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_D DATA FIRST_RESID 2 DATA SEQUENCE KFSKEQFDYS LYLVTDSGMI PEGKTLYGQV EAGLQNGVTL VQIREKDADT DATA SEQUENCE KFFIEEALQI KELCHAHNVP LIINDRIDVA MAIGADGIHV GQDDMPIPMI DATA SEQUENCE RKLVGPDMVI GWSVGFPEEV DELSKMGPDM VDYIGVGTLF PTLTKKNPXX DATA SEQUENCE XXXGTAGAIR 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 SLSKGTNXTS VEDIPCVAVE DATA SEQUENCE XXXXXXXXXX XXXXXSLGST 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 0.000 176.432 176.600 -0.280 0.000 0.988 2 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 2 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 3 F N 1.331 121.255 119.950 -0.042 0.000 2.408 3 F HA 0.495 5.023 4.527 0.001 0.000 0.325 3 F C 1.039 176.925 175.800 0.143 0.000 1.082 3 F CA -0.356 57.635 58.000 -0.016 0.000 1.032 3 F CB 1.814 40.703 39.000 -0.186 0.000 1.259 3 F HN 0.486 nan 8.300 nan 0.000 0.503 4 S N -0.049 115.870 115.700 0.366 0.000 2.600 4 S HA 0.386 4.856 4.470 0.001 0.000 0.300 4 S C 0.646 175.475 174.600 0.381 0.000 1.087 4 S CA -0.973 57.410 58.200 0.305 0.000 0.965 4 S CB 1.972 65.272 63.200 0.167 0.000 1.089 4 S HN 0.714 nan 8.310 nan 0.000 0.496 5 K N 0.681 121.209 120.400 0.213 0.000 2.128 5 K HA -0.283 4.037 4.320 0.001 0.000 0.220 5 K C 1.251 177.993 176.600 0.237 0.000 1.049 5 K CA 2.635 58.997 56.287 0.124 0.000 0.948 5 K CB -0.391 32.166 32.500 0.094 0.000 0.742 5 K HN 0.756 nan 8.250 nan 0.000 0.465 6 E N -0.107 120.223 120.200 0.216 0.000 2.481 6 E HA -0.052 4.298 4.350 0.001 0.000 0.195 6 E C 1.364 178.077 176.600 0.187 0.000 1.047 6 E CA 0.435 56.949 56.400 0.189 0.000 0.867 6 E CB 0.251 30.035 29.700 0.141 0.000 0.858 6 E HN 0.344 nan 8.360 nan 0.000 0.513 7 Q N -0.546 119.397 119.800 0.239 0.000 2.425 7 Q HA 0.102 4.442 4.340 0.001 0.000 0.204 7 Q C -0.378 175.661 176.000 0.065 0.000 0.933 7 Q CA -0.101 55.805 55.803 0.172 0.000 0.939 7 Q CB 0.255 29.127 28.738 0.223 0.000 1.044 7 Q HN 0.214 nan 8.270 nan 0.000 0.513 8 F N 1.826 121.704 119.950 -0.120 0.000 2.472 8 F HA 0.030 4.557 4.527 0.001 0.000 0.364 8 F C 0.447 175.973 175.800 -0.457 0.000 1.090 8 F CA -0.528 57.230 58.000 -0.404 0.000 1.188 8 F CB 0.530 39.196 39.000 -0.556 0.000 1.105 8 F HN -0.137 nan 8.300 nan 0.000 0.536 9 D N 3.874 124.044 120.400 -0.384 0.000 2.454 9 D HA 0.110 4.751 4.640 0.001 0.000 0.225 9 D C -0.016 176.091 176.300 -0.321 0.000 1.081 9 D CA -0.323 53.529 54.000 -0.247 0.000 0.864 9 D CB 0.197 40.903 40.800 -0.156 0.000 1.040 9 D HN 0.412 nan 8.370 nan 0.000 0.517 10 Y N 1.952 122.211 120.300 -0.068 0.000 2.529 10 Y HA 0.000 4.551 4.550 0.001 0.000 0.290 10 Y C 2.345 178.230 175.900 -0.025 0.000 1.177 10 Y CA -0.170 57.873 58.100 -0.097 0.000 1.305 10 Y CB 0.035 38.453 38.460 -0.071 0.000 1.047 10 Y HN 0.295 nan 8.280 nan 0.000 0.522 11 S N 0.682 116.431 115.700 0.082 0.000 2.452 11 S HA -0.237 4.233 4.470 0.001 0.000 0.253 11 S C 0.566 175.212 174.600 0.076 0.000 1.061 11 S CA 1.349 59.592 58.200 0.070 0.000 1.273 11 S CB -0.576 62.641 63.200 0.029 0.000 1.191 11 S HN 0.276 nan 8.310 nan 0.000 0.430 12 L N 1.192 122.443 121.223 0.048 0.000 2.318 12 L HA 0.465 4.806 4.340 0.001 0.000 0.277 12 L C -1.466 175.462 176.870 0.097 0.000 1.008 12 L CA -0.624 54.250 54.840 0.057 0.000 0.846 12 L CB 0.908 42.978 42.059 0.019 0.000 1.220 12 L HN 0.313 nan 8.230 nan 0.000 0.423 13 Y N 6.116 126.401 120.300 -0.025 0.000 2.417 13 Y HA 0.489 5.040 4.550 0.001 0.000 0.336 13 Y C -1.218 174.659 175.900 -0.039 0.000 0.961 13 Y CA -1.643 56.441 58.100 -0.027 0.000 1.215 13 Y CB 1.442 39.908 38.460 0.011 0.000 1.120 13 Y HN 0.620 nan 8.280 nan 0.000 0.499 14 L N 7.489 128.883 121.223 0.285 0.000 2.260 14 L HA 0.525 4.865 4.340 0.001 0.000 0.289 14 L C -1.243 175.678 176.870 0.084 0.000 1.057 14 L CA -0.231 54.667 54.840 0.096 0.000 0.811 14 L CB 0.781 42.860 42.059 0.033 0.000 1.184 14 L HN 0.372 nan 8.230 nan 0.000 0.429 15 V N 4.743 124.623 119.914 -0.056 0.000 2.347 15 V HA 0.408 4.529 4.120 0.001 0.000 0.280 15 V C 0.617 176.680 176.094 -0.051 0.000 1.021 15 V CA -0.294 61.957 62.300 -0.081 0.000 0.847 15 V CB 1.421 33.118 31.823 -0.210 0.000 0.990 15 V HN 0.922 nan 8.190 nan 0.000 0.444 16 T N 1.166 115.707 114.554 -0.021 0.000 2.828 16 T HA 0.483 4.834 4.350 0.001 0.000 0.290 16 T C -0.545 174.136 174.700 -0.032 0.000 1.019 16 T CA -0.431 61.655 62.100 -0.024 0.000 1.031 16 T CB 1.508 70.367 68.868 -0.016 0.000 1.001 16 T HN 0.690 nan 8.240 nan 0.000 0.531 17 D N -0.278 120.105 120.400 -0.028 0.000 2.613 17 D HA 0.318 4.958 4.640 0.001 0.000 0.230 17 D C 0.684 176.974 176.300 -0.017 0.000 1.365 17 D CA -0.494 53.490 54.000 -0.027 0.000 0.976 17 D CB 1.690 42.476 40.800 -0.024 0.000 1.415 17 D HN 0.406 nan 8.370 nan 0.000 0.589 18 S N 1.912 117.600 115.700 -0.020 0.000 2.368 18 S HA 0.047 4.518 4.470 0.001 0.000 0.225 18 S C 1.503 176.108 174.600 0.008 0.000 1.030 18 S CA 1.182 59.383 58.200 0.003 0.000 0.999 18 S CB -0.119 63.089 63.200 0.013 0.000 0.844 18 S HN 0.576 nan 8.310 nan 0.000 0.459 19 G N 0.598 109.396 108.800 -0.003 0.000 3.636 19 G HA2 0.474 4.434 3.960 0.001 0.000 0.260 19 G HA3 0.474 4.434 3.960 0.001 0.000 0.260 19 G C 0.063 174.962 174.900 -0.002 0.000 1.014 19 G CA -0.244 44.854 45.100 -0.003 0.000 1.797 19 G HN 0.489 nan 8.290 nan 0.000 0.637 20 M N 0.332 119.932 119.600 0.001 0.000 2.309 20 M HA 0.331 4.812 4.480 0.001 0.000 0.438 20 M C -0.568 175.734 176.300 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 33.127 32.600 -0.000 0.000 2.095 20 M HN 0.045 nan 8.290 nan 0.000 0.701 21 I N 3.624 124.199 120.570 0.007 0.000 2.496 21 I HA 0.250 4.421 4.170 0.001 0.000 0.285 21 I C -1.959 174.164 176.117 0.010 0.000 1.080 21 I CA -1.634 59.672 61.300 0.011 0.000 1.404 21 I CB 0.248 38.260 38.000 0.019 0.000 1.403 21 I HN 0.077 nan 8.210 nan 0.000 0.539 22 P HA 0.106 nan 4.420 nan 0.000 0.272 22 P C -0.490 176.816 177.300 0.009 0.000 1.230 22 P CA -0.412 62.693 63.100 0.007 0.000 0.788 22 P CB 0.447 32.151 31.700 0.007 0.000 0.949 23 E N 0.490 120.694 120.200 0.007 0.000 2.442 23 E HA 0.209 4.560 4.350 0.001 0.000 0.262 23 E C 1.068 177.674 176.600 0.010 0.000 1.004 23 E CA 0.939 57.343 56.400 0.007 0.000 0.928 23 E CB -0.120 29.582 29.700 0.004 0.000 0.937 23 E HN 0.796 nan 8.360 nan 0.000 0.446 24 G N 2.686 111.493 108.800 0.012 0.000 2.148 24 G HA2 -0.306 3.654 3.960 0.001 0.000 0.254 24 G HA3 -0.306 3.654 3.960 0.001 0.000 0.254 24 G C -0.038 174.874 174.900 0.021 0.000 0.981 24 G CA 0.417 45.526 45.100 0.015 0.000 0.670 24 G HN 0.409 nan 8.290 nan 0.000 0.528 25 K N 0.339 120.753 120.400 0.024 0.000 2.426 25 K HA 0.641 4.962 4.320 0.001 0.000 0.251 25 K C 0.117 176.743 176.600 0.043 0.000 0.941 25 K CA -0.199 56.107 56.287 0.033 0.000 0.808 25 K CB 1.955 34.470 32.500 0.026 0.000 1.265 25 K HN 0.255 nan 8.250 nan 0.000 0.432 26 T N -1.078 113.513 114.554 0.061 0.000 2.950 26 T HA 0.228 4.579 4.350 0.001 0.000 0.288 26 T C 0.889 175.641 174.700 0.086 0.000 1.035 26 T CA -0.906 61.244 62.100 0.082 0.000 1.028 26 T CB 1.159 70.091 68.868 0.107 0.000 1.109 26 T HN 0.405 nan 8.240 nan 0.000 0.514 27 L N 0.407 121.686 121.223 0.093 0.000 2.046 27 L HA 0.037 4.377 4.340 0.001 0.000 0.208 27 L C 2.215 179.129 176.870 0.073 0.000 1.077 27 L CA 1.672 56.553 54.840 0.067 0.000 0.747 27 L CB -1.365 40.731 42.059 0.062 0.000 0.896 27 L HN 0.838 nan 8.230 nan 0.000 0.432 28 Y N 0.184 120.487 120.300 0.004 0.000 2.114 28 Y HA -0.215 4.336 4.550 0.001 0.000 0.282 28 Y C 2.318 178.217 175.900 -0.003 0.000 1.165 28 Y CA 2.136 60.235 58.100 -0.000 0.000 1.148 28 Y CB -0.735 37.729 38.460 0.007 0.000 0.972 28 Y HN 0.256 nan 8.280 nan 0.000 0.504 29 G N -0.527 108.388 108.800 0.192 0.000 2.446 29 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 29 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 29 G C 1.436 176.344 174.900 0.012 0.000 1.168 29 G CA 1.013 46.180 45.100 0.113 0.000 0.771 29 G HN 0.338 nan 8.290 nan 0.000 0.551 30 Q N 0.215 120.014 119.800 -0.001 0.000 2.016 30 Q HA -0.029 4.311 4.340 0.001 0.000 0.200 30 Q C 3.009 178.964 176.000 -0.075 0.000 0.978 30 Q CA 1.090 56.876 55.803 -0.028 0.000 0.833 30 Q CB -1.094 27.634 28.738 -0.016 0.000 0.895 30 Q HN 0.376 nan 8.270 nan 0.000 0.427 31 V N 1.596 121.446 119.914 -0.107 0.000 2.568 31 V HA -0.247 3.874 4.120 0.001 0.000 0.253 31 V C 2.310 178.262 176.094 -0.237 0.000 1.072 31 V CA 1.975 64.179 62.300 -0.161 0.000 1.084 31 V CB -0.567 31.149 31.823 -0.178 0.000 0.676 31 V HN 0.430 nan 8.190 nan 0.000 0.469 32 E N 0.478 120.517 120.200 -0.268 0.000 2.028 32 E HA -0.203 4.147 4.350 0.001 0.000 0.191 32 E C 2.305 178.793 176.600 -0.187 0.000 0.988 32 E CA 1.273 57.506 56.400 -0.278 0.000 0.799 32 E CB -0.272 29.310 29.700 -0.196 0.000 0.755 32 E HN 0.537 nan 8.360 nan 0.000 0.447 33 A N 0.637 123.393 122.820 -0.107 0.000 1.948 33 A HA -0.142 4.179 4.320 0.001 0.000 0.220 33 A C 2.344 179.877 177.584 -0.085 0.000 1.177 33 A CA 1.848 53.844 52.037 -0.068 0.000 0.636 33 A CB -1.080 17.898 19.000 -0.036 0.000 0.815 33 A HN 0.458 nan 8.150 nan 0.000 0.449 34 G N -1.102 107.635 108.800 -0.106 0.000 2.572 34 G HA2 0.108 4.069 3.960 0.001 0.000 0.216 34 G HA3 0.108 4.069 3.960 0.001 0.000 0.216 34 G C 1.420 176.243 174.900 -0.128 0.000 1.133 34 G CA 0.652 45.694 45.100 -0.095 0.000 0.791 34 G HN 0.431 nan 8.290 nan 0.000 0.538 35 L N -0.491 120.601 121.223 -0.218 0.000 2.209 35 L HA 0.064 4.404 4.340 0.001 0.000 0.207 35 L C 2.831 179.567 176.870 -0.224 0.000 1.094 35 L CA 0.541 55.195 54.840 -0.309 0.000 0.790 35 L CB -0.124 41.548 42.059 -0.645 0.000 0.932 35 L HN 0.196 nan 8.230 nan 0.000 0.447 36 Q N -0.065 119.634 119.800 -0.168 0.000 2.488 36 Q HA -0.033 4.307 4.340 0.001 0.000 0.211 36 Q C 0.641 176.638 176.000 -0.005 0.000 0.967 36 Q CA 0.638 56.430 55.803 -0.018 0.000 0.926 36 Q CB 0.171 28.917 28.738 0.013 0.000 0.992 36 Q HN 0.529 nan 8.270 nan 0.000 0.506 37 N N -0.890 117.790 118.700 -0.032 0.000 2.184 37 N HA 0.192 4.932 4.740 0.001 0.000 0.234 37 N C 0.086 175.584 175.510 -0.020 0.000 1.282 37 N CA 0.571 53.611 53.050 -0.017 0.000 0.877 37 N CB 2.173 40.650 38.487 -0.017 0.000 1.184 37 N HN 0.170 nan 8.380 nan 0.000 0.510 38 G N 0.038 108.820 108.800 -0.030 0.000 2.320 38 G HA2 0.094 4.054 3.960 0.001 0.000 0.274 38 G HA3 0.094 4.054 3.960 0.001 0.000 0.274 38 G C -1.138 173.735 174.900 -0.046 0.000 1.324 38 G CA -0.314 44.769 45.100 -0.028 0.000 0.957 38 G HN 0.199 nan 8.290 nan 0.000 0.481 39 V N -1.090 118.802 119.914 -0.036 0.000 4.394 39 V HA 0.062 4.182 4.120 0.001 0.000 0.413 39 V C 1.357 177.400 176.094 -0.085 0.000 0.674 39 V CA 2.332 64.607 62.300 -0.042 0.000 1.706 39 V CB -1.701 30.097 31.823 -0.042 0.000 2.080 39 V HN 2.641 nan 8.190 nan 0.000 0.482 40 T N 2.764 117.256 114.554 -0.103 0.000 3.473 40 T HA 0.571 4.921 4.350 0.001 0.000 0.247 40 T C -0.166 174.352 174.700 -0.304 0.000 1.010 40 T CA 0.906 62.901 62.100 -0.175 0.000 0.940 40 T CB -0.140 68.636 68.868 -0.153 0.000 1.068 40 T HN 1.013 nan 8.240 nan 0.000 0.604 41 L N -0.383 120.676 121.223 -0.274 0.000 2.845 41 L HA 0.599 4.940 4.340 0.001 0.000 0.256 41 L C -1.912 174.840 176.870 -0.196 0.000 0.968 41 L CA -0.751 53.849 54.840 -0.400 0.000 0.944 41 L CB 1.908 43.537 42.059 -0.716 0.000 1.494 41 L HN -0.071 nan 8.230 nan 0.000 0.419 42 V N 3.000 122.823 119.914 -0.151 0.000 2.777 42 V HA 0.600 4.720 4.120 0.001 0.000 0.306 42 V C -1.050 175.142 176.094 0.164 0.000 1.112 42 V CA -0.488 61.844 62.300 0.053 0.000 0.917 42 V CB 1.939 33.752 31.823 -0.018 0.000 1.018 42 V HN 0.834 nan 8.190 nan 0.000 0.426 43 Q N 4.298 124.265 119.800 0.278 0.000 2.353 43 Q HA 0.702 5.042 4.340 0.001 0.000 0.268 43 Q C -1.793 174.290 176.000 0.139 0.000 1.045 43 Q CA -0.612 55.345 55.803 0.257 0.000 0.811 43 Q CB 2.292 31.226 28.738 0.327 0.000 1.305 43 Q HN 0.754 nan 8.270 nan 0.000 0.447 44 I N 3.972 124.631 120.570 0.148 0.000 2.412 44 I HA 0.472 4.642 4.170 0.001 0.000 0.296 44 I C -0.053 176.149 176.117 0.141 0.000 0.987 44 I CA -0.536 60.834 61.300 0.117 0.000 1.180 44 I CB 1.598 39.692 38.000 0.157 0.000 1.340 44 I HN 0.781 nan 8.210 nan 0.000 0.455 45 R N 3.599 124.113 120.500 0.023 0.000 3.474 45 R HA 0.845 5.186 4.340 0.001 0.000 0.224 45 R C -0.238 175.914 176.300 -0.247 0.000 1.554 45 R CA -0.285 55.814 56.100 -0.002 0.000 0.952 45 R CB -0.308 29.995 30.300 0.005 0.000 1.691 45 R HN 0.579 nan 8.270 nan 0.000 0.512 46 E N -0.782 119.321 120.200 -0.162 0.000 9.117 46 E HA 0.253 4.604 4.350 0.001 0.000 0.474 46 E C -0.501 175.921 176.600 -0.297 0.000 1.367 46 E CA 0.887 57.187 56.400 -0.167 0.000 2.381 46 E CB -1.886 27.737 29.700 -0.128 0.000 1.023 46 E HN 1.344 nan 8.360 nan 0.000 0.272 47 K N -1.408 118.909 120.400 -0.139 0.000 2.339 47 K HA 0.638 4.958 4.320 0.001 0.000 1.023 47 K C 0.267 176.863 176.600 -0.007 0.000 0.739 47 K CA 1.281 57.537 56.287 -0.053 0.000 0.828 47 K CB -1.910 30.582 32.500 -0.014 0.000 3.326 47 K HN 2.846 nan 8.250 nan 0.000 0.149 48 D N -0.934 119.468 120.400 0.003 0.000 3.003 48 D HA 0.478 5.118 4.640 0.001 0.000 0.223 48 D C 0.468 176.807 176.300 0.065 0.000 1.204 48 D CA 1.716 55.721 54.000 0.008 0.000 0.828 48 D CB -1.658 39.137 40.800 -0.007 0.000 0.918 48 D HN 2.392 nan 8.370 nan 0.000 0.401 49 A N 0.606 123.477 122.820 0.084 0.000 2.509 49 A HA 0.943 5.264 4.320 0.001 0.000 0.282 49 A C 0.751 178.406 177.584 0.119 0.000 1.054 49 A CA 1.424 53.553 52.037 0.153 0.000 0.820 49 A CB 0.453 19.576 19.000 0.206 0.000 1.333 49 A HN 2.291 nan 8.150 nan 0.000 0.409 50 D N 1.401 121.872 120.400 0.119 0.000 2.778 50 D HA -0.084 4.557 4.640 0.001 0.000 0.246 50 D C 0.672 177.124 176.300 0.254 0.000 1.107 50 D CA 1.524 55.622 54.000 0.163 0.000 0.732 50 D CB -2.266 38.619 40.800 0.142 0.000 1.055 50 D HN 1.215 nan 8.370 nan 0.000 0.429 51 T N -1.419 113.260 114.554 0.209 0.000 3.085 51 T HA 0.093 4.443 4.350 0.001 0.000 0.263 51 T C 1.961 176.776 174.700 0.192 0.000 1.127 51 T CA 1.330 63.562 62.100 0.222 0.000 1.103 51 T CB 0.145 69.083 68.868 0.116 0.000 0.921 51 T HN 0.773 nan 8.240 nan 0.000 0.510 52 K N 0.385 120.898 120.400 0.188 0.000 2.168 52 K HA 0.081 4.402 4.320 0.001 0.000 0.201 52 K C 1.930 178.648 176.600 0.197 0.000 1.049 52 K CA 0.323 56.701 56.287 0.151 0.000 0.974 52 K CB -0.202 32.371 32.500 0.122 0.000 0.792 52 K HN 0.262 nan 8.250 nan 0.000 0.463 53 F N 1.247 121.263 119.950 0.110 0.000 2.171 53 F HA -0.164 4.363 4.527 0.001 0.000 0.300 53 F C 1.774 177.676 175.800 0.170 0.000 1.090 53 F CA 0.992 59.054 58.000 0.103 0.000 1.293 53 F CB -0.312 38.727 39.000 0.066 0.000 1.013 53 F HN 0.044 nan 8.300 nan 0.000 0.486 54 F N 1.499 121.440 119.950 -0.016 0.000 2.043 54 F HA -0.259 4.268 4.527 0.001 0.000 0.297 54 F C 2.185 177.897 175.800 -0.146 0.000 1.121 54 F CA 1.839 59.781 58.000 -0.098 0.000 1.199 54 F CB -1.094 37.923 39.000 0.030 0.000 0.968 54 F HN 0.011 nan 8.300 nan 0.000 0.478 55 I N -0.081 120.580 120.570 0.153 0.000 2.264 55 I HA -0.299 3.871 4.170 0.001 0.000 0.248 55 I C 2.214 178.327 176.117 -0.006 0.000 1.111 55 I CA 1.634 62.940 61.300 0.010 0.000 1.382 55 I CB -0.589 37.395 38.000 -0.026 0.000 1.060 55 I HN 0.252 nan 8.210 nan 0.000 0.418 56 E N 0.426 120.600 120.200 -0.043 0.000 2.107 56 E HA -0.229 4.121 4.350 0.001 0.000 0.191 56 E C 2.069 178.597 176.600 -0.119 0.000 0.982 56 E CA 0.855 57.212 56.400 -0.072 0.000 0.809 56 E CB -0.017 29.647 29.700 -0.061 0.000 0.756 56 E HN 0.452 nan 8.360 nan 0.000 0.459 57 E N 0.415 120.471 120.200 -0.240 0.000 2.107 57 E HA -0.131 4.219 4.350 0.001 0.000 0.191 57 E C 2.001 178.575 176.600 -0.044 0.000 0.982 57 E CA 0.711 56.978 56.400 -0.221 0.000 0.809 57 E CB 0.035 29.464 29.700 -0.451 0.000 0.756 57 E HN 0.204 nan 8.360 nan 0.000 0.459 58 A N 1.024 123.864 122.820 0.032 0.000 1.877 58 A HA -0.152 4.168 4.320 0.001 0.000 0.216 58 A C 2.150 179.743 177.584 0.015 0.000 1.186 58 A CA 1.012 53.092 52.037 0.072 0.000 0.620 58 A CB -0.640 18.426 19.000 0.109 0.000 0.822 58 A HN 0.245 nan 8.150 nan 0.000 0.443 59 L N -0.948 120.274 121.223 -0.002 0.000 2.017 59 L HA -0.253 4.087 4.340 0.001 0.000 0.208 59 L C 2.910 179.783 176.870 0.005 0.000 1.073 59 L CA 1.848 56.680 54.840 -0.013 0.000 0.745 59 L CB -0.660 41.392 42.059 -0.011 0.000 0.894 59 L HN 0.554 nan 8.230 nan 0.000 0.432 60 Q N 0.318 120.131 119.800 0.023 0.000 2.152 60 Q HA -0.233 4.107 4.340 0.001 0.000 0.206 60 Q C 2.211 178.306 176.000 0.158 0.000 0.985 60 Q CA 1.675 57.526 55.803 0.080 0.000 0.863 60 Q CB 0.023 28.799 28.738 0.063 0.000 0.904 60 Q HN 0.565 nan 8.270 nan 0.000 0.422 61 I N -0.193 120.430 120.570 0.088 0.000 3.030 61 I HA -0.139 4.031 4.170 0.001 0.000 0.270 61 I C 2.313 178.415 176.117 -0.025 0.000 1.211 61 I CA 0.388 61.709 61.300 0.036 0.000 1.479 61 I CB -0.146 37.858 38.000 0.006 0.000 1.105 61 I HN 0.168 nan 8.210 nan 0.000 0.447 62 K N 1.461 121.827 120.400 -0.057 0.000 2.097 62 K HA -0.192 4.128 4.320 0.001 0.000 0.205 62 K C 1.859 178.335 176.600 -0.206 0.000 1.050 62 K CA 1.377 57.549 56.287 -0.190 0.000 0.938 62 K CB 0.094 32.445 32.500 -0.248 0.000 0.718 62 K HN 0.261 nan 8.250 nan 0.000 0.442 63 E N 0.771 120.933 120.200 -0.064 0.000 2.085 63 E HA -0.219 4.131 4.350 0.001 0.000 0.194 63 E C 2.077 178.732 176.600 0.092 0.000 0.994 63 E CA 1.065 57.482 56.400 0.028 