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 3ne2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MTMTLAKRFT AEVVGTFILV FFGPGAAVIT LMIANGADKP NEFNIGIGAL DATA SEQUENCE GGLGDWFAIG MAFALAIAAV IYSLGRISGA HINPAVTIAL WSIGRFPGRE DATA SEQUENCE VVPYIVAQFI GAALGSLLFL ACVGPAAATV GGLGATAPFP GIGYGQAILT DATA SEQUENCE EAIGTFLLML VIMGVAVDER APPGFAGLVI GLTVGGIITT IGNITGSSLN DATA SEQUENCE PARTFGPYLG DSLMGINLWQ YFPIYVIGPI VGAVAAAWLY NYLAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 T N 2.176 116.754 114.554 0.040 0.000 2.890 2 T HA 0.546 4.895 4.350 -0.001 0.000 0.295 2 T C -0.348 174.383 174.700 0.051 0.000 0.993 2 T CA -0.443 61.687 62.100 0.050 0.000 0.979 2 T CB 1.282 70.179 68.868 0.048 0.000 0.967 2 T HN 0.162 nan 8.240 nan 0.000 0.441 3 M N 2.490 122.128 119.600 0.063 0.000 2.242 3 M HA 0.225 4.705 4.480 -0.001 0.000 0.344 3 M C 1.233 177.575 176.300 0.070 0.000 1.140 3 M CA -0.298 55.039 55.300 0.062 0.000 1.160 3 M CB 0.553 33.193 32.600 0.068 0.000 1.491 3 M HN 0.641 nan 8.290 nan 0.000 0.459 4 T N 1.368 115.957 114.554 0.060 0.000 2.939 4 T HA 0.004 4.354 4.350 -0.001 0.000 0.319 4 T C 1.278 176.032 174.700 0.090 0.000 1.082 4 T CA -0.291 61.845 62.100 0.060 0.000 1.133 4 T CB 0.318 69.212 68.868 0.043 0.000 1.019 4 T HN 0.589 nan 8.240 nan 0.000 0.548 5 L N 5.096 126.375 121.223 0.094 0.000 2.081 5 L HA 0.030 4.370 4.340 -0.001 0.000 0.212 5 L C 2.666 179.636 176.870 0.166 0.000 1.080 5 L CA 2.605 57.534 54.840 0.148 0.000 0.754 5 L CB -1.330 40.798 42.059 0.114 0.000 0.893 5 L HN 0.902 nan 8.230 nan 0.000 0.433 6 A N -0.726 122.151 122.820 0.095 0.000 1.917 6 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 6 A C 2.389 180.053 177.584 0.134 0.000 1.182 6 A CA 2.247 54.328 52.037 0.074 0.000 0.633 6 A CB -0.536 18.477 19.000 0.022 0.000 0.819 6 A HN 0.556 nan 8.150 nan 0.000 0.448 7 K N -1.172 119.296 120.400 0.112 0.000 2.243 7 K HA 0.034 4.353 4.320 -0.001 0.000 0.201 7 K C 2.207 178.873 176.600 0.110 0.000 1.051 7 K CA 0.678 57.025 56.287 0.101 0.000 0.970 7 K CB -0.028 32.516 32.500 0.072 0.000 0.755 7 K HN 0.396 nan 8.250 nan 0.000 0.465 8 R N -0.381 120.206 120.500 0.144 0.000 2.119 8 R HA -0.048 4.292 4.340 -0.001 0.000 0.222 8 R C 2.000 178.318 176.300 0.031 0.000 1.088 8 R CA 0.847 57.023 56.100 0.127 0.000 0.984 8 R CB -0.194 30.262 30.300 0.260 0.000 0.884 8 R HN 0.133 nan 8.270 nan 0.000 0.447 9 F N 1.878 121.817 119.950 -0.018 0.000 2.075 9 F HA -0.260 4.265 4.527 -0.003 0.000 0.297 9 F C 2.574 178.329 175.800 -0.076 0.000 1.113 9 F CA 2.156 60.115 58.000 -0.068 0.000 1.218 9 F CB -0.466 38.538 39.000 0.006 0.000 0.984 9 F HN 0.008 nan 8.300 nan 0.000 0.472 10 T N -1.389 113.290 114.554 0.209 0.000 2.915 10 T HA -0.039 4.311 4.350 -0.001 0.000 0.269 10 T C 2.039 176.725 174.700 -0.024 0.000 1.071 10 T CA 0.846 63.007 62.100 0.102 0.000 1.132 10 T CB -0.955 67.996 68.868 0.137 0.000 0.878 10 T HN 0.301 nan 8.240 nan 0.000 0.479 11 A N 1.825 124.626 122.820 -0.031 0.000 1.898 11 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 11 A C 2.457 179.971 177.584 -0.117 0.000 1.181 11 A CA 1.252 53.258 52.037 -0.051 0.000 0.620 11 A CB -0.492 18.495 19.000 -0.022 0.000 0.819 11 A HN 0.419 nan 8.150 nan 0.000 0.442 12 E N -0.082 119.968 120.200 -0.251 0.000 2.150 12 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 12 E C 2.178 178.626 176.600 -0.254 0.000 0.985 12 E CA 1.055 57.251 56.400 -0.340 0.000 0.814 12 E CB -0.403 28.902 29.700 -0.657 0.000 0.752 12 E HN 0.410 nan 8.360 nan 0.000 0.466 13 V N 0.763 120.514 119.914 -0.272 0.000 2.244 13 V HA -0.208 3.911 4.120 -0.001 0.000 0.244 13 V C 2.540 178.634 176.094 0.001 0.000 1.042 13 V CA 1.400 63.611 62.300 -0.150 0.000 1.006 13 V CB -0.602 31.134 31.823 -0.145 0.000 0.641 13 V HN 0.059 nan 