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 3nl3_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFSKEQFDYS LYLVTDSGMI PEGKTLYGQV EAGLQNGVTL VQIREXDADT DATA SEQUENCE KFFIEEALQI KELCHAHNVP LIINDRIDVA MAIGADGIHV GQDDMPIPMI DATA SEQUENCE RKLVGPDMVI GWSVGFPEEV DELSKMGPDM VDYIGVGTLF PTLTKKNXKK DATA SEQUENCE APMGTAGAIR VLDALERNNA HWCRTVGIGG LHPDNIERVL YQCVSSNGKR DATA SEQUENCE SLDGICVVSD IIASLDAAKS TKILRGLIDK TDYKFVNIGL STKNSLTTTD DATA SEQUENCE EIQSIISNTL KARPLVQHIT NKVHQNFGAN VTLALGSSPI MSEIQSEVND DATA SEQUENCE LAAIPHATLL LNTGSVAPPE MLKAAIRAYN DVKRPIVFDP VGYSATETRL DATA SEQUENCE LLNNKLLTFG QFSCIKGNSS EILGLAELXX XXXXXXXXXX XXSNELLIQA DATA SEQUENCE TKIVAFKYKT VAVCTGEFDF IADGTIEGKY SLSKGTNGTS VEDIPCVAVE DATA SEQUENCE AGPXXXXXXX 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 0.000 176.426 176.600 -0.290 0.000 0.988 2 K CA 0.000 56.172 56.287 -0.192 0.000 0.838 2 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 3 F N 1.307 121.231 119.950 -0.043 0.000 2.408 3 F HA 0.504 5.033 4.527 0.003 0.000 0.325 3 F C 1.025 176.906 175.800 0.135 0.000 1.082 3 F CA -0.363 57.622 58.000 -0.024 0.000 1.032 3 F CB 1.823 40.703 39.000 -0.201 0.000 1.259 3 F HN 0.490 nan 8.300 nan 0.000 0.503 4 S N -0.119 115.799 115.700 0.363 0.000 2.600 4 S HA 0.389 4.861 4.470 0.003 0.000 0.300 4 S C 0.631 175.465 174.600 0.390 0.000 1.087 4 S CA -0.969 57.415 58.200 0.306 0.000 0.965 4 S CB 1.980 65.281 63.200 0.167 0.000 1.089 4 S HN 0.713 nan 8.310 nan 0.000 0.496 5 K N 0.698 121.234 120.400 0.227 0.000 2.097 5 K HA -0.288 4.034 4.320 0.003 0.000 0.223 5 K C 1.265 178.014 176.600 0.248 0.000 1.049 5 K CA 2.659 59.030 56.287 0.140 0.000 0.956 5 K CB -0.407 32.154 32.500 0.102 0.000 0.746 5 K HN 0.760 nan 8.250 nan 0.000 0.461 6 E N -0.081 120.251 120.200 0.219 0.000 2.481 6 E HA -0.055 4.297 4.350 0.003 0.000 0.195 6 E C 1.364 178.073 176.600 0.181 0.000 1.047 6 E CA 0.458 56.971 56.400 0.188 0.000 0.867 6 E CB 0.241 30.025 29.700 0.140 0.000 0.858 6 E HN 0.348 nan 8.360 nan 0.000 0.513 7 Q N -0.559 119.377 119.800 0.227 0.000 2.392 7 Q HA 0.108 4.449 4.340 0.003 0.000 0.203 7 Q C -0.379 175.643 176.000 0.037 0.000 0.917 7 Q CA -0.131 55.764 55.803 0.153 0.000 0.939 7 Q CB 0.259 29.122 28.738 0.209 0.000 1.063 7 Q HN 0.215 nan 8.270 nan 0.000 0.516 8 F N 1.869 121.740 119.950 -0.131 0.000 2.506 8 F HA 0.021 4.550 4.527 0.003 0.000 0.371 8 F C 0.463 175.981 175.800 -0.470 0.000 1.078 8 F CA -0.452 57.298 58.000 -0.418 0.000 1.195 8 F CB 0.507 39.167 39.000 -0.567 0.000 1.099 8 F HN -0.134 nan 8.300 nan 0.000 0.548 9 D N 3.938 124.097 120.400 -0.402 0.000 2.443 9 D HA 0.109 4.750 4.640 0.003 0.000 0.221 9 D C -0.050 176.055 176.300 -0.324 0.000 1.097 9 D CA -0.305 53.540 54.000 -0.259 0.000 0.865 9 D CB 0.207 40.908 40.800 -0.166 0.000 1.034 9 D HN 0.416 nan 8.370 nan 0.000 0.511 10 Y N 1.953 122.213 120.300 -0.068 0.000 2.502 10 Y HA 0.018 4.570 4.550 0.003 0.000 0.295 10 Y C 2.338 178.226 175.900 -0.020 0.000 1.193 10 Y CA -0.214 57.830 58.100 -0.094 0.000 1.295 10 Y CB 0.099 38.518 38.460 -0.069 0.000 1.059 10 Y HN 0.296 nan 8.280 nan 0.000 0.514 11 S N 0.690 116.442 115.700 0.087 0.000 2.460 11 S HA -0.232 4.239 4.470 0.003 0.000 0.241 11 S C 0.552 175.201 174.600 0.081 0.000 1.051 11 S CA 1.334 59.579 58.200 0.074 0.000 1.223 11 S CB -0.547 62.672 63.200 0.031 0.000 1.160 11 S HN 0.273 nan 8.310 nan 0.000 0.424 12 L N 1.222 122.477 121.223 0.054 0.000 2.318 12 L HA 0.465 4.806 4.340 0.003 0.000 0.277 12 L C -1.470 175.463 176.870 0.106 0.000 1.008 12 L CA -0.630 54.247 54.840 0.063 0.000 0.846 12 L CB 0.932 43.004 42.059 0.022 0.000 1.220 12 L HN 0.308 nan 8.230 nan 0.000 0.423 13 Y N 6.125 126.412 120.300 -0.022 0.000 2.369 13 Y HA 0.499 5.051 4.550 0.003 0.000 0.337 13 Y C -1.266 174.613 175.900 -0.036 0.000 0.961 13 Y CA -1.670 56.416 58.100 -0.023 0.000 1.186 13 Y CB 1.477 39.946 38.460 0.016 0.000 1.139 13 Y HN 0.624 nan 8.280 nan 0.000 0.494 14 L N 7.523 128.923 121.223 0.295 0.000 2.260 14 L HA 0.544 4.886 4.340 0.003 0.000 0.289 14 L C -1.290 175.625 176.870 0.075 0.000 1.057 14 L CA -0.254 54.642 54.840 0.093 0.000 0.811 14 L CB 0.836 42.915 42.059 0.034 0.000 1.184 14 L HN 0.374 nan 8.230 nan 0.000 0.429 15 V N 4.730 124.607 119.914 -0.063 0.000 2.370 15 V HA 0.420 4.542 4.120 0.003 0.000 0.283 15 V C 0.594 176.656 176.094 -0.053 0.000 1.023 15 V CA -0.280 61.969 62.300 -0.086 0.000 0.857 15 V CB 1.488 33.183 31.823 -0.214 0.000 0.985 15 V HN 0.924 nan 8.190 nan 0.000 0.443 16 T N 1.163 115.704 114.554 -0.022 0.000 2.828 16 T HA 0.503 4.855 4.350 0.003 0.000 0.290 16 T C -0.566 174.114 174.700 -0.033 0.000 1.019 16 T CA -0.443 61.642 62.100 -0.025 0.000 1.031 16 T CB 1.546 70.404 68.868 -0.017 0.000 1.001 16 T HN 0.685 nan 8.240 nan 0.000 0.531 17 D N -0.338 120.045 120.400 -0.028 0.000 2.613 17 D HA 0.316 4.958 4.640 0.003 0.000 0.230 17 D C 0.657 176.946 176.300 -0.018 0.000 1.365 17 D CA -0.499 53.484 54.000 -0.028 0.000 0.976 17 D CB 1.716 42.501 40.800 -0.025 0.000 1.415 17 D HN 0.404 nan 8.370 nan 0.000 0.589 18 S N 1.892 117.580 115.700 -0.020 0.000 2.368 18 S HA 0.063 4.534 4.470 0.003 0.000 0.224 18 S C 1.493 176.097 174.600 0.007 0.000 1.029 18 S CA 1.133 59.334 58.200 0.002 0.000 0.988 18 S CB -0.114 63.093 63.200 0.013 0.000 0.838 18 S HN 0.574 nan 8.310 nan 0.000 0.462 19 G N 0.649 109.447 108.800 -0.003 0.000 3.636 19 G HA2 0.472 4.434 3.960 0.003 0.000 0.260 19 G HA3 0.472 4.434 3.960 0.003 0.000 0.260 19 G C 0.054 174.952 174.900 -0.003 0.000 1.014 19 G CA -0.239 44.859 45.100 -0.004 0.000 1.797 19 G HN 0.489 nan 8.290 nan 0.000 0.637 20 M N 0.397 119.997 119.600 0.000 0.000 2.309 20 M HA 0.328 4.810 4.480 0.003 0.000 0.438 20 M C -0.550 175.752 176.300 0.004 0.000 1.004 20 M CA -0.040 55.260 55.300 0.001 0.000 1.024 20 M CB 0.527 33.126 32.600 -0.001 0.000 2.095 20 M HN 0.051 nan 8.290 nan 0.000 0.701 21 I N 3.638 124.212 120.570 0.007 0.000 2.496 21 I HA 0.251 4.423 4.170 0.003 0.000 0.285 21 I C -1.961 174.162 176.117 0.009 0.000 1.080 21 I CA -1.630 59.677 61.300 0.010 0.000 1.404 21 I CB 0.237 38.248 38.000 0.019 0.000 1.403 21 I HN 0.074 nan 8.210 nan 0.000 0.539 22 P HA 0.100 nan 4.420 nan 0.000 0.272 22 P C -0.479 176.826 177.300 0.009 0.000 1.230 22 P CA -0.403 62.701 63.100 0.007 0.000 0.788 22 P CB 0.446 32.150 31.700 0.006 0.000 0.949 23 E N 0.523 120.727 120.200 0.006 0.000 2.442 23 E HA 0.210 4.561 4.350 0.003 0.000 0.262 23 E C 1.064 177.670 176.600 0.010 0.000 1.004 23 E CA 0.969 57.373 56.400 0.007 0.000 0.928 23 E CB -0.123 29.579 29.700 0.004 0.000 0.937 23 E HN 0.799 nan 8.360 nan 0.000 0.446 24 G N 2.791 111.599 108.800 0.013 0.000 2.143 24 G HA2 -0.297 3.664 3.960 0.003 0.000 0.249 24 G HA3 -0.297 3.664 3.960 0.003 0.000 0.249 24 G C -0.028 174.884 174.900 0.021 0.000 0.981 24 G CA 0.319 45.428 45.100 0.015 0.000 0.665 24 G HN 0.413 nan 8.290 nan 0.000 0.528 25 K N 0.419 120.834 120.400 0.024 0.000 2.426 25 K HA 0.642 4.963 4.320 0.003 0.000 0.251 25 K C 0.052 176.678 176.600 0.043 0.000 0.941 25 K CA -0.189 56.117 56.287 0.032 0.000 0.808 25 K CB 1.984 34.498 32.500 0.025 0.000 1.265 25 K HN 0.261 nan 8.250 nan 0.000 0.432 26 T N -1.037 113.554 114.554 0.061 0.000 2.950 26 T HA 0.228 4.580 4.350 0.003 0.000 0.288 26 T C 0.885 175.636 174.700 0.085 0.000 1.035 26 T CA -0.909 61.240 62.100 0.082 0.000 1.028 26 T CB 1.216 70.149 68.868 0.109 0.000 1.109 26 T HN 0.409 nan 8.240 nan 0.000 0.514 27 L N 0.510 121.788 121.223 0.092 0.000 2.046 27 L HA 0.026 4.367 4.340 0.003 0.000 0.208 27 L C 2.197 179.110 176.870 0.072 0.000 1.077 27 L CA 1.697 56.577 54.840 0.066 0.000 0.747 27 L CB -1.333 40.763 42.059 0.061 0.000 0.896 27 L HN 0.840 nan 8.230 nan 0.000 0.432 28 Y N 0.173 120.475 120.300 0.004 0.000 2.128 28 Y HA -0.201 4.351 4.550 0.003 0.000 0.284 28 Y C 2.326 178.224 175.900 -0.002 0.000 1.154 28 Y CA 2.111 60.211 58.100 -0.000 0.000 1.149 28 Y CB -0.759 37.706 38.460 0.007 0.000 0.976 28 Y HN 0.249 nan 8.280 nan 0.000 0.505 29 G N -0.478 108.432 108.800 0.183 0.000 2.446 29 G HA2 -0.266 3.696 3.960 0.003 0.000 0.217 29 G HA3 -0.266 3.696 3.960 0.003 0.000 0.217 29 G C 1.438 176.340 174.900 0.004 0.000 1.168 29 G CA 1.029 46.191 45.100 0.103 0.000 0.771 29 G HN 0.339 nan 8.290 nan 0.000 0.551 30 Q N 0.230 120.027 119.800 -0.005 0.000 2.016 30 Q HA -0.039 4.302 4.340 0.003 0.000 0.200 30 Q C 3.013 178.966 176.000 -0.079 0.000 0.978 30 Q CA 1.144 56.928 55.803 -0.032 0.000 0.833 30 Q CB -1.124 27.603 28.738 -0.018 0.000 0.895 30 Q HN 0.379 nan 8.270 nan 0.000 0.427 31 V N 1.569 121.416 119.914 -0.111 0.000 2.469 31 V HA -0.248 3.873 4.120 0.003 0.000 0.251 31 V C 2.319 178.269 176.094 -0.240 0.000 1.064 31 V CA 1.987 64.189 62.300 -0.163 0.000 1.066 31 V CB -0.583 31.132 31.823 -0.179 0.000 0.667 31 V HN 0.430 nan 8.190 nan 0.000 0.461 32 E N 0.491 120.525 120.200 -0.276 0.000 2.028 32 E HA -0.215 4.136 4.350 0.003 0.000 0.191 32 E C 2.300 178.784 176.600 -0.194 0.000 0.988 32 E CA 1.326 57.555 56.400 -0.285 0.000 0.799 32 E CB -0.276 29.297 29.700 -0.212 0.000 0.755 32 E HN 0.542 nan 8.360 nan 0.000 0.447 33 A N 0.586 123.338 122.820 -0.113 0.000 1.940 33 A HA -0.135 4.187 4.320 0.003 0.000 0.219 33 A C 2.336 179.868 177.584 -0.088 0.000 1.176 33 A CA 1.825 53.819 52.037 -0.072 0.000 0.631 33 A CB -1.035 17.942 19.000 -0.040 0.000 0.814 33 A HN 0.458 nan 8.150 nan 0.000 0.446 34 G N -1.034 107.701 108.800 -0.109 0.000 2.623 34 G HA2 0.098 4.060 3.960 0.003 0.000 0.214 34 G HA3 0.098 4.060 3.960 0.003 0.000 0.214 34 G C 1.437 176.259 174.900 -0.130 0.000 1.138 34 G CA 0.646 45.688 45.100 -0.097 0.000 0.794 34 G HN 0.428 nan 8.290 nan 0.000 0.535 35 L N -0.412 120.678 121.223 -0.221 0.000 2.131 35 L HA 0.036 4.378 4.340 0.003 0.000 0.206 35 L C 2.860 179.590 176.870 -0.233 0.000 1.087 35 L CA 0.639 55.288 54.840 -0.319 0.000 0.767 35 L CB -0.177 41.485 42.059 -0.661 0.000 0.917 35 L HN 0.203 nan 8.230 nan 0.000 0.441 36 Q N -0.089 119.605 119.800 -0.177 0.000 2.488 36 Q HA -0.041 4.301 4.340 0.003 0.000 0.211 36 Q C 0.651 176.645 176.000 -0.010 0.000 0.967 36 Q CA 0.639 56.427 55.803 -0.025 0.000 0.926 36 Q CB 0.157 28.899 28.738 0.007 0.000 0.992 36 Q HN 0.536 nan 8.270 nan 0.000 0.506 37 N N -1.507 117.172 118.700 -0.035 0.000 2.116 37 N HA 0.161 4.903 4.740 0.003 0.000 0.230 37 N C 0.240 175.737 175.510 -0.021 0.000 1.326 37 N CA 0.667 53.705 53.050 -0.019 0.000 0.867 37 N CB 2.139 40.614 38.487 -0.019 0.000 1.174 37 N HN 0.212 nan 8.380 nan 0.000 0.506 38 G N 0.742 109.523 108.800 -0.032 0.000 2.060 38 G HA2 0.178 4.140 3.960 0.003 0.000 0.060 38 G HA3 0.178 4.140 3.960 0.003 0.000 0.060 38 G C -0.095 174.777 174.900 -0.046 0.000 0.724 38 G CA -0.007 45.076 45.100 -0.028 0.000 1.129 38 G HN 0.451 nan 8.290 nan 0.000 0.374 39 V N 0.990 120.878 119.914 -0.044 0.000 5.273 39 V HA 0.226 4.348 4.120 0.003 0.000 0.375 39 V C 1.647 177.690 176.094 -0.084 0.000 0.716 39 V CA 3.296 65.565 62.300 -0.052 0.000 1.405 39 V CB -1.731 30.053 31.823 -0.066 0.000 1.646 39 V HN 2.470 nan 8.190 nan 0.000 0.466 40 T N 2.992 117.488 114.554 -0.097 0.000 2.925 40 T HA 0.734 5.085 4.350 0.003 0.000 0.245 40 T C 1.147 175.677 174.700 -0.283 0.000 1.025 40 T CA 2.294 64.291 62.100 -0.171 0.000 1.149 40 T CB 0.049 68.819 68.868 -0.165 0.000 0.866 40 T HN 2.503 nan 8.240 nan 0.000 0.437 41 L N 1.822 122.853 121.223 -0.319 0.000 2.313 41 L HA 0.847 5.189 4.340 0.003 0.000 0.283 41 L C -0.320 176.394 176.870 -0.261 0.000 1.013 41 L CA -1.174 53.368 54.840 -0.497 0.000 0.816 41 L CB 1.135 42.645 42.059 -0.915 0.000 1.236 41 L HN 0.180 nan 8.230 nan 0.000 0.419 42 V N 2.423 122.252 119.914 -0.142 0.000 2.715 42 V HA 0.726 4.848 4.120 0.003 0.000 0.310 42 V C -0.171 176.040 176.094 0.196 0.000 1.054 42 V CA -0.631 61.715 62.300 0.076 0.000 0.928 42 V CB 1.751 33.572 31.823 -0.003 0.000 1.007 42 V HN 1.073 nan 8.190 nan 0.000 0.437 43 Q N 3.459 123.430 119.800 0.284 0.000 2.347 43 Q HA 0.633 4.974 4.340 0.003 0.000 0.271 43 Q C -1.893 174.192 176.000 0.141 0.000 1.064 43 Q CA -0.585 55.375 55.803 0.263 0.000 0.800 43 Q CB 2.287 31.225 28.738 0.333 0.000 1.304 43 Q HN 0.726 nan 8.270 nan 0.000 0.438 44 I N 3.741 124.401 120.570 0.150 0.000 2.441 44 I HA 0.505 4.677 4.170 0.003 0.000 0.295 44 I C -0.435 175.765 176.117 0.139 0.000 0.994 44 I CA -0.792 60.578 61.300 0.116 0.000 1.144 44 I CB 1.694 39.785 38.000 0.153 0.000 1.314 44 I HN 0.660 nan 8.210 nan 0.000 0.445 45 R N 4.785 125.297 120.500 0.020 0.000 2.892 45 R HA 0.763 5.105 4.340 0.003 0.000 0.265 45 R C -0.931 175.202 176.300 -0.277 0.000 1.025 45 R CA -0.871 55.227 56.100 -0.002 0.000 0.982 45 R CB 2.222 32.523 30.300 0.001 0.000 1.185 45 R HN 0.405 nan 8.270 nan 0.000 0.484 49 A N 0.681 123.529 122.820 0.045 0.000 2.259 49 A HA 0.407 4.729 4.320 0.003 0.000 0.278 49 A C -0.007 177.661 177.584 0.140 0.000 1.107 49 A CA -0.028 52.061 52.037 0.086 0.000 0.828 49 A CB 0.559 19.666 19.000 0.178 0.000 1.111 49 A HN -0.146 nan 8.150 nan 0.000 0.498 50 D N 0.349 120.845 120.400 0.160 0.000 2.308 50 D HA 0.251 4.893 4.640 0.003 0.000 0.251 50 D C 0.987 177.439 176.300 0.253 0.000 1.127 50 D CA 0.277 54.379 54.000 0.169 0.000 0.876 50 D CB 1.173 42.050 40.800 0.129 0.000 1.176 50 D HN 0.476 nan 8.370 nan 0.000 0.446 51 T N 1.836 116.516 114.554 0.210 0.000 2.969 51 T HA -0.201 4.151 4.350 0.003 0.000 0.271 51 T C 1.593 176.406 174.700 0.187 0.000 1.127 51 T CA 1.088 63.317 62.100 0.216 0.000 1.102 51 T CB 0.274 69.210 68.868 0.112 0.000 0.855 51 T HN 0.412 nan 8.240 nan 0.000 0.536 52 K N 0.053 120.565 120.400 0.187 0.000 2.202 52 K HA 0.091 4.413 4.320 0.003 0.000 0.201 52 K C 1.939 178.656 176.600 0.197 0.000 1.051 52 K CA 0.168 56.545 56.287 0.151 0.000 0.977 52 K CB -0.185 32.387 32.500 0.120 0.000 0.792 52 K HN 0.288 nan 8.250 nan 0.000 0.469 53 F N 1.258 121.275 119.950 0.110 0.000 2.171 53 F HA -0.154 4.375 4.527 0.003 0.000 0.300 53 F C 1.759 177.660 175.800 0.169 0.000 1.090 53 F CA 0.975 59.036 58.000 0.103 0.000 1.293 53 F CB -0.285 38.754 39.000 0.065 0.000 1.013 53 F HN 0.040 nan 8.300 nan 0.000 0.486 54 F N 1.474 121.420 119.950 -0.007 0.000 2.043 54 F HA -0.255 4.274 4.527 0.002 0.000 0.297 54 F C 2.172 177.888 175.800 -0.140 0.000 1.121 54 F CA 1.837 59.784 58.000 -0.088 0.000 1.199 54 F CB -1.069 37.951 39.000 0.033 0.000 0.968 54 F HN 0.006 nan 8.300 nan 0.000 0.478 55 I N -0.095 120.578 120.570 0.171 0.000 2.286 55 I HA -0.290 3.882 4.170 0.003 0.000 0.248 55 I C 2.204 178.321 176.117 0.001 0.000 1.115 55 I CA 1.586 62.898 61.300 0.021 0.000 1.392 55 I CB -0.589 37.398 38.000 -0.022 0.000 1.065 55 I HN 0.243 nan 8.210 nan 0.000 0.418 56 E N 0.481 120.658 120.200 -0.038 0.000 2.107 56 E HA -0.235 4.117 4.350 0.003 0.000 0.191 56 E C 2.063 178.591 176.600 -0.120 0.000 0.982 56 E CA 0.892 57.250 56.400 -0.071 0.000 0.809 56 E CB -0.029 29.634 29.700 -0.062 0.000 0.756 56 E HN 0.453 nan 8.360 nan 0.000 0.459 57 E N 0.396 120.450 120.200 -0.243 0.000 2.107 57 E HA -0.135 4.217 4.350 0.003 0.000 0.191 57 E C 1.996 178.569 176.600 -0.045 0.000 0.982 57 E CA 0.722 56.985 56.400 -0.227 0.000 0.809 57 E CB 0.032 29.457 29.700 -0.460 0.000 0.756 57 E HN 0.210 nan 8.360 nan 0.000 0.459 58 A N 0.919 123.760 122.820 0.036 0.000 1.898 58 A HA -0.140 4.182 4.320 0.003 0.000 0.216 58 A C 2.135 179.731 177.584 0.020 0.000 1.181 58 A CA 0.947 53.031 52.037 0.079 0.000 0.620 58 A CB -0.580 18.494 19.000 0.124 0.000 0.819 58 A HN 0.239 nan 8.150 nan 0.000 0.442 59 L N -0.963 120.261 121.223 0.001 0.000 2.017 59 L HA -0.237 4.105 4.340 0.003 0.000 0.208 59 L C 2.893 179.767 176.870 0.007 0.000 1.073 59 L CA 1.769 56.603 54.840 -0.010 0.000 0.745 59 L CB -0.635 41.419 42.059 -0.009 0.000 0.894 59 L HN 0.547 nan 8.230 nan 0.000 0.432 60 Q N 0.354 120.167 119.800 0.022 0.000 2.152 60 Q HA -0.232 4.109 4.340 0.003 0.000 0.206 60 Q C 2.214 178.309 176.000 0.159 0.000 0.985 60 Q CA 1.676 57.524 55.803 0.076 0.000 0.863 60 Q CB 0.032 28.803 28.738 0.055 0.000 0.904 60 Q HN 0.563 nan 8.270 nan 0.000 0.422 61 I N -0.207 120.419 120.570 0.093 0.000 2.852 61 I HA -0.139 4.033 4.170 0.003 0.000 0.264 61 I C 2.321 178.428 176.117 -0.017 0.000 1.179 61 I CA 0.391 61.720 61.300 0.048 0.000 1.480 61 I CB -0.150 37.859 38.000 0.016 0.000 1.111 61 I HN 0.167 nan 8.210 nan 0.000 0.441 62 K N 1.452 121.820 120.400 -0.053 0.000 2.097 62 K HA -0.195 4.127 4.320 0.003 0.000 0.206 62 K C 1.858 178.336 176.600 -0.203 0.000 1.049 62 K CA 1.379 57.551 56.287 -0.191 0.000 0.933 62 K CB 0.094 32.444 32.500 -0.250 0.000 0.717 62 K HN 0.265 nan 8.250 nan 0.000 0.442 63 E N 0.750 120.916 120.200 -0.056 0.000 2.085 63 E HA -0.217 4.135 4.350 0.003 0.000 0.194 63 E C 2.073 178.732 176.600 0.099 0.000 0.994 63 E CA 1.045 57.467 56.400 0.036 0.000 0.801 63 E CB -0.051 29.696 29.700 0.078 0.000 0.743 63 E HN 0.322 nan 8.360 nan 0.000 0.453 64 L N 0.434 121.717 121.223 0.099 0.000 1.994 64 L HA -0.246 4.096 4.340 0.003 0.000 0.208 64 L C 2.500 179.453 176.870 0.139 0.000 1.071 64 L CA 1.311 56.206 54.840 0.091 0.000 0.745 64 L CB -0.270 41.703 42.059 -0.144 0.000 0.892 64 L HN 0.371 nan 8.230 nan 0.000 0.431 65 C N -0.835 118.501 119.300 0.060 0.000 2.442 65 C HA -0.198 4.263 4.460 0.003 0.000 0.279 65 C C 2.599 177.744 174.990 0.259 0.000 1.237 65 C CA 0.574 59.651 59.018 0.098 0.000 1.722 65 C CB -1.398 26.364 27.740 0.036 0.000 2.056 65 C HN 0.575 nan 8.230 nan 0.000 0.469 66 H N 1.111 120.246 119.070 0.108 0.000 2.390 66 H HA -0.086 4.472 4.556 0.003 0.000 0.298 66 H C 2.366 177.747 175.328 0.087 0.000 1.106 66 H CA 1.830 57.954 56.048 0.126 0.000 1.297 66 H CB -0.935 28.884 