0.000 0.801 63 E CB -0.062 29.683 29.700 0.074 0.000 0.743 63 E HN 0.321 nan 8.360 nan 0.000 0.453 64 L N 0.417 121.693 121.223 0.089 0.000 1.994 64 L HA -0.251 4.090 4.340 0.001 0.000 0.208 64 L C 2.489 179.434 176.870 0.126 0.000 1.071 64 L CA 1.308 56.193 54.840 0.076 0.000 0.745 64 L CB -0.249 41.707 42.059 -0.173 0.000 0.892 64 L HN 0.369 nan 8.230 nan 0.000 0.431 65 C N -0.923 118.408 119.300 0.052 0.000 2.436 65 C HA -0.183 4.277 4.460 0.001 0.000 0.277 65 C C 2.602 177.745 174.990 0.255 0.000 1.241 65 C CA 0.498 59.571 59.018 0.091 0.000 1.721 65 C CB -1.323 26.436 27.740 0.030 0.000 2.043 65 C HN 0.573 nan 8.230 nan 0.000 0.472 66 H N 1.116 120.248 119.070 0.104 0.000 2.387 66 H HA -0.070 4.486 4.556 0.001 0.000 0.299 66 H C 2.362 177.744 175.328 0.090 0.000 1.099 66 H CA 1.779 57.903 56.048 0.127 0.000 1.315 66 H CB -0.910 28.910 29.762 0.097 0.000 1.380 66 H HN 0.490 nan 8.280 nan 0.000 0.513 67 A N 0.348 123.296 122.820 0.213 0.000 1.917 67 A HA -0.228 4.093 4.320 0.001 0.000 0.219 67 A C 1.392 178.963 177.584 -0.022 0.000 1.182 67 A CA 1.994 54.079 52.037 0.079 0.000 0.633 67 A CB -0.627 18.419 19.000 0.075 0.000 0.819 67 A HN 0.535 nan 8.150 nan 0.000 0.448 68 H N -1.665 117.434 119.070 0.047 0.000 2.519 68 H HA 0.200 4.756 4.556 0.001 0.000 0.289 68 H C 0.505 175.853 175.328 0.033 0.000 1.040 68 H CA 0.297 56.358 56.048 0.021 0.000 1.165 68 H CB -0.146 29.611 29.762 -0.008 0.000 1.462 68 H HN 0.582 nan 8.280 nan 0.000 0.555 69 N N 0.427 119.223 118.700 0.160 0.000 2.727 69 N HA -0.184 4.556 4.740 0.001 0.000 0.249 69 N C -1.025 174.617 175.510 0.220 0.000 1.048 69 N CA 0.787 53.952 53.050 0.192 0.000 0.714 69 N CB -1.047 37.496 38.487 0.092 0.000 0.959 69 N HN 0.287 nan 8.380 nan 0.000 0.544 70 V N -0.611 119.372 119.914 0.115 0.000 2.709 70 V HA 0.839 4.959 4.120 0.001 0.000 0.308 70 V C -2.437 173.426 176.094 -0.385 0.000 1.062 70 V CA -1.857 60.298 62.300 -0.242 0.000 0.901 70 V CB 2.170 33.884 31.823 -0.182 0.000 1.003 70 V HN 0.032 nan 8.190 nan 0.000 0.425 71 P HA 0.328 nan 4.420 nan 0.000 0.272 71 P C -1.194 175.947 177.300 -0.264 0.000 1.230 71 P CA -0.224 62.397 63.100 -0.798 0.000 0.788 71 P CB 0.611 31.464 31.700 -1.412 0.000 0.949 72 L N 2.815 124.020 121.223 -0.031 0.000 2.333 72 L HA 0.522 4.863 4.340 0.001 0.000 0.280 72 L C -1.073 175.861 176.870 0.107 0.000 1.004 72 L CA -0.308 54.547 54.840 0.024 0.000 0.820 72 L CB 0.566 42.635 42.059 0.016 0.000 1.247 72 L HN 0.229 nan 8.230 nan 0.000 0.416 73 I N 5.631 126.290 120.570 0.147 0.000 2.562 73 I HA 0.461 4.631 4.170 0.001 0.000 0.301 73 I C -0.511 175.744 176.117 0.230 0.000 1.003 73 I CA -0.660 60.780 61.300 0.234 0.000 1.127 73 I CB 1.986 40.190 38.000 0.341 0.000 1.304 73 I HN 0.537 nan 8.210 nan 0.000 0.446 74 I N 5.199 125.904 120.570 0.225 0.000 2.646 74 I HA 0.375 4.546 4.170 0.001 0.000 0.299 74 I C -0.596 175.664 176.117 0.239 0.000 1.036 74 I CA -0.552 60.879 61.300 0.218 0.000 1.074 74 I CB 2.150 40.232 38.000 0.137 0.000 1.258 74 I HN 0.646 nan 8.210 nan 0.000 0.430 75 N N 3.916 122.775 118.700 0.264 0.000 2.369 75 N HA 0.196 4.936 4.740 0.001 0.000 0.287 75 N C -1.539 174.124 175.510 0.256 0.000 1.067 75 N CA -0.527 52.674 53.050 0.251 0.000 0.888 75 N CB 2.365 41.014 38.487 0.270 0.000 1.616 75 N HN 0.668 nan 8.380 nan 0.000 0.482 76 D N 1.569 122.095 120.400 0.209 0.000 2.538 76 D HA 0.143 4.784 4.640 0.001 0.000 0.231 76 D C -0.441 175.924 176.300 0.108 0.000 1.229 76 D CA -0.296 53.801 54.000 0.161 0.000 0.828 76 D CB 0.159 41.048 40.800 0.148 0.000 1.035 76 D HN 0.339 nan 8.370 nan 0.000 0.495 77 R N 0.993 121.546 120.500 0.088 0.000 2.429 77 R HA 0.317 4.658 4.340 0.001 0.000 0.302 77 R C 0.868 177.153 176.300 -0.025 0.000 1.268 77 R CA -0.224 55.878 56.100 0.004 0.000 1.090 77 R CB 0.477 30.726 30.300 -0.084 0.000 1.102 77 R HN 0.250 nan 8.270 nan 0.000 0.522 78 I N 1.904 122.475 120.570 0.002 0.000 2.208 78 I HA -0.364 3.807 4.170 0.001 0.000 0.245 78 I C 1.861 177.964 176.117 -0.023 0.000 1.097 78 I CA 1.451 62.750 61.300 -0.001 0.000 1.363 78 I CB -0.219 37.782 38.000 0.003 0.000 1.051 78 I HN 0.575 nan 8.210 nan 0.000 0.413 79 D N 1.132 121.511 120.400 -0.035 0.000 2.092 79 D HA -0.166 4.474 4.640 0.001 0.000 0.193 79 D C 2.063 178.318 176.300 -0.075 0.000 0.994 79 D CA 1.366 55.339 54.000 -0.044 0.000 0.828 79 D CB -1.109 39.668 40.800 -0.038 0.000 0.963 79 D HN 0.215 nan 8.370 nan 0.000 0.450 80 V N 1.170 121.002 119.914 -0.136 0.000 2.469 80 V HA -0.225 3.895 4.120 0.001 0.000 0.251 80 V C 2.779 178.790 176.094 -0.138 0.000 1.064 80 V CA 1.795 63.971 62.300 -0.207 0.000 1.066 80 V CB -1.080 30.464 31.823 -0.466 0.000 0.667 80 V HN 0.437 nan 8.190 nan 0.000 0.461 81 A N -0.282 122.485 122.820 -0.088 0.000 1.858 81 A HA -0.248 4.073 4.320 0.001 0.000 0.216 81 A C 2.249 179.830 177.584 -0.005 0.000 1.190 81 A CA 2.330 54.353 52.037 -0.023 0.000 0.617 81 A CB -0.475 18.533 19.000 0.014 0.000 0.827 81 A HN 0.484 nan 8.150 nan 0.000 0.443 82 M N -0.527 119.067 119.600 -0.009 0.000 2.117 82 M HA -0.132 4.348 4.480 0.001 0.000 0.262 82 M C 2.529 178.826 176.300 -0.005 0.000 1.065 82 M CA 1.420 56.721 55.300 0.001 0.000 1.114 82 M CB -0.461 32.137 32.600 -0.003 0.000 1.361 82 M HN 0.479 nan 8.290 nan 0.000 0.408 83 A N 0.956 123.762 122.820 -0.023 0.000 1.940 83 A HA -0.148 4.173 4.320 0.001 0.000 0.219 83 A C 1.948 179.521 177.584 -0.018 0.000 1.176 83 A CA 1.803 53.825 52.037 -0.024 0.000 0.631 83 A CB -0.971 18.004 19.000 -0.042 0.000 0.814 83 A HN 0.722 nan 8.150 nan 0.000 0.446 84 I N -4.606 115.950 120.570 -0.023 0.000 3.928 84 I HA 0.509 4.679 4.170 0.001 0.000 0.335 84 I C 0.974 177.097 176.117 0.011 0.000 1.325 84 I CA 0.403 61.695 61.300 -0.014 0.000 1.107 84 I CB -0.178 37.805 38.000 -0.029 0.000 1.014 84 I HN 0.332 nan 8.210 nan 0.000 0.400 85 G N 2.078 110.894 108.800 0.026 0.000 2.351 85 G HA2 -0.132 3.829 3.960 0.001 0.000 0.297 85 G HA3 -0.132 3.829 3.960 0.001 0.000 0.297 85 G C 0.284 175.237 174.900 0.089 0.000 1.054 85 G CA 0.138 45.273 45.100 0.059 0.000 1.123 85 G HN 0.950 nan 8.290 nan 0.000 0.512 86 A N -0.437 122.432 122.820 0.082 0.000 2.296 86 A HA 0.667 4.987 4.320 0.001 0.000 0.264 86 A C 1.156 178.845 177.584 0.174 0.000 1.097 86 A CA 0.347 52.451 52.037 0.112 0.000 0.811 86 A CB 0.524 19.577 19.000 0.089 0.000 1.072 86 A HN 0.280 nan 8.150 nan 0.000 0.495 87 D N -0.529 120.006 120.400 0.225 0.000 2.367 87 D HA 0.312 4.952 4.640 0.001 0.000 0.207 87 D C 0.671 177.174 176.300 0.338 0.000 1.034 87 D CA 1.445 55.633 54.000 0.314 0.000 0.861 87 D CB 0.645 41.640 40.800 0.325 0.000 0.943 87 D HN 0.770 nan 8.370 nan 0.000 0.515 88 G N 0.774 109.727 108.800 0.255 0.000 2.466 88 G HA2 0.474 4.435 3.960 0.001 0.000 0.291 88 G HA3 0.474 4.435 3.960 0.001 0.000 0.291 88 G C -1.717 173.308 174.900 0.208 0.000 1.460 88 G CA -0.847 44.384 45.100 0.218 0.000 0.791 88 G HN 0.094 nan 8.290 nan 0.000 0.505 89 I N -1.998 118.684 120.570 0.187 0.000 2.730 89 I HA 0.818 4.989 4.170 0.001 0.000 0.298 89 I C -1.084 175.166 176.117 0.222 0.000 1.089 89 I CA -1.189 60.225 61.300 0.190 0.000 1.041 89 I CB 2.539 40.605 38.000 0.110 0.000 1.235 89 I HN 0.646 nan 8.210 nan 0.000 0.423 90 H N 4.739 123.918 119.070 0.183 0.000 2.466 90 H HA 0.802 5.358 4.556 0.000 0.000 0.338 90 H C -1.044 174.363 175.328 0.132 0.000 1.091 90 H CA -0.460 55.685 56.048 0.161 0.000 1.207 90 H CB 1.790 31.696 29.762 0.240 0.000 1.466 90 H HN 0.691 nan 8.280 nan 0.000 0.493 91 V N 2.508 122.365 119.914 -0.095 0.000 3.040 91 V HA 0.877 4.997 4.120 0.001 0.000 0.312 91 V C 0.279 176.453 176.094 0.133 0.000 1.115 91 V CA -0.335 62.028 62.300 0.106 0.000 0.998 91 V CB 1.631 33.513 31.823 0.099 0.000 1.042 91 V HN 0.884 nan 8.190 nan 0.000 0.433 92 G N 0.456 109.363 108.800 0.179 0.000 2.557 92 G HA2 0.451 4.412 3.960 0.001 0.000 0.302 92 G HA3 0.451 4.412 3.960 0.001 0.000 0.302 92 G C 0.076 175.039 174.900 0.105 0.000 1.311 92 G CA -0.084 45.079 45.100 0.106 0.000 1.030 92 G HN 0.875 nan 8.290 nan 0.000 0.509 93 Q N -1.073 118.705 119.800 -0.038 0.000 2.230 93 Q HA -0.013 4.328 4.340 0.001 0.000 0.202 93 Q C 0.926 176.987 176.000 0.101 0.000 0.963 93 Q CA 1.428 57.213 55.803 -0.030 0.000 0.866 93 Q CB 0.207 28.851 28.738 -0.156 0.000 0.931 93 Q HN 0.498 nan 8.270 nan 0.000 0.452 94 D N 0.254 120.700 120.400 0.078 0.000 2.424 94 D HA 0.101 4.741 4.640 0.001 0.000 0.220 94 D C -0.564 175.788 176.300 0.087 0.000 1.150 94 D CA 0.034 54.079 54.000 0.075 0.000 0.831 94 D CB 0.309 41.139 40.800 0.049 0.000 0.981 94 D HN 0.207 nan 8.370 nan 0.000 0.500 95 D N -0.007 120.463 120.400 0.117 0.000 2.567 95 D HA 0.162 4.802 4.640 0.001 0.000 0.275 95 D C 0.544 176.900 176.300 0.093 0.000 1.195 95 D CA -0.671 53.391 54.000 0.103 0.000 1.087 95 D CB 0.759 41.628 40.800 0.115 0.000 1.165 95 D HN -0.059 nan 8.370 nan 0.000 0.609 96 M N 1.389 121.027 119.600 0.065 0.000 2.284 96 M HA 0.113 4.593 4.480 0.001 0.000 0.351 96 M C -2.295 174.014 176.300 0.014 0.000 1.443 96 M CA -0.470 54.850 55.300 0.033 0.000 1.031 96 M CB 0.520 33.130 32.600 0.016 0.000 1.893 96 M HN -0.095 nan 8.290 nan 0.000 0.456 97 P HA -0.090 nan 4.420 nan 0.000 0.264 97 P C 0.578 177.803 177.300 -0.125 0.000 1.179 97 P CA -0.129 62.946 63.100 -0.043 0.000 0.763 97 P CB 0.316 31.997 31.700 -0.031 0.000 0.806 98 I N 5.234 125.654 120.570 -0.250 0.000 2.179 98 I HA -0.133 4.037 4.170 0.001 0.000 0.242 98 I C -0.577 175.415 176.117 -0.209 0.000 1.088 98 I CA 1.955 63.062 61.300 -0.321 0.000 1.357 98 I CB -2.666 34.995 38.000 -0.565 0.000 1.051 98 I HN 0.387 nan 8.210 nan 0.000 0.409 99 P HA -0.212 nan 4.420 nan 0.000 0.216 99 P C 2.082 179.326 177.300 -0.094 0.000 1.157 99 P CA 1.841 64.865 63.100 -0.126 0.000 0.880 99 P CB -0.183 31.455 31.700 -0.103 0.000 0.791 100 M N -1.316 118.237 119.600 -0.079 0.000 2.144 100 M HA -0.160 4.320 4.480 0.001 0.000 0.260 100 M C 2.379 178.646 176.300 -0.055 0.000 1.067 100 M CA 1.816 57.083 55.300 -0.056 0.000 1.095 100 M CB -0.837 31.738 32.600 -0.041 0.000 1.365 100 M HN -0.105 nan 8.290 nan 0.000 0.406 101 I N -0.730 119.798 120.570 -0.070 0.000 2.202 101 I HA -0.268 3.902 4.170 0.001 0.000 0.242 101 I C 2.640 178.721 176.117 -0.060 0.000 1.091 101 I CA 1.025 62.288 61.300 -0.061 0.000 1.368 101 I CB -0.531 37.422 38.000 -0.079 0.000 1.058 101 I HN 0.231 nan 8.210 nan 0.000 0.410 102 R N 1.815 122.267 120.500 -0.081 0.000 2.091 102 R HA -0.189 4.152 4.340 0.001 0.000 0.238 102 R C 2.143 178.410 176.300 -0.056 0.000 1.136 102 R CA 1.666 57.721 56.100 -0.075 0.000 0.959 102 R CB -0.553 29.688 30.300 -0.098 0.000 0.856 102 R HN 0.222 nan 8.270 nan 0.000 0.437 103 K N -0.073 120.295 120.400 -0.054 0.000 2.147 103 K HA -0.101 4.220 4.320 0.001 0.000 0.205 103 K C 1.768 178.350 176.600 -0.031 0.000 1.049 103 K CA 1.544 57.806 56.287 -0.042 0.000 0.936 103 K CB -0.038 32.438 32.500 -0.040 0.000 0.722 103 K HN 0.255 nan 8.250 nan 0.000 0.446 104 L N 0.112 121.318 121.223 -0.029 0.000 2.168 104 L HA -0.047 4.294 4.340 0.001 0.000 0.203 104 L C 2.288 179.149 176.870 -0.014 0.000 1.078 104 L CA 0.466 55.294 54.840 -0.019 0.000 0.780 104 L CB -0.438 41.610 42.059 -0.017 0.000 0.939 104 L HN 0.014 nan 8.230 nan 0.000 0.451 105 V N -2.259 117.645 119.914 -0.015 0.000 3.235 105 V HA 0.400 4.521 4.120 0.001 0.000 0.259 105 V C 1.121 177.213 176.094 -0.004 0.000 1.133 105 V CA 0.081 62.379 62.300 -0.005 0.000 1.128 105 V CB -1.302 30.521 31.823 0.000 0.000 0.757 105 V HN 0.461 nan 8.190 nan 0.000 0.469 106 G N 1.004 109.795 108.800 -0.015 0.000 2.881 106 G HA2 -0.150 3.810 3.960 0.001 0.000 0.681 106 G HA3 -0.150 3.810 3.960 0.001 0.000 0.681 106 G C -2.042 172.850 174.900 -0.014 0.000 1.567 106 G CA -0.363 44.727 45.100 -0.016 0.000 1.013 106 G HN 0.552 nan 8.290 nan 0.000 0.580 107 P HA 0.208 nan 4.420 nan 0.000 0.273 107 P C 0.668 177.970 177.300 0.005 0.000 1.237 107 P CA 1.143 64.232 63.100 -0.018 0.000 0.813 107 P CB 0.197 31.884 31.700 -0.022 0.000 0.930 108 D N -3.859 116.549 120.400 0.014 0.000 2.001 108 D HA -0.153 4.488 4.640 0.001 0.000 0.175 108 D C 0.239 176.579 176.300 0.066 0.000 1.313 108 D CA 1.292 55.319 54.000 0.045 0.000 1.259 108 D CB -1.445 39.385 40.800 0.050 0.000 1.284 108 D HN 0.364 nan 8.370 nan 0.000 0.549 109 M N 1.771 121.398 119.600 0.045 0.000 2.233 109 M HA 0.404 4.885 4.480 0.001 0.000 0.355 109 M C -0.423 175.882 176.300 0.009 0.000 1.191 109 M CA -0.622 54.714 55.300 0.059 0.000 1.101 109 M CB 1.381 34.017 32.600 0.059 0.000 1.592 109 M HN -0.175 nan 8.290 nan 0.000 0.461 110 V N 6.560 126.459 119.914 -0.026 0.000 2.572 110 V HA 0.152 4.272 4.120 0.001 0.000 0.291 110 V C 0.122 176.225 176.094 0.014 0.000 1.039 110 V CA 0.234 62.469 62.300 -0.107 0.000 1.055 110 V CB 0.591 32.154 31.823 -0.434 0.000 0.969 110 V HN 0.697 nan 8.190 nan 0.000 0.482 111 I N 4.345 124.910 120.570 -0.009 0.000 2.382 111 I HA 0.468 4.639 4.170 0.001 0.000 0.285 111 I C 0.721 176.702 176.117 -0.225 0.000 1.007 111 I CA -0.172 61.087 61.300 -0.069 0.000 1.142 111 I CB 1.586 39.519 38.000 -0.112 0.000 1.289 111 I HN 0.721 nan 8.210 nan 0.000 0.453 112 G N 5.195 113.766 108.800 -0.381 0.000 2.367 112 G HA2 0.409 4.370 3.960 0.001 0.000 0.314 112 G HA3 0.409 4.370 3.960 0.001 0.000 0.314 112 G C -2.025 172.411 174.900 -0.772 0.000 1.130 112 G CA -0.189 44.257 45.100 -1.090 0.000 0.864 112 G HN 0.530 nan 8.290 nan 0.000 0.486 113 W N 1.534 122.321 121.300 -0.855 0.000 2.839 113 W HA 0.561 5.222 4.660 0.001 0.000 0.334 113 W C -0.249 176.080 176.519 -0.317 0.000 1.064 113 W CA -1.263 55.752 57.345 -0.550 0.000 1.236 113 W CB 1.974 31.257 29.460 -0.295 0.000 1.405 113 W HN 0.429 nan 8.180 nan 0.000 0.478 114 S N 3.173 118.708 115.700 -0.275 0.000 2.481 114 S HA 0.485 4.955 4.470 0.001 0.000 0.276 114 S C -0.562 173.762 174.600 -0.460 0.000 1.247 114 S CA -0.339 57.761 58.200 -0.167 0.000 1.053 114 S CB 0.474 63.665 63.200 -0.016 0.000 0.925 114 S HN 0.227 nan 8.310 nan 0.000 0.491 115 V N 2.639 122.365 119.914 -0.313 0.000 2.638 115 V HA 0.641 4.761 4.120 0.001 0.000 0.306 115 V C 0.836 176.774 176.094 -0.260 0.000 1.052 115 V CA -0.602 61.486 62.300 -0.354 0.000 0.885 115 V CB 1.909 33.569 31.823 -0.272 0.000 0.999 115 V HN 0.954 nan 8.190 nan 0.000 0.424 116 G N 2.881 111.517 108.800 -0.273 0.000 3.104 116 G HA2 0.369 4.330 3.960 0.001 0.000 0.237 116 G HA3 0.369 4.330 3.960 0.001 0.000 0.237 116 G C -0.254 174.169 174.900 -0.794 0.000 1.035 116 G CA 0.212 45.008 45.100 -0.506 0.000 0.844 116 G HN 0.422 nan 8.290 nan 0.000 0.531 117 F N -1.050 118.819 119.950 -0.135 0.000 2.599 117 F HA 0.438 4.965 4.527 0.000 0.000 0.311 117 F C -1.952 173.796 175.800 -0.086 0.000 1.076 117 F CA -2.208 55.732 58.000 -0.100 0.000 0.937 117 F CB 2.236 41.182 39.000 -0.088 0.000 1.282 117 F HN -0.240 nan 8.300 nan 0.000 0.460 118 P HA -0.132 nan 4.420 nan 0.000 0.216 118 P C 1.003 178.342 177.300 0.065 0.000 1.150 118 P CA 1.491 64.626 63.100 0.057 0.000 0.837 118 P CB 0.292 32.020 31.700 0.046 0.000 0.786 119 E N 0.044 120.292 120.200 0.081 0.000 2.147 119 E HA -0.224 4.126 4.350 0.001 0.000 0.199 119 E C 1.753 178.392 176.600 0.065 0.000 1.005 119 E CA 1.412 57.841 56.400 0.049 0.000 0.810 119 E CB -0.740 28.961 29.700 0.002 0.000 0.736 119 E HN 0.480 nan 8.360 nan 0.000 0.460 120 E N -0.448 119.793 120.200 0.069 0.000 2.358 120 E HA -0.043 4.307 4.350 0.001 0.000 0.195 120 E C 1.756 178.440 176.600 0.141 0.000 1.010 120 E CA 0.429 56.868 56.400 0.066 0.000 0.856 120 E CB 0.279 29.904 29.700 -0.125 0.000 0.795 120 E HN 0.079 nan 8.360 nan 0.000 0.504 121 V N 1.732 121.697 119.914 0.085 0.000 2.591 121 V HA -0.187 3.933 4.120 0.001 0.000 0.249 121 V C 1.546 177.695 176.094 0.091 0.000 1.053 121 V CA 1.537 63.884 62.300 0.079 0.000 1.068 121 V CB -0.288 31.542 31.823 0.012 0.000 0.689 121 V HN 0.194 nan 8.190 nan 0.000 0.462 122 D N 0.353 120.803 120.400 0.082 0.000 2.104 122 D HA -0.186 4.454 4.640 0.001 0.000 0.194 122 D C 2.168 178.532 176.300 0.108 0.000 0.994 122 D CA 1.457 55.503 54.000 0.078 0.000 0.830 122 D CB -0.153 40.682 40.800 0.059 0.000 0.959 122 D HN 0.531 nan 8.370 nan 0.000 0.452 123 E N 0.497 120.782 120.200 0.142 0.000 2.058 123 E HA -0.153 4.198 4.350 0.001 0.000 0.194 123 E C 2.316 179.004 176.600 0.148 0.000 0.997 123 E CA 0.345 56.837 56.400 0.154 0.000 0.801 123 E CB -0.246 29.593 29.700 0.231 0.000 0.746 123 E HN 0.217 nan 8.360 nan 0.000 0.450 124 L N 0.680 122.046 121.223 0.238 0.000 2.129 124 L HA -0.233 4.107 4.340 0.001 0.000 0.212 124 L C 2.033 179.040 176.870 0.228 0.000 1.087 124 L CA 1.375 56.335 54.840 0.200 0.000 0.757 124 L CB -0.034 42.204 42.059 0.299 0.000 0.896 124 L HN 0.020 nan 8.230 nan 0.000 0.434 125 S N -0.528 115.294 115.700 0.204 0.000 2.404 125 S HA -0.068 4.403 4.470 0.001 0.000 0.223 125 S C 1.728 176.469 174.600 0.236 0.000 1.040 125 S CA 0.655 59.021 58.200 0.278 0.000 0.957 125 S CB 0.007 63.292 63.200 0.143 0.000 0.826 125 S HN 0.342 nan 8.310 nan 0.000 0.491 126 K N 0.910 121.387 120.400 0.130 0.000 2.589 126 K HA 0.108 4.429 4.320 0.001 0.000 0.195 126 K C 1.395 178.015 176.600 0.032 0.000 1.040 126 K CA 0.791 57.122 56.287 0.072 0.000 0.950 126 K CB -0.105 32.425 32.500 0.049 0.000 0.781 126 K HN 0.399 nan 8.250 nan 0.000 0.486 127 M N -1.028 118.594 119.600 0.037 0.000 