 S C -0.509 173.840 174.600 -0.418 0.000 1.265 114 S CA -0.281 57.760 58.200 -0.265 0.000 1.071 114 S CB 0.263 63.372 63.200 -0.151 0.000 0.894 114 S HN 0.232 nan 8.310 nan 0.000 0.491 115 V N 3.013 122.769 119.914 -0.262 0.000 2.569 115 V HA 0.560 4.681 4.120 0.002 0.000 0.301 115 V C 0.856 176.814 176.094 -0.228 0.000 1.044 115 V CA -0.588 61.546 62.300 -0.275 0.000 0.874 115 V CB 1.680 33.398 31.823 -0.176 0.000 1.002 115 V HN 0.945 nan 8.190 nan 0.000 0.424 116 G N 3.246 111.883 108.800 -0.272 0.000 2.759 116 G HA2 0.289 4.250 3.960 0.002 0.000 0.208 116 G HA3 0.289 4.250 3.960 0.002 0.000 0.208 116 G C -0.103 174.369 174.900 -0.715 0.000 1.076 116 G CA 0.229 45.019 45.100 -0.517 0.000 0.789 116 G HN 0.431 nan 8.290 nan 0.000 0.546 117 F N -0.266 119.617 119.950 -0.111 0.000 2.540 117 F HA 0.441 4.968 4.527 0.002 0.000 0.317 117 F C -1.714 174.045 175.800 -0.068 0.000 1.104 117 F CA -2.415 55.536 58.000 -0.082 0.000 0.913 117 F CB 2.341 41.295 39.000 -0.076 0.000 1.170 117 F HN -0.209 nan 8.300 nan 0.000 0.450 118 P HA -0.219 nan 4.420 nan 0.000 0.218 118 P C 1.060 178.403 177.300 0.072 0.000 1.154 118 P CA 1.655 64.792 63.100 0.061 0.000 0.872 118 P CB 0.270 31.999 31.700 0.049 0.000 0.790 119 E N -0.333 119.920 120.200 0.089 0.000 2.219 119 E HA -0.208 4.143 4.350 0.002 0.000 0.198 119 E C 1.658 178.306 176.600 0.081 0.000 0.998 119 E CA 1.228 57.664 56.400 0.061 0.000 0.818 119 E CB -0.720 28.993 29.700 0.022 0.000 0.741 119 E HN 0.522 nan 8.360 nan 0.000 0.477 120 E N -0.538 119.718 120.200 0.092 0.000 2.442 120 E HA 0.005 4.356 4.350 0.002 0.000 0.195 120 E C 1.543 178.270 176.600 0.212 0.000 1.030 120 E CA 0.249 56.717 56.400 0.113 0.000 0.869 120 E CB 0.416 30.078 29.700 -0.063 0.000 0.857 120 E HN 0.086 nan 8.360 nan 0.000 0.505 121 V N 1.705 121.694 119.914 0.125 0.000 2.788 121 V HA -0.153 3.968 4.120 0.002 0.000 0.251 121 V C 1.510 177.659 176.094 0.091 0.000 1.068 121 V CA 1.376 63.738 62.300 0.104 0.000 1.090 121 V CB -0.201 31.638 31.823 0.026 0.000 0.710 121 V HN 0.161 nan 8.190 nan 0.000 0.467 122 D N 0.546 120.997 120.400 0.085 0.000 2.084 122 D HA -0.169 4.472 4.640 0.002 0.000 0.194 122 D C 2.158 178.515 176.300 0.095 0.000 0.990 122 D CA 1.393 55.436 54.000 0.072 0.000 0.826 122 D CB -0.176 40.658 40.800 0.057 0.000 0.971 122 D HN 0.521 nan 8.370 nan 0.000 0.453 123 E N 0.544 120.824 120.200 0.133 0.000 2.097 123 E HA -0.166 4.185 4.350 0.002 0.000 0.196 123 E C 2.304 178.962 176.600 0.097 0.000 1.000 123 E CA 0.347 56.828 56.400 0.136 0.000 0.804 123 E CB -0.227 29.616 29.700 0.238 0.000 0.740 123 E HN 0.238 nan 8.360 nan 0.000 0.454 124 L N 0.695 122.013 121.223 0.158 0.000 2.191 124 L HA -0.182 4.159 4.340 0.002 0.000 0.212 124 L C 2.028 178.989 176.870 0.153 0.000 1.103 124 L CA 1.172 56.066 54.840 0.089 0.000 0.769 124 L CB 0.024 42.203 42.059 0.201 0.000 0.908 124 L HN 0.017 nan 8.230 nan 0.000 0.438 125 S N -0.158 115.631 115.700 0.148 0.000 2.387 125 S HA -0.050 4.421 4.470 0.002 0.000 0.221 125 S C 2.196 176.907 174.600 0.185 0.000 1.041 125 S CA 1.094 59.424 58.200 0.217 0.000 0.959 125 S CB -0.222 63.042 63.200 0.107 0.000 0.843 125 S HN 0.553 nan 8.310 nan 0.000 0.488 126 K N 1.334 121.793 120.400 0.099 0.000 2.589 126 K HA 0.090 4.411 4.320 0.002 0.000 0.195 126 K C 1.563 178.177 176.600 0.023 0.000 1.042 126 K CA 1.241 57.562 56.287 0.056 0.000 0.940 126 K CB -1.051 31.471 32.500 0.037 0.000 0.776 126 K HN 0.469 nan 8.250 nan 0.000 0.487 127 M N -1.421 118.193 119.600 0.024 0.000 2.516 127 M HA 0.217 4.698 4.480 0.002 0.000 0.259 127 M C 1.277 177.510 176.300 -0.111 0.000 1.146 127 M CA 0.788 56.057 55.300 -0.052 0.000 1.122 127 M CB 0.377 32.919 32.600 -0.096 0.000 1.341 127 M HN 0.573 nan 8.290 nan 0.000 0.478 128 G N 1.289 110.037 108.800 -0.086 0.000 2.698 128 G HA2 -0.151 3.810 3.960 0.002 0.000 0.225 128 G HA3 -0.151 3.810 3.960 0.002 0.000 0.225 128 G C -3.146 171.077 174.900 -1.128 0.000 1.345 128 G CA -1.207 43.639 45.100 -0.423 0.000 0.871 128 G HN 0.103 nan 8.290 nan 0.000 0.540 129 P HA 0.452 nan 4.420 nan 0.000 0.276 129 P C 0.408 177.220 177.300 -0.812 0.000 1.261 129 P CA 0.767 62.815 63.100 -1.754 0.000 0.800 129 P CB 0.729 31.788 31.700 -1.069 0.000 1.066 130 D N -2.297 117.758 120.400 -0.575 0.000 2.554 130 D HA -0.179 4.462 4.640 0.002 0.000 0.178 130 D C 0.941 177.097 176.300 -0.240 0.000 1.054 130 D CA 1.524 55.349 54.000 -0.291 0.000 1.052 130 D CB -0.932 39.731 40.800 -0.229 0.000 1.112 130 D HN 0.085 nan 8.370 nan 0.000 0.448 131 M N -0.019 119.401 119.600 -0.300 0.000 2.165 131 M HA 0.156 4.637 4.480 0.002 0.000 0.246 131 M C 1.249 177.461 176.300 -0.147 0.000 1.180 131 M CA 0.764 55.937 55.300 -0.213 0.000 1.095 131 M CB -1.017 31.450 32.600 -0.221 0.000 1.151 131 M HN -0.092 nan 8.290 nan 0.000 0.447 132 V N 2.045 121.919 119.914 -0.068 0.000 2.583 132 V HA 0.035 4.156 4.120 0.002 0.000 0.287 132 V C 0.630 176.820 176.094 0.159 0.000 1.051 132 V CA 0.066 62.358 62.300 -0.013 0.000 1.010 132 V CB 1.022 32.834 31.823 -0.018 0.000 0.988 132 V HN 0.437 nan 8.190 nan 0.000 0.478 133 D N 1.774 122.226 120.400 0.086 0.000 2.455 133 D HA 0.159 4.800 4.640 0.002 0.000 0.228 133 D C -0.280 176.145 176.300 0.207 0.000 1.070 133 D CA 0.816 54.922 54.000 0.176 0.000 0.881 133 D CB 0.976 41.850 40.800 0.124 0.000 1.087 133 D HN 0.672 nan 8.370 nan 0.000 0.498 134 Y N 0.047 120.364 120.300 0.029 0.000 2.604 134 Y HA 0.471 5.022 4.550 0.002 0.000 0.331 134 Y C -1.861 174.061 175.900 0.036 0.000 1.158 134 Y CA -1.715 56.347 58.100 -0.062 0.000 1.056 134 Y CB 0.457 38.798 38.460 -0.199 0.000 1.330 134 Y HN -0.174 nan 8.280 nan 0.000 0.457 135 I N 0.761 121.373 120.570 0.069 0.000 2.569 135 I HA 0.941 5.112 4.170 0.002 0.000 0.296 135 I C -0.145 176.085 176.117 0.189 0.000 1.028 135 I CA -1.233 60.081 61.300 0.024 0.000 1.082 135 I CB 2.543 40.560 38.000 0.029 0.000 1.264 135 I HN 1.061 nan 8.210 nan 0.000 0.429 136 G N 5.720 114.645 108.800 0.209 0.000 2.457 136 G HA2 0.471 4.431 3.960 0.002 0.000 0.316 136 G HA3 0.471 4.431 3.960 0.002 0.000 0.316 136 G C 0.027 174.953 174.900 0.043 0.000 1.030 136 G CA -0.542 44.681 45.100 0.205 0.000 1.073 136 G HN 0.787 nan 8.290 nan 0.000 0.430 137 V N 2.839 122.750 119.914 -0.006 0.000 2.446 137 V HA 0.630 4.751 4.120 0.002 0.000 0.276 137 V C 1.220 177.241 176.094 -0.122 0.000 1.030 137 V CA -0.010 62.241 62.300 -0.081 0.000 1.033 137 V CB -0.280 31.488 31.823 -0.092 0.000 0.993 137 V HN 1.677 nan 8.190 nan 0.000 0.477 138 G N 5.081 113.780 108.800 -0.168 0.000 2.578 138 G HA2 -0.199 3.762 3.960 0.002 0.000 0.284 138 G HA3 -0.199 3.762 3.960 0.002 0.000 0.284 138 G C 0.044 174.843 174.900 -0.169 0.000 1.283 138 G CA 0.144 45.111 45.100 -0.222 0.000 0.944 138 G HN 1.565 nan 8.290 nan 0.000 0.558 139 T N 1.212 115.654 114.554 -0.187 0.000 2.864 139 T HA 0.563 4.914 4.350 0.002 0.000 0.299 139 T C 1.588 176.163 174.700 -0.208 0.000 1.011 139 T CA -0.320 61.694 62.100 -0.144 0.000 0.975 139 T CB 1.423 70.235 68.868 -0.094 0.000 0.962 139 T HN 0.547 nan 8.240 nan 0.000 0.448 140 L N 1.508 122.578 121.223 -0.255 0.000 2.068 140 L HA 0.264 4.605 4.340 0.002 0.000 0.204 140 L C 0.038 176.446 176.870 -0.770 0.000 1.076 140 L CA 1.280 55.794 54.840 -0.544 0.000 0.753 140 L CB -0.115 41.588 42.059 -0.593 0.000 0.910 140 L HN 0.457 nan 8.230 nan 0.000 0.439 141 F N -1.490 118.452 119.950 -0.013 0.000 2.611 141 F HA 0.483 5.012 4.527 0.002 0.000 0.324 141 F C -2.225 173.589 175.800 0.023 0.000 1.061 141 F CA -2.957 55.054 58.000 0.019 0.000 0.954 141 F CB 0.074 39.097 39.000 0.039 0.000 1.301 141 F HN -0.380 nan 8.300 nan 0.000 0.482 142 P HA 0.105 nan 4.420 nan 0.000 0.264 142 P C -0.558 176.814 177.300 0.121 0.000 1.193 142 P CA 0.270 63.451 63.100 0.135 0.000 0.763 142 P CB 0.599 32.373 31.700 0.123 0.000 0.810 143 T N 2.926 117.528 114.554 0.080 0.000 2.912 143 T HA 0.293 4.644 4.350 0.002 0.000 0.299 143 T C 0.558 175.285 174.700 0.045 0.000 1.052 143 T CA -0.551 61.592 62.100 0.072 0.000 0.996 143 T CB 0.528 69.432 68.868 0.060 0.000 1.070 143 T HN -0.021 nan 8.240 nan 0.000 0.465 144 L N 3.491 124.739 121.223 0.042 0.000 2.509 144 L HA 0.165 4.506 4.340 0.002 0.000 0.222 144 L C 2.409 179.290 176.870 0.019 0.000 1.123 144 L CA 1.224 56.080 54.840 0.026 0.000 0.856 144 L CB -1.177 40.894 42.059 0.021 0.000 0.985 144 L HN 0.752 nan 8.230 nan 0.000 0.456 145 T N -0.733 113.833 114.554 0.020 0.000 2.809 145 T HA -0.100 4.251 4.350 0.002 0.000 0.260 145 T C 1.189 175.891 174.700 0.003 0.000 1.039 145 T CA 0.696 62.801 62.100 0.009 0.000 1.141 145 T CB 0.249 69.119 68.868 0.003 0.000 0.869 145 T HN 0.110 nan 8.240 nan 0.000 0.437 154 M N 0.156 119.640 119.600 -0.193 0.000 2.151 154 M HA 0.479 4.960 4.480 0.002 0.000 0.382 154 M C 0.702 176.858 176.300 -0.241 0.000 0.861 154 M CA 1.230 56.403 55.300 -0.212 0.000 1.088 154 M CB 0.714 33.147 32.600 -0.277 0.000 2.060 154 M HN 0.886 nan 8.290 nan 0.000 0.695 155 G N 1.366 109.954 108.800 -0.353 0.000 2.774 155 G HA2 -0.362 3.599 3.960 0.002 0.000 0.279 155 G HA3 -0.362 3.599 3.960 0.002 0.000 0.279 155 G C 0.472 175.165 174.900 -0.345 0.000 1.372 155 G CA 0.474 45.319 45.100 -0.426 0.000 0.913 155 G HN 0.666 nan 8.290 nan 0.000 0.562 156 T N -1.506 112.913 114.554 -0.225 0.000 2.788 156 T HA 0.099 4.450 4.350 0.002 0.000 0.268 156 T C 2.737 177.358 174.700 -0.130 0.000 1.044 156 T CA 2.678 64.691 62.100 -0.145 0.000 1.139 156 T CB -0.632 68.205 68.868 -0.052 0.000 0.867 156 T HN 1.927 nan 8.240 nan 0.000 0.454 157 A N 2.326 125.094 122.820 -0.087 0.000 1.869 157 A HA 0.072 4.393 4.320 0.002 0.000 0.218 157 A C 2.797 180.319 177.584 -0.102 0.000 1.203 157 A CA 2.090 54.080 52.037 -0.078 0.000 0.638 157 A CB -1.732 17.279 19.000 0.018 0.000 0.831 157 A HN 0.610 nan 8.150 nan 0.000 0.450 158 G N -0.950 107.780 108.800 -0.116 0.000 2.450 158 G HA2 0.006 3.967 3.960 0.002 0.000 0.220 158 G HA3 0.006 3.967 3.960 0.002 0.000 0.220 158 G C 1.697 176.505 174.900 -0.154 0.000 1.130 158 G CA 1.524 46.542 45.100 -0.136 0.000 0.760 158 G HN 0.905 nan 8.290 nan 0.000 0.557 159 A N 0.737 123.458 122.820 -0.165 0.000 1.933 159 A HA 0.033 4.354 4.320 0.002 0.000 0.218 159 A C 2.377 179.893 177.584 -0.113 0.000 1.175 159 A CA 1.240 53.188 52.037 -0.149 0.000 0.628 159 A CB -0.329 18.581 19.000 -0.150 0.000 0.814 159 A HN 0.388 nan 8.150 nan 0.000 0.444 160 I N -0.933 119.571 120.570 -0.110 0.000 2.179 160 I HA -0.285 3.886 4.170 0.002 0.000 0.242 160 I C 2.720 178.794 176.117 -0.071 0.000 1.088 160 I CA 1.438 62.684 61.300 -0.090 0.000 1.357 160 I CB -0.325 37.610 38.000 -0.109 0.000 1.051 160 I HN 0.282 nan 8.210 nan 0.000 0.409 161 R N 0.058 120.515 120.500 -0.071 0.000 2.139 161 R HA -0.154 4.187 4.340 0.002 0.000 0.243 161 R C 2.204 178.477 176.300 -0.046 0.000 1.145 161 R CA 1.296 57.367 56.100 -0.049 0.000 0.976 161 R CB -0.349 29.930 30.300 -0.035 0.000 0.866 161 R HN 0.273 nan 8.270 nan 0.000 0.449 162 V N 1.116 120.991 119.914 -0.065 0.000 2.283 162 V HA -0.207 3.914 4.120 0.002 0.000 0.243 162 V C 2.307 178.366 176.094 -0.057 0.000 1.039 162 V CA 1.531 63.794 62.300 -0.062 0.000 1.016 162 V CB -0.442 31.329 31.823 -0.086 0.000 0.650 162 V HN 0.257 nan 8.190 nan 0.000 0.449 163 L N -0.055 121.131 121.223 -0.060 0.000 1.990 163 L HA -0.255 4.086 4.340 0.002 0.000 0.213 163 L C 2.449 179.290 176.870 -0.049 0.000 1.072 163 L CA 1.928 56.736 54.840 -0.055 0.000 0.755 163 L CB -0.936 41.096 42.059 -0.045 0.000 0.889 163 L HN 0.322 nan 8.230 nan 0.000 0.432 164 D N 0.072 120.447 120.400 -0.042 0.000 2.149 164 D HA -0.211 4.430 4.640 0.002 0.000 0.194 164 D C 2.159 178.436 176.300 -0.039 0.000 1.001 164 D CA 1.650 55.628 54.000 -0.038 0.000 0.849 164 D CB -0.059 40.720 40.800 -0.035 0.000 0.939 164 D HN 0.370 nan 8.370 nan 0.000 0.449 165 A N 0.174 122.972 122.820 -0.037 0.000 1.969 165 A HA -0.061 4.260 4.320 0.002 0.000 0.218 165 A C 2.277 179.829 177.584 -0.053 0.000 1.169 165 A CA 0.556 52.574 52.037 -0.033 0.000 0.635 165 A CB -0.635 18.354 19.000 -0.018 0.000 0.810 165 A HN 0.256 nan 8.150 nan 0.000 0.445 166 L N -1.146 120.034 121.223 -0.072 0.000 2.450 166 L HA -0.156 4.185 4.340 0.002 0.000 0.224 166 L C 2.353 179.154 176.870 -0.115 0.000 1.149 166 L CA 1.249 56.018 54.840 -0.118 0.000 0.816 166 L CB -0.125 41.860 42.059 -0.124 0.000 0.932 166 L HN 0.453 nan 8.230 nan 0.000 0.449 167 E N -0.286 119.871 120.200 -0.072 0.000 2.121 167 E HA -0.083 4.268 4.350 0.002 0.000 0.194 167 E C 2.033 178.609 176.600 -0.040 0.000 0.940 167 E CA 0.230 56.598 56.400 -0.053 0.000 0.884 167 E CB -0.024 29.651 29.700 -0.041 0.000 0.874 167 E HN 0.096 nan 8.360 nan 0.000 0.471 168 R N 0.588 121.067 120.500 -0.035 0.000 2.178 168 R HA -0.232 4.109 4.340 0.002 0.000 0.257 168 R C 0.837 177.127 176.300 -0.017 0.000 1.163 168 R CA 2.261 58.347 56.100 -0.024 0.000 0.981 168 R CB -0.381 29.907 30.300 -0.021 0.000 0.878 168 R HN 0.111 nan 8.270 nan 0.000 0.454 169 N N 0.093 118.775 118.700 -0.031 0.000 2.280 169 N HA -0.018 4.723 4.740 0.002 0.000 0.192 169 N C -0.661 174.834 175.510 -0.026 0.000 1.109 169 N CA 0.249 53.285 53.050 -0.022 0.000 0.855 169 N CB 0.418 38.885 38.487 -0.034 0.000 0.974 169 N HN 0.244 nan 8.380 nan 0.000 0.482 170 N N 0.849 119.527 118.700 -0.036 0.000 2.641 170 N HA -0.227 4.514 4.740 0.002 0.000 0.267 170 N C -1.011 174.446 175.510 -0.088 0.000 1.087 170 N CA 0.580 53.628 53.050 -0.003 0.000 0.731 170 N CB -1.040 37.492 38.487 0.075 0.000 0.886 170 N HN 0.300 nan 8.380 nan 0.000 0.547 171 A N 2.911 125.535 