8.190 nan 0.000 0.446 14 V N 1.026 120.933 119.914 -0.013 0.000 2.568 14 V HA -0.194 3.926 4.120 -0.001 0.000 0.253 14 V C 2.487 178.670 176.094 0.148 0.000 1.072 14 V CA 2.057 64.386 62.300 0.050 0.000 1.084 14 V CB -1.427 30.394 31.823 -0.004 0.000 0.676 14 V HN 0.630 nan 8.190 nan 0.000 0.469 15 G N -0.169 108.671 108.800 0.067 0.000 2.395 15 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.214 15 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.214 15 G C 1.649 176.601 174.900 0.086 0.000 1.177 15 G CA 1.233 46.371 45.100 0.063 0.000 0.794 15 G HN 0.487 nan 8.290 nan 0.000 0.532 16 T N 0.874 115.473 114.554 0.074 0.000 2.951 16 T HA -0.044 4.306 4.350 -0.001 0.000 0.268 16 T C 1.879 176.659 174.700 0.133 0.000 1.073 16 T CA 0.798 62.945 62.100 0.079 0.000 1.134 16 T CB -0.216 68.678 68.868 0.044 0.000 0.884 16 T HN 0.290 nan 8.240 nan 0.000 0.479 17 F N 1.894 121.877 119.950 0.055 0.000 2.102 17 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 17 F C 1.858 177.762 175.800 0.174 0.000 1.105 17 F CA 1.176 59.240 58.000 0.107 0.000 1.239 17 F CB -0.410 38.641 39.000 0.084 0.000 0.991 17 F HN 0.031 nan 8.300 nan 0.000 0.474 18 I N -0.098 120.504 120.570 0.055 0.000 2.315 18 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 18 I C 2.266 178.415 176.117 0.053 0.000 1.117 18 I CA 0.788 62.108 61.300 0.033 0.000 1.404 18 I CB -0.475 37.592 38.000 0.111 0.000 1.071 18 I HN 0.309 nan 8.210 nan 0.000 0.419 19 L N 0.983 122.220 121.223 0.024 0.000 1.989 19 L HA -0.175 4.165 4.340 -0.001 0.000 0.211 19 L C 2.411 179.233 176.870 -0.080 0.000 1.071 19 L CA 2.263 57.103 54.840 -0.000 0.000 0.749 19 L CB -0.661 41.429 42.059 0.051 0.000 0.890 19 L HN 0.252 nan 8.230 nan 0.000 0.431 20 V N -3.524 116.347 119.914 -0.071 0.000 3.306 20 V HA -0.071 4.049 4.120 -0.001 0.000 0.264 20 V C 2.223 178.167 176.094 -0.251 0.000 1.149 20 V CA 1.145 63.362 62.300 -0.138 0.000 1.143 20 V CB -1.302 30.483 31.823 -0.063 0.000 0.767 20 V HN 0.442 nan 8.190 nan 0.000 0.476 21 F N 1.058 120.777 119.950 -0.385 0.000 2.118 21 F HA 0.163 4.692 4.527 0.004 0.000 0.293 21 F C 1.893 177.396 175.800 -0.495 0.000 1.102 21 F CA 1.666 59.389 58.000 -0.462 0.000 1.247 21 F CB -0.139 38.459 39.000 -0.671 0.000 1.017 21 F HN 0.146 nan 8.300 nan 0.000 0.475 22 F N -0.025 119.882 119.950 -0.072 0.000 2.262 22 F HA 0.172 4.698 4.527 -0.001 0.000 0.292 22 F C 2.544 178.060 175.800 -0.474 0.000 1.081 22 F CA 0.927 58.852 58.000 -0.126 0.000 1.355 22 F CB -1.219 37.757 39.000 -0.040 0.000 1.069 22 F HN 0.028 nan 8.300 nan 0.000 0.506 23 G N 1.289 109.738 108.800 -0.585 0.000 2.604 23 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.216 23 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.216 23 G C -0.908 173.260 174.900 -1.220 0.000 1.265 23 G CA 0.806 44.918 45.100 -1.648 0.000 0.804 23 G HN 0.169 nan 8.290 nan 0.000 0.579 24 P HA 0.056 nan 4.420 nan 0.000 0.230 24 P C 1.877 178.828 177.300 -0.582 0.000 1.158 24 P CA 1.296 64.190 63.100 -0.344 0.000 0.769 24 P CB -0.281 31.282 31.700 -0.229 0.000 0.807 25 G N 0.495 108.757 108.800 -0.895 0.000 2.408 25 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 25 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 25 G C 1.609 176.149 174.900 -0.599 0.000 1.150 25 G CA 0.790 45.020 45.100 -1.449 0.000 0.776 25 G HN 0.301 nan 8.290 nan 0.000 0.542 26 A N 1.304 123.923 122.820 -0.336 0.000 1.902 26 A HA 0.267 4.587 4.320 -0.001 0.000 0.217 26 A C 2.838 180.340 177.584 -0.136 0.000 1.181 26 A CA 2.198 54.149 52.037 -0.144 0.000 0.623 26 A CB -0.860 18.092 19.000 -0.079 0.000 0.818 26 A HN 0.778 nan 8.150 nan 0.000 0.443 27 A N -0.469 122.264 122.820 -0.145 0.000 1.917 27 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 27 A C 2.255 179.747 177.584 -0.153 0.000 1.182 27 A CA 2.011 53.969 52.037 -0.132 0.000 0.633 27 A CB -1.057 17.914 19.000 -0.050 0.000 0.819 27 A HN 0.416 nan 8.150 nan 0.000 0.448 28 V N 0.439 120.241 119.914 -0.187 0.000 2.261 28 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 28 V C 2.438 178.499 176.094 -0.055 0.000 1.047 28 V CA 1.884 64.110 62.300 -0.123 0.000 1.015 28 V CB -0.602 31.150 31.823 -0.118 0.000 0.642 28 V HN 0.536 nan 8.190 nan 0.000 0.446 29 I N 0.163 120.717 120.570 -0.026 0.000 2.394 29 I HA -0.184 3.985 4.170 -0.001 0.000 0.251 29 I C 2.516 178.608 176.117 -0.042 0.000 1.136 29 I CA 1.739 63.040 61.300 0.001 0.000 1.425 29 I CB -1.491 36.533 38.000 0.040 0.000 1.079 29 I HN 0.384 nan 8.210 nan 0.000 0.425 30 T N 1.863 116.370 114.554 -0.078 0.000 2.622 30 T HA -0.191 4.158 4.350 -0.001 0.000 0.266 30 T C 2.142 176.780 174.700 -0.103 0.000 1.047 30 T CA 1.341 63.377 62.100 -0.107 0.000 1.159 30 T CB -0.523 68.238 68.868 -0.178 0.000 0.863 30 T HN 0.228 nan 8.240 nan 0.000 0.422 31 L N 0.046 121.202 121.223 -0.112 0.000 2.012 31 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 31 L C 2.813 179.643 176.870 -0.067 0.000 1.073 31 L CA 1.429 56.212 54.840 -0.096 0.000 0.748 31 L CB -0.507 41.494 42.059 -0.097 0.000 0.891 31 L HN 0.316 nan 8.230 nan 0.000 0.431 32 M N -0.280 119.288 119.600 -0.053 0.000 2.086 32 M HA -0.217 4.263 4.480 -0.001 0.000 0.261 32 M C 2.353 178.631 176.300 -0.037 0.000 1.067 32 M CA 1.980 57.257 55.300 -0.039 0.000 1.116 32 M CB -0.399 32.185 32.600 -0.027 0.000 1.348 32 M HN 0.345 nan 8.290 nan 0.000 0.407 33 I N -2.323 118.224 120.570 -0.037 0.000 2.546 33 I HA 0.012 4.181 4.170 -0.001 0.000 0.255 33 I C 2.083 178.180 176.117 -0.034 0.000 1.163 33 I CA 1.265 62.546 61.300 -0.032 0.000 1.457 33 I CB -0.472 37.512 38.000 -0.027 0.000 1.092 33 I HN 0.069 nan 8.210 nan 0.000 0.434 34 A N 1.158 123.952 122.820 -0.045 0.000 2.251 34 A HA 0.059 4.379 4.320 -0.001 0.000 0.209 34 A C 0.934 178.494 177.584 -0.039 0.000 1.187 34 A CA 0.012 52.022 52.037 -0.044 0.000 0.823 34 A CB -0.807 18.156 19.000 -0.062 0.000 0.846 34 A HN 0.542 nan 8.150 nan 0.000 0.486 35 N N 0.693 119.369 118.700 -0.039 0.000 2.429 35 N HA 0.326 5.066 4.740 -0.001 0.000 0.271 35 N C 1.004 176.498 175.510 -0.026 0.000 1.272 35 N CA 1.524 54.554 53.050 -0.035 0.000 0.921 35 N CB 0.095 38.561 38.487 -0.035 0.000 1.128 35 N HN 0.495 nan 8.380 nan 0.000 0.481 36 G N 1.615 110.401 108.800 -0.023 0.000 2.380 36 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.197 36 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.197 36 G C 0.192 175.084 174.900 -0.013 0.000 1.001 36 G CA 0.015 45.105 45.100 -0.017 0.000 0.668 36 G HN 0.918 nan 8.290 nan 0.000 0.483 37 A N 0.689 123.500 122.820 -0.015 0.000 2.406 37 A HA 0.504 4.823 4.320 -0.001 0.000 0.243 37 A C 0.133 177.713 177.584 -0.006 0.000 1.082 37 A CA 0.241 52.272 52.037 -0.010 0.000 0.786 37 A CB 0.147 19.139 19.000 -0.013 0.000 1.029 37 A HN 0.239 nan 8.150 nan 0.000 0.495 38 D N 1.533 121.933 120.400 -0.000 0.000 2.426 38 D HA 0.349 4.988 4.640 -0.001 0.000 0.261 38 D C 0.630 176.936 176.300 0.010 0.000 1.245 38 D CA 0.911 54.914 54.000 0.006 0.000 0.917 38 D CB 0.333 41.139 40.800 0.009 0.000 1.123 38 D HN 0.631 nan 8.370 nan 0.000 0.508 39 K N 3.927 124.335 120.400 0.013 0.000 2.250 39 K HA 0.241 4.560 4.320 -0.001 0.000 0.280 39 K C -1.462 175.159 176.600 0.036 0.000 1.098 39 K CA -1.205 55.096 56.287 0.023 0.000 0.916 39 K CB 0.343 32.855 32.500 0.021 0.000 1.209 39 K HN 0.316 nan 8.250 nan 0.000 0.461 40 P HA -0.050 nan 4.420 nan 0.000 0.245 40 P C -0.509 176.828 177.300 0.060 0.000 1.212 40 P CA 0.548 63.676 63.100 0.046 0.000 0.774 40 P CB 0.038 31.766 31.700 0.046 0.000 0.999 41 N N -1.198 117.550 118.700 0.081 0.000 3.277 41 