2.367 127 M HA 0.161 4.641 4.480 0.001 0.000 0.256 127 M C 0.864 177.082 176.300 -0.137 0.000 1.091 127 M CA 0.177 55.448 55.300 -0.049 0.000 1.049 127 M CB 0.626 33.179 32.600 -0.078 0.000 1.406 127 M HN 0.176 nan 8.290 nan 0.000 0.498 128 G N 1.926 110.637 108.800 -0.149 0.000 2.804 128 G HA2 -0.188 3.773 3.960 0.001 0.000 0.230 128 G HA3 -0.188 3.773 3.960 0.001 0.000 0.230 128 G C -2.972 171.256 174.900 -1.120 0.000 1.386 128 G CA -1.161 43.575 45.100 -0.607 0.000 0.875 128 G HN 0.117 nan 8.290 nan 0.000 0.557 129 P HA 0.303 nan 4.420 nan 0.000 0.274 129 P C 0.403 177.312 177.300 -0.651 0.000 1.264 129 P CA 0.455 62.681 63.100 -1.456 0.000 0.795 129 P CB 0.120 31.259 31.700 -0.935 0.000 1.064 130 D N -1.519 118.631 120.400 -0.418 0.000 2.764 130 D HA -0.204 4.436 4.640 0.001 0.000 0.225 130 D C 0.549 176.729 176.300 -0.199 0.000 1.190 130 D CA 0.937 54.810 54.000 -0.213 0.000 0.612 130 D CB -0.453 40.260 40.800 -0.146 0.000 1.024 130 D HN 0.123 nan 8.370 nan 0.000 0.411 131 M N -1.432 118.036 119.600 -0.221 0.000 3.207 131 M HA 0.183 4.664 4.480 0.001 0.000 0.202 131 M C 0.571 176.796 176.300 -0.124 0.000 1.730 131 M CA 0.300 55.496 55.300 -0.172 0.000 1.461 131 M CB -0.325 32.161 32.600 -0.190 0.000 1.013 131 M HN -0.207 nan 8.290 nan 0.000 0.592 132 V N 2.679 122.574 119.914 -0.032 0.000 2.383 132 V HA 0.129 4.250 4.120 0.001 0.000 0.275 132 V C 0.133 176.328 176.094 0.169 0.000 1.036 132 V CA -0.166 62.138 62.300 0.007 0.000 0.889 132 V CB 1.182 33.010 31.823 0.007 0.000 0.985 132 V HN 0.361 nan 8.190 nan 0.000 0.459 133 D N 2.829 123.276 120.400 0.079 0.000 2.262 133 D HA 0.114 4.754 4.640 0.001 0.000 0.212 133 D C 0.096 176.505 176.300 0.181 0.000 0.964 133 D CA 1.197 55.297 54.000 0.165 0.000 0.875 133 D CB 0.380 41.248 40.800 0.114 0.000 0.996 133 D HN 0.679 nan 8.370 nan 0.000 0.497 134 Y N -0.306 120.001 120.300 0.012 0.000 2.670 134 Y HA 0.577 5.128 4.550 0.001 0.000 0.334 134 Y C -1.592 174.316 175.900 0.013 0.000 1.185 134 Y CA -1.812 56.239 58.100 -0.080 0.000 1.053 134 Y CB 0.924 39.224 38.460 -0.267 0.000 1.298 134 Y HN -0.163 nan 8.280 nan 0.000 0.459 135 I N -0.011 120.615 120.570 0.094 0.000 2.686 135 I HA 0.902 5.073 4.170 0.001 0.000 0.295 135 I C -0.434 175.802 176.117 0.199 0.000 1.114 135 I CA -1.307 60.017 61.300 0.041 0.000 1.038 135 I CB 2.586 40.594 38.000 0.012 0.000 1.238 135 I HN 1.032 nan 8.210 nan 0.000 0.420 136 G N 4.799 113.723 108.800 0.207 0.000 2.329 136 G HA2 0.510 4.471 3.960 0.001 0.000 0.309 136 G HA3 0.510 4.471 3.960 0.001 0.000 0.309 136 G C -0.104 174.802 174.900 0.010 0.000 1.110 136 G CA -0.607 44.589 45.100 0.160 0.000 0.923 136 G HN 0.775 nan 8.290 nan 0.000 0.430 137 V N 2.854 122.748 119.914 -0.034 0.000 2.415 137 V HA 0.647 4.767 4.120 0.001 0.000 0.267 137 V C 1.266 177.275 176.094 -0.141 0.000 1.042 137 V CA -0.203 62.035 62.300 -0.103 0.000 1.000 137 V CB -0.251 31.508 31.823 -0.107 0.000 1.015 137 V HN 1.458 nan 8.190 nan 0.000 0.478 138 G N 5.198 113.885 108.800 -0.189 0.000 2.531 138 G HA2 -0.233 3.728 3.960 0.001 0.000 0.477 138 G HA3 -0.233 3.728 3.960 0.001 0.000 0.477 138 G C 0.165 174.962 174.900 -0.172 0.000 1.342 138 G CA 0.366 45.329 45.100 -0.228 0.000 0.911 138 G HN 1.255 nan 8.290 nan 0.000 0.532 139 T N 1.446 115.894 114.554 -0.177 0.000 2.801 139 T HA 0.474 4.824 4.350 0.001 0.000 0.306 139 T C 1.796 176.387 174.700 -0.181 0.000 1.020 139 T CA -0.365 61.657 62.100 -0.130 0.000 0.948 139 T CB 1.127 69.946 68.868 -0.082 0.000 0.962 139 T HN 0.474 nan 8.240 nan 0.000 0.465 140 L N 2.253 123.361 121.223 -0.191 0.000 1.994 140 L HA 0.074 4.415 4.340 0.001 0.000 0.208 140 L C 0.138 176.581 176.870 -0.713 0.000 1.071 140 L CA 1.648 56.236 54.840 -0.421 0.000 0.745 140 L CB -0.106 41.784 42.059 -0.282 0.000 0.892 140 L HN 0.500 nan 8.230 nan 0.000 0.431 141 F N -1.975 117.952 119.950 -0.039 0.000 2.611 141 F HA 0.462 4.989 4.527 0.000 0.000 0.324 141 F C -2.190 173.612 175.800 0.004 0.000 1.061 141 F CA -2.677 55.319 58.000 -0.006 0.000 0.954 141 F CB 0.318 39.329 39.000 0.018 0.000 1.301 141 F HN -0.321 nan 8.300 nan 0.000 0.482 142 P HA 0.275 nan 4.420 nan 0.000 0.272 142 P C -0.670 176.697 177.300 0.112 0.000 1.223 142 P CA -0.114 63.058 63.100 0.119 0.000 0.784 142 P CB 1.084 32.852 31.700 0.112 0.000 0.923 143 T N 1.290 115.887 114.554 0.073 0.000 2.885 143 T HA 0.279 4.629 4.350 0.001 0.000 0.322 143 T C -0.086 174.638 174.700 0.040 0.000 1.387 143 T CA -0.506 61.633 62.100 0.066 0.000 1.041 143 T CB 0.416 69.326 68.868 0.069 0.000 1.287 143 T HN -0.051 nan 8.240 nan 0.000 0.491 144 L N 3.210 124.454 121.223 0.034 0.000 2.592 144 L HA 0.250 4.591 4.340 0.001 0.000 0.227 144 L C 2.290 179.170 176.870 0.016 0.000 1.127 144 L CA 0.896 55.749 54.840 0.021 0.000 0.884 144 L CB -1.168 40.900 42.059 0.015 0.000 1.065 144 L HN 0.742 nan 8.230 nan 0.000 0.457 145 T N -1.078 113.486 114.554 0.017 0.000 2.937 145 T HA -0.058 4.292 4.350 0.001 0.000 0.260 145 T C 1.057 175.756 174.700 -0.000 0.000 1.051 145 T CA 0.655 62.759 62.100 0.007 0.000 1.141 145 T CB 0.223 69.092 68.868 0.002 0.000 0.879 145 T HN -0.042 nan 8.240 nan 0.000 0.459 146 K N 1.931 122.331 120.400 0.000 0.000 2.258 146 K HA 0.481 4.801 4.320 0.001 0.000 0.284 146 K C 0.963 177.566 176.600 0.005 0.000 1.051 146 K CA -0.058 56.229 56.287 -0.001 0.000 0.923 146 K CB 0.847 33.343 32.500 -0.006 0.000 1.046 146 K HN 0.071 nan 8.250 nan 0.000 0.474 147 K N 2.060 122.464 120.400 0.006 0.000 2.288 147 K HA -0.104 4.216 4.320 0.001 0.000 0.201 147 K C 1.568 178.174 176.600 0.010 0.000 1.048 147 K CA 2.120 58.412 56.287 0.008 0.000 0.956 147 K CB -1.185 31.321 32.500 0.009 0.000 0.746 147 K HN 0.828 nan 8.250 nan 0.000 0.461 148 N N -1.148 117.559 118.700 0.011 0.000 2.995 148 N HA 0.497 5.237 4.740 0.001 0.000 0.254 148 N C 0.217 175.734 175.510 0.012 0.000 0.967 148 N CA 1.629 54.686 53.050 0.012 0.000 1.054 148 N CB -0.664 37.831 38.487 0.013 0.000 1.615 148 N HN 1.268 nan 8.380 nan 0.000 0.766 156 T N -1.365 112.993 114.554 -0.327 0.000 2.788 156 T HA 0.073 4.423 4.350 0.001 0.000 0.268 156 T C 2.557 177.150 174.700 -0.178 0.000 1.044 156 T CA 2.400 64.374 62.100 -0.210 0.000 1.139 156 T CB -0.524 68.265 68.868 -0.131 0.000 0.867 156 T HN 1.476 nan 8.240 nan 0.000 0.454 157 A N 1.930 124.669 122.820 -0.135 0.000 1.948 157 A HA 0.149 4.469 4.320 0.001 0.000 0.220 157 A C 2.716 180.225 177.584 -0.125 0.000 1.177 157 A CA 1.848 53.818 52.037 -0.111 0.000 0.636 157 A CB -1.619 17.388 19.000 0.011 0.000 0.815 157 A HN 0.632 nan 8.150 nan 0.000 0.449 158 G N -0.884 107.824 108.800 -0.153 0.000 2.403 158 G HA2 0.082 4.042 3.960 0.001 0.000 0.216 158 G HA3 0.082 4.042 3.960 0.001 0.000 0.216 158 G C 1.716 176.505 174.900 -0.185 0.000 1.154 158 G CA 1.237 46.232 45.100 -0.175 0.000 0.784 158 G HN 0.795 nan 8.290 nan 0.000 0.538 159 A N 0.728 123.432 122.820 -0.192 0.000 1.933 159 A HA 0.069 4.389 4.320 0.001 0.000 0.218 159 A C 2.367 179.871 177.584 -0.132 0.000 1.175 159 A CA 1.142 53.079 52.037 -0.167 0.000 0.628 159 A CB -0.331 18.572 19.000 -0.161 0.000 0.814 159 A HN 0.371 nan 8.150 nan 0.000 0.444 160 I N -0.776 119.714 120.570 -0.134 0.000 2.179 160 I HA -0.283 3.887 4.170 0.001 0.000 0.242 160 I C 2.693 178.758 176.117 -0.086 0.000 1.088 160 I CA 1.377 62.609 61.300 -0.113 0.000 1.357 160 I CB -0.312 37.604 38.000 -0.141 0.000 1.051 160 I HN 0.278 nan 8.210 nan 0.000 0.409 161 R N -0.026 120.422 120.500 -0.086 0.000 2.139 161 R HA -0.145 4.195 4.340 0.001 0.000 0.243 161 R C 2.225 178.493 176.300 -0.054 0.000 1.145 161 R CA 1.200 57.265 56.100 -0.057 0.000 0.976 161 R CB -0.385 29.889 30.300 -0.044 0.000 0.866 161 R HN 0.271 nan 8.270 nan 0.000 0.449 162 V N 1.094 120.961 119.914 -0.078 0.000 2.346 162 V HA -0.161 3.960 4.120 0.001 0.000 0.244 162 V C 2.215 178.268 176.094 -0.068 0.000 1.037 162 V CA 1.374 63.629 62.300 -0.075 0.000 1.029 162 V CB -0.273 31.486 31.823 -0.106 0.000 0.663 162 V HN 0.262 nan 8.190 nan 0.000 0.454 163 L N -0.138 121.043 121.223 -0.071 0.000 2.127 163 L HA -0.204 4.136 4.340 0.001 0.000 0.211 163 L C 2.247 179.087 176.870 -0.049 0.000 1.089 163 L CA 1.442 56.246 54.840 -0.061 0.000 0.757 163 L CB -0.716 41.311 42.059 -0.053 0.000 0.899 163 L HN 0.344 nan 8.230 nan 0.000 0.434 164 D N 0.160 120.534 120.400 -0.042 0.000 2.144 164 D HA -0.106 4.534 4.640 0.001 0.000 0.200 164 D C 2.237 178.518 176.300 -0.032 0.000 0.978 164 D CA 1.385 55.367 54.000 -0.031 0.000 0.833 164 D CB 0.076 40.860 40.800 -0.026 0.000 0.961 164 D HN 0.288 nan 8.370 nan 0.000 0.470 165 A N 0.391 123.190 122.820 -0.034 0.000 1.968 165 A HA -0.041 4.279 4.320 0.001 0.000 0.217 165 A C 2.221 179.775 177.584 -0.050 0.000 1.169 165 A CA 0.519 52.538 52.037 -0.030 0.000 0.638 165 A CB -0.588 18.401 19.000 -0.018 0.000 0.812 165 A HN 0.217 nan 8.150 nan 0.000 0.446 166 L N -1.100 120.079 121.223 -0.073 0.000 2.456 166 L HA -0.132 4.208 4.340 0.001 0.000 0.224 166 L C 2.358 179.165 176.870 -0.106 0.000 1.148 166 L CA 1.387 56.155 54.840 -0.120 0.000 0.825 166 L CB -0.186 41.793 42.059 -0.133 0.000 0.937 166 L HN 0.450 nan 8.230 nan 0.000 0.450 167 E N -0.164 119.998 120.200 -0.062 0.000 2.206 167 E HA -0.080 4.270 4.350 0.001 0.000 0.195 167 E C 2.153 178.738 176.600 -0.025 0.000 0.935 167 E CA 0.158 56.534 56.400 -0.041 0.000 0.875 167 E CB 0.156 29.839 29.700 -0.029 0.000 0.841 167 E HN 0.129 nan 8.360 nan 0.000 0.477 168 R N 0.387 120.874 120.500 -0.022 0.000 2.127 168 R HA -0.087 4.253 4.340 0.001 0.000 0.238 168 R C 0.748 177.047 176.300 -0.002 0.000 1.134 168 R CA 1.826 57.920 56.100 -0.010 0.000 0.975 168 R CB -0.155 30.140 30.300 -0.008 0.000 0.865 168 R HN 0.057 nan 8.270 nan 0.000 0.447 169 N N 0.574 119.265 118.700 -0.014 0.000 2.336 169 N HA -0.037 4.704 4.740 0.001 0.000 0.189 169 N C -0.539 174.973 175.510 0.002 0.000 1.113 169 N CA 0.152 53.201 53.050 -0.001 0.000 0.858 169 N CB 0.270 38.748 38.487 -0.015 0.000 0.970 169 N HN 0.211 nan 8.380 nan 0.000 0.471 170 N N 0.811 119.505 118.700 -0.010 0.000 2.686 170 N HA -0.245 4.496 4.740 0.001 0.000 0.261 170 N C -0.757 174.729 175.510 -0.040 0.000 1.001 170 N CA 0.579 53.642 53.050 0.022 0.000 0.764 170 N CB -1.045 37.503 38.487 0.101 0.000 0.898 170 N HN 0.295 nan 8.380 nan 0.000 0.544 171 A N 2.319 124.946 122.820 -0.322 0.000 3.118 171 A HA 0.101 4.421 4.320 0.001 0.000 0.256 171 A C 1.550 178.623 177.584 -0.852 0.000 1.667 171 A CA 0.078 51.513 52.037 -1.004 0.000 1.338 171 A CB -0.597 17.750 19.000 -1.088 0.000 1.127 171 A HN 0.674 nan 8.150 nan 0.000 0.634 172 H N -1.277 117.641 119.070 -0.254 0.000 2.518 172 H HA -0.209 4.347 4.556 0.001 0.000 0.294 172 H C 1.265 176.585 175.328 -0.013 0.000 1.083 172 H CA 1.608 57.616 56.048 -0.067 0.000 1.264 172 H CB -0.350 29.457 29.762 0.075 0.000 1.370 172 H HN 0.936 nan 8.280 nan 0.000 0.560 173 W N 0.574 121.621 121.300 -0.422 0.000 3.290 173 W HA 0.366 5.026 4.660 0.001 0.000 0.287 173 W C -0.152 176.312 176.519 -0.092 0.000 1.288 173 W CA -1.177 56.021 57.345 -0.246 0.000 1.725 173 W CB -0.609 28.634 29.460 -0.361 0.000 1.103 173 W HN 0.137 nan 8.180 nan 0.000 0.670 174 C N 4.906 123.918 119.300 -0.481 0.000 2.271 174 C HA 0.534 4.994 4.460 0.001 0.000 0.323 174 C C 0.615 175.507 174.990 -0.163 0.000 1.245 174 C CA -1.137 57.694 59.018 -0.312 0.000 1.548 174 C CB -0.278 27.127 27.740 -0.559 0.000 2.214 174 C HN 0.159 nan 8.230 nan 0.000 0.477 175 R N 2.789 123.242 120.500 -0.079 0.000 2.652 175 R HA 0.595 4.935 4.340 0.001 0.000 0.271 175 R C 0.304 176.514 176.300 -0.151 0.000 1.129 175 R CA -0.024 55.986 56.100 -0.150 0.000 1.200 175 R CB 0.574 30.672 30.300 -0.336 0.000 1.146 175 R HN 0.865 nan 8.270 nan 0.000 0.581 176 T N -2.779 111.675 114.554 -0.167 0.000 2.952 176 T HA 0.553 4.904 4.350 0.001 0.000 0.305 176 T C -0.263 174.393 174.700 -0.072 0.000 1.064 176 T CA -0.927 61.125 62.100 -0.079 0.000 1.008 176 T CB 1.369 70.204 68.868 -0.056 0.000 1.078 176 T HN 0.380 nan 8.240 nan 0.000 0.459 177 V N -0.247 119.675 119.914 0.013 0.000 2.769 177 V HA 1.017 5.138 4.120 0.001 0.000 0.312 177 V C 0.406 176.514 176.094 0.023 0.000 1.061 177 V CA -0.793 61.535 62.300 0.047 0.000 0.931 177 V CB 1.493 33.403 31.823 0.145 0.000 1.010 177 V HN 1.308 nan 8.190 nan 0.000 0.433 178 G N 2.268 111.068 108.800 -0.001 0.000 2.377 178 G HA2 0.697 4.658 3.960 0.001 0.000 0.299 178 G HA3 0.697 4.658 3.960 0.001 0.000 0.299 178 G C -1.032 173.845 174.900 -0.039 0.000 1.150 178 G CA -0.585 44.498 45.100 -0.029 0.000 0.847 178 G HN 1.101 nan 8.290 nan 0.000 0.501 179 I N 0.194 120.731 120.570 -0.055 0.000 2.752 179 I HA 0.645 4.815 4.170 0.001 0.000 0.295 179 I C -0.173 175.915 176.117 -0.049 0.000 1.219 179 I CA -0.263 60.994 61.300 -0.072 0.000 1.030 179 I CB 2.183 40.116 38.000 -0.112 0.000 1.259 179 I HN 1.192 nan 8.210 nan 0.000 0.423 180 G N 4.336 113.115 108.800 -0.034 0.000 2.768 180 G HA2 0.402 4.362 3.960 0.001 0.000 0.666 180 G HA3 0.402 4.362 3.960 0.001 0.000 0.666 180 G C 0.358 175.322 174.900 0.105 0.000 1.162 180 G CA -0.366 44.737 45.100 0.006 0.000 1.226 180 G HN 1.835 nan 8.290 nan 0.000 0.535 181 G N -0.691 108.151 108.800 0.070 0.000 2.132 181 G HA2 0.006 3.966 3.960 0.001 0.000 0.234 181 G HA3 0.006 3.966 3.960 0.001 0.000 0.234 181 G C 0.326 175.274 174.900 0.079 0.000 0.989 181 G CA 0.344 45.538 45.100 0.158 0.000 0.676 181 G HN 1.553 nan 8.290 nan 0.000 0.522 182 L N 2.108 123.267 121.223 -0.106 0.000 2.313 182 L HA 0.595 4.935 4.340 0.001 0.000 0.282 182 L C 0.669 177.261 176.870 -0.463 0.000 1.092 182 L CA -0.254 54.476 54.840 -0.184 0.000 0.831 182 L CB 0.335 42.319 42.059 -0.126 0.000 1.159 182 L HN 0.316 nan 8.230 nan 0.000 0.442 183 H N 3.564 122.557 119.070 -0.128 0.000 2.960 183 H HA 0.296 4.852 4.556 0.001 0.000 0.338 183 H C -1.904 173.353 175.328 -0.119 0.000 1.261 183 H CA -1.468 54.515 56.048 -0.109 0.000 1.136 183 H CB 1.422 31.118 29.762 -0.109 0.000 1.875 183 H HN 0.179 nan 8.280 nan 0.000 0.550 184 P HA -0.136 nan 4.420 nan 0.000 0.221 184 P C 0.608 177.881 177.300 -0.046 0.000 1.145 184 P CA 1.663 64.752 63.100 -0.017 0.000 0.795 184 P CB -0.026 31.674 31.700 -0.000 0.000 0.775 185 D N -1.657 118.715 120.400 -0.045 0.000 2.349 185 D HA -0.079 4.561 4.640 0.001 0.000 0.224 185 D C 0.933 177.155 176.300 -0.130 0.000 1.029 185 D CA 0.336 54.291 54.000 -0.076 0.000 0.879 185 D CB -0.738 40.010 40.800 -0.086 0.000 0.906 185 D HN 0.178 nan 8.370 nan 0.000 0.528 186 N N -0.367 118.229 118.700 -0.173 0.000 1.958 186 N HA 0.005 4.745 4.740 0.001 0.000 0.223 186 N C 0.663 176.030 175.510 -0.238 0.000 1.395 186 N CA -0.294 52.604 53.050 -0.253 0.000 0.737 186 N CB -0.883 37.328 38.487 -0.460 0.000 1.155 186 N HN 0.235 nan 8.380 nan 0.000 0.529 187 I N 1.722 122.167 120.570 -0.209 0.000 2.233 187 I HA -0.176 3.995 4.170 0.001 0.000 0.243 187 I C 2.198 178.117 176.117 -0.330 0.000 1.093 187 I CA 1.397 62.574 61.300 -0.206 0.000 1.380 187 I CB 0.063 37.974 38.000 -0.149 0.000 1.067 187 I HN 0.233 nan 8.210 nan 0.000 0.413 188 E N 1.074 121.003 120.200 -0.453 0.000 2.077 188 E HA -0.305 4.045 4.350 0.001 0.000 0.193 188 E C 2.190 178.270 176.600 -0.867 0.000 0.989 188 E CA 1.075 56.996 56.400 -0.797 0.000 0.800 188 E CB -0.545 28.651 29.700 -0.841 0.000 0.746 188 E HN 0.444 nan 8.360 nan 0.000 0.452 189 R N 1.501 121.576 120.500 -0.709 0.000 2.105 189 R HA -0.140 4.200 4.340 0.001 0.000 0.239 189 R C 2.280 178.491 176.300 -0.148 0.000 1.135 189 R CA 1.394 57.312 56.100 -0.302 0.000 0.967 189 R CB -0.245 29.987 30.300 -0.113 0.000 0.861 189 R HN 0.087 nan 8.270 nan 0.000 0.442 190 V N 0.982 120.802 119.914 -0.156 0.000 2.261 190 V HA -0.232 3.888 4.120 0.001 0.000 0.246 190 V C 2.260 178.274 176.094 -0.133 0.000 1.047 190 V CA 1.390 63.646 62.300 -0.073 0.000 1.015 190 V CB -0.455 31.368 31.823 -0.001 0.000 0.642 190 V HN 0.286 nan 8.190 nan 0.000 0.446 191 L N -0.921 120.157 121.223 -0.241 0.000 2.079 191 L HA -0.208 4.133 4.340 0.001 0.000 0.210 191 L C 2.196 178.988 176.870 -0.131 0.000 1.081 191 L CA 1.976 56.671 54.840 -0.241 0.000 0.752 191 L CB -1.224 40.548 42.059 -0.477 0.000 0.896 191 L HN 0.506 nan 8.230 nan 0.000 0.433 192 Y N 0.526 120.621 120.300 -0.341 0.000 2.220 192 Y HA -0.244 4.306 4.550 0.001 0.000 0.291 192 Y C 2.331 178.181 175.900 -0.082 0.000 1.129 192 Y CA 1.336 59.374 58.100 -0.103 0.000 1.161 192 Y CB 0.287 38.743 38.460 -0.006 0.000 0.997 192 Y HN 0.431 nan 8.280 nan 0.000 0.522 193 Q N -1.603 118.057 119.800 -0.233 0.000 2.282 193 Q HA 0.167 4.508 4.340 0.001 0.000 0.206 193 Q C 0.172 176.013 176.000 -0.265 0.000 0.878 193 Q CA -0.037 55.535 55.803 -0.385 0.000 0.944 193 Q CB -0.010 28.494 28.738 -0.391 0.000 1.100 193 Q HN 0.236 nan 8.270 nan 0.000 0.509 194 C N 3.126 122.327 119.300 -0.164 0.000 2.400 194 C HA 0.469 4.929 4.460 0.001 0.000 0.457 194 C C 0.214 175.151 174.990 -0.088 0.000 1.020 194 C CA -0.799 58.145 59.018 -0.125 0.000 1.258 194 C CB -1.443 26.242 27.740 -0.091 0.000 1.532 194 C HN 0.381 nan 8.230 nan 0.000 0.537 195 V N 0.972 120.825 119.914 -0.102 0.000 2.925 195 V HA 0.687 4.808 4.120 0.001 0.000 0.311 195 V C 0.065 176.171 176.094 0.020 0.000 1.104 195 V CA -0.563 61.722 62.300 -0.024 0.000 0.954 195 V CB 1.514 33.336 31.823 -0.001 0.000 1.022 195 V HN 0.428 nan 8.190 nan 0.000 