122.820 -0.327 0.000 3.290 171 A HA 0.199 4.520 4.320 0.002 0.000 0.297 171 A C 1.441 178.552 177.584 -0.790 0.000 1.285 171 A CA -0.037 51.442 52.037 -0.929 0.000 1.060 171 A CB -0.344 18.096 19.000 -0.932 0.000 1.114 171 A HN 0.668 nan 8.150 nan 0.000 0.601 172 H N -1.209 117.671 119.070 -0.317 0.000 2.489 172 H HA -0.218 4.339 4.556 0.002 0.000 0.295 172 H C 1.398 176.696 175.328 -0.051 0.000 1.082 172 H CA 1.749 57.730 56.048 -0.111 0.000 1.295 172 H CB -0.411 29.371 29.762 0.033 0.000 1.380 172 H HN 0.914 nan 8.280 nan 0.000 0.548 173 W N 1.147 122.182 121.300 -0.442 0.000 2.863 173 W HA 0.286 4.947 4.660 0.002 0.000 0.258 173 W C 0.272 176.730 176.519 -0.102 0.000 1.298 173 W CA -0.915 56.281 57.345 -0.248 0.000 1.451 173 W CB -0.630 28.625 29.460 -0.342 0.000 1.107 173 W HN 0.152 nan 8.180 nan 0.000 0.641 174 C N 5.264 124.267 119.300 -0.494 0.000 2.273 174 C HA 0.532 4.993 4.460 0.002 0.000 0.328 174 C C 0.775 175.673 174.990 -0.154 0.000 1.275 174 C CA -1.194 57.674 59.018 -0.251 0.000 1.704 174 C CB -0.317 27.157 27.740 -0.443 0.000 2.326 174 C HN 0.185 nan 8.230 nan 0.000 0.517 175 R N 3.087 123.540 120.500 -0.079 0.000 2.574 175 R HA 0.619 4.960 4.340 0.002 0.000 0.266 175 R C 0.239 176.450 176.300 -0.148 0.000 1.157 175 R CA -0.084 55.918 56.100 -0.164 0.000 1.187 175 R CB 0.484 30.548 30.300 -0.392 0.000 1.179 175 R HN 0.873 nan 8.270 nan 0.000 0.600 176 T N -2.844 111.607 114.554 -0.172 0.000 2.933 176 T HA 0.555 4.906 4.350 0.002 0.000 0.305 176 T C -0.356 174.309 174.700 -0.057 0.000 1.092 176 T CA -0.926 61.132 62.100 -0.071 0.000 1.008 176 T CB 1.474 70.314 68.868 -0.048 0.000 1.102 176 T HN 0.425 nan 8.240 nan 0.000 0.469 177 V N -0.273 119.665 119.914 0.041 0.000 2.709 177 V HA 0.992 5.113 4.120 0.002 0.000 0.308 177 V C 0.393 176.512 176.094 0.042 0.000 1.062 177 V CA -0.601 61.743 62.300 0.073 0.000 0.901 177 V CB 1.350 33.283 31.823 0.185 0.000 1.003 177 V HN 1.325 nan 8.190 nan 0.000 0.425 178 G N 2.840 111.646 108.800 0.010 0.000 2.537 178 G HA2 0.688 4.649 3.960 0.002 0.000 0.273 178 G HA3 0.688 4.649 3.960 0.002 0.000 0.273 178 G C -0.825 174.053 174.900 -0.037 0.000 1.189 178 G CA -0.441 44.644 45.100 -0.026 0.000 0.881 178 G HN 1.251 nan 8.290 nan 0.000 0.535 179 I N -1.353 119.180 120.570 -0.061 0.000 3.066 179 I HA 0.569 4.740 4.170 0.002 0.000 0.307 179 I C -0.161 175.918 176.117 -0.064 0.000 1.366 179 I CA -0.016 61.238 61.300 -0.076 0.000 0.972 179 I CB 2.068 40.005 38.000 -0.106 0.000 1.307 179 I HN 1.445 nan 8.210 nan 0.000 0.470 180 G N 3.589 112.354 108.800 -0.058 0.000 2.929 180 G HA2 0.354 4.315 3.960 0.002 0.000 0.335 180 G HA3 0.354 4.315 3.960 0.002 0.000 0.335 180 G C 0.543 175.478 174.900 0.058 0.000 1.054 180 G CA -0.055 45.031 45.100 -0.023 0.000 1.067 180 G HN 2.081 nan 8.290 nan 0.000 0.472 181 G N -0.652 108.178 108.800 0.049 0.000 2.131 181 G HA2 0.032 3.993 3.960 0.002 0.000 0.223 181 G HA3 0.032 3.993 3.960 0.002 0.000 0.223 181 G C 0.306 175.288 174.900 0.137 0.000 0.990 181 G CA 0.336 45.534 45.100 0.163 0.000 0.671 181 G HN 1.555 nan 8.290 nan 0.000 0.521 182 L N 1.901 123.077 121.223 -0.078 0.000 2.331 182 L HA 0.647 4.987 4.340 0.002 0.000 0.278 182 L C 0.635 177.238 176.870 -0.445 0.000 1.106 182 L CA -0.358 54.411 54.840 -0.119 0.000 0.824 182 L CB 0.551 42.564 42.059 -0.076 0.000 1.142 182 L HN 0.312 nan 8.230 nan 0.000 0.443 183 H N 3.220 122.248 119.070 -0.070 0.000 2.966 183 H HA 0.275 4.832 4.556 0.002 0.000 0.330 183 H C -1.923 173.348 175.328 -0.095 0.000 1.292 183 H CA -1.396 54.606 56.048 -0.077 0.000 1.127 183 H CB 1.471 31.181 29.762 -0.087 0.000 1.863 183 H HN 0.182 nan 8.280 nan 0.000 0.543 184 P HA -0.165 nan 4.420 nan 0.000 0.217 184 P C 0.695 177.965 177.300 -0.050 0.000 1.148 184 P CA 1.943 65.034 63.100 -0.014 0.000 0.828 184 P CB -0.017 31.681 31.700 -0.002 0.000 0.783 185 D N -1.679 118.695 120.400 -0.043 0.000 2.378 185 D HA -0.103 4.537 4.640 0.002 0.000 0.227 185 D C 0.950 177.173 176.300 -0.129 0.000 1.012 185 D CA 0.585 54.535 54.000 -0.082 0.000 0.905 185 D CB -0.742 40.002 40.800 -0.094 0.000 0.895 185 D HN 0.234 nan 8.370 nan 0.000 0.532 186 N N -0.723 117.883 118.700 -0.156 0.000 1.863 186 N HA -0.010 4.731 4.740 0.002 0.000 0.226 186 N C 1.001 176.399 175.510 -0.186 0.000 1.421 186 N CA -0.314 52.607 53.050 -0.214 0.000 0.746 186 N CB -0.857 37.394 38.487 -0.393 0.000 1.059 186 N HN 0.191 nan 8.380 nan 0.000 0.518 187 I N 1.987 122.462 120.570 -0.159 0.000 2.194 187 I HA -0.306 3.865 4.170 0.002 0.000 0.246 187 I C 2.114 178.074 176.117 -0.261 0.000 1.093 187 I CA 2.014 63.226 61.300 -0.146 0.000 1.355 187 I CB -0.030 37.902 38.000 -0.113 0.000 1.046 187 I HN 0.332 nan 8.210 nan 0.000 0.413 188 E N 0.836 120.788 120.200 -0.412 0.000 2.051 188 E HA -0.303 4.048 4.350 0.002 0.000 0.192 188 E C 2.204 178.372 176.600 -0.720 0.000 0.991 188 E CA 1.141 57.100 56.400 -0.735 0.000 0.799 188 E CB -0.571 28.556 29.700 -0.954 0.000 0.748 188 E HN 0.490 nan 8.360 nan 0.000 0.449 189 R N 1.650 121.835 120.500 -0.525 0.000 2.152 189 R HA -0.110 4.231 4.340 0.002 0.000 0.232 189 R C 2.114 178.426 176.300 0.020 0.000 1.117 189 R CA 1.022 57.104 56.100 -0.030 0.000 0.981 189 R CB -0.129 30.248 30.300 0.129 0.000 0.870 189 R HN 0.088 nan 8.270 nan 0.000 0.451 190 V N 1.122 121.012 119.914 -0.040 0.000 2.229 190 V HA -0.231 3.890 4.120 0.002 0.000 0.243 190 V C 2.260 178.314 176.094 -0.066 0.000 1.042 190 V CA 1.325 63.630 62.300 0.010 0.000 1.000 190 V CB -0.541 31.322 31.823 0.068 0.000 0.637 190 V HN 0.254 nan 8.190 nan 0.000 0.446 191 L N -0.775 120.353 121.223 -0.159 0.000 2.129 191 L HA -0.233 4.108 4.340 0.002 0.000 0.212 191 L C 2.215 179.031 176.870 -0.089 0.000 1.087 191 L CA 1.989 56.729 54.840 -0.166 0.000 0.757 191 L CB -1.234 40.627 42.059 -0.330 0.000 0.896 191 L HN 0.540 nan 8.230 nan 0.000 0.434 192 Y N 0.255 120.390 120.300 -0.275 0.000 2.286 192 Y HA -0.197 4.354 4.550 0.002 0.000 0.293 192 Y C 2.258 178.129 175.900 -0.049 0.000 1.124 192 Y CA 1.243 59.291 58.100 -0.086 0.000 1.178 192 Y CB 0.313 38.786 38.460 0.023 0.000 1.010 192 Y HN 0.435 nan 8.280 nan 0.000 0.536 193 Q N -1.900 117.770 119.800 -0.217 0.000 2.247 193 Q HA 0.195 4.536 4.340 0.002 0.000 0.211 193 Q C 0.303 176.176 176.000 -0.211 0.000 0.861 193 Q CA -0.023 55.575 55.803 -0.341 0.000 0.949 193 Q CB 0.055 28.612 28.738 -0.302 0.000 1.115 193 Q HN 0.232 nan 8.270 nan 0.000 0.507 194 C N 3.230 122.454 119.300 -0.126 0.000 2.756 194 C HA 0.410 4.871 4.460 0.002 0.000 0.504 194 C C 0.372 175.323 174.990 -0.065 0.000 1.028 194 C CA -0.871 58.091 59.018 -0.093 0.000 1.167 194 C CB -1.673 26.026 27.740 -0.069 0.000 1.444 194 C HN 0.350 nan 8.230 nan 0.000 0.577 195 V N 0.219 120.088 119.914 -0.074 0.000 2.823 195 V HA 0.664 4.785 4.120 0.002 0.000 0.312 195 V C 0.234 176.350 176.094 0.037 0.000 1.072 195 V CA -0.559 61.735 62.300 -0.010 0.000 0.937 195 V CB 1.487 33.309 31.823 -0.002 0.000 1.013 195 V HN 0.377 nan 8.190 nan 0.000 0.430 196 S N 2.220 117.949 115.700 0.047 0.000 2.550 196 S HA 0.021 4.492 4.470 0.002 0.000 0.285 196 S C 1.431 176.097 174.600 0.111 0.000 1.326 196 S CA 0.602 58.828 58.200 0.043 0.000 1.037 196 S CB 0.712 63.924 63.200 0.020 0.000 0.838 196 S HN 1.007 nan 8.310 nan 0.000 0.519 197 S N 1.964 117.687 115.700 0.039 0.000 2.453 197 S HA -0.071 4.400 4.470 0.002 0.000 0.231 197 S C 1.462 175.939 174.600 -0.203 0.000 1.005 197 S CA 0.979 59.169 58.200 -0.017 0.000 0.949 197 S CB -0.421 62.743 63.200 -0.061 0.000 0.774 197 S HN 0.885 nan 8.310 nan 0.000 0.510 198 N N 0.536 119.168 118.700 -0.113 0.000 2.314 198 N HA 0.186 4.927 4.740 0.002 0.000 0.200 198 N C 1.001 176.467 175.510 -0.073 0.000 1.135 198 N CA 0.800 53.770 53.050 -0.135 0.000 0.835 198 N CB -0.273 38.163 38.487 -0.085 0.000 0.989 198 N HN 0.273 nan 8.380 nan 0.000 0.478 199 G N 0.518 109.331 108.800 0.021 0.000 2.245 199 G HA2 -0.385 3.576 3.960 0.002 0.000 0.264 199 G HA3 -0.385 3.576 3.960 0.002 0.000 0.264 199 G C 0.925 175.874 174.900 0.081 0.000 0.985 199 G CA 0.644 45.819 45.100 0.126 0.000 0.625 199 G HN 0.493 nan 8.290 nan 0.000 0.536 200 K N -0.228 120.195 120.400 0.038 0.000 2.404 200 K HA 0.190 4.511 4.320 0.002 0.000 0.194 200 K C 1.129 177.746 176.600 0.029 0.000 1.023 200 K CA 0.138 56.443 56.287 0.029 0.000 1.094 200 K CB 0.388 32.895 32.500 0.011 0.000 0.841 200 K HN 0.404 nan 8.250 nan 0.000 0.523 201 R N 0.700 121.218 120.500 0.030 0.000 2.725 201 R HA 0.248 4.589 4.340 0.002 0.000 0.277 201 R C -1.356 174.959 176.300 0.025 0.000 0.987 201 R CA -0.323 55.789 56.100 0.019 0.000 0.901 201 R CB 1.836 32.132 30.300 -0.006 0.000 1.207 201 R HN 0.050 nan 8.270 nan 0.000 0.463 202 S N 2.636 118.349 115.700 0.022 0.000 2.656 202 S HA 0.414 4.885 4.470 0.002 0.000 0.273 202 S C -0.661 173.948 174.600 0.015 0.000 1.168 202 S CA -1.013 57.200 58.200 0.022 0.000 0.817 202 S CB 0.821 64.051 63.200 0.050 0.000 1.146 202 S HN 0.488 nan 8.310 nan 0.000 0.475 203 L N 1.763 122.994 121.223 0.014 0.000 2.534 203 L HA 0.110 4.451 4.340 0.002 0.000 0.271 203 L C 0.531 177.420 176.870 0.032 0.000 1.178 203 L CA 0.114 54.960 54.840 0.010 0.000 0.907 203 L CB -0.112 41.952 42.059 0.007 0.000 1.164 203 L HN 0.780 nan 8.230 nan 0.000 0.482 204 D N 1.726 122.135 120.400 0.015 0.000 2.224 204 D HA 0.046 4.687 4.640 0.002 0.000 0.205 204 D C 0.866 177.226 176.300 0.101 0.000 0.965 204 D CA 1.079 55.106 54.000 0.045 0.000 0.852 204 D CB 0.339 41.126 40.800 -0.022 0.000 0.947 204 D HN 0.712 nan 8.370 nan 0.000 0.494 205 G N -1.075 107.780 108.800 0.092 0.000 2.663 205 G HA2 0.607 4.568 3.960 0.002 0.000 0.299 205 G HA3 0.607 4.568 3.960 0.002 0.000 0.299 205 G C -1.629 173.325 174.900 0.090 0.000 1.372 205 G CA -0.770 44.405 45.100 0.124 0.000 0.781 205 G HN 0.009 nan 8.290 nan 0.000 0.491 206 I N -0.443 120.179 120.570 0.087 0.000 2.569 206 I HA 0.463 4.634 4.170 0.002 0.000 0.296 206 I C -0.740 175.400 176.117 0.038 0.000 1.028 206 I CA -0.664 60.660 61.300 0.041 0.000 1.082 206 I CB 2.339 40.345 38.000 0.010 0.000 1.264 206 I HN 0.448 nan 8.210 nan 0.000 0.429 207 C N 6.627 125.909 119.300 -0.030 0.000 2.345 207 C HA 0.750 5.211 4.460 0.002 0.000 0.323 207 C C -0.195 174.713 174.990 -0.136 0.000 1.276 207 C CA -0.358 58.590 59.018 -0.117 0.000 1.543 207 C CB 0.669 28.273 27.740 -0.227 0.000 2.211 207 C HN 0.518 nan 8.230 nan 0.000 0.493 208 V N 4.495 124.330 119.914 -0.133 0.000 2.914 208 V HA 0.898 5.019 4.120 0.002 0.000 0.314 208 V C -0.407 175.613 176.094 -0.124 0.000 1.084 208 V CA -0.406 61.811 62.300 -0.139 0.000 0.963 208 V CB 1.486 33.233 31.823 -0.126 0.000 1.025 208 V HN 0.583 nan 8.190 nan 0.000 0.432 209 V N 1.348 121.194 119.914 -0.114 0.000 4.197 209 V HA 0.074 4.195 4.120 0.002 0.000 0.176 209 V C 2.402 178.468 176.094 -0.046 0.000 1.208 209 V CA 1.205 63.459 62.300 -0.076 0.000 1.306 209 V CB 0.187 31.969 31.823 -0.069 0.000 1.585 209 V HN 1.066 nan 8.190 nan 0.000 0.552 210 S N 0.609 116.293 115.700 -0.027 0.000 2.419 210 S HA -0.264 4.207 4.470 0.002 0.000 0.233 210 S C 1.472 176.100 174.600 0.047 0.000 1.016 210 S CA 2.178 60.393 58.200 0.026 0.000 0.974 210 S CB -0.528 62.721 63.200 0.081 0.000 0.786 210 S HN 0.636 nan 8.310 nan 0.000 0.492 211 D N 0.550 120.947 120.400 -0.005 0.000 2.269 211 D HA 0.117 4.758 4.640 0.002 0.000 0.208 211 D C 1.511 177.817 176.300 0.010 0.000 0.963 211 D CA 1.011 55.026 54.000 0.024 0.000 0.864 211 D CB -0.037 40.702 40.800 -0.101 0.000 0.936 211 D HN 0.587 nan 8.370 nan 0.000 0.505 212 I N -0.670 119.892 120.570 -0.013 0.000 3.673 212 I HA -0.016 4.155 4.170 0.002 0.000 0.281 212 I C 1.671 177.783 176.117 -0.009 0.000 1.182 212 I CA -0.142 61.150 61.300 -0.013 0.000 1.391 212 I CB 0.345 38.329 38.000 -0.026 0.000 1.383 212 I HN -0.055 nan 8.210 nan 0.000 0.456 213 I N 1.725 122.288 120.570 -0.011 0.000 2.226 213 I HA -0.194 3.977 4.170 0.002 0.000 0.245 213 I C 2.433 178.552 176.117 0.004 0.000 1.100 213 I CA 1.663 62.960 61.300 -0.005 0.000 1.374 213 I CB -1.119 36.877 38.000 -0.007 0.000 1.057 213 I HN 0.150 nan 8.210 nan 0.000 0.413 214 A N 0.081 122.907 122.820 0.010 0.000 2.307 214 A HA 0.078 4.399 4.320 0.002 0.000 0.218 214 A C 1.302 178.894 177.584 0.014 0.000 1.228 214 A CA 0.042 52.087 52.037 0.014 0.000 0.857 214 A CB -0.296 18.716 19.000 0.019 0.000 0.897 214 A HN 0.336 nan 8.150 nan 0.000 0.495 215 S N -0.574 115.134 115.700 0.014 0.000 2.576 215 S HA 0.337 4.808 4.470 0.002 0.000 0.276 215 S C 1.100 175.704 174.600 0.007 0.000 1.339 215 S CA -0.514 57.693 58.200 0.012 0.000 1.039 215 S CB 0.329 63.535 63.200 0.010 0.000 0.902 215 S HN 0.382 nan 8.310 nan 0.000 0.516 216 L N 2.026 123.252 121.223 0.005 0.000 2.291 216 L HA 0.140 4.481 4.340 0.002 0.000 0.214 216 L C 0.573 177.446 176.870 0.005 0.000 1.120 216 L CA 0.808 55.650 54.840 0.004 0.000 0.799 216 L CB -0.059 42.001 42.059 0.001 0.000 0.925 216 L HN 0.622 nan 8.230 nan 0.000 0.446 217 D N -0.915 119.487 120.400 0.004 0.000 2.346 217 D HA 0.300 4.941 4.640 0.002 0.000 0.255 217 D C 0.598 176.899 176.300 0.001 0.000 1.276 217 D CA 0.010 54.011 54.000 0.003 0.000 0.941 217 D CB 1.514 42.315 40.800 0.002 0.000 1.199 217 D HN -0.000 nan 8.370 nan 0.000 0.537 218 A N 3.090 125.910 122.820 -0.000 0.000 1.902 218 A HA 0.045 4.366 4.320 0.002 0.000 0.217 218 A C 2.162 179.739 177.584 -0.010 0.000 1.181 218 A CA 1.781 53.814 52.037 -0.006 0.000 0.623 218 A CB -0.505 18.489 19.000 -0.011 0.000 0.818 218 A HN 0.603 nan 8.150 nan 0.000 0.443 219 A N -0.189 122.626 122.820 -0.008 0.000 