N HA -0.002 4.737 4.740 -0.001 0.000 0.278 41 N C 0.537 176.118 175.510 0.119 0.000 1.544 41 N CA -0.575 52.533 53.050 0.096 0.000 0.869 41 N CB 0.912 39.465 38.487 0.110 0.000 1.584 41 N HN -0.244 nan 8.380 nan 0.000 0.564 42 E N -0.160 120.120 120.200 0.134 0.000 2.106 42 E HA -0.064 4.286 4.350 -0.001 0.000 0.192 42 E C 1.250 177.983 176.600 0.222 0.000 0.984 42 E CA 0.760 57.246 56.400 0.143 0.000 0.806 42 E CB -0.155 29.622 29.700 0.129 0.000 0.750 42 E HN 0.495 nan 8.360 nan 0.000 0.458 43 F N 1.250 121.258 119.950 0.096 0.000 2.216 43 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 43 F C 1.060 176.979 175.800 0.199 0.000 1.085 43 F CA 0.357 58.446 58.000 0.149 0.000 1.326 43 F CB 0.248 39.316 39.000 0.113 0.000 1.027 43 F HN -0.051 nan 8.300 nan 0.000 0.497 44 N N 1.612 120.416 118.700 0.173 0.000 2.406 44 N HA 0.068 4.808 4.740 -0.001 0.000 0.251 44 N C 0.210 175.758 175.510 0.063 0.000 1.069 44 N CA -0.017 53.085 53.050 0.085 0.000 0.947 44 N CB 0.725 39.267 38.487 0.091 0.000 1.111 44 N HN 0.434 nan 8.380 nan 0.000 0.497 45 I N 0.785 121.389 120.570 0.058 0.000 3.884 45 I HA 0.476 4.645 4.170 -0.001 0.000 0.330 45 I C 1.077 177.180 176.117 -0.024 0.000 1.451 45 I CA -0.191 61.115 61.300 0.010 0.000 1.165 45 I CB 0.331 38.312 38.000 -0.031 0.000 1.097 45 I HN 0.549 nan 8.210 nan 0.000 0.404 46 G N 1.676 110.458 108.800 -0.029 0.000 2.436 46 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.204 46 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.204 46 G C 0.118 174.951 174.900 -0.112 0.000 1.026 46 G CA -0.212 44.851 45.100 -0.061 0.000 0.658 46 G HN 0.321 nan 8.290 nan 0.000 0.499 47 I N 2.397 122.863 120.570 -0.173 0.000 2.452 47 I HA 0.410 4.580 4.170 -0.001 0.000 0.287 47 I C 1.625 177.580 176.117 -0.270 0.000 1.079 47 I CA 1.671 62.760 61.300 -0.352 0.000 1.387 47 I CB 0.795 38.373 38.000 -0.703 0.000 1.404 47 I HN 1.054 nan 8.210 nan 0.000 0.522 48 G N 4.250 112.924 108.800 -0.210 0.000 2.232 48 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.226 48 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.226 48 G C 1.098 175.980 174.900 -0.030 0.000 0.996 48 G CA 0.359 45.413 45.100 -0.077 0.000 0.626 48 G HN 0.746 nan 8.290 nan 0.000 0.509 49 A N 0.172 122.966 122.820 -0.043 0.000 1.873 49 A HA 0.239 4.558 4.320 -0.001 0.000 0.218 49 A C 2.414 179.990 177.584 -0.013 0.000 1.193 49 A CA 2.134 54.159 52.037 -0.019 0.000 0.629 49 A CB -0.386 18.597 19.000 -0.028 0.000 0.826 49 A HN 0.858 nan 8.150 nan 0.000 0.447 50 L N -2.306 118.902 121.223 -0.025 0.000 2.286 50 L HA 0.161 4.501 4.340 -0.001 0.000 0.203 50 L C 2.244 179.111 176.870 -0.006 0.000 1.068 50 L CA 0.803 55.634 54.840 -0.015 0.000 0.811 50 L CB -0.135 41.912 42.059 -0.021 0.000 0.989 50 L HN 0.475 nan 8.230 nan 0.000 0.467 51 G N -0.883 107.910 108.800 -0.012 0.000 3.575 51 G HA2 0.423 4.382 3.960 -0.001 0.000 0.273 51 G HA3 0.423 4.382 3.960 -0.001 0.000 0.273 51 G C 0.846 175.759 174.900 0.023 0.000 1.053 51 G CA 0.359 45.463 45.100 0.007 0.000 0.803 51 G HN 0.424 nan 8.290 nan 0.000 0.528 52 G N 0.575 109.388 108.800 0.021 0.000 2.594 52 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.297 52 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.297 52 G C 1.027 175.977 174.900 0.082 0.000 1.273 52 G CA 0.364 45.493 45.100 0.050 0.000 0.974 52 G HN 0.763 nan 8.290 nan 0.000 0.552 53 L N 1.896 123.196 121.223 0.129 0.000 2.265 53 L HA 0.215 4.554 4.340 -0.001 0.000 0.215 53 L C 3.015 180.015 176.870 0.217 0.000 1.117 53 L CA 2.927 57.894 54.840 0.212 0.000 0.782 53 L CB -0.847 41.311 42.059 0.166 0.000 0.914 53 L HN 0.968 nan 8.230 nan 0.000 0.441 54 G N -1.125 107.763 108.800 0.147 0.000 2.485 54 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.221 54 