0.427 196 S N 2.231 117.959 115.700 0.048 0.000 2.559 196 S HA 0.085 4.556 4.470 0.001 0.000 0.282 196 S C 1.417 176.095 174.600 0.131 0.000 1.336 196 S CA 0.584 58.814 58.200 0.049 0.000 1.037 196 S CB 0.885 64.102 63.200 0.027 0.000 0.853 196 S HN 1.032 nan 8.310 nan 0.000 0.523 197 S N 2.410 118.159 115.700 0.081 0.000 2.423 197 S HA -0.116 4.354 4.470 0.001 0.000 0.231 197 S C 1.571 176.128 174.600 -0.071 0.000 1.014 197 S CA 1.387 59.636 58.200 0.082 0.000 0.965 197 S CB -0.549 62.660 63.200 0.014 0.000 0.785 197 S HN 0.922 nan 8.310 nan 0.000 0.495 198 N N 0.564 119.233 118.700 -0.051 0.000 2.398 198 N HA 0.165 4.905 4.740 0.001 0.000 0.188 198 N C 1.027 176.492 175.510 -0.075 0.000 1.122 198 N CA 0.904 53.896 53.050 -0.097 0.000 0.866 198 N CB -0.455 37.998 38.487 -0.058 0.000 0.970 198 N HN 0.296 nan 8.380 nan 0.000 0.462 199 G N 0.232 109.040 108.800 0.014 0.000 2.184 199 G HA2 -0.380 3.581 3.960 0.001 0.000 0.264 199 G HA3 -0.380 3.581 3.960 0.001 0.000 0.264 199 G C 0.930 175.875 174.900 0.075 0.000 0.975 199 G CA 0.643 45.807 45.100 0.106 0.000 0.642 199 G HN 0.483 nan 8.290 nan 0.000 0.536 200 K N -0.471 119.952 120.400 0.038 0.000 2.361 200 K HA 0.124 4.445 4.320 0.001 0.000 0.196 200 K C 1.255 177.876 176.600 0.035 0.000 1.039 200 K CA 0.287 56.592 56.287 0.030 0.000 1.001 200 K CB 0.296 32.803 32.500 0.012 0.000 0.795 200 K HN 0.375 nan 8.250 nan 0.000 0.495 201 R N 0.823 121.345 120.500 0.036 0.000 2.628 201 R HA 0.182 4.522 4.340 0.001 0.000 0.288 201 R C -1.129 175.189 176.300 0.029 0.000 0.980 201 R CA -0.251 55.864 56.100 0.025 0.000 0.891 201 R CB 1.753 32.053 30.300 0.001 0.000 1.188 201 R HN 0.021 nan 8.270 nan 0.000 0.450 202 S N 3.546 119.263 115.700 0.029 0.000 2.811 202 S HA 0.514 4.984 4.470 0.001 0.000 0.311 202 S C -0.242 174.366 174.600 0.013 0.000 1.152 202 S CA -0.987 57.227 58.200 0.024 0.000 0.864 202 S CB 0.829 64.060 63.200 0.052 0.000 1.226 202 S HN 0.467 nan 8.310 nan 0.000 0.541 203 L N 1.654 122.882 121.223 0.008 0.000 2.490 203 L HA 0.191 4.531 4.340 0.001 0.000 0.274 203 L C 0.714 177.602 176.870 0.030 0.000 1.201 203 L CA -0.107 54.736 54.840 0.004 0.000 0.869 203 L CB 0.133 42.191 42.059 -0.003 0.000 1.123 203 L HN 0.755 nan 8.230 nan 0.000 0.484 204 D N 1.960 122.373 120.400 0.022 0.000 2.349 204 D HA 0.138 4.778 4.640 0.001 0.000 0.215 204 D C 0.741 177.106 176.300 0.109 0.000 1.016 204 D CA 0.522 54.559 54.000 0.063 0.000 0.870 204 D CB 0.950 41.773 40.800 0.039 0.000 0.917 204 D HN 0.770 nan 8.370 nan 0.000 0.524 205 G N 0.090 108.944 108.800 0.089 0.000 2.349 205 G HA2 0.433 4.394 3.960 0.001 0.000 0.294 205 G HA3 0.433 4.394 3.960 0.001 0.000 0.294 205 G C -1.827 173.123 174.900 0.083 0.000 1.380 205 G CA -0.780 44.388 45.100 0.113 0.000 0.811 205 G HN 0.008 nan 8.290 nan 0.000 0.519 206 I N -0.238 120.380 120.570 0.081 0.000 2.509 206 I HA 0.440 4.610 4.170 0.001 0.000 0.293 206 I C -0.515 175.623 176.117 0.034 0.000 1.020 206 I CA -0.655 60.665 61.300 0.034 0.000 1.088 206 I CB 2.189 40.188 38.000 -0.001 0.000 1.267 206 I HN 0.479 nan 8.210 nan 0.000 0.430 207 C N 6.453 125.734 119.300 -0.033 0.000 2.329 207 C HA 0.697 5.158 4.460 0.001 0.000 0.329 207 C C -0.002 174.909 174.990 -0.130 0.000 1.275 207 C CA -0.439 58.511 59.018 -0.112 0.000 1.726 207 C CB 0.902 28.500 27.740 -0.236 0.000 2.291 207 C HN 0.520 nan 8.230 nan 0.000 0.514 208 V N 3.952 123.790 119.914 -0.127 0.000 2.914 208 V HA 0.868 4.989 4.120 0.001 0.000 0.314 208 V C -0.399 175.618 176.094 -0.128 0.000 1.084 208 V CA -0.409 61.802 62.300 -0.148 0.000 0.963 208 V CB 1.512 33.246 31.823 -0.148 0.000 1.025 208 V HN 0.591 nan 8.190 nan 0.000 0.432 209 V N 1.830 121.670 119.914 -0.124 0.000 3.444 209 V HA 0.070 4.190 4.120 0.001 0.000 0.210 209 V C 2.494 178.555 176.094 -0.055 0.000 1.217 209 V CA 1.337 63.587 62.300 -0.082 0.000 1.302 209 V CB 0.090 31.869 31.823 -0.073 0.000 1.341 209 V HN 1.084 nan 8.190 nan 0.000 0.522 210 S N 0.596 116.274 115.700 -0.036 0.000 2.419 210 S HA -0.274 4.196 4.470 0.001 0.000 0.233 210 S C 1.545 176.170 174.600 0.042 0.000 1.016 210 S CA 2.169 60.383 58.200 0.023 0.000 0.974 210 S CB -0.575 62.677 63.200 0.085 0.000 0.786 210 S HN 0.610 nan 8.310 nan 0.000 0.492 211 D N 0.740 121.127 120.400 -0.022 0.000 2.219 211 D HA 0.067 4.707 4.640 0.001 0.000 0.205 211 D C 1.582 177.884 176.300 0.003 0.000 0.970 211 D CA 1.205 55.213 54.000 0.013 0.000 0.851 211 D CB -0.070 40.655 40.800 -0.124 0.000 0.943 211 D HN 0.588 nan 8.370 nan 0.000 0.488 212 I N -0.673 119.884 120.570 -0.023 0.000 3.132 212 I HA -0.060 4.110 4.170 0.001 0.000 0.255 212 I C 1.772 177.880 176.117 -0.014 0.000 1.118 212 I CA -0.216 61.072 61.300 -0.020 0.000 1.463 212 I CB 0.109 38.089 38.000 -0.033 0.000 1.356 212 I HN -0.056 nan 8.210 nan 0.000 0.463 213 I N 1.904 122.464 120.570 -0.017 0.000 2.118 213 I HA -0.286 3.885 4.170 0.001 0.000 0.241 213 I C 2.488 178.605 176.117 -0.001 0.000 1.070 213 I CA 1.975 63.269 61.300 -0.011 0.000 1.327 213 I CB -1.400 36.592 38.000 -0.014 0.000 1.034 213 I HN 0.187 nan 8.210 nan 0.000 0.405 214 A N -0.045 122.779 122.820 0.006 0.000 2.259 214 A HA 0.051 4.371 4.320 0.001 0.000 0.208 214 A C 1.291 178.882 177.584 0.011 0.000 1.201 214 A CA 0.248 52.292 52.037 0.011 0.000 0.824 214 A CB -0.473 18.537 19.000 0.017 0.000 0.838 214 A HN 0.364 nan 8.150 nan 0.000 0.485 215 S N -0.436 115.270 115.700 0.010 0.000 2.545 215 S HA 0.406 4.877 4.470 0.001 0.000 0.275 215 S C 1.049 175.652 174.600 0.005 0.000 1.299 215 S CA -0.629 57.576 58.200 0.009 0.000 1.048 215 S CB 0.349 63.554 63.200 0.008 0.000 0.938 215 S HN 0.383 nan 8.310 nan 0.000 0.496 216 L N 2.418 123.643 121.223 0.004 0.000 2.275 216 L HA 0.113 4.453 4.340 0.001 0.000 0.215 216 L C 0.695 177.568 176.870 0.004 0.000 1.119 216 L CA 0.815 55.657 54.840 0.004 0.000 0.790 216 L CB -0.114 41.946 42.059 0.001 0.000 0.919 216 L HN 0.618 nan 8.230 nan 0.000 0.443 217 D N -0.541 119.860 120.400 0.003 0.000 2.400 217 D HA 0.284 4.924 4.640 0.001 0.000 0.272 217 D C 0.718 177.018 176.300 -0.000 0.000 1.220 217 D CA -0.041 53.961 54.000 0.002 0.000 0.897 217 D CB 1.415 42.216 40.800 0.002 0.000 1.134 217 D HN 0.013 nan 8.370 nan 0.000 0.507 218 A N 2.357 125.176 122.820 -0.002 0.000 2.019 218 A HA 0.059 4.380 4.320 0.001 0.000 0.219 218 A C 2.106 179.682 177.584 -0.013 0.000 1.164 218 A CA 1.655 53.687 52.037 -0.009 0.000 0.644 218 A CB -0.184 18.808 19.000 -0.014 0.000 0.805 218 A HN 0.530 nan 8.150 nan 0.000 0.449 219 A N 0.053 122.867 122.820 -0.010 0.000 1.877 219 A HA -0.159 4.162 4.320 0.001 0.000 0.216 219 A C 2.136 179.716 177.584 -0.007 0.000 1.186 219 A CA 1.944 53.974 52.037 -0.010 0.000 0.620 219 A CB -0.441 18.557 19.000 -0.004 0.000 0.822 219 A HN 0.545 nan 8.150 nan 0.000 0.443 220 K N -0.284 120.114 120.400 -0.004 0.000 2.001 220 K HA -0.107 4.214 4.320 0.001 0.000 0.208 220 K C 2.256 178.855 176.600 -0.003 0.000 1.048 220 K CA 1.564 57.850 56.287 -0.002 0.000 0.932 220 K CB -0.253 32.247 32.500 -0.000 0.000 0.715 220 K HN 0.385 nan 8.250 nan 0.000 0.437 221 S N 0.281 115.980 115.700 -0.003 0.000 2.374 221 S HA -0.159 4.311 4.470 0.001 0.000 0.227 221 S C 1.870 176.466 174.600 -0.007 0.000 1.037 221 S CA 2.027 60.227 58.200 -0.001 0.000 1.024 221 S CB -0.472 62.729 63.200 0.001 0.000 0.861 221 S HN 0.484 nan 8.310 nan 0.000 0.456 222 T N 1.478 116.024 114.554 -0.013 0.000 2.777 222 T HA -0.041 4.309 4.350 0.001 0.000 0.266 222 T C 1.809 176.502 174.700 -0.011 0.000 1.040 222 T CA 0.998 63.088 62.100 -0.017 0.000 1.141 222 T CB -0.163 68.689 68.868 -0.026 0.000 0.868 222 T HN 0.340 nan 8.240 nan 0.000 0.444 223 K N 0.662 121.057 120.400 -0.008 0.000 2.103 223 K HA -0.059 4.261 4.320 0.001 0.000 0.207 223 K C 2.196 178.796 176.600 0.000 0.000 1.048 223 K CA 1.124 57.409 56.287 -0.003 0.000 0.930 223 K CB -0.289 32.211 32.500 -0.001 0.000 0.716 223 K HN 0.346 nan 8.250 nan 0.000 0.444 224 I N 0.980 121.549 120.570 -0.001 0.000 2.163 224 I HA -0.306 3.864 4.170 0.001 0.000 0.240 224 I C 2.223 178.340 176.117 -0.000 0.000 1.081 224 I CA 1.032 62.333 61.300 0.001 0.000 1.353 224 I CB -0.225 37.775 38.000 0.001 0.000 1.054 224 I HN 0.182 nan 8.210 nan 0.000 0.407 225 L N -0.016 121.203 121.223 -0.007 0.000 2.079 225 L HA -0.217 4.124 4.340 0.001 0.000 0.210 225 L C 2.795 179.665 176.870 -0.000 0.000 1.081 225 L CA 1.088 55.921 54.840 -0.012 0.000 0.752 225 L CB -0.683 41.362 42.059 -0.023 0.000 0.896 225 L HN 0.267 nan 8.230 nan 0.000 0.433 226 R N 0.469 120.971 120.500 0.003 0.000 2.073 226 R HA -0.102 4.238 4.340 0.001 0.000 0.234 226 R C 2.256 178.569 176.300 0.021 0.000 1.134 226 R CA 1.471 57.577 56.100 0.011 0.000 0.952 226 R CB -1.226 29.078 30.300 0.005 0.000 0.850 226 R HN 0.401 nan 8.270 nan 0.000 0.433 227 G N 1.176 109.987 108.800 0.018 0.000 2.529 227 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 227 G HA3 -0.266 3.695 3.960 0.001 0.000 0.219 227 G C 1.353 176.280 174.900 0.044 0.000 1.177 227 G CA 0.798 45.913 45.100 0.025 0.000 0.773 227 G HN 0.203 nan 8.290 nan 0.000 0.573 228 L N 0.571 121.819 121.223 0.042 0.000 2.046 228 L HA 0.077 4.418 4.340 0.001 0.000 0.208 228 L C 2.877 179.822 176.870 0.124 0.000 1.077 228 L CA 0.973 55.854 54.840 0.067 0.000 0.747 228 L CB -0.723 41.340 42.059 0.007 0.000 0.896 228 L HN 0.251 nan 8.230 nan 0.000 0.432 229 I N 0.112 120.732 120.570 0.084 0.000 2.252 229 I HA -0.240 3.930 4.170 0.001 0.000 0.245 229 I C 1.137 177.337 176.117 0.139 0.000 1.102 229 I CA 1.357 62.725 61.300 0.113 0.000 1.385 229 I CB -0.380 37.657 38.000 0.062 0.000 1.064 229 I HN 0.378 nan 8.210 nan 0.000 0.414 230 D N 0.086 120.536 120.400 0.083 0.000 2.358 230 D HA 0.051 4.692 4.640 0.001 0.000 0.224 230 D C 0.585 176.895 176.300 0.017 0.000 1.123 230 D CA -0.206 53.824 54.000 0.049 0.000 0.833 230 D CB -0.093 40.725 40.800 0.030 0.000 0.946 230 D HN 0.156 nan 8.370 nan 0.000 0.505 231 K N -0.172 120.246 120.400 0.030 0.000 2.155 231 K HA 0.393 4.713 4.320 0.001 0.000 0.237 231 K C 0.529 176.980 176.600 -0.248 0.000 1.040 231 K CA -0.014 56.246 56.287 -0.045 0.000 0.912 231 K CB 0.751 33.270 32.500 0.032 0.000 1.137 231 K HN 0.046 nan 8.250 nan 0.000 0.498 232 T N -2.701 111.622 114.554 -0.384 0.000 3.080 232 T HA 0.213 4.563 4.350 0.001 0.000 0.280 232 T C -0.686 173.614 174.700 -0.667 0.000 0.926 232 T CA -0.523 61.188 62.100 -0.649 0.000 0.883 232 T CB 0.224 68.911 68.868 -0.302 0.000 1.194 232 T HN 0.392 nan 8.240 nan 0.000 0.541 233 D N 1.470 121.647 120.400 -0.371 0.000 2.278 233 D HA 0.318 4.958 4.640 0.001 0.000 0.245 233 D C -1.645 174.721 176.300 0.110 0.000 1.052 233 D CA -0.424 53.494 54.000 -0.138 0.000 0.834 233 D CB 1.792 42.550 40.800 -0.069 0.000 1.194 233 D HN 0.128 nan 8.370 nan 0.000 0.481 234 Y N 2.382 122.677 120.300 -0.008 0.000 2.854 234 Y HA 0.160 4.710 4.550 0.000 0.000 0.330 234 Y C -0.209 175.669 175.900 -0.036 0.000 1.037 234 Y CA -0.967 57.151 58.100 0.030 0.000 1.263 234 Y CB 0.408 38.822 38.460 -0.077 0.000 1.120 234 Y HN 0.008 nan 8.280 nan 0.000 0.532 235 K N 6.604 126.958 120.400 -0.076 0.000 2.083 235 K HA 0.024 4.345 4.320 0.001 0.000 0.246 235 K C 0.473 176.849 176.600 -0.374 0.000 1.160 235 K CA 0.009 56.141 56.287 -0.259 0.000 1.060 235 K CB -0.685 31.732 32.500 -0.140 0.000 1.417 235 K HN 0.744 nan 8.250 nan 0.000 0.329 236 F N 0.244 119.824 119.950 -0.616 0.000 2.780 236 F HA 0.135 4.663 4.527 0.001 0.000 0.299 236 F C 0.446 176.106 175.800 -0.233 0.000 1.146 236 F CA -0.565 57.051 58.000 -0.640 0.000 1.428 236 F CB 0.260 38.672 39.000 -0.979 0.000 1.115 236 F HN -0.049 nan 8.300 nan 0.000 0.583 237 V N 1.150 120.757 119.914 -0.512 0.000 2.932 237 V HA 0.350 4.471 4.120 0.001 0.000 0.307 237 V C -0.946 175.011 176.094 -0.228 0.000 1.147 237 V CA -0.970 61.178 62.300 -0.254 0.000 0.951 237 V CB 1.884 33.572 31.823 -0.225 0.000 1.031 237 V HN 0.119 nan 8.190 nan 0.000 0.426 238 N N 5.302 123.938 118.700 -0.106 0.000 3.210 238 N HA 0.382 5.123 4.740 0.001 0.000 0.314 238 N C -0.681 174.790 175.510 -0.065 0.000 1.291 238 N CA 0.316 53.315 53.050 -0.084 0.000 1.202 238 N CB -0.824 37.630 38.487 -0.056 0.000 1.475 238 N HN 0.616 nan 8.380 nan 0.000 0.554 239 I N -1.518 118.991 120.570 -0.101 0.000 3.095 239 I HA 0.401 4.571 4.170 0.001 0.000 0.310 239 I C 0.791 176.853 176.117 -0.093 0.000 1.196 239 I CA -1.660 59.603 61.300 -0.062 0.000 0.985 239 I CB 1.950 39.928 38.000 -0.035 0.000 1.250 239 I HN 0.056 nan 8.210 nan 0.000 0.446 240 G N 2.029 110.801 108.800 -0.047 0.000 2.491 240 G HA2 0.419 4.380 3.960 0.001 0.000 0.242 240 G HA3 0.419 4.380 3.960 0.001 0.000 0.242 240 G C 0.121 174.984 174.900 -0.062 0.000 1.266 240 G CA -0.173 44.899 45.100 -0.047 0.000 0.844 240 G HN 0.594 nan 8.290 nan 0.000 0.571 241 L N 1.339 122.519 121.223 -0.072 0.000 2.906 241 L HA 0.151 4.491 4.340 0.001 0.000 0.255 241 L C 1.012 177.870 176.870 -0.020 0.000 1.166 241 L CA -0.189 54.617 54.840 -0.057 0.000 0.977 241 L CB 0.246 42.243 42.059 -0.104 0.000 1.313 241 L HN 0.368 nan 8.230 nan 0.000 0.549 242 S N 0.636 116.326 115.700 -0.018 0.000 2.558 242 S HA -0.005 4.465 4.470 0.001 0.000 0.291 242 S C 0.577 175.165 174.600 -0.019 0.000 1.306 242 S CA 0.168 58.363 58.200 -0.008 0.000 1.056 242 S CB 0.433 63.635 63.200 0.004 0.000 0.836 242 S HN 0.155 nan 8.310 nan 0.000 0.504 243 T N 5.305 119.848 114.554 -0.018 0.000 2.834 243 T HA 0.148 4.498 4.350 0.001 0.000 0.298 243 T C 0.098 174.786 174.700 -0.020 0.000 0.966 243 T CA -0.251 61.821 62.100 -0.046 0.000 1.141 243 T CB 0.113 68.963 68.868 -0.030 0.000 0.905 243 T HN 0.283 nan 8.240 nan 0.000 0.535 244 K N 3.767 124.148 120.400 -0.033 0.000 2.307 244 K HA 0.350 4.670 4.320 0.001 0.000 0.263 244 K C 0.463 177.142 176.600 0.131 0.000 0.973 244 K CA -0.692 55.636 56.287 0.068 0.000 0.846 244 K CB 1.550 34.064 32.500 0.024 0.000 1.100 244 K HN 0.396 nan 8.250 nan 0.000 0.438 245 N N 0.290 119.083 118.700 0.155 0.000 2.322 245 N HA 0.014 4.755 4.740 0.001 0.000 0.181 245 N C -0.330 175.355 175.510 0.293 0.000 1.088 245 N CA 0.164 53.333 53.050 0.199 0.000 0.885 245 N CB 0.645 39.210 38.487 0.130 0.000 1.013 245 N HN 0.309 nan 8.380 nan 0.000 0.472 246 S N 1.931 117.780 115.700 0.249 0.000 2.499 246 S HA 0.202 4.673 4.470 0.001 0.000 0.275 246 S C 0.322 175.063 174.600 0.235 0.000 1.257 246 S CA -0.600 57.743 58.200 0.238 0.000 1.050 246 S CB 0.934 64.235 63.200 0.168 0.000 0.937 246 S HN 0.071 nan 8.310 nan 0.000 0.490 247 L N 3.069 124.388 121.223 0.160 0.000 2.558 247 L HA -0.022 4.318 4.340 0.001 0.000 0.301 247 L C 1.113 178.007 176.870 0.040 0.000 1.267 247 L CA 0.956 55.822 54.840 0.043 0.000 0.854 247 L CB -0.461 41.580 42.059 -0.030 0.000 1.103 247 L HN 0.605 nan 8.230 nan 0.000 0.522 248 T N 1.988 116.533 114.554 -0.015 0.000 2.769 248 T HA 0.226 4.576 4.350 0.001 0.000 0.293 248 T C 0.534 175.131 174.700 -0.171 0.000 0.931 248 T CA -0.312 61.679 62.100 -0.182 0.000 1.139 248 T CB -0.165 68.611 68.868 -0.154 0.000 0.881 248 T HN 0.802 nan 8.240 nan 0.000 0.532 249 T N 1.211 115.641 114.554 -0.206 0.000 2.868 249 T HA 0.111 4.461 4.350 0.001 0.000 0.292 249 T C 1.713 176.309 174.700 -0.174 0.000 1.028 249 T CA -0.561 61.450 62.100 -0.148 0.000 1.059 249 T CB 0.811 69.606 68.868 -0.120 0.000 0.991 249 T HN 0.409 nan 8.240 nan 0.000 0.531 250 T N 1.321 115.777 114.554 -0.164 0.000 2.778 250 T HA -0.115 4.235 4.350 0.001 0.000 0.269 250 T C 1.306 175.884 174.700 -0.204 0.000 1.050 250 T CA 1.826 63.797 62.100 -0.215 0.000 1.137 250 T CB -0.594 68.149 68.868 -0.209 0.000 0.860 250 T HN 0.704 nan 8.240 nan 0.000 0.468 251 D N 0.612 120.919 120.400 -0.155 0.000 2.183 251 D HA -0.017 4.623 4.640 0.001 0.000 0.203 251 D C 2.187 178.410 176.300 -0.128 0.000 0.969 251 D CA 0.814 54.737 54.000 -0.129 0.000 0.842 251 D CB -0.148 40.594 40.800 -0.096 0.000 0.957 251 D HN 0.506 nan 8.370 nan 0.000 0.484 252 E N 0.091 120.198 120.200 -0.155 0.000 2.046 252 E HA -0.038 4.312 4.350 0.001 0.000 0.190 252 E C 2.236 178.756 176.600 -0.134 0.000 0.982 252 E CA 0.337 56.640 56.400 -0.161 0.000 0.800 252 E CB 0.033 29.559 29.700 -0.291 0.000 0.756 252 E HN 0.238 nan 8.360 nan 0.000 0.449 253 I N 1.201 121.676 120.570 -0.158 0.000 2.208 253 I HA -0.356 3.815 4.170 0.001 0.000 0.245 253 I C 2.750 178.803 176.117 -0.106 0.000 1.097 253 I CA 1.347 62.573 61.300 -0.123 0.000 1.363 253 I CB -0.256 37.626 38.000 -0.197 0.000 1.051 253 I HN 0.207 nan 8.210 nan 0.000 0.413 254 Q N 0.217 119.926 119.800 -0.151 0.000 2.084 254 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 254 Q C 2.347 178.308 176.000 -0.064 0.000 0.978 254 Q CA 2.148 57.880 55.803 -0.118 0.000 0.844 254 Q CB -0.040 28.616 28.738 -0.137 0.000 0.898 254 Q HN 0.347 nan 8.270 nan 0.000 0.426 255 S N -0.151 115.512 115.700 -0.062 0.000 2.368 255 S HA -0.113 4.357 4.470 0.001 0.000 0.225 255 S C 1.885 176.472 174.600 -0.021 0.000 1.030 255 S CA 1.076 59.253 58.200 -0.038 0.000 0.999 255 S CB -0.283 62.895 63.200 -0.035 0.000 0.844 255 S HN 0.425 nan 8.310 nan 0.000 0.459 256 I N 1.838 122.399 120.570 -0.015 0.000 2.069 256 I HA -0.241 3.930 4.170 0.001 0.000 0.237 256 I C 2.287 178.410 176.117 0.009 0.000 1.053 256 I CA 1.714 63.018 61.300 0.007 0.000 1.311 256 I CB -1.484 36.529 38.000 0.021 0.000 1.030 256 I HN 0.350 nan 8.210 