29.762 0.095 0.000 1.375 66 H HN 0.499 nan 8.280 nan 0.000 0.509 67 A N 0.311 123.256 122.820 0.210 0.000 1.917 67 A HA -0.225 4.097 4.320 0.003 0.000 0.219 67 A C 1.416 178.980 177.584 -0.034 0.000 1.182 67 A CA 1.983 54.062 52.037 0.071 0.000 0.633 67 A CB -0.617 18.421 19.000 0.064 0.000 0.819 67 A HN 0.539 nan 8.150 nan 0.000 0.448 68 H N -1.691 117.409 119.070 0.049 0.000 2.519 68 H HA 0.196 4.754 4.556 0.003 0.000 0.289 68 H C 0.502 175.851 175.328 0.035 0.000 1.040 68 H CA 0.308 56.370 56.048 0.023 0.000 1.165 68 H CB -0.109 29.649 29.762 -0.007 0.000 1.462 68 H HN 0.577 nan 8.280 nan 0.000 0.555 69 N N 0.443 119.239 118.700 0.160 0.000 2.740 69 N HA -0.184 4.558 4.740 0.003 0.000 0.248 69 N C -1.037 174.605 175.510 0.219 0.000 1.062 69 N CA 0.788 53.955 53.050 0.195 0.000 0.704 69 N CB -1.061 37.484 38.487 0.096 0.000 0.968 69 N HN 0.285 nan 8.380 nan 0.000 0.547 70 V N -0.604 119.381 119.914 0.119 0.000 2.638 70 V HA 0.836 4.957 4.120 0.003 0.000 0.306 70 V C -2.431 173.445 176.094 -0.364 0.000 1.052 70 V CA -1.846 60.313 62.300 -0.235 0.000 0.885 70 V CB 2.159 33.876 31.823 -0.177 0.000 0.999 70 V HN 0.031 nan 8.190 nan 0.000 0.424 71 P HA 0.312 nan 4.420 nan 0.000 0.270 71 P C -1.154 176.002 177.300 -0.240 0.000 1.223 71 P CA -0.196 62.454 63.100 -0.750 0.000 0.785 71 P CB 0.583 31.478 31.700 -1.341 0.000 0.923 72 L N 2.766 123.979 121.223 -0.017 0.000 2.333 72 L HA 0.527 4.869 4.340 0.003 0.000 0.280 72 L C -1.073 175.865 176.870 0.114 0.000 1.004 72 L CA -0.312 54.547 54.840 0.031 0.000 0.820 72 L CB 0.590 42.660 42.059 0.018 0.000 1.247 72 L HN 0.228 nan 8.230 nan 0.000 0.416 73 I N 5.653 126.315 120.570 0.154 0.000 2.493 73 I HA 0.461 4.633 4.170 0.003 0.000 0.298 73 I C -0.532 175.727 176.117 0.236 0.000 0.998 73 I CA -0.653 60.790 61.300 0.239 0.000 1.137 73 I CB 2.000 40.208 38.000 0.346 0.000 1.310 73 I HN 0.541 nan 8.210 nan 0.000 0.445 74 I N 5.301 126.009 120.570 0.230 0.000 2.646 74 I HA 0.376 4.548 4.170 0.003 0.000 0.299 74 I C -0.589 175.673 176.117 0.242 0.000 1.036 74 I CA -0.545 60.890 61.300 0.224 0.000 1.074 74 I CB 2.134 40.221 38.000 0.144 0.000 1.258 74 I HN 0.642 nan 8.210 nan 0.000 0.430 75 N N 3.940 122.800 118.700 0.267 0.000 2.369 75 N HA 0.197 4.939 4.740 0.003 0.000 0.287 75 N C -1.514 174.151 175.510 0.257 0.000 1.067 75 N CA -0.528 52.673 53.050 0.252 0.000 0.888 75 N CB 2.387 41.034 38.487 0.267 0.000 1.616 75 N HN 0.668 nan 8.380 nan 0.000 0.482 76 D N 1.507 122.033 120.400 0.210 0.000 2.538 76 D HA 0.143 4.784 4.640 0.003 0.000 0.231 76 D C -0.437 175.929 176.300 0.109 0.000 1.229 76 D CA -0.286 53.811 54.000 0.163 0.000 0.828 76 D CB 0.156 41.046 40.800 0.150 0.000 1.035 76 D HN 0.340 nan 8.370 nan 0.000 0.495 77 R N 0.968 121.520 120.500 0.088 0.000 2.429 77 R HA 0.320 4.661 4.340 0.003 0.000 0.302 77 R C 0.851 177.134 176.300 -0.028 0.000 1.268 77 R CA -0.217 55.884 56.100 0.001 0.000 1.090 77 R CB 0.526 30.771 30.300 -0.091 0.000 1.102 77 R HN 0.246 nan 8.270 nan 0.000 0.522 78 I N 1.962 122.532 120.570 -0.000 0.000 2.226 78 I HA -0.342 3.830 4.170 0.003 0.000 0.245 78 I C 1.834 177.937 176.117 -0.024 0.000 1.100 78 I CA 1.387 62.686 61.300 -0.002 0.000 1.374 78 I CB -0.201 37.801 38.000 0.003 0.000 1.057 78 I HN 0.582 nan 8.210 nan 0.000 0.413 79 D N 1.125 121.504 120.400 -0.035 0.000 2.092 79 D HA -0.170 4.472 4.640 0.003 0.000 0.193 79 D C 2.047 178.301 176.300 -0.077 0.000 0.994 79 D CA 1.366 55.339 54.000 -0.045 0.000 0.828 79 D CB -1.098 39.679 40.800 -0.038 0.000 0.963 79 D HN 0.212 nan 8.370 nan 0.000 0.450 80 V N 1.056 120.886 119.914 -0.139 0.000 2.469 80 V HA -0.197 3.925 4.120 0.003 0.000 0.251 80 V C 2.751 178.761 176.094 -0.139 0.000 1.064 80 V CA 1.690 63.864 62.300 -0.210 0.000 1.066 80 V CB -1.025 30.512 31.823 -0.477 0.000 0.667 80 V HN 0.434 nan 8.190 nan 0.000 0.461 81 A N -0.228 122.539 122.820 -0.088 0.000 1.858 81 A HA -0.228 4.094 4.320 0.003 0.000 0.216 81 A C 2.245 179.827 177.584 -0.004 0.000 1.190 81 A CA 2.223 54.246 52.037 -0.023 0.000 0.617 81 A CB -0.459 18.549 19.000 0.015 0.000 0.827 81 A HN 0.475 nan 8.150 nan 0.000 0.443 82 M N -0.445 119.150 119.600 -0.008 0.000 2.117 82 M HA -0.134 4.348 4.480 0.003 0.000 0.262 82 M C 2.518 178.815 176.300 -0.004 0.000 1.065 82 M CA 1.440 56.741 55.300 0.002 0.000 1.114 82 M CB -0.460 32.139 32.600 -0.002 0.000 1.361 82 M HN 0.472 nan 8.290 nan 0.000 0.408 83 A N 0.935 123.742 122.820 -0.023 0.000 1.940 83 A HA -0.144 4.178 4.320 0.003 0.000 0.219 83 A C 1.952 179.525 177.584 -0.017 0.000 1.176 83 A CA 1.788 53.810 52.037 -0.024 0.000 0.631 83 A CB -0.973 18.002 19.000 -0.042 0.000 0.814 83 A HN 0.723 nan 8.150 nan 0.000 0.446 84 I N -4.661 115.896 120.570 -0.021 0.000 3.928 84 I HA 0.510 4.682 4.170 0.003 0.000 0.335 84 I C 0.974 177.099 176.117 0.013 0.000 1.325 84 I CA 0.390 61.684 61.300 -0.011 0.000 1.107 84 I CB -0.171 37.814 38.000 -0.026 0.000 1.014 84 I HN 0.323 nan 8.210 nan 0.000 0.400 85 G N 2.107 110.924 108.800 0.028 0.000 2.351 85 G HA2 -0.132 3.829 3.960 0.003 0.000 0.297 85 G HA3 -0.132 3.829 3.960 0.003 0.000 0.297 85 G C 0.292 175.246 174.900 0.090 0.000 1.054 85 G CA 0.138 45.274 45.100 0.060 0.000 1.123 85 G HN 0.949 nan 8.290 nan 0.000 0.512 86 A N -0.395 122.475 122.820 0.082 0.000 2.296 86 A HA 0.652 4.974 4.320 0.003 0.000 0.264 86 A C 1.173 178.862 177.584 0.176 0.000 1.097 86 A CA 0.361 52.466 52.037 0.113 0.000 0.811 86 A CB 0.505 19.559 19.000 0.092 0.000 1.072 86 A HN 0.289 nan 8.150 nan 0.000 0.495 87 D N -0.466 120.071 120.400 0.229 0.000 2.367 87 D HA 0.309 4.950 4.640 0.003 0.000 0.207 87 D C 0.679 177.182 176.300 0.338 0.000 1.034 87 D CA 1.468 55.659 54.000 0.319 0.000 0.861 87 D CB 0.596 41.598 40.800 0.337 0.000 0.943 87 D HN 0.774 nan 8.370 nan 0.000 0.515 88 G N 0.755 109.707 108.800 0.254 0.000 2.368 88 G HA2 0.468 4.429 3.960 0.003 0.000 0.293 88 G HA3 0.468 4.429 3.960 0.003 0.000 0.293 88 G C -1.701 173.323 174.900 0.207 0.000 1.467 88 G CA -0.851 44.379 45.100 0.216 0.000 0.804 88 G HN 0.096 nan 8.290 nan 0.000 0.535 89 I N -1.940 118.741 120.570 0.185 0.000 2.730 89 I HA 0.821 4.992 4.170 0.003 0.000 0.298 89 I C -1.079 175.169 176.117 0.219 0.000 1.089 89 I CA -1.193 60.221 61.300 0.190 0.000 1.041 89 I CB 2.543 40.609 38.000 0.110 0.000 1.235 89 I HN 0.648 nan 8.210 nan 0.000 0.423 90 H N 4.775 123.955 119.070 0.183 0.000 2.466 90 H HA 0.793 5.351 4.556 0.003 0.000 0.338 90 H C -1.043 174.365 175.328 0.133 0.000 1.091 90 H CA -0.481 55.664 56.048 0.162 0.000 1.207 90 H CB 1.774 31.683 29.762 0.245 0.000 1.466 90 H HN 0.690 nan 8.280 nan 0.000 0.493 91 V N 2.567 122.436 119.914 -0.074 0.000 3.001 91 V HA 0.871 4.992 4.120 0.003 0.000 0.314 91 V C 0.317 176.504 176.094 0.156 0.000 1.099 91 V CA -0.341 62.033 62.300 0.123 0.000 0.989 91 V CB 1.627 33.514 31.823 0.108 0.000 1.040 91 V HN 0.880 nan 8.190 nan 0.000 0.434 92 G N 0.498 109.412 108.800 0.191 0.000 2.557 92 G HA2 0.444 4.406 3.960 0.003 0.000 0.302 92 G HA3 0.444 4.406 3.960 0.003 0.000 0.302 92 G C 0.092 175.054 174.900 0.104 0.000 1.311 92 G CA -0.091 45.077 45.100 0.113 0.000 1.030 92 G HN 0.875 nan 8.290 nan 0.000 0.509 93 Q N -1.082 118.693 119.800 -0.042 0.000 2.297 93 Q HA -0.014 4.328 4.340 0.003 0.000 0.204 93 Q C 0.962 177.021 176.000 0.099 0.000 0.962 93 Q CA 1.416 57.197 55.803 -0.037 0.000 0.879 93 Q CB 0.204 28.845 28.738 -0.162 0.000 0.947 93 Q HN 0.502 nan 8.270 nan 0.000 0.462 94 D N 0.197 120.644 120.400 0.078 0.000 2.424 94 D HA 0.096 4.738 4.640 0.003 0.000 0.220 94 D C -0.544 175.809 176.300 0.088 0.000 1.150 94 D CA 0.040 54.086 54.000 0.076 0.000 0.831 94 D CB 0.313 41.142 40.800 0.049 0.000 0.981 94 D HN 0.206 nan 8.370 nan 0.000 0.500 95 D N -0.004 120.468 120.400 0.119 0.000 2.567 95 D HA 0.160 4.801 4.640 0.003 0.000 0.275 95 D C 0.540 176.898 176.300 0.096 0.000 1.195 95 D CA -0.659 53.405 54.000 0.106 0.000 1.087 95 D CB 0.746 41.617 40.800 0.119 0.000 1.165 95 D HN -0.059 nan 8.370 nan 0.000 0.609 96 M N 1.385 121.026 119.600 0.068 0.000 2.284 96 M HA 0.128 4.610 4.480 0.003 0.000 0.351 96 M C -2.303 174.007 176.300 0.016 0.000 1.443 96 M CA -0.494 54.827 55.300 0.035 0.000 1.031 96 M CB 0.546 33.157 32.600 0.018 0.000 1.893 96 M HN -0.102 nan 8.290 nan 0.000 0.456 97 P HA -0.091 nan 4.420 nan 0.000 0.264 97 P C 0.575 177.801 177.300 -0.123 0.000 1.179 97 P CA -0.117 62.958 63.100 -0.041 0.000 0.763 97 P CB 0.319 32.001 31.700 -0.030 0.000 0.806 98 I N 5.328 125.748 120.570 -0.250 0.000 2.179 98 I HA -0.132 4.040 4.170 0.003 0.000 0.242 98 I C -0.571 175.419 176.117 -0.212 0.000 1.088 98 I CA 1.953 63.059 61.300 -0.324 0.000 1.357 98 I CB -2.676 34.977 38.000 -0.579 0.000 1.051 98 I HN 0.387 nan 8.210 nan 0.000 0.409 99 P HA -0.219 nan 4.420 nan 0.000 0.215 99 P C 2.075 179.318 177.300 -0.095 0.000 1.163 99 P CA 1.870 64.894 63.100 -0.127 0.000 0.894 99 P CB -0.200 31.438 31.700 -0.104 0.000 0.791 100 M N -1.320 118.232 119.600 -0.079 0.000 2.106 100 M HA -0.172 4.310 4.480 0.003 0.000 0.259 100 M C 2.383 178.649 176.300 -0.056 0.000 1.068 100 M CA 1.852 57.118 55.300 -0.056 0.000 1.100 100 M CB -0.874 31.701 32.600 -0.041 0.000 1.351 100 M HN -0.100 nan 8.290 nan 0.000 0.404 101 I N -0.770 119.757 120.570 -0.071 0.000 2.202 101 I HA -0.261 3.911 4.170 0.003 0.000 0.242 101 I C 2.642 178.723 176.117 -0.061 0.000 1.091 101 I CA 1.000 62.262 61.300 -0.062 0.000 1.368 101 I CB -0.522 37.431 38.000 -0.080 0.000 1.058 101 I HN 0.230 nan 8.210 nan 0.000 0.410 102 R N 1.827 122.277 120.500 -0.082 0.000 2.091 102 R HA -0.185 4.156 4.340 0.003 0.000 0.238 102 R C 2.142 178.408 176.300 -0.056 0.000 1.136 102 R CA 1.658 57.712 56.100 -0.076 0.000 0.959 102 R CB -0.549 29.692 30.300 -0.099 0.000 0.856 102 R HN 0.222 nan 8.270 nan 0.000 0.437 103 K N -0.059 120.309 120.400 -0.055 0.000 2.147 103 K HA -0.097 4.225 4.320 0.003 0.000 0.205 103 K C 1.767 178.349 176.600 -0.031 0.000 1.049 103 K CA 1.510 57.772 56.287 -0.042 0.000 0.936 103 K CB -0.034 32.442 32.500 -0.040 0.000 0.722 103 K HN 0.253 nan 8.250 nan 0.000 0.446 104 L N 0.154 121.360 121.223 -0.029 0.000 2.168 104 L HA -0.051 4.291 4.340 0.003 0.000 0.203 104 L C 2.298 179.159 176.870 -0.014 0.000 1.078 104 L CA 0.498 55.327 54.840 -0.019 0.000 0.780 104 L CB -0.437 41.612 42.059 -0.017 0.000 0.939 104 L HN 0.019 nan 8.230 nan 0.000 0.451 105 V N -2.328 117.576 119.914 -0.015 0.000 3.235 105 V HA 0.402 4.524 4.120 0.003 0.000 0.259 105 V C 1.133 177.225 176.094 -0.004 0.000 1.133 105 V CA 0.088 62.385 62.300 -0.005 0.000 1.128 105 V CB -1.276 30.547 31.823 0.000 0.000 0.757 105 V HN 0.461 nan 8.190 nan 0.000 0.469 106 G N 1.027 109.818 108.800 -0.015 0.000 2.881 106 G HA2 -0.151 3.811 3.960 0.003 0.000 0.681 106 G HA3 -0.151 3.811 3.960 0.003 0.000 0.681 106 G C -2.067 172.824 174.900 -0.014 0.000 1.567 106 G CA -0.350 44.740 45.100 -0.017 0.000 1.013 106 G HN 0.551 nan 8.290 nan 0.000 0.580 107 P HA 0.225 nan 4.420 nan 0.000 0.272 107 P C 0.654 177.957 177.300 0.005 0.000 1.239 107 P CA 1.099 64.188 63.100 -0.018 0.000 0.807 107 P CB 0.197 31.884 31.700 -0.022 0.000 0.951 108 D N -3.902 116.507 120.400 0.015 0.000 2.001 108 D HA -0.155 4.487 4.640 0.003 0.000 0.175 108 D C 0.234 176.575 176.300 0.068 0.000 1.313 108 D CA 1.314 55.342 54.000 0.046 0.000 1.259 108 D CB -1.450 39.380 40.800 0.050 0.000 1.284 108 D HN 0.363 nan 8.370 nan 0.000 0.549 109 M N 1.727 121.355 119.600 0.047 0.000 2.209 109 M HA 0.404 4.886 4.480 0.003 0.000 0.355 109 M C -0.441 175.865 176.300 0.011 0.000 1.171 109 M CA -0.640 54.697 55.300 0.061 0.000 1.069 109 M CB 1.408 34.044 32.600 0.059 0.000 1.622 109 M HN -0.178 nan 8.290 nan 0.000 0.459 110 V N 6.612 126.511 119.914 -0.024 0.000 2.572 110 V HA 0.136 4.258 4.120 0.003 0.000 0.291 110 V C 0.134 176.235 176.094 0.012 0.000 1.039 110 V CA 0.284 62.521 62.300 -0.105 0.000 1.055 110 V CB 0.464 32.027 31.823 -0.434 0.000 0.969 110 V HN 0.695 nan 8.190 nan 0.000 0.482 111 I N 4.449 125.011 120.570 -0.014 0.000 2.382 111 I HA 0.467 4.638 4.170 0.003 0.000 0.285 111 I C 0.732 176.702 176.117 -0.245 0.000 1.007 111 I CA -0.160 61.093 61.300 -0.078 0.000 1.142 111 I CB 1.574 39.504 38.000 -0.116 0.000 1.289 111 I HN 0.720 nan 8.210 nan 0.000 0.453 112 G N 5.249 113.799 108.800 -0.417 0.000 2.367 112 G HA2 0.405 4.367 3.960 0.003 0.000 0.314 112 G HA3 0.405 4.367 3.960 0.003 0.000 0.314 112 G C -2.020 172.396 174.900 -0.807 0.000 1.130 112 G CA -0.195 44.208 45.100 -1.162 0.000 0.864 112 G HN 0.529 nan 8.290 nan 0.000 0.486 113 W N 1.600 122.377 121.300 -0.872 0.000 2.839 113 W HA 0.566 5.227 4.660 0.002 0.000 0.334 113 W C -0.234 176.092 176.519 -0.321 0.000 1.064 113 W CA -1.250 55.763 57.345 -0.553 0.000 1.236 113 W CB 1.988 31.269 29.460 -0.298 0.000 1.405 113 W HN 0.427 nan 8.180 nan 0.000 0.478 114 S N 3.149 118.682 115.700 -0.279 0.000 2.481 114 S HA 0.483 4.955 4.470 0.003 0.000 0.276 114 S C -0.588 173.733 174.600 -0.466 0.000 1.247 114 S CA -0.336 57.766 58.200 -0.163 0.000 1.053 114 S CB 0.477 63.669 63.200 -0.013 0.000 0.925 114 S HN 0.226 nan 8.310 nan 0.000 0.491 115 V N 2.729 122.454 119.914 -0.314 0.000 2.577 115 V HA 0.606 4.728 4.120 0.003 0.000 0.303 115 V C 0.848 176.788 176.094 -0.256 0.000 1.042 115 V CA -0.617 61.473 62.300 -0.349 0.000 0.872 115 V CB 1.837 33.499 31.823 -0.267 0.000 0.998 115 V HN 0.959 nan 8.190 nan 0.000 0.423 116 G N 2.981 111.622 108.800 -0.265 0.000 3.079 116 G HA2 0.365 4.327 3.960 0.003 0.000 0.233 116 G HA3 0.365 4.327 3.960 0.003 0.000 0.233 116 G C -0.215 174.219 174.900 -0.777 0.000 1.062 116 G CA 0.221 45.025 45.100 -0.495 0.000 0.809 116 G HN 0.424 nan 8.290 nan 0.000 0.535 117 F N -1.134 118.735 119.950 -0.135 0.000 2.599 117 F HA 0.432 4.961 4.527 0.003 0.000 0.311 117 F C -1.946 173.802 175.800 -0.087 0.000 1.076 117 F CA -2.195 55.745 58.000 -0.100 0.000 0.937 117 F CB 2.240 41.186 39.000 -0.089 0.000 1.282 117 F HN -0.238 nan 8.300 nan 0.000 0.460 118 P HA -0.135 nan 4.420 nan 0.000 0.215 118 P C 1.034 178.374 177.300 0.066 0.000 1.153 118 P CA 1.523 64.657 63.100 0.058 0.000 0.853 118 P CB 0.293 32.021 31.700 0.046 0.000 0.788 119 E N 0.064 120.313 120.200 0.081 0.000 2.169 119 E HA -0.232 4.119 4.350 0.003 0.000 0.202 119 E C 1.742 178.381 176.600 0.064 0.000 1.016 119 E CA 1.498 57.927 56.400 0.048 0.000 0.817 119 E CB -0.770 28.931 29.700 0.001 0.000 0.736 119 E HN 0.484 nan 8.360 nan 0.000 0.462 120 E N -0.487 119.754 120.200 0.068 0.000 2.358 120 E HA -0.038 4.314 4.350 0.003 0.000 0.195 120 E C 1.716 178.399 176.600 0.139 0.000 1.010 120 E CA 0.387 56.826 56.400 0.065 0.000 0.856 120 E CB 0.298 29.924 29.700 -0.124 0.000 0.795 120 E HN 0.080 nan 8.360 nan 0.000 0.504 121 V N 1.637 121.601 119.914 0.084 0.000 2.591 121 V HA -0.179 3.943 4.120 0.003 0.000 0.249 121 V C 1.529 177.678 176.094 0.091 0.000 1.053 121 V CA 1.482 63.829 62.300 0.078 0.000 1.068 121 V CB -0.257 31.573 31.823 0.011 0.000 0.689 121 V HN 0.191 nan 8.190 nan 0.000 0.462 122 D N 0.406 120.855 120.400 0.083 0.000 2.092 122 D HA -0.183 4.458 4.640 0.003 0.000 0.193 122 D C 2.171 178.536 176.300 0.109 0.000 0.994 122 D CA 1.461 55.508 54.000 0.079 0.000 0.828 122 D CB -0.151 40.684 40.800 0.060 0.000 0.963 122 D HN 0.526 nan 8.370 nan 0.000 0.450 123 E N 0.479 120.764 120.200 0.143 0.000 2.058 123 E HA -0.153 4.199 4.350 0.003 0.000 0.194 123 E C 2.307 178.997 176.600 0.150 0.000 0.997 123 E CA 0.351 56.844 56.400 0.155 0.000 0.801 123 E CB -0.237 29.602 29.700 0.231 0.000 0.746 123 E HN 0.222 nan 8.360 nan 0.000 0.450 124 L N 0.624 121.991 121.223 0.241 0.000 2.129 124 L HA -0.219 4.122 4.340 0.003 0.000 0.212 124 L C 2.025 179.034 176.870 0.231 0.000 1.087 124 L CA 1.322 56.284 54.840 0.203 0.000 0.757 124 L CB -0.021 42.222 42.059 0.307 0.000 0.896 124 L HN 0.019 nan 8.230 nan 0.000 0.434 125 S N -0.198 115.626 115.700 0.206 0.000 2.387 125 S HA -0.027 4.445 4.470 0.003 0.000 0.221 125 S C 2.092 176.837 174.600 0.242 0.000 1.041 125 S CA 1.113 59.482 58.200 0.282 0.000 0.959 125 S CB -0.137 63.151 63.200 0.146 0.000 0.843 125 S HN 0.584 nan 8.310 nan 0.000 0.488 126 K N 1.203 121.682 120.400 0.133 0.000 2.633 126 K HA 0.178 4.500 4.320 0.003 0.000 0.193 126 K C 1.315 177.934 176.600 0.033 0.000 1.033 126 K CA 0.859 57.191 56.287 0.075 0.000 0.980 126 K CB -1.096 31.435 32.500 0.052 0.000 0.800 126 K HN 0.506 nan 8.250 nan 0.000 0.493 127 M N -1.169 118.454 119.600 0.038 0.000 2.367 127 M HA 0.235 4.716 4.480 0.003 0.000 0.256 127 M C 1.229 177.448 176.300 -0.135 0.000 1.091 127 M CA 0.442 55.714 55.300 -0.047 0.000 1.049 127 M CB 0.471 33.026 32.600 -0.076 0.000 1.406 127 M HN 0.467 nan 8.290 nan 0.000 0.498 128 G N 1.996 110.705 108.800 -0.151 0.000 2.804 128 G HA2 -0.187 3.775 3.960 0.003 0.000 0.230 128 G HA3 -0.187 3.775 3.960 0.003 0.000 0.230 128 G C -2.983 171.252 174.900 -1.108 0.000 1.386 128 G CA -1.154 43.587 45.100 -0.599 0.000 0.875 128 G HN 0.112 nan 8.290 nan 0.000 0.557 129 P HA 0.303 nan 4.420 nan 0.000 0.275 129 P C 0.411 177.323 177.300 -0.647 0.000 1.270 129 P CA 0.458 62.686 63.100 -1.454 0.000 0.791 129 P CB 0.124 31.259 31.700 -0.942 0.000 1.089 130 D N -1.539 118.612 120.400 -0.415 0.000 2.755 130 D HA -0.204 4.438 4.640 0.003 0.000 0.228 130 D C 0.561 176.743 176.300 -0.197 0.000 1.172 130 D CA 0.944 54.817 54.000 -0.211 0.000 0.630 130 D CB -0.446 40.267 40.800 -0.146 0.000 1.040 130 D HN 0.123 nan 8.370 nan 0.000 0.418 131 M N -1.444 118.025 119.600 -0.218 0.000 3.207 131 M HA 0.184 4.666 4.480 0.003 0.000 0.202 131 M C 0.583 176.809 176.300 -0.124 0.000 1.730 131 M CA 0.325 55.523 55.300 -0.170 0.000 1.461 131 M CB -0.317 32.170 32.600 -0.188 0.000 1.013 131 M HN -0.206 nan 8.290 nan 0.000 0.592 132 V N 2.631 122.527 119.914 -0.030 0.000 2.383 132 V HA 0.136 4.258 4.120 0.003 0.000 0.275 132 V C 0.120 176.317 176.094 0.173 0.000 1.036 132 V CA -0.188 62.117 62.300 0.009 0.000 0.889 132 V CB 1.236 33.064 31.823 0.008 0.000 0.985 132 V HN 0.356 nan 8.190 nan 0.000 0.459 133 D N 2.787 123.235 120.400 0.080 0.000 2.262 133 D HA 0.114 4.755 4.640 0.003 0.000 0.212 133 D C 0.083 176.491 176.300 0.180 0.000 0.964 133 D CA 1.202 55.301 54.000 0.166 0.000 0.875 133 D CB 0.373 41.241 40.800 0.114 0.000 0.996 133 D HN 0.675 nan 8.370 nan 0.000 0.497 134 Y N -0.270 120.035 120.300 0.007 0.000 2.625 134 Y HA 0.576 5.127 4.550 0.003 0.000 0.338 134 Y C -1.550 174.351 175.900 0.002 0.000 1.123 134 Y CA -1.818 56.228 58.100 -0.090 0.000 1.046 134 Y CB 0.924 39.216 38.460 -0.281 0.000 1.299 134 Y HN -0.160 nan 8.280 nan 0.000 0.464 135 I N 0.077 120.703 120.570 0.093 0.000 2.686 135 I HA 0.916 5.088 4.170 0.003 0.000 0.295 135 I C -0.402 175.833 176.117 0.197 0.000 1.114 135 I CA -1.315 60.011 61.300 0.043 0.000 1.038 135 I CB 2.594 40.599 38.000 0.009 0.000 1.238 135 I HN 1.031 nan 8.210 nan 0.000 0.420 136 G N 4.824 113.748 108.800 0.206 0.000 2.356 136 G HA2 0.511 4.472 3.960 0.003 0.000 0.312 136 G HA3 0.511 4.472 3.960 0.003 0.000 0.312 136 G C -0.113 174.794 174.900 0.011 0.000 1.096 136 G CA -0.606 44.591 45.100 0.162 0.000 0.950 136 G HN 0.759 nan 8.290 nan 0.000 0.428 137 V N 2.809 122.703 119.914 -0.033 0.000 2.415 137 V HA 0.643 4.765 4.120 0.003 0.000 0.267 137 V C 1.271 177.281 176.094 -0.140 0.000 1.042 137 V CA -0.204 62.035 62.300 -0.102 0.000 1.000 137 V CB -0.241 31.517 31.823 -0.108 0.000 1.015 137 V HN 1.465 nan 8.190 nan 0.000 0.478 138 G N 5.136 113.824 108.800 -0.187 0.000 2.531 138 G HA2 -0.229 3.733 3.960 0.003 0.000 0.477 138 G HA3 -0.229 3.733 3.960 0.003 0.000 0.477 138 G C 0.150 174.947 174.900 -0.171 0.000 1.342 138 G CA 0.326 45.290 45.100 -0.227 0.000 0.911 138 G HN 1.262 nan 8.290 nan 0.000 0.532 139 T N 1.486 115.934 114.554 -0.176 0.000 2.801 139 T HA 0.466 4.817 4.350 0.003 0.000 0.306 139 T C 1.820 176.414 174.700 -0.178 0.000 1.020 139 T CA -0.352 61.671 62.100 -0.129 0.000 0.948 139 T CB 1.080 69.900 68.868 -0.081 0.000 0.962 139 T HN 0.477 nan 8.240 nan 0.000 0.465 140 L N 2.255 123.366 121.223 -0.185 0.000 2.017 140 L HA 0.068 4.410 4.340 0.003 0.000 0.208 140 L C 0.116 176.572 176.870 -0.689 0.000 1.073 140 L CA 1.647 56.239 54.840 -0.413 0.000 0.745 140 L CB -0.111 41.777 42.059 -0.285 0.000 0.894 140 L HN 0.501 nan 8.230 nan 0.000 0.432 141 F N -2.159 117.767 119.950 -0.041 0.000 2.620 141 F HA 0.460 4.988 4.527 0.003 0.000 0.320 141 F C -2.275 173.527 175.800 0.002 0.000 1.069 141 F CA -2.676 55.320 58.000 -0.008 0.000 0.953 141 F CB 0.519 39.529 39.000 0.016 0.000 1.322 141 F HN -0.349 nan 8.300 nan 0.000 0.479 142 P HA 0.270 nan 4.420 nan 0.000 0.272 142 P C -0.671 176.697 177.300 0.112 0.000 1.223 142 P CA -0.090 63.083 63.100 0.121 0.000 0.784 142 P CB 1.113 32.881 31.700 0.113 0.000 0.923 143 T N 1.406 116.003 114.554 0.072 0.000 2.885 143 T HA 0.281 4.633 4.350 0.003 0.000 0.322 143 T C -0.074 174.649 174.700 0.039 0.000 1.387 143 T CA -0.493 61.646 62.100 0.064 0.000 1.041 143 T CB 0.409 69.317 68.868 0.067 0.000 1.287 143 T HN -0.058 nan 8.240 nan 0.000 0.491 144 L N 3.225 124.468 121.223 0.033 0.000 2.592 144 L HA 0.249 4.591 4.340 0.003 0.000 0.227 144 L C 2.311 179.190 176.870 0.015 0.000 1.127 144 L CA 0.910 55.762 54.840 0.020 0.000 0.884 144 L CB -1.165 40.903 42.059 0.015 0.000 1.065 144 L HN 0.743 nan 8.230 nan 0.000 0.457 145 T N -1.057 113.507 114.554 0.017 0.000 2.896 145 T HA -0.058 4.293 4.350 0.003 0.000 0.263 145 T C 1.089 175.789 174.700 -0.001 0.000 1.050 145 T CA 0.748 62.852 62.100 0.006 0.000 1.140 145 T CB 0.273 69.142 68.868 0.001 0.000 0.877 145 T HN -0.009 nan 8.240 nan 0.000 0.457 146 K N 1.723 122.123 120.400 -0.000 0.000 2.118 146 K HA 0.298 4.620 4.320 0.003 0.000 0.267 146 K C 0.747 177.350 176.600 0.004 0.000 0.991 146 K CA -0.423 55.863 56.287 -0.002 0.000 0.916 146 K CB 0.778 33.273 32.500 -0.007 0.000 1.041 146 K HN 0.022 nan 8.250 nan 0.000 0.455 147 K N 0.973 121.377 120.400 0.006 0.000 2.436 147 K HA -0.223 4.099 4.320 0.003 0.000 0.228 147 K C 0.882 177.489 176.600 0.010 0.000 0.733 147 K CA 2.076 58.369 56.287 0.009 0.000 0.930 147 K CB -1.005 31.503 32.500 0.013 0.000 0.423 147 K HN 0.770 nan 8.250 nan 0.000 0.939 151 K N 1.301 121.741 120.400 0.067 0.000 2.591 151 K HA 0.582 4.903 4.320 0.003 0.000 0.280 151 K C 0.865 177.482 176.600 0.028 0.000 0.964 151 K CA 0.631 56.974 56.287 0.093 0.000 1.014 151 K CB -0.904 31.720 32.500 0.206 0.000 0.877 151 K HN 1.843 nan 8.250 nan 0.000 0.502 152 A N 2.706 125.540 122.820 0.023 0.000 2.250 152 A HA 0.665 4.987 4.320 0.003 0.000 0.283 152 A C -2.012 175.534 177.584 -0.063 0.000 1.206 152 A CA -1.065 50.966 52.037 -0.010 0.000 0.840 152 A CB -0.171 18.830 19.000 0.001 0.000 1.220 152 A HN 0.704 nan 8.150 nan 0.000 0.505 153 P HA 0.367 nan 4.420 nan 0.000 0.271 153 P C 0.219 177.405 177.300 -0.190 0.000 1.220 153 P CA 0.497 63.514 63.100 -0.137 0.000 0.768 153 P CB 0.784 32.425 31.700 -0.097 0.000 0.848 154 M N 1.865 121.306 119.600 -0.265 0.000 2.475 154 M HA 0.411 4.893 4.480 0.003 0.000 0.261 154 M C 1.177 177.290 176.300 -0.311 0.000 1.177 154 M CA 0.485 55.624 55.300 -0.268 0.000 0.979 154 M CB -1.293 31.114 32.600 -0.322 0.000 1.482 154 M HN 0.564 nan 8.290 nan 0.000 0.484 155 G N 0.734 109.268 108.800 -0.444 0.000 2.531 155 G HA2 -0.359 3.603 3.960 0.003 0.000 0.477 155 G HA3 -0.359 3.603 3.960 0.003 0.000 0.477 155 G C 1.130 175.761 174.900 -0.449 0.000 1.342 155 G CA 1.841 46.572 45.100 -0.616 0.000 0.911 155 G HN 1.554 nan 8.290 nan 0.000 0.532 156 T N -1.913 112.442 114.554 -0.332 0.000 2.812 156 T HA 0.207 4.559 4.350 0.003 0.000 0.264 156 T C 2.738 177.323 174.700 -0.190 0.000 1.042 156 T CA 2.473 64.444 62.100 -0.216 0.000 1.140 156 T CB -0.636 68.148 68.868 -0.140 0.000 0.870 156 T HN 1.828 nan 8.240 nan 0.000 0.445 157 A N 1.984 124.715 122.820 -0.148 0.000 1.948 157 A HA 0.103 4.424 4.320 0.003 0.000 0.220 157 A C 2.681 180.185 177.584 -0.133 0.000 1.177 157 A CA 1.947 53.909 52.037 -0.124 0.000 0.636 157 A CB -1.628 17.372 19.000 0.000 0.000 0.815 157 A HN 0.633 nan 8.150 nan 0.000 0.449 158 G N -1.102 107.601 108.800 -0.161 0.000 2.403 158 G HA2 0.120 4.082 3.960 0.003 0.000 0.216 158 G HA3 0.120 4.082 3.960 0.003 0.000 0.216 158 G C 1.689 176.475 174.900 -0.189 0.000 1.154 158 G CA 1.170 46.162 45.100 -0.180 0.000 0.784 158 G HN 0.795 nan 8.290 nan 0.000 0.538 159 A N 0.756 123.459 122.820 -0.196 0.000 1.930 159 A HA 0.098 4.420 4.320 0.003 0.000 0.217 159 A C 2.351 179.854 177.584 -0.135 0.000 1.175 159 A CA 1.037 52.972 52.037 -0.170 0.000 0.627 159 A CB -0.316 18.584 19.000 -0.165 0.000 0.815 159 A HN 0.360 nan 8.150 nan 0.000 0.443 160 I N -0.709 119.778 120.570 -0.138 0.000 2.163 160 I HA -0.291 3.881 4.170 0.003 0.000 0.243 160 I C 2.690 178.754 176.117 -0.088 0.000 1.085 160 I CA 1.416 62.646 61.300 -0.116 0.000 1.347 160 I CB -0.322 37.591 38.000 -0.145 0.000 1.044 160 I HN 0.279 nan 8.210 nan 0.000 0.408 161 R N -0.023 120.425 120.500 -0.087 0.000 2.139 161 R HA -0.148 4.194 4.340 0.003 0.000 0.243 161 R C 2.219 178.486 176.300 -0.055 0.000 1.145 161 R CA 1.196 57.261 56.100 -0.058 0.000 0.976 161 R CB -0.387 29.886 30.300 -0.045 0.000 0.866 161 R HN 0.275 nan 8.270 nan 0.000 0.449 162 V N 1.060 120.927 119.914 -0.079 0.000 2.346 162 V HA -0.157 3.964 4.120 0.003 0.000 0.244 162 V C 2.212 178.265 176.094 -0.069 0.000 1.037 162 V CA 1.364 63.618 62.300 -0.076 0.000 1.029 162 V CB -0.266 31.493 31.823 -0.106 0.000 0.663 162 V HN 0.260 nan 8.190 nan 0.000 0.454 163 L N -0.121 121.059 121.223 -0.072 0.000 2.127 163 L HA -0.206 4.136 4.340 0.003 0.000 0.211 163 L C 2.246 179.087 176.870 -0.049 0.000 1.089 163 L CA 1.445 56.248 54.840 -0.062 0.000 0.757 163 L CB -0.727 41.300 42.059 -0.054 0.000 0.899 163 L HN 0.347 nan 8.230 nan 0.000 0.434 164 D N 0.194 120.568 120.400 -0.043 0.000 2.144 164 D HA -0.113 4.528 4.640 0.003 0.000 0.200 164 D C 2.230 178.511 176.300 -0.032 0.000 0.978 164 D CA 1.403 55.384 54.000 -0.032 0.000 0.833 164 D CB 0.070 40.854 40.800 -0.026 0.000 0.961 164 D HN 0.292 nan 8.370 nan 0.000 0.470 165 A N 0.298 123.097 122.820 -0.035 0.000 1.968 165 A HA -0.027 4.295 4.320 0.003 0.000 0.217 165 A C 2.199 179.753 177.584 -0.050 0.000 1.169 165 A CA 0.476 52.495 52.037 -0.030 0.000 0.638 165 A CB -0.545 18.445 19.000 -0.018 0.000 0.812 165 A HN 0.215 nan 8.150 nan 0.000 0.446 166 L N -1.107 120.072 121.223 -0.073 0.000 2.456 166 L HA -0.114 4.228 4.340 0.003 0.000 0.224 166 L C 2.338 179.144 176.870 -0.105 0.000 1.148 166 L CA 1.314 56.082 54.840 -0.120 0.000 0.825 166 L CB -0.151 41.827 42.059 -0.134 0.000 0.937 166 L HN 0.448 nan 8.230 nan 0.000 0.450 167 E N -0.140 120.023 120.200 -0.062 0.000 2.175 167 E HA -0.079 4.272 4.350 0.003 0.000 0.195 167 E C 2.145 178.730 176.600 -0.024 0.000 0.934 167 E CA 0.160 56.536 56.400 -0.040 0.000 0.870 167 E CB 0.141 29.824 29.700 -0.028 0.000 0.838 167 E HN 0.116 nan 8.360 nan 0.000 0.474 168 R N 0.431 120.918 120.500 -0.021 0.000 2.127 168 R HA -0.110 4.232 4.340 0.003 0.000 0.238 168 R C 0.755 177.055 176.300 -0.001 0.000 1.134 168 R CA 1.876 57.970 56.100 -0.009 0.000 0.975 168 R CB -0.185 30.110 30.300 -0.008 0.000 0.865 168 R HN 0.061 nan 8.270 nan 0.000 0.447 169 N N 0.576 119.268 118.700 -0.013 0.000 2.336 169 N HA -0.041 4.701 4.740 0.003 0.000 0.189 169 N C -0.533 174.981 175.510 0.008 0.000 1.113 169 N CA 0.171 53.222 53.050 0.002 0.000 0.858 169 N CB 0.247 38.727 38.487 -0.012 0.000 0.970 169 N HN 0.220 nan 8.380 nan 0.000 0.471 170 N N 0.845 119.542 118.700 -0.005 0.000 2.669 170 N HA -0.248 4.494 4.740 0.003 0.000 0.266 170 N C -0.756 174.738 175.510 -0.026 0.000 1.024 170 N CA 0.579 53.646 53.050 0.027 0.000 0.766 170 N CB -1.033 37.516 38.487 0.103 0.000 0.898 170 N HN 0.289 nan 8.380 nan 0.000 0.548 171 A N 2.447 125.081 122.820 -0.309 0.000 3.118 171 A HA 0.100 4.421 4.320 0.003 0.000 0.256 171 A C 1.556 178.654 177.584 -0.809 0.000 1.667 171 A CA 0.083 51.528 52.037 -0.987 0.000 1.338 171 A CB -0.611 17.721 19.000 -1.114 0.000 1.127 171 A HN 0.682 nan 8.150 nan 0.000 0.634 172 H N -1.259 117.669 119.070 -0.236 0.000 2.518 172 H HA -0.213 4.345 4.556 0.003 0.000 0.294 172 H C 1.258 176.586 175.328 0.000 0.000 1.083 172 H CA 1.635 57.650 56.048 -0.055 0.000 1.264 172 H CB -0.340 29.471 29.762 0.082 0.000 1.370 172 H HN 0.936 nan 8.280 nan 0.000 0.560 173 W N 0.531 121.585 121.300 -0.410 0.000 3.290 173 W HA 0.366 5.028 4.660 0.003 0.000 0.287 173 W C -0.138 176.325 176.519 -0.093 0.000 1.288 173 W CA -1.144 56.048 57.345 -0.253 0.000 1.725 173 W CB -0.597 28.640 29.460 -0.372 0.000 1.103 173 W HN 0.136 nan 8.180 nan 0.000 0.670 174 C N 4.967 123.972 119.300 -0.492 0.000 2.271 174 C HA 0.532 4.994 4.460 0.003 0.000 0.323 174 C C 0.628 175.521 174.990 -0.163 0.000 1.245 174 C CA -1.131 57.696 59.018 -0.319 0.000 1.548 174 C CB -0.324 27.078 27.740 -0.564 0.000 2.214 174 C HN 0.156 nan 8.230 nan 0.000 0.477 175 R N 2.825 123.280 120.500 -0.074 0.000 2.652 175 R HA 0.592 4.934 4.340 0.003 0.000 0.271 175 R C 0.315 176.524 176.300 -0.151 0.000 1.129 175 R CA -0.024 55.990 56.100 -0.144 0.000 1.200 175 R CB 0.571 30.678 30.300 -0.321 0.000 1.146 175 R HN 0.866 nan 8.270 nan 0.000 0.581 176 T N -2.799 111.654 114.554 -0.169 0.000 2.952 176 T HA 0.560 4.912 4.350 0.003 0.000 0.305 176 T C -0.253 174.400 174.700 -0.079 0.000 1.064 176 T CA -0.923 61.127 62.100 -0.084 0.000 1.008 176 T CB 1.380 70.213 68.868 -0.058 0.000 1.078 176 T HN 0.384 nan 8.240 nan 0.000 0.459 177 V N -0.333 119.585 119.914 0.005 0.000 2.769 177 V HA 1.026 5.147 4.120 0.003 0.000 0.312 177 V C 0.352 176.458 176.094 0.019 0.000 1.061 177 V CA -0.781 61.544 62.300 0.041 0.000 0.931 177 V CB 1.528 33.433 31.823 0.137 0.000 1.010 177 V HN 1.320 nan 8.190 nan 0.000 0.433 178 G N 2.081 110.879 108.800 -0.003 0.000 2.389 178 G HA2 0.724 4.685 3.960 0.003 0.000 0.317 178 G HA3 0.724 4.685 3.960 0.003 0.000 0.317 178 G C -1.102 173.774 174.900 -0.041 0.000 1.137 178 G CA -0.640 44.441 45.100 -0.031 0.000 0.870 178 G HN 1.103 nan 8.290 nan 0.000 0.496 179 I N 0.111 120.647 120.570 -0.056 0.000 2.827 179 I HA 0.655 4.827 4.170 0.003 0.000 0.298 179 I C -0.173 175.915 176.117 -0.048 0.000 1.235 179 I CA -0.272 60.985 61.300 -0.072 0.000 1.021 179 I CB 2.218 40.151 38.000 -0.112 0.000 1.259 179 I HN 1.206 nan 8.210 nan 0.000 0.427 180 G N 4.292 113.071 108.800 -0.035 0.000 2.992 180 G HA2 0.401 4.362 3.960 0.003 0.000 0.677 180 G HA3 0.401 4.362 3.960 0.003 0.000 0.677 180 G C 0.358 175.320 174.900 0.104 0.000 1.191 180 G CA -0.364 44.739 45.100 0.005 0.000 1.178 180 G HN 1.844 nan 8.290 nan 0.000 0.506 181 G N -0.680 108.161 108.800 0.067 0.000 2.132 181 G HA2 0.010 3.972 3.960 0.003 0.000 0.234 181 G HA3 0.010 3.972 3.960 0.003 0.000 0.234 181 G C 0.319 175.262 174.900 0.072 0.000 0.989 181 G CA 0.349 45.540 45.100 0.152 0.000 0.676 181 G HN 1.558 nan 8.290 nan 0.000 0.522 182 L N 2.089 123.242 121.223 -0.117 0.000 2.313 182 L HA 0.595 4.936 4.340 0.003 0.000 0.282 182 L C 0.683 177.266 176.870 -0.478 0.000 1.092 182 L CA -0.277 54.449 54.840 -0.191 0.000 0.831 182 L CB 0.332 42.313 42.059 -0.129 0.000 1.159 182 L HN 0.325 nan 8.230 nan 0.000 0.442 183 H N 3.583 122.575 119.070 -0.129 0.000 2.960 183 H HA 0.304 4.862 4.556 0.003 0.000 0.338 183 H C -1.910 173.346 175.328 -0.119 0.000 1.261 183 H CA -1.478 54.504 56.048 -0.110 0.000 1.136 183 H CB 1.322 31.017 29.762 -0.111 0.000 1.875 183 H HN 0.177 nan 8.280 nan 0.000 0.550 184 P HA -0.129 nan 4.420 nan 0.000 0.221 184 P C 0.600 177.872 177.300 -0.047 0.000 1.145 184 P CA 1.629 64.719 63.100 -0.017 0.000 0.795 184 P CB -0.028 31.672 31.700 -0.001 0.000 0.775 185 D N -1.658 118.714 120.400 -0.047 0.000 2.349 185 D HA -0.076 4.566 4.640 0.003 0.000 0.224 185 D C 0.933 177.154 176.300 -0.130 0.000 1.029 185 D CA 0.323 54.277 54.000 -0.078 0.000 0.879 185 D CB -0.730 40.018 40.800 -0.088 0.000 0.906 185 D HN 0.170 nan 8.370 nan 0.000 0.528 186 N N -0.345 118.250 118.700 -0.174 0.000 1.958 186 N HA 0.004 4.745 4.740 0.003 0.000 0.223 186 N C 0.689 176.059 175.510 -0.234 0.000 1.395 186 N CA -0.294 52.606 53.050 -0.251 0.000 0.737 186 N CB -0.876 37.334 38.487 -0.461 0.000 1.155 186 N HN 0.229 nan 8.380 nan 0.000 0.529 187 I N 1.737 122.182 120.570 -0.207 0.000 2.233 187 I HA -0.181 3.991 4.170 0.003 0.000 0.243 187 I C 2.177 178.097 176.117 -0.329 0.000 1.093 187 I CA 1.417 62.596 61.300 -0.202 0.000 1.380 187 I CB 0.066 37.979 38.000 -0.146 0.000 1.067 187 I HN 0.237 nan 8.210 nan 0.000 0.413 188 E N 1.041 120.968 120.200 -0.455 0.000 2.077 188 E HA -0.299 4.053 4.350 0.003 0.000 0.193 188 E C 2.186 178.263 176.600 -0.872 0.000 0.989 188 E CA 1.035 56.952 56.400 -0.805 0.000 0.800 188 E CB -0.527 28.655 29.700 -0.864 0.000 0.746 188 E HN 0.454 nan 8.360 nan 0.000 0.452 189 R N 1.529 121.617 120.500 -0.687 0.000 2.096 189 R HA -0.122 4.220 4.340 0.003 0.000 0.235 189 R C 2.245 178.458 176.300 -0.146 0.000 1.127 189 R CA 1.206 57.130 56.100 -0.293 0.000 0.968 189 R CB -0.192 30.049 30.300 -0.098 0.000 0.861 189 R HN 0.075 nan 8.270 nan 0.000 0.440 190 V N 1.013 120.834 119.914 -0.155 0.000 2.270 190 V HA -0.228 3.894 4.120 0.003 0.000 0.245 190 V C 2.247 178.261 176.094 -0.134 0.000 1.043 190 V CA 1.356 63.613 62.300 -0.073 0.000 1.014 190 V CB -0.438 31.384 31.823 -0.000 0.000 0.645 190 V HN 0.282 nan 8.190 nan 0.000 0.447 191 L N -0.904 120.175 121.223 -0.239 0.000 2.079 191 L HA -0.208 4.134 4.340 0.003 0.000 0.210 191 L C 2.200 178.992 176.870 -0.131 0.000 1.081 191 L CA 1.980 56.679 54.840 -0.235 0.000 0.752 191 L CB -1.239 40.551 42.059 -0.449 0.000 0.896 191 L HN 0.504 nan 8.230 nan 0.000 0.433 192 Y N 0.575 120.664 120.300 -0.352 0.000 2.184 192 Y HA -0.259 4.293 4.550 0.003 0.000 0.290 192 Y C 2.364 178.213 175.900 -0.085 0.000 1.129 192 Y CA 1.452 59.486 58.100 -0.109 0.000 1.144 192 Y CB 0.268 38.719 38.460 -0.015 0.000 0.995 192 Y HN 0.433 nan 8.280 nan 0.000 0.513 193 Q N -1.644 118.005 119.800 -0.252 0.000 2.282 193 Q HA 0.157 4.499 4.340 0.003 0.000 0.206 193 Q C 0.264 176.099 176.000 -0.275 0.000 0.878 193 Q CA 0.013 55.577 55.803 -0.399 0.000 0.944 193 Q CB -0.011 28.486 28.738 -0.402 0.000 1.100 193 Q HN 0.240 nan 8.270 nan 0.000 0.509 194 C N 3.191 122.388 119.300 -0.171 0.000 2.400 194 C HA 0.461 4.923 4.460 0.003 0.000 0.457 194 C C 0.234 175.169 174.990 -0.092 0.000 1.020 194 C CA -0.820 58.120 59.018 -0.130 0.000 1.258 194 C CB -1.490 26.193 27.740 -0.095 0.000 1.532 194 C HN 0.372 nan 8.230 nan 0.000 0.537 195 V N 0.866 120.717 119.914 -0.106 0.000 2.925 195 V HA 0.688 4.810 4.120 0.003 0.000 0.311 195 V C 0.080 176.186 176.094 0.020 0.000 1.104 195 V CA -0.577 61.707 62.300 -0.026 0.000 0.954 195 V CB 1.521 33.341 31.823 -0.006 0.000 1.022 195 V HN 0.415 nan 8.190 nan 0.000 0.427 196 S N 2.073 117.803 115.700 0.050 0.000 2.566 196 S HA 0.089 4.560 4.470 0.003 0.000 0.280 196 S C 1.421 176.101 174.600 0.134 0.000 1.343 196 S CA 0.564 58.795 58.200 0.051 0.000 1.036 196 S CB 0.873 64.090 63.200 0.028 0.000 0.866 196 S HN 1.017 nan 8.310 nan 0.000 0.526 197 S N 2.486 118.234 115.700 0.081 0.000 2.419 197 S HA -0.122 4.350 4.470 0.003 0.000 0.233 197 S C 1.577 176.130 174.600 -0.077 0.000 1.016 197 S CA 1.420 59.668 58.200 0.080 0.000 0.974 197 S CB -0.555 62.652 63.200 0.012 