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.221 54 G C 1.277 176.278 174.900 0.169 0.000 1.115 54 G CA 0.931 46.135 45.100 0.172 0.000 0.751 54 G HN 0.381 nan 8.290 nan 0.000 0.567 55 D N -0.062 120.383 120.400 0.075 0.000 2.117 55 D HA -0.085 4.555 4.640 -0.001 0.000 0.198 55 D C 2.077 178.368 176.300 -0.015 0.000 0.982 55 D CA 0.623 54.603 54.000 -0.033 0.000 0.828 55 D CB -0.327 40.371 40.800 -0.170 0.000 0.967 55 D HN 0.605 nan 8.370 nan 0.000 0.464 56 W N 0.134 121.473 121.300 0.065 0.000 2.363 56 W HA -0.145 4.514 4.660 -0.001 0.000 0.296 56 W C 2.169 178.749 176.519 0.102 0.000 1.212 56 W CA 0.073 57.451 57.345 0.054 0.000 1.260 56 W CB -0.380 29.091 29.460 0.019 0.000 1.131 56 W HN -0.080 nan 8.180 nan 0.000 0.530 57 F N 0.945 121.040 119.950 0.242 0.000 2.146 57 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 57 F C 2.276 178.156 175.800 0.133 0.000 1.096 57 F CA 1.727 59.821 58.000 0.156 0.000 1.275 57 F CB -0.947 38.116 39.000 0.106 0.000 1.008 57 F HN -0.155 nan 8.300 nan 0.000 0.480 58 A N 1.115 123.981 122.820 0.077 0.000 1.884 58 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 58 A C 2.346 179.905 177.584 -0.043 0.000 1.197 58 A CA 2.407 54.426 52.037 -0.031 0.000 0.637 58 A CB -1.372 17.647 19.000 0.031 0.000 0.827 58 A HN 0.499 nan 8.150 nan 0.000 0.450 59 I N -0.533 120.066 120.570 0.049 0.000 2.179 59 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 59 I C 2.727 178.987 176.117 0.237 0.000 1.088 59 I CA 1.184 62.566 61.300 0.138 0.000 1.357 59 I CB -0.732 37.379 38.000 0.185 0.000 1.051 59 I HN 0.425 nan 8.210 nan 0.000 0.409 60 G N 0.639 109.538 108.800 0.165 0.000 2.450 60 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.220 60 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.220 60 G C 1.627 176.531 174.900 0.006 0.000 1.130 60 G CA 0.585 45.741 45.100 0.093 0.000 0.760 60 G HN 0.144 nan 8.290 nan 0.000 0.557 61 M N 0.851 120.328 119.600 -0.205 0.000 2.236 61 M HA 0.224 4.703 4.480 -0.001 0.000 0.266 61 M C 3.003 179.265 176.300 -0.065 0.000 1.070 61 M CA 0.838 55.993 55.300 -0.242 0.000 1.137 61 M CB -1.177 31.124 32.600 -0.498 0.000 1.378 61 M HN 0.297 nan 8.290 nan 0.000 0.426 62 A N 0.193 123.002 122.820 -0.018 0.000 1.873 62 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 62 A C 2.089 179.674 177.584 0.001 0.000 1.193 62 A CA 1.689 53.727 52.037 0.001 0.000 0.629 62 A CB -1.132 17.863 19.000 -0.009 0.000 0.826 62 A HN 0.347 nan 8.150 nan 0.000 0.447 63 F N -0.000 119.939 119.950 -0.018 0.000 2.046 63 F HA -0.158 4.369 4.527 0.000 0.000 0.297 63 F C 2.881 178.666 175.800 -0.025 0.000 1.123 63 F CA 1.555 59.548 58.000 -0.011 0.000 1.199 63 F CB -0.629 38.365 39.000 -0.010 0.000 0.972 63 F HN 0.271 nan 8.300 nan 0.000 0.474 64 A N 0.126 123.047 122.820 0.168 0.000 1.865 64 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 64 A C 2.186 179.799 177.584 0.049 0.000 1.191 64 A CA 1.835 53.923 52.037 0.084 0.000 0.623 64 A CB -1.223 17.800 19.000 0.038 0.000 0.826 64 A HN 0.404 nan 8.150 nan 0.000 0.444 65 L N -0.939 120.295 121.223 0.018 0.000 2.217 65 L HA -0.104 4.236 4.340 -0.001 0.000 0.211 65 L C 2.994 179.844 176.870 -0.033 0.000 1.107 65 L CA 0.774 55.613 54.840 -0.000 0.000 0.783 65 L CB -0.504 41.544 42.059 -0.019 0.000 0.919 65 L HN 0.438 nan 8.230 nan 0.000 0.442 66 A N 0.614 123.397 122.820 -0.062 0.000 1.855 66 A HA -0.144 4.175 4.320 -0.001 0.000 0.215 66 A C 2.230 179.783 177.584 -0.052 0.000 1.191 66 A CA 1.331 53.293 52.037 -0.125 0.000 0.613 66 A CB -0.608 18.304 19.000 -0.147 0.000 0.829 66 A HN 0.277 nan 8.150 nan 0.000 0.442 67 I N 0.016 120.590 120.570 0.007 0.000 2.151 67 I HA -0.357 3.813 4.170 -0.001 0.000 0.243 67 I C 3.000 179.116 176.117 -0.001 0.000 1.080 67 I CA 1.308 62.620 61.300 0.021 0.000 1.339 