nan 0.000 0.398 257 I N 0.685 121.268 120.570 0.023 0.000 2.194 257 I HA -0.310 3.860 4.170 0.001 0.000 0.246 257 I C 2.777 178.895 176.117 0.003 0.000 1.093 257 I CA 1.421 62.741 61.300 0.033 0.000 1.355 257 I CB -0.435 37.612 38.000 0.078 0.000 1.046 257 I HN 0.197 nan 8.210 nan 0.000 0.413 258 S N 0.720 116.415 115.700 -0.009 0.000 2.359 258 S HA -0.197 4.273 4.470 0.001 0.000 0.223 258 S C 1.823 176.406 174.600 -0.029 0.000 1.039 258 S CA 1.554 59.742 58.200 -0.021 0.000 1.042 258 S CB -0.420 62.766 63.200 -0.024 0.000 0.915 258 S HN 0.444 nan 8.310 nan 0.000 0.439 259 N N 0.761 119.444 118.700 -0.029 0.000 2.069 259 N HA -0.122 4.618 4.740 0.001 0.000 0.191 259 N C 2.133 177.595 175.510 -0.079 0.000 1.031 259 N CA 1.895 54.917 53.050 -0.048 0.000 0.852 259 N CB -1.002 37.465 38.487 -0.033 0.000 1.018 259 N HN 0.589 nan 8.380 nan 0.000 0.423 260 T N 0.815 115.336 114.554 -0.055 0.000 2.788 260 T HA -0.029 4.321 4.350 0.001 0.000 0.268 260 T C 2.183 176.851 174.700 -0.053 0.000 1.044 260 T CA 0.651 62.715 62.100 -0.060 0.000 1.139 260 T CB -0.265 68.590 68.868 -0.022 0.000 0.867 260 T HN 0.113 nan 8.240 nan 0.000 0.454 261 L N 0.429 121.630 121.223 -0.036 0.000 2.042 261 L HA -0.038 4.303 4.340 0.001 0.000 0.210 261 L C 2.989 179.838 176.870 -0.036 0.000 1.076 261 L CA 1.889 56.711 54.840 -0.030 0.000 0.749 261 L CB -0.457 41.584 42.059 -0.031 0.000 0.893 261 L HN 0.351 nan 8.230 nan 0.000 0.432 262 K N 0.026 120.397 120.400 -0.048 0.000 2.228 262 K HA -0.065 4.255 4.320 0.001 0.000 0.202 262 K C 1.821 178.378 176.600 -0.072 0.000 1.051 262 K CA 1.001 57.260 56.287 -0.048 0.000 0.960 262 K CB 0.138 32.613 32.500 -0.043 0.000 0.743 262 K HN 0.251 nan 8.250 nan 0.000 0.458 263 A N 1.087 123.827 122.820 -0.132 0.000 2.195 263 A HA 0.039 4.359 4.320 0.001 0.000 0.210 263 A C 0.626 178.134 177.584 -0.126 0.000 1.165 263 A CA 0.255 52.152 52.037 -0.233 0.000 0.806 263 A CB -0.240 18.408 19.000 -0.586 0.000 0.847 263 A HN 0.488 nan 8.150 nan 0.000 0.482 264 R N -0.470 119.992 120.500 -0.064 0.000 2.965 264 R HA -0.138 4.203 4.340 0.001 0.000 0.245 264 R C -2.598 173.713 176.300 0.018 0.000 0.861 264 R CA 0.362 56.457 56.100 -0.009 0.000 0.614 264 R CB -1.544 28.763 30.300 0.012 0.000 1.229 264 R HN 0.240 nan 8.270 nan 0.000 0.503 265 P HA 0.009 nan 4.420 nan 0.000 0.271 265 P C -0.557 176.794 177.300 0.086 0.000 1.216 265 P CA -0.432 62.711 63.100 0.073 0.000 0.776 265 P CB 0.636 32.370 31.700 0.057 0.000 0.881 266 L N 5.253 126.543 121.223 0.112 0.000 2.261 266 L HA 0.312 4.652 4.340 0.001 0.000 0.289 266 L C -0.979 175.960 176.870 0.115 0.000 1.059 266 L CA -0.135 54.770 54.840 0.108 0.000 0.816 266 L CB 0.363 42.487 42.059 0.109 0.000 1.191 266 L HN 0.036 nan 8.230 nan 0.000 0.431 267 V N 6.044 126.018 119.914 0.100 0.000 2.334 267 V HA 0.313 4.433 4.120 0.001 0.000 0.281 267 V C 0.091 176.232 176.094 0.078 0.000 1.016 267 V CA -0.492 61.840 62.300 0.052 0.000 0.832 267 V CB 1.144 32.978 31.823 0.018 0.000 0.999 267 V HN 0.850 nan 8.190 nan 0.000 0.439 268 Q N 4.168 123.989 119.800 0.036 0.000 2.323 268 Q HA 0.253 4.593 4.340 0.001 0.000 0.257 268 Q C -0.812 175.173 176.000 -0.025 0.000 1.022 268 Q CA -0.405 55.440 55.803 0.070 0.000 0.919 268 Q CB 0.357 29.160 28.738 0.109 0.000 1.220 268 Q HN 0.782 nan 8.270 nan 0.000 0.427 269 H N 3.771 122.846 119.070 0.008 0.000 2.562 269 H HA 0.327 4.883 4.556 0.000 0.000 0.314 269 H C -0.623 174.712 175.328 0.011 0.000 1.079 269 H CA -0.137 55.909 56.048 -0.002 0.000 1.349 269 H CB 0.722 30.489 29.762 0.007 0.000 1.432 269 H HN 0.557 nan 8.280 nan 0.000 0.479 270 I N 3.487 124.108 120.570 0.085 0.000 2.359 270 I HA 0.262 4.433 4.170 0.001 0.000 0.284 270 I C 0.268 176.431 176.117 0.077 0.000 1.018 270 I CA -0.099 61.248 61.300 0.078 0.000 1.173 270 I CB 1.047 39.080 38.000 0.054 0.000 1.326 270 I HN 0.561 nan 8.210 nan 0.000 0.462 271 T N 2.966 117.577 114.554 0.095 0.000 2.647 271 T HA 0.373 4.723 4.350 0.001 0.000 0.295 271 T C 0.437 175.196 174.700 0.097 0.000 1.126 271 T CA -0.437 61.717 62.100 0.090 0.000 1.040 271 T CB 1.243 70.182 68.868 0.119 0.000 1.472 271 T HN 0.576 nan 8.240 nan 0.000 0.500 272 N N 0.140 118.914 118.700 0.123 0.000 2.174 272 N HA 0.340 5.080 4.740 0.001 0.000 0.191 272 N C 1.463 177.031 175.510 0.097 0.000 1.059 272 N CA 0.901 54.018 53.050 0.111 0.000 0.889 272 N CB -0.098 38.467 38.487 0.130 0.000 1.069 272 N HN 0.640 nan 8.380 nan 0.000 0.461 273 K N -0.292 120.171 120.400 0.106 0.000 3.164 273 K HA 0.178 4.499 4.320 0.001 0.000 0.214 273 K C 1.871 178.488 176.600 0.028 0.000 1.957 273 K CA 0.509 56.831 56.287 0.058 0.000 1.446 273 K CB -1.043 31.477 32.500 0.032 0.000 2.272 273 K HN 0.095 nan 8.250 nan 0.000 0.592 274 V N 0.813 120.706 119.914 -0.035 0.000 2.363 274 V HA -0.348 3.773 4.120 0.001 0.000 0.254 274 V C 2.212 178.194 176.094 -0.186 0.000 1.074 274 V CA 2.649 64.846 62.300 -0.172 0.000 1.069 274 V CB -1.398 30.217 31.823 -0.347 0.000 0.659 274 V HN 0.723 nan 8.190 nan 0.000 0.455 275 H N -0.624 118.494 119.070 0.080 0.000 2.547 275 H HA 0.122 4.678 4.556 0.000 0.000 0.272 275 H C 2.376 177.734 175.328 0.050 0.000 0.971 275 H CA 0.704 56.813 56.048 0.101 0.000 1.245 275 H CB -0.114 29.698 29.762 0.085 0.000 1.440 275 H HN 0.411 nan 8.280 nan 0.000 0.540 276 Q N 0.862 120.734 119.800 0.120 0.000 1.967 276 Q HA -0.241 4.099 4.340 0.001 0.000 0.210 276 Q C 1.887 177.875 176.000 -0.021 0.000 1.005 276 Q CA 1.903 57.720 55.803 0.024 0.000 0.862 276 Q CB -0.411 28.343 28.738 0.027 0.000 0.939 276 Q HN 0.409 nan 8.270 nan 0.000 0.417 277 N N 0.101 118.817 118.700 0.027 0.000 2.106 277 N HA -0.142 4.598 4.740 0.001 0.000 0.188 277 N C 1.438 177.014 175.510 0.109 0.000 1.029 277 N CA 0.918 53.990 53.050 0.038 0.000 0.848 277 N CB -0.362 38.149 38.487 0.040 0.000 1.007 277 N HN 0.114 nan 8.380 nan 0.000 0.423 278 F N 0.855 120.786 119.950 -0.032 0.000 2.216 278 F HA 0.136 4.663 4.527 0.001 0.000 0.300 278 F C 2.095 177.899 175.800 0.006 0.000 1.085 278 F CA 1.311 59.308 58.000 -0.005 0.000 1.326 278 F CB -0.855 38.154 39.000 0.015 0.000 1.027 278 F HN 0.095 nan 8.300 nan 0.000 0.497 279 G N -0.652 108.111 108.800 -0.062 0.000 2.421 279 G HA2 -0.092 3.868 3.960 0.001 0.000 0.217 279 G HA3 -0.092 3.868 3.960 0.001 0.000 0.217 279 G C 1.816 176.551 174.900 -0.274 0.000 1.143 279 G CA 0.611 45.603 45.100 -0.179 0.000 0.784 279 G HN 0.521 nan 8.290 nan 0.000 0.541 280 A N 0.885 123.536 122.820 -0.281 0.000 2.014 280 A HA 0.035 4.355 4.320 0.001 0.000 0.218 280 A C 2.088 179.620 177.584 -0.087 0.000 1.163 280 A CA 1.495 53.405 52.037 -0.212 0.000 0.652 280 A CB -0.418 18.487 19.000 -0.159 0.000 0.808 280 A HN 0.478 nan 8.150 nan 0.000 0.449 281 N N -0.256 118.408 118.700 -0.061 0.000 2.106 281 N HA -0.100 4.641 4.740 0.001 0.000 0.188 281 N C 1.550 177.032 175.510 -0.048 0.000 1.029 281 N CA 1.244 54.283 53.050 -0.018 0.000 0.848 281 N CB -0.158 38.374 38.487 0.076 0.000 1.007 281 N HN 0.227 nan 8.380 nan 0.000 0.423 282 V N 1.029 120.861 119.914 -0.137 0.000 2.332 282 V HA -0.247 3.874 4.120 0.001 0.000 0.248 282 V C 2.147 178.225 176.094 -0.026 0.000 1.055 282 V CA 1.805 64.037 62.300 -0.114 0.000 1.038 282 V CB -0.831 30.875 31.823 -0.194 0.000 0.651 282 V HN 0.418 nan 8.190 nan 0.000 0.450 283 T N 0.303 114.855 114.554 -0.004 0.000 2.708 283 T HA -0.134 4.217 4.350 0.001 0.000 0.266 283 T C 1.914 176.639 174.700 0.043 0.000 1.037 283 T CA 1.250 63.379 62.100 0.048 0.000 1.146 283 T CB -0.314 68.622 68.868 0.115 0.000 0.865 283 T HN 0.123 nan 8.240 nan 0.000 0.435 284 L N 1.413 122.653 121.223 0.029 0.000 2.012 284 L HA -0.046 4.295 4.340 0.001 0.000 0.210 284 L C 2.909 179.824 176.870 0.075 0.000 1.073 284 L CA 1.843 56.707 54.840 0.039 0.000 0.748 284 L CB -1.743 40.325 42.059 0.016 0.000 0.891 284 L HN 0.274 nan 8.230 nan 0.000 0.431 285 A N -0.720 122.146 122.820 0.076 0.000 1.917 285 A HA -0.188 4.133 4.320 0.001 0.000 0.219 285 A C 2.119 179.801 177.584 0.164 0.000 1.182 285 A CA 1.493 53.629 52.037 0.165 0.000 0.633 285 A CB -0.778 18.290 19.000 0.113 0.000 0.819 285 A HN 0.443 nan 8.150 nan 0.000 0.448 286 L N -0.632 120.638 121.223 0.077 0.000 2.675 286 L HA 0.178 4.518 4.340 0.001 0.000 0.239 286 L C 1.426 178.320 176.870 0.040 0.000 1.151 286 L CA 0.355 55.220 54.840 0.042 0.000 0.905 286 L CB -0.678 41.396 42.059 0.025 0.000 1.057 286 L HN 0.598 nan 8.230 nan 0.000 0.435 287 G N 0.520 109.361 108.800 0.068 0.000 2.225 287 G HA2 -0.256 3.704 3.960 0.001 0.000 0.264 287 G HA3 -0.256 3.704 3.960 0.001 0.000 0.264 287 G C 0.066 174.990 174.900 0.040 0.000 1.060 287 G CA 0.377 45.511 45.100 0.058 0.000 0.833 287 G HN 0.469 nan 8.290 nan 0.000 0.498 288 S N -1.352 114.376 115.700 0.046 0.000 2.627 288 S HA 0.850 5.320 4.470 0.001 0.000 0.283 288 S C -0.302 174.331 174.600 0.056 0.000 1.127 288 S CA -0.113 58.114 58.200 0.046 0.000 0.863 288 S CB 2.095 65.321 63.200 0.043 0.000 1.121 288 S HN 1.381 nan 8.310 nan 0.000 0.479 289 S N 1.010 116.746 115.700 0.061 0.000 2.442 289 S HA 0.689 5.159 4.470 0.001 0.000 0.297 289 S C -3.012 171.639 174.600 0.085 0.000 1.131 289 S CA -1.416 56.822 58.200 0.063 0.000 1.092 289 S CB 0.520 63.754 63.200 0.056 0.000 0.998 289 S HN 0.505 nan 8.310 nan 0.000 0.478 290 P HA 0.532 nan 4.420 nan 0.000 0.286 290 P C -0.837 176.524 177.300 0.102 0.000 1.261 290 P CA -0.617 62.556 63.100 0.122 0.000 0.821 290 P CB 0.682 32.401 31.700 0.032 0.000 1.013 291 I N 3.147 123.802 120.570 0.143 0.000 2.569 291 I HA 0.276 4.446 4.170 0.001 0.000 0.290 291 I C 0.433 176.624 176.117 0.124 0.000 1.088 291 I CA -0.719 60.645 61.300 0.108 0.000 1.047 291 I CB 2.404 40.466 38.000 0.104 0.000 1.237 291 I HN 0.176 nan 8.210 nan 0.000 0.421 292 M N 4.005 123.656 119.600 0.084 0.000 2.756 292 M HA 0.132 4.613 4.480 0.001 0.000 0.320 292 M C 0.535 176.880 176.300 0.075 0.000 1.245 292 M CA -0.041 55.309 55.300 0.084 0.000 0.972 292 M CB -0.200 32.428 32.600 0.047 0.000 1.327 292 M HN 0.488 nan 8.290 nan 0.000 0.505 293 S N 1.648 117.396 115.700 0.079 0.000 2.531 293 S HA 0.129 4.599 4.470 0.001 0.000 0.279 293 S C 0.515 175.158 174.600 0.071 0.000 1.305 293 S CA 0.216 58.458 58.200 0.069 0.000 1.058 293 S CB 0.536 63.778 63.200 0.070 0.000 0.899 293 S HN 0.533 nan 8.310 nan 0.000 0.493 294 E N 4.114 124.349 120.200 0.058 0.000 2.989 294 E HA 0.285 4.635 4.350 0.001 0.000 0.207 294 E C -0.851 175.776 176.600 0.044 0.000 0.989 294 E CA -0.039 56.394 56.400 0.055 0.000 1.186 294 E CB 0.424 30.156 29.700 0.052 0.000 1.141 294 E HN 0.640 nan 8.360 nan 0.000 0.454 295 I N 1.353 121.948 120.570 0.043 0.000 2.362 295 I HA 0.106 4.277 4.170 0.001 0.000 0.289 295 I C 1.477 177.611 176.117 0.028 0.000 0.994 295 I CA -0.494 60.824 61.300 0.031 0.000 1.158 295 I CB 1.659 39.675 38.000 0.028 0.000 1.315 295 I HN 0.006 nan 8.210 nan 0.000 0.451 296 Q N 2.655 122.466 119.800 0.018 0.000 2.112 296 Q HA -0.186 4.155 4.340 0.001 0.000 0.206 296 Q C 2.063 178.067 176.000 0.005 0.000 0.987 296 Q CA 2.296 58.105 55.803 0.009 0.000 0.858 296 Q CB 0.058 28.794 28.738 -0.003 0.000 0.905 296 Q HN 0.894 nan 8.270 nan 0.000 0.420 297 S N 0.457 116.160 115.700 0.004 0.000 2.402 297 S HA -0.126 4.344 4.470 0.001 0.000 0.229 297 S C 1.626 176.227 174.600 0.001 0.000 1.021 297 S CA 0.826 59.026 58.200 -0.001 0.000 0.974 297 S CB -0.186 63.013 63.200 -0.001 0.000 0.800 297 S HN 0.329 nan 8.310 nan 0.000 0.484 298 E N 0.707 120.914 120.200 0.011 0.000 2.204 298 E HA -0.030 4.320 4.350 0.001 0.000 0.194 298 E C 1.928 178.535 176.600 0.012 0.000 0.989 298 E CA 0.556 56.965 56.400 0.014 0.000 0.824 298 E CB -0.197 29.520 29.700 0.028 0.000 0.756 298 E HN 0.298 nan 8.360 nan 0.000 0.477 299 V N 1.920 121.846 119.914 0.020 0.000 2.380 299 V HA -0.292 3.828 4.120 0.001 0.000 0.251 299 V C 1.906 177.979 176.094 -0.034 0.000 1.063 299 V CA 1.680 63.999 62.300 0.031 0.000 1.055 299 V CB -0.335 31.522 31.823 0.055 0.000 0.657 299 V HN 0.334 nan 8.190 nan 0.000 0.455 300 N N -0.319 118.353 118.700 -0.047 0.000 2.331 300 N HA -0.106 4.634 4.740 0.001 0.000 0.180 300 N C 1.466 176.921 175.510 -0.092 0.000 1.019 300 N CA 1.281 54.281 53.050 -0.084 0.000 0.881 300 N CB -0.191 38.260 38.487 -0.060 0.000 0.972 300 N HN 0.537 nan 8.380 nan 0.000 0.435 301 D N 0.642 121.008 120.400 -0.057 0.000 2.103 301 D HA -0.074 4.567 4.640 0.001 0.000 0.199 301 D C 2.039 178.309 176.300 -0.051 0.000 0.978 301 D CA 0.290 54.263 54.000 -0.045 0.000 0.829 301 D CB -0.185 40.602 40.800 -0.021 0.000 0.981 301 D HN 0.050 nan 8.370 nan 0.000 0.464 302 L N 1.554 122.756 121.223 -0.036 0.000 1.978 302 L HA -0.176 4.164 4.340 0.001 0.000 0.218 302 L C 2.473 179.285 176.870 -0.097 0.000 1.075 302 L CA 1.603 56.434 54.840 -0.015 0.000 0.767 302 L CB -1.419 40.675 42.059 0.058 0.000 0.890 302 L HN -0.024 nan 8.230 nan 0.000 0.434 303 A N -1.276 121.364 122.820 -0.300 0.000 2.070 303 A HA -0.067 4.253 4.320 0.001 0.000 0.220 303 A C 2.322 179.738 177.584 -0.280 0.000 1.159 303 A CA 1.510 53.196 52.037 -0.586 0.000 0.656 303 A CB -0.704 17.693 19.000 -1.004 0.000 0.800 303 A HN 0.429 nan 8.150 nan 0.000 0.453 304 A N -0.637 122.083 122.820 -0.168 0.000 2.119 304 A HA 0.302 4.622 4.320 0.001 0.000 0.216 304 A C 0.948 178.492 177.584 -0.068 0.000 1.152 304 A CA -0.026 51.948 52.037 -0.106 0.000 0.708 304 A CB -0.318 18.635 19.000 -0.079 0.000 0.805 304 A HN 0.461 nan 8.150 nan 0.000 0.460 305 I N 1.261 121.802 120.570 -0.048 0.000 2.634 305 I HA 0.112 4.282 4.170 0.001 0.000 0.284 305 I C -2.143 173.971 176.117 -0.005 0.000 1.124 305 I CA -1.899 59.394 61.300 -0.010 0.000 1.417 305 I CB 0.834 38.846 38.000 0.019 0.000 1.396 305 I HN 0.049 nan 8.210 nan 0.000 0.571 306 P HA -0.001 nan 4.420 nan 0.000 0.265 306 P C -0.647 176.689 177.300 0.059 0.000 1.193 306 P CA 0.404 63.486 63.100 -0.031 0.000 0.765 306 P CB 0.093 31.813 31.700 0.033 0.000 0.823 307 H N -0.788 118.304 119.070 0.035 0.000 2.791 307 H HA -0.150 4.406 4.556 0.000 0.000 0.302 307 H C 0.382 175.755 175.328 0.075 0.000 1.198 307 H CA 0.420 56.497 56.048 0.049 0.000 1.145 307 H CB -1.786 28.000 29.762 0.039 0.000 1.385 307 H HN 0.547 nan 8.280 nan 0.000 0.409 308 A N 0.488 123.402 122.820 0.156 0.000 2.351 308 A HA 0.669 4.989 4.320 0.001 0.000 0.257 308 A C 0.619 178.379 177.584 0.293 0.000 1.087 308 A CA 0.530 52.696 52.037 0.215 0.000 0.798 308 A CB 0.856 19.968 19.000 0.187 0.000 1.033 308 A HN 0.306 nan 8.150 nan 0.000 0.488 309 T N 1.027 115.746 114.554 0.274 0.000 2.956 309 T HA 0.474 4.825 4.350 0.001 0.000 0.312 309 T C -1.308 173.282 174.700 -0.184 0.000 1.151 309 T CA -0.339 61.812 62.100 0.085 0.000 1.024 309 T CB 1.235 70.123 68.868 0.034 0.000 1.140 309 T HN 0.594 nan 8.240 nan 0.000 0.473 310 L N 3.226 124.169 121.223 -0.467 0.000 2.322 310 L HA 0.700 5.040 4.340 0.001 0.000 0.281 310 L C -1.223 175.458 176.870 -0.315 0.000 1.014 310 L CA -0.764 53.725 54.840 -0.584 0.000 0.815 310 L CB 1.213 42.677 42.059 -0.992 0.000 1.247 310 L HN 0.576 nan 8.230 nan 0.000 0.421 311 L N 6.721 127.770 121.223 -0.290 0.000 2.343 311 L HA 0.492 4.833 4.340 0.001 0.000 0.278 311 L C -1.508 175.256 176.870 -0.177 0.000 0.996 311 L CA -0.500 54.182 54.840 -0.263 0.000 0.831 311 L CB 1.520 43.325 42.059 -0.423 0.000 1.232 311 L HN 0.623 nan 8.230 nan 0.000 0.413 312 L N 4.894 126.046 121.223 -0.119 0.000 2.282 312 L HA 0.418 4.759 4.340 0.001 0.000 0.288 312 L C -0.411 176.432 176.870 -0.045 0.000 1.033 312 L CA -0.427 54.397 54.840 -0.026 0.000 0.807 312 L CB 1.815 43.911 42.059 0.061 0.000 1.209 312 L HN 0.647 nan 8.230 nan 0.000 0.423 313 N N 0.730 119.413 118.700 -0.029 0.000 2.592 313 N HA 0.652 5.393 4.740 0.001 0.000 0.292 313 N C -0.783 174.735 175.510 0.014 0.000 1.260 313 N CA -0.565 52.443 53.050 -0.071 0.000 0.910 313 N CB 1.776 40.201 38.487 -0.103 0.000 1.257 313 N HN 0.408 nan 8.380 nan 0.000 0.569 314 T N -1.444 113.106 114.554 -0.007 0.000 2.887 314 T HA 0.584 4.935 4.350 0.001 0.000 0.292 314 T C 0.221 174.947 174.700 0.044 0.000 1.087 314 T CA 0.062 62.194 62.100 0.053 0.000 1.009 314 T CB 1.394 70.311 68.868 0.081 0.000 1.203 314 T HN 0.760 nan 8.240 nan 0.000 0.518 315 G N 1.418 110.251 108.800 0.056 0.000 2.221 315 G HA2 -0.207 3.754 3.960 0.001 0.000 0.265 315 G HA3 -0.207 3.754 3.960 0.001 0.000 0.265 315 G C 0.204 175.137 174.900 0.054 0.000 1.041 315 G CA 0.578 45.706 45.100 0.048 0.000 0.807 315 G HN 0.791 nan 8.290 nan 0.000 0.502 316 S N -1.956 113.781 115.700 0.062 0.000 2.693 316 S HA 0.533 5.004 4.470 0.001 0.000 0.276 316 S C 1.456 176.090 174.600 0.058 0.000 1.192 316 S CA 0.251 58.489 58.200 0.063 0.000 0.994 316 S CB 1.782 65.023 63.200 0.070 0.000 1.012 316 S HN 1.111 nan 8.310 nan 0.000 0.550 317 V N 2.251 122.198 119.914 0.054 0.000 3.461 317 V HA 0.373 4.494 4.120 0.001 0.000 0.267 317 V C 0.823 176.945 176.094 0.047 0.000 1.186 317 V CA 1.001 63.328 62.300 0.046 0.000 1.154 317 V CB -0.866 30.982 31.823 0.041 0.000 0.802 317 V HN 0.836 nan 8.190 nan 0.000 0.474 318 A N 1.628 124.481 122.820 0.054 0.000 2.363 318 A HA 0.656 4.976 4.320 0.001 0.000 0.270 318 A C -2.368 175.251 177.584 0.057 0.000 1.121 318 A CA -1.239 50.830 52.037 0.053 0.000 0.800 318 A CB 0.000 19.035 19.000 0.059 0.000 1.052 318 A HN 0.395 nan 8.150 nan 0.000 0.493 319 P HA 0.212 nan 4.420 nan 