0.000 0.786 197 S HN 0.926 nan 8.310 nan 0.000 0.492 198 N N 0.653 119.320 118.700 -0.055 0.000 2.398 198 N HA 0.159 4.900 4.740 0.003 0.000 0.188 198 N C 1.040 176.503 175.510 -0.078 0.000 1.122 198 N CA 0.918 53.908 53.050 -0.100 0.000 0.866 198 N CB -0.501 37.950 38.487 -0.059 0.000 0.970 198 N HN 0.306 nan 8.380 nan 0.000 0.462 199 G N 0.237 109.044 108.800 0.011 0.000 2.184 199 G HA2 -0.391 3.571 3.960 0.003 0.000 0.264 199 G HA3 -0.391 3.571 3.960 0.003 0.000 0.264 199 G C 0.960 175.906 174.900 0.077 0.000 0.975 199 G CA 0.671 45.835 45.100 0.107 0.000 0.642 199 G HN 0.488 nan 8.290 nan 0.000 0.536 200 K N -0.422 120.000 120.400 0.038 0.000 2.365 200 K HA 0.112 4.434 4.320 0.003 0.000 0.197 200 K C 1.279 177.901 176.600 0.036 0.000 1.042 200 K CA 0.355 56.660 56.287 0.031 0.000 0.987 200 K CB 0.272 32.780 32.500 0.013 0.000 0.779 200 K HN 0.384 nan 8.250 nan 0.000 0.484 201 R N 0.822 121.344 120.500 0.037 0.000 2.628 201 R HA 0.180 4.522 4.340 0.003 0.000 0.288 201 R C -1.093 175.225 176.300 0.029 0.000 0.980 201 R CA -0.254 55.862 56.100 0.025 0.000 0.891 201 R CB 1.751 32.052 30.300 0.001 0.000 1.188 201 R HN 0.022 nan 8.270 nan 0.000 0.450 202 S N 3.577 119.295 115.700 0.030 0.000 2.811 202 S HA 0.510 4.982 4.470 0.003 0.000 0.311 202 S C -0.254 174.354 174.600 0.014 0.000 1.152 202 S CA -0.980 57.235 58.200 0.024 0.000 0.864 202 S CB 0.810 64.041 63.200 0.052 0.000 1.226 202 S HN 0.470 nan 8.310 nan 0.000 0.541 203 L N 1.734 122.963 121.223 0.009 0.000 2.453 203 L HA 0.187 4.528 4.340 0.003 0.000 0.272 203 L C 0.725 177.614 176.870 0.032 0.000 1.182 203 L CA -0.115 54.728 54.840 0.005 0.000 0.858 203 L CB 0.143 42.201 42.059 -0.002 0.000 1.120 203 L HN 0.753 nan 8.230 nan 0.000 0.474 204 D N 2.145 122.559 120.400 0.023 0.000 2.355 204 D HA 0.119 4.761 4.640 0.003 0.000 0.218 204 D C 0.768 177.135 176.300 0.111 0.000 1.004 204 D CA 0.562 54.601 54.000 0.065 0.000 0.880 204 D CB 0.879 41.705 40.800 0.043 0.000 0.911 204 D HN 0.777 nan 8.370 nan 0.000 0.528 205 G N 0.019 108.873 108.800 0.089 0.000 2.342 205 G HA2 0.418 4.380 3.960 0.003 0.000 0.297 205 G HA3 0.418 4.380 3.960 0.003 0.000 0.297 205 G C -1.830 173.120 174.900 0.083 0.000 1.313 205 G CA -0.801 44.366 45.100 0.112 0.000 0.830 205 G HN 0.014 nan 8.290 nan 0.000 0.506 206 I N -0.264 120.355 120.570 0.082 0.000 2.545 206 I HA 0.447 4.619 4.170 0.003 0.000 0.292 206 I C -0.539 175.597 176.117 0.032 0.000 1.040 206 I CA -0.660 60.660 61.300 0.033 0.000 1.068 206 I CB 2.223 40.223 38.000 0.000 0.000 1.251 206 I HN 0.489 nan 8.210 nan 0.000 0.424 207 C N 6.313 125.590 119.300 -0.038 0.000 2.303 207 C HA 0.694 5.156 4.460 0.003 0.000 0.326 207 C C 0.004 174.913 174.990 -0.136 0.000 1.285 207 C CA -0.477 58.468 59.018 -0.122 0.000 1.675 207 C CB 0.946 28.536 27.740 -0.250 0.000 2.289 207 C HN 0.518 nan 8.230 nan 0.000 0.512 208 V N 3.828 123.663 119.914 -0.133 0.000 2.823 208 V HA 0.879 5.001 4.120 0.003 0.000 0.312 208 V C -0.416 175.600 176.094 -0.131 0.000 1.072 208 V CA -0.393 61.816 62.300 -0.152 0.000 0.937 208 V CB 1.514 33.246 31.823 -0.152 0.000 1.013 208 V HN 0.596 nan 8.190 nan 0.000 0.430 209 V N 1.936 121.774 119.914 -0.126 0.000 3.671 209 V HA 0.080 4.202 4.120 0.003 0.000 0.202 209 V C 2.511 178.571 176.094 -0.057 0.000 1.188 209 V CA 1.300 63.549 62.300 -0.084 0.000 1.325 209 V CB 0.036 31.814 31.823 -0.075 0.000 1.470 209 V HN 1.096 nan 8.190 nan 0.000 0.520 210 S N 0.709 116.387 115.700 -0.036 0.000 2.400 210 S HA -0.300 4.171 4.470 0.003 0.000 0.232 210 S C 1.554 176.178 174.600 0.041 0.000 1.025 210 S CA 2.305 60.518 58.200 0.022 0.000 0.993 210 S CB -0.637 62.613 63.200 0.084 0.000 0.808 210 S HN 0.627 nan 8.310 nan 0.000 0.478 211 D N 0.681 121.069 120.400 -0.020 0.000 2.219 211 D HA 0.056 4.698 4.640 0.003 0.000 0.205 211 D C 1.593 177.895 176.300 0.003 0.000 0.970 211 D CA 1.272 55.281 54.000 0.015 0.000 0.851 211 D CB -0.076 40.650 40.800 -0.123 0.000 0.943 211 D HN 0.600 nan 8.370 nan 0.000 0.488 212 I N -0.686 119.869 120.570 -0.023 0.000 3.136 212 I HA -0.057 4.115 4.170 0.003 0.000 0.262 212 I C 1.752 177.861 176.117 -0.015 0.000 1.132 212 I CA -0.214 61.074 61.300 -0.021 0.000 1.450 212 I CB 0.132 38.112 38.000 -0.034 0.000 1.315 212 I HN -0.049 nan 8.210 nan 0.000 0.460 213 I N 1.916 122.475 120.570 -0.018 0.000 2.091 213 I HA -0.278 3.894 4.170 0.003 0.000 0.239 213 I C 2.491 178.607 176.117 -0.002 0.000 1.061 213 I CA 1.954 63.246 61.300 -0.012 0.000 1.317 213 I CB -1.392 36.599 38.000 -0.015 0.000 1.031 213 I HN 0.174 nan 8.210 nan 0.000 0.401 214 A N 0.057 122.880 122.820 0.005 0.000 2.276 214 A HA 0.046 4.368 4.320 0.003 0.000 0.212 214 A C 1.270 178.860 177.584 0.010 0.000 1.230 214 A CA 0.268 52.311 52.037 0.010 0.000 0.844 214 A CB -0.516 18.493 19.000 0.016 0.000 0.860 214 A HN 0.371 nan 8.150 nan 0.000 0.486 215 S N -0.426 115.280 115.700 0.009 0.000 2.545 215 S HA 0.411 4.883 4.470 0.003 0.000 0.275 215 S C 1.048 175.650 174.600 0.004 0.000 1.299 215 S CA -0.647 57.557 58.200 0.008 0.000 1.048 215 S CB 0.350 63.553 63.200 0.007 0.000 0.938 215 S HN 0.380 nan 8.310 nan 0.000 0.496 216 L N 2.404 123.629 121.223 0.003 0.000 2.275 216 L HA 0.096 4.438 4.340 0.003 0.000 0.215 216 L C 0.706 177.578 176.870 0.003 0.000 1.119 216 L CA 0.848 55.690 54.840 0.003 0.000 0.790 216 L CB -0.152 41.907 42.059 0.001 0.000 0.919 216 L HN 0.620 nan 8.230 nan 0.000 0.443 217 D N -0.563 119.838 120.400 0.002 0.000 2.400 217 D HA 0.291 4.933 4.640 0.003 0.000 0.272 217 D C 0.710 177.009 176.300 -0.001 0.000 1.220 217 D CA -0.035 53.965 54.000 0.001 0.000 0.897 217 D CB 1.414 42.214 40.800 0.001 0.000 1.134 217 D HN 0.010 nan 8.370 nan 0.000 0.507 218 A N 2.393 125.211 122.820 -0.004 0.000 2.019 218 A HA 0.066 4.388 4.320 0.003 0.000 0.219 218 A C 2.112 179.687 177.584 -0.015 0.000 1.164 218 A CA 1.653 53.684 52.037 -0.010 0.000 0.644 218 A CB -0.195 18.795 19.000 -0.016 0.000 0.805 218 A HN 0.533 nan 8.150 nan 0.000 0.449 219 A N 0.123 122.936 122.820 -0.011 0.000 1.858 219 A HA -0.174 4.147 4.320 0.003 0.000 0.216 219 A C 2.139 179.718 177.584 -0.009 0.000 1.190 219 A CA 1.985 54.015 52.037 -0.012 0.000 0.617 219 A CB -0.476 18.520 19.000 -0.006 0.000 0.827 219 A HN 0.546 nan 8.150 nan 0.000 0.443 220 K N -0.285 120.113 120.400 -0.005 0.000 2.026 220 K HA -0.118 4.203 4.320 0.003 0.000 0.208 220 K C 2.252 178.850 176.600 -0.003 0.000 1.048 220 K CA 1.621 57.907 56.287 -0.003 0.000 0.929 220 K CB -0.260 32.239 32.500 -0.001 0.000 0.713 220 K HN 0.389 nan 8.250 nan 0.000 0.439 221 S N 0.230 115.928 115.700 -0.003 0.000 2.374 221 S HA -0.155 4.317 4.470 0.003 0.000 0.227 221 S C 1.863 176.458 174.600 -0.008 0.000 1.037 221 S CA 1.993 60.192 58.200 -0.002 0.000 1.024 221 S CB -0.444 62.756 63.200 0.001 0.000 0.861 221 S HN 0.485 nan 8.310 nan 0.000 0.456 222 T N 1.479 116.025 114.554 -0.013 0.000 2.812 222 T HA -0.034 4.318 4.350 0.003 0.000 0.264 222 T C 1.815 176.508 174.700 -0.012 0.000 1.042 222 T CA 0.969 63.058 62.100 -0.018 0.000 1.140 222 T CB -0.162 68.690 68.868 -0.026 0.000 0.870 222 T HN 0.334 nan 8.240 nan 0.000 0.445 223 K N 0.674 121.069 120.400 -0.008 0.000 2.103 223 K HA -0.066 4.255 4.320 0.003 0.000 0.207 223 K C 2.205 178.805 176.600 -0.000 0.000 1.048 223 K CA 1.137 57.422 56.287 -0.003 0.000 0.930 223 K CB -0.300 32.199 32.500 -0.001 0.000 0.716 223 K HN 0.344 nan 8.250 nan 0.000 0.444 224 I N 0.992 121.561 120.570 -0.001 0.000 2.142 224 I HA -0.313 3.859 4.170 0.003 0.000 0.240 224 I C 2.242 178.359 176.117 -0.000 0.000 1.078 224 I CA 1.081 62.381 61.300 0.001 0.000 1.343 224 I CB -0.234 37.766 38.000 0.000 0.000 1.046 224 I HN 0.188 nan 8.210 nan 0.000 0.405 225 L N -0.047 121.172 121.223 -0.007 0.000 2.079 225 L HA -0.212 4.129 4.340 0.003 0.000 0.210 225 L C 2.798 179.668 176.870 0.000 0.000 1.081 225 L CA 1.060 55.893 54.840 -0.012 0.000 0.752 225 L CB -0.678 41.368 42.059 -0.023 0.000 0.896 225 L HN 0.267 nan 8.230 nan 0.000 0.433 226 R N 0.466 120.968 120.500 0.003 0.000 2.073 226 R HA -0.109 4.233 4.340 0.003 0.000 0.234 226 R C 2.260 178.573 176.300 0.020 0.000 1.134 226 R CA 1.501 57.608 56.100 0.011 0.000 0.952 226 R CB -1.229 29.074 30.300 0.005 0.000 0.850 226 R HN 0.404 nan 8.270 nan 0.000 0.433 227 G N 1.166 109.977 108.800 0.018 0.000 2.513 227 G HA2 -0.265 3.696 3.960 0.003 0.000 0.219 227 G HA3 -0.265 3.696 3.960 0.003 0.000 0.219 227 G C 1.362 176.288 174.900 0.043 0.000 1.160 227 G CA 0.787 45.901 45.100 0.024 0.000 0.767 227 G HN 0.200 nan 8.290 nan 0.000 0.571 228 L N 0.535 121.783 121.223 0.042 0.000 2.046 228 L HA 0.089 4.431 4.340 0.003 0.000 0.208 228 L C 2.867 179.813 176.870 0.126 0.000 1.077 228 L CA 0.973 55.854 54.840 0.068 0.000 0.747 228 L CB -0.678 41.386 42.059 0.008 0.000 0.896 228 L HN 0.248 nan 8.230 nan 0.000 0.432 229 I N 0.081 120.702 120.570 0.086 0.000 2.315 229 I HA -0.230 3.942 4.170 0.003 0.000 0.248 229 I C 1.095 177.294 176.117 0.136 0.000 1.117 229 I CA 1.292 62.661 61.300 0.115 0.000 1.404 229 I CB -0.358 37.681 38.000 0.064 0.000 1.071 229 I HN 0.377 nan 8.210 nan 0.000 0.419 230 D N 0.068 120.516 120.400 0.079 0.000 2.388 230 D HA 0.054 4.695 4.640 0.003 0.000 0.221 230 D C 0.577 176.883 176.300 0.010 0.000 1.133 230 D CA -0.219 53.807 54.000 0.044 0.000 0.831 230 D CB -0.089 40.727 40.800 0.027 0.000 0.962 230 D HN 0.143 nan 8.370 nan 0.000 0.502 231 K N -0.148 120.265 120.400 0.021 0.000 2.155 231 K HA 0.385 4.707 4.320 0.003 0.000 0.237 231 K C 0.553 176.997 176.600 -0.260 0.000 1.040 231 K CA 0.003 56.259 56.287 -0.052 0.000 0.912 231 K CB 0.753 33.269 32.500 0.027 0.000 1.137 231 K HN 0.042 nan 8.250 nan 0.000 0.498 232 T N -2.689 111.635 114.554 -0.383 0.000 3.080 232 T HA 0.210 4.562 4.350 0.003 0.000 0.280 232 T C -0.645 173.660 174.700 -0.658 0.000 0.926 232 T CA -0.508 61.208 62.100 -0.640 0.000 0.883 232 T CB 0.229 68.917 68.868 -0.301 0.000 1.194 232 T HN 0.395 nan 8.240 nan 0.000 0.541 233 D N 1.471 121.659 120.400 -0.354 0.000 2.278 233 D HA 0.317 4.959 4.640 0.003 0.000 0.245 233 D C -1.644 174.734 176.300 0.129 0.000 1.052 233 D CA -0.415 53.512 54.000 -0.122 0.000 0.834 233 D CB 1.788 42.551 40.800 -0.061 0.000 1.194 233 D HN 0.132 nan 8.370 nan 0.000 0.481 234 Y N 2.361 122.666 120.300 0.008 0.000 2.842 234 Y HA 0.161 4.713 4.550 0.003 0.000 0.334 234 Y C -0.246 175.631 175.900 -0.038 0.000 1.019 234 Y CA -0.973 57.149 58.100 0.036 0.000 1.258 234 Y CB 0.436 38.851 38.460 -0.075 0.000 1.106 234 Y HN 0.009 nan 8.280 nan 0.000 0.545 235 K N 6.695 127.051 120.400 -0.073 0.000 2.083 235 K HA 0.033 4.355 4.320 0.003 0.000 0.246 235 K C 0.440 176.809 176.600 -0.385 0.000 1.160 235 K CA -0.005 56.124 56.287 -0.263 0.000 1.060 235 K CB -0.663 31.752 32.500 -0.141 0.000 1.417 235 K HN 0.744 nan 8.250 nan 0.000 0.329 236 F N 0.231 119.818 119.950 -0.607 0.000 2.780 236 F HA 0.138 4.666 4.527 0.003 0.000 0.299 236 F C 0.458 176.117 175.800 -0.234 0.000 1.146 236 F CA -0.571 57.046 58.000 -0.639 0.000 1.428 236 F CB 0.249 38.661 39.000 -0.980 0.000 1.115 236 F HN -0.051 nan 8.300 nan 0.000 0.583 237 V N 1.191 120.781 119.914 -0.539 0.000 2.932 237 V HA 0.355 4.477 4.120 0.003 0.000 0.307 237 V C -0.911 175.043 176.094 -0.234 0.000 1.147 237 V CA -0.967 61.174 62.300 -0.265 0.000 0.951 237 V CB 1.863 33.546 31.823 -0.233 0.000 1.031 237 V HN 0.122 nan 8.190 nan 0.000 0.426 238 N N 5.378 124.012 118.700 -0.110 0.000 3.210 238 N HA 0.371 5.112 4.740 0.003 0.000 0.314 238 N C -0.678 174.792 175.510 -0.067 0.000 1.291 238 N CA 0.337 53.335 53.050 -0.087 0.000 1.202 238 N CB -0.832 37.621 38.487 -0.057 0.000 1.475 238 N HN 0.618 nan 8.380 nan 0.000 0.554 239 I N -1.472 119.036 120.570 -0.103 0.000 2.994 239 I HA 0.401 4.573 4.170 0.003 0.000 0.306 239 I C 0.797 176.859 176.117 -0.092 0.000 1.195 239 I CA -1.643 59.619 61.300 -0.063 0.000 1.001 239 I CB 1.981 39.959 38.000 -0.036 0.000 1.244 239 I HN 0.060 nan 8.210 nan 0.000 0.437 240 G N 2.133 110.905 108.800 -0.047 0.000 2.491 240 G HA2 0.424 4.386 3.960 0.003 0.000 0.242 240 G HA3 0.424 4.386 3.960 0.003 0.000 0.242 240 G C 0.110 174.974 174.900 -0.061 0.000 1.266 240 G CA -0.182 44.889 45.100 -0.047 0.000 0.844 240 G HN 0.593 nan 8.290 nan 0.000 0.571 241 L N 1.344 122.524 121.223 -0.071 0.000 2.906 241 L HA 0.153 4.495 4.340 0.003 0.000 0.255 241 L C 0.996 177.854 176.870 -0.019 0.000 1.166 241 L CA -0.201 54.606 54.840 -0.054 0.000 0.977 241 L CB 0.251 42.251 42.059 -0.098 0.000 1.313 241 L HN 0.362 nan 8.230 nan 0.000 0.549 242 S N 0.649 116.338 115.700 -0.018 0.000 2.558 242 S HA -0.008 4.464 4.470 0.003 0.000 0.293 242 S C 0.593 175.180 174.600 -0.020 0.000 1.292 242 S CA 0.184 58.379 58.200 -0.009 0.000 1.063 242 S CB 0.416 63.618 63.200 0.003 0.000 0.831 242 S HN 0.158 nan 8.310 nan 0.000 0.499 243 T N 5.399 119.942 114.554 -0.019 0.000 2.799 243 T HA 0.143 4.494 4.350 0.003 0.000 0.296 243 T C 0.113 174.799 174.700 -0.023 0.000 0.947 243 T CA -0.238 61.834 62.100 -0.047 0.000 1.141 243 T CB 0.107 68.957 68.868 -0.030 0.000 0.891 243 T HN 0.278 nan 8.240 nan 0.000 0.533 244 K N 3.784 124.161 120.400 -0.038 0.000 2.307 244 K HA 0.349 4.671 4.320 0.003 0.000 0.263 244 K C 0.486 177.163 176.600 0.127 0.000 0.973 244 K CA -0.679 55.646 56.287 0.064 0.000 0.846 244 K CB 1.526 34.036 32.500 0.018 0.000 1.100 244 K HN 0.400 nan 8.250 nan 0.000 0.438 245 N N 0.278 119.070 118.700 0.154 0.000 2.322 245 N HA 0.015 4.757 4.740 0.003 0.000 0.181 245 N C -0.353 175.333 175.510 0.294 0.000 1.088 245 N CA 0.159 53.328 53.050 0.198 0.000 0.885 245 N CB 0.655 39.219 38.487 0.129 0.000 1.013 245 N HN 0.304 nan 8.380 nan 0.000 0.472 246 S N 1.971 117.821 115.700 0.250 0.000 2.499 246 S HA 0.210 4.682 4.470 0.003 0.000 0.275 246 S C 0.340 175.081 174.600 0.235 0.000 1.257 246 S CA -0.607 57.736 58.200 0.238 0.000 1.050 246 S CB 0.960 64.261 63.200 0.168 0.000 0.937 246 S HN 0.069 nan 8.310 nan 0.000 0.490 247 L N 3.036 124.354 121.223 0.158 0.000 2.535 247 L HA -0.032 4.310 4.340 0.003 0.000 0.301 247 L C 1.120 178.013 176.870 0.038 0.000 1.275 247 L CA 0.988 55.853 54.840 0.042 0.000 0.843 247 L CB -0.463 41.576 42.059 -0.034 0.000 1.094 247 L HN 0.602 nan 8.230 nan 0.000 0.532 248 T N 1.810 116.352 114.554 -0.020 0.000 2.752 248 T HA 0.250 4.601 4.350 0.003 0.000 0.295 248 T C 0.505 175.101 174.700 -0.173 0.000 0.923 248 T CA -0.358 61.631 62.100 -0.186 0.000 1.112 248 T CB -0.101 68.673 68.868 -0.157 0.000 0.884 248 T HN 0.799 nan 8.240 nan 0.000 0.525 249 T N 1.193 115.623 114.554 -0.206 0.000 2.868 249 T HA 0.116 4.468 4.350 0.003 0.000 0.292 249 T C 1.716 176.313 174.700 -0.172 0.000 1.028 249 T CA -0.558 61.453 62.100 -0.147 0.000 1.059 249 T CB 0.815 69.611 68.868 -0.120 0.000 0.991 249 T HN 0.407 nan 8.240 nan 0.000 0.531 250 T N 1.361 115.817 114.554 -0.162 0.000 2.737 250 T HA -0.124 4.227 4.350 0.003 0.000 0.269 250 T C 1.334 175.913 174.700 -0.202 0.000 1.040 250 T CA 1.900 63.873 62.100 -0.212 0.000 1.142 250 T CB -0.621 68.123 68.868 -0.207 0.000 0.861 250 T HN 0.713 nan 8.240 nan 0.000 0.456 251 D N 0.587 120.895 120.400 -0.154 0.000 2.178 251 D HA -0.024 4.617 4.640 0.003 0.000 0.202 251 D C 2.189 178.413 176.300 -0.127 0.000 0.974 251 D CA 0.833 54.756 54.000 -0.128 0.000 0.841 251 D CB -0.164 40.579 40.800 -0.095 0.000 0.953 251 D HN 0.515 nan 8.370 nan 0.000 0.478 252 E N 0.081 120.189 120.200 -0.154 0.000 2.046 252 E HA -0.042 4.310 4.350 0.003 0.000 0.190 252 E C 2.251 178.772 176.600 -0.132 0.000 0.982 252 E CA 0.344 56.649 56.400 -0.160 0.000 0.800 252 E CB 0.024 29.551 29.700 -0.288 0.000 0.756 252 E HN 0.241 nan 8.360 nan 0.000 0.449 253 I N 1.207 121.684 120.570 -0.155 0.000 2.194 253 I HA -0.358 3.813 4.170 0.003 0.000 0.246 253 I C 2.749 178.803 176.117 -0.106 0.000 1.093 253 I CA 1.355 62.583 61.300 -0.120 0.000 1.355 253 I CB -0.284 37.601 38.000 -0.191 0.000 1.046 253 I HN 0.214 nan 8.210 nan 0.000 0.413 254 Q N 0.258 119.968 119.800 -0.151 0.000 2.084 254 Q HA -0.227 4.115 4.340 0.003 0.000 0.202 254 Q C 2.355 178.316 176.000 -0.065 0.000 0.978 254 Q CA 2.122 57.853 55.803 -0.120 0.000 0.844 254 Q CB -0.031 28.624 28.738 -0.139 0.000 0.898 254 Q HN 0.347 nan 8.270 nan 0.000 0.426 255 S N -0.117 115.545 115.700 -0.063 0.000 2.356 255 S HA -0.120 4.352 4.470 0.003 0.000 0.223 255 S C 1.888 176.475 174.600 -0.021 0.000 1.032 255 S CA 1.106 59.283 58.200 -0.038 0.000 1.005 255 S CB -0.288 62.891 63.200 -0.035 0.000 0.867 255 S HN 0.421 nan 8.310 nan 0.000 0.449 256 I N 1.895 122.456 120.570 -0.015 0.000 2.068 256 I HA -0.244 3.927 4.170 0.003 0.000 0.238 256 I C 2.289 178.411 176.117 0.008 0.000 1.046 256 I CA 1.734 63.038 61.300 0.006 0.000 1.306 256 I CB -1.522 36.490 38.000 0.020 0.000 1.023 256 I HN 0.352 nan 8.210 nan 0.000 0.399 257 I N 0.653 121.236 120.570 0.021 0.000 2.194 257 I HA -0.317 3.855 4.170 0.003 0.000 0.246 257 I C 2.770 178.887 176.117 0.001 0.000 1.093 257 I CA 1.440 62.759 61.300 0.031 0.000 1.355 257 I CB -0.449 37.595 38.000 0.074 0.000 1.046 257 I HN 0.202 nan 8.210 nan 0.000 0.413 258 S N 0.677 116.371 115.700 -0.011 0.000 2.359 258 S HA -0.188 4.283 4.470 0.003 0.000 0.224 258 S C 1.823 176.405 174.600 -0.030 0.000 1.035 258 S CA 1.497 59.684 58.200 -0.022 0.000 1.018 258 S CB -0.400 62.785 63.200 -0.025 0.000 0.876 258 S HN 0.444 nan 8.310 nan 0.000 0.448 259 N N 0.784 119.466 118.700 -0.030 0.000 2.069 259 N HA -0.123 4.619 4.740 0.003 0.000 0.191 259 N C 2.126 177.588 175.510 -0.080 0.000 1.031 259 N CA 1.894 54.916 53.050 -0.048 0.000 0.852 259 N CB -0.972 37.495 38.487 -0.032 0.000 1.018 259 N HN 0.592 nan 8.380 nan 0.000 0.423 260 T N 0.719 