1.917 219 A HA -0.230 4.091 4.320 0.002 0.000 0.219 219 A C 2.151 179.732 177.584 -0.006 0.000 1.182 219 A CA 2.170 54.202 52.037 -0.008 0.000 0.633 219 A CB -0.439 18.560 19.000 -0.002 0.000 0.819 219 A HN 0.576 nan 8.150 nan 0.000 0.448 220 K N -0.709 119.689 120.400 -0.003 0.000 2.116 220 K HA -0.032 4.289 4.320 0.002 0.000 0.203 220 K C 2.157 178.755 176.600 -0.002 0.000 1.052 220 K CA 1.276 57.562 56.287 -0.002 0.000 0.952 220 K CB -0.134 32.366 32.500 -0.001 0.000 0.729 220 K HN 0.395 nan 8.250 nan 0.000 0.446 221 S N 0.194 115.893 115.700 -0.002 0.000 2.402 221 S HA -0.085 4.386 4.470 0.002 0.000 0.229 221 S C 1.689 176.285 174.600 -0.006 0.000 1.021 221 S CA 1.653 59.853 58.200 -0.001 0.000 0.974 221 S CB -0.157 63.045 63.200 0.003 0.000 0.800 221 S HN 0.448 nan 8.310 nan 0.000 0.484 222 T N 1.524 116.072 114.554 -0.010 0.000 2.857 222 T HA -0.006 4.345 4.350 0.002 0.000 0.266 222 T C 1.780 176.474 174.700 -0.009 0.000 1.048 222 T CA 0.880 62.971 62.100 -0.014 0.000 1.139 222 T CB -0.097 68.758 68.868 -0.022 0.000 0.874 222 T HN 0.325 nan 8.240 nan 0.000 0.455 223 K N 0.758 121.154 120.400 -0.006 0.000 2.097 223 K HA -0.002 4.319 4.320 0.002 0.000 0.206 223 K C 2.188 178.788 176.600 -0.001 0.000 1.049 223 K CA 1.023 57.309 56.287 -0.002 0.000 0.933 223 K CB -0.238 32.261 32.500 -0.001 0.000 0.717 223 K HN 0.322 nan 8.250 nan 0.000 0.442 224 I N 1.011 121.580 120.570 -0.002 0.000 2.202 224 I HA -0.295 3.876 4.170 0.002 0.000 0.242 224 I C 2.122 178.238 176.117 -0.002 0.000 1.091 224 I CA 1.080 62.379 61.300 -0.001 0.000 1.368 224 I CB -0.219 37.780 38.000 -0.002 0.000 1.058 224 I HN 0.170 nan 8.210 nan 0.000 0.410 225 L N -0.161 121.059 121.223 -0.005 0.000 2.083 225 L HA -0.185 4.156 4.340 0.002 0.000 0.209 225 L C 2.770 179.642 176.870 0.003 0.000 1.083 225 L CA 0.842 55.678 54.840 -0.008 0.000 0.752 225 L CB -0.688 41.361 42.059 -0.016 0.000 0.899 225 L HN 0.212 nan 8.230 nan 0.000 0.433 226 R N 0.742 121.244 120.500 0.004 0.000 2.103 226 R HA -0.139 4.202 4.340 0.002 0.000 0.234 226 R C 2.272 178.584 176.300 0.019 0.000 1.132 226 R CA 1.710 57.817 56.100 0.011 0.000 0.925 226 R CB -1.433 28.870 30.300 0.006 0.000 0.842 226 R HN 0.408 nan 8.270 nan 0.000 0.430 227 G N 1.502 110.311 108.800 0.015 0.000 2.649 227 G HA2 -0.306 3.655 3.960 0.002 0.000 0.220 227 G HA3 -0.306 3.655 3.960 0.002 0.000 0.220 227 G C 1.436 176.358 174.900 0.037 0.000 1.189 227 G CA 1.249 46.360 45.100 0.020 0.000 0.777 227 G HN 0.250 nan 8.290 nan 0.000 0.602 228 L N 0.633 121.876 121.223 0.033 0.000 2.043 228 L HA -0.040 4.301 4.340 0.002 0.000 0.212 228 L C 2.895 179.836 176.870 0.118 0.000 1.075 228 L CA 1.187 56.058 54.840 0.053 0.000 0.752 228 L CB -0.602 41.454 42.059 -0.005 0.000 0.891 228 L HN 0.307 nan 8.230 nan 0.000 0.432 229 I N -0.205 120.417 120.570 0.086 0.000 2.353 229 I HA -0.207 3.964 4.170 0.002 0.000 0.248 229 I C 1.051 177.245 176.117 0.130 0.000 1.119 229 I CA 1.221 62.592 61.300 0.119 0.000 1.417 229 I CB -0.360 37.681 38.000 0.069 0.000 1.078 229 I HN 0.375 nan 8.210 nan 0.000 0.421 230 D N 0.080 120.523 120.400 0.072 0.000 2.388 230 D HA 0.065 4.706 4.640 0.002 0.000 0.221 230 D C 0.546 176.847 176.300 0.001 0.000 1.133 230 D CA -0.225 53.797 54.000 0.037 0.000 0.831 230 D CB -0.075 40.740 40.800 0.024 0.000 0.962 230 D HN 0.138 nan 8.370 nan 0.000 0.502 231 K N 0.031 120.434 120.400 0.006 0.000 2.155 231 K HA 0.409 4.730 4.320 0.002 0.000 0.237 231 K C 0.383 176.832 176.600 -0.251 0.000 1.040 231 K CA -0.068 56.183 56.287 -0.060 0.000 0.912 231 K CB 0.698 33.201 32.500 0.004 0.000 1.137 231 K HN 0.044 nan 8.250 nan 0.000 0.498 232 T N -2.216 112.128 114.554 -0.350 0.000 3.253 232 T HA 0.227 4.578 4.350 0.002 0.000 0.299 232 T C -1.025 173.361 174.700 -0.523 0.000 0.927 232 T CA -0.616 61.112 62.100 -0.619 0.000 0.926 232 T CB 0.150 68.829 68.868 -0.315 0.000 1.183 232 T HN 0.380 nan 8.240 nan 0.000 0.557 233 D N 1.805 122.035 120.400 -0.283 0.000 2.471 233 D HA 0.253 4.894 4.640 0.002 0.000 0.245 233 D C -1.537 174.862 176.300 0.165 0.000 1.116 233 D CA -0.482 53.481 54.000 -0.062 0.000 0.853 233 D CB 1.277 42.058 40.800 -0.032 0.000 1.123 233 D HN 0.128 nan 8.370 nan 0.000 0.540 234 Y N 2.949 123.301 120.300 0.087 0.000 2.751 234 Y HA 0.151 4.702 4.550 0.001 0.000 0.333 234 Y C 0.026 175.901 175.900 -0.042 0.000 1.122 234 Y CA -0.926 57.206 58.100 0.053 0.000 1.367 234 Y CB 0.225 38.610 38.460 -0.125 0.000 1.242 234 Y HN -0.007 nan 8.280 nan 0.000 0.505 235 K N 6.799 127.237 120.400 0.062 0.000 2.083 235 K HA -0.003 4.318 4.320 0.002 0.000 0.246 235 K C 0.584 177.027 176.600 -0.261 0.000 1.160 235 K CA 0.032 56.218 56.287 -0.168 0.000 1.060 235 K CB -0.749 31.697 32.500 -0.090 0.000 1.417 235 K HN 0.714 nan 8.250 nan 0.000 0.329 236 F N 0.198 119.834 119.950 -0.524 0.000 2.710 236 F HA 0.130 4.658 4.527 0.001 0.000 0.298 236 F C 0.525 176.176 175.800 -0.248 0.000 1.137 236 F CA -0.513 57.115 58.000 -0.620 0.000 1.444 236 F CB 0.253 38.605 39.000 -1.080 0.000 1.111 236 F HN -0.044 nan 8.300 nan 0.000 0.580 237 V N 1.402 120.923 119.914 -0.654 0.000 2.841 237 V HA 0.356 4.477 4.120 0.002 0.000 0.310 237 V C -0.724 175.210 176.094 -0.266 0.000 1.090 237 V CA -0.933 61.166 62.300 -0.334 0.000 0.930 237 V CB 1.852 33.472 31.823 -0.338 0.000 1.014 237 V HN 0.167 nan 8.190 nan 0.000 0.425 238 N N 4.998 123.621 118.700 -0.129 0.000 3.111 238 N HA 0.366 5.107 4.740 0.002 0.000 0.302 238 N C -0.637 174.824 175.510 -0.081 0.000 1.317 238 N CA 0.282 53.272 53.050 -0.101 0.000 1.151 238 N CB -0.672 37.773 38.487 -0.070 0.000 1.456 238 N HN 0.611 nan 8.380 nan 0.000 0.547 239 I N -1.523 118.978 120.570 -0.114 0.000 3.074 239 I HA 0.429 4.600 4.170 0.002 0.000 0.310 239 I C 0.862 176.921 176.117 -0.096 0.000 1.153 239 I CA -1.602 59.656 61.300 -0.070 0.000 0.993 239 I CB 1.999 39.978 38.000 -0.036 0.000 1.237 239 I HN 0.037 nan 8.210 nan 0.000 0.443 240 G N 1.902 110.676 108.800 -0.044 0.000 2.544 240 G HA2 0.425 4.386 3.960 0.002 0.000 0.242 240 G HA3 0.425 4.386 3.960 0.002 0.000 0.242 240 G C 0.088 174.961 174.900 -0.046 0.000 1.247 240 G CA -0.142 44.935 45.100 -0.038 0.000 0.840 240 G HN 0.593 nan 8.290 nan 0.000 0.578 241 L N 0.957 122.150 121.223 -0.050 0.000 2.966 241 L HA 0.162 4.503 4.340 0.002 0.000 0.262 241 L C 1.117 177.991 176.870 0.007 0.000 1.165 241 L CA -0.166 54.656 54.840 -0.030 0.000 0.978 241 L CB 0.327 42.342 42.059 -0.073 0.000 1.337 241 L HN 0.369 nan 8.230 nan 0.000 0.563 242 S N 0.847 116.554 115.700 0.012 0.000 2.599 242 S HA -0.048 4.423 4.470 0.002 0.000 0.303 242 S C 0.558 175.169 174.600 0.019 0.000 1.267 242 S CA 0.332 58.546 58.200 0.023 0.000 1.055 242 S CB 0.220 63.443 63.200 0.038 0.000 0.790 242 S HN 0.179 nan 8.310 nan 0.000 0.500 243 T N 5.916 120.476 114.554 0.010 0.000 2.738 243 T HA 0.165 4.516 4.350 0.002 0.000 0.293 243 T C 0.084 174.794 174.700 0.017 0.000 0.913 243 T CA -0.414 61.675 62.100 -0.018 0.000 1.103 243 T CB 0.090 68.947 68.868 -0.018 0.000 0.880 243 T HN 0.304 nan 8.240 nan 0.000 0.526 244 K N 3.601 124.014 120.400 0.022 0.000 2.274 244 K HA 0.358 4.679 4.320 0.002 0.000 0.262 244 K C 0.177 176.870 176.600 0.154 0.000 0.961 244 K CA -0.760 55.599 56.287 0.119 0.000 0.833 244 K CB 1.737 34.343 32.500 0.176 0.000 1.102 244 K HN 0.306 nan 8.250 nan 0.000 0.436 245 N N -0.000 118.804 118.700 0.174 0.000 2.322 245 N HA -0.001 4.739 4.740 0.002 0.000 0.181 245 N C -0.309 175.381 175.510 0.300 0.000 1.088 245 N CA 0.223 53.406 53.050 0.222 0.000 0.885 245 N CB 0.514 39.090 38.487 0.148 0.000 1.013 245 N HN 0.305 nan 8.380 nan 0.000 0.472 246 S N 1.974 117.826 115.700 0.254 0.000 2.443 246 S HA 0.107 4.578 4.470 0.002 0.000 0.284 246 S C 0.098 174.846 174.600 0.247 0.000 1.206 246 S CA -0.484 57.855 58.200 0.231 0.000 1.074 246 S CB -0.023 63.274 63.200 0.162 0.000 0.963 246 S HN 0.119 nan 8.310 nan 0.000 0.501 247 L N 3.547 124.874 121.223 0.174 0.000 2.613 247 L HA -0.075 4.266 4.340 0.002 0.000 0.304 247 L C 1.215 178.130 176.870 0.075 0.000 1.266 247 L CA 0.954 55.835 54.840 0.068 0.000 0.868 247 L CB -0.625 41.414 42.059 -0.034 0.000 1.111 247 L HN 0.554 nan 8.230 nan 0.000 0.515 248 T N 2.273 116.857 114.554 0.050 0.000 2.867 248 T HA 0.232 4.583 4.350 0.002 0.000 0.297 248 T C 0.570 175.201 174.700 -0.116 0.000 0.989 248 T CA -0.146 61.895 62.100 -0.099 0.000 1.159 248 T CB -0.086 68.759 68.868 -0.038 0.000 0.928 248 T HN 0.814 nan 8.240 nan 0.000 0.538 249 T N 0.874 115.330 114.554 -0.164 0.000 2.899 249 T HA 0.201 4.552 4.350 0.002 0.000 0.284 249 T C 1.710 176.321 174.700 -0.149 0.000 1.004 249 T CA -0.727 61.299 62.100 -0.123 0.000 1.043 249 T CB 1.036 69.841 68.868 -0.105 0.000 1.013 249 T HN 0.407 nan 8.240 nan 0.000 0.518 250 T N 1.499 115.965 114.554 -0.146 0.000 2.685 250 T HA -0.145 4.206 4.350 0.002 0.000 0.268 250 T C 1.272 175.857 174.700 -0.193 0.000 1.034 250 T CA 2.068 64.049 62.100 -0.198 0.000 1.149 250 T CB -0.608 68.147 68.868 -0.189 0.000 0.860 250 T HN 0.718 nan 8.240 nan 0.000 0.449 251 D N 0.372 120.684 120.400 -0.147 0.000 2.224 251 D HA 0.000 4.641 4.640 0.002 0.000 0.205 251 D C 2.163 178.387 176.300 -0.126 0.000 0.965 251 D CA 0.698 54.622 54.000 -0.126 0.000 0.852 251 D CB -0.186 40.557 40.800 -0.095 0.000 0.947 251 D HN 0.509 nan 8.370 nan 0.000 0.494 252 E N 0.261 120.371 120.200 -0.150 0.000 2.028 252 E HA -0.056 4.295 4.350 0.002 0.000 0.191 252 E C 2.254 178.774 176.600 -0.133 0.000 0.988 252 E CA 0.384 56.686 56.400 -0.163 0.000 0.799 252 E CB 0.012 29.543 29.700 -0.280 0.000 0.755 252 E HN 0.214 nan 8.360 nan 0.000 0.447 253 I N 1.145 121.626 120.570 -0.148 0.000 2.194 253 I HA -0.376 3.795 4.170 0.002 0.000 0.246 253 I C 2.735 178.782 176.117 -0.116 0.000 1.093 253 I CA 1.374 62.601 61.300 -0.122 0.000 1.355 253 I CB -0.318 37.571 38.000 -0.184 0.000 1.046 253 I HN 0.245 nan 8.210 nan 0.000 0.413 254 Q N 0.329 120.036 119.800 -0.155 0.000 2.020 254 Q HA -0.240 4.101 4.340 0.002 0.000 0.202 254 Q C 2.390 178.347 176.000 -0.071 0.000 0.982 254 Q CA 2.339 58.066 55.803 -0.127 0.000 0.838 254 Q CB -0.089 28.567 28.738 -0.138 0.000 0.899 254 Q HN 0.307 nan 8.270 nan 0.000 0.423 255 S N -0.278 115.382 115.700 -0.067 0.000 2.399 255 S HA -0.118 4.353 4.470 0.002 0.000 0.231 255 S C 1.813 176.397 174.600 -0.027 0.000 1.022 255 S CA 0.882 59.056 58.200 -0.043 0.000 0.983 255 S CB -0.218 62.958 63.200 -0.042 0.000 0.803 255 S HN 0.357 nan 8.310 nan 0.000 0.480 256 I N 1.840 122.396 120.570 -0.023 0.000 2.099 256 I HA -0.183 3.988 4.170 0.002 0.000 0.239 256 I C 2.166 178.285 176.117 0.004 0.000 1.066 256 I CA 1.491 62.791 61.300 0.000 0.000 1.324 256 I CB -1.448 36.560 38.000 0.013 0.000 1.037 256 I HN 0.343 nan 8.210 nan 0.000 0.401 257 I N 0.318 120.895 120.570 0.012 0.000 2.286 257 I HA -0.268 3.903 4.170 0.002 0.000 0.248 257 I C 2.580 178.694 176.117 -0.004 0.000 1.115 257 I CA 1.070 62.384 61.300 0.024 0.000 1.392 257 I CB -0.414 37.623 38.000 0.061 0.000 1.065 257 I HN 0.148 nan 8.210 nan 0.000 0.418 258 S N 0.858 116.548 115.700 -0.017 0.000 2.348 258 S HA -0.142 4.329 4.470 0.002 0.000 0.221 258 S C 1.783 176.362 174.600 -0.034 0.000 1.033 258 S CA 1.225 59.410 58.200 -0.027 0.000 1.010 258 S CB -0.394 62.789 63.200 -0.028 0.000 0.891 258 S HN 0.446 nan 8.310 nan 0.000 0.442 259 N N 1.190 119.871 118.700 -0.032 0.000 2.007 259 N HA -0.157 4.584 4.740 0.002 0.000 0.197 259 N C 2.146 177.606 175.510 -0.082 0.000 1.050 259 N CA 1.996 55.018 53.050 -0.047 0.000 0.856 259 N CB -1.280 37.193 38.487 -0.024 0.000 1.050 259 N HN 0.531 nan 8.380 nan 0.000 0.423 260 T N 1.524 116.043 114.554 -0.058 0.000 2.653 260 T HA -0.158 4.193 4.350 0.002 0.000 0.268 260 T C 2.190 176.847 174.700 -0.071 0.000 1.035 260 T CA 1.224 63.284 62.100 -0.066 0.000 1.154 260 T CB -0.438 68.416 68.868 -0.023 0.000 0.862 260 T HN 0.168 nan 8.240 nan 0.000 0.441 261 L N 0.460 121.652 121.223 -0.050 0.000 2.042 261 L HA -0.042 4.299 4.340 0.002 0.000 0.210 261 L C 2.954 179.791 176.870 -0.054 0.000 1.076 261 L CA 2.030 56.842 54.840 -0.047 0.000 0.749 261 L CB -0.423 41.611 42.059 -0.042 0.000 0.893 261 L HN 0.365 nan 8.230 nan 0.000 0.432 262 K N -0.131 120.230 120.400 -0.064 0.000 2.296 262 K HA -0.067 4.254 4.320 0.002 0.000 0.200 262 K C 1.689 178.232 176.600 -0.094 0.000 1.048 262 K CA 0.975 57.225 56.287 -0.062 0.000 0.966 262 K CB 0.127 32.597 32.500 -0.050 0.000 0.754 262 K HN 0.274 nan 8.250 nan 0.000 0.466 263 A N 1.271 123.990 122.820 -0.167 0.000 2.238 263 A HA 0.030 4.351 4.320 0.002 0.000 0.210 263 A C 0.627 178.097 177.584 -0.189 0.000 1.179 263 A CA 0.071 51.920 52.037 -0.312 0.000 0.827 263 A CB -0.335 18.236 19.000 -0.714 0.000 0.856 263 A HN 0.487 nan 8.150 nan 0.000 0.488 264 R N -0.188 120.254 120.500 -0.096 0.000 2.670 264 R HA -0.153 4.188 4.340 0.002 0.000 0.240 264 R C -2.523 173.768 176.300 -0.015 0.000 0.829 264 R CA 0.267 56.345 56.100 -0.036 0.000 0.606 264 R CB -1.336 28.961 30.300 -0.006 0.000 1.372 264 R HN 0.210 nan 8.270 nan 0.000 0.525 265 P HA -0.016 nan 4.420 nan 0.000 0.271 265 P C -0.451 176.881 177.300 0.052 0.000 1.220 265 P CA -0.381 62.742 63.100 0.038 0.000 0.768 265 P CB 0.623 32.341 31.700 0.029 0.000 0.848 266 L N 5.642 126.911 121.223 0.077 0.000 2.369 266 L HA 0.245 4.585 4.340 0.002 0.000 0.279 266 L C -0.880 176.025 176.870 0.058 0.000 1.108 266 L CA 0.104 54.987 54.840 0.070 0.000 0.852 266 L CB 0.178 42.285 42.059 0.081 0.000 1.169 266 L HN 0.048 nan 8.230 nan 0.000 0.452 267 V N 6.169 126.090 119.914 0.013 0.000 2.328 