0.000 0.271 319 P C -2.052 175.281 177.300 0.056 0.000 1.216 319 P CA -1.190 61.938 63.100 0.046 0.000 0.776 319 P CB 0.212 31.928 31.700 0.028 0.000 0.881 320 P HA -0.251 nan 4.420 nan 0.000 0.217 320 P C 1.573 178.868 177.300 -0.008 0.000 1.151 320 P CA 2.223 65.401 63.100 0.130 0.000 0.849 320 P CB -0.363 31.452 31.700 0.191 0.000 0.787 321 E N -0.206 119.978 120.200 -0.026 0.000 2.160 321 E HA -0.240 4.110 4.350 0.001 0.000 0.195 321 E C 1.735 178.267 176.600 -0.114 0.000 0.991 321 E CA 2.072 58.418 56.400 -0.091 0.000 0.810 321 E CB -1.451 28.221 29.700 -0.046 0.000 0.742 321 E HN 0.483 nan 8.360 nan 0.000 0.466 322 M N -1.061 118.505 119.600 -0.057 0.000 2.357 322 M HA 0.248 4.728 4.480 0.001 0.000 0.266 322 M C 2.230 178.509 176.300 -0.034 0.000 1.095 322 M CA 1.046 56.323 55.300 -0.037 0.000 1.156 322 M CB 0.119 32.720 32.600 0.002 0.000 1.365 322 M HN 0.179 nan 8.290 nan 0.000 0.447 323 L N 0.707 121.923 121.223 -0.011 0.000 2.012 323 L HA -0.206 4.134 4.340 0.001 0.000 0.210 323 L C 2.772 179.598 176.870 -0.073 0.000 1.073 323 L CA 2.015 56.879 54.840 0.040 0.000 0.748 323 L CB -1.052 41.107 42.059 0.167 0.000 0.891 323 L HN 0.489 nan 8.230 nan 0.000 0.431 324 K N 0.368 120.496 120.400 -0.453 0.000 2.044 324 K HA -0.248 4.073 4.320 0.001 0.000 0.210 324 K C 2.117 178.530 176.600 -0.313 0.000 1.049 324 K CA 1.714 57.495 56.287 -0.843 0.000 0.927 324 K CB -0.136 31.600 32.500 -1.273 0.000 0.713 324 K HN 0.291 nan 8.250 nan 0.000 0.443 325 A N 0.735 123.436 122.820 -0.199 0.000 1.902 325 A HA -0.108 4.212 4.320 0.001 0.000 0.217 325 A C 2.285 179.863 177.584 -0.009 0.000 1.181 325 A CA 1.953 53.935 52.037 -0.092 0.000 0.623 325 A CB -0.737 18.224 19.000 -0.066 0.000 0.818 325 A HN 0.524 nan 8.150 nan 0.000 0.443 326 A N -0.102 122.741 122.820 0.037 0.000 1.854 326 A HA 0.012 4.332 4.320 0.001 0.000 0.214 326 A C 2.108 179.826 177.584 0.223 0.000 1.192 326 A CA 1.315 53.442 52.037 0.150 0.000 0.611 326 A CB -0.628 18.458 19.000 0.143 0.000 0.832 326 A HN 0.448 nan 8.150 nan 0.000 0.442 327 I N -0.544 120.122 120.570 0.160 0.000 2.151 327 I HA -0.330 3.840 4.170 0.001 0.000 0.243 327 I C 2.711 178.927 176.117 0.165 0.000 1.080 327 I CA 2.063 63.480 61.300 0.196 0.000 1.339 327 I CB -0.272 37.862 38.000 0.224 0.000 1.039 327 I HN 0.392 nan 8.210 nan 0.000 0.409 328 R N 1.566 122.114 120.500 0.081 0.000 2.091 328 R HA -0.168 4.172 4.340 0.001 0.000 0.238 328 R C 2.245 178.586 176.300 0.068 0.000 1.136 328 R CA 1.861 57.989 56.100 0.047 0.000 0.959 328 R CB -0.670 29.617 30.300 -0.021 0.000 0.856 328 R HN 0.342 nan 8.270 nan 0.000 0.437 329 A N -0.358 122.506 122.820 0.073 0.000 1.917 329 A HA -0.206 4.114 4.320 0.001 0.000 0.219 329 A C 2.097 179.667 177.584 -0.024 0.000 1.182 329 A CA 1.727 53.771 52.037 0.012 0.000 0.633 329 A CB -0.979 18.019 19.000 -0.004 0.000 0.819 329 A HN 0.554 nan 8.150 nan 0.000 0.448 330 Y N -0.230 120.095 120.300 0.041 0.000 2.263 330 Y HA -0.115 4.435 4.550 0.001 0.000 0.292 330 Y C 2.352 178.290 175.900 0.064 0.000 1.130 330 Y CA 1.612 59.745 58.100 0.055 0.000 1.179 330 Y CB -0.519 37.987 38.460 0.077 0.000 0.998 330 Y HN 0.415 nan 8.280 nan 0.000 0.532 331 N N -0.214 118.613 118.700 0.212 0.000 2.309 331 N HA -0.171 4.570 4.740 0.001 0.000 0.182 331 N C 0.920 176.499 175.510 0.114 0.000 1.018 331 N CA 0.939 54.087 53.050 0.164 0.000 0.876 331 N CB -0.049 38.524 38.487 0.145 0.000 0.972 331 N HN 0.291 nan 8.380 nan 0.000 0.434 332 D N 0.016 120.456 120.400 0.068 0.000 2.183 332 D HA -0.048 4.592 4.640 0.001 0.000 0.203 332 D C 1.322 177.632 176.300 0.015 0.000 0.969 332 D CA 0.777 54.797 54.000 0.033 0.000 0.842 332 D CB 0.166 40.966 40.800 0.000 0.000 0.957 332 D HN 0.085 nan 8.370 nan 0.000 0.484 333 V N 0.582 120.495 119.914 -0.001 0.000 3.444 333 V HA 0.074 4.194 4.120 0.001 0.000 0.308 333 V C 0.461 176.558 176.094 0.005 0.000 1.371 333 V CA -0.236 62.051 62.300 -0.022 0.000 1.141 333 V CB -0.686 31.090 31.823 -0.080 0.000 1.037 333 V HN 0.180 nan 8.190 nan 0.000 0.433 334 K N 0.592 121.019 120.400 0.045 0.000 3.077 334 K HA -0.199 4.121 4.320 0.001 0.000 0.264 334 K C 0.098 176.733 176.600 0.058 0.000 1.008 334 K CA 0.507 56.822 56.287 0.047 0.000 0.740 334 K CB -0.942 31.557 32.500 -0.001 0.000 1.273 334 K HN 0.438 nan 8.250 nan 0.000 0.477 335 R N -0.023 120.553 120.500 0.126 0.000 2.720 335 R HA 0.415 4.755 4.340 0.001 0.000 0.272 335 R C -2.471 173.972 176.300 0.238 0.000 0.991 335 R CA -2.162 54.047 56.100 0.181 0.000 1.010 335 R CB 0.917 31.365 30.300 0.248 0.000 1.141 335 R HN -0.097 nan 8.270 nan 0.000 0.494 336 P HA 0.327 nan 4.420 nan 0.000 0.279 336 P C -0.477 176.891 177.300 0.113 0.000 1.239 336 P CA -0.108 63.092 63.100 0.166 0.000 0.789 336 P CB 0.643 32.415 31.700 0.119 0.000 0.933 337 I N 2.240 122.903 120.570 0.154 0.000 2.433 337 I HA 0.356 4.527 4.170 0.001 0.000 0.292 337 I C -0.417 175.745 176.117 0.075 0.000 1.001 337 I CA -1.126 60.227 61.300 0.087 0.000 1.119 337 I CB 2.093 40.256 38.000 0.272 0.000 1.289 337 I HN -0.050 nan 8.210 nan 0.000 0.438 338 V N 6.137 126.021 119.914 -0.050 0.000 2.417 338 V HA 0.323 4.443 4.120 0.001 0.000 0.291 338 V C -0.712 175.295 176.094 -0.144 0.000 1.024 338 V CA -0.599 61.657 62.300 -0.073 0.000 0.861 338 V CB 1.775 33.544 31.823 -0.091 0.000 0.985 338 V HN 0.426 nan 8.190 nan 0.000 0.436 339 F N 4.675 124.379 119.950 -0.410 0.000 2.361 339 F HA 0.569 5.096 4.527 0.000 0.000 0.364 339 F C -0.108 175.493 175.800 -0.333 0.000 1.117 339 F CA -1.279 56.396 58.000 -0.541 0.000 1.071 339 F CB 1.115 39.558 39.000 -0.929 0.000 1.188 339 F HN 0.523 nan 8.300 nan 0.000 0.464 340 D N 8.534 128.593 120.400 -0.568 0.000 2.456 340 D HA 0.328 4.969 4.640 0.001 0.000 0.287 340 D C -2.854 173.084 176.300 -0.603 0.000 1.186 340 D CA -2.408 51.273 54.000 -0.533 0.000 0.916 340 D CB 0.914 41.521 40.800 -0.321 0.000 1.029 340 D HN 0.161 nan 8.370 nan 0.000 0.498 341 P HA -0.030 nan 4.420 nan 0.000 0.263 341 P C 1.111 178.249 177.300 -0.271 0.000 1.195 341 P CA -0.140 62.618 63.100 -0.570 0.000 0.762 341 P CB 1.240 32.626 31.700 -0.523 0.000 0.799 342 V N 3.292 123.102 119.914 -0.175 0.000 2.951 342 V HA -0.035 4.085 4.120 0.001 0.000 0.255 342 V C 2.230 178.309 176.094 -0.025 0.000 1.088 342 V CA 1.745 63.982 62.300 -0.105 0.000 1.109 342 V CB -1.398 30.373 31.823 -0.085 0.000 0.724 342 V HN 0.694 nan 8.190 nan 0.000 0.471 343 G N 0.027 108.826 108.800 -0.001 0.000 2.950 343 G HA2 -0.227 3.733 3.960 0.001 0.000 0.190 343 G HA3 -0.227 3.733 3.960 0.001 0.000 0.190 343 G C 0.324 175.259 174.900 0.057 0.000 1.458 343 G CA 1.151 46.269 45.100 0.030 0.000 0.800 343 G HN 0.574 nan 8.290 nan 0.000 0.685 344 Y N 0.112 120.381 120.300 -0.052 0.000 2.377 344 Y HA 0.375 4.926 4.550 0.002 0.000 0.339 344 Y C 0.890 176.785 175.900 -0.008 0.000 1.011 344 Y CA 0.108 58.187 58.100 -0.035 0.000 1.093 344 Y CB 1.766 40.190 38.460 -0.061 0.000 1.201 344 Y HN 1.102 nan 8.280 nan 0.000 0.455 345 S N 2.008 117.360 115.700 -0.579 0.000 3.380 345 S HA -0.347 4.123 4.470 0.001 0.000 0.300 345 S C 0.845 175.379 174.600 -0.110 0.000 1.255 345 S CA 0.912 58.904 58.200 -0.347 0.000 0.963 345 S CB -2.423 60.654 63.200 -0.205 0.000 1.106 345 S HN 1.494 nan 8.310 nan 0.000 0.629 346 A N 1.068 123.845 122.820 -0.072 0.000 1.968 346 A HA 0.402 4.722 4.320 0.001 0.000 0.217 346 A C 1.337 178.902 177.584 -0.032 0.000 1.169 346 A CA 1.559 53.581 52.037 -0.025 0.000 0.638 346 A CB -0.354 18.644 19.000 -0.004 0.000 0.812 346 A HN 1.984 nan 8.150 nan 0.000 0.446 347 T N -5.403 109.120 114.554 -0.052 0.000 2.883 347 T HA 0.431 4.782 4.350 0.001 0.000 0.301 347 T C 0.364 175.027 174.700 -0.062 0.000 1.158 347 T CA -0.335 61.739 62.100 -0.042 0.000 1.007 347 T CB 1.626 70.479 68.868 -0.025 0.000 1.186 347 T HN 0.044 nan 8.240 nan 0.000 0.499 348 E N 0.946 121.118 120.200 -0.046 0.000 2.097 348 E HA -0.152 4.198 4.350 0.001 0.000 0.196 348 E C 1.825 178.393 176.600 -0.053 0.000 1.000 348 E CA 2.007 58.377 56.400 -0.050 0.000 0.804 348 E CB -0.484 29.198 29.700 -0.030 0.000 0.740 348 E HN 0.814 nan 8.360 nan 0.000 0.454 349 T N 0.331 114.863 114.554 -0.036 0.000 2.788 349 T HA -0.119 4.231 4.350 0.001 0.000 0.268 349 T C 1.975 176.654 174.700 -0.036 0.000 1.044 349 T CA 1.144 63.228 62.100 -0.026 0.000 1.139 349 T CB -0.065 68.798 68.868 -0.009 0.000 0.867 349 T HN 0.132 nan 8.240 nan 0.000 0.454 350 R N 0.013 120.481 120.500 -0.054 0.000 2.057 350 R HA 0.047 4.387 4.340 0.001 0.000 0.229 350 R C 2.351 178.566 176.300 -0.140 0.000 1.136 350 R CA 0.872 56.933 56.100 -0.066 0.000 0.952 350 R CB -0.643 29.620 30.300 -0.061 0.000 0.848 350 R HN 0.199 nan 8.270 nan 0.000 0.430 351 L N 1.169 122.244 121.223 -0.246 0.000 1.991 351 L HA -0.294 4.047 4.340 0.001 0.000 0.221 351 L C 1.999 178.758 176.870 -0.184 0.000 1.079 351 L CA 1.861 56.478 54.840 -0.372 0.000 0.778 351 L CB -0.743 41.141 42.059 -0.292 0.000 0.893 351 L HN 0.228 nan 8.230 nan 0.000 0.437 352 L N -1.111 120.052 121.223 -0.101 0.000 1.978 352 L HA -0.273 4.068 4.340 0.001 0.000 0.218 352 L C 2.642 179.494 176.870 -0.030 0.000 1.075 352 L CA 2.495 57.305 54.840 -0.049 0.000 0.767 352 L CB -1.214 40.828 42.059 -0.028 0.000 0.890 352 L HN 0.504 nan 8.230 nan 0.000 0.434 353 L N 0.052 121.269 121.223 -0.011 0.000 2.093 353 L HA -0.166 4.174 4.340 0.001 0.000 0.208 353 L C 2.244 179.135 176.870 0.035 0.000 1.085 353 L CA 1.633 56.487 54.840 0.024 0.000 0.755 353 L CB -0.682 41.408 42.059 0.052 0.000 0.904 353 L HN 0.263 nan 8.230 nan 0.000 0.435 354 N N 0.351 119.094 118.700 0.072 0.000 2.106 354 N HA -0.176 4.564 4.740 0.001 0.000 0.188 354 N C 1.629 177.215 175.510 0.127 0.000 1.029 354 N CA 1.881 55.059 53.050 0.214 0.000 0.848 354 N CB -0.587 38.164 38.487 0.439 0.000 1.007 354 N HN 0.558 nan 8.380 nan 0.000 0.423 355 N N 0.773 119.528 118.700 0.092 0.000 2.149 355 N HA -0.125 4.615 4.740 0.001 0.000 0.188 355 N C 1.692 177.127 175.510 -0.124 0.000 1.019 355 N CA 0.779 53.848 53.050 0.033 0.000 0.857 355 N CB 0.041 38.552 38.487 0.040 0.000 0.997 355 N HN 0.260 nan 8.380 nan 0.000 0.426 356 K N 1.054 121.348 120.400 -0.175 0.000 2.097 356 K HA -0.035 4.286 4.320 0.001 0.000 0.205 356 K C 1.856 177.946 176.600 -0.850 0.000 1.050 356 K CA 0.654 56.716 56.287 -0.375 0.000 0.938 356 K CB 0.028 32.404 32.500 -0.206 0.000 0.718 356 K HN 0.158 nan 8.250 nan 0.000 0.442 357 L N 0.816 121.721 121.223 -0.531 0.000 2.046 357 L HA -0.182 4.158 4.340 0.001 0.000 0.208 357 L C 2.001 178.634 176.870 -0.396 0.000 1.077 357 L CA 1.040 55.603 54.840 -0.462 0.000 0.747 357 L CB -0.250 41.709 42.059 -0.167 0.000 0.896 357 L HN 0.239 nan 8.230 nan 0.000 0.432 358 L N -0.452 120.576 121.223 -0.325 0.000 2.622 358 L HA -0.095 4.245 4.340 0.001 0.000 0.233 358 L C 2.147 178.871 176.870 -0.244 0.000 1.156 358 L CA 0.991 55.681 54.840 -0.250 0.000 0.866 358 L CB -0.591 41.319 42.059 -0.248 0.000 0.980 358 L HN 0.406 nan 8.230 nan 0.000 0.448 359 T N -5.287 109.076 114.554 -0.317 0.000 3.054 359 T HA 0.095 4.445 4.350 0.001 0.000 0.255 359 T C 1.323 176.073 174.700 0.084 0.000 1.035 359 T CA -0.050 61.980 62.100 -0.118 0.000 0.941 359 T CB -0.214 68.566 68.868 -0.146 0.000 1.026 359 T HN 0.220 nan 8.240 nan 0.000 0.533 360 F N 1.683 121.615 119.950 -0.029 0.000 2.615 360 F HA 0.458 4.985 4.527 0.000 0.000 0.297 360 F C 1.743 177.469 175.800 -0.124 0.000 1.124 360 F CA -0.056 57.921 58.000 -0.039 0.000 1.451 360 F CB 0.439 39.431 39.000 -0.013 0.000 1.103 360 F HN 0.534 nan 8.300 nan 0.000 0.569 361 G N -0.790 107.943 108.800 -0.111 0.000 2.341 361 G HA2 0.187 4.148 3.960 0.001 0.000 0.299 361 G HA3 0.187 4.148 3.960 0.001 0.000 0.299 361 G C -1.976 172.628 174.900 -0.494 0.000 1.274 361 G CA -0.652 44.319 45.100 -0.215 0.000 0.853 361 G HN -0.271 nan 8.290 nan 0.000 0.493 362 Q N 0.235 119.817 119.800 -0.365 0.000 2.314 362 Q HA 0.557 4.898 4.340 0.001 0.000 0.259 362 Q C -1.122 174.631 176.000 -0.413 0.000 0.951 362 Q CA -0.367 55.171 55.803 -0.442 0.000 0.909 362 Q CB 1.026 29.529 28.738 -0.392 0.000 1.236 362 Q HN 0.363 nan 8.270 nan 0.000 0.444 363 F N 0.563 120.427 119.950 -0.144 0.000 2.385 363 F HA 0.193 4.721 4.527 0.001 0.000 0.336 363 F C 1.659 177.486 175.800 0.045 0.000 1.100 363 F CA -0.485 57.490 58.000 -0.042 0.000 1.116 363 F CB 1.390 40.363 39.000 -0.045 0.000 1.166 363 F HN 0.468 nan 8.300 nan 0.000 0.511 364 S N 0.751 116.681 115.700 0.383 0.000 2.414 364 S HA -0.059 4.412 4.470 0.001 0.000 0.227 364 S C 0.058 174.826 174.600 0.279 0.000 1.022 364 S CA 0.308 58.746 58.200 0.396 0.000 0.958 364 S CB 0.077 63.463 63.200 0.311 0.000 0.797 364 S HN 0.683 nan 8.310 nan 0.000 0.493 365 C N 0.789 120.219 119.300 0.216 0.000 2.985 365 C HA 0.653 5.113 4.460 0.001 0.000 0.332 365 C C -1.694 173.354 174.990 0.098 0.000 1.164 365 C CA -1.137 57.971 59.018 0.150 0.000 1.347 365 C CB 0.248 28.049 27.740 0.101 0.000 1.764 365 C HN 0.387 nan 8.230 nan 0.000 0.489 366 I N 4.879 125.501 120.570 0.088 0.000 2.436 366 I HA 0.477 4.647 4.170 0.001 0.000 0.289 366 I C -0.455 175.639 176.117 -0.039 0.000 1.010 366 I CA -0.312 61.003 61.300 0.026 0.000 1.098 366 I CB 1.601 39.650 38.000 0.080 0.000 1.266 366 I HN 0.601 nan 8.210 nan 0.000 0.434 367 K N 5.362 125.677 120.400 -0.142 0.000 2.413 367 K HA 0.754 5.074 4.320 0.001 0.000 0.257 367 K C -0.858 175.634 176.600 -0.180 0.000 0.946 367 K CA -0.363 55.845 56.287 -0.131 0.000 0.823 367 K CB 2.071 34.486 32.500 -0.142 0.000 1.109 367 K HN 0.834 nan 8.250 nan 0.000 0.427 368 G N 2.130 110.862 108.800 -0.113 0.000 2.725 368 G HA2 0.292 4.252 3.960 0.001 0.000 0.288 368 G HA3 0.292 4.252 3.960 0.001 0.000 0.288 368 G C -1.244 173.635 174.900 -0.036 0.000 1.399 368 G CA -0.993 44.043 45.100 -0.107 0.000 0.859 368 G HN 0.750 nan 8.290 nan 0.000 0.479 369 N N -1.537 117.151 118.700 -0.019 0.000 2.447 369 N HA 0.329 5.069 4.740 0.001 0.000 0.271 369 N C 1.659 177.195 175.510 0.044 0.000 1.226 369 N CA 0.208 53.272 53.050 0.024 0.000 0.980 369 N CB 1.110 39.612 38.487 0.025 0.000 1.206 369 N HN 0.506 nan 8.380 nan 0.000 0.558 370 S N -0.382 115.358 115.700 0.068 0.000 2.393 370 S HA -0.307 4.163 4.470 0.001 0.000 0.234 370 S C 1.651 176.285 174.600 0.058 0.000 1.064 370 S CA 1.811 60.056 58.200 0.074 0.000 1.088 370 S CB -1.203 62.045 63.200 0.080 0.000 0.939 370 S HN 0.554 nan 8.310 nan 0.000 0.448 371 S N 1.776 117.508 115.700 0.054 0.000 2.345 371 S HA -0.035 4.435 4.470 0.001 0.000 0.219 371 S C 1.952 176.599 174.600 0.077 0.000 1.031 371 S CA 1.090 59.327 58.200 0.062 0.000 0.984 371 S CB -0.509 62.727 63.200 0.060 0.000 0.874 371 S HN 0.663 nan 8.310 nan 0.000 0.451 372 E N 0.687 120.924 120.200 0.062 0.000 2.108 372 E HA -0.188 4.162 4.350 0.001 0.000 0.203 372 E C 1.909 178.489 176.600 -0.034 0.000 1.022 372 E CA 1.235 57.659 56.400 0.039 0.000 0.823 372 E CB -0.208 29.473 29.700 -0.031 0.000 0.744 372 E HN 0.334 nan 8.360 nan 0.000 0.456 373 I N 0.652 121.216 120.570 -0.011 0.000 2.193 373 I HA -0.211 3.960 4.170 0.001 0.000 0.240 373 I C 2.444 178.575 176.117 0.024 0.000 1.084 373 I CA 1.076 62.373 61.300 -0.006 0.000 1.365 373 I CB -0.872 37.145 38.000 0.029 0.000 1.064 373 I HN 0.184 nan 8.210 nan 0.000 0.410 374 L N 0.495 121.744 121.223 0.043 0.000 2.043 374 L HA -0.185 4.155 4.340 0.001 0.000 0.212 374 L C 2.643 179.559 176.870 0.075 0.000 1.075 374 L CA 1.641 56.512 54.840 0.051 0.000 0.752 374 L CB -1.182 40.906 42.059 0.049 0.000 0.891 374 L HN 0.301 nan 8.230 nan 0.000 0.432 375 G N 0.063 108.929 108.800 0.110 0.000 2.459 375 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 375 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 375 G C 1.615 176.638 174.900 0.205 0.000 1.183 375 G CA 0.631 45.850 45.100 0.198 0.000 0.776 375 G HN 0.244 nan 8.290 nan 0.000 0.552 376 L N 0.675 121.934 121.223 0.061 0.000 2.131 376 L HA -0.045 4.296 4.340 0.001 0.000 0.210 376 L C 3.208 180.160 176.870 0.137 0.000 1.092 376 L CA 0.899 55.751 54.840 0.020 0.000 0.759 376 L CB -0.187 41.784 42.059 -0.148 0.000 0.903 376 L HN 0.328 nan 8.230 nan 0.000 0.435 377 A N -1.039 121.836 122.820 0.092 0.000 2.206 377 A HA -0.081 4.240 4.320 0.001 0.000 0.211 377 A C 0.966 178.588 177.584 0.063 0.000 1.158 377 A CA 0.322 52.403 52.037 0.072 0.000 0.761 377 A CB -0.193 18.835 19.000 0.047 0.000 0.801 377 A HN 0.528 nan 8.150 nan 0.000 0.473 378 E N -3.192 117.059 120.200 0.085 0.000 2.513 378 E HA -0.235 4.115 4.350 0.001 0.000 0.257 378 E C 0.315 176.944 176.600 0.049 0.000 1.098 378 E CA 0.215 56.660 56.400 0.075 0.000 0.752 378 E CB -2.827 26.911 29.700 0.063 0.000 1.324 378 E HN 0.787 nan 8.360 nan 0.000 0.403 395 N N -0.296 118.385 118.700 -0.031 0.000 2.380 395 N HA 0.327 5.067 4.740 0.001 0.000 0.227 395 N C 0.980 176.397 175.510 -0.155 0.000 1.139 395 N CA 0.497 53.510 53.050 -0.062 0.000 0.843 395 N CB 0.344 38.789 38.487 -0.071 0.000 1.327 395 N HN 0.569 nan 8.380 nan 0.000 0.470 396 E N 0.063 120.189 120.200 -0.124 0.000 2.216 396 E HA -0.055 4.295 4.350 0.001 0.000 0.192 396 E C 1.350 177.859 176.600 -0.152 0.000 0.988 396 E CA 0.413 56.726 56.400 -0.146 0.000 0.834 396 E CB 0.194 29.838 29.700 -0.092 0.000 0.772 396 E HN 0.191 nan 8.360 nan 0.000 0.479 397 L N 0.947 122.103 121.223 -0.111 0.000 2.027 397 L HA -0.123 4.217 4.340 0.001 0.000 0.206 397 L