115.239 114.554 -0.056 0.000 2.777 260 T HA -0.021 4.331 4.350 0.003 0.000 0.266 260 T C 2.189 176.855 174.700 -0.056 0.000 1.040 260 T CA 0.629 62.691 62.100 -0.063 0.000 1.141 260 T CB -0.269 68.584 68.868 -0.024 0.000 0.868 260 T HN 0.109 nan 8.240 nan 0.000 0.444 261 L N 0.473 121.672 121.223 -0.039 0.000 2.042 261 L HA -0.037 4.305 4.340 0.003 0.000 0.210 261 L C 2.990 179.837 176.870 -0.038 0.000 1.076 261 L CA 1.889 56.709 54.840 -0.033 0.000 0.749 261 L CB -0.462 41.577 42.059 -0.034 0.000 0.893 261 L HN 0.354 nan 8.230 nan 0.000 0.432 262 K N 0.043 120.413 120.400 -0.051 0.000 2.228 262 K HA -0.069 4.253 4.320 0.003 0.000 0.202 262 K C 1.818 178.374 176.600 -0.073 0.000 1.051 262 K CA 1.008 57.265 56.287 -0.049 0.000 0.960 262 K CB 0.138 32.612 32.500 -0.044 0.000 0.743 262 K HN 0.253 nan 8.250 nan 0.000 0.458 263 A N 1.061 123.800 122.820 -0.135 0.000 2.147 263 A HA 0.043 4.364 4.320 0.003 0.000 0.211 263 A C 0.638 178.144 177.584 -0.131 0.000 1.160 263 A CA 0.277 52.170 52.037 -0.240 0.000 0.781 263 A CB -0.222 18.413 19.000 -0.607 0.000 0.842 263 A HN 0.487 nan 8.150 nan 0.000 0.475 264 R N -0.501 119.958 120.500 -0.068 0.000 3.022 264 R HA -0.136 4.205 4.340 0.003 0.000 0.248 264 R C -2.612 173.698 176.300 0.017 0.000 0.874 264 R CA 0.374 56.468 56.100 -0.011 0.000 0.626 264 R CB -1.576 28.730 30.300 0.011 0.000 1.255 264 R HN 0.245 nan 8.270 nan 0.000 0.496 265 P HA 0.019 nan 4.420 nan 0.000 0.271 265 P C -0.585 176.766 177.300 0.085 0.000 1.216 265 P CA -0.470 62.673 63.100 0.072 0.000 0.776 265 P CB 0.645 32.380 31.700 0.057 0.000 0.881 266 L N 5.089 126.379 121.223 0.112 0.000 2.261 266 L HA 0.302 4.644 4.340 0.003 0.000 0.289 266 L C -0.975 175.962 176.870 0.113 0.000 1.059 266 L CA -0.159 54.745 54.840 0.108 0.000 0.816 266 L CB 0.330 42.454 42.059 0.109 0.000 1.191 266 L HN 0.031 nan 8.230 nan 0.000 0.431 267 V N 6.067 126.039 119.914 0.097 0.000 2.311 267 V HA 0.306 4.427 4.120 0.003 0.000 0.275 267 V C 0.136 176.272 176.094 0.070 0.000 1.022 267 V CA -0.481 61.847 62.300 0.046 0.000 0.830 267 V CB 1.082 32.913 31.823 0.014 0.000 1.012 267 V HN 0.852 nan 8.190 nan 0.000 0.452 268 Q N 4.233 124.051 119.800 0.030 0.000 2.337 268 Q HA 0.248 4.590 4.340 0.003 0.000 0.255 268 Q C -0.796 175.186 176.000 -0.030 0.000 0.997 268 Q CA -0.433 55.411 55.803 0.068 0.000 0.925 268 Q CB 0.364 29.171 28.738 0.116 0.000 1.212 268 Q HN 0.785 nan 8.270 nan 0.000 0.436 269 H N 3.842 122.918 119.070 0.010 0.000 2.668 269 H HA 0.311 4.868 4.556 0.003 0.000 0.303 269 H C -0.613 174.724 175.328 0.015 0.000 1.074 269 H CA -0.095 55.953 56.048 0.000 0.000 1.406 269 H CB 0.671 30.439 29.762 0.009 0.000 1.442 269 H HN 0.556 nan 8.280 nan 0.000 0.482 270 I N 3.636 124.259 120.570 0.088 0.000 2.371 270 I HA 0.274 4.446 4.170 0.003 0.000 0.282 270 I C 0.215 176.381 176.117 0.080 0.000 1.031 270 I CA -0.097 61.252 61.300 0.082 0.000 1.180 270 I CB 0.959 38.995 38.000 0.060 0.000 1.336 270 I HN 0.553 nan 8.210 nan 0.000 0.467 271 T N 3.121 117.735 114.554 0.099 0.000 2.671 271 T HA 0.326 4.678 4.350 0.003 0.000 0.300 271 T C 0.381 175.146 174.700 0.109 0.000 1.238 271 T CA -0.453 61.705 62.100 0.097 0.000 1.020 271 T CB 1.318 70.263 68.868 0.128 0.000 1.503 271 T HN 0.577 nan 8.240 nan 0.000 0.497 272 N N 0.093 118.881 118.700 0.147 0.000 2.023 272 N HA 0.198 4.939 4.740 0.003 0.000 0.177 272 N C 1.306 176.881 175.510 0.108 0.000 1.114 272 N CA 1.423 54.560 53.050 0.146 0.000 0.940 272 N CB -0.151 38.474 38.487 0.230 0.000 1.016 272 N HN 0.661 nan 8.380 nan 0.000 0.429 273 K N -0.846 119.611 120.400 0.095 0.000 2.563 273 K HA 0.155 4.476 4.320 0.003 0.000 0.189 273 K C 1.422 178.027 176.600 0.008 0.000 1.803 273 K CA 0.573 56.888 56.287 0.047 0.000 1.139 273 K CB -0.708 31.810 32.500 0.030 0.000 1.648 273 K HN 0.222 nan 8.250 nan 0.000 0.583 274 V N -0.594 119.294 119.914 -0.043 0.000 2.453 274 V HA -0.039 4.083 4.120 0.003 0.000 0.247 274 V C 2.168 178.152 176.094 -0.184 0.000 1.048 274 V CA 2.035 64.229 62.300 -0.177 0.000 1.049 274 V CB -0.932 30.675 31.823 -0.359 0.000 0.672 274 V HN 0.653 nan 8.190 nan 0.000 0.457 275 H N -0.348 118.770 119.070 0.080 0.000 2.547 275 H HA 0.145 4.703 4.556 0.003 0.000 0.272 275 H C 2.351 177.709 175.328 0.050 0.000 0.971 275 H CA 0.678 56.786 56.048 0.101 0.000 1.245 275 H CB -0.036 29.776 29.762 0.084 0.000 1.440 275 H HN 0.367 nan 8.280 nan 0.000 0.540 276 Q N 0.858 120.730 119.800 0.119 0.000 1.998 276 Q HA -0.238 4.104 4.340 0.003 0.000 0.209 276 Q C 1.882 177.869 176.000 -0.020 0.000 1.002 276 Q CA 1.883 57.700 55.803 0.024 0.000 0.858 276 Q CB -0.404 28.350 28.738 0.027 0.000 0.932 276 Q HN 0.407 nan 8.270 nan 0.000 0.416 277 N N 0.117 118.834 118.700 0.028 0.000 2.106 277 N HA -0.143 4.599 4.740 0.003 0.000 0.188 277 N C 1.437 177.014 175.510 0.113 0.000 1.029 277 N CA 0.913 53.986 53.050 0.040 0.000 0.848 277 N CB -0.361 38.151 38.487 0.041 0.000 1.007 277 N HN 0.113 nan 8.380 nan 0.000 0.423 278 F N 0.833 120.765 119.950 -0.029 0.000 2.216 278 F HA 0.134 4.663 4.527 0.003 0.000 0.300 278 F C 2.089 177.894 175.800 0.008 0.000 1.085 278 F CA 1.302 59.301 58.000 -0.002 0.000 1.326 278 F CB -0.842 38.170 39.000 0.020 0.000 1.027 278 F HN 0.095 nan 8.300 nan 0.000 0.497 279 G N -0.674 108.089 108.800 -0.062 0.000 2.421 279 G HA2 -0.082 3.880 3.960 0.003 0.000 0.217 279 G HA3 -0.082 3.880 3.960 0.003 0.000 0.217 279 G C 1.819 176.558 174.900 -0.269 0.000 1.143 279 G CA 0.591 45.583 45.100 -0.181 0.000 0.784 279 G HN 0.514 nan 8.290 nan 0.000 0.541 280 A N 0.898 123.549 122.820 -0.281 0.000 2.014 280 A HA 0.026 4.347 4.320 0.003 0.000 0.218 280 A C 2.087 179.621 177.584 -0.084 0.000 1.163 280 A CA 1.522 53.432 52.037 -0.211 0.000 0.652 280 A CB -0.424 18.481 19.000 -0.159 0.000 0.808 280 A HN 0.482 nan 8.150 nan 0.000 0.449 281 N N -0.280 118.385 118.700 -0.058 0.000 2.135 281 N HA -0.095 4.647 4.740 0.003 0.000 0.186 281 N C 1.555 177.038 175.510 -0.045 0.000 1.027 281 N CA 1.229 54.271 53.050 -0.015 0.000 0.849 281 N CB -0.160 38.374 38.487 0.078 0.000 1.002 281 N HN 0.222 nan 8.380 nan 0.000 0.425 282 V N 1.095 120.927 119.914 -0.137 0.000 2.332 282 V HA -0.253 3.869 4.120 0.003 0.000 0.248 282 V C 2.147 178.225 176.094 -0.025 0.000 1.055 282 V CA 1.820 64.052 62.300 -0.113 0.000 1.038 282 V CB -0.852 30.855 31.823 -0.194 0.000 0.651 282 V HN 0.422 nan 8.190 nan 0.000 0.450 283 T N 0.260 114.811 114.554 -0.004 0.000 2.708 283 T HA -0.137 4.215 4.350 0.003 0.000 0.266 283 T C 1.903 176.629 174.700 0.043 0.000 1.037 283 T CA 1.239 63.367 62.100 0.048 0.000 1.146 283 T CB -0.302 68.635 68.868 0.116 0.000 0.865 283 T HN 0.125 nan 8.240 nan 0.000 0.435 284 L N 1.326 122.567 121.223 0.030 0.000 2.042 284 L HA 0.014 4.356 4.340 0.003 0.000 0.210 284 L C 2.882 179.799 176.870 0.079 0.000 1.076 284 L CA 1.733 56.598 54.840 0.042 0.000 0.749 284 L CB -1.710 40.361 42.059 0.020 0.000 0.893 284 L HN 0.267 nan 8.230 nan 0.000 0.432 285 A N -0.774 122.096 122.820 0.082 0.000 1.940 285 A HA -0.171 4.151 4.320 0.003 0.000 0.219 285 A C 2.093 179.774 177.584 0.162 0.000 1.176 285 A CA 1.333 53.474 52.037 0.173 0.000 0.631 285 A CB -0.722 18.350 19.000 0.120 0.000 0.814 285 A HN 0.432 nan 8.150 nan 0.000 0.446 286 L N -0.518 120.750 121.223 0.075 0.000 2.675 286 L HA 0.177 4.518 4.340 0.003 0.000 0.239 286 L C 1.407 178.298 176.870 0.035 0.000 1.151 286 L CA 0.340 55.202 54.840 0.037 0.000 0.905 286 L CB -0.691 41.382 42.059 0.023 0.000 1.057 286 L HN 0.582 nan 8.230 nan 0.000 0.435 287 G N 0.591 109.429 108.800 0.064 0.000 2.246 287 G HA2 -0.259 3.703 3.960 0.003 0.000 0.273 287 G HA3 -0.259 3.703 3.960 0.003 0.000 0.273 287 G C 0.054 174.977 174.900 0.038 0.000 1.055 287 G CA 0.408 45.540 45.100 0.054 0.000 0.851 287 G HN 0.474 nan 8.290 nan 0.000 0.500 288 S N -1.399 114.328 115.700 0.045 0.000 2.588 288 S HA 0.845 5.316 4.470 0.003 0.000 0.275 288 S C -0.315 174.319 174.600 0.056 0.000 1.130 288 S CA -0.128 58.098 58.200 0.044 0.000 0.855 288 S CB 2.087 65.311 63.200 0.041 0.000 1.116 288 S HN 1.380 nan 8.310 nan 0.000 0.472 289 S N 1.019 116.755 115.700 0.061 0.000 2.457 289 S HA 0.694 5.165 4.470 0.003 0.000 0.289 289 S C -3.010 171.642 174.600 0.085 0.000 1.163 289 S CA -1.415 56.823 58.200 0.063 0.000 1.078 289 S CB 0.510 63.744 63.200 0.056 0.000 0.987 289 S HN 0.506 nan 8.310 nan 0.000 0.482 290 P HA 0.532 nan 4.420 nan 0.000 0.286 290 P C -0.844 176.519 177.300 0.105 0.000 1.261 290 P CA -0.611 62.564 63.100 0.126 0.000 0.821 290 P CB 0.692 32.416 31.700 0.039 0.000 1.013 291 I N 3.203 123.860 120.570 0.145 0.000 2.533 291 I HA 0.289 4.461 4.170 0.003 0.000 0.290 291 I C 0.480 176.672 176.117 0.126 0.000 1.056 291 I CA -0.744 60.622 61.300 0.110 0.000 1.057 291 I CB 2.373 40.435 38.000 0.104 0.000 1.240 291 I HN 0.169 nan 8.210 nan 0.000 0.423 292 M N 4.011 123.663 119.600 0.086 0.000 2.771 292 M HA 0.133 4.614 4.480 0.003 0.000 0.341 292 M C 0.517 176.864 176.300 0.077 0.000 1.226 292 M CA -0.043 55.309 55.300 0.087 0.000 0.955 292 M CB -0.188 32.441 32.600 0.049 0.000 1.318 292 M HN 0.484 nan 8.290 nan 0.000 0.514 293 S N 1.622 117.371 115.700 0.081 0.000 2.533 293 S HA 0.123 4.595 4.470 0.003 0.000 0.282 293 S C 0.547 175.191 174.600 0.073 0.000 1.304 293 S CA 0.262 58.504 58.200 0.071 0.000 1.063 293 S CB 0.525 63.768 63.200 0.071 0.000 0.881 293 S HN 0.533 nan 8.310 nan 0.000 0.493 294 E N 4.077 124.313 120.200 0.060 0.000 2.869 294 E HA 0.281 4.633 4.350 0.003 0.000 0.207 294 E C -0.837 175.790 176.600 0.046 0.000 0.986 294 E CA -0.041 56.394 56.400 0.058 0.000 1.131 294 E CB 0.453 30.186 29.700 0.055 0.000 1.098 294 E HN 0.639 nan 8.360 nan 0.000 0.459 295 I N 1.377 121.973 120.570 0.044 0.000 2.339 295 I HA 0.107 4.279 4.170 0.003 0.000 0.290 295 I C 1.496 177.630 176.117 0.028 0.000 0.994 295 I CA -0.477 60.843 61.300 0.032 0.000 1.191 295 I CB 1.638 39.655 38.000 0.028 0.000 1.343 295 I HN 0.008 nan 8.210 nan 0.000 0.458 296 Q N 2.664 122.475 119.800 0.018 0.000 2.096 296 Q HA -0.179 4.163 4.340 0.003 0.000 0.204 296 Q C 2.060 178.062 176.000 0.004 0.000 0.982 296 Q CA 2.273 58.081 55.803 0.009 0.000 0.850 296 Q CB 0.069 28.805 28.738 -0.003 0.000 0.901 296 Q HN 0.891 nan 8.270 nan 0.000 0.422 297 S N 0.394 116.096 115.700 0.003 0.000 2.406 297 S HA -0.115 4.356 4.470 0.003 0.000 0.228 297 S C 1.611 176.210 174.600 -0.001 0.000 1.020 297 S CA 0.779 58.977 58.200 -0.002 0.000 0.965 297 S CB -0.157 63.042 63.200 -0.002 0.000 0.798 297 S HN 0.325 nan 8.310 nan 0.000 0.488 298 E N 0.717 120.923 120.200 0.009 0.000 2.208 298 E HA -0.018 4.334 4.350 0.003 0.000 0.193 298 E C 1.909 178.515 176.600 0.009 0.000 0.988 298 E CA 0.499 56.907 56.400 0.012 0.000 0.828 298 E CB -0.178 29.538 29.700 0.027 0.000 0.763 298 E HN 0.295 nan 8.360 nan 0.000 0.478 299 V N 1.919 121.843 119.914 0.016 0.000 2.380 299 V HA -0.294 3.827 4.120 0.003 0.000 0.251 299 V C 1.910 177.977 176.094 -0.045 0.000 1.063 299 V CA 1.680 63.995 62.300 0.024 0.000 1.055 299 V CB -0.335 31.518 31.823 0.050 0.000 0.657 299 V HN 0.336 nan 8.190 nan 0.000 0.455 300 N N -0.291 118.376 118.700 -0.054 0.000 2.270 300 N HA -0.109 4.632 4.740 0.003 0.000 0.181 300 N C 1.476 176.928 175.510 -0.097 0.000 1.016 300 N CA 1.320 54.316 53.050 -0.091 0.000 0.870 300 N CB -0.205 38.243 38.487 -0.064 0.000 0.979 300 N HN 0.537 nan 8.380 nan 0.000 0.431 301 D N 0.614 120.978 120.400 -0.061 0.000 2.103 301 D HA -0.074 4.567 4.640 0.003 0.000 0.199 301 D C 2.027 178.295 176.300 -0.053 0.000 0.978 301 D CA 0.299 54.271 54.000 -0.048 0.000 0.829 301 D CB -0.150 40.637 40.800 -0.023 0.000 0.981 301 D HN 0.060 nan 8.370 nan 0.000 0.464 302 L N 1.507 122.706 121.223 -0.041 0.000 1.990 302 L HA -0.147 4.195 4.340 0.003 0.000 0.213 302 L C 2.456 179.269 176.870 -0.095 0.000 1.072 302 L CA 1.482 56.312 54.840 -0.017 0.000 0.755 302 L CB -1.417 40.675 42.059 0.055 0.000 0.889 302 L HN -0.033 nan 8.230 nan 0.000 0.432 303 A N -1.287 121.352 122.820 -0.302 0.000 2.125 303 A HA -0.030 4.292 4.320 0.003 0.000 0.219 303 A C 2.309 179.731 177.584 -0.271 0.000 1.156 303 A CA 1.422 53.112 52.037 -0.578 0.000 0.671 303 A CB -0.653 17.715 19.000 -1.052 0.000 0.794 303 A HN 0.412 nan 8.150 nan 0.000 0.459 304 A N -0.628 122.094 122.820 -0.163 0.000 2.123 304 A HA 0.327 4.649 4.320 0.003 0.000 0.214 304 A C 0.926 178.472 177.584 -0.064 0.000 1.152 304 A CA -0.082 51.894 52.037 -0.102 0.000 0.728 304 A CB -0.277 18.676 19.000 -0.078 0.000 0.814 304 A HN 0.450 nan 8.150 nan 0.000 0.464 305 I N 1.368 121.912 120.570 -0.044 0.000 2.692 305 I HA 0.106 4.277 4.170 0.003 0.000 0.284 305 I C -2.134 173.982 176.117 -0.002 0.000 1.159 305 I CA -1.856 59.440 61.300 -0.007 0.000 1.423 305 I CB 0.832 38.845 38.000 0.021 0.000 1.380 305 I HN 0.056 nan 8.210 nan 0.000 0.580 306 P HA -0.006 nan 4.420 nan 0.000 0.265 306 P C -0.634 176.701 177.300 0.059 0.000 1.193 306 P CA 0.415 63.497 63.100 -0.030 0.000 0.765 306 P CB 0.096 31.816 31.700 0.033 0.000 0.823 307 H N -0.803 118.289 119.070 0.038 0.000 2.791 307 H HA -0.152 4.406 4.556 0.003 0.000 0.302 307 H C 0.386 175.760 175.328 0.076 0.000 1.198 307 H CA 0.420 56.498 56.048 0.050 0.000 1.145 307 H CB -1.784 28.002 29.762 0.039 0.000 1.385 307 H HN 0.548 nan 8.280 nan 0.000 0.409 308 A N 0.486 123.402 122.820 0.160 0.000 2.351 308 A HA 0.663 4.985 4.320 0.003 0.000 0.257 308 A C 0.622 178.378 177.584 0.287 0.000 1.087 308 A CA 0.547 52.716 52.037 0.220 0.000 0.798 308 A CB 0.849 19.972 19.000 0.205 0.000 1.033 308 A HN 0.306 nan 8.150 nan 0.000 0.488 309 T N 1.062 115.767 114.554 0.252 0.000 2.956 309 T HA 0.467 4.818 4.350 0.003 0.000 0.312 309 T C -1.312 173.262 174.700 -0.210 0.000 1.151 309 T CA -0.341 61.794 62.100 0.059 0.000 1.024 309 T CB 1.221 70.103 68.868 0.023 0.000 1.140 309 T HN 0.596 nan 8.240 nan 0.000 0.473 310 L N 3.306 124.235 121.223 -0.489 0.000 2.307 310 L HA 0.690 5.032 4.340 0.003 0.000 0.284 310 L C -1.184 175.495 176.870 -0.318 0.000 1.023 310 L CA -0.748 53.738 54.840 -0.590 0.000 0.810 310 L CB 1.154 42.625 42.059 -0.981 0.000 1.231 310 L HN 0.574 nan 8.230 nan 0.000 0.423 311 L N 6.744 127.792 121.223 -0.292 0.000 2.343 311 L HA 0.493 4.834 4.340 0.003 0.000 0.278 311 L C -1.479 175.285 176.870 -0.177 0.000 0.996 311 L CA -0.505 54.176 54.840 -0.265 0.000 0.831 311 L CB 1.497 43.302 42.059 -0.423 0.000 1.232 311 L HN 0.625 nan 8.230 nan 0.000 0.413 312 L N 4.899 126.051 121.223 -0.118 0.000 2.296 312 L HA 0.424 4.765 4.340 0.003 0.000 0.286 312 L C -0.456 176.387 176.870 -0.046 0.000 1.023 312 L CA -0.444 54.382 54.840 -0.023 0.000 0.812 312 L CB 1.860 43.962 42.059 0.073 0.000 1.223 312 L HN 0.647 nan 8.230 nan 0.000 0.421 313 N N 0.700 119.383 118.700 -0.027 0.000 2.525 313 N HA 0.655 5.397 4.740 0.003 0.000 0.288 313 N C -0.803 174.716 175.510 0.015 0.000 1.242 313 N CA -0.567 52.441 53.050 -0.070 0.000 0.905 313 N CB 1.866 40.292 38.487 -0.101 0.000 1.258 313 N HN 0.407 nan 8.380 nan 0.000 0.551 314 T N -1.397 113.153 114.554 -0.007 0.000 2.887 314 T HA 0.586 4.938 4.350 0.003 0.000 0.292 314 T C 0.285 175.013 174.700 0.046 0.000 1.087 314 T CA 0.072 62.204 62.100 0.054 0.000 1.009 314 T CB 1.379 70.294 68.868 0.079 0.000 1.203 314 T HN 0.758 nan 8.240 nan 0.000 0.518 315 G N 1.411 110.246 108.800 0.058 0.000 2.221 315 G HA2 -0.211 3.751 3.960 0.003 0.000 0.265 315 G HA3 -0.211 3.751 3.960 0.003 0.000 0.265 315 G C 0.215 175.149 174.900 0.056 0.000 1.041 315 G CA 0.599 45.729 45.100 0.049 0.000 0.807 315 G HN 0.783 nan 8.290 nan 0.000 0.502 316 S N -1.966 113.773 115.700 0.064 0.000 2.669 316 S HA 0.527 4.999 4.470 0.003 0.000 0.270 316 S C 1.453 176.089 174.600 0.060 0.000 1.225 316 S CA 0.242 58.482 58.200 0.066 0.000 0.991 316 S CB 1.774 65.017 63.200 0.072 0.000 0.987 316 S HN 1.093 nan 8.310 nan 0.000 0.552 317 V N 2.304 122.252 119.914 0.056 0.000 3.461 317 V HA 0.369 4.491 4.120 0.003 0.000 0.267 317 V C 0.826 176.949 176.094 0.048 0.000 1.186 317 V CA 1.008 63.337 62.300 0.048 0.000 1.154 317 V CB -0.862 30.986 31.823 0.042 0.000 0.802 317 V HN 0.836 nan 8.190 nan 0.000 0.474 318 A N 1.619 124.473 122.820 0.056 0.000 2.363 318 A HA 0.652 4.974 4.320 0.003 0.000 0.270 318 A C -2.362 175.258 177.584 0.060 0.000 1.121 318 A CA -1.235 50.836 52.037 0.056 0.000 0.800 318 A CB -0.013 19.024 19.000 0.062 0.000 1.052 318 A HN 0.395 nan 8.150 nan 0.000 0.493 319 P HA 0.207 nan 4.420 nan 0.000 0.271 319 P C -2.044 175.292 177.300 0.060 0.000 1.216 319 P CA -1.172 61.957 63.100 0.048 0.000 0.771 319 P CB 0.202 31.920 31.700 0.030 0.000 0.864 320 P HA -0.255 nan 4.420 nan 0.000 0.217 320 P C 1.571 178.871 177.300 0.000 0.000 1.151 320 P CA 2.239 65.421 63.100 0.137 0.000 0.849 320 P CB -0.372 31.446 31.700 0.197 0.000 0.787 321 E N -0.210 119.976 120.200 -0.023 0.000 2.209 321 E HA -0.241 4.111 4.350 0.003 0.000 0.196 321 E C 1.733 178.265 176.600 -0.112 0.000 0.993 321 E CA 2.081 58.428 56.400 -0.089 0.000 0.819 321 E CB -1.449 28.224 29.700 -0.045 0.000 0.745 321 E HN 0.489 nan 8.360 nan 0.000 0.477 322 M N -1.137 118.431 119.600 -0.054 0.000 2.357 322 M HA 0.255 4.736 4.480 0.003 0.000 0.266 322 M C 2.226 178.509 176.300 -0.030 0.000 1.095 322 M CA 1.023 56.303 55.300 -0.034 0.000 1.156 322 M CB 0.133 32.735 32.600 0.005 0.000 1.365 322 M HN 0.177 nan 8.290 nan 0.000 0.447 323 L N 0.713 121.933 121.223 -0.005 0.000 2.012 323 L HA -0.199 4.143 4.340 0.003 0.000 0.210 323 L C 2.774 179.607 176.870 -0.062 0.000 1.073 323 L CA 1.995 56.864 54.840 0.049 0.000 0.748 323 L CB -1.026 41.137 42.059 0.173 0.000 0.891 323 L HN 0.485 nan 8.230 nan 0.000 0.431 324 K N 0.365 120.507 120.400 -0.430 0.000 2.044 324 K HA -0.253 4.068 4.320 0.003 0.000 0.210 324 K C 2.114 178.530 176.600 -0.307 0.000 1.049 324 K CA 1.733 57.522 56.287 -0.829 0.000 0.927 324 K CB -0.145 31.582 32.500 -1.289 0.000 0.713 324 K HN 0.292 nan 8.250 nan 0.000 0.443 325 A N 0.748 123.449 122.820 -0.198 0.000 1.902 325 A HA -0.124 4.197 4.320 0.003 0.000 0.217 325 A C 2.292 179.871 177.584 -0.009 0.000 1.181 325 A CA 2.013 53.995 52.037 -0.092 0.000 0.623 325 A CB -0.769 18.192 19.000 -0.066 0.000 0.818 325 A HN 0.530 nan 8.150 nan 0.000 0.443 326 A N -0.118 122.726 122.820 0.040 0.000 1.854 326 A HA 0.007 4.329 4.320 0.003 0.000 0.214 326 A C 2.107 179.829 177.584 0.229 0.000 1.192 326 A CA 1.319 53.448 52.037 0.153 0.000 0.611 326 A CB -0.646 18.445 19.000 0.152 0.000 0.832 326 A HN 0.449 nan 8.150 nan 0.000 0.442 327 I N -0.513 120.158 120.570 0.168 0.000 2.151 327 I HA -0.340 3.832 4.170 0.003 0.000 0.243 327 I C 2.712 178.929 176.117 0.166 0.000 1.080 327 I CA 2.099 63.519 61.300 0.201 0.000 1.339 327 I CB -0.268 37.865 38.000 0.222 0.000 1.039 327 I HN 0.398 nan 8.210 nan 0.000 0.409 328 R N 1.533 122.081 120.500 0.081 0.000 2.081 328 R HA -0.156 4.186 4.340 0.003 0.000 0.235 328 R C 2.232 178.570 176.300 0.064 0.000 1.131 328 R CA 1.801 57.928 56.100 0.045 0.000 0.960 328 R CB -0.631 29.656 30.300 -0.022 0.000 0.856 328 R HN 0.344 nan 8.270 nan 0.000 0.436 329 A N -0.383 122.478 122.820 0.069 0.000 1.917 329 A HA -0.195 4.127 4.320 0.003 0.000 0.219 329 A C 2.049 179.609 177.584 -0.039 0.000 1.182 329 A CA 1.660 53.697 52.037 0.000 0.000 0.633 329 A CB -0.917 18.070 19.000 -0.022 0.000 0.819 329 A HN 0.546 nan 8.150 nan 0.000 0.448 330 Y N -0.222 120.102 120.300 0.040 0.000 2.220 330 Y HA -0.105 4.447 4.550 0.003 0.000 0.291 330 Y C 2.357 178.294 175.900 0.063 0.000 1.129 330 Y CA 1.587 59.720 58.100 0.054 0.000 1.161 330 Y CB -0.507 37.999 38.460 0.076 0.000 0.997 330 Y HN 0.406 nan 8.280 nan 0.000 0.522 331 N N -0.120 118.710 118.700 0.217 0.000 2.289 331 N HA -0.182 4.560 4.740 0.003 0.000 0.184 331 N C 0.926 176.505 175.510 0.114 0.000 1.016 331 N CA 1.019 54.167 53.050 0.164 0.000 0.872 331 N CB -0.074 38.500 38.487 0.144 0.000 0.973 331 N HN 0.309 nan 8.380 nan 0.000 0.433 332 D N 0.082 120.522 120.400 0.067 0.000 2.178 332 D HA -0.053 4.588 4.640 0.003 0.000 0.202 332 D C 1.378 177.688 176.300 0.016 0.000 0.974 332 D CA 0.798 54.817 54.000 0.032 0.000 0.841 332 D CB 0.129 40.928 40.800 -0.001 0.000 0.953 332 D HN 0.094 nan 8.370 nan 0.000 0.478 333 V N 0.589 120.503 119.914 0.000 0.000 3.444 333 V HA 0.072 4.193 4.120 0.003 0.000 0.308 333 V C 0.470 176.568 176.094 0.008 0.000 1.371 333 V CA -0.226 62.062 62.300 -0.020 0.000 1.141 333 V CB -0.673 31.105 31.823 -0.075 0.000 1.037 333 V HN 0.181 nan 8.190 nan 0.000 0.433 334 K N 0.551 120.979 120.400 0.046 0.000 3.077 334 K HA -0.196 4.126 4.320 0.003 0.000 0.264 334 K C 0.095 176.729 176.600 0.058 0.000 1.008 334 K CA 0.511 56.826 56.287 0.046 0.000 0.740 334 K CB -0.963 31.535 32.500 -0.003 0.000 1.273 334 K HN 0.444 nan 8.250 nan 0.000 0.477 335 R N -0.040 120.537 120.500 0.129 0.000 2.643 335 R HA 0.423 4.765 4.340 0.003 0.000 0.272 335 R C -2.467 173.971 176.300 0.231 0.000 0.995 335 R CA -2.139 54.070 56.100 0.182 0.000 1.032 335 R CB 0.879 31.337 30.300 0.264 0.000 1.126 335 R HN -0.101 nan 8.270 nan 0.000 0.505 336 P HA 0.335 nan 4.420 nan 0.000 0.284 336 P C -0.492 176.868 177.300 0.101 0.000 1.253 336 P CA -0.131 63.063 63.100 0.157 0.000 0.800 336 P CB 0.645 32.412 31.700 0.112 0.000 0.961 337 I N 2.216 122.874 120.570 0.147 0.000 2.433 337 I HA 0.347 4.519 4.170 0.003 0.000 0.292 337 I C -0.400 175.758 176.117 0.067 0.000 1.001 337 I CA -1.122 60.226 61.300 0.080 0.000 1.119 337 I CB 2.055 40.213 38.000 0.263 0.000 1.289 337 I HN -0.053 nan 8.210 nan 0.000 0.438 338 V N 6.179 126.060 119.914 -0.056 0.000 2.398 338 V HA 0.309 4.431 4.120 0.003 0.000 0.286 338 V C -0.660 175.343 176.094 -0.151 0.000 1.026 338 V CA -0.580 61.672 62.300 -0.080 0.000 0.868 338 V CB 1.698 33.465 31.823 -0.094 0.000 0.982 338 V HN 0.422 nan 8.190 nan 0.000 0.443 339 F N 4.717 124.410 119.950 -0.428 0.000 2.332 339 F HA 0.550 5.079 4.527 0.003 0.000 0.368 339 F C -0.057 175.540 175.800 -0.339 0.000 1.110 339 F CA -1.279 56.388 58.000 -0.555 0.000 1.087 339 F CB 1.049 39.479 39.000 -0.951 0.000 1.235 339 F HN 0.521 nan 8.300 nan 0.000 0.470 340 D N 8.552 128.617 120.400 -0.559 0.000 2.456 340 D HA 0.325 4.967 4.640 0.003 0.000 0.287 340 D C -2.856 173.080 176.300 -0.606 0.000 1.186 340 D CA -2.435 51.249 54.000 -0.527 0.000 0.916 340 D CB 0.931 41.538 40.800 -0.322 0.000 1.029 340 D HN 0.158 nan 8.370 nan 0.000 0.498 341 P HA -0.027 nan 4.420 nan 0.000 0.263 341 P C 1.089 178.220 177.300 -0.282 0.000 1.195 341 P CA -0.153 62.593 63.100 -0.589 0.000 0.762 341 P CB 1.254 32.623 31.700 -0.551 0.000 0.799 342 V N 3.248 123.052 119.914 -0.182 0.000 2.951 342 V HA -0.037 4.085 4.120 0.003 0.000 0.255 342 V C 2.324 178.401 176.094 -0.028 0.000 1.088 342 V CA 1.924 64.158 62.300 -0.109 0.000 1.109 342 V CB -1.303 30.470 31.823 -0.083 0.000 0.724 342 V HN 0.686 nan 8.190 nan 0.000 0.471 343 G N -0.362 108.435 108.800 -0.004 0.000 2.604 343 G HA2 -0.239 3.723 3.960 0.003 0.000 0.216 343 G HA3 -0.239 3.723 3.960 0.003 0.000 0.216 343 G C 0.627 175.561 174.900 0.056 0.000 1.265 343 G CA 0.762 45.878 45.100 0.027 0.000 0.804 343 G HN 0.544 nan 8.290 nan 0.000 0.579 344 Y N 0.898 121.160 120.300 -0.064 0.000 2.304 344 Y HA 0.307 4.859 4.550 0.003 0.000 0.327 344 Y C 1.499 177.392 175.900 -0.010 0.000 1.209 344 Y CA 0.674 58.752 58.100 -0.036 0.000 1.299 344 Y CB 1.266 39.687 38.460 -0.064 0.000 1.249 344 Y HN 0.810 nan 8.280 nan 0.000 0.519 345 S N 1.443 116.663 115.700 -0.800 0.000 2.206 345 S HA -0.350 4.122 4.470 0.003 0.000 0.241 345 S C 1.028 175.524 174.600 -0.173 0.000 1.163 345 S CA 1.175 59.076 58.200 -0.499 0.000 1.532 345 S CB -2.368 60.820 63.200 -0.019 0.000 1.946 345 S HN 1.602 nan 8.310 nan 0.000 0.590 346 A N 2.556 125.318 122.820 -0.096 0.000 2.279 346 A HA 0.338 4.660 4.320 0.003 0.000 0.190 346 A C 1.564 179.114 177.584 -0.057 0.000 1.210 346 A CA 1.922 53.933 52.037 -0.043 0.000 0.768 346 A CB -1.819 17.173 19.000 -0.014 0.000 0.887 346 A HN 2.086 nan 8.150 nan 0.000 0.530 347 T N -1.733 112.792 114.554 -0.047 0.000 2.928 347 T HA 0.095 4.447 4.350 0.003 0.000 0.305 347 T C 0.836 175.500 174.700 -0.061 0.000 1.035 347 T CA 0.453 62.528 62.100 -0.041 0.000 1.145 347 T CB 0.891 69.744 68.868 -0.025 0.000 0.963 347 T HN 0.451 nan 8.240 nan 0.000 0.545 348 E N 2.145 122.317 120.200 -0.047 0.000 2.114 348 E HA -0.182 4.170 4.350 0.003 0.000 0.199 348 E C 2.021 178.590 176.600 -0.053 0.000 1.008 348 E CA 2.008 58.378 56.400 -0.050 0.000 0.810 348 E CB -0.541 29.141 29.700 -0.031 0.000 0.739 348 E HN 0.886 nan 8.360 nan 0.000 0.456 349 T N 0.153 114.685 114.554 -0.037 0.000 2.821 349 T HA -0.107 4.245 4.350 0.003 0.000 0.267 349 T C 1.967 176.646 174.700 -0.035 0.000 1.046 349 T CA 1.098 63.183 62.100 -0.026 0.000 1.139 349 T CB -0.054 68.809 68.868 -0.009 0.000 0.871 349 T HN 0.138 nan 8.240 nan 0.000 0.454 350 R N 0.025 120.493 120.500 -0.054 0.000 2.057 350 R HA 0.055 4.397 4.340 0.003 0.000 0.229 350 R C 2.349 178.564 176.300 -0.142 0.000 1.136 350 R CA 0.847 56.908 56.100 -0.065 0.000 0.952 350 R CB -0.621 29.643 30.300 -0.059 0.000 0.848 350 R HN 0.201 nan 8.270 nan 0.000 0.430 351 L N 1.173 122.248 121.223 -0.246 0.000 1.991 351 L HA -0.287 4.054 4.340 0.003 0.000 0.221 351 L C 1.993 178.748 176.870 -0.192 0.000 1.079 351 L CA 1.854 56.465 54.840 -0.381 0.000 0.778 351 L CB -0.734 41.146 42.059 -0.298 0.000 0.893 351 L HN 0.222 nan 8.230 nan 0.000 0.437 352 L N -1.055 120.106 121.223 -0.104 0.000 1.978 352 L HA -0.272 4.069 4.340 0.003 0.000 0.218 352 L C 2.648 179.501 176.870 -0.028 0.000 1.075 352 L CA 2.498 57.308 54.840 -0.050 0.000 0.767 352 L CB -1.232 40.810 42.059 -0.028 0.000 0.890 352 L HN 0.506 nan 8.230 nan 0.000 0.434 353 L N 0.074 121.292 121.223 -0.009 0.000 2.093 353 L HA -0.170 4.171 4.340 0.003 0.000 0.208 353 L C 2.236 179.131 176.870 0.041 0.000 1.085 353 L CA 1.634 56.490 54.840 0.028 0.000 0.755 353 L CB -0.671 41.422 42.059 0.055 0.000 0.904 353 L HN 0.270 nan 8.230 nan 0.000 0.435 354 N N 0.320 119.067 118.700 0.080 0.000 2.106 354 N HA -0.170 4.572 4.740 0.003 0.000 0.188 354 N C 1.630 177.225 175.510 0.142 0.000 1.029 354 N CA 1.861 55.049 53.050 0.230 0.000 0.848 354 N CB -0.581 38.184 38.487 0.465 0.000 1.007 354 N HN 0.555 nan 8.380 nan 0.000 0.423 355 N N 0.784 119.545 118.700 0.102 0.000 2.149 355 N HA -0.125 4.617 4.740 0.003 0.000 0.188 355 N C 1.691 177.133 175.510 -0.113 0.000 1.019 355 N CA 0.793 53.870 53.050 0.045 0.000 0.857 355 N CB 0.043 38.558 38.487 0.046 0.000 0.997 355 N HN 0.258 nan 8.380 nan 0.000 0.426 356 K N 1.032 121.332 120.400 -0.166 0.000 2.097 356 K HA -0.032 4.290 4.320 0.003 0.000 0.205 356 K C 1.846 177.949 176.600 -0.829 0.000 1.050 356 K CA 0.636 56.704 56.287 -0.364 0.000 0.938 356 K CB 0.037 32.417 32.500 -0.201 0.000 0.718 356 K HN 0.157 nan 8.250 nan 0.000 0.442 357 L N 0.825 121.743 121.223 -0.509 0.000 2.046 357 L HA -0.180 4.162 4.340 0.003 0.000 0.208 357 L C 2.005 178.642 176.870 -0.389 0.000 1.077 357 L CA 1.040 55.613 54.840 -0.446 0.000 0.747 357 L CB -0.262 41.704 42.059 -0.155 0.000 0.896 357 L HN 0.234 nan 8.230 nan 0.000 0.432 358 L N -0.419 120.615 121.223 -0.315 0.000 2.633 358 L HA -0.104 4.238 4.340 0.003 0.000 0.235 358 L C 2.163 178.890 176.870 -0.239 0.000 1.163 358 L CA 1.028 55.720 54.840 -0.247 0.000 0.859 358 L CB -0.641 41.281 42.059 -0.229 0.000 0.973 358 L HN 0.415 nan 8.230 nan 0.000 0.451 359 T N -5.313 109.054 114.554 -0.311 0.000 3.023 359 T HA 0.093 4.444 4.350 0.003 0.000 0.253 359 T C 1.343 176.096 174.700 0.087 0.000 1.038 359 T CA -0.055 61.977 62.100 -0.114 0.000 0.962 359 T CB -0.224 68.560 68.868 -0.140 0.000 1.018 359 T HN 0.223 nan 8.240 nan 0.000 0.521 360 F N 1.767 121.701 119.950 -0.027 0.000 2.615 360 F HA 0.450 4.978 4.527 0.003 0.000 0.297 360 F C 1.743 177.467 175.800 -0.126 0.000 1.124 360 F CA -0.031 57.945 58.000 -0.041 0.000 1.451 360 F CB 0.386 39.375 39.000 -0.018 0.000 1.103 360 F HN 0.534 nan 8.300 nan 0.000 0.569 361 G N -0.800 107.931 108.800 -0.116 0.000 2.341 361 G HA2 0.188 4.149 3.960 0.003 0.000 0.299 361 G HA3 0.188 4.149 3.960 0.003 0.000 0.299 361 G C -1.978 172.627 174.900 -0.490 0.000 1.274 361 G CA -0.676 44.294 45.100 -0.217 0.000 0.853 361 G HN -0.275 nan 8.290 nan 0.000 0.493 362 Q N 0.243 119.832 119.800 -0.351 0.000 2.303 362 Q HA 0.537 4.878 4.340 0.003 0.000 0.257 362 Q C -1.074 174.690 176.000 -0.393 0.000 0.941 362 Q CA -0.325 55.220 55.803 -0.430 0.000 0.931 362 Q CB 0.970 29.474 28.738 -0.390 0.000 1.215 362 Q HN 0.363 nan 8.270 nan 0.000 0.437 363 F N 0.597 120.460 119.950 -0.144 0.000 2.394 363 F HA 0.182 4.710 4.527 0.003 0.000 0.340 363 F C 1.670 177.495 175.800 0.042 0.000 1.105 363 F CA -0.494 57.479 58.000 -0.044 0.000 1.124 363 F CB 1.364 40.335 39.000 -0.049 0.000 1.145 363 F HN 0.469 nan 8.300 nan 0.000 0.505 364 S N 0.823 116.749 115.700 0.377 0.000 2.406 364 S HA -0.074 4.398 4.470 0.003 0.000 0.228 364 S C 0.097 174.861 174.600 0.273 0.000 1.020 364 S CA 0.344 58.777 58.200 0.387 0.000 0.965 364 S CB 0.056 63.438 63.200 0.304 0.000 0.798 364 S HN 0.687 nan 8.310 nan 0.000 0.488 365 C N 0.746 120.171 119.300 0.208 0.000 2.985 365 C HA 0.664 5.125 4.460 0.003 0.000 0.332 365 C C -1.647 173.396 174.990 0.089 0.000 1.164 365 C CA -1.143 57.961 59.018 0.143 0.000 1.347 365 C CB 0.229 28.026 27.740 0.096 0.000 1.764 365 C HN 0.388 nan 8.230 nan 0.000 0.489 366 I N 4.899 125.516 120.570 0.079 0.000 2.436 366 I HA 0.483 4.654 4.170 0.003 0.000 0.289 366 I C -0.473 175.617 176.117 -0.045 0.000 1.010 366 I CA -0.312 60.999 61.300 0.018 0.000 1.098 366 I CB 1.617 39.658 38.000 0.068 0.000 1.266 366 I HN 0.613 nan 8.210 nan 0.000 0.434 367 K N 5.338 125.650 120.400 -0.148 0.000 2.463 367 K HA 0.764 5.086 4.320 0.003 0.000 0.255 367 K C -0.905 175.584 176.600 -0.185 0.000 0.942 367 K CA -0.375 55.831 56.287 -0.136 0.000 0.814 367 K CB 2.106 34.519 32.500 -0.144 0.000 1.122 367 K HN 0.832 nan 8.250 nan 0.000 0.425 368 G N 2.153 110.884 108.800 -0.116 0.000 2.695 368 G HA2 0.293 4.254 3.960 0.003 0.000 0.290 368 G HA3 0.293 4.254 3.960 0.003 0.000 0.290 368 G C -1.311 173.566 174.900 -0.039 0.000 1.410 368 G CA -0.991 44.042 45.100 -0.111 0.000 0.844 368 G HN 0.748 nan 8.290 nan 0.000 0.478 369 N N -1.513 117.174 118.700 -0.022 0.000 2.448 369 N HA 0.353 5.094 4.740 0.003 0.000 0.274 369 N C 1.668 177.203 175.510 0.041 0.000 1.239 369 N CA 0.174 53.236 53.050 0.021 0.000 0.982 369 N CB 1.076 39.577 38.487 0.022 0.000 1.199 369 N HN 0.510 nan 8.380 nan 0.000 0.576 370 S N -0.490 115.250 115.700 0.066 0.000 2.393 370 S HA -0.299 4.173 4.470 0.003 0.000 0.234 370 S C 1.640 176.273 174.600 0.056 0.000 1.064 370 S CA 1.790 60.033 58.200 0.072 0.000 1.088 370 S CB -1.168 62.079 63.200 0.079 0.000 0.939 370 S HN 0.546 nan 8.310 nan 0.000 0.448 371 S N 1.789 117.521 115.700 0.053 0.000 2.345 371 S HA -0.028 4.444 4.470 0.003 0.000 0.219 371 S C 1.947 176.591 174.600 0.074 0.000 1.031 371 S CA 1.063 59.300 58.200 0.061 0.000 0.984 371 S CB -0.505 62.730 63.200 0.059 0.000 0.874 371 S HN 0.666 nan 8.310 nan 0.000 0.451 372 E N 0.740 120.975 120.200 0.059 0.000 2.108 372 E HA -0.190 4.162 4.350 0.003 0.000 0.203 372 E C 1.906 178.481 176.600 -0.042 0.000 1.022 372 E CA 1.259 57.678 56.400 0.031 0.000 0.823 372 E CB -0.219 29.457 29.700 -0.040 0.000 0.744 372 E HN 0.337 nan 8.360 nan 0.000 0.456 373 I N 0.647 121.208 120.570 -0.016 0.000 2.193 373 I HA -0.210 3.961 4.170 0.003 0.000 0.240 373 I C 2.449 178.578 176.117 0.020 0.000 1.084 373 I CA 1.074 62.368 61.300 -0.011 0.000 1.365 373 I CB -0.863 37.152 38.000 0.025 0.000 1.064 373 I HN 0.185 nan 8.210 nan 0.000 0.410 374 L N 0.513 121.761 121.223 0.041 0.000 2.043 374 L HA -0.184 4.158 4.340 0.003 0.000 0.212 374 L C 2.653 179.568 176.870 0.074 0.000 1.075 374 L CA 1.645 56.514 54.840 0.049 0.000 0.752 374 L CB -1.188 40.900 42.059 0.048 0.000 0.891 374 L HN 0.301 nan 8.230 nan 0.000 0.432 375 G N 0.083 108.948 108.800 0.108 0.000 2.459 375 G HA2 -0.250 3.711 3.960 0.003 0.000 0.217 375 G HA3 -0.250 3.711 3.960 0.003 0.000 0.217 375 G C 1.618 176.641 174.900 0.205 0.000 1.183 375 G CA 0.663 45.882 45.100 0.197 0.000 0.776 375 G HN 0.242 nan 8.290 nan 0.000 0.552 376 L N 0.686 121.943 121.223 0.057 0.000 2.127 376 L HA -0.064 4.277 4.340 0.003 0.000 0.211 376 L C 3.232 180.186 176.870 0.140 0.000 1.089 376 L CA 0.941 55.791 54.840 0.016 0.000 0.757 376 L CB -0.202 41.761 42.059 -0.159 0.000 0.899 376 L HN 0.329 nan 8.230 nan 0.000 0.434 377 A N -1.028 121.849 122.820 0.094 0.000 2.167 377 A HA -0.093 4.228 4.320 0.003 0.000 0.214 377 A C 0.958 178.582 177.584 0.067 0.000 1.151 377 A CA 0.381 52.464 52.037 0.076 0.000 0.735 377 A CB -0.216 18.813 19.000 0.049 0.000 0.802 377 A HN 0.540 nan 8.150 nan 0.000 0.467 378 E N -3.191 117.063 120.200 0.089 0.000 2.513 378 E HA -0.234 4.117 4.350 0.003 0.000 0.257 378 E C 0.291 176.921 176.600 0.050 0.000 1.098 378 E CA 0.211 56.658 56.400 0.077 0.000 0.752 378 E CB -2.837 26.902 29.700 0.065 0.000 1.324 378 E HN 0.786 nan 8.360 nan 0.000 0.403 395 N N -0.739 117.942 118.700 -0.030 0.000 2.354 395 N HA 0.238 4.980 4.740 0.003 0.000 0.253 395 N C 1.272 176.685 175.510 -0.161 0.000 1.096 395 N CA 1.102 54.116 53.050 -0.060 0.000 0.820 395 N CB 0.128 38.579 38.487 -0.059 0.000 1.610 395 N HN 0.541 nan 8.380 nan 0.000 0.501 396 E N 0.617 120.740 120.200 -0.129 0.000 2.347 396 E HA 0.042 4.394 4.350 0.003 0.000 0.196 396 E C 1.659 178.172 176.600 -0.145 0.000 1.008 396 E CA 0.847 57.158 56.400 -0.149 0.000 0.852 396 E CB -0.515 29.128 29.700 -0.095 0.000 0.783 396 E HN 0.299 nan 8.360 nan 0.000 0.505 397 L N -0.236 120.920 121.223 -0.111 0.000 2.068 397 L HA 0.119 4.461 4.340 0.003 0.000 0.204 397 L C 2.458 179.260 176.870 -0.113 0.000 1.076 397 L CA 1.324 56.112 54.840 -0.086 0.000 0.753 397 L CB -0.277 41.754 42.059 -0.046 0.000 0.910 397 L HN 0.357 nan 8.230 nan 0.000 0.439 398 L N -0.728 120.416 121.223 -0.132 0.000 2.079 398 L HA -0.274 4.067 4.340 0.003 0.000 0.210 398 L C 2.537 179.224 176.870 -0.305 0.000 1.081 398 L CA 1.457 56.211 54.840 -0.144 0.000 0.752 398 L CB -0.518 41.511 42.059 -0.049 0.000 0.896 398 L HN 0.334 nan 8.230 nan 0.000 0.433 399 I N -0.747 119.518 120.570 -0.509 0.000 2.202 399 I HA -0.311 3.861 4.170 0.003 0.000 0.242 399 I C 2.662 178.641 176.117 -0.230 0.000 1.091 399 I CA 1.303 62.289 61.300 -0.524 0.000 1.368 399 I CB -0.435 37.241 38.000 -0.540 0.000 1.058 399 I HN 0.435 nan 8.210 nan 0.000 0.410 400 Q N 1.181 120.881 119.800 -0.168 0.000 2.061 400 Q HA -0.251 4.091 4.340 0.003 0.000 0.204 400 Q C 2.352 178.314 176.000 -0.064 0.000 0.984 400 Q CA 2.290 58.034 55.803 -0.098 0.000 0.846 400 Q CB -0.085 28.605 28.738 -0.080 0.000 0.902 400 Q HN 0.525 nan 8.270 nan 0.000 0.421 401 A N 0.203 122.988 122.820 -0.059 0.000 1.873 401 A HA -0.233 4.089 4.320 0.003 0.000 0.218 401 A C 2.264 179.851 177.584 0.006 0.000 1.193 401 A CA 2.263 54.289 52.037 -0.018 0.000 0.629 401 A CB -1.281 17.713 19.000 -0.009 0.000 0.826 401 A HN 0.534 nan 8.150 nan 0.000 0.447 402 T N 0.205 114.756 114.554 -0.005 0.000 2.699 402 T HA -0.180 4.171 4.350 0.003 0.000 0.268 402 T C 1.886 176.624 174.700 0.062 0.000 1.036 402 T CA 1.797 63.924 62.100 0.045 0.000 1.147 402 T CB -0.254 68.652 68.868 0.064 0.000 0.862 402 T HN 0.567 nan 8.240 nan 