267 V HA 0.314 4.435 4.120 0.002 0.000 0.278 267 V C 0.116 176.130 176.094 -0.132 0.000 1.021 267 V CA -0.470 61.774 62.300 -0.094 0.000 0.838 267 V CB 1.153 32.864 31.823 -0.187 0.000 0.999 267 V HN 0.879 nan 8.190 nan 0.000 0.447 268 Q N 3.940 123.677 119.800 -0.105 0.000 2.294 268 Q HA 0.296 4.637 4.340 0.002 0.000 0.257 268 Q C -0.947 174.952 176.000 -0.168 0.000 0.955 268 Q CA -0.378 55.393 55.803 -0.053 0.000 0.936 268 Q CB 0.518 29.290 28.738 0.056 0.000 1.188 268 Q HN 0.792 nan 8.270 nan 0.000 0.420 269 H N 3.744 122.816 119.070 0.003 0.000 2.556 269 H HA 0.375 4.932 4.556 0.001 0.000 0.310 269 H C -0.822 174.505 175.328 -0.001 0.000 1.057 269 H CA -0.347 55.693 56.048 -0.013 0.000 1.264 269 H CB 0.852 30.610 29.762 -0.006 0.000 1.404 269 H HN 0.541 nan 8.280 nan 0.000 0.462 270 I N 3.804 124.430 120.570 0.093 0.000 2.405 270 I HA 0.297 4.468 4.170 0.002 0.000 0.280 270 I C -0.036 176.112 176.117 0.051 0.000 1.027 270 I CA -0.025 61.317 61.300 0.071 0.000 1.161 270 I CB 1.156 39.188 38.000 0.055 0.000 1.300 270 I HN 0.559 nan 8.210 nan 0.000 0.463 271 T N 3.301 117.893 114.554 0.063 0.000 2.718 271 T HA 0.350 4.701 4.350 0.002 0.000 0.306 271 T C -0.658 174.096 174.700 0.090 0.000 1.485 271 T CA -0.757 61.371 62.100 0.047 0.000 0.997 271 T CB 0.913 69.793 68.868 0.021 0.000 1.504 271 T HN 0.564 nan 8.240 nan 0.000 0.497 272 N N 0.641 119.432 118.700 0.152 0.000 2.207 272 N HA 0.307 5.048 4.740 0.002 0.000 0.223 272 N C 1.742 177.311 175.510 0.099 0.000 1.339 272 N CA 0.271 53.412 53.050 0.151 0.000 0.889 272 N CB 0.255 38.875 38.487 0.222 0.000 1.128 272 N HN 0.768 nan 8.380 nan 0.000 0.456 273 K N 0.225 120.648 120.400 0.037 0.000 2.057 273 K HA -0.085 4.236 4.320 0.002 0.000 0.206 273 K C 2.009 178.581 176.600 -0.046 0.000 1.050 273 K CA 2.034 58.322 56.287 0.001 0.000 0.935 273 K CB -1.475 31.020 32.500 -0.008 0.000 0.715 273 K HN 0.503 nan 8.250 nan 0.000 0.439 274 V N -1.223 118.605 119.914 -0.143 0.000 2.759 274 V HA -0.160 3.961 4.120 0.002 0.000 0.256 274 V C 1.990 177.901 176.094 -0.305 0.000 1.080 274 V CA 1.913 64.047 62.300 -0.277 0.000 1.101 274 V CB -1.186 30.379 31.823 -0.431 0.000 0.698 274 V HN 0.749 nan 8.190 nan 0.000 0.477 275 H N -0.933 118.155 119.070 0.030 0.000 2.654 275 H HA 0.202 4.758 4.556 0.001 0.000 0.264 275 H C 2.223 177.523 175.328 -0.046 0.000 0.954 275 H CA 0.319 56.379 56.048 0.020 0.000 1.199 275 H CB 0.049 29.802 29.762 -0.015 0.000 1.446 275 H HN 0.308 nan 8.280 nan 0.000 0.516 276 Q N 1.104 120.933 119.800 0.048 0.000 1.935 276 Q HA -0.238 4.103 4.340 0.002 0.000 0.212 276 Q C 1.850 177.828 176.000 -0.037 0.000 1.008 276 Q CA 1.877 57.670 55.803 -0.017 0.000 0.868 276 Q CB -0.561 28.179 28.738 0.004 0.000 0.946 276 Q HN 0.395 nan 8.270 nan 0.000 0.418 277 N N 0.112 118.819 118.700 0.012 0.000 2.120 277 N HA -0.146 4.595 4.740 0.002 0.000 0.188 277 N C 1.431 177.005 175.510 0.107 0.000 1.024 277 N CA 0.931 54.002 53.050 0.036 0.000 0.852 277 N CB -0.314 38.194 38.487 0.035 0.000 1.003 277 N HN 0.142 nan 8.380 nan 0.000 0.424 278 F N 0.627 120.548 119.950 -0.049 0.000 2.186 278 F HA 0.217 4.744 4.527 0.001 0.000 0.299 278 F C 2.108 177.884 175.800 -0.039 0.000 1.090 278 F CA 1.323 59.307 58.000 -0.027 0.000 1.307 278 F CB -0.874 38.126 39.000 -0.001 0.000 1.019 278 F HN 0.072 nan 8.300 nan 0.000 0.489 279 G N -0.609 108.091 108.800 -0.167 0.000 2.448 279 G HA2 -0.050 3.911 3.960 0.002 0.000 0.218 279 G HA3 -0.050 3.911 3.960 0.002 0.000 0.218 279 G C 1.746 176.421 174.900 -0.376 0.000 1.135 279 G CA 0.574 45.450 45.100 -0.372 0.000 0.784 279 G HN 0.530 nan 8.290 nan 0.000 0.543 280 A N 0.754 123.417 122.820 -0.262 0.000 2.067 280 A HA 0.093 4.414 4.320 0.002 0.000 0.217 280 A C 2.047 179.606 177.584 -0.042 0.000 1.156 280 A CA 1.364 53.319 52.037 -0.138 0.000 0.683 280 A CB -0.287 18.668 19.000 -0.075 0.000 0.808 280 A HN 0.459 nan 8.150 nan 0.000 0.455 281 N N -0.351 118.329 118.700 -0.034 0.000 2.251 281 N HA -0.052 4.689 4.740 0.002 0.000 0.181 281 N C 1.375 176.881 175.510 -0.006 0.000 1.019 281 N CA 1.054 54.114 53.050 0.016 0.000 0.862 281 N CB -0.096 38.448 38.487 0.096 0.000 0.992 281 N HN 0.173 nan 8.380 nan 0.000 0.429 282 V N 0.926 120.782 119.914 -0.098 0.000 2.568 282 V HA -0.228 3.893 4.120 0.002 0.000 0.253 282 V C 1.934 178.017 176.094 -0.019 0.000 1.072 282 V CA 1.696 63.940 62.300 -0.093 0.000 1.084 282 V CB -0.727 30.963 31.823 -0.222 0.000 0.676 282 V HN 0.431 nan 8.190 nan 0.000 0.469 283 T N -0.198 114.358 114.554 0.004 0.000 2.852 283 T HA -0.004 4.347 4.350 0.002 0.000 0.256 283 T C 1.853 176.588 174.700 0.058 0.000 1.038 283 T CA 0.759 62.894 62.100 0.057 0.000 1.141 283 T CB -0.178 68.772 68.868 0.138 0.000 0.869 283 T HN 0.146 nan 8.240 nan 0.000 0.439 284 L N 1.791 123.048 121.223 0.056 0.000 2.012 284 L HA -0.013 4.328 4.340 0.002 0.000 0.210 284 L C 2.900 179.832 176.870 0.103 0.000 1.073 284 L CA 1.723 56.604 54.840 0.068 0.000 0.748 284 L CB -1.690 40.402 42.059 0.054 0.000 0.891 284 L HN 0.250 nan 8.230 nan 0.000 0.431 285 A N -0.674 122.210 122.820 0.107 0.000 1.927 285 A HA -0.213 4.108 4.320 0.002 0.000 0.220 285 A C 2.044 179.709 177.584 0.135 0.000 1.185 285 A CA 1.725 53.869 52.037 0.178 0.000 0.639 285 A CB -0.892 18.182 19.000 0.122 0.000 0.820 285 A HN 0.427 nan 8.150 nan 0.000 0.451 286 L N -0.452 120.810 121.223 0.066 0.000 2.672 286 L HA 0.237 4.578 4.340 0.002 0.000 0.236 286 L C 1.369 178.249 176.870 0.017 0.000 1.186 286 L CA 0.231 55.087 54.840 0.026 0.000 0.977 286 L CB -0.675 41.395 42.059 0.019 0.000 1.203 286 L HN 0.583 nan 8.230 nan 0.000 0.448 287 G N 0.576 109.399 108.800 0.038 0.000 2.305 287 G HA2 -0.273 3.688 3.960 0.002 0.000 0.287 287 G HA3 -0.273 3.688 3.960 0.002 0.000 0.287 287 G C 0.038 174.950 174.900 0.021 0.000 1.036 287 G CA 0.552 45.668 45.100 0.028 0.000 0.887 287 G HN 0.487 nan 8.290 nan 0.000 0.505 288 S N -1.421 114.299 115.700 0.033 0.000 2.588 288 S HA 0.818 5.289 4.470 0.002 0.000 0.275 288 S C -0.374 174.255 174.600 0.048 0.000 1.130 288 S CA -0.178 58.040 58.200 0.031 0.000 0.855 288 S CB 2.105 65.318 63.200 0.021 0.000 1.116 288 S HN 1.286 nan 8.310 nan 0.000 0.472 289 S N 1.320 117.050 115.700 0.050 0.000 2.442 289 S HA 0.727 5.198 4.470 0.002 0.000 0.297 289 S C -3.004 171.642 174.600 0.077 0.000 1.131 289 S CA -1.413 56.823 58.200 0.060 0.000 1.092 289 S CB 0.600 63.832 63.200 0.052 0.000 0.998 289 S HN 0.526 nan 8.310 nan 0.000 0.478 290 P HA 0.571 nan 4.420 nan 0.000 0.293 290 P C -0.900 176.478 177.300 0.130 0.000 1.291 290 P CA -0.701 62.494 63.100 0.158 0.000 0.867 290 P CB 0.947 32.774 31.700 0.213 0.000 1.074 291 I N 3.184 123.836 120.570 0.137 0.000 2.569 291 I HA 0.309 4.480 4.170 0.002 0.000 0.296 291 I C 0.684 176.880 176.117 0.131 0.000 1.028 291 I CA -0.924 60.442 61.300 0.110 0.000 1.082 291 I CB 2.344 40.398 38.000 0.089 0.000 1.264 291 I HN 0.153 nan 8.210 nan 0.000 0.429 292 M N 3.663 123.325 119.600 0.103 0.000 2.576 292 M HA 0.122 4.603 4.480 0.002 0.000 0.322 292 M C 0.599 176.947 176.300 0.081 0.000 1.184 292 M CA -0.072 55.289 55.300 0.101 0.000 0.967 292 M CB -0.495 32.149 32.600 0.073 0.000 1.372 292 M HN 0.493 nan 8.290 nan 0.000 0.509 293 S N 1.687 117.434 115.700 0.078 0.000 2.546 293 S HA 0.033 4.504 4.470 0.002 0.000 0.290 293 S C 0.733 175.376 174.600 0.071 0.000 1.290 293 S CA 0.541 58.782 58.200 0.069 0.000 1.069 293 S CB 0.506 63.748 63.200 0.070 0.000 0.846 293 S HN 0.495 nan 8.310 nan 0.000 0.495 294 E N 3.708 123.945 120.200 0.061 0.000 2.789 294 E HA 0.272 4.623 4.350 0.002 0.000 0.208 294 E C -0.608 176.024 176.600 0.054 0.000 0.988 294 E CA -0.092 56.344 56.400 0.061 0.000 1.092 294 E CB 0.460 30.194 29.700 0.056 0.000 1.066 294 E HN 0.661 nan 8.360 nan 0.000 0.465 295 I N 1.375 121.976 120.570 0.052 0.000 2.353 295 I HA 0.072 4.243 4.170 0.002 0.000 0.293 295 I C 1.594 177.735 176.117 0.041 0.000 0.992 295 I CA -0.296 61.028 61.300 0.041 0.000 1.268 295 I CB 1.493 39.514 38.000 0.035 0.000 1.387 295 I HN 0.016 nan 8.210 nan 0.000 0.478 296 Q N 2.692 122.510 119.800 0.031 0.000 1.990 296 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 296 Q C 2.131 178.142 176.000 0.017 0.000 0.980 296 Q CA 2.119 57.936 55.803 0.024 0.000 0.832 296 Q CB -0.016 28.729 28.738 0.012 0.000 0.897 296 Q HN 0.889 nan 8.270 nan 0.000 0.427 297 S N 0.814 116.521 115.700 0.011 0.000 2.440 297 S HA -0.163 4.308 4.470 0.002 0.000 0.238 297 S C 1.510 176.114 174.600 0.006 0.000 1.010 297 S CA 1.081 59.283 58.200 0.004 0.000 0.972 297 S CB -0.191 63.011 63.200 0.003 0.000 0.774 297 S HN 0.327 nan 8.310 nan 0.000 0.501 298 E N 0.377 120.588 120.200 0.018 0.000 2.385 298 E HA 0.076 4.427 4.350 0.002 0.000 0.194 298 E C 1.750 178.365 176.600 0.025 0.000 1.013 298 E CA 0.162 56.575 56.400 0.021 0.000 0.866 298 E CB -0.009 29.711 29.700 0.034 0.000 0.832 298 E HN 0.347 nan 8.360 nan 0.000 0.500 299 V N 2.011 121.946 119.914 0.035 0.000 2.287 299 V HA -0.290 3.831 4.120 0.002 0.000 0.248 299 V C 1.972 178.057 176.094 -0.015 0.000 1.053 299 V CA 1.621 63.957 62.300 0.059 0.000 1.027 299 V CB -0.364 31.510 31.823 0.085 0.000 0.646 299 V HN 0.320 nan 8.190 nan 0.000 0.447 300 N N 0.152 118.828 118.700 -0.040 0.000 2.080 300 N HA -0.147 4.594 4.740 0.002 0.000 0.189 300 N C 1.566 177.020 175.510 -0.093 0.000 1.036 300 N CA 1.696 54.694 53.050 -0.086 0.000 0.846 300 N CB -0.531 37.919 38.487 -0.062 0.000 1.015 300 N HN 0.485 nan 8.380 nan 0.000 0.423 301 D N 0.939 121.308 120.400 -0.053 0.000 2.133 301 D HA -0.155 4.486 4.640 0.002 0.000 0.192 301 D C 2.028 178.300 176.300 -0.047 0.000 1.001 301 D CA 0.742 54.717 54.000 -0.042 0.000 0.844 301 D CB -0.291 40.498 40.800 -0.019 0.000 0.944 301 D HN 0.111 nan 8.370 nan 0.000 0.447 302 L N 0.891 122.093 121.223 -0.036 0.000 2.027 302 L HA -0.033 4.308 4.340 0.002 0.000 0.206 302 L C 2.337 179.156 176.870 -0.085 0.000 1.074 302 L CA 1.200 56.032 54.840 -0.013 0.000 0.745 302 L CB -1.109 40.986 42.059 0.061 0.000 0.898 302 L HN -0.040 nan 8.230 nan 0.000 0.433 303 A N -1.434 121.220 122.820 -0.276 0.000 2.239 303 A HA 0.191 4.512 4.320 0.002 0.000 0.209 303 A C 2.248 179.634 177.584 -0.331 0.000 1.171 303 A CA 1.058 52.721 52.037 -0.624 0.000 0.768 303 A CB -0.588 17.592 19.000 -1.366 0.000 0.790 303 A HN 0.352 nan 8.150 nan 0.000 0.478 304 A N -0.270 122.439 122.820 -0.184 0.000 1.984 304 A HA 0.326 4.647 4.320 0.002 0.000 0.214 304 A C 0.956 178.496 177.584 -0.073 0.000 1.173 304 A CA -0.068 51.898 52.037 -0.117 0.000 0.673 304 A CB -0.241 18.707 19.000 -0.087 0.000 0.830 304 A HN 0.431 nan 8.150 nan 0.000 0.453 305 I N 1.556 122.097 120.570 -0.048 0.000 2.815 305 I HA 0.019 4.190 4.170 0.002 0.000 0.291 305 I C -2.083 174.031 176.117 -0.004 0.000 1.209 305 I CA -1.363 59.931 61.300 -0.010 0.000 1.431 305 I CB 0.565 38.575 38.000 0.017 0.000 1.351 305 I HN 0.117 nan 8.210 nan 0.000 0.585 306 P HA 0.020 nan 4.420 nan 0.000 0.266 306 P C -0.408 176.936 177.300 0.074 0.000 1.195 306 P CA 0.335 63.425 63.100 -0.016 0.000 0.768 306 P CB 0.202 31.921 31.700 0.032 0.000 0.838 307 H N -1.320 117.764 119.070 0.022 0.000 2.921 307 H HA -0.197 4.359 4.556 0.001 0.000 0.281 307 H C 0.532 175.894 175.328 0.056 0.000 1.165 307 H CA 0.466 56.535 56.048 0.034 0.000 1.151 307 H CB -1.802 27.976 29.762 0.026 0.000 1.311 307 H HN 0.559 nan 8.280 nan 0.000 0.361 308 A N 0.381 123.287 122.820 0.143 0.000 2.406 308 A HA 0.546 4.867 4.320 0.002 0.000 0.243 308 A C 0.719 178.452 177.584 0.249 0.000 1.082 308 A CA 0.946 53.095 52.037 0.187 0.000 0.786 308 A CB 0.632 19.735 19.000 0.172 0.000 1.029 308 A HN 0.306 nan 8.150 nan 0.000 0.495 309 T N 0.837 115.533 114.554 0.236 0.000 3.041 309 T HA 0.434 4.785 4.350 0.002 0.000 0.321 309 T C -1.375 173.230 174.700 -0.159 0.000 1.184 309 T CA -0.351 61.798 62.100 0.083 0.000 1.050 309 T CB 1.116 69.997 68.868 0.020 0.000 1.159 309 T HN 0.624 nan 8.240 nan 0.000 0.469 310 L N 4.098 125.081 121.223 -0.400 0.000 2.272 310 L HA 0.640 4.981 4.340 0.002 0.000 0.289 310 L C -0.971 175.747 176.870 -0.253 0.000 1.032 310 L CA -0.699 53.823 54.840 -0.531 0.000 0.810 310 L CB 0.922 42.437 42.059 -0.907 0.000 1.205 310 L HN 0.558 nan 8.230 nan 0.000 0.422 311 L N 6.867 127.942 121.223 -0.246 0.000 2.287 311 L HA 0.492 4.832 4.340 0.002 0.000 0.287 311 L C -1.480 175.323 176.870 -0.112 0.000 1.022 311 L CA -0.482 54.250 54.840 -0.180 0.000 0.814 311 L CB 1.482 43.388 42.059 -0.256 0.000 1.217 311 L HN 0.646 nan 8.230 nan 0.000 0.420 312 L N 5.025 126.189 121.223 -0.099 0.000 2.356 312 L HA 0.428 4.769 4.340 0.002 0.000 0.277 312 L C -0.720 176.014 176.870 -0.227 0.000 0.996 312 L CA -0.462 54.335 54.840 -0.073 0.000 0.822 312 L CB 2.116 44.225 42.059 0.084 0.000 1.256 312 L HN 0.638 nan 8.230 nan 0.000 0.413 313 N N 0.736 119.334 118.700 -0.169 0.000 2.417 313 N HA 0.473 5.214 4.740 0.002 0.000 0.300 313 N C -0.561 174.846 175.510 -0.173 0.000 1.102 313 N CA -0.306 52.596 53.050 -0.246 0.000 0.886 313 N CB 1.862 40.244 38.487 -0.175 0.000 1.203 313 N HN 0.421 nan 8.380 nan 0.000 0.496 314 T N -0.133 114.285 114.554 -0.227 0.000 2.788 314 T HA 0.403 4.754 4.350 0.002 0.000 0.280 314 T C 1.082 175.754 174.700 -0.047 0.000 0.984 314 T CA 0.404 62.450 62.100 -0.090 0.000 0.972 314 T CB 0.495 69.306 68.868 -0.095 0.000 1.039 314 T HN 0.721 nan 8.240 nan 0.000 0.530 315 G N 0.918 109.716 108.800 -0.002 0.000 2.187 315 G HA2 -0.272 3.688 3.960 0.002 0.000 0.261 315 G HA3 -0.272 3.688 3.960 0.002 0.000 0.261 315 G C 0.353 175.270 174.900 0.029 