67 I CB -0.355 37.677 38.000 0.054 0.000 1.039 67 I HN 0.375 nan 8.210 nan 0.000 0.409 68 A N 0.625 123.456 122.820 0.018 0.000 1.883 68 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 68 A C 2.563 180.218 177.584 0.119 0.000 1.186 68 A CA 2.080 54.144 52.037 0.044 0.000 0.624 68 A CB -1.070 18.009 19.000 0.132 0.000 0.822 68 A HN 0.453 nan 8.150 nan 0.000 0.444 69 A N -0.643 122.232 122.820 0.091 0.000 1.917 69 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 69 A C 2.274 179.893 177.584 0.059 0.000 1.182 69 A CA 2.089 54.171 52.037 0.076 0.000 0.633 69 A CB -1.072 17.906 19.000 -0.036 0.000 0.819 69 A HN 0.440 nan 8.150 nan 0.000 0.448 70 V N 0.209 120.130 119.914 0.011 0.000 2.261 70 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 70 V C 2.446 178.541 176.094 0.001 0.000 1.047 70 V CA 2.051 64.355 62.300 0.007 0.000 1.015 70 V CB -0.678 31.146 31.823 0.002 0.000 0.642 70 V HN 0.586 nan 8.190 nan 0.000 0.446 71 I N -1.058 119.484 120.570 -0.047 0.000 2.099 71 I HA -0.315 3.854 4.170 -0.001 0.000 0.239 71 I C 2.445 178.504 176.117 -0.096 0.000 1.066 71 I CA 2.090 63.320 61.300 -0.116 0.000 1.324 71 I CB -0.574 37.277 38.000 -0.249 0.000 1.037 71 I HN 0.269 nan 8.210 nan 0.000 0.401 72 Y N 1.197 121.491 120.300 -0.011 0.000 2.384 72 Y HA -0.222 4.327 4.550 -0.002 0.000 0.289 72 Y C 2.900 178.792 175.900 -0.013 0.000 1.152 72 Y CA 1.479 59.569 58.100 -0.017 0.000 1.258 72 Y CB -0.576 37.866 38.460 -0.030 0.000 0.979 72 Y HN 0.327 nan 8.280 nan 0.000 0.549 73 S N -2.123 113.655 115.700 0.131 0.000 2.460 73 S HA 0.040 4.510 4.470 -0.001 0.000 0.226 73 S C 1.424 176.055 174.600 0.052 0.000 1.057 73 S CA 0.468 58.712 58.200 0.075 0.000 0.948 73 S CB -0.346 62.883 63.200 0.048 0.000 0.822 73 S HN 0.216 nan 8.310 nan 0.000 0.512 74 L N 1.590 122.837 121.223 0.040 0.000 2.701 74 L HA 0.503 4.842 4.340 -0.001 0.000 0.238 74 L C 2.339 179.232 176.870 0.039 0.000 1.106 74 L CA 0.639 55.499 54.840 0.034 0.000 0.898 74 L CB -0.648 41.425 42.059 0.023 0.000 1.188 74 L HN 0.434 nan 8.230 nan 0.000 0.508 75 G N -0.026 108.791 108.800 0.028 0.000 2.476 75 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.218 75 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.218 75 G C 1.716 176.650 174.900 0.057 0.000 1.164 75 G CA 0.625 45.744 45.100 0.032 0.000 0.768 75 G HN 0.277 nan 8.290 nan 0.000 0.560 76 R N -0.429 120.101 120.500 0.051 0.000 2.249 76 R HA 0.015 4.354 4.340 -0.001 0.000 0.230 76 R C 2.237 178.580 176.300 0.071 0.000 1.121 76 R CA 0.834 56.969 56.100 0.059 0.000 0.997 76 R CB -0.219 30.112 30.300 0.053 0.000 0.867 76 R HN 0.457 nan 8.270 nan 0.000 0.465 77 I N -1.051 119.563 120.570 0.073 0.000 2.726 77 I HA -0.138 4.031 4.170 -0.001 0.000 0.243 77 I C 2.136 178.321 176.117 0.112 0.000 1.082 77 I CA 0.890 62.237 61.300 0.079 0.000 1.447 77 I CB 0.071 38.106 38.000 0.058 0.000 1.250 77 I HN 0.048 nan 8.210 nan 0.000 0.453 78 S N -0.381 115.385 115.700 0.110 0.000 2.503 78 S HA 0.312 4.782 4.470 -0.001 0.000 0.215 78 S C 1.583 176.345 174.600 0.271 0.000 1.003 78 S CA 0.456 58.752 58.200 0.160 0.000 0.910 78 S CB 0.925 64.118 63.200 -0.012 0.000 0.790 78 S HN 0.609 nan 8.310 nan 0.000 0.514 79 G N 1.179 110.116 108.800 0.228 0.000 2.232 79 G HA2 0.084 4.044 3.960 -0.001 0.000 0.226 79 G HA3 0.084 4.044 3.960 -0.001 0.000 0.226 79 G C 0.581 175.631 174.900 0.251 0.000 0.996 79 G CA 0.150 45.425 45.100 0.293 0.000 0.626 79 G HN 1.808 nan 8.290 nan 0.000 0.509 80 A N -0.618 122.318 122.820 0.193 0.000 2.519 80 A HA -0.239 4.081 4.320 -0.001 0.000 0.297 80 A C 1.060 178.727 177.584 0.138 0.000 1.472 80 A CA 2.093 54.192 52.037 0.104 0.000 0.739 80 A CB -2.384 16.633 19.000 0.030 0.000 1.096 80 A HN 1.197 nan 8.150 nan 0.000 0.414 81 H N 0.523 119.580 119.070 -0.021 