0.000 0.446 403 K N 0.643 121.061 120.400 0.030 0.000 2.025 403 K HA 0.034 4.356 4.320 0.003 0.000 0.207 403 K C 2.308 178.954 176.600 0.076 0.000 1.049 403 K CA 1.101 57.416 56.287 0.046 0.000 0.933 403 K CB -0.483 32.016 32.500 -0.003 0.000 0.714 403 K HN 0.334 nan 8.250 nan 0.000 0.438 404 I N 1.207 121.803 120.570 0.044 0.000 2.145 404 I HA -0.341 3.831 4.170 0.003 0.000 0.244 404 I C 2.431 178.607 176.117 0.097 0.000 1.075 404 I CA 1.360 62.697 61.300 0.061 0.000 1.332 404 I CB -0.508 37.509 38.000 0.028 0.000 1.033 404 I HN -0.065 nan 8.210 nan 0.000 0.410 405 V N 0.858 120.835 119.914 0.106 0.000 2.295 405 V HA -0.303 3.819 4.120 0.003 0.000 0.246 405 V C 2.710 178.918 176.094 0.191 0.000 1.049 405 V CA 2.053 64.454 62.300 0.169 0.000 1.024 405 V CB -0.976 30.943 31.823 0.160 0.000 0.648 405 V HN 0.525 nan 8.190 nan 0.000 0.447 406 A N -0.760 122.157 122.820 0.162 0.000 1.908 406 A HA -0.272 4.050 4.320 0.003 0.000 0.218 406 A C 2.143 179.808 177.584 0.135 0.000 1.181 406 A CA 2.250 54.382 52.037 0.159 0.000 0.627 406 A CB -0.747 18.342 19.000 0.148 0.000 0.818 406 A HN 0.545 nan 8.150 nan 0.000 0.445 407 F N 0.248 120.191 119.950 -0.012 0.000 2.113 407 F HA -0.102 4.426 4.527 0.003 0.000 0.297 407 F C 2.242 177.957 175.800 -0.141 0.000 1.103 407 F CA 2.149 60.111 58.000 -0.064 0.000 1.248 407 F CB -0.086 38.876 39.000 -0.064 0.000 0.999 407 F HN 0.165 nan 8.300 nan 0.000 0.475 408 K N -0.126 120.196 120.400 -0.129 0.000 2.044 408 K HA -0.239 4.083 4.320 0.003 0.000 0.210 408 K C 1.243 177.451 176.600 -0.653 0.000 1.049 408 K CA 2.185 58.207 56.287 -0.441 0.000 0.927 408 K CB -0.628 31.542 32.500 -0.549 0.000 0.713 408 K HN 0.456 nan 8.250 nan 0.000 0.443 409 Y N 0.852 121.058 120.300 -0.157 0.000 2.532 409 Y HA 0.232 4.784 4.550 0.003 0.000 0.283 409 Y C -0.340 175.413 175.900 -0.245 0.000 1.181 409 Y CA -0.532 57.466 58.100 -0.170 0.000 1.256 409 Y CB 0.521 38.953 38.460 -0.047 0.000 1.112 409 Y HN -0.136 nan 8.280 nan 0.000 0.521 410 K N 1.488 121.723 120.400 -0.276 0.000 3.730 410 K HA -0.225 4.097 4.320 0.003 0.000 0.276 410 K C -0.074 176.505 176.600 -0.035 0.000 0.904 410 K CA 1.106 57.205 56.287 -0.314 0.000 0.741 410 K CB -1.421 30.580 32.500 -0.833 0.000 1.542 410 K HN 0.459 nan 8.250 nan 0.000 0.446 411 T N -2.015 112.587 114.554 0.079 0.000 2.787 411 T HA 0.472 4.824 4.350 0.003 0.000 0.297 411 T C -0.934 173.881 174.700 0.193 0.000 1.221 411 T CA -0.597 61.609 62.100 0.177 0.000 1.006 411 T CB 1.744 70.723 68.868 0.185 0.000 1.328 411 T HN -0.055 nan 8.240 nan 0.000 0.509 412 V N 2.629 122.677 119.914 0.224 0.000 2.455 412 V HA 0.650 4.772 4.120 0.003 0.000 0.273 412 V C 0.622 176.830 176.094 0.190 0.000 1.045 412 V CA -0.355 62.082 62.300 0.228 0.000 0.976 412 V CB 0.374 32.362 31.823 0.276 0.000 0.993 412 V HN 0.988 nan 8.190 nan 0.000 0.475 413 A N 5.523 128.452 122.820 0.182 0.000 2.304 413 A HA 0.819 5.141 4.320 0.003 0.000 0.323 413 A C -0.686 176.984 177.584 0.143 0.000 1.195 413 A CA -0.508 51.615 52.037 0.144 0.000 0.826 413 A CB 1.390 20.473 19.000 0.139 0.000 1.184 413 A HN 0.621 nan 8.150 nan 0.000 0.496 414 V N 1.452 121.423 119.914 0.095 0.000 2.495 414 V HA 0.445 4.567 4.120 0.003 0.000 0.298 414 V C -0.368 175.773 176.094 0.078 0.000 1.031 414 V CA -0.589 61.765 62.300 0.090 0.000 0.871 414 V CB 1.351 33.196 31.823 0.037 0.000 0.988 414 V HN 1.014 nan 8.190 nan 0.000 0.432 415 C N 5.676 125.057 119.300 0.136 0.000 2.321 415 C HA 0.687 5.149 4.460 0.003 0.000 0.323 415 C C 0.740 175.809 174.990 0.132 0.000 1.191 415 C CA -0.345 58.760 59.018 0.146 0.000 1.455 415 C CB -0.140 27.740 27.740 0.233 0.000 2.083 415 C HN 1.042 nan 8.230 nan 0.000 0.442 416 T N 3.197 117.792 114.554 0.068 0.000 2.889 416 T HA 0.802 5.153 4.350 0.003 0.000 0.291 416 T C 0.461 175.203 174.700 0.069 0.000 0.995 416 T CA 0.410 62.538 62.100 0.046 0.000 1.092 416 T CB 1.602 70.480 68.868 0.017 0.000 0.954 416 T HN 1.508 nan 8.240 nan 0.000 0.506 417 G N 1.549 110.382 108.800 0.055 0.000 2.393 417 G HA2 0.311 4.273 3.960 0.003 0.000 0.264 417 G HA3 0.311 4.273 3.960 0.003 0.000 0.264 417 G C 0.173 175.102 174.900 0.048 0.000 1.221 417 G CA 0.109 45.255 45.100 0.075 0.000 0.912 417 G HN 0.702 nan 8.290 nan 0.000 0.483 418 E N -0.587 119.667 120.200 0.089 0.000 2.033 418 E HA -0.026 4.326 4.350 0.003 0.000 0.199 418 E C 0.225 176.761 176.600 -0.107 0.000 1.011 418 E CA 1.196 57.618 56.400 0.037 0.000 0.815 418 E CB -0.217 29.587 29.700 0.173 0.000 0.755 418 E HN 0.280 nan 8.360 nan 0.000 0.451 419 F N 1.205 121.058 119.950 -0.163 0.000 2.404 419 F HA 0.277 4.806 4.527 0.003 0.000 0.339 419 F C 0.017 175.497 175.800 -0.533 0.000 1.105 419 F CA -1.094 56.674 58.000 -0.385 0.000 1.087 419 F CB 1.087 39.726 39.000 -0.602 0.000 1.143 419 F HN -0.115 nan 8.300 nan 0.000 0.491 420 D N 3.291 123.511 120.400 -0.298 0.000 2.198 420 D HA 0.276 4.918 4.640 0.003 0.000 0.245 420 D C -0.785 175.317 176.300 -0.330 0.000 1.079 420 D CA -0.003 53.860 54.000 -0.230 0.000 0.854 420 D CB 1.301 42.061 40.800 -0.067 0.000 1.148 420 D HN 0.193 nan 8.370 nan 0.000 0.456 421 F N 1.628 121.652 119.950 0.124 0.000 2.436 421 F HA 0.468 4.997 4.527 0.003 0.000 0.340 421 F C 0.276 176.146 175.800 0.116 0.000 1.113 421 F CA -1.014 57.058 58.000 0.120 0.000 1.022 421 F CB 1.250 40.310 39.000 0.101 0.000 1.128 421 F HN 0.042 nan 8.300 nan 0.000 0.466 422 I N 2.901 123.666 120.570 0.325 0.000 2.436 422 I HA 0.656 4.828 4.170 0.003 0.000 0.289 422 I C -0.440 175.902 176.117 0.375 0.000 1.010 422 I CA -0.432 61.048 61.300 0.301 0.000 1.098 422 I CB 1.822 39.962 38.000 0.233 0.000 1.266 422 I HN 0.652 nan 8.210 nan 0.000 0.434 423 A N 3.630 126.635 122.820 0.307 0.000 2.365 423 A HA 0.729 5.050 4.320 0.003 0.000 0.318 423 A C -1.287 176.381 177.584 0.142 0.000 1.091 423 A CA -0.499 51.658 52.037 0.202 0.000 0.763 423 A CB 1.264 20.346 19.000 0.136 0.000 1.248 423 A HN 0.603 nan 8.150 nan 0.000 0.442 424 D N 1.996 122.344 120.400 -0.087 0.000 2.460 424 D HA 0.451 5.093 4.640 0.003 0.000 0.232 424 D C 0.778 177.060 176.300 -0.030 0.000 1.079 424 D CA 0.206 54.111 54.000 -0.158 0.000 0.864 424 D CB 1.062 41.447 40.800 -0.691 0.000 1.048 424 D HN 0.532 nan 8.370 nan 0.000 0.523 425 G N 1.940 110.788 108.800 0.081 0.000 3.337 425 G HA2 -0.065 3.897 3.960 0.003 0.000 0.246 425 G HA3 -0.065 3.897 3.960 0.003 0.000 0.246 425 G C 1.308 176.276 174.900 0.114 0.000 1.131 425 G CA 0.441 45.620 45.100 0.133 0.000 0.773 425 G HN 0.523 nan 8.290 nan 0.000 0.544 426 T N -0.614 114.034 114.554 0.157 0.000 2.962 426 T HA -0.013 4.339 4.350 0.003 0.000 0.270 426 T C 1.571 176.446 174.700 0.292 0.000 1.088 426 T CA 0.469 62.740 62.100 0.286 0.000 1.127 426 T CB -0.369 68.703 68.868 0.339 0.000 0.883 426 T HN 0.606 nan 8.240 nan 0.000 0.493 427 I N 1.828 122.508 120.570 0.183 0.000 6.697 427 I HA -0.283 3.889 4.170 0.003 0.000 0.126 427 I C 0.317 176.532 176.117 0.163 0.000 1.764 427 I CA 0.907 62.311 61.300 0.173 0.000 2.245 427 I CB -2.329 35.802 38.000 0.219 0.000 3.404 427 I HN 0.536 nan 8.210 nan 0.000 0.228 428 E N -0.771 119.497 120.200 0.114 0.000 2.883 428 E HA -0.291 4.061 4.350 0.003 0.000 0.271 428 E C 1.143 177.776 176.600 0.055 0.000 1.049 428 E CA 0.814 57.250 56.400 0.060 0.000 0.817 428 E CB -1.646 28.075 29.700 0.035 0.000 1.407 428 E HN 1.242 nan 8.360 nan 0.000 0.434 429 G N 0.534 109.414 108.800 0.132 0.000 2.246 429 G HA2 -0.334 3.627 3.960 0.003 0.000 0.273 429 G HA3 -0.334 3.627 3.960 0.003 0.000 0.273 429 G C -0.039 174.859 174.900 -0.003 0.000 1.055 429 G CA 0.662 45.754 45.100 -0.013 0.000 0.851 429 G HN 0.069 nan 8.290 nan 0.000 0.500 430 K N -0.142 120.363 120.400 0.175 0.000 2.183 430 K HA 0.579 4.900 4.320 0.003 0.000 0.274 430 K C -0.001 176.783 176.600 0.307 0.000 1.009 430 K CA -0.542 55.825 56.287 0.133 0.000 0.888 430 K CB 1.354 33.916 32.500 0.104 0.000 1.078 430 K HN 0.608 nan 8.250 nan 0.000 0.459 431 Y N -1.616 118.770 120.300 0.143 0.000 2.581 431 Y HA 0.669 5.221 4.550 0.003 0.000 0.345 431 Y C -0.450 175.503 175.900 0.089 0.000 1.036 431 Y CA -1.088 57.105 58.100 0.154 0.000 1.042 431 Y CB 1.646 40.217 38.460 0.185 0.000 1.289 431 Y HN 0.539 nan 8.280 nan 0.000 0.471 432 S N 1.702 117.557 115.700 0.259 0.000 2.596 432 S HA 0.677 5.149 4.470 0.003 0.000 0.270 432 S C -1.652 173.051 174.600 0.171 0.000 1.155 432 S CA -1.171 57.121 58.200 0.154 0.000 0.827 432 S CB 1.169 64.415 63.200 0.077 0.000 1.130 432 S HN 0.881 nan 8.310 nan 0.000 0.467 433 L N 2.546 123.847 121.223 0.129 0.000 2.349 433 L HA 0.394 4.735 4.340 0.003 0.000 0.275 433 L C 1.166 178.087 176.870 0.084 0.000 1.115 433 L CA 0.112 55.016 54.840 0.106 0.000 0.820 433 L CB 0.836 42.955 42.059 0.099 0.000 1.135 433 L HN 1.175 nan 8.230 nan 0.000 0.445 434 S N -0.108 115.635 115.700 0.072 0.000 2.194 434 S HA -0.399 4.073 4.470 0.003 0.000 0.225 434 S C 1.729 176.363 174.600 0.057 0.000 1.176 434 S CA 1.801 60.036 58.200 0.059 0.000 1.694 434 S CB -1.343 61.898 63.200 0.068 0.000 2.249 434 S HN 0.824 nan 8.310 nan 0.000 0.601 435 K N 1.446 121.885 120.400 0.065 0.000 2.147 435 K HA 0.332 4.654 4.320 0.003 0.000 0.205 435 K C 3.081 179.717 176.600 0.061 0.000 1.049 435 K CA 2.208 58.531 56.287 0.060 0.000 0.936 435 K CB -1.933 30.604 32.500 0.061 0.000 0.722 435 K HN 1.857 nan 8.250 nan 0.000 0.446 436 G N -0.444 108.399 108.800 0.072 0.000 3.417 436 G HA2 -0.516 3.446 3.960 0.003 0.000 0.234 436 G HA3 -0.516 3.446 3.960 0.003 0.000 0.234 436 G C 1.719 176.681 174.900 0.103 0.000 1.797 436 G CA 2.675 47.832 45.100 0.095 0.000 1.928 436 G HN 1.329 nan 8.290 nan 0.000 0.804 437 T N -2.058 112.545 114.554 0.082 0.000 10.665 437 T HA -0.374 3.977 4.350 0.003 0.000 0.384 437 T C 1.453 176.203 174.700 0.083 0.000 1.689 437 T CA 2.733 64.875 62.100 0.071 0.000 2.678 437 T CB -2.055 66.850 68.868 0.062 0.000 2.663 437 T HN 2.215 nan 8.240 nan 0.000 0.987 438 N N 1.330 120.101 118.700 0.118 0.000 2.991 438 N HA 0.440 5.181 4.740 0.003 0.000 0.324 438 N C 1.353 176.919 175.510 0.093 0.000 1.208 438 N CA 1.060 54.196 53.050 0.143 0.000 1.190 438 N CB -0.929 37.712 38.487 0.257 0.000 1.443 438 N HN 0.844 nan 8.380 nan 0.000 0.542 439 G N -0.395 108.438 108.800 0.056 0.000 2.615 439 G HA2 -0.060 3.902 3.960 0.003 0.000 0.213 439 G HA3 -0.060 3.902 3.960 0.003 0.000 0.213 439 G C 0.734 175.636 174.900 0.003 0.000 1.135 439 G CA 0.817 45.932 45.100 0.025 0.000 0.772 439 G HN 0.563 nan 8.290 nan 0.000 0.542 440 T N 1.602 116.173 114.554 0.027 0.000 2.775 440 T HA 0.392 4.744 4.350 0.003 0.000 0.287 440 T C 0.842 175.469 174.700 -0.121 0.000 0.909 440 T CA 0.056 62.155 62.100 -0.003 0.000 1.081 440 T CB 0.749 69.662 68.868 0.075 0.000 0.891 440 T HN 0.344 nan 8.240 nan 0.000 0.544 441 S N 2.487 118.047 115.700 -0.233 0.000 2.681 441 S HA 0.316 4.788 4.470 0.003 0.000 0.270 441 S C 1.673 175.845 174.600 -0.713 0.000 1.209 441 S CA -0.921 57.000 58.200 -0.466 0.000 0.988 441 S CB 0.759 63.794 63.200 -0.275 0.000 1.006 441 S HN 0.244 nan 8.310 nan 0.000 0.558 442 V N 1.763 121.148 119.914 -0.881 0.000 2.363 442 V HA -0.194 3.928 4.120 0.003 0.000 0.254 442 V C 2.626 178.543 176.094 -0.295 0.000 1.074 442 V CA 2.410 64.345 62.300 -0.608 0.000 1.069 442 V CB -1.032 30.588 31.823 -0.338 0.000 0.659 442 V HN 0.851 nan 8.190 nan 0.000 0.455 443 E N 0.687 120.746 120.200 -0.235 0.000 2.208 443 E HA -0.154 4.197 4.350 0.003 0.000 0.193 443 E C 1.180 177.718 176.600 -0.103 0.000 0.988 443 E CA 1.423 57.741 56.400 -0.138 0.000 0.828 443 E CB -0.282 29.350 29.700 -0.113 0.000 0.763 443 E HN 0.947 nan 8.360 nan 0.000 0.478 444 D N 0.220 120.551 120.400 -0.115 0.000 2.535 444 D HA 0.110 4.752 4.640 0.003 0.000 0.229 444 D C 0.921 177.192 176.300 -0.048 0.000 1.238 444 D CA -0.372 53.588 54.000 -0.068 0.000 0.824 444 D CB -0.637 40.127 40.800 -0.060 0.000 1.045 444 D HN 0.181 nan 8.370 nan 0.000 0.500 445 I N -2.354 118.185 120.570 -0.050 0.000 2.823 445 I HA 0.444 4.616 4.170 0.003 0.000 0.290 445 I C -2.112 173.989 176.117 -0.025 0.000 1.091 445 I CA -2.234 59.052 61.300 -0.023 0.000 1.365 445 I CB 0.286 38.296 38.000 0.016 0.000 1.427 445 I HN -0.299 nan 8.210 nan 0.000 0.583 446 P HA 0.030 nan 4.420 nan 0.000 0.267 446 P C -0.893 176.404 177.300 -0.005 0.000 1.205 446 P CA -0.145 62.924 63.100 -0.051 0.000 0.765 446 P CB 0.624 32.194 31.700 -0.217 0.000 0.828 447 C N 4.953 124.325 119.300 0.120 0.000 2.516 447 C HA 0.551 5.013 4.460 0.003 0.000 0.338 447 C C -0.152 174.989 174.990 0.252 0.000 1.132 447 C CA -0.351 58.781 59.018 0.191 0.000 1.310 447 C CB 0.437 28.253 27.740 0.127 0.000 1.898 447 C HN 0.565 nan 8.230 nan 0.000 0.452 448 V N 3.696 123.794 119.914 0.308 0.000 3.177 448 V HA 1.054 5.176 4.120 0.003 0.000 0.319 448 V C 0.041 176.303 176.094 0.281 0.000 1.125 448 V CA -0.088 62.351 62.300 0.232 0.000 1.029 448 V CB 1.559 33.472 31.823 0.151 0.000 1.119 448 V HN 1.493 nan 8.190 nan 0.000 0.452 449 A N 1.042 123.991 122.820 0.215 0.000 2.469 449 A HA 0.910 5.231 4.320 0.003 0.000 0.299 449 A C -1.075 176.552 177.584 0.072 0.000 1.098 449 A CA -0.693 51.448 52.037 0.173 0.000 0.737 449 A CB 2.123 21.299 19.000 0.294 0.000 1.312 449 A HN 1.486 nan 8.150 nan 0.000 0.414 450 V N 1.026 120.931 119.914 -0.015 0.000 2.488 450 V HA 0.713 4.834 4.120 0.003 0.000 0.293 450 V C 0.050 176.064 176.094 -0.132 0.000 1.027 450 V CA 0.210 62.488 62.300 -0.037 0.000 0.862 450 V CB 1.055 32.861 31.823 -0.028 0.000 1.008 450 V HN 1.292 nan 8.190 nan 0.000 0.428 451 E N 2.272 122.372 120.200 -0.168 0.000 2.277 451 E HA 0.880 5.232 4.350 0.003 0.000 0.266 451 E C 0.252 176.712 176.600 -0.234 0.000 0.901 451 E CA -0.113 56.054 56.400 -0.389 0.000 0.782 451 E CB 2.329 31.669 29.700 -0.600 0.000 1.228 451 E HN 1.120 nan 8.360 nan 0.000 0.424 452 A N -0.192 122.477 122.820 -0.251 0.000 2.295 452 A HA 0.732 5.053 4.320 0.003 0.000 0.193 452 A C 1.196 178.698 177.584 -0.137 0.000 1.512 452 A CA 1.249 53.200 52.037 -0.144 0.000 1.103 452 A CB 0.203 19.145 19.000 -0.098 0.000 1.331 452 A HN 2.302 nan 8.150 nan 0.000 0.501 453 G N -0.038 108.648 108.800 -0.191 0.000 2.381 453 G HA2 0.307 4.269 3.960 0.003 0.000 0.672 453 G HA3 0.307 4.269 3.960 0.003 0.000 0.672 453 G C -2.865 171.967 174.900 -0.113 0.000 1.324 453 G CA -0.341 44.678 45.100 -0.134 0.000 0.975 453 G HN 0.341 nan 8.290 nan 0.000 0.593 466 C N 2.316 121.638 119.300 0.037 0.000 2.421 466 C HA 0.247 4.708 4.460 0.003 0.000 0.296 466 C C 2.937 177.888 174.990 -0.066 0.000 1.470 466 C CA 1.880 60.872 59.018 -0.044 0.000 1.779 466 C CB -1.515 26.226 27.740 0.001 0.000 1.715 466 C HN 0.387 nan 8.230 nan 0.000 0.564 467 S N 0.275 115.933 115.700 -0.069 0.000 2.387 467 S HA -0.097 4.375 4.470 0.003 0.000 0.226 467 S C 1.571 175.947 174.600 -0.374 0.000 1.026 467 S CA 1.153 59.246 58.200 -0.179 0.000 0.972 467 S CB -0.309 62.944 63.200 0.089 0.000 0.814 467 S HN 0.660 nan 8.310 nan 0.000 0.477 468 L N 2.262 123.028 121.223 -0.761 0.000 2.131 468 L HA 0.068 4.410 4.340 0.003 0.000 0.210 468 L C 2.132 178.779 176.870 -0.371 0.000 1.092 468 L CA 1.805 56.137 54.840 -0.847 0.000 0.759 468 L CB -1.279 40.252 42.059 -0.880 0.000 0.903 468 L HN 0.287 nan 8.230 nan 0.000 0.435 469 G N -1.270 107.362 108.800 -0.279 0.000 2.446 469 G HA2 -0.275 3.687 3.960 0.003 0.000 0.217 469 G HA3 -0.275 3.687 3.960 0.003 0.000 0.217 469 G C 1.510 176.315 174.900 -0.158 0.000 1.168 469 G CA 0.976 45.957 45.100 -0.199 0.000 0.771 469 G HN 0.516 nan 8.290 nan 0.000 0.551 470 S N 0.177 115.803 115.700 -0.124 0.000 2.406 470 S HA -0.061 4.410 4.470 0.003 0.000 0.228 470 S C 2.452 177.017 174.600 -0.057 0.000 1.020 470 S CA 1.473 59.639 58.200 -0.057 0.000 0.965 470 S CB -0.340 62.899 63.200 0.065 0.000 0.798 470 S HN 0.418 nan 8.310 nan 0.000 0.488 471 T N 3.196 117.702 114.554 -0.081 0.000 2.643 471 T HA 0.021 4.373 4.350 0.003 0.000 0.264 471 T C 1.769 176.446 174.700 -0.039 0.000 1.045 471 T CA 1.200 63.276 62.100 -0.040 0.000 1.155 471 T CB -0.508 68.350 68.868 -0.016 0.000 0.863 471 T HN 0.297 nan 8.240 nan 0.000 0.420 472 I N 1.500 122.029 120.570 -0.068 0.000 2.194 472 I HA -0.259 3.913 4.170 0.003 0.000 0.246 472 I C 2.899 178.996 176.117 -0.033 0.000 1.093 472 I CA 1.249 62.522 61.300 -0.045 0.000 1.355 472 I CB -0.531 37.432 38.000 -0.061 0.000 1.046 472 I HN 0.215 nan 8.210 nan 0.000 0.413 473 A N -0.264 122.521 122.820 -0.060 0.000 1.933 473 A HA -0.230 4.092 4.320 0.003 0.000 0.218 473 A C 2.409 179.979 177.584 -0.023 0.000 1.175 473 A CA 1.878 53.880 52.037 -0.060 0.000 0.628 473 A CB -1.086 17.839 19.000 -0.125 0.000 0.814 473 A HN 0.559 nan 8.150 nan 0.000 0.444 474 C N -0.975 118.317 119.300 -0.013 0.000 2.475 474 C HA -0.014 4.447 4.460 0.003 0.000 0.279 474 C C 2.862 177.859 174.990 0.012 0.000 1.322 474 C CA 1.007 60.029 59.018 0.007 0.000 1.734 474 C CB -0.878 26.869 27.740 0.012 0.000 2.005 474 C HN 0.571 nan 8.230 nan 0.000 0.495 475 M N 0.767 120.375 119.600 0.014 0.000 2.099 475 M HA -0.030 4.452 4.480 0.003 0.000 0.262 475 M C 2.002 178.320 176.300 0.031 0.000 1.067 475 M CA 1.735 57.048 55.300 0.023 0.000 1.124 475 M CB -1.302 31.315 32.600 0.028 0.000 1.353 475 M HN 0.334 nan 8.290 nan 0.000 0.410 476 I N -0.107 120.483 120.570 0.034 0.000 2.286 476 I HA -0.173 3.999 4.170 0.003 0.000 0.248 476 I C 2.563 178.719 176.117 0.065 0.000 1.115 476 I CA 1.287 62.618 61.300 0.051 0.000 1.392 476 I CB -1.110 36.921 38.000 0.053 0.000 1.065 476 I HN 0.334 nan 8.210 nan 0.000 0.418 477 G N 0.687 109.522 108.800 0.059 0.000 2.450 477 G HA2 -0.189 3.773 3.960 0.003 0.000 0.220 477 G HA3 -0.189 3.773 3.960 0.003 0.000 0.220 477 G C 1.662 176.626 174.900 