0.000 1.000 315 G CA 0.622 45.731 45.100 0.015 0.000 0.718 315 G HN 0.883 nan 8.290 nan 0.000 0.519 316 S N -1.595 114.123 115.700 0.030 0.000 2.603 316 S HA 0.432 4.903 4.470 0.002 0.000 0.268 316 S C 1.548 176.176 174.600 0.048 0.000 1.317 316 S CA 0.326 58.552 58.200 0.043 0.000 1.012 316 S CB 1.665 64.892 63.200 0.045 0.000 0.926 316 S HN 1.188 nan 8.310 nan 0.000 0.539 317 V N 3.406 123.348 119.914 0.047 0.000 3.461 317 V HA 0.323 4.444 4.120 0.002 0.000 0.267 317 V C 1.034 177.156 176.094 0.048 0.000 1.186 317 V CA 1.083 63.409 62.300 0.043 0.000 1.154 317 V CB -1.055 30.790 31.823 0.037 0.000 0.802 317 V HN 0.917 nan 8.190 nan 0.000 0.474 318 A N 1.668 124.521 122.820 0.056 0.000 2.445 318 A HA 0.552 4.873 4.320 0.002 0.000 0.242 318 A C -2.261 175.365 177.584 0.069 0.000 1.075 318 A CA -0.921 51.153 52.037 0.061 0.000 0.777 318 A CB -0.296 18.746 19.000 0.070 0.000 1.013 318 A HN 0.444 nan 8.150 nan 0.000 0.493 319 P HA 0.250 nan 4.420 nan 0.000 0.275 319 P C -2.095 175.262 177.300 0.094 0.000 1.227 319 P CA -1.385 61.757 63.100 0.069 0.000 0.781 319 P CB 0.227 31.958 31.700 0.051 0.000 0.906 320 P HA -0.263 nan 4.420 nan 0.000 0.216 320 P C 1.343 178.726 177.300 0.139 0.000 1.157 320 P CA 1.709 64.927 63.100 0.196 0.000 0.880 320 P CB -0.259 31.570 31.700 0.214 0.000 0.791 321 E N -0.389 119.847 120.200 0.059 0.000 2.233 321 E HA -0.259 4.091 4.350 0.002 0.000 0.199 321 E C 1.831 178.408 176.600 -0.038 0.000 1.004 321 E CA 1.592 57.978 56.400 -0.023 0.000 0.819 321 E CB -0.990 28.702 29.700 -0.012 0.000 0.738 321 E HN 0.321 nan 8.360 nan 0.000 0.478 322 M N 0.455 120.066 119.600 0.018 0.000 2.466 322 M HA 0.142 4.623 4.480 0.002 0.000 0.265 322 M C 1.860 178.194 176.300 0.057 0.000 1.122 322 M CA 1.036 56.352 55.300 0.027 0.000 1.157 322 M CB 0.032 32.658 32.600 0.044 0.000 1.352 322 M HN 0.044 nan 8.290 nan 0.000 0.464 323 L N 0.570 121.861 121.223 0.112 0.000 2.012 323 L HA -0.182 4.159 4.340 0.002 0.000 0.210 323 L C 2.704 179.677 176.870 0.171 0.000 1.073 323 L CA 1.902 56.859 54.840 0.195 0.000 0.748 323 L CB -1.106 41.133 42.059 0.301 0.000 0.891 323 L HN 0.456 nan 8.230 nan 0.000 0.431 324 K N 0.462 120.835 120.400 -0.046 0.000 2.113 324 K HA -0.222 4.099 4.320 0.002 0.000 0.208 324 K C 2.072 178.520 176.600 -0.255 0.000 1.047 324 K CA 1.487 57.412 56.287 -0.604 0.000 0.928 324 K CB -0.067 31.676 32.500 -1.262 0.000 0.716 324 K HN 0.311 nan 8.250 nan 0.000 0.446 325 A N 0.498 123.244 122.820 -0.123 0.000 1.929 325 A HA 0.006 4.327 4.320 0.002 0.000 0.216 325 A C 2.193 179.792 177.584 0.025 0.000 1.176 325 A CA 1.548 53.550 52.037 -0.059 0.000 0.628 325 A CB -0.466 18.514 19.000 -0.033 0.000 0.816 325 A HN 0.466 nan 8.150 nan 0.000 0.444 326 A N -0.021 122.853 122.820 0.090 0.000 1.878 326 A HA 0.116 4.437 4.320 0.002 0.000 0.213 326 A C 2.039 179.768 177.584 0.242 0.000 1.192 326 A CA 1.011 53.166 52.037 0.197 0.000 0.619 326 A CB -0.583 18.531 19.000 0.190 0.000 0.837 326 A HN 0.408 nan 8.150 nan 0.000 0.446 327 I N -0.238 120.441 120.570 0.182 0.000 2.074 327 I HA -0.387 3.784 4.170 0.002 0.000 0.238 327 I C 2.707 178.887 176.117 0.105 0.000 1.037 327 I CA 2.265 63.657 61.300 0.154 0.000 1.301 327 I CB -0.349 37.754 38.000 0.172 0.000 1.016 327 I HN 0.420 nan 8.210 nan 0.000 0.400 328 R N 1.622 122.149 120.500 0.045 0.000 2.096 328 R HA -0.208 4.133 4.340 0.002 0.000 0.240 328 R C 2.136 178.458 176.300 0.037 0.000 1.139 328 R CA 2.139 58.243 56.100 0.006 0.000 0.952 328 R CB -0.776 29.489 30.300 -0.058 0.000 0.854 328 R HN 0.407 nan 8.270 nan 0.000 0.436 329 A N -0.937 121.922 122.820 0.065 0.000 1.972 329 A HA -0.112 4.208 4.320 0.002 0.000 0.219 329 A C 1.909 179.484 177.584 -0.015 0.000 1.169 329 A CA 1.343 53.391 52.037 0.018 0.000 0.635 329 A CB -0.670 18.337 19.000 0.012 0.000 0.810 329 A HN 0.535 nan 8.150 nan 0.000 0.446 330 Y N -0.272 120.038 120.300 0.018 0.000 2.365 330 Y HA -0.023 4.528 4.550 0.001 0.000 0.293 330 Y C 2.264 178.182 175.900 0.030 0.000 1.119 330 Y CA 1.204 59.321 58.100 0.029 0.000 1.203 330 Y CB -0.412 38.078 38.460 0.051 0.000 1.026 330 Y HN 0.396 nan 8.280 nan 0.000 0.549 331 N N -0.103 118.694 118.700 0.161 0.000 2.289 331 N HA -0.179 4.562 4.740 0.002 0.000 0.184 331 N C 0.938 176.497 175.510 0.082 0.000 1.016 331 N CA 1.000 54.117 53.050 0.112 0.000 0.872 331 N CB -0.015 38.519 38.487 0.078 0.000 0.973 331 N HN 0.293 nan 8.380 nan 0.000 0.433 332 D N 0.098 120.523 120.400 0.041 0.000 2.183 332 D HA -0.043 4.598 4.640 0.002 0.000 0.203 332 D C 1.439 177.736 176.300 -0.005 0.000 0.969 332 D CA 0.769 54.776 54.000 0.012 0.000 0.842 332 D CB 0.161 40.950 40.800 -0.018 0.000 0.957 332 D HN 0.064 nan 8.370 nan 0.000 0.484 333 V N 0.681 120.580 119.914 -0.026 0.000 3.633 333 V HA 0.041 4.162 4.120 0.002 0.000 0.283 333 V C 0.522 176.607 176.094 -0.015 0.000 1.305 333 V CA -0.094 62.179 62.300 -0.046 0.000 1.153 333 V CB -0.797 30.961 31.823 -0.109 0.000 0.950 333 V HN 0.208 nan 8.190 nan 0.000 0.432 334 K N 0.698 121.112 120.400 0.024 0.000 3.156 334 K HA -0.210 4.111 4.320 0.002 0.000 0.266 334 K C 0.195 176.819 176.600 0.039 0.000 0.966 334 K CA 0.485 56.791 56.287 0.033 0.000 0.719 334 K CB -0.794 31.703 32.500 -0.004 0.000 1.333 334 K HN 0.418 nan 8.250 nan 0.000 0.468 335 R N -0.065 120.496 120.500 0.101 0.000 2.720 335 R HA 0.397 4.738 4.340 0.002 0.000 0.272 335 R C -2.542 173.889 176.300 0.219 0.000 0.991 335 R CA -2.211 53.979 56.100 0.151 0.000 1.010 335 R CB 1.066 31.480 30.300 0.190 0.000 1.141 335 R HN -0.103 nan 8.270 nan 0.000 0.494 336 P HA 0.333 nan 4.420 nan 0.000 0.286 336 P C -0.486 176.890 177.300 0.126 0.000 1.269 336 P CA -0.113 63.084 63.100 0.162 0.000 0.787 336 P CB 0.626 32.399 31.700 0.122 0.000 0.920 337 I N 2.839 123.509 120.570 0.167 0.000 2.378 337 I HA 0.282 4.453 4.170 0.002 0.000 0.291 337 I C -0.343 175.887 176.117 0.189 0.000 0.992 337 I CA -1.059 60.335 61.300 0.158 0.000 1.154 337 I CB 1.878 40.077 38.000 0.332 0.000 1.315 337 I HN -0.029 nan 8.210 nan 0.000 0.448 338 V N 6.673 126.630 119.914 0.072 0.000 2.347 338 V HA 0.285 4.406 4.120 0.002 0.000 0.280 338 V C -0.486 175.583 176.094 -0.041 0.000 1.021 338 V CA -0.585 61.730 62.300 0.025 0.000 0.847 338 V CB 1.118 32.920 31.823 -0.035 0.000 0.990 338 V HN 0.431 nan 8.190 nan 0.000 0.444 339 F N 4.351 124.111 119.950 -0.316 0.000 2.415 339 F HA 0.624 5.151 4.527 0.001 0.000 0.348 339 F C -0.130 175.456 175.800 -0.357 0.000 1.119 339 F CA -0.576 57.109 58.000 -0.524 0.000 1.069 339 F CB 1.364 39.634 39.000 -1.217 0.000 1.124 339 F HN 0.512 nan 8.300 nan 0.000 0.472 340 D N 8.399 128.194 120.400 -1.009 0.000 2.438 340 D HA 0.342 4.983 4.640 0.002 0.000 0.257 340 D C -2.937 172.822 176.300 -0.902 0.000 1.148 340 D CA -2.398 51.162 54.000 -0.733 0.000 0.902 340 D CB 1.497 42.029 40.800 -0.447 0.000 1.062 340 D HN 0.152 nan 8.370 nan 0.000 0.518 341 P HA 0.136 nan 4.420 nan 0.000 0.280 341 P C -0.052 177.088 177.300 -0.267 0.000 1.386 341 P CA -0.501 62.280 63.100 -0.533 0.000 0.899 341 P CB 0.934 32.498 31.700 -0.227 0.000 1.098 342 V N 3.715 123.493 119.914 -0.226 0.000 2.071 342 V HA 0.589 4.710 4.120 0.002 0.000 0.254 342 V C 1.107 177.159 176.094 -0.069 0.000 1.456 342 V CA 0.321 62.543 62.300 -0.131 0.000 1.383 342 V CB -0.918 30.835 31.823 -0.117 0.000 1.433 342 V HN 0.860 nan 8.190 nan 0.000 0.499 347 T N -2.890 111.670 114.554 0.010 0.000 2.982 347 T HA 0.506 4.857 4.350 0.002 0.000 0.321 347 T C 0.241 174.949 174.700 0.013 0.000 1.229 347 T CA 0.257 62.364 62.100 0.011 0.000 1.044 347 T CB 1.871 70.745 68.868 0.011 0.000 1.184 347 T HN 0.034 nan 8.240 nan 0.000 0.477 348 E N 1.611 121.819 120.200 0.013 0.000 2.114 348 E HA -0.150 4.201 4.350 0.002 0.000 0.199 348 E C 1.736 178.345 176.600 0.016 0.000 1.008 348 E CA 2.052 58.461 56.400 0.014 0.000 0.810 348 E CB -0.377 29.330 29.700 0.013 0.000 0.739 348 E HN 0.829 nan 8.360 nan 0.000 0.456 349 T N 0.081 114.644 114.554 0.016 0.000 2.867 349 T HA -0.070 4.281 4.350 0.002 0.000 0.268 349 T C 1.938 176.651 174.700 0.020 0.000 1.057 349 T CA 0.862 62.973 62.100 0.019 0.000 1.136 349 T CB -0.021 68.859 68.868 0.020 0.000 0.874 349 T HN 0.127 nan 8.240 nan 0.000 0.466 350 R N 0.100 120.610 120.500 0.017 0.000 2.119 350 R HA 0.125 4.466 4.340 0.002 0.000 0.222 350 R C 2.335 178.646 176.300 0.018 0.000 1.088 350 R CA 0.553 56.663 56.100 0.017 0.000 0.984 350 R CB -0.367 29.939 30.300 0.010 0.000 0.884 350 R HN 0.248 nan 8.270 nan 0.000 0.447 351 L N 0.783 122.016 121.223 0.017 0.000 2.079 351 L HA -0.177 4.164 4.340 0.002 0.000 0.210 351 L C 1.854 178.733 176.870 0.016 0.000 1.081 351 L CA 1.642 56.493 54.840 0.019 0.000 0.752 351 L CB -0.290 41.781 42.059 0.020 0.000 0.896 351 L HN 0.151 nan 8.230 nan 0.000 0.433 352 L N -0.904 120.329 121.223 0.016 0.000 2.056 352 L HA -0.159 4.182 4.340 0.002 0.000 0.207 352 L C 2.497 179.370 176.870 0.005 0.000 1.078 352 L CA 1.703 56.551 54.840 0.013 0.000 0.749 352 L CB -1.095 40.976 42.059 0.019 0.000 0.901 352 L HN 0.437 nan 8.230 nan 0.000 0.433 353 L N 0.075 121.306 121.223 0.014 0.000 2.072 353 L HA -0.128 4.213 4.340 0.002 0.000 0.205 353 L C 2.179 179.048 176.870 -0.003 0.000 1.079 353 L CA 1.552 56.401 54.840 0.015 0.000 0.752 353 L CB -0.716 41.365 42.059 0.037 0.000 0.906 353 L HN 0.193 nan 8.230 nan 0.000 0.436 354 N N 0.515 119.228 118.700 0.021 0.000 2.058 354 N HA -0.196 4.545 4.740 0.002 0.000 0.191 354 N C 1.659 177.134 175.510 -0.060 0.000 1.037 354 N CA 1.980 55.058 53.050 0.047 0.000 0.848 354 N CB -0.618 37.916 38.487 0.078 0.000 1.021 354 N HN 0.534 nan 8.380 nan 0.000 0.422 355 N N 0.417 119.087 118.700 -0.050 0.000 2.205 355 N HA -0.138 4.603 4.740 0.002 0.000 0.186 355 N C 1.629 177.056 175.510 -0.139 0.000 1.015 355 N CA 0.672 53.681 53.050 -0.068 0.000 0.862 355 N CB 0.017 38.494 38.487 -0.018 0.000 0.986 355 N HN 0.289 nan 8.380 nan 0.000 0.429 356 K N 1.247 121.546 120.400 -0.168 0.000 2.097 356 K HA -0.059 4.262 4.320 0.002 0.000 0.205 356 K C 1.811 177.982 176.600 -0.716 0.000 1.050 356 K CA 0.802 56.911 56.287 -0.298 0.000 0.938 356 K CB 0.044 32.436 32.500 -0.180 0.000 0.718 356 K HN 0.161 nan 8.250 nan 0.000 0.442 357 L N 0.748 121.628 121.223 -0.572 0.000 2.217 357 L HA -0.095 4.246 4.340 0.002 0.000 0.211 357 L C 1.837 178.436 176.870 -0.451 0.000 1.107 357 L CA 0.593 55.042 54.840 -0.651 0.000 0.783 357 L CB -0.089 41.839 42.059 -0.218 0.000 0.919 357 L HN 0.207 nan 8.230 nan 0.000 0.442 358 L N -0.490 120.519 121.223 -0.358 0.000 2.599 358 L HA -0.037 4.304 4.340 0.002 0.000 0.230 358 L C 2.060 178.877 176.870 -0.087 0.000 1.141 358 L CA 0.738 55.470 54.840 -0.179 0.000 0.877 358 L CB -0.415 41.470 42.059 -0.289 0.000 1.009 358 L HN 0.329 nan 8.230 nan 0.000 0.447 359 T N -5.200 109.261 114.554 -0.155 0.000 3.054 359 T HA 0.122 4.473 4.350 0.002 0.000 0.255 359 T C 1.353 176.201 174.700 0.247 0.000 1.035 359 T CA -0.054 62.091 62.100 0.075 0.000 0.941 359 T CB -0.209 68.724 68.868 0.108 0.000 1.026 359 T HN 0.209 nan 8.240 nan 0.000 0.533 360 F N 1.552 121.503 119.950 0.001 0.000 2.335 360 F HA 0.430 4.958 4.527 0.002 0.000 0.296 360 F C 1.814 177.518 175.800 -0.161 0.000 1.091 360 F CA -0.051 57.912 58.000 -0.060 0.000 1.399 360 F CB 0.368 39.350 39.000 -0.029 0.000 1.067 360 F HN 0.497 nan 8.300 nan 0.000 0.520 361 G N -1.022 107.710 108.800 -0.112 0.000 2.664 361 G HA2 0.310 4.271 3.960 0.002 0.000 0.303 361 G HA3 0.310 4.271 3.960 0.002 0.000 0.303 361 G C -1.911 172.711 174.900 -0.463 0.000 1.243 361 G CA -0.404 44.539 45.100 -0.262 0.000 0.826 361 G HN -0.232 nan 8.290 nan 0.000 0.498 362 Q N 0.095 119.617 119.800 -0.463 0.000 2.325 362 Q HA 0.545 4.886 4.340 0.002 0.000 0.270 362 Q C -1.584 174.082 176.000 -0.557 0.000 1.020 362 Q CA -0.502 55.020 55.803 -0.469 0.000 0.785 362 Q CB 1.587 30.107 28.738 -0.363 0.000 1.259 362 Q HN 0.354 nan 8.270 nan 0.000 0.452 363 F N 0.634 120.476 119.950 -0.179 0.000 2.404 363 F HA 0.222 4.749 4.527 0.001 0.000 0.339 363 F C 1.726 177.509 175.800 -0.028 0.000 1.105 363 F CA -0.315 57.641 58.000 -0.074 0.000 1.087 363 F CB 1.458 40.426 39.000 -0.052 0.000 1.143 363 F HN 0.478 nan 8.300 nan 0.000 0.491 364 S N 0.684 116.583 115.700 0.331 0.000 2.382 364 S HA -0.139 4.332 4.470 0.002 0.000 0.228 364 S C 0.282 175.051 174.600 0.282 0.000 1.027 364 S CA 0.628 59.061 58.200 0.389 0.000 0.991 364 S CB -0.043 63.353 63.200 0.328 0.000 0.823 364 S HN 0.686 nan 8.310 nan 0.000 0.469 365 C N 1.029 120.468 119.300 0.232 0.000 2.752 365 C HA 0.623 5.084 4.460 0.002 0.000 0.360 365 C C -1.284 173.772 174.990 0.109 0.000 1.081 365 C CA -1.156 57.960 59.018 0.163 0.000 1.272 365 C CB -0.090 27.722 27.740 0.119 0.000 1.754 365 C HN 0.418 nan 8.230 nan 0.000 0.483 366 I N 5.595 126.224 120.570 0.099 0.000 2.330 366 I HA 0.400 4.571 4.170 0.002 0.000 0.289 366 I C -0.068 176.064 176.117 0.024 0.000 1.001 366 I CA -0.054 61.278 61.300 0.052 0.000 1.193 366 I CB 1.081 39.120 38.000 0.065 0.000 1.345 366 I HN 0.561 nan 8.210 nan 0.000 0.461 367 K N 5.844 126.214 120.400 -0.051 0.000 2.339 367 K HA 0.720 5.041 4.320 0.002 0.000 0.264 367 K C -0.526 176.021 176.600 -0.087 0.000 0.986 367 K CA -0.349 55.901 56.287 -0.061 0.000 0.866 367 K CB 1.578 34.019 32.500 -0.099 0.000 1.103 367 K HN 0.801 nan 8.250 nan 0.000 0.441 368 G N 2.205 110.986 108.800 -0.031 0.000 2.766 368 G HA2 0.311 4.272 3.960 0.002 0.000 0.288 368 G HA3 0.311 4.272 3.960 0.002 0.000 0.288 368 G C -1.361 173.545 174.900 0.010 0.000 1.408 368 G CA -0.887 44.195 45.100 -0.030 0.000 