C 1.962 178.765 176.870 -0.111 0.000 1.074 397 L CA 1.511 56.299 54.840 -0.086 0.000 0.745 397 L CB -0.297 41.734 42.059 -0.046 0.000 0.898 397 L HN 0.127 nan 8.230 nan 0.000 0.433 398 L N -0.890 120.254 121.223 -0.132 0.000 2.079 398 L HA -0.270 4.070 4.340 0.001 0.000 0.210 398 L C 2.527 179.219 176.870 -0.297 0.000 1.081 398 L CA 1.402 56.159 54.840 -0.140 0.000 0.752 398 L CB -0.502 41.530 42.059 -0.045 0.000 0.896 398 L HN 0.336 nan 8.230 nan 0.000 0.433 399 I N -0.732 119.537 120.570 -0.501 0.000 2.202 399 I HA -0.314 3.856 4.170 0.001 0.000 0.242 399 I C 2.661 178.644 176.117 -0.224 0.000 1.091 399 I CA 1.318 62.311 61.300 -0.511 0.000 1.368 399 I CB -0.438 37.242 38.000 -0.532 0.000 1.058 399 I HN 0.431 nan 8.210 nan 0.000 0.410 400 Q N 1.176 120.877 119.800 -0.164 0.000 2.030 400 Q HA -0.253 4.087 4.340 0.001 0.000 0.204 400 Q C 2.355 178.318 176.000 -0.062 0.000 0.986 400 Q CA 2.305 58.050 55.803 -0.096 0.000 0.843 400 Q CB -0.095 28.596 28.738 -0.079 0.000 0.904 400 Q HN 0.525 nan 8.270 nan 0.000 0.420 401 A N 0.222 123.008 122.820 -0.056 0.000 1.873 401 A HA -0.243 4.078 4.320 0.001 0.000 0.218 401 A C 2.268 179.856 177.584 0.007 0.000 1.193 401 A CA 2.294 54.321 52.037 -0.016 0.000 0.629 401 A CB -1.314 17.682 19.000 -0.007 0.000 0.826 401 A HN 0.538 nan 8.150 nan 0.000 0.447 402 T N 0.210 114.762 114.554 -0.002 0.000 2.665 402 T HA -0.194 4.157 4.350 0.001 0.000 0.268 402 T C 1.896 176.634 174.700 0.063 0.000 1.035 402 T CA 1.843 63.972 62.100 0.047 0.000 1.151 402 T CB -0.276 68.634 68.868 0.069 0.000 0.862 402 T HN 0.575 nan 8.240 nan 0.000 0.438 403 K N 0.608 121.027 120.400 0.031 0.000 2.026 403 K HA 0.016 4.336 4.320 0.001 0.000 0.208 403 K C 2.312 178.957 176.600 0.074 0.000 1.048 403 K CA 1.155 57.469 56.287 0.046 0.000 0.929 403 K CB -0.504 31.995 32.500 -0.003 0.000 0.713 403 K HN 0.338 nan 8.250 nan 0.000 0.439 404 I N 1.197 121.792 120.570 0.042 0.000 2.113 404 I HA -0.344 3.826 4.170 0.001 0.000 0.242 404 I C 2.432 178.602 176.117 0.089 0.000 1.064 404 I CA 1.376 62.711 61.300 0.058 0.000 1.320 404 I CB -0.529 37.486 38.000 0.025 0.000 1.028 404 I HN -0.065 nan 8.210 nan 0.000 0.406 405 V N 0.890 120.863 119.914 0.097 0.000 2.295 405 V HA -0.313 3.808 4.120 0.001 0.000 0.246 405 V C 2.723 178.922 176.094 0.176 0.000 1.049 405 V CA 2.063 64.457 62.300 0.156 0.000 1.024 405 V CB -1.034 30.884 31.823 0.160 0.000 0.648 405 V HN 0.531 nan 8.190 nan 0.000 0.447 406 A N -0.720 122.193 122.820 0.155 0.000 1.908 406 A HA -0.282 4.038 4.320 0.001 0.000 0.218 406 A C 2.149 179.809 177.584 0.125 0.000 1.181 406 A CA 2.322 54.451 52.037 0.154 0.000 0.627 406 A CB -0.755 18.332 19.000 0.145 0.000 0.818 406 A HN 0.552 nan 8.150 nan 0.000 0.445 407 F N 0.180 120.118 119.950 -0.021 0.000 2.128 407 F HA -0.080 4.447 4.527 0.000 0.000 0.295 407 F C 2.232 177.943 175.800 -0.148 0.000 1.100 407 F CA 2.093 60.051 58.000 -0.070 0.000 1.260 407 F CB -0.081 38.878 39.000 -0.069 0.000 1.009 407 F HN 0.163 nan 8.300 nan 0.000 0.476 408 K N -0.057 120.255 120.400 -0.147 0.000 2.020 408 K HA -0.241 4.080 4.320 0.001 0.000 0.212 408 K C 1.258 177.457 176.600 -0.668 0.000 1.050 408 K CA 2.205 58.215 56.287 -0.462 0.000 0.929 408 K CB -0.651 31.501 32.500 -0.581 0.000 0.714 408 K HN 0.460 nan 8.250 nan 0.000 0.443 409 Y N 0.895 121.099 120.300 -0.160 0.000 2.532 409 Y HA 0.221 4.771 4.550 0.001 0.000 0.283 409 Y C -0.327 175.425 175.900 -0.247 0.000 1.181 409 Y CA -0.541 57.456 58.100 -0.171 0.000 1.256 409 Y CB 0.494 38.927 38.460 -0.045 0.000 1.112 409 Y HN -0.135 nan 8.280 nan 0.000 0.521 410 K N 1.528 121.758 120.400 -0.284 0.000 3.777 410 K HA -0.227 4.093 4.320 0.001 0.000 0.276 410 K C -0.065 176.512 176.600 -0.038 0.000 0.877 410 K CA 1.104 57.200 56.287 -0.319 0.000 0.724 410 K CB -1.398 30.598 32.500 -0.841 0.000 1.589 410 K HN 0.455 nan 8.250 nan 0.000 0.444 411 T N -2.012 112.588 114.554 0.077 0.000 2.816 411 T HA 0.470 4.820 4.350 0.001 0.000 0.299 411 T C -0.919 173.897 174.700 0.195 0.000 1.230 411 T CA -0.612 61.596 62.100 0.179 0.000 1.007 411 T CB 1.753 70.734 68.868 0.189 0.000 1.289 411 T HN -0.055 nan 8.240 nan 0.000 0.508 412 V N 2.688 122.738 119.914 0.227 0.000 2.427 412 V HA 0.645 4.765 4.120 0.001 0.000 0.268 412 V C 0.644 176.854 176.094 0.194 0.000 1.046 412 V CA -0.353 62.085 62.300 0.230 0.000 0.970 412 V CB 0.330 32.322 31.823 0.281 0.000 1.001 412 V HN 0.989 nan 8.190 nan 0.000 0.476 413 A N 5.543 128.474 122.820 0.185 0.000 2.317 413 A HA 0.827 5.147 4.320 0.001 0.000 0.327 413 A C -0.678 176.994 177.584 0.146 0.000 1.178 413 A CA -0.507 51.618 52.037 0.147 0.000 0.817 413 A CB 1.399 20.484 19.000 0.141 0.000 1.189 413 A HN 0.621 nan 8.150 nan 0.000 0.489 414 V N 1.399 121.372 119.914 0.099 0.000 2.495 414 V HA 0.449 4.570 4.120 0.001 0.000 0.298 414 V C -0.401 175.742 176.094 0.081 0.000 1.031 414 V CA -0.597 61.759 62.300 0.094 0.000 0.871 414 V CB 1.384 33.231 31.823 0.041 0.000 0.988 414 V HN 1.031 nan 8.190 nan 0.000 0.432 415 C N 5.631 125.014 119.300 0.137 0.000 2.321 415 C HA 0.694 5.155 4.460 0.001 0.000 0.323 415 C C 0.745 175.814 174.990 0.132 0.000 1.191 415 C CA -0.327 58.778 59.018 0.146 0.000 1.455 415 C CB -0.150 27.732 27.740 0.235 0.000 2.083 415 C HN 1.043 nan 8.230 nan 0.000 0.442 416 T N 3.265 117.860 114.554 0.069 0.000 2.897 416 T HA 0.790 5.140 4.350 0.001 0.000 0.294 416 T C 0.465 175.207 174.700 0.070 0.000 1.004 416 T CA 0.422 62.550 62.100 0.047 0.000 1.106 416 T CB 1.565 70.443 68.868 0.018 0.000 0.949 416 T HN 1.534 nan 8.240 nan 0.000 0.520 417 G N 0.595 109.429 108.800 0.057 0.000 2.450 417 G HA2 0.521 4.482 3.960 0.001 0.000 0.273 417 G HA3 0.521 4.482 3.960 0.001 0.000 0.273 417 G C 0.472 175.402 174.900 0.050 0.000 1.221 417 G CA 0.413 45.559 45.100 0.078 0.000 0.900 417 G HN 0.799 nan 8.290 nan 0.000 0.483 418 E N -0.612 119.640 120.200 0.087 0.000 2.038 418 E HA 0.201 4.552 4.350 0.001 0.000 0.195 418 E C 0.777 177.300 176.600 -0.130 0.000 1.000 418 E CA 1.165 57.573 56.400 0.014 0.000 0.803 418 E CB -0.482 29.285 29.700 0.111 0.000 0.750 418 E HN 0.415 nan 8.360 nan 0.000 0.448 419 F N 1.161 121.013 119.950 -0.163 0.000 2.394 419 F HA 0.391 4.918 4.527 0.000 0.000 0.340 419 F C -0.001 175.473 175.800 -0.544 0.000 1.105 419 F CA -1.074 56.692 58.000 -0.390 0.000 1.124 419 F CB 1.682 40.320 39.000 -0.603 0.000 1.145 419 F HN -0.003 nan 8.300 nan 0.000 0.505 420 D N 3.370 123.585 120.400 -0.307 0.000 2.233 420 D HA 0.280 4.920 4.640 0.001 0.000 0.240 420 D C -0.784 175.317 176.300 -0.331 0.000 1.074 420 D CA -0.043 53.817 54.000 -0.233 0.000 0.838 420 D CB 1.294 42.053 40.800 -0.068 0.000 1.124 420 D HN 0.193 nan 8.370 nan 0.000 0.475 421 F N 1.726 121.752 119.950 0.126 0.000 2.436 421 F HA 0.467 4.994 4.527 0.000 0.000 0.340 421 F C 0.291 176.161 175.800 0.117 0.000 1.113 421 F CA -1.015 57.058 58.000 0.121 0.000 1.022 421 F CB 1.211 40.272 39.000 0.101 0.000 1.128 421 F HN 0.045 nan 8.300 nan 0.000 0.466 422 I N 2.917 123.679 120.570 0.321 0.000 2.436 422 I HA 0.659 4.829 4.170 0.001 0.000 0.289 422 I C -0.407 175.936 176.117 0.376 0.000 1.010 422 I CA -0.461 61.019 61.300 0.300 0.000 1.098 422 I CB 1.811 39.953 38.000 0.237 0.000 1.266 422 I HN 0.652 nan 8.210 nan 0.000 0.434 423 A N 3.598 126.603 122.820 0.309 0.000 2.365 423 A HA 0.712 5.033 4.320 0.001 0.000 0.318 423 A C -1.253 176.414 177.584 0.138 0.000 1.091 423 A CA -0.507 51.652 52.037 0.203 0.000 0.763 423 A CB 1.230 20.312 19.000 0.136 0.000 1.248 423 A HN 0.606 nan 8.150 nan 0.000 0.442 424 D N 2.088 122.426 120.400 -0.103 0.000 2.460 424 D HA 0.443 5.083 4.640 0.001 0.000 0.232 424 D C 0.801 177.079 176.300 -0.036 0.000 1.079 424 D CA 0.209 54.102 54.000 -0.177 0.000 0.864 424 D CB 1.014 41.378 40.800 -0.727 0.000 1.048 424 D HN 0.536 nan 8.370 nan 0.000 0.523 425 G N 1.977 110.823 108.800 0.077 0.000 3.337 425 G HA2 -0.062 3.898 3.960 0.001 0.000 0.246 425 G HA3 -0.062 3.898 3.960 0.001 0.000 0.246 425 G C 1.302 176.270 174.900 0.113 0.000 1.131 425 G CA 0.407 45.585 45.100 0.131 0.000 0.773 425 G HN 0.519 nan 8.290 nan 0.000 0.544 426 T N -0.736 113.911 114.554 0.155 0.000 2.951 426 T HA 0.007 4.357 4.350 0.001 0.000 0.268 426 T C 1.553 176.429 174.700 0.294 0.000 1.073 426 T CA 0.426 62.697 62.100 0.285 0.000 1.134 426 T CB -0.321 68.743 68.868 0.328 0.000 0.884 426 T HN 0.588 nan 8.240 nan 0.000 0.479 427 I N 1.898 122.578 120.570 0.183 0.000 6.697 427 I HA -0.279 3.892 4.170 0.001 0.000 0.126 427 I C 0.281 176.494 176.117 0.160 0.000 1.764 427 I CA 0.869 62.272 61.300 0.171 0.000 2.245 427 I CB -2.315 35.817 38.000 0.219 0.000 3.404 427 I HN 0.535 nan 8.210 nan 0.000 0.228 428 E N -0.740 119.527 120.200 0.111 0.000 2.805 428 E HA -0.289 4.061 4.350 0.001 0.000 0.266 428 E C 1.133 177.764 176.600 0.052 0.000 1.092 428 E CA 0.809 57.244 56.400 0.057 0.000 0.781 428 E CB -1.656 28.063 29.700 0.032 0.000 1.379 428 E HN 1.239 nan 8.360 nan 0.000 0.433 429 G N 0.545 109.423 108.800 0.131 0.000 2.295 429 G HA2 -0.334 3.626 3.960 0.001 0.000 0.287 429 G HA3 -0.334 3.626 3.960 0.001 0.000 0.287 429 G C -0.053 174.839 174.900 -0.014 0.000 1.055 429 G CA 0.652 45.740 45.100 -0.020 0.000 0.922 429 G HN 0.073 nan 8.290 nan 0.000 0.503 430 K N -0.167 120.335 120.400 0.170 0.000 2.183 430 K HA 0.584 4.905 4.320 0.001 0.000 0.274 430 K C 0.030 176.808 176.600 0.298 0.000 1.009 430 K CA -0.552 55.810 56.287 0.125 0.000 0.888 430 K CB 1.405 33.965 32.500 0.100 0.000 1.078 430 K HN 0.604 nan 8.250 nan 0.000 0.459 431 Y N -1.642 118.743 120.300 0.141 0.000 2.609 431 Y HA 0.682 5.232 4.550 0.001 0.000 0.342 431 Y C -0.425 175.529 175.900 0.089 0.000 1.058 431 Y CA -1.081 57.112 58.100 0.154 0.000 1.055 431 Y CB 1.657 40.226 38.460 0.181 0.000 1.292 431 Y HN 0.549 nan 8.280 nan 0.000 0.476 432 S N 1.342 117.207 115.700 0.275 0.000 2.588 432 S HA 0.652 5.122 4.470 0.001 0.000 0.269 432 S C -1.713 172.993 174.600 0.177 0.000 1.157 432 S CA -1.181 57.118 58.200 0.165 0.000 0.824 432 S CB 1.106 64.355 63.200 0.082 0.000 1.126 432 S HN 0.883 nan 8.310 nan 0.000 0.464 433 L N 2.527 123.830 121.223 0.132 0.000 2.349 433 L HA 0.396 4.736 4.340 0.001 0.000 0.275 433 L C 1.177 178.098 176.870 0.085 0.000 1.115 433 L CA 0.139 55.043 54.840 0.107 0.000 0.820 433 L CB 0.881 42.999 42.059 0.099 0.000 1.135 433 L HN 1.182 nan 8.230 nan 0.000 0.445 434 S N -0.295 115.448 115.700 0.072 0.000 2.260 434 S HA -0.397 4.074 4.470 0.001 0.000 0.224 434 S C 1.773 176.407 174.600 0.057 0.000 1.222 434 S CA 1.836 60.071 58.200 0.059 0.000 1.731 434 S CB -1.410 61.830 63.200 0.067 0.000 2.322 434 S HN 0.831 nan 8.310 nan 0.000 0.619 435 K N 1.203 121.643 120.400 0.066 0.000 1.991 435 K HA 0.224 4.545 4.320 0.001 0.000 0.212 435 K C 2.537 179.173 176.600 0.060 0.000 1.049 435 K CA 2.379 58.703 56.287 0.061 0.000 0.932 435 K CB -1.538 30.999 32.500 0.063 0.000 0.717 435 K HN 0.973 nan 8.250 nan 0.000 0.441 436 G N -0.103 108.740 108.800 0.073 0.000 2.692 436 G HA2 0.166 4.126 3.960 0.001 0.000 0.209 436 G HA3 0.166 4.126 3.960 0.001 0.000 0.209 436 G C 1.344 176.312 174.900 0.114 0.000 1.166 436 G CA 1.076 46.231 45.100 0.092 0.000 0.844 436 G HN 0.811 nan 8.290 nan 0.000 0.596 437 T N -0.073 114.562 114.554 0.134 0.000 2.770 437 T HA 0.359 4.710 4.350 0.001 0.000 0.281 437 T C 0.427 175.188 174.700 0.102 0.000 0.981 437 T CA -0.654 61.535 62.100 0.149 0.000 0.955 437 T CB 0.986 69.987 68.868 0.221 0.000 1.060 437 T HN 0.046 nan 8.240 nan 0.000 0.531 441 S N 1.506 117.065 115.700 -0.235 0.000 2.681 441 S HA 0.589 5.059 4.470 0.001 0.000 0.270 441 S C 1.695 175.866 174.600 -0.715 0.000 1.209 441 S CA -0.595 57.323 58.200 -0.470 0.000 0.988 441 S CB 0.874 63.908 63.200 -0.277 0.000 1.006 441 S HN 0.307 nan 8.310 nan 0.000 0.558 442 V N 1.771 121.162 119.914 -0.872 0.000 2.363 442 V HA -0.193 3.927 4.120 0.001 0.000 0.254 442 V C 2.628 178.544 176.094 -0.296 0.000 1.074 442 V CA 2.424 64.362 62.300 -0.603 0.000 1.069 442 V CB -1.027 30.597 31.823 -0.333 0.000 0.659 442 V HN 0.854 nan 8.190 nan 0.000 0.455 443 E N 0.655 120.713 120.200 -0.235 0.000 2.208 443 E HA -0.153 4.198 4.350 0.001 0.000 0.193 443 E C 1.169 177.706 176.600 -0.105 0.000 0.988 443 E CA 1.409 57.726 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 0.945 nan 8.360 nan 0.000 0.478 444 D N 0.242 120.571 120.400 -0.118 0.000 2.535 444 D HA 0.110 4.750 4.640 0.001 0.000 0.229 444 D C 0.942 177.212 176.300 -0.050 0.000 1.238 444 D CA -0.375 53.583 54.000 -0.070 0.000 0.824 444 D CB -0.628 40.134 40.800 -0.062 0.000 1.045 444 D HN 0.185 nan 8.370 nan 0.000 0.500 445 I N -2.326 118.212 120.570 -0.053 0.000 2.823 445 I HA 0.443 4.613 4.170 0.001 0.000 0.290 445 I C -2.119 173.982 176.117 -0.028 0.000 1.091 445 I CA -2.199 59.085 61.300 -0.027 0.000 1.365 445 I CB 0.292 38.299 38.000 0.012 0.000 1.427 445 I HN -0.299 nan 8.210 nan 0.000 0.583 446 P HA 0.049 nan 4.420 nan 0.000 0.267 446 P C -0.919 176.378 177.300 -0.006 0.000 1.205 446 P CA -0.170 62.898 63.100 -0.053 0.000 0.765 446 P CB 0.680 32.251 31.700 -0.215 0.000 0.828 447 C N 4.852 124.224 119.300 0.119 0.000 2.607 447 C HA 0.556 5.016 4.460 0.001 0.000 0.350 447 C C -0.181 174.960 174.990 0.252 0.000 1.101 447 C CA -0.344 58.789 59.018 0.191 0.000 1.282 447 C CB 0.454 28.269 27.740 0.126 0.000 1.825 447 C HN 0.564 nan 8.230 nan 0.000 0.460 448 V N 3.654 123.752 119.914 0.308 0.000 3.177 448 V HA 1.056 5.177 4.120 0.001 0.000 0.319 448 V C 0.041 176.304 176.094 0.282 0.000 1.125 448 V CA -0.080 62.359 62.300 0.231 0.000 1.029 448 V CB 1.544 33.455 31.823 0.147 0.000 1.119 448 V HN 1.510 nan 8.190 nan 0.000 0.452 449 A N 1.026 123.977 122.820 0.218 0.000 2.469 449 A HA 0.933 5.253 4.320 0.001 0.000 0.299 449 A C -1.071 176.558 177.584 0.075 0.000 1.098 449 A CA -0.709 51.437 52.037 0.181 0.000 0.737 449 A CB 2.102 21.288 19.000 0.311 0.000 1.312 449 A HN 1.493 nan 8.150 nan 0.000 0.414 450 V N 1.600 121.505 119.914 -0.014 0.000 2.623 450 V HA 0.588 4.708 4.120 0.001 0.000 0.304 450 V C -0.670 175.343 176.094 -0.134 0.000 1.054 450 V CA -0.390 61.887 62.300 -0.038 0.000 0.882 450 V CB 1.609 33.416 31.823 -0.026 0.000 1.002 450 V HN 1.165 nan 8.190 nan 0.000 0.424 468 L N 3.267 124.031 121.223 -0.765 0.000 2.131 468 L HA 0.220 4.560 4.340 0.001 0.000 0.210 468 L C 2.023 178.670 176.870 -0.372 0.000 1.092 468 L CA 2.555 56.883 54.840 -0.854 0.000 0.759 468 L CB -1.080 40.437 42.059 -0.903 0.000 0.903 468 L HN 0.391 nan 8.230 nan 0.000 0.435 469 G N -1.270 107.364 108.800 -0.277 0.000 2.440 469 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 469 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 469 G C 1.508 176.314 174.900 -0.157 0.000 1.154 469 G CA 0.959 45.941 45.100 -0.197 0.000 0.767 469 G HN 0.517 nan 8.290 nan 0.000 0.552 470 S N 0.232 115.859 115.700 -0.122 0.000 2.406 470 S HA -0.073 4.398 4.470 0.001 0.000 0.228 470 S C 2.449 177.015 174.600 -0.058 0.000 1.020 470 S CA 1.508 59.674 58.200 -0.057 0.000 0.965 470 S CB -0.375 62.865 63.200 0.067 0.000 0.798 470 S HN 0.417 nan 8.310 nan 0.000 0.488 471 T N 3.112 117.617 114.554 -0.082 0.000 2.643 471 T HA 0.024 4.375 4.350 0.001 0.000 0.264 471 T C 1.767 176.444 174.700 -0.038 0.000 1.045 471 T CA 1.186 63.262 62.100 -0.040 0.000 1.155 471 T CB -0.488 68.369 68.868 -0.017 0.000 0.863 471 T HN 0.298 nan 8.240 nan 0.000 0.420 472 I N 1.449 121.979 120.570 -0.068 0.000 2.194 472 I HA -0.244 3.927 4.170 0.001 0.000 0.246 472 I C 2.902 179.000 176.117 -0.031 0.000 1.093 472 I CA 1.217 62.491 61.300 -0.044 0.000 1.355 472 I CB -0.516 37.448 38.000 -0.059 0.000 1.046 472 I HN 0.209 nan 8.210 nan 0.000 0.413 473 A N -0.286 122.500 122.820 -0.058 0.000 1.940 473 A HA -0.235 4.085 4.320 0.001 0.000 0.219 473 A C 2.401 179.972 177.584 -0.021 0.000 1.176 473 A CA 1.902 53.904 52.037 -0.058 0.000 0.631 473 A CB -1.091 17.834 19.000 -0.125 0.000 0.814 473 A HN 0.561 nan 8.150 nan 0.000 0.446 474 C N -1.055 118.239 119.300 -0.011 0.000 2.475 474 C HA 0.001 4.461 4.460 0.001 0.000 0.279 474 C C 2.852 177.851 174.990 0.015 0.000 1.322 474 C CA 0.969 59.993 59.018 0.009 0.000 1.734 474 C CB -0.850 26.898 27.740 0.014 0.000 2.005 474 C HN 0.571 nan 8.230 nan 0.000 0.495 475 M N 0.784 120.394 119.600 0.016 0.000 2.099 475 M HA -0.023 4.457 4.480 0.001 0.000 0.262 475 M C 1.993 178.313 176.300 0.032 0.000 1.067 475 M CA 1.728 57.043 55.300 0.025 0.000 1.124 475 M CB -1.300 31.318 32.600 0.030 0.000 1.353 475 M HN 0.328 nan 8.290 nan 0.000 0.410 476 I N -0.134 120.458 120.570 0.036 0.000 2.286 476 I HA -0.170 4.000 4.170 0.001 0.000 0.248 476 I C 2.539 178.696 176.117 0.067 0.000 1.115 476 I CA 1.242 62.574 61.300 0.053 0.000 1.392 476 I CB -1.069 36.965 38.000 0.056 0.000 1.065 476 I HN 0.334 nan 8.210 nan 0.000 0.418 477 G N 0.674 109.510 108.800 0.061 0.000 2.432 477 G HA2 -0.178 3.782 3.960 0.001 0.000 0.219 477 G HA3 -0.178 3.782 3.960 0.001 0.000 0.219 477 G C 1.662 176.624 174.900 0.103 0.000 1.135 477 G CA 0.828 45.983 45.100 0.092 0.000 0.767 477 G HN 0.511 nan 8.290 nan 0.000 0.550 478 G N -0.692 108.123 108.800 0.025 0.000 2.623 478 G HA2 0.090 4.050 3.960 0.001 0.000 0.214 478 G HA3 0.090 4.050 3.960 0.001 0.000 0.214 478 G C 0.833 175.715 174.900 -0.029 0.000 1.138 478 G CA -0.146 44.910 45.100 -0.073 0.000 