0.106 0.000 1.130 477 G CA 0.859 46.014 45.100 0.091 0.000 0.760 477 G HN 0.515 nan 8.290 nan 0.000 0.557 478 G N -0.693 108.124 108.800 0.027 0.000 2.623 478 G HA2 0.081 4.043 3.960 0.003 0.000 0.214 478 G HA3 0.081 4.043 3.960 0.003 0.000 0.214 478 G C 0.842 175.727 174.900 -0.026 0.000 1.138 478 G CA -0.133 44.925 45.100 -0.070 0.000 0.794 478 G HN 0.297 nan 8.290 nan 0.000 0.535 479 Q N 1.209 121.046 119.800 0.061 0.000 2.330 479 Q HA 0.228 4.569 4.340 0.003 0.000 0.279 479 Q C -2.163 173.918 176.000 0.136 0.000 1.024 479 Q CA -1.320 54.529 55.803 0.076 0.000 0.900 479 Q CB 1.110 29.888 28.738 0.068 0.000 1.221 479 Q HN 0.204 nan 8.270 nan 0.000 0.396 480 P HA 0.160 nan 4.420 nan 0.000 0.279 480 P C 0.556 177.894 177.300 0.063 0.000 1.276 480 P CA -0.465 62.710 63.100 0.124 0.000 0.801 480 P CB 0.645 32.399 31.700 0.090 0.000 1.127 481 S N -0.370 115.353 115.700 0.038 0.000 2.423 481 S HA -0.205 4.267 4.470 0.003 0.000 0.238 481 S C 0.962 175.565 174.600 0.006 0.000 1.028 481 S CA 1.718 59.922 58.200 0.007 0.000 1.000 481 S CB -0.735 62.462 63.200 -0.005 0.000 0.797 481 S HN 0.467 nan 8.310 nan 0.000 0.487 482 E N 0.561 120.773 120.200 0.019 0.000 2.479 482 E HA 0.287 4.639 4.350 0.003 0.000 0.193 482 E C 1.129 177.748 176.600 0.031 0.000 1.049 482 E CA 0.264 56.675 56.400 0.020 0.000 0.870 482 E CB -0.230 29.482 29.700 0.021 0.000 0.944 482 E HN 0.450 nan 8.360 nan 0.000 0.492 483 G N 1.056 109.878 108.800 0.036 0.000 2.479 483 G HA2 0.088 4.050 3.960 0.003 0.000 0.275 483 G HA3 0.088 4.050 3.960 0.003 0.000 0.275 483 G C -0.379 174.555 174.900 0.055 0.000 1.421 483 G CA -0.394 44.737 45.100 0.052 0.000 1.059 483 G HN 0.253 nan 8.290 nan 0.000 0.535 484 N N -1.936 116.808 118.700 0.074 0.000 2.542 484 N HA 0.208 4.950 4.740 0.003 0.000 0.288 484 N C 0.610 176.163 175.510 0.072 0.000 1.115 484 N CA -0.644 52.444 53.050 0.063 0.000 0.924 484 N CB 1.594 40.124 38.487 0.073 0.000 1.526 484 N HN 0.290 nan 8.380 nan 0.000 0.515 485 L N 4.068 125.328 121.223 0.061 0.000 2.013 485 L HA 0.036 4.378 4.340 0.003 0.000 0.212 485 L C 1.551 178.511 176.870 0.149 0.000 1.073 485 L CA 1.922 56.818 54.840 0.093 0.000 0.753 485 L CB -0.837 41.274 42.059 0.087 0.000 0.890 485 L HN 0.758 nan 8.230 nan 0.000 0.432 486 F N -0.195 119.739 119.950 -0.026 0.000 2.075 486 F HA -0.244 4.285 4.527 0.003 0.000 0.297 486 F C 2.643 178.455 175.800 0.020 0.000 1.113 486 F CA 2.033 60.016 58.000 -0.028 0.000 1.218 486 F CB -0.694 38.244 39.000 -0.103 0.000 0.984 486 F HN 0.282 nan 8.300 nan 0.000 0.472 487 H N -0.059 118.990 119.070 -0.036 0.000 2.387 487 H HA -0.057 4.501 4.556 0.003 0.000 0.299 487 H C 2.362 177.618 175.328 -0.119 0.000 1.099 487 H CA 1.265 57.224 56.048 -0.149 0.000 1.315 487 H CB -1.077 28.667 29.762 -0.031 0.000 1.380 487 H HN 0.371 nan 8.280 nan 0.000 0.513 488 A N 0.522 123.388 122.820 0.078 0.000 1.902 488 A HA -0.110 4.211 4.320 0.003 0.000 0.217 488 A C 2.854 180.447 177.584 0.014 0.000 1.181 488 A CA 1.656 53.723 52.037 0.049 0.000 0.623 488 A CB -0.825 18.210 19.000 0.059 0.000 0.818 488 A HN 0.224 nan 8.150 nan 0.000 0.443 489 V N -0.252 119.659 119.914 -0.004 0.000 2.295 489 V HA -0.243 3.879 4.120 0.003 0.000 0.246 489 V C 2.582 178.642 176.094 -0.058 0.000 1.049 489 V CA 2.028 64.320 62.300 -0.013 0.000 1.024 489 V CB -0.927 30.914 31.823 0.030 0.000 0.648 489 V HN 0.372 nan 8.190 nan 0.000 0.447 490 V N 0.449 120.265 119.914 -0.163 0.000 2.287 490 V HA -0.294 3.828 4.120 0.003 0.000 0.248 490 V C 2.770 178.842 176.094 -0.036 0.000 1.053 490 V CA 2.066 64.274 62.300 -0.153 0.000 1.027 490 V CB -1.357 30.292 31.823 -0.291 0.000 0.646 490 V HN 0.560 nan 8.190 nan 0.000 0.447 491 A N 0.719 123.533 122.820 -0.011 0.000 1.884 491 A HA -0.222 4.100 4.320 0.003 0.000 0.219 491 A C 2.452 180.095 177.584 0.098 0.000 1.197 491 A CA 2.440 54.515 52.037 0.064 0.000 0.637 491 A CB -1.456 17.578 19.000 0.057 0.000 0.827 491 A HN 0.558 nan 8.150 nan 0.000 0.450 492 G N -0.860 107.971 108.800 0.052 0.000 2.446 492 G HA2 -0.130 3.832 3.960 0.003 0.000 0.217 492 G HA3 -0.130 3.832 3.960 0.003 0.000 0.217 492 G C 1.518 176.450 174.900 0.053 0.000 1.168 492 G CA 1.318 46.444 45.100 0.044 0.000 0.771 492 G HN 0.375 nan 8.290 nan 0.000 0.551 493 V N 1.242 121.178 119.914 0.035 0.000 2.343 493 V HA -0.187 3.935 4.120 0.003 0.000 0.247 493 V C 2.968 179.111 176.094 0.082 0.000 1.051 493 V CA 1.736 64.066 62.300 0.050 0.000 1.036 493 V CB -0.364 31.471 31.823 0.020 0.000 0.654 493 V HN 0.301 nan 8.190 nan 0.000 0.451 494 M N -0.894 118.759 119.600 0.088 0.000 2.059 494 M HA -0.185 4.297 4.480 0.003 0.000 0.259 494 M C 2.316 178.654 176.300 0.063 0.000 1.072 494 M CA 1.901 57.281 55.300 0.134 0.000 1.117 494 M CB -1.059 31.688 32.600 0.246 0.000 1.320 494 M HN 0.299 nan 8.290 nan 0.000 0.408 495 L N -0.810 120.435 121.223 0.037 0.000 1.997 495 L HA -0.325 4.017 4.340 0.003 0.000 0.216 495 L C 2.667 179.394 176.870 -0.239 0.000 1.074 495 L CA 2.098 56.757 54.840 -0.302 0.000 0.763 495 L CB -0.696 41.290 42.059 -0.122 0.000 0.890 495 L HN 0.216 nan 8.230 nan 0.000 0.434 496 Y N 0.752 120.953 120.300 -0.165 0.000 2.097 496 Y HA -0.372 4.180 4.550 0.003 0.000 0.282 496 Y C 2.698 178.527 175.900 -0.118 0.000 1.152 496 Y CA 2.400 60.423 58.100 -0.128 0.000 1.136 496 Y CB -0.228 38.189 38.460 -0.072 0.000 0.975 496 Y HN 0.069 nan 8.280 nan 0.000 0.498 497 K N 0.273 120.670 120.400 -0.005 0.000 2.103 497 K HA -0.168 4.154 4.320 0.003 0.000 0.207 497 K C 2.194 178.697 176.600 -0.161 0.000 1.048 497 K CA 1.390 57.636 56.287 -0.068 0.000 0.930 497 K CB -0.752 31.748 32.500 -0.001 0.000 0.716 497 K HN 0.425 nan 8.250 nan 0.000 0.444 498 A N 0.446 123.141 122.820 -0.209 0.000 1.858 498 A HA -0.119 4.202 4.320 0.003 0.000 0.216 498 A C 2.363 179.747 177.584 -0.334 0.000 1.190 498 A CA 2.190 54.055 52.037 -0.287 0.000 0.617 498 A CB -1.225 17.452 19.000 -0.539 0.000 0.827 498 A HN 0.380 nan 8.150 nan 0.000 0.443 499 A N -0.583 121.988 122.820 -0.414 0.000 1.978 499 A HA 0.069 4.391 4.320 0.003 0.000 0.220 499 A C 2.365 179.741 177.584 -0.348 0.000 1.170 499 A CA 2.061 53.871 52.037 -0.379 0.000 0.636 499 A CB -1.377 17.388 19.000 -0.391 0.000 0.810 499 A HN 0.767 nan 8.150 nan 0.000 0.448 500 G N -0.652 107.938 108.800 -0.350 0.000 2.433 500 G HA2 -0.103 3.859 3.960 0.003 0.000 0.216 500 G HA3 -0.103 3.859 3.960 0.003 0.000 0.216 500 G C 1.808 176.669 174.900 -0.064 0.000 1.186 500 G CA 2.316 47.296 45.100 -0.200 0.000 0.779 500 G HN 0.804 nan 8.290 nan 0.000 0.543 501 K N 0.983 121.332 120.400 -0.084 0.000 2.009 501 K HA 0.037 4.358 4.320 0.003 0.000 0.210 501 K C 2.400 178.970 176.600 -0.050 0.000 1.049 501 K CA 1.512 57.772 56.287 -0.044 0.000 0.929 501 K CB -0.881 31.587 32.500 -0.053 0.000 0.714 501 K HN 0.417 nan 8.250 nan 0.000 0.440 502 I N 0.638 121.148 120.570 -0.100 0.000 2.151 502 I HA -0.301 3.870 4.170 0.003 0.000 0.243 502 I C 3.015 179.070 176.117 -0.103 0.000 1.080 502 I CA 1.463 62.703 61.300 -0.100 0.000 1.339 502 I CB -0.440 37.479 38.000 -0.136 0.000 1.039 502 I HN 0.464 nan 8.210 nan 0.000 0.409 503 A N 0.825 123.541 122.820 -0.172 0.000 1.873 503 A HA -0.214 4.107 4.320 0.003 0.000 0.215 503 A C 2.499 180.060 177.584 -0.037 0.000 1.186 503 A CA 2.052 53.938 52.037 -0.252 0.000 0.616 503 A CB -0.923 17.675 19.000 -0.670 0.000 0.823 503 A HN 0.531 nan 8.150 nan 0.000 0.442 504 S N 0.040 115.842 115.700 0.170 0.000 2.419 504 S HA -0.233 4.239 4.470 0.003 0.000 0.235 504 S C 1.566 176.233 174.600 0.111 0.000 1.019 504 S CA 1.718 60.087 58.200 0.280 0.000 0.982 504 S CB -0.428 62.901 63.200 0.216 0.000 0.789 504 S HN 0.679 nan 8.310 nan 0.000 0.490 505 E N 1.215 121.442 120.200 0.045 0.000 2.086 505 E HA 0.059 4.411 4.350 0.003 0.000 0.190 505 E C 1.801 178.407 176.600 0.011 0.000 0.975 505 E CA 0.813 57.224 56.400 0.019 0.000 0.813 505 E CB -0.009 29.691 29.700 -0.000 0.000 0.768 505 E HN 0.584 nan 8.360 nan 0.000 0.457 506 K N 0.454 120.851 120.400 -0.005 0.000 2.505 506 K HA 0.075 4.396 4.320 0.003 0.000 0.192 506 K C 0.391 176.988 176.600 -0.005 0.000 1.025 506 K CA -0.041 56.238 56.287 -0.014 0.000 1.086 506 K CB -0.046 32.432 32.500 -0.037 0.000 0.840 506 K HN 0.206 nan 8.250 nan 0.000 0.514 507 C N -1.101 118.214 119.300 0.024 0.000 2.505 507 C HA 0.454 4.916 4.460 0.003 0.000 0.358 507 C C 0.651 175.665 174.990 0.040 0.000 1.226 507 C CA -1.036 58.007 59.018 0.040 0.000 1.900 507 C CB 1.077 28.881 27.740 0.107 0.000 2.306 507 C HN 0.252 nan 8.230 nan 0.000 0.512 508 N N 0.407 119.127 118.700 0.033 0.000 2.177 508 N HA 0.425 5.167 4.740 0.003 0.000 0.218 508 N C 0.434 175.955 175.510 0.018 0.000 1.182 508 N CA 0.856 53.917 53.050 0.019 0.000 0.882 508 N CB 1.288 39.779 38.487 0.007 0.000 1.052 508 N HN 1.191 nan 8.380 nan 0.000 0.519 509 G N -0.267 108.554 108.800 0.035 0.000 2.356 509 G HA2 -0.036 3.925 3.960 0.003 0.000 0.288 509 G HA3 -0.036 3.925 3.960 0.003 0.000 0.288 509 G C 0.143 175.068 174.900 0.042 0.000 1.302 509 G CA -0.287 44.824 45.100 0.018 0.000 0.887 509 G HN -0.061 nan 8.290 nan 0.000 0.521 510 S N -0.243 115.457 115.700 -0.000 0.000 2.374 510 S HA -0.089 4.383 4.470 0.003 0.000 0.227 510 S C 2.553 177.179 174.600 0.043 0.000 1.037 510 S CA 2.540 60.739 58.200 -0.002 0.000 1.024 510 S CB -0.770 62.402 63.200 -0.047 0.000 0.861 510 S HN 1.488 nan 8.310 nan 0.000 0.456 511 G N 2.138 110.943 108.800 0.009 0.000 2.511 511 G HA2 -0.248 3.714 3.960 0.003 0.000 0.216 511 G HA3 -0.248 3.714 3.960 0.003 0.000 0.216 511 G C 1.694 176.596 174.900 0.004 0.000 1.218 511 G CA 1.520 46.613 45.100 -0.012 0.000 0.788 511 G HN 0.674 nan 8.290 nan 0.000 0.560 512 S N 0.248 115.960 115.700 0.020 0.000 2.423 512 S HA -0.063 4.408 4.470 0.003 0.000 0.231 512 S C 2.064 176.678 174.600 0.022 0.000 1.014 512 S CA 1.208 59.413 58.200 0.008 0.000 0.965 512 S CB -0.481 62.722 63.200 0.006 0.000 0.785 512 S HN 0.353 nan 8.310 nan 0.000 0.495 513 F N 2.321 122.239 119.950 -0.053 0.000 2.126 513 F HA -0.147 4.382 4.527 0.003 0.000 0.299 513 F C 2.677 178.454 175.800 -0.039 0.000 1.096 513 F CA 1.977 59.949 58.000 -0.047 0.000 1.255 513 F CB -0.498 38.474 39.000 -0.047 0.000 0.997 513 F HN 0.232 nan 8.300 nan 0.000 0.479 514 Q N -0.260 119.578 119.800 0.064 0.000 2.050 514 Q HA -0.203 4.138 4.340 0.003 0.000 0.202 514 Q C 2.424 178.387 176.000 -0.062 0.000 0.980 514 Q CA 2.269 58.039 55.803 -0.056 0.000 0.840 514 Q CB -0.420 28.164 28.738 -0.255 0.000 0.898 514 Q HN 0.472 nan 8.270 nan 0.000 0.424 515 V N -0.038 119.834 119.914 -0.070 0.000 2.453 515 V HA -0.147 3.974 4.120 0.003 0.000 0.247 515 V C 1.726 177.770 176.094 -0.084 0.000 1.048 515 V CA 1.711 63.986 62.300 -0.042 0.000 1.049 515 V CB -0.270 31.529 31.823 -0.041 0.000 0.672 515 V HN 0.320 nan 8.190 nan 0.000 0.457 516 E N 0.248 120.360 120.200 -0.147 0.000 2.204 516 E HA -0.148 4.203 4.350 0.003 0.000 0.194 516 E C 2.065 178.514 176.600 -0.253 0.000 0.989 516 E CA 1.579 57.869 56.400 -0.182 0.000 0.824 516 E CB -0.289 29.298 29.700 -0.190 0.000 0.756 516 E HN 0.701 nan 8.360 nan 0.000 0.477 517 L N 0.338 121.344 121.223 -0.363 0.000 2.027 517 L HA -0.136 4.205 4.340 0.003 0.000 0.206 517 L C 2.333 179.107 176.870 -0.160 0.000 1.074 517 L CA 0.913 55.535 54.840 -0.364 0.000 0.745 517 L CB -0.167 41.634 42.059 -0.430 0.000 0.898 517 L HN 0.064 nan 8.230 nan 0.000 0.433 518 I N 0.139 120.685 120.570 -0.041 0.000 2.151 518 I HA -0.362 3.809 4.170 0.003 0.000 0.243 518 I C 2.101 178.215 176.117 -0.005 0.000 1.080 518 I CA 1.500 62.803 61.300 0.005 0.000 1.339 518 I CB -0.470 37.570 38.000 0.066 0.000 1.039 518 I HN 0.334 nan 8.210 nan 0.000 0.409 519 D N 0.856 121.237 120.400 -0.032 0.000 2.104 519 D HA -0.178 4.463 4.640 0.003 0.000 0.194 519 D C 2.269 178.578 176.300 0.014 0.000 0.994 519 D CA 1.723 55.720 54.000 -0.006 0.000 0.830 519 D CB -0.259 40.516 40.800 -0.041 0.000 0.959 519 D HN 0.363 nan 8.370 nan 0.000 0.452 520 A N 0.568 123.343 122.820 -0.074 0.000 1.908 520 A HA -0.147 4.175 4.320 0.003 0.000 0.218 520 A C 2.441 179.949 177.584 -0.126 0.000 1.181 520 A CA 0.987 52.954 52.037 -0.117 0.000 0.627 520 A CB -0.833 18.049 19.000 -0.196 0.000 0.818 520 A HN 0.242 nan 8.150 nan 0.000 0.445 521 L N -2.210 118.946 121.223 -0.112 0.000 2.079 521 L HA -0.219 4.123 4.340 0.003 0.000 0.210 521 L C 2.587 179.437 176.870 -0.033 0.000 1.081 521 L CA 1.924 56.704 54.840 -0.101 0.000 0.752 521 L CB -0.527 41.498 42.059 -0.058 0.000 0.896 521 L HN 0.643 nan 8.230 nan 0.000 0.433 522 Y N 0.633 120.885 120.300 -0.079 0.000 2.133 522 Y HA -0.206 4.345 4.550 0.003 0.000 0.287 522 Y C 2.792 178.670 175.900 -0.037 0.000 1.134 522 Y CA 1.433 59.504 58.100 -0.047 0.000 1.133 522 Y CB -0.094 38.343 38.460 -0.038 0.000 0.987 522 Y HN -0.055 nan 8.280 nan 0.000 0.502 523 R N -0.535 119.987 120.500 0.038 0.000 2.070 523 R HA -0.174 4.168 4.340 0.003 0.000 0.233 523 R C 2.081 178.330 176.300 -0.085 0.000 1.137 523 R CA 1.546 57.626 56.100 -0.033 0.000 0.945 523 R CB -0.755 29.567 30.300 0.038 0.000 0.845 523 R HN 0.290 nan 8.270 nan 0.000 0.430 524 L N 0.732 121.901 121.223 -0.089 0.000 2.043 524 L HA -0.207 4.135 4.340 0.003 0.000 0.212 524 L C 2.551 179.448 176.870 0.045 0.000 1.075 524 L CA 2.288 57.090 54.840 -0.063 0.000 0.752 524 L CB -1.021 40.845 42.059 -0.321 0.000 0.891 524 L HN 0.412 nan 8.230 nan 0.000 0.432 525 T N -5.423 109.099 114.554 -0.052 0.000 3.054 525 T HA -0.050 4.301 4.350 0.003 0.000 0.259 525 T C 1.997 176.643 174.700 -0.090 0.000 1.092 525 T CA 0.127 62.215 62.100 -0.020 0.000 1.121 525 T CB -0.064 68.772 68.868 -0.053 0.000 0.912 525 T HN -0.018 nan 8.240 nan 0.000 0.489 526 R N 2.474 122.850 120.500 -0.207 0.000 2.235 526 R HA 0.146 4.488 4.340 0.003 0.000 0.213 526 R C 0.592 176.837 176.300 -0.092 0.000 1.059 526 R CA 0.561 56.532 56.100 -0.215 0.000 0.997 526 R CB -0.271 29.803 30.300 -0.378 0.000 0.884 526 R HN 0.849 nan 8.270 nan 0.000 0.462 527 E N -0.255 119.923 120.200 -0.036 0.000 2.255 527 E HA 0.260 4.611 4.350 0.003 0.000 0.245 527 E C -1.102 175.529 176.600 0.053 0.000 0.909 527 E CA -0.665 55.739 56.400 0.007 0.000 0.747 527 E CB 0.510 30.222 29.700 0.020 0.000 1.215 527 E HN -0.202 nan 8.360 nan 0.000 0.424 528 N N 2.595 121.306 118.700 0.019 0.000 2.454 528 N HA 0.024 4.766 4.740 0.003 0.000 0.285 528 N C -0.686 174.782 175.510 -0.069 0.000 1.233 528 N CA 0.309 53.361 53.050 0.004 0.000 1.036 528 N CB 0.679 39.146 38.487 -0.034 0.000 1.423 528 N HN 0.631 nan 8.380 nan 0.000 0.495 529 T N -1.457 113.046 114.554 -0.084 0.000 3.732 529 T HA 0.313 4.665 4.350 0.003 0.000 0.234 529 T C -2.141 172.279 174.700 -0.466 0.000 1.146 529 T CA -1.519 60.471 62.100 -0.182 0.000 1.454 529 T CB 1.189 70.021 68.868 -0.060 0.000 0.910 529 T HN 0.002 nan 8.240 nan 0.000 0.640 530 P HA -0.005 nan 4.420 nan 0.000 0.220 530 P C 2.101 178.954 177.300 -0.745 0.000 1.144 530 P CA 1.046 63.236 63.100 -1.517 0.000 0.800 530 P CB -0.170 30.816 31.700 -1.189 0.000 0.772 531 V N -0.791 118.877 119.914 -0.411 0.000 2.453 531 V HA -0.327 3.795 4.120 0.003 0.000 0.252 531 V C 2.350 178.363 176.094 -0.135 0.000 1.068 531 V CA 2.997 65.168 62.300 -0.216 0.000 1.070 531 V CB -1.865 29.870 31.823 -0.147 0.000 0.664 531 V HN 0.127 nan 8.190 nan 0.000 0.461 532 T N -0.842 113.638 114.554 -0.123 0.000 2.821 532 T HA -0.057 4.295 4.350 0.003 0.000 0.267 532 T C 0.532 175.332 174.700 0.166 0.000 1.046 532 T CA 0.707 62.827 62.100 0.033 0.000 1.139 532 T CB -0.314 68.621 68.868 0.111 0.000 0.871 532 T HN 0.712 nan 8.240 nan 0.000 0.454 533 W N 1.194 122.474 121.300 -0.033 0.000 2.223 533 W HA 0.506 5.168 4.660 0.003 0.000 0.334 533 W C 1.547 178.045 176.519 -0.036 0.000 1.334 533 W CA -1.538 55.785 57.345 -0.037 0.000 1.246 533 W CB -0.531 28.905 29.460 -0.040 0.000 1.184 533 W HN 0.164 nan 8.180 nan 0.000 0.563 534 A N 4.928 127.857 122.820 0.182 0.000 1.883 534 A HA -0.109 4.213 4.320 0.003 0.000 0.217 534 A C -0.833 176.789 177.584 0.063 0.000 1.186 534 A CA 0.961 53.046 52.037 0.080 0.000 0.624 534 A CB -2.336 16.678 19.000 0.023 0.000 0.822 534 A HN 0.475 nan 8.150 nan 0.000 0.444 535 P HA 0.371 nan 4.420 nan 0.000 0.267 535 P C -0.434 176.890 177.300 0.040 0.000 1.205 535 P CA 0.302 63.424 63.100 0.035 0.000 0.765 535 P CB 0.495 32.224 31.700 0.048 0.000 0.828 536 K N 2.973 123.378 120.400 0.008 0.000 2.218 536 K HA 0.348 4.669 4.320 0.003 0.000 0.276 536 K C -0.571 176.042 176.600 0.021 0.000 1.022 536 K CA -0.617 55.680 56.287 0.017 0.000 0.946 536 K CB 0.490 33.000 32.500 0.017 0.000 1.000 536 K HN 0.583 nan 8.250 nan 0.000 0.468 537 L N 2.618 123.856 121.223 0.026 0.000 2.318 537 L HA 0.512 4.854 4.340 0.003 0.000 0.277 537 L C 0.322 177.209 176.870 0.029 0.000 1.008 537 L CA 0.082 54.934 54.840 0.021 0.000 0.846 537 L CB 1.511 43.570 42.059 -0.001 0.000 1.220 537 L HN 0.963 nan 8.230 nan 0.000 0.423 538 T N 0.398 114.988 114.554 0.061 0.000 2.919 538 T HA 0.539 4.891 4.350 0.003 0.000 0.282 538 T C 0.109 174.844 174.700 0.060 0.000 1.020 538 T CA -0.670 61.486 62.100 0.093 0.000 0.994 538 T CB 0.895 69.856 68.868 0.156 0.000 1.180 538 T HN 0.499 nan 8.240 nan 0.000 0.566 539 H N 0.103 119.250 119.070 0.129 0.000 2.505 539 H HA 0.578 5.136 4.556 0.003 0.000 0.355 539 H C 0.936 176.351 175.328 0.144 0.000 1.179 539 H CA 0.129 56.258 56.048 0.136 0.000 1.343 539 H CB 1.293 31.117 29.762 0.104 0.000 1.501 539 H HN 1.087 nan 8.280 nan 0.000 0.569 540 T N 0.000 114.719 114.554 0.275 0.000 3.816 540 T HA 0.000 4.352 4.350 0.003 0.000 0.228 540 T CA 0.000 62.220 62.100 0.200 0.000 1.349 540 T CB 0.000 68.985 68.868 0.195 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658