0.852 368 G HN 0.729 nan 8.290 nan 0.000 0.487 369 N N -2.085 116.623 118.700 0.013 0.000 2.592 369 N HA 0.387 5.128 4.740 0.002 0.000 0.292 369 N C 1.578 177.123 175.510 0.058 0.000 1.260 369 N CA 0.198 53.274 53.050 0.043 0.000 0.910 369 N CB 1.043 39.550 38.487 0.033 0.000 1.257 369 N HN 0.533 nan 8.380 nan 0.000 0.569 370 S N -0.215 115.530 115.700 0.074 0.000 2.378 370 S HA -0.289 4.182 4.470 0.002 0.000 0.229 370 S C 1.675 176.308 174.600 0.054 0.000 1.052 370 S CA 1.892 60.138 58.200 0.077 0.000 1.084 370 S CB -1.299 61.949 63.200 0.079 0.000 0.950 370 S HN 0.558 nan 8.310 nan 0.000 0.440 371 S N 2.339 118.064 115.700 0.041 0.000 2.343 371 S HA -0.136 4.335 4.470 0.002 0.000 0.219 371 S C 2.024 176.642 174.600 0.029 0.000 1.033 371 S CA 1.542 59.760 58.200 0.031 0.000 1.014 371 S CB -0.586 62.628 63.200 0.022 0.000 0.915 371 S HN 0.740 nan 8.310 nan 0.000 0.435 372 E N 0.783 120.997 120.200 0.022 0.000 2.058 372 E HA -0.121 4.230 4.350 0.002 0.000 0.194 372 E C 1.952 178.573 176.600 0.035 0.000 0.997 372 E CA 1.006 57.415 56.400 0.015 0.000 0.801 372 E CB -0.236 29.457 29.700 -0.011 0.000 0.746 372 E HN 0.329 nan 8.360 nan 0.000 0.450 373 I N 1.062 121.660 120.570 0.048 0.000 2.394 373 I HA -0.200 3.971 4.170 0.002 0.000 0.251 373 I C 2.305 178.462 176.117 0.067 0.000 1.136 373 I CA 1.133 62.474 61.300 0.069 0.000 1.425 373 I CB -0.696 37.355 38.000 0.085 0.000 1.079 373 I HN 0.184 nan 8.210 nan 0.000 0.425 374 L N 0.142 121.397 121.223 0.053 0.000 2.027 374 L HA -0.098 4.243 4.340 0.002 0.000 0.206 374 L C 2.662 179.559 176.870 0.045 0.000 1.074 374 L CA 1.541 56.407 54.840 0.043 0.000 0.745 374 L CB -1.144 40.935 42.059 0.034 0.000 0.898 374 L HN 0.244 nan 8.230 nan 0.000 0.433 375 G N -0.027 108.800 108.800 0.044 0.000 2.440 375 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 375 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 375 G C 1.663 176.602 174.900 0.066 0.000 1.154 375 G CA 0.523 45.650 45.100 0.045 0.000 0.767 375 G HN 0.198 nan 8.290 nan 0.000 0.552 376 L N 0.533 121.807 121.223 0.084 0.000 2.046 376 L HA -0.068 4.273 4.340 0.002 0.000 0.208 376 L C 3.343 180.315 176.870 0.170 0.000 1.077 376 L CA 1.064 55.988 54.840 0.141 0.000 0.747 376 L CB -0.240 41.905 42.059 0.144 0.000 0.896 376 L HN 0.326 nan 8.230 nan 0.000 0.432 377 A N -1.065 121.824 122.820 0.116 0.000 2.067 377 A HA -0.157 4.164 4.320 0.002 0.000 0.219 377 A C 0.958 178.572 177.584 0.050 0.000 1.158 377 A CA 0.942 53.027 52.037 0.081 0.000 0.661 377 A CB -0.137 18.897 19.000 0.056 0.000 0.801 377 A HN 0.554 nan 8.150 nan 0.000 0.452 378 E N -3.308 116.923 120.200 0.051 0.000 2.399 378 E HA -0.163 4.188 4.350 0.002 0.000 0.273 378 E C 0.293 176.905 176.600 0.020 0.000 1.059 378 E CA 0.069 56.490 56.400 0.035 0.000 0.789 378 E CB -2.757 26.960 29.700 0.028 0.000 1.327 378 E HN 0.942 nan 8.360 nan 0.000 0.398 395 N N 0.635 119.307 118.700 -0.048 0.000 2.499 395 N HA 0.271 5.012 4.740 0.002 0.000 0.182 395 N C 1.239 176.641 175.510 -0.180 0.000 1.034 395 N CA 0.883 53.878 53.050 -0.092 0.000 0.882 395 N CB 0.006 38.412 38.487 -0.135 0.000 1.125 395 N HN 0.668 nan 8.380 nan 0.000 0.436 396 E N 0.116 120.230 120.200 -0.143 0.000 2.204 396 E HA -0.116 4.235 4.350 0.002 0.000 0.194 396 E C 1.441 177.948 176.600 -0.156 0.000 0.989 396 E CA 0.388 56.693 56.400 -0.159 0.000 0.824 396 E CB 0.086 29.724 29.700 -0.103 0.000 0.756 396 E HN 0.152 nan 8.360 nan 0.000 0.477 397 L N 0.983 122.137 121.223 -0.114 0.000 2.005 397 L HA -0.146 4.195 4.340 0.002 0.000 0.207 397 L C 2.039 178.846 176.870 -0.106 0.000 1.072 397 L CA 1.497 56.285 54.840 -0.087 0.000 0.744 397 L CB -0.439 41.592 42.059 -0.048 0.000 0.895 397 L HN 0.121 nan 8.230 nan 0.000 0.433 398 L N -0.847 120.307 121.223 -0.115 0.000 2.021 398 L HA -0.319 4.021 4.340 0.002 0.000 0.215 398 L C 2.574 179.297 176.870 -0.246 0.000 1.074 398 L CA 1.773 56.546 54.840 -0.111 0.000 0.760 398 L CB -0.642 41.404 42.059 -0.021 0.000 0.889 398 L HN 0.337 nan 8.230 nan 0.000 0.433 399 I N -0.594 119.688 120.570 -0.480 0.000 2.099 399 I HA -0.372 3.799 4.170 0.002 0.000 0.239 399 I C 2.700 178.695 176.117 -0.203 0.000 1.066 399 I CA 1.662 62.670 61.300 -0.486 0.000 1.324 399 I CB -0.464 37.232 38.000 -0.507 0.000 1.037 399 I HN 0.447 nan 8.210 nan 0.000 0.401 400 Q N 0.714 120.422 119.800 -0.154 0.000 2.226 400 Q HA -0.206 4.135 4.340 0.002 0.000 0.204 400 Q C 2.200 178.166 176.000 -0.056 0.000 0.975 400 Q CA 1.695 57.443 55.803 -0.092 0.000 0.866 400 Q CB 0.036 28.725 28.738 -0.082 0.000 0.915 400 Q HN 0.567 nan 8.270 nan 0.000 0.440 401 A N -0.335 122.457 122.820 -0.048 0.000 1.930 401 A HA -0.095 4.226 4.320 0.002 0.000 0.215 401 A C 2.129 179.733 177.584 0.033 0.000 1.176 401 A CA 1.549 53.584 52.037 -0.003 0.000 0.632 401 A CB -0.598 18.406 19.000 0.006 0.000 0.819 401 A HN 0.415 nan 8.150 nan 0.000 0.445 402 T N 0.281 114.853 114.554 0.030 0.000 2.867 402 T HA -0.102 4.249 4.350 0.002 0.000 0.268 402 T C 1.861 176.616 174.700 0.092 0.000 1.057 402 T CA 1.520 63.672 62.100 0.087 0.000 1.136 402 T CB -0.134 68.808 68.868 0.124 0.000 0.874 402 T HN 0.473 nan 8.240 nan 0.000 0.466 403 K N 0.710 121.139 120.400 0.049 0.000 2.062 403 K HA 0.085 4.406 4.320 0.002 0.000 0.205 403 K C 2.260 178.900 176.600 0.068 0.000 1.051 403 K CA 0.948 57.267 56.287 0.053 0.000 0.941 403 K CB -0.333 32.168 32.500 0.002 0.000 0.719 403 K HN 0.361 nan 8.250 nan 0.000 0.440 404 I N 0.875 121.467 120.570 0.036 0.000 2.226 404 I HA -0.266 3.905 4.170 0.002 0.000 0.245 404 I C 2.335 178.509 176.117 0.095 0.000 1.100 404 I CA 1.025 62.348 61.300 0.038 0.000 1.374 404 I CB -0.375 37.630 38.000 0.009 0.000 1.057 404 I HN -0.109 nan 8.210 nan 0.000 0.413 405 V N 0.995 120.984 119.914 0.124 0.000 2.358 405 V HA -0.271 3.850 4.120 0.002 0.000 0.246 405 V C 2.708 178.941 176.094 0.231 0.000 1.047 405 V CA 1.990 64.412 62.300 0.204 0.000 1.035 405 V CB -0.850 31.101 31.823 0.212 0.000 0.658 405 V HN 0.492 nan 8.190 nan 0.000 0.452 406 A N -0.639 122.294 122.820 0.189 0.000 1.873 406 A HA -0.221 4.100 4.320 0.002 0.000 0.215 406 A C 2.116 179.787 177.584 0.145 0.000 1.186 406 A CA 1.979 54.123 52.037 0.178 0.000 0.616 406 A CB -0.724 18.374 19.000 0.163 0.000 0.823 406 A HN 0.503 nan 8.150 nan 0.000 0.442 407 F N 0.583 120.530 119.950 -0.005 0.000 2.075 407 F HA -0.176 4.352 4.527 0.002 0.000 0.297 407 F C 2.260 177.981 175.800 -0.131 0.000 1.113 407 F CA 2.414 60.378 58.000 -0.059 0.000 1.218 407 F CB -0.212 38.750 39.000 -0.063 0.000 0.984 407 F HN 0.181 nan 8.300 nan 0.000 0.472 408 K N -0.214 120.206 120.400 0.033 0.000 2.015 408 K HA -0.262 4.059 4.320 0.002 0.000 0.216 408 K C 1.510 177.803 176.600 -0.511 0.000 1.052 408 K CA 2.380 58.493 56.287 -0.290 0.000 0.937 408 K CB -0.762 31.459 32.500 -0.465 0.000 0.719 408 K HN 0.477 nan 8.250 nan 0.000 0.446 409 Y N 0.973 121.230 120.300 -0.071 0.000 2.470 409 Y HA 0.214 4.765 4.550 0.002 0.000 0.284 409 Y C -0.388 175.414 175.900 -0.163 0.000 1.188 409 Y CA -0.462 57.582 58.100 -0.093 0.000 1.269 409 Y CB 0.409 38.867 38.460 -0.004 0.000 1.094 409 Y HN -0.118 nan 8.280 nan 0.000 0.518 410 K N 1.757 122.050 120.400 -0.179 0.000 4.838 410 K HA -0.220 4.101 4.320 0.002 0.000 0.300 410 K C -0.203 176.385 176.600 -0.020 0.000 0.861 410 K CA 1.206 57.346 56.287 -0.244 0.000 0.929 410 K CB -1.349 30.757 32.500 -0.656 0.000 1.772 410 K HN 0.483 nan 8.250 nan 0.000 0.422 411 T N -1.596 113.006 114.554 0.080 0.000 2.775 411 T HA 0.320 4.671 4.350 0.002 0.000 0.320 411 T C -1.018 173.794 174.700 0.188 0.000 1.597 411 T CA -0.527 61.669 62.100 0.160 0.000 1.022 411 T CB 1.406 70.371 68.868 0.161 0.000 1.485 411 T HN 0.011 nan 8.240 nan 0.000 0.494 412 V N 2.699 122.749 119.914 0.226 0.000 2.521 412 V HA 0.577 4.698 4.120 0.002 0.000 0.286 412 V C 0.802 177.018 176.094 0.204 0.000 1.034 412 V CA 0.110 62.556 62.300 0.243 0.000 1.045 412 V CB 0.368 32.354 31.823 0.273 0.000 0.974 412 V HN 1.018 nan 8.190 nan 0.000 0.480 413 A N 5.626 128.569 122.820 0.206 0.000 2.304 413 A HA 0.767 5.088 4.320 0.002 0.000 0.314 413 A C -0.686 177.002 177.584 0.173 0.000 1.187 413 A CA -0.503 51.638 52.037 0.174 0.000 0.810 413 A CB 1.266 20.371 19.000 0.175 0.000 1.183 413 A HN 0.632 nan 8.150 nan 0.000 0.487 414 V N 1.639 121.630 119.914 0.129 0.000 2.435 414 V HA 0.473 4.594 4.120 0.002 0.000 0.290 414 V C -0.075 176.086 176.094 0.112 0.000 1.030 414 V CA -0.619 61.751 62.300 0.117 0.000 0.881 414 V CB 1.208 33.069 31.823 0.063 0.000 0.983 414 V HN 1.002 nan 8.190 nan 0.000 0.445 415 C N 5.294 124.687 119.300 0.156 0.000 2.340 415 C HA 0.760 5.221 4.460 0.002 0.000 0.323 415 C C 0.531 175.603 174.990 0.137 0.000 1.260 415 C CA -0.249 58.867 59.018 0.164 0.000 1.464 415 C CB 0.387 28.278 27.740 0.253 0.000 2.156 415 C HN 1.032 nan 8.230 nan 0.000 0.476 416 T N 3.372 117.981 114.554 0.091 0.000 2.767 416 T HA 0.797 5.148 4.350 0.002 0.000 0.284 416 T C 0.295 175.044 174.700 0.082 0.000 0.973 416 T CA 0.044 62.184 62.100 0.067 0.000 0.996 416 T CB 1.491 70.391 68.868 0.052 0.000 0.927 416 T HN 1.308 nan 8.240 nan 0.000 0.456 417 G N 0.922 109.762 108.800 0.066 0.000 2.846 417 G HA2 0.604 4.565 3.960 0.002 0.000 0.299 417 G HA3 0.604 4.565 3.960 0.002 0.000 0.299 417 G C 0.593 175.525 174.900 0.054 0.000 1.242 417 G CA -0.036 45.119 45.100 0.092 0.000 0.800 417 G HN 0.706 nan 8.290 nan 0.000 0.538 418 E N -0.881 119.374 120.200 0.092 0.000 2.118 418 E HA 0.165 4.516 4.350 0.002 0.000 0.195 418 E C 0.512 177.001 176.600 -0.185 0.000 0.992 418 E CA 0.865 57.259 56.400 -0.010 0.000 0.804 418 E CB -0.392 29.344 29.700 0.061 0.000 0.741 418 E HN 0.331 nan 8.360 nan 0.000 0.458 419 F N 0.672 120.537 119.950 -0.142 0.000 2.422 419 F HA 0.452 4.980 4.527 0.002 0.000 0.333 419 F C -0.186 175.287 175.800 -0.545 0.000 1.095 419 F CA -1.095 56.682 58.000 -0.371 0.000 1.038 419 F CB 2.051 40.746 39.000 -0.507 0.000 1.156 419 F HN -0.079 nan 8.300 nan 0.000 0.483 420 D N 3.123 123.290 120.400 -0.389 0.000 2.344 420 D HA 0.286 4.927 4.640 0.002 0.000 0.239 420 D C -0.942 175.131 176.300 -0.378 0.000 1.064 420 D CA -0.150 53.674 54.000 -0.293 0.000 0.829 420 D CB 1.373 42.121 40.800 -0.087 0.000 1.129 420 D HN 0.163 nan 8.370 nan 0.000 0.506 421 F N 1.828 121.862 119.950 0.141 0.000 2.427 421 F HA 0.447 4.975 4.527 0.002 0.000 0.346 421 F C 0.315 176.195 175.800 0.132 0.000 1.120 421 F CA -1.051 57.030 58.000 0.135 0.000 1.033 421 F CB 1.060 40.131 39.000 0.118 0.000 1.126 421 F HN 0.055 nan 8.300 nan 0.000 0.462 422 I N 3.126 123.883 120.570 0.312 0.000 2.378 422 I HA 0.647 4.818 4.170 0.002 0.000 0.291 422 I C -0.194 176.164 176.117 0.402 0.000 0.992 422 I CA -0.661 60.817 61.300 0.297 0.000 1.154 422 I CB 1.569 39.685 38.000 0.194 0.000 1.315 422 I HN 0.651 nan 8.210 nan 0.000 0.448 423 A N 3.861 126.891 122.820 0.349 0.000 2.365 423 A HA 0.701 5.022 4.320 0.002 0.000 0.318 423 A C -1.217 176.479 177.584 0.187 0.000 1.091 423 A CA -0.552 51.636 52.037 0.251 0.000 0.763 423 A CB 1.170 20.269 19.000 0.165 0.000 1.248 423 A HN 0.603 nan 8.150 nan 0.000 0.442 424 D N 1.824 122.167 120.400 -0.095 0.000 2.329 424 D HA 0.500 5.141 4.640 0.002 0.000 0.232 424 D C 0.607 176.880 176.300 -0.045 0.000 1.088 424 D CA 0.241 54.140 54.000 -0.167 0.000 0.835 424 D CB 1.418 41.784 40.800 -0.723 0.000 1.078 424 D HN 0.539 nan 8.370 nan 0.000 0.495 425 G N 1.998 110.831 108.800 0.056 0.000 3.993 425 G HA2 0.002 3.963 3.960 0.002 0.000 0.294 425 G HA3 0.002 3.963 3.960 0.002 0.000 0.294 425 G C 1.146 176.065 174.900 0.031 0.000 1.043 425 G CA 0.218 45.359 45.100 0.068 0.000 0.839 425 G HN 0.535 nan 8.290 nan 0.000 0.516 426 T N -0.984 113.632 114.554 0.103 0.000 2.896 426 T HA 0.044 4.395 4.350 0.002 0.000 0.263 426 T C 1.580 176.408 174.700 0.214 0.000 1.050 426 T CA 0.740 62.976 62.100 0.227 0.000 1.140 426 T CB -0.154 68.898 68.868 0.307 0.000 0.877 426 T HN 0.624 nan 8.240 nan 0.000 0.457 427 I N 1.725 122.365 120.570 0.117 0.000 6.100 427 I HA -0.256 3.915 4.170 0.002 0.000 0.126 427 I C 0.161 176.358 176.117 0.134 0.000 1.820 427 I CA 0.808 62.174 61.300 0.111 0.000 2.045 427 I CB -2.316 35.745 38.000 0.103 0.000 3.435 427 I HN 0.536 nan 8.210 nan 0.000 0.171 428 E N -0.864 119.403 120.200 0.111 0.000 2.722 428 E HA -0.273 4.078 4.350 0.002 0.000 0.265 428 E C 1.106 177.755 176.600 0.082 0.000 1.081 428 E CA 0.788 57.231 56.400 0.071 0.000 0.781 428 E CB -1.649 28.077 29.700 0.044 0.000 1.372 428 E HN 1.217 nan 8.360 nan 0.000 0.423 429 G N 0.480 109.382 108.800 0.170 0.000 2.273 429 G HA2 -0.343 3.618 3.960 0.002 0.000 0.280 429 G HA3 -0.343 3.618 3.960 0.002 0.000 0.280 429 G C 0.017 175.012 174.900 0.159 0.000 1.047 429 G CA 0.709 45.875 45.100 0.109 0.000 0.869 429 G HN 0.073 nan 8.290 nan 0.000 0.502 430 K N -0.174 120.377 120.400 0.251 0.000 2.201 430 K HA 0.584 4.904 4.320 0.002 0.000 0.278 430 K C 0.150 176.956 176.600 0.344 0.000 1.027 430 K CA -0.422 55.968 56.287 0.172 0.000 0.909 430 K CB 1.197 33.762 32.500 0.109 0.000 1.062 430 K HN 0.633 nan 8.250 nan 0.000 0.465 431 Y N -1.868 118.539 120.300 0.179 0.000 2.638 431 Y HA 0.693 5.244 4.550 0.002 0.000 0.339 431 Y C -0.451 175.507 175.900 0.097 0.000 1.084 431 Y CA -1.178 57.023 58.100 0.168 0.000 1.068 431 Y CB 1.707 40.300 38.460 0.221 0.000 1.294 431 Y HN 0.573 nan 8.280 nan 0.000 0.480 432 S N 0.754 116.608 115.700 0.256 0.000 2.622 432 S HA 0.477 4.948 4.470 0.002 0.000 0.275 432 S C -1.889 172.805 174.600 0.156 0.000 1.112 432 S CA -1.167 57.120 58.200 0.144 0.000 0.837 