0.794 478 G HN 0.288 nan 8.290 nan 0.000 0.535 479 Q N 1.160 120.996 119.800 0.060 0.000 2.337 479 Q HA 0.229 4.569 4.340 0.001 0.000 0.270 479 Q C -2.179 173.903 176.000 0.136 0.000 1.002 479 Q CA -1.312 54.537 55.803 0.075 0.000 0.888 479 Q CB 1.122 29.901 28.738 0.068 0.000 1.222 479 Q HN 0.198 nan 8.270 nan 0.000 0.400 480 P HA 0.166 nan 4.420 nan 0.000 0.281 480 P C 0.540 177.879 177.300 0.065 0.000 1.281 480 P CA -0.466 62.709 63.100 0.126 0.000 0.811 480 P CB 0.665 32.419 31.700 0.090 0.000 1.154 481 S N -0.310 115.414 115.700 0.040 0.000 2.423 481 S HA -0.204 4.267 4.470 0.001 0.000 0.238 481 S C 0.952 175.556 174.600 0.007 0.000 1.028 481 S CA 1.701 59.906 58.200 0.008 0.000 1.000 481 S CB -0.748 62.450 63.200 -0.004 0.000 0.797 481 S HN 0.463 nan 8.310 nan 0.000 0.487 482 E N 0.629 120.841 120.200 0.020 0.000 2.465 482 E HA 0.285 4.635 4.350 0.001 0.000 0.191 482 E C 1.079 177.697 176.600 0.031 0.000 1.053 482 E CA 0.252 56.664 56.400 0.020 0.000 0.869 482 E CB -0.198 29.515 29.700 0.021 0.000 0.977 482 E HN 0.457 nan 8.360 nan 0.000 0.483 483 G N 0.984 109.805 108.800 0.036 0.000 2.486 483 G HA2 0.130 4.091 3.960 0.001 0.000 0.272 483 G HA3 0.130 4.091 3.960 0.001 0.000 0.272 483 G C -0.429 174.504 174.900 0.055 0.000 1.426 483 G CA -0.465 44.666 45.100 0.051 0.000 1.058 483 G HN 0.244 nan 8.290 nan 0.000 0.531 484 N N -1.850 116.895 118.700 0.075 0.000 2.519 484 N HA 0.211 4.951 4.740 0.001 0.000 0.291 484 N C 0.633 176.187 175.510 0.073 0.000 1.107 484 N CA -0.653 52.436 53.050 0.064 0.000 0.904 484 N CB 1.636 40.170 38.487 0.077 0.000 1.500 484 N HN 0.284 nan 8.380 nan 0.000 0.510 485 L N 4.073 125.333 121.223 0.062 0.000 2.013 485 L HA 0.041 4.382 4.340 0.001 0.000 0.212 485 L C 1.505 178.465 176.870 0.151 0.000 1.073 485 L CA 1.907 56.803 54.840 0.093 0.000 0.753 485 L CB -0.837 41.274 42.059 0.086 0.000 0.890 485 L HN 0.757 nan 8.230 nan 0.000 0.432 486 F N -0.270 119.664 119.950 -0.027 0.000 2.075 486 F HA -0.223 4.304 4.527 0.000 0.000 0.297 486 F C 2.636 178.446 175.800 0.016 0.000 1.113 486 F CA 1.966 59.948 58.000 -0.030 0.000 1.218 486 F CB -0.683 38.254 39.000 -0.106 0.000 0.984 486 F HN 0.269 nan 8.300 nan 0.000 0.472 487 H N -0.003 119.046 119.070 -0.034 0.000 2.387 487 H HA -0.059 4.498 4.556 0.001 0.000 0.299 487 H C 2.360 177.617 175.328 -0.119 0.000 1.099 487 H CA 1.260 57.218 56.048 -0.149 0.000 1.315 487 H CB -1.070 28.672 29.762 -0.033 0.000 1.380 487 H HN 0.371 nan 8.280 nan 0.000 0.513 488 A N 0.554 123.422 122.820 0.080 0.000 1.877 488 A HA -0.124 4.196 4.320 0.001 0.000 0.216 488 A C 2.861 180.454 177.584 0.015 0.000 1.186 488 A CA 1.787 53.854 52.037 0.050 0.000 0.620 488 A CB -0.891 18.145 19.000 0.060 0.000 0.822 488 A HN 0.224 nan 8.150 nan 0.000 0.443 489 V N -0.218 119.696 119.914 -0.001 0.000 2.287 489 V HA -0.256 3.865 4.120 0.001 0.000 0.248 489 V C 2.577 178.638 176.094 -0.055 0.000 1.053 489 V CA 2.065 64.359 62.300 -0.010 0.000 1.027 489 V CB -0.971 30.872 31.823 0.034 0.000 0.646 489 V HN 0.373 nan 8.190 nan 0.000 0.447 490 V N 0.382 120.200 119.914 -0.160 0.000 2.287 490 V HA -0.286 3.835 4.120 0.001 0.000 0.248 490 V C 2.765 178.837 176.094 -0.036 0.000 1.053 490 V CA 2.045 64.253 62.300 -0.154 0.000 1.027 490 V CB -1.329 30.318 31.823 -0.293 0.000 0.646 490 V HN 0.561 nan 8.190 nan 0.000 0.447 491 A N 0.724 123.538 122.820 -0.010 0.000 1.884 491 A HA -0.216 4.104 4.320 0.001 0.000 0.219 491 A C 2.459 180.103 177.584 0.100 0.000 1.197 491 A CA 2.414 54.489 52.037 0.064 0.000 0.637 491 A CB -1.472 17.562 19.000 0.057 0.000 0.827 491 A HN 0.554 nan 8.150 nan 0.000 0.450 492 G N -0.838 107.994 108.800 0.054 0.000 2.446 492 G HA2 -0.150 3.810 3.960 0.001 0.000 0.217 492 G HA3 -0.150 3.810 3.960 0.001 0.000 0.217 492 G C 1.520 176.454 174.900 0.056 0.000 1.168 492 G CA 1.352 46.480 45.100 0.046 0.000 0.771 492 G HN 0.377 nan 8.290 nan 0.000 0.551 493 V N 1.162 121.100 119.914 0.039 0.000 2.407 493 V HA -0.173 3.948 4.120 0.001 0.000 0.248 493 V C 2.961 179.107 176.094 0.087 0.000 1.055 493 V CA 1.704 64.035 62.300 0.053 0.000 1.049 493 V CB -0.337 31.499 31.823 0.022 0.000 0.662 493 V HN 0.303 nan 8.190 nan 0.000 0.455 494 M N -0.912 118.745 119.600 0.094 0.000 2.059 494 M HA -0.179 4.301 4.480 0.001 0.000 0.259 494 M C 2.313 178.659 176.300 0.077 0.000 1.072 494 M CA 1.887 57.272 55.300 0.143 0.000 1.117 494 M CB -1.062 31.689 32.600 0.251 0.000 1.320 494 M HN 0.292 nan 8.290 nan 0.000 0.408 495 L N -0.803 120.450 121.223 0.049 0.000 1.978 495 L HA -0.329 4.011 4.340 0.001 0.000 0.218 495 L C 2.666 179.394 176.870 -0.236 0.000 1.075 495 L CA 2.129 56.786 54.840 -0.305 0.000 0.767 495 L CB -0.708 41.278 42.059 -0.122 0.000 0.890 495 L HN 0.220 nan 8.230 nan 0.000 0.434 496 Y N 0.718 120.920 120.300 -0.162 0.000 2.097 496 Y HA -0.368 4.182 4.550 0.000 0.000 0.282 496 Y C 2.697 178.528 175.900 -0.116 0.000 1.152 496 Y CA 2.393 60.417 58.100 -0.126 0.000 1.136 496 Y CB -0.224 38.194 38.460 -0.070 0.000 0.975 496 Y HN 0.071 nan 8.280 nan 0.000 0.498 497 K N 0.271 120.675 120.400 0.006 0.000 2.063 497 K HA -0.163 4.158 4.320 0.001 0.000 0.208 497 K C 2.202 178.709 176.600 -0.155 0.000 1.048 497 K CA 1.396 57.648 56.287 -0.058 0.000 0.928 497 K CB -0.763 31.741 32.500 0.006 0.000 0.713 497 K HN 0.415 nan 8.250 nan 0.000 0.442 498 A N 0.504 123.204 122.820 -0.200 0.000 1.851 498 A HA -0.132 4.188 4.320 0.001 0.000 0.216 498 A C 2.371 179.756 177.584 -0.331 0.000 1.195 498 A CA 2.264 54.133 52.037 -0.279 0.000 0.622 498 A CB -1.284 17.405 19.000 -0.519 0.000 0.831 498 A HN 0.386 nan 8.150 nan 0.000 0.444 499 A N -0.605 121.966 122.820 -0.415 0.000 1.986 499 A HA 0.038 4.358 4.320 0.001 0.000 0.220 499 A C 2.377 179.755 177.584 -0.343 0.000 1.171 499 A CA 2.150 53.960 52.037 -0.379 0.000 0.640 499 A CB -1.421 17.343 19.000 -0.393 0.000 0.811 499 A HN 0.796 nan 8.150 nan 0.000 0.451 500 G N -0.718 107.875 108.800 -0.345 0.000 2.433 500 G HA2 -0.103 3.858 3.960 0.001 0.000 0.216 500 G HA3 -0.103 3.858 3.960 0.001 0.000 0.216 500 G C 1.811 176.675 174.900 -0.059 0.000 1.186 500 G CA 2.391 47.373 45.100 -0.197 0.000 0.779 500 G HN 0.816 nan 8.290 nan 0.000 0.543 501 K N 1.027 121.379 120.400 -0.080 0.000 2.009 501 K HA 0.015 4.335 4.320 0.001 0.000 0.210 501 K C 2.399 178.973 176.600 -0.044 0.000 1.049 501 K CA 1.543 57.805 56.287 -0.040 0.000 0.929 501 K CB -0.936 31.534 32.500 -0.050 0.000 0.714 501 K HN 0.415 nan 8.250 nan 0.000 0.440 502 I N 0.696 121.210 120.570 -0.093 0.000 2.145 502 I HA -0.324 3.846 4.170 0.001 0.000 0.244 502 I C 3.007 179.068 176.117 -0.094 0.000 1.075 502 I CA 1.556 62.800 61.300 -0.094 0.000 1.332 502 I CB -0.488 37.432 38.000 -0.132 0.000 1.033 502 I HN 0.474 nan 8.210 nan 0.000 0.410 503 A N 0.861 123.587 122.820 -0.157 0.000 1.873 503 A HA -0.215 4.105 4.320 0.001 0.000 0.215 503 A C 2.500 180.084 177.584 -0.000 0.000 1.186 503 A CA 2.084 53.986 52.037 -0.224 0.000 0.616 503 A CB -0.952 17.662 19.000 -0.643 0.000 0.823 503 A HN 0.534 nan 8.150 nan 0.000 0.442 504 S N 0.040 115.860 115.700 0.201 0.000 2.420 504 S HA -0.236 4.234 4.470 0.001 0.000 0.237 504 S C 1.556 176.224 174.600 0.112 0.000 1.023 504 S CA 1.738 60.107 58.200 0.281 0.000 0.991 504 S CB -0.434 62.889 63.200 0.204 0.000 0.792 504 S HN 0.679 nan 8.310 nan 0.000 0.488 505 E N 1.208 121.438 120.200 0.050 0.000 2.086 505 E HA 0.061 4.411 4.350 0.001 0.000 0.190 505 E C 1.820 178.429 176.600 0.014 0.000 0.975 505 E CA 0.810 57.223 56.400 0.021 0.000 0.813 505 E CB -0.010 29.692 29.700 0.002 0.000 0.768 505 E HN 0.584 nan 8.360 nan 0.000 0.457 506 K N 0.470 120.870 120.400 0.001 0.000 2.505 506 K HA 0.070 4.390 4.320 0.001 0.000 0.192 506 K C 0.428 177.028 176.600 0.000 0.000 1.025 506 K CA -0.025 56.256 56.287 -0.010 0.000 1.086 506 K CB -0.068 32.412 32.500 -0.032 0.000 0.840 506 K HN 0.208 nan 8.250 nan 0.000 0.514 507 C N -1.037 118.281 119.300 0.030 0.000 2.505 507 C HA 0.448 4.908 4.460 0.001 0.000 0.358 507 C C 0.661 175.676 174.990 0.041 0.000 1.226 507 C CA -1.039 58.006 59.018 0.045 0.000 1.900 507 C CB 1.044 28.854 27.740 0.116 0.000 2.306 507 C HN 0.255 nan 8.230 nan 0.000 0.512 508 N N 0.433 119.153 118.700 0.034 0.000 2.200 508 N HA 0.426 5.167 4.740 0.001 0.000 0.224 508 N C 0.445 175.965 175.510 0.017 0.000 1.179 508 N CA 0.860 53.922 53.050 0.019 0.000 0.877 508 N CB 1.261 39.752 38.487 0.007 0.000 1.072 508 N HN 1.196 nan 8.380 nan 0.000 0.519 509 G N -0.212 108.609 108.800 0.034 0.000 2.356 509 G HA2 -0.054 3.907 3.960 0.001 0.000 0.288 509 G HA3 -0.054 3.907 3.960 0.001 0.000 0.288 509 G C 0.133 175.057 174.900 0.040 0.000 1.302 509 G CA -0.279 44.831 45.100 0.016 0.000 0.887 509 G HN -0.053 nan 8.290 nan 0.000 0.521 510 S N -0.208 115.491 115.700 -0.000 0.000 2.370 510 S HA -0.062 4.408 4.470 0.001 0.000 0.226 510 S C 2.568 177.195 174.600 0.045 0.000 1.033 510 S CA 2.495 60.695 58.200 -0.001 0.000 1.011 510 S CB -0.778 62.394 63.200 -0.046 0.000 0.852 510 S HN 1.513 nan 8.310 nan 0.000 0.457 511 G N 2.186 110.991 108.800 0.008 0.000 2.511 511 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 511 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 511 G C 1.701 176.603 174.900 0.003 0.000 1.218 511 G CA 1.574 46.666 45.100 -0.013 0.000 0.788 511 G HN 0.674 nan 8.290 nan 0.000 0.560 512 S N 0.228 115.941 115.700 0.021 0.000 2.423 512 S HA -0.054 4.417 4.470 0.001 0.000 0.231 512 S C 2.071 176.685 174.600 0.022 0.000 1.014 512 S CA 1.197 59.402 58.200 0.009 0.000 0.965 512 S CB -0.482 62.723 63.200 0.007 0.000 0.785 512 S HN 0.349 nan 8.310 nan 0.000 0.495 513 F N 2.370 122.288 119.950 -0.053 0.000 2.126 513 F HA -0.157 4.370 4.527 0.001 0.000 0.299 513 F C 2.676 178.453 175.800 -0.039 0.000 1.096 513 F CA 2.013 59.985 58.000 -0.047 0.000 1.255 513 F CB -0.545 38.427 39.000 -0.047 0.000 0.997 513 F HN 0.234 nan 8.300 nan 0.000 0.479 514 Q N -0.250 119.576 119.800 0.043 0.000 2.020 514 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 514 Q C 2.426 178.379 176.000 -0.079 0.000 0.982 514 Q CA 2.393 58.147 55.803 -0.081 0.000 0.838 514 Q CB -0.454 28.123 28.738 -0.268 0.000 0.899 514 Q HN 0.477 nan 8.270 nan 0.000 0.423 515 V N -0.074 119.792 119.914 -0.079 0.000 2.548 515 V HA -0.147 3.973 4.120 0.001 0.000 0.249 515 V C 1.737 177.779 176.094 -0.087 0.000 1.055 515 V CA 1.711 63.983 62.300 -0.048 0.000 1.065 515 V CB -0.284 31.512 31.823 -0.044 0.000 0.681 515 V HN 0.323 nan 8.190 nan 0.000 0.462 516 E N 0.272 120.384 120.200 -0.147 0.000 2.204 516 E HA -0.163 4.188 4.350 0.001 0.000 0.195 516 E C 2.072 178.521 176.600 -0.251 0.000 0.990 516 E CA 1.632 57.924 56.400 -0.179 0.000 0.821 516 E CB -0.315 29.276 29.700 -0.182 0.000 0.750 516 E HN 0.702 nan 8.360 nan 0.000 0.477 517 L N 0.328 121.331 121.223 -0.367 0.000 2.027 517 L HA -0.140 4.200 4.340 0.001 0.000 0.206 517 L C 2.334 179.103 176.870 -0.168 0.000 1.074 517 L CA 0.922 55.538 54.840 -0.373 0.000 0.745 517 L CB -0.153 41.637 42.059 -0.449 0.000 0.898 517 L HN 0.066 nan 8.230 nan 0.000 0.433 518 I N 0.044 120.584 120.570 -0.051 0.000 2.208 518 I HA -0.346 3.824 4.170 0.001 0.000 0.245 518 I C 2.088 178.199 176.117 -0.011 0.000 1.097 518 I CA 1.420 62.718 61.300 -0.002 0.000 1.363 518 I CB -0.452 37.585 38.000 0.061 0.000 1.051 518 I HN 0.320 nan 8.210 nan 0.000 0.413 519 D N 0.870 121.249 120.400 -0.036 0.000 2.104 519 D HA -0.175 4.465 4.640 0.001 0.000 0.194 519 D C 2.271 178.579 176.300 0.012 0.000 0.994 519 D CA 1.693 55.689 54.000 -0.008 0.000 0.830 519 D CB -0.235 40.541 40.800 -0.040 0.000 0.959 519 D HN 0.357 nan 8.370 nan 0.000 0.452 520 A N 0.571 123.345 122.820 -0.076 0.000 1.908 520 A HA -0.148 4.173 4.320 0.001 0.000 0.218 520 A C 2.439 179.947 177.584 -0.126 0.000 1.181 520 A CA 0.987 52.953 52.037 -0.118 0.000 0.627 520 A CB -0.841 18.041 19.000 -0.196 0.000 0.818 520 A HN 0.243 nan 8.150 nan 0.000 0.445 521 L N -2.202 118.953 121.223 -0.113 0.000 2.079 521 L HA -0.220 4.120 4.340 0.001 0.000 0.210 521 L C 2.591 179.443 176.870 -0.032 0.000 1.081 521 L CA 1.931 56.711 54.840 -0.101 0.000 0.752 521 L CB -0.513 41.511 42.059 -0.058 0.000 0.896 521 L HN 0.649 nan 8.230 nan 0.000 0.433 522 Y N 0.556 120.807 120.300 -0.081 0.000 2.184 522 Y HA -0.187 4.363 4.550 0.001 0.000 0.290 522 Y C 2.768 178.645 175.900 -0.039 0.000 1.129 522 Y CA 1.376 59.447 58.100 -0.049 0.000 1.144 522 Y CB -0.069 38.367 38.460 -0.039 0.000 0.995 522 Y HN -0.054 nan 8.280 nan 0.000 0.513 523 R N -0.564 119.951 120.500 0.025 0.000 2.073 523 R HA -0.159 4.181 4.340 0.001 0.000 0.234 523 R C 2.063 178.307 176.300 -0.093 0.000 1.134 523 R CA 1.474 57.547 56.100 -0.046 0.000 0.952 523 R CB -0.687 29.630 30.300 0.029 0.000 0.850 523 R HN 0.286 nan 8.270 nan 0.000 0.433 524 L N 0.717 121.881 121.223 -0.097 0.000 2.043 524 L HA -0.198 4.143 4.340 0.001 0.000 0.212 524 L C 2.528 179.419 176.870 0.036 0.000 1.075 524 L CA 2.264 57.059 54.840 -0.076 0.000 0.752 524 L CB -1.012 40.845 42.059 -0.337 0.000 0.891 524 L HN 0.397 nan 8.230 nan 0.000 0.432 525 T N -5.465 109.056 114.554 -0.056 0.000 3.054 525 T HA -0.039 4.311 4.350 0.001 0.000 0.259 525 T C 1.983 176.627 174.700 -0.093 0.000 1.092 525 T CA 0.096 62.183 62.100 -0.022 0.000 1.121 525 T CB -0.042 68.794 68.868 -0.052 0.000 0.912 525 T HN -0.020 nan 8.240 nan 0.000 0.489 526 R N 2.436 122.811 120.500 -0.209 0.000 2.235 526 R HA 0.150 4.490 4.340 0.001 0.000 0.213 526 R C 0.619 176.864 176.300 -0.093 0.000 1.059 526 R CA 0.550 56.521 56.100 -0.216 0.000 0.997 526 R CB -0.256 29.813 30.300 -0.385 0.000 0.884 526 R HN 0.847 nan 8.270 nan 0.000 0.462 527 E N -0.182 119.996 120.200 -0.037 0.000 2.255 527 E HA 0.258 4.608 4.350 0.001 0.000 0.245 527 E C -1.092 175.542 176.600 0.057 0.000 0.909 527 E CA -0.662 55.743 56.400 0.008 0.000 0.747 527 E CB 0.489 30.201 29.700 0.020 0.000 1.215 527 E HN -0.199 nan 8.360 nan 0.000 0.424 528 N N 2.604 121.318 118.700 0.024 0.000 2.454 528 N HA 0.015 4.755 4.740 0.001 0.000 0.285 528 N C -0.659 174.815 175.510 -0.061 0.000 1.233 528 N CA 0.340 53.396 53.050 0.011 0.000 1.036 528 N CB 0.628 39.097 38.487 -0.029 0.000 1.423 528 N HN 0.630 nan 8.380 nan 0.000 0.495 529 T N -1.586 112.925 114.554 -0.071 0.000 3.732 529 T HA 0.311 4.661 4.350 0.001 0.000 0.234 529 T C -2.114 172.317 174.700 -0.449 0.000 1.146 529 T CA -1.536 60.461 62.100 -0.171 0.000 1.454 529 T CB 1.163 69.999 68.868 -0.053 0.000 0.910 529 T HN -0.000 nan 8.240 nan 0.000 0.640 530 P HA -0.017 nan 4.420 nan 0.000 0.220 530 P C 2.069 178.923 177.300 -0.744 0.000 1.144 530 P CA 1.061 63.251 63.100 -1.517 0.000 0.800 530 P CB -0.179 30.799 31.700 -1.204 0.000 0.772 531 V N -0.849 118.821 119.914 -0.408 0.000 2.453 531 V HA -0.314 3.806 4.120 0.001 0.000 0.252 531 V C 2.340 178.353 176.094 -0.135 0.000 1.068 531 V CA 2.956 65.127 62.300 -0.215 0.000 1.070 531 V CB -1.828 29.907 31.823 -0.146 0.000 0.664 531 V HN 0.128 nan 8.190 nan 0.000 0.461 532 T N -0.819 113.661 114.554 -0.123 0.000 2.821 532 T HA -0.049 4.301 4.350 0.001 0.000 0.267 532 T C 0.531 175.331 174.700 0.167 0.000 1.046 532 T CA 0.655 62.776 62.100 0.034 0.000 1.139 532 T CB -0.307 68.631 68.868 0.115 0.000 0.871 532 T HN 0.712 nan 8.240 nan 0.000 0.454 533 W N 1.231 122.511 121.300 -0.033 0.000 2.223 533 W HA 0.517 5.178 4.660 0.001 0.000 0.334 533 W C 1.553 178.051 176.519 -0.035 0.000 1.334 533 W CA -1.561 55.762 57.345 -0.036 0.000 1.246 533 W CB -0.534 28.902 29.460 -0.039 0.000 1.184 533 W HN 0.166 nan 8.180 nan 0.000 0.563 534 A N 4.960 127.890 122.820 0.184 0.000 1.892 534 A HA -0.113 4.207 4.320 0.001 0.000 0.218 534 A C -0.898 176.724 177.584 0.064 0.000 1.188 534 A CA 1.019 53.105 52.037 0.081 0.000 0.631 534 A CB -2.334 16.680 19.000 0.024 0.000 0.822 534 A HN 0.462 nan 8.150 nan 0.000 0.447 535 P HA 0.245 nan 4.420 nan 0.000 0.271 535 P C -1.069 176.256 177.300 0.041 0.000 1.216 535 P CA 0.208 63.330 63.100 0.037 0.000 0.771 535 P CB 0.660 32.391 31.700 0.051 0.000 0.864 536 K N 2.334 122.738 120.400 0.007 0.000 2.185 536 K HA 0.451 4.772 4.320 0.001 0.000 0.269 536 K C -0.428 176.184 176.600 0.021 0.000 0.987 536 K CA -0.944 55.353 56.287 0.016 0.000 0.865 536 K CB 1.159 33.668 32.500 0.015 0.000 1.090 536 K HN 0.290 nan 8.250 nan 0.000 0.450 537 L N 3.396 124.634 121.223 0.025 0.000 2.276 537 L HA 0.300 4.641 4.340 0.001 0.000 0.286 537 L C -0.242 176.646 176.870 0.029 0.000 1.024 537 L CA 0.220 55.073 54.840 0.021 0.000 0.826 537 L CB 0.922 42.980 42.059 -0.002 0.000 1.211 537 L HN 0.828 nan 8.230 nan 0.000 0.422 538 T N 0.660 115.251 114.554 0.062 0.000 2.919 538 T HA 0.519 4.869 4.350 0.001 0.000 0.282 538 T C 0.164 174.899 174.700 0.058 0.000 1.020 538 T CA -0.674 61.483 62.100 0.095 0.000 0.994 538 T CB 0.823 69.785 68.868 0.158 0.000 1.180 538 T HN 0.499 nan 8.240 nan 0.000 0.566 539 H N 0.077 119.224 119.070 0.129 0.000 2.505 539 H HA 0.574 5.130 4.556 0.001 0.000 0.355 539 H C 0.943 176.359 175.328 0.146 0.000 1.179 539 H CA 0.143 56.272 56.048 0.136 0.000 1.343 539 H CB 1.253 31.078 29.762 0.104 0.000 1.501 539 H HN 1.084 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 4.350 4.350 0.001 0.000 0.228 540 T CA 0.000 62.219 62.100 0.198 0.000 1.349 540 T CB 0.000 68.982 68.868 0.189 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658