0.000 2.333 81 H HA -0.016 4.539 4.556 -0.001 0.000 0.302 81 H C 1.843 177.156 175.328 -0.026 0.000 1.075 81 H CA 1.020 57.057 56.048 -0.019 0.000 1.348 81 H CB -0.126 29.647 29.762 0.018 0.000 1.393 81 H HN 1.436 nan 8.280 nan 0.000 0.509 82 I N 0.121 120.745 120.570 0.089 0.000 5.253 82 I HA -0.330 3.839 4.170 -0.001 0.000 0.148 82 I C -0.521 175.631 176.117 0.059 0.000 1.456 82 I CA 0.823 62.146 61.300 0.038 0.000 2.570 82 I CB -1.522 36.498 38.000 0.033 0.000 2.585 82 I HN 0.321 nan 8.210 nan 0.000 0.337 83 N N 0.497 119.251 118.700 0.090 0.000 2.718 83 N HA 0.321 5.061 4.740 -0.001 0.000 0.260 83 N C -2.443 173.142 175.510 0.125 0.000 1.089 83 N CA -1.320 51.783 53.050 0.088 0.000 1.021 83 N CB 1.884 40.406 38.487 0.058 0.000 1.618 83 N HN -0.263 nan 8.380 nan 0.000 0.554 84 P HA 0.032 nan 4.420 nan 0.000 0.217 84 P C 1.092 178.471 177.300 0.133 0.000 1.151 84 P CA 1.278 64.479 63.100 0.169 0.000 0.828 84 P CB 0.292 32.138 31.700 0.242 0.000 0.788 85 A N -0.436 122.450 122.820 0.109 0.000 1.940 85 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 85 A C 2.283 179.918 177.584 0.086 0.000 1.176 85 A CA 1.826 53.919 52.037 0.094 0.000 0.631 85 A CB -1.759 17.286 19.000 0.074 0.000 0.814 85 A HN 0.034 nan 8.150 nan 0.000 0.446 86 V N -0.523 119.425 119.914 0.058 0.000 2.270 86 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 86 V C 2.727 178.837 176.094 0.026 0.000 1.043 86 V CA 2.472 64.771 62.300 -0.001 0.000 1.014 86 V CB -1.414 30.360 31.823 -0.083 0.000 0.645 86 V HN 0.586 nan 8.190 nan 0.000 0.447 87 T N 0.486 115.112 114.554 0.121 0.000 2.665 87 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 87 T C 1.818 176.630 174.700 0.186 0.000 1.035 87 T CA 2.104 64.287 62.100 0.139 0.000 1.151 87 T CB -0.362 68.591 68.868 0.141 0.000 0.862 87 T HN 0.344 nan 8.240 nan 0.000 0.438 88 I N 1.147 121.830 120.570 0.188 0.000 2.226 88 I HA -0.158 4.012 4.170 -0.001 0.000 0.245 88 I C 2.840 179.174 176.117 0.361 0.000 1.100 88 I CA 1.055 62.511 61.300 0.259 0.000 1.374 88 I CB -0.426 37.675 38.000 0.169 0.000 1.057 88 I HN 0.191 nan 8.210 nan 0.000 0.413 89 A N 0.727 123.692 122.820 0.241 0.000 1.902 89 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 89 A C 2.288 179.994 177.584 0.203 0.000 1.181 89 A CA 1.382 53.554 52.037 0.225 0.000 0.623 89 A CB -0.802 18.279 19.000 0.135 0.000 0.818 89 A HN 0.377 nan 8.150 nan 0.000 0.443 90 L N -2.531 118.787 121.223 0.158 0.000 2.141 90 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 90 L C 2.466 179.484 176.870 0.246 0.000 1.094 90 L CA 1.340 56.258 54.840 0.129 0.000 0.763 90 L CB -0.415 41.681 42.059 0.061 0.000 0.908 90 L HN 0.790 nan 8.230 nan 0.000 0.437 91 W N 1.065 122.479 121.300 0.189 0.000 2.358 91 W HA -0.245 4.414 4.660 -0.001 0.000 0.303 91 W C 2.787 179.410 176.519 0.172 0.000 1.208 91 W CA 1.612 59.086 57.345 0.215 0.000 1.274 91 W CB -0.265 29.334 29.460 0.232 0.000 1.138 91 W HN 0.198 nan 8.180 nan 0.000 0.515 92 S N -0.095 115.706 115.700 0.168 0.000 2.500 92 S HA -0.147 4.322 4.470 -0.001 0.000 0.239 92 S C 1.484 176.093 174.600 0.015 0.000 0.989 92 S CA 1.427 59.644 58.200 0.028 0.000 0.951 92 S CB -0.783 62.702 63.200 0.474 0.000 0.759 92 S HN 0.429 nan 8.310 nan 0.000 0.523 93 I N 0.643 121.134 120.570 -0.131 0.000 3.956 93 I HA 0.296 4.465 4.170 -0.001 0.000 0.333 93 I C 1.609 177.582 176.117 -0.239 0.000 1.302 93 I CA 0.270 61.382 61.300 -0.313 0.000 1.122 93 I CB -0.204 37.623 38.000 -0.287 0.000 1.013 93 I HN 0.482 nan 8.210 nan 0.000 0.405 94 G N 2.058 110.728 108.800 -0.217 0.000 2.176 94 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.252 94 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.252 94 G C 0.863 175.727 174.900 -0.060 0.000 1.024 94 G CA -0.061 44.939 45.100 -0.167 