432 S CB 0.471 63.702 63.200 0.051 0.000 1.082 432 S HN 0.967 nan 8.310 nan 0.000 0.456 433 L N 3.271 124.570 121.223 0.126 0.000 2.416 433 L HA 0.319 4.660 4.340 0.002 0.000 0.272 433 L C 1.561 178.480 176.870 0.081 0.000 1.161 433 L CA 0.458 55.361 54.840 0.105 0.000 0.845 433 L CB 0.747 42.865 42.059 0.099 0.000 1.119 433 L HN 1.398 nan 8.230 nan 0.000 0.464 434 S N -0.304 115.437 115.700 0.068 0.000 2.879 434 S HA -0.385 4.086 4.470 0.002 0.000 0.280 434 S C 1.589 176.220 174.600 0.051 0.000 1.317 434 S CA 1.765 59.996 58.200 0.052 0.000 1.310 434 S CB -1.566 61.667 63.200 0.056 0.000 1.616 434 S HN 0.872 nan 8.310 nan 0.000 0.717 435 K N 1.053 121.489 120.400 0.060 0.000 1.978 435 K HA 0.271 4.592 4.320 0.002 0.000 0.214 435 K C 2.585 179.216 176.600 0.052 0.000 1.049 435 K CA 2.189 58.509 56.287 0.056 0.000 0.939 435 K CB -1.575 30.961 32.500 0.059 0.000 0.721 435 K HN 1.106 nan 8.250 nan 0.000 0.441 436 G N -1.524 107.312 108.800 0.060 0.000 2.763 436 G HA2 0.231 4.192 3.960 0.002 0.000 0.205 436 G HA3 0.231 4.192 3.960 0.002 0.000 0.205 436 G C 1.041 175.993 174.900 0.087 0.000 1.137 436 G CA 0.996 46.139 45.100 0.072 0.000 0.839 436 G HN 0.592 nan 8.290 nan 0.000 0.596 437 T N 0.719 115.330 114.554 0.096 0.000 2.936 437 T HA 0.322 4.673 4.350 0.002 0.000 0.282 437 T C 0.055 174.806 174.700 0.085 0.000 1.003 437 T CA -0.694 61.470 62.100 0.106 0.000 1.005 437 T CB 0.818 69.779 68.868 0.156 0.000 1.097 437 T HN 0.021 nan 8.240 nan 0.000 0.532 438 N N 1.834 120.581 118.700 0.078 0.000 3.085 438 N HA 0.125 4.866 4.740 0.002 0.000 0.313 438 N C 1.318 176.860 175.510 0.053 0.000 1.277 438 N CA 0.777 53.862 53.050 0.057 0.000 1.150 438 N CB -0.724 37.792 38.487 0.049 0.000 1.437 438 N HN 0.917 nan 8.380 nan 0.000 0.558 439 G N -0.238 108.596 108.800 0.056 0.000 2.205 439 G HA2 -0.332 3.629 3.960 0.002 0.000 0.269 439 G HA3 -0.332 3.629 3.960 0.002 0.000 0.269 439 G C 0.343 175.267 174.900 0.040 0.000 0.977 439 G CA 0.704 45.828 45.100 0.040 0.000 0.652 439 G HN 0.404 nan 8.290 nan 0.000 0.539 440 T N 1.455 116.054 114.554 0.076 0.000 2.784 440 T HA 0.464 4.815 4.350 0.002 0.000 0.291 440 T C 0.782 175.523 174.700 0.069 0.000 0.942 440 T CA 0.789 62.943 62.100 0.089 0.000 1.161 440 T CB 1.144 70.102 68.868 0.150 0.000 0.885 440 T HN 1.052 nan 8.240 nan 0.000 0.534 441 S N 2.613 118.263 115.700 -0.083 0.000 2.739 441 S HA 0.385 4.856 4.470 0.002 0.000 0.306 441 S C 1.533 175.815 174.600 -0.531 0.000 1.115 441 S CA -0.937 57.063 58.200 -0.333 0.000 0.985 441 S CB 1.062 64.123 63.200 -0.233 0.000 1.133 441 S HN 0.273 nan 8.310 nan 0.000 0.541 442 V N 1.931 121.337 119.914 -0.847 0.000 2.370 442 V HA -0.155 3.966 4.120 0.002 0.000 0.252 442 V C 2.575 178.513 176.094 -0.259 0.000 1.068 442 V CA 2.301 64.232 62.300 -0.615 0.000 1.061 442 V CB -1.043 30.505 31.823 -0.459 0.000 0.656 442 V HN 0.835 nan 8.190 nan 0.000 0.455 443 E N 0.974 121.046 120.200 -0.213 0.000 2.153 443 E HA -0.165 4.185 4.350 0.002 0.000 0.194 443 E C 1.190 177.743 176.600 -0.078 0.000 0.988 443 E CA 1.454 57.781 56.400 -0.122 0.000 0.811 443 E CB -0.363 29.273 29.700 -0.107 0.000 0.746 443 E HN 0.935 nan 8.360 nan 0.000 0.466 444 D N 0.063 120.419 120.400 -0.073 0.000 2.593 444 D HA 0.111 4.752 4.640 0.002 0.000 0.241 444 D C 0.885 177.179 176.300 -0.011 0.000 1.257 444 D CA -0.376 53.604 54.000 -0.034 0.000 0.828 444 D CB -0.850 39.933 40.800 -0.029 0.000 1.049 444 D HN 0.210 nan 8.370 nan 0.000 0.490 445 I N -2.477 118.090 120.570 -0.005 0.000 2.612 445 I HA 0.502 4.673 4.170 0.002 0.000 0.295 445 I C -2.274 173.835 176.117 -0.013 0.000 1.011 445 I CA -2.341 58.964 61.300 0.008 0.000 1.326 445 I CB 0.862 38.898 38.000 0.060 0.000 1.427 445 I HN -0.309 nan 8.210 nan 0.000 0.537 446 P HA 0.065 nan 4.420 nan 0.000 0.271 446 P C -0.964 176.338 177.300 0.002 0.000 1.233 446 P CA -0.124 62.938 63.100 -0.063 0.000 0.764 446 P CB 0.626 32.175 31.700 -0.251 0.000 0.825 447 C N 5.368 124.754 119.300 0.142 0.000 2.397 447 C HA 0.556 5.017 4.460 0.002 0.000 0.325 447 C C 0.335 175.494 174.990 0.282 0.000 1.201 447 C CA -0.322 58.829 59.018 0.220 0.000 1.377 447 C CB 0.302 28.132 27.740 0.150 0.000 2.038 447 C HN 0.562 nan 8.230 nan 0.000 0.457 448 V N 3.515 123.624 119.914 0.325 0.000 3.369 448 V HA 1.047 5.168 4.120 0.002 0.000 0.301 448 V C 0.018 176.287 176.094 0.292 0.000 1.184 448 V CA -0.234 62.208 62.300 0.235 0.000 1.013 448 V CB 1.451 33.356 31.823 0.137 0.000 1.230 448 V HN 1.523 nan 8.190 nan 0.000 0.464 449 A N 0.082 123.032 122.820 0.216 0.000 2.491 449 A HA 0.725 5.046 4.320 0.002 0.000 0.293 449 A C -1.233 176.405 177.584 0.089 0.000 1.047 449 A CA -0.399 51.761 52.037 0.204 0.000 0.735 449 A CB 1.607 20.844 19.000 0.396 0.000 1.281 449 A HN 1.211 nan 8.150 nan 0.000 0.398 450 V N 2.976 122.885 119.914 -0.009 0.000 2.370 450 V HA 0.640 4.761 4.120 0.002 0.000 0.283 450 V C -0.508 175.516 176.094 -0.117 0.000 1.023 450 V CA -0.153 62.128 62.300 -0.032 0.000 0.857 450 V CB 1.291 33.099 31.823 -0.023 0.000 0.985 450 V HN 1.065 nan 8.190 nan 0.000 0.443 451 E N 4.190 124.302 120.200 -0.146 0.000 2.393 451 E HA 0.875 5.226 4.350 0.002 0.000 0.273 451 E C -0.359 176.104 176.600 -0.227 0.000 0.918 451 E CA -0.742 55.451 56.400 -0.346 0.000 0.773 451 E CB 2.138 31.367 29.700 -0.784 0.000 1.275 451 E HN 0.539 nan 8.360 nan 0.000 0.451 452 A N 0.996 123.669 122.820 -0.246 0.000 2.515 452 A HA 0.703 5.024 4.320 0.002 0.000 0.253 452 A C 0.711 178.209 177.584 -0.143 0.000 0.863 452 A CA 0.179 52.128 52.037 -0.146 0.000 1.124 452 A CB -0.538 18.402 19.000 -0.099 0.000 1.214 452 A HN 1.519 nan 8.150 nan 0.000 0.470 453 G N 0.648 109.326 108.800 -0.204 0.000 2.757 453 G HA2 0.024 3.985 3.960 0.002 0.000 0.638 453 G HA3 0.024 3.985 3.960 0.002 0.000 0.638 453 G C -2.587 172.237 174.900 -0.127 0.000 1.344 453 G CA -0.388 44.624 45.100 -0.147 0.000 0.855 453 G HN 0.572 nan 8.290 nan 0.000 0.537 454 P HA 0.660 nan 4.420 nan 0.000 0.272 454 P C 0.042 177.314 177.300 -0.046 0.000 1.223 454 P CA -0.002 63.067 63.100 -0.052 0.000 0.784 454 P CB 0.973 32.657 31.700 -0.027 0.000 0.923 466 C N 1.765 121.057 119.300 -0.013 0.000 2.576 466 C HA 0.340 4.801 4.460 0.002 0.000 0.267 466 C C 2.922 177.786 174.990 -0.210 0.000 1.364 466 C CA 1.062 59.981 59.018 -0.166 0.000 1.723 466 C CB -1.298 26.274 27.740 -0.280 0.000 1.778 466 C HN 0.553 nan 8.230 nan 0.000 0.572 467 S N 1.168 116.729 115.700 -0.232 0.000 2.387 467 S HA -0.131 4.340 4.470 0.002 0.000 0.226 467 S C 1.728 176.001 174.600 -0.544 0.000 1.026 467 S CA 0.901 58.882 58.200 -0.364 0.000 0.972 467 S CB -0.282 62.841 63.200 -0.128 0.000 0.814 467 S HN 0.614 nan 8.310 nan 0.000 0.477 468 L N 2.500 123.196 121.223 -0.879 0.000 2.083 468 L HA 0.043 4.384 4.340 0.002 0.000 0.209 468 L C 2.189 178.827 176.870 -0.387 0.000 1.083 468 L CA 1.956 56.272 54.840 -0.875 0.000 0.752 468 L CB -1.391 40.187 42.059 -0.801 0.000 0.899 468 L HN 0.277 nan 8.230 nan 0.000 0.433 469 G N -1.130 107.496 108.800 -0.290 0.000 2.491 469 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 469 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 469 G C 1.549 176.368 174.900 -0.134 0.000 1.180 469 G CA 1.055 46.042 45.100 -0.188 0.000 0.774 469 G HN 0.503 nan 8.290 nan 0.000 0.562 470 S N -0.031 115.602 115.700 -0.111 0.000 2.423 470 S HA -0.075 4.396 4.470 0.002 0.000 0.231 470 S C 2.435 177.004 174.600 -0.052 0.000 1.014 470 S CA 1.569 59.761 58.200 -0.013 0.000 0.965 470 S CB -0.279 62.954 63.200 0.055 0.000 0.785 470 S HN 0.460 nan 8.310 nan 0.000 0.495 471 T N 2.685 117.173 114.554 -0.111 0.000 2.698 471 T HA 0.114 4.465 4.350 0.002 0.000 0.260 471 T C 1.773 176.446 174.700 -0.046 0.000 1.044 471 T CA 0.890 62.951 62.100 -0.065 0.000 1.149 471 T CB -0.426 68.404 68.868 -0.063 0.000 0.864 471 T HN 0.278 nan 8.240 nan 0.000 0.419 472 I N 1.686 122.214 120.570 -0.070 0.000 2.181 472 I HA -0.314 3.857 4.170 0.002 0.000 0.247 472 I C 2.813 178.918 176.117 -0.020 0.000 1.081 472 I CA 1.430 62.708 61.300 -0.037 0.000 1.340 472 I CB -0.472 37.500 38.000 -0.047 0.000 1.036 472 I HN 0.220 nan 8.210 nan 0.000 0.417 473 A N -0.420 122.378 122.820 -0.038 0.000 1.898 473 A HA -0.209 4.112 4.320 0.002 0.000 0.216 473 A C 2.376 179.951 177.584 -0.015 0.000 1.181 473 A CA 1.762 53.777 52.037 -0.036 0.000 0.620 473 A CB -1.091 17.857 19.000 -0.087 0.000 0.819 473 A HN 0.571 nan 8.150 nan 0.000 0.442 474 C N -0.614 118.679 119.300 -0.011 0.000 2.446 474 C HA -0.014 4.447 4.460 0.002 0.000 0.279 474 C C 2.794 177.791 174.990 0.011 0.000 1.366 474 C CA 0.946 59.965 59.018 0.002 0.000 1.763 474 C CB -0.981 26.763 27.740 0.006 0.000 1.929 474 C HN 0.556 nan 8.230 nan 0.000 0.509 475 M N 0.399 120.009 119.600 0.017 0.000 2.160 475 M HA 0.065 4.546 4.480 0.002 0.000 0.264 475 M C 2.001 178.323 176.300 0.037 0.000 1.073 475 M CA 1.555 56.871 55.300 0.027 0.000 1.142 475 M CB -1.150 31.471 32.600 0.034 0.000 1.358 475 M HN 0.307 nan 8.290 nan 0.000 0.422 476 I N 0.068 120.662 120.570 0.041 0.000 2.493 476 I HA -0.156 4.015 4.170 0.002 0.000 0.254 476 I C 2.460 178.620 176.117 0.071 0.000 1.160 476 I CA 1.046 62.380 61.300 0.058 0.000 1.445 476 I CB -0.897 37.141 38.000 0.064 0.000 1.086 476 I HN 0.318 nan 8.210 nan 0.000 0.433 477 G N 0.745 109.582 108.800 0.062 0.000 2.404 477 G HA2 -0.158 3.803 3.960 0.002 0.000 0.215 477 G HA3 -0.158 3.803 3.960 0.002 0.000 0.215 477 G C 1.671 176.645 174.900 0.124 0.000 1.174 477 G CA 0.726 45.881 45.100 0.091 0.000 0.780 477 G HN 0.475 nan 8.290 nan 0.000 0.537 478 G N -0.364 108.456 108.800 0.033 0.000 2.744 478 G HA2 0.096 4.057 3.960 0.002 0.000 0.211 478 G HA3 0.096 4.057 3.960 0.002 0.000 0.211 478 G C 0.804 175.708 174.900 0.007 0.000 1.143 478 G CA -0.119 44.938 45.100 -0.072 0.000 0.788 478 G HN 0.283 nan 8.290 nan 0.000 0.534 479 Q N 1.025 120.877 119.800 0.087 0.000 2.330 479 Q HA 0.185 4.526 4.340 0.002 0.000 0.279 479 Q C -2.142 173.951 176.000 0.156 0.000 1.024 479 Q CA -1.133 54.728 55.803 0.096 0.000 0.900 479 Q CB 0.993 29.777 28.738 0.077 0.000 1.221 479 Q HN 0.196 nan 8.270 nan 0.000 0.396 480 P HA 0.145 nan 4.420 nan 0.000 0.281 480 P C 0.472 177.802 177.300 0.050 0.000 1.281 480 P CA -0.452 62.715 63.100 0.111 0.000 0.811 480 P CB 0.609 32.357 31.700 0.081 0.000 1.154 481 S N -0.468 115.246 115.700 0.022 0.000 2.462 481 S HA -0.182 4.289 4.470 0.002 0.000 0.243 481 S C 0.836 175.437 174.600 0.001 0.000 1.003 481 S CA 1.582 59.780 58.200 -0.004 0.000 0.970 481 S CB -0.725 62.467 63.200 -0.014 0.000 0.762 481 S HN 0.442 nan 8.310 nan 0.000 0.510 482 E N 0.350 120.559 120.200 0.016 0.000 2.481 482 E HA 0.305 4.656 4.350 0.002 0.000 0.198 482 E C 1.110 177.728 176.600 0.030 0.000 1.027 482 E CA 0.225 56.636 56.400 0.018 0.000 0.900 482 E CB -0.087 29.624 29.700 0.018 0.000 0.993 482 E HN 0.416 nan 8.360 nan 0.000 0.482 483 G N 1.113 109.935 108.800 0.036 0.000 2.479 483 G HA2 0.116 4.076 3.960 0.002 0.000 0.275 483 G HA3 0.116 4.076 3.960 0.002 0.000 0.275 483 G C -0.366 174.572 174.900 0.064 0.000 1.421 483 G CA -0.340 44.791 45.100 0.052 0.000 1.059 483 G HN 0.246 nan 8.290 nan 0.000 0.535 484 N N -2.106 116.646 118.700 0.087 0.000 2.578 484 N HA 0.184 4.925 4.740 0.002 0.000 0.282 484 N C 0.510 176.080 175.510 0.101 0.000 1.119 484 N CA -0.621 52.490 53.050 0.101 0.000 0.948 484 N CB 1.533 40.126 38.487 0.177 0.000 1.546 484 N HN 0.285 nan 8.380 nan 0.000 0.525 485 L N 3.713 124.984 121.223 0.081 0.000 1.989 485 L HA 0.097 4.438 4.340 0.002 0.000 0.211 485 L C 1.587 178.538 176.870 0.135 0.000 1.071 485 L CA 1.875 56.776 54.840 0.102 0.000 0.749 485 L CB -0.734 41.387 42.059 0.103 0.000 0.890 485 L HN 0.781 nan 8.230 nan 0.000 0.431 486 F N -0.911 119.019 119.950 -0.033 0.000 2.333 486 F HA -0.192 4.336 4.527 0.002 0.000 0.300 486 F C 2.358 178.113 175.800 -0.075 0.000 1.083 486 F CA 1.493 59.453 58.000 -0.067 0.000 1.395 486 F CB -0.285 38.639 39.000 -0.126 0.000 1.056 486 F HN 0.295 nan 8.300 nan 0.000 0.529 487 H N -0.647 118.386 119.070 -0.062 0.000 2.415 487 H HA 0.228 4.784 4.556 0.002 0.000 0.297 487 H C 2.413 177.677 175.328 -0.107 0.000 1.048 487 H CA 0.975 56.933 56.048 -0.150 0.000 1.365 487 H CB -0.796 28.944 29.762 -0.038 0.000 1.421 487 H HN 0.323 nan 8.280 nan 0.000 0.533 488 A N 0.776 123.645 122.820 0.082 0.000 1.908 488 A HA -0.127 4.194 4.320 0.002 0.000 0.218 488 A C 2.720 180.317 177.584 0.021 0.000 1.181 488 A CA 1.773 53.843 52.037 0.055 0.000 0.627 488 A CB -0.811 18.227 19.000 0.064 0.000 0.818 488 A HN 0.210 nan 8.150 nan 0.000 0.445 489 V N -0.572 119.337 119.914 -0.008 0.000 2.379 489 V HA -0.176 3.945 4.120 0.002 0.000 0.245 489 V C 2.555 178.616 176.094 -0.056 0.000 1.044 489 V CA 1.711 64.002 62.300 -0.015 0.000 1.036 489 V CB -0.576 31.261 31.823 0.023 0.000 0.664 489 V HN 0.371 nan 8.190 nan 0.000 0.453 490 V N 0.630 120.452 119.914 -0.154 0.000 2.295 490 V HA -0.264 3.857 4.120 0.002 0.000 0.246 490 V C 2.753 178.836 176.094 -0.018 0.000 1.049 490 V CA 2.047 64.267 62.300 -0.134 0.000 1.024 490 V CB -1.214 30.463 31.823 -0.243 0.000 0.648 490 V HN 0.552 nan 8.190 nan 0.000 0.447 491 A N 0.559 123.386 122.820 0.011 0.000 1.978 491 A HA -0.118 4.203 4.320 0.002 0.000 0.220 491 A C 2.379 180.031 177.584 0.112 0.000 1.170 491 A CA 1.969 54.053 52.037 0.078 0.000 0.636 491 A CB -1.105 17.933 19.000 0.064 0.000 0.810 491 A HN 0.553 nan 8.150 nan 0.000 0.448 492 G N -1.048 107.790 108.800 0.063 0.000 2.421 492 G HA2 -0.007 3.954 3.960 0.002 0.000 0.217 492 G HA3 -0.007 3.954 3.960 0.002 0.000 0.217 492 G C 1.377 176.317 174.900 0.067 0.000 1.143 492 G CA 1.129 46.262 45.100 0.055 0.000 0.784 492 G HN 0.331 nan 8.290 nan 0.000 0.541 493 V N 1.134 121.082 119.914 0.057 0.000 2.788 493 V HA -0.013 4.108 4.120 0.002 0.000 0.251 493 V C 2.783 178.934 176.094 0.096 0.000 1.068 493 V CA 1.063 63.408 62.300 0.075 0.000 1.090 493 V CB -0.086 31.762 31.823 0.040 0.000 0.710 493 V HN 0.316 nan 8.190 nan 0.000 0.467 494 M N -0.937 118.727 119.600 0.107 0.000 2.123 494 M HA -0.084 4.397 4.480 0.002 0.000 0.263 494 M C 2.284 178.629 176.300 0.074 0.000 1.069 494 M CA 1.684 57.070 55.300 0.144 0.000 1.133 494 M CB -0.678 32.074 32.600 0.253 0.000 1.356 494 M HN 0.275 nan 8.290 nan 0.000 0.415 495 L N -0.522 120.745 121.223 0.074 0.000 1.990 495 L HA -0.300 4.041 4.340 0.002 0.000 0.213 495 L C 2.711 179.456 176.870 -0.208 0.000 1.072 495 L CA 2.067 56.768 54.840 -0.232 0.000 0.755 495 L CB -0.645 41.391 42.059 -0.040 0.000 0.889 495 L HN 0.215 nan 8.230 nan 0.000 0.432 496 Y N 0.698 120.909 120.300 -0.148 0.000 2.181 496 Y HA -0.317 4.234 4.550 0.002 0.000 0.288 496 Y C 2.606 178.439 175.900 -0.113 0.000 1.146 496 Y CA 2.111 60.138 58.100 -0.121 0.000 1.164 496 Y CB -0.117 38.302 38.460 -0.069 0.000 0.982 496 Y HN 0.044 nan 8.280 nan 0.000 0.515 497 K N 0.199 120.560 120.400 -0.064 0.000 2.211 497 K HA -0.042 4.279 4.320 0.002 0.000 0.203 497 K C 2.051 178.535 176.600 -0.193 0.000 1.050 497 K CA 1.141 57.353 56.287 -0.124 0.000 0.945 497 K CB -0.436 32.047 32.500 -0.029 0.000 0.732 497 K HN 0.391 nan 8.250 nan 0.000 0.451 498 A N 0.094 122.770 122.820 -0.240 0.000 1.878 498 A HA 0.125 4.446 4.320 0.002 0.000 0.213 498 A C 2.231 179.597 177.584 -0.363 0.000 1.192 498 A CA 1.265 53.118 52.037 -0.307 0.000 0.619 498 A CB -0.790 17.914 19.000 -0.494 0.000 0.837 498 A HN 0.301 nan 8.150 nan 0.000 0.446 499 A N -0.481 122.085 122.820 -0.425 0.000 2.178 499 A HA 0.172 4.493 4.320 0.002 0.000 0.218 499 A C 2.097 179.464 177.584 -0.362 0.000 1.157 499 A CA 1.672 53.486 52.037 -0.372 0.000 0.689 499 A CB -0.911 17.886 19.000 -0.339 0.000 0.787 499 A HN 0.649 nan 8.150 nan 0.000 0.465 500 G N -0.946 107.636 108.800 -0.364 0.000 2.459 500 G HA2 0.140 4.101 3.960 0.002 0.000 0.213 500 G HA3 0.140 4.101 3.960 0.002 0.000 0.213 500 G C 1.676 176.501 174.900 -0.125 0.000 1.155 500 G CA 1.240 46.170 45.100 -0.283 0.000 0.811 500 G HN 0.714 nan 8.290 nan 0.000 0.534 501 K N 1.013 121.335 120.400 -0.130 0.000 2.062 501 K HA 0.245 4.566 4.320 0.002 0.000 0.205 501 K C 2.278 178.832 176.600 -0.077 0.000 1.051 501 K CA 1.008 57.251 56.287 -0.074 0.000 0.941 501 K CB -0.659 31.797 32.500 -0.074 0.000 0.719 501 K HN 0.360 nan 8.250 nan 0.000 0.440 502 I N 0.769 121.263 120.570 -0.127 0.000 2.127 502 I HA -0.251 3.920 4.170 0.002 0.000 0.241 502 I C 3.012 179.053 176.117 -0.126 0.000 1.075 502 I CA 1.398 62.626 61.300 -0.120 0.000 1.334 502 I CB -0.349 37.561 38.000 -0.150 0.000 1.040 502 I HN 0.402 nan 8.210 nan 0.000 0.405 503 A N 0.407 123.100 122.820 -0.211 0.000 1.972 503 A HA -0.202 4.118 4.320 0.002 0.000 0.219 503 A C 2.388 179.880 177.584 -0.154 0.000 1.169 503 A CA 1.910 53.769 52.037 -0.297 0.000 0.635 503 A CB -0.712 17.922 19.000 -0.609 0.000 0.810 503 A HN 0.536 nan 8.150 nan 0.000 0.446 504 S N -0.839 114.874 115.700 0.022 0.000 2.555 504 S HA -0.036 4.435 4.470 0.002 0.000 0.230 504 S C 1.250 175.915 174.600 0.108 0.000 0.978 504 S CA 1.253 59.608 58.200 0.258 0.000 0.934 504 S CB -0.166 63.195 63.200 0.267 0.000 0.766 504 S HN 0.671 nan 8.310 nan 0.000 0.533 505 E N 0.577 120.796 120.200 0.032 0.000 2.332 505 E HA 0.199 4.550 4.350 0.002 0.000 0.202 505 E C 1.587 178.189 176.600 0.003 0.000 0.877 505 E CA 0.044 56.453 56.400 0.014 0.000 0.979 505 E CB 0.151 29.849 29.700 -0.002 0.000 0.969 505 E HN 0.428 nan 8.360 nan 0.000 0.495 506 K N 0.874 121.264 120.400 -0.017 0.000 2.574 506 K HA -0.003 4.318 4.320 0.002 0.000 0.193 506 K C 0.722 177.314 176.600 -0.013 0.000 1.035 506 K CA 0.331 56.604 56.287 -0.024 0.000 0.982 506 K CB -0.373 32.099 32.500 -0.047 0.000 0.795 506 K HN 0.216 nan 8.250 nan 0.000 0.491 507 C N -0.759 118.548 119.300 0.012 0.000 2.401 507 C HA 0.435 4.896 4.460 0.002 0.000 0.356 507 C C 0.812 175.823 174.990 0.036 0.000 1.192 507 C CA -1.042 57.995 59.018 0.032 0.000 2.028 507 C CB 1.088 28.886 27.740 0.097 0.000 2.344 507 C HN 0.210 nan 8.230 nan 0.000 0.525 508 N N 0.552 119.271 118.700 0.031 0.000 2.205 508 N HA 0.429 5.170 4.740 0.002 0.000 0.201 508 N C 0.483 176.003 175.510 0.016 0.000 1.128 508 N CA 1.012 54.072 53.050 0.017 0.000 0.867 508 N CB 1.114 39.603 38.487 0.004 0.000 0.996 508 N HN 1.222 nan 8.380 nan 0.000 0.503 509 G N -0.701 108.120 108.800 0.034 0.000 2.359 509 G HA2 -0.027 3.934 3.960 0.002 0.000 0.293 509 G HA3 -0.027 3.934 3.960 0.002 0.000 0.293 509 G C 0.240 175.159 174.900 0.031 0.000 1.300 509 G CA -0.143 44.964 45.100 0.013 0.000 0.888 509 G HN -0.066 nan 8.290 nan 0.000 0.541 510 S N -0.329 115.361 115.700 -0.017 0.000 2.392 510 S HA -0.136 4.335 4.470 0.002 0.000 0.232 510 S C 2.528 177.145 174.600 0.028 0.000 1.041 510 S CA 2.604 60.788 58.200 -0.025 0.000 1.026 510 S CB -0.709 62.454 63.200 -0.061 0.000 0.845 510 S HN 1.549 nan 8.310 nan 0.000 0.465 511 G N 2.027 110.830 108.800 0.006 0.000 2.484 511 G HA2 -0.225 3.736 3.960 0.002 0.000 0.215 511 G HA3 -0.225 3.736 3.960 0.002 0.000 0.215 511 G C 1.694 176.596 174.900 0.003 0.000 1.219 511 G CA 1.419 46.512 45.100 -0.011 0.000 0.791 511 G HN 0.701 nan 8.290 nan 0.000 0.550 512 S N 0.023 115.735 115.700 0.019 0.000 2.453 512 S HA -0.000 4.471 4.470 0.002 0.000 0.231 512 S C 2.051 176.665 174.600 0.023 0.000 1.005 512 S CA 0.999 59.203 58.200 0.006 0.000 0.949 512 S CB -0.458 62.742 63.200 -0.000 0.000 0.774 512 S HN 0.341 nan 8.310 nan 0.000 0.510 513 F N 2.067 121.981 119.950 -0.060 0.000 2.307 513 F HA -0.074 4.454 4.527 0.001 0.000 0.301 513 F C 2.447 178.215 175.800 -0.054 0.000 1.076 513 F CA 1.688 59.654 58.000 -0.055 0.000 1.383 513 F CB -0.180 38.787 39.000 -0.055 0.000 1.055 513 F HN 0.301 nan 8.300 nan 0.000 0.526 514 Q N -0.707 119.102 119.800 0.016 0.000 2.226 514 Q HA -0.062 4.279 4.340 0.002 0.000 0.199 514 Q C 2.227 178.171 176.000 -0.094 0.000 0.945 514 Q CA 0.989 56.746 55.803 -0.077 0.000 0.861 514 Q CB -0.027 28.590 28.738 -0.201 0.000 0.953 514 Q HN 0.334 nan 8.270 nan 0.000 0.490 515 V N 0.838 120.702 119.914 -0.084 0.000 2.970 515 V HA -0.105 4.016 4.120 0.002 0.000 0.260 515 V C 1.299 177.348 176.094 -0.075 0.000 1.100 515 V CA 1.487 63.754 62.300 -0.055 0.000 1.122 515 V CB -0.110 31.683 31.823 -0.052 0.000 0.721 515 V HN 0.320 nan 8.190 nan 0.000 0.483 516 E N -0.453 119.666 120.200 -0.136 0.000 2.400 516 E HA 0.064 4.415 4.350 0.002 0.000 0.195 516 E C 1.969 178.429 176.600 -0.234 0.000 1.012 516 E CA 0.325 56.624 56.400 -0.169 0.000 0.875 516 E CB 0.295 29.887 29.700 -0.180 0.000 0.859 516 E HN 0.552 nan 8.360 nan 0.000 0.498 517 L N 0.642 121.688 121.223 -0.296 0.000 2.156 517 L HA -0.042 4.299 4.340 0.002 0.000 0.208 517 L C 2.098 178.907 176.870 -0.101 0.000 1.095 517 L CA 0.797 55.460 54.840 -0.295 0.000 0.770 517 L CB -0.040 41.851 42.059 -0.281 0.000 0.914 517 L HN 0.081 nan 8.230 nan 0.000 0.439 518 I N -0.368 120.200 120.570 -0.004 0.000 2.333 518 I HA -0.255 3.916 4.170 0.002 0.000 0.246 518 I C 2.065 178.195 176.117 0.022 0.000 1.106 518 I CA 0.867 62.193 61.300 0.042 0.000 1.411 518 I CB -0.278 37.782 38.000 0.099 0.000 1.082 518 I HN 0.199 nan 8.210 nan 0.000 0.420 519 D N 1.392 121.783 120.400 -0.015 0.000 2.103 519 D HA -0.213 4.428 4.640 0.002 0.000 0.190 519 D C 2.257 178.569 176.300 0.021 0.000 0.997 519 D CA 1.829 55.829 54.000 -0.000 0.000 0.833 519 D CB -0.403 40.373 40.800 -0.040 0.000 0.961 519 D HN 0.322 nan 8.370 nan 0.000 0.447 520 A N 0.287 123.070 122.820 -0.061 0.000 2.084 520 A HA -0.156 4.165 4.320 0.002 0.000 0.221 520 A C 2.355 179.868 177.584 -0.119 0.000 1.161 520 A CA 1.009 52.981 52.037 -0.108 0.000 0.653 520 A CB -0.655 18.234 19.000 -0.186 0.000 0.802 520 A HN 0.247 nan 8.150 nan 0.000 0.457 521 L N -2.761 118.419 121.223 -0.071 0.000 2.127 521 L HA -0.078 4.263 4.340 0.002 0.000 0.203 521 L C 2.486 179.356 176.870 0.000 0.000 1.080 521 L CA 1.303 56.106 54.840 -0.062 0.000 0.768 521 L CB -0.468 41.579 42.059 -0.020 0.000 0.924 521 L HN 0.590 nan 8.230 nan 0.000 0.444 522 Y N 0.896 121.163 120.300 -0.054 0.000 2.114 522 Y HA -0.278 4.273 4.550 0.002 0.000 0.284 522 Y C 2.830 178.717 175.900 -0.022 0.000 1.143 522 Y CA 1.649 59.732 58.100 -0.028 0.000 1.135 522 Y CB -0.101 38.345 38.460 -0.022 0.000 0.980 522 Y HN -0.054 nan 8.280 nan 0.000 0.499 523 R N -0.617 119.958 120.500 0.126 0.000 2.083 523 R HA -0.182 4.159 4.340 0.002 0.000 0.237 523 R C 2.081 178.362 176.300 -0.032 0.000 1.137 523 R CA 1.510 57.635 56.100 0.041 0.000 0.951 523 R CB -0.659 29.685 30.300 0.073 0.000 0.851 523 R HN 0.310 nan 8.270 nan 0.000 0.434 524 L N 0.621 121.813 121.223 -0.052 0.000 2.127 524 L HA -0.175 4.166 4.340 0.002 0.000 0.211 524 L C 2.468 179.392 176.870 0.090 0.000 1.089 524 L CA 2.198 57.021 54.840 -0.028 0.000 0.757 524 L CB -1.012 40.874 42.059 -0.288 0.000 0.899 524 L HN 0.389 nan 8.230 nan 0.000 0.434 525 T N -5.470 109.075 114.554 -0.014 0.000 3.044 525 T HA -0.043 4.308 4.350 0.002 0.000 0.255 525 T C 1.944 176.600 174.700 -0.072 0.000 1.073 525 T CA -0.004 62.096 62.100 0.001 0.000 1.125 525 T CB -0.089 68.757 68.868 -0.038 0.000 0.908 525 T HN -0.033 nan 8.240 nan 0.000 0.480 526 R N 2.626 123.017 120.500 -0.182 0.000 2.357 526 R HA 0.130 4.471 4.340 0.002 0.000 0.202 526 R C 0.311 176.567 176.300 -0.073 0.000 1.047 526 R CA 0.589 56.577 56.100 -0.187 0.000 1.034 526 R CB -0.396 29.719 30.300 -0.308 0.000 0.875 526 R HN 0.864 nan 8.270 nan 0.000 0.473 527 E N -0.970 119.220 120.200 -0.017 0.000 2.761 527 E HA 0.221 4.572 4.350 0.002 0.000 0.266 527 E C -1.216 175.415 176.600 0.052 0.000 1.097 527 E CA -0.640 55.769 56.400 0.016 0.000 0.773 527 E CB 0.235 29.953 29.700 0.029 0.000 1.453 527 E HN -0.181 nan 8.360 nan 0.000 0.388 528 N N 2.371 121.081 118.700 0.017 0.000 2.484 528 N HA 0.002 4.743 4.740 0.002 0.000 0.295 528 N C -0.516 174.948 175.510 -0.076 0.000 1.240 528 N CA 0.458 53.502 53.050 -0.011 0.000 1.085 528 N CB 0.529 38.988 38.487 -0.047 0.000 1.465 528 N HN 0.611 nan 8.380 nan 0.000 0.496 529 T N -2.017 112.491 114.554 -0.076 0.000 3.514 529 T HA 0.315 4.666 4.350 0.002 0.000 0.259 529 T C -1.957 172.480 174.700 -0.438 0.000 1.466 529 T CA -1.789 60.211 62.100 -0.166 0.000 1.562 529 T CB 1.208 70.044 68.868 -0.053 0.000 0.924 529 T HN -0.024 nan 8.240 nan 0.000 0.678 530 P HA -0.105 nan 4.420 nan 0.000 0.218 530 P C 1.963 178.794 177.300 -0.780 0.000 1.147 530 P CA 1.233 63.461 63.100 -1.453 0.000 0.827 530 P CB -0.175 30.939 31.700 -0.977 0.000 0.778 531 V N -1.324 118.343 119.914 -0.412 0.000 2.720 531 V HA -0.253 3.868 4.120 0.002 0.000 0.256 531 V C 2.296 178.317 176.094 -0.121 0.000 1.082 531 V CA 2.724 64.898 62.300 -0.210 0.000 1.101 531 V CB -1.603 30.136 31.823 -0.141 0.000 0.693 531 V HN 0.122 nan 8.190 nan 0.000 0.479 532 T N -0.697 113.791 114.554 -0.110 0.000 2.942 532 T HA 0.007 4.358 4.350 0.002 0.000 0.265 532 T C 0.444 175.285 174.700 0.236 0.000 1.062 532 T CA 0.219 62.368 62.100 0.081 0.000 1.139 532 T CB -0.261 68.713 68.868 0.178 0.000 0.883 532 T HN 0.717 nan 8.240 nan 0.000 0.468 533 W N 1.054 122.337 121.300 -0.028 0.000 2.190 533 W HA 0.585 5.246 4.660 0.002 0.000 0.330 533 W C 1.373 177.873 176.519 -0.031 0.000 1.299 533 W CA -1.841 55.485 57.345 -0.032 0.000 1.215 533 W CB -0.289 29.150 29.460 -0.034 0.000 1.147 533 W HN 0.083 nan 8.180 nan 0.000 0.563 534 A N 4.644 127.574 122.820 0.183 0.000 1.897 534 A HA -0.009 4.312 4.320 0.002 0.000 0.215 534 A C -1.115 176.504 177.584 0.059 0.000 1.181 534 A CA 0.620 52.704 52.037 0.080 0.000 0.620 534 A CB -2.177 16.837 19.000 0.024 0.000 0.821 534 A HN 0.420 nan 8.150 nan 0.000 0.443 535 P HA 0.097 nan 4.420 nan 0.000 0.261 535 P C -1.001 176.325 177.300 0.044 0.000 1.183 535 P CA 0.560 63.680 63.100 0.033 0.000 0.761 535 P CB 0.257 31.985 31.700 0.047 0.000 0.785 536 K N 3.099 123.507 120.400 0.013 0.000 2.292 536 K HA 0.290 4.611 4.320 0.002 0.000 0.270 536 K C -0.079 176.539 176.600 0.030 0.000 1.062 536 K CA -0.946 55.355 56.287 0.024 0.000 0.916 536 K CB 0.673 33.186 32.500 0.022 0.000 1.166 536 K HN 0.320 nan 8.250 nan 0.000 0.458 537 L N 3.816 125.057 121.223 0.030 0.000 2.313 537 L HA 0.196 4.537 4.340 0.002 0.000 0.282 537 L C -0.005 176.885 176.870 0.032 0.000 1.092 537 L CA 0.718 55.573 54.840 0.025 0.000 0.831 537 L CB 0.507 42.569 42.059 0.006 0.000 1.159 537 L HN 0.754 nan 8.230 nan 0.000 0.442 538 T N 1.087 115.674 114.554 0.055 0.000 2.858 538 T HA 0.500 4.851 4.350 0.002 0.000 0.285 538 T C -0.041 174.690 174.700 0.052 0.000 1.052 538 T CA -0.802 61.347 62.100 0.081 0.000 1.009 538 T CB 0.879 69.833 68.868 0.144 0.000 1.241 538 T HN 0.524 nan 8.240 nan 0.000 0.542 539 H N 0.225 119.375 119.070 0.133 0.000 2.505 539 H HA 0.607 5.164 4.556 0.002 0.000 0.351 539 H C 0.928 176.345 175.328 0.148 0.000 1.151 539 H CA 0.292 56.424 56.048 0.140 0.000 1.339 539 H CB 1.353 31.180 29.762 0.108 0.000 1.483 539 H HN 1.111 nan 8.280 nan 0.000 0.558 540 T N 0.000 114.729 114.554 0.291 0.000 3.816 540 T HA 0.000 4.351 4.350 0.002 0.000 0.228 540 T CA 0.000 62.224 62.100 0.207 0.000 1.349 540 T CB 0.000 68.991 68.868 0.205 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658