0.000 0.755 94 G HN 0.240 nan 8.290 nan 0.000 0.507 95 R N -1.402 119.101 120.500 0.004 0.000 2.312 95 R HA 0.359 4.698 4.340 -0.001 0.000 0.205 95 R C 0.058 176.491 176.300 0.221 0.000 0.904 95 R CA 0.078 56.219 56.100 0.069 0.000 1.052 95 R CB 0.167 30.489 30.300 0.038 0.000 1.014 95 R HN 0.481 nan 8.270 nan 0.000 0.503 96 F N 2.099 122.084 119.950 0.057 0.000 2.569 96 F HA 0.436 4.962 4.527 -0.002 0.000 0.312 96 F C -2.352 173.544 175.800 0.160 0.000 1.109 96 F CA -3.049 55.010 58.000 0.098 0.000 0.919 96 F CB 1.995 41.087 39.000 0.153 0.000 1.211 96 F HN -0.181 nan 8.300 nan 0.000 0.446 97 P HA 0.147 nan 4.420 nan 0.000 0.267 97 P C 0.464 177.689 177.300 -0.125 0.000 1.205 97 P CA 0.267 63.189 63.100 -0.297 0.000 0.765 97 P CB 1.097 32.535 31.700 -0.437 0.000 0.828 98 G N 4.401 113.328 108.800 0.212 0.000 2.450 98 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.220 98 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.220 98 G C 1.424 176.300 174.900 -0.040 0.000 1.130 98 G CA 0.217 45.428 45.100 0.186 0.000 0.760 98 G HN 0.534 nan 8.290 nan 0.000 0.557 99 R N 0.427 120.896 120.500 -0.051 0.000 2.200 99 R HA -0.001 4.339 4.340 -0.001 0.000 0.234 99 R C 1.792 178.043 176.300 -0.081 0.000 1.127 99 R CA 1.357 57.418 56.100 -0.066 0.000 0.989 99 R CB -0.189 30.072 30.300 -0.065 0.000 0.869 99 R HN 0.388 nan 8.270 nan 0.000 0.459 100 E N 0.224 120.326 120.200 -0.162 0.000 2.498 100 E HA 0.043 4.393 4.350 -0.001 0.000 0.203 100 E C 1.447 178.135 176.600 0.146 0.000 1.013 100 E CA -0.107 56.227 56.400 -0.110 0.000 0.927 100 E CB 0.713 30.129 29.700 -0.472 0.000 1.012 100 E HN 0.072 nan 8.360 nan 0.000 0.482 101 V N 0.478 120.466 119.914 0.123 0.000 2.307 101 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 101 V C 2.221 178.380 176.094 0.109 0.000 1.045 101 V CA 1.205 63.609 62.300 0.174 0.000 1.024 101 V CB -0.360 31.418 31.823 -0.075 0.000 0.651 101 V HN 0.133 nan 8.190 nan 0.000 0.449 102 V N 0.479 120.407 119.914 0.023 0.000 2.343 102 V HA -0.120 4.000 4.120 -0.001 0.000 0.247 102 V C 0.162 176.316 176.094 0.099 0.000 1.051 102 V CA 2.455 64.763 62.300 0.012 0.000 1.036 102 V CB -1.448 30.354 31.823 -0.036 0.000 0.654 102 V HN 0.507 nan 8.190 nan 0.000 0.451 103 P HA -0.155 nan 4.420 nan 0.000 0.217 103 P C 1.416 178.976 177.300 0.433 0.000 1.150 103 P CA 1.548 64.838 63.100 0.316 0.000 0.832 103 P CB -0.082 31.800 31.700 0.304 0.000 0.787 104 Y N -0.669 119.726 120.300 0.157 0.000 2.145 104 Y HA -0.159 4.390 4.550 -0.000 0.000 0.286 104 Y C 2.324 178.222 175.900 -0.003 0.000 1.145 104 Y CA 0.713 58.843 58.100 0.049 0.000 1.148 104 Y CB -0.500 37.966 38.460 0.009 0.000 0.981 104 Y HN -0.177 nan 8.280 nan 0.000 0.507 105 I N -1.138 119.533 120.570 0.168 0.000 2.286 105 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 105 I C 2.111 178.250 176.117 0.036 0.000 1.115 105 I CA 0.882 62.239 61.300 0.095 0.000 1.392 105 I CB -0.489 37.514 38.000 0.006 0.000 1.065 105 I HN 0.071 nan 8.210 nan 0.000 0.418 106 V N 1.139 121.056 119.914 0.005 0.000 2.295 106 V HA -0.313 3.807 4.120 -0.001 0.000 0.246 106 V C 2.764 178.878 176.094 0.033 0.000 1.049 106 V CA 2.045 64.362 62.300 0.029 0.000 1.024 106 V CB -0.971 30.940 31.823 0.147 0.000 0.648 106 V HN 0.503 nan 8.190 nan 0.000 0.447 107 A N -0.828 121.867 122.820 -0.208 0.000 1.908 107 A HA -0.330 3.989 4.320 -0.001 0.000 0.218 107 A C 2.153 179.548 177.584 -0.315 0.000 1.181 107 A CA 2.232 53.800 52.037 -0.782 0.000 0.627 107 A CB -0.516 17.662 19.000 -1.370 0.000 0.818 107 A HN 0.632 nan 8.150 nan 0.000 0.445 108 Q N -1.384 118.339 119.800 -0.129 0.000 2.050 108 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 108 Q C 1.864 177.930 176.000 0.109 0.000 0.980 108 Q CA 1.851 57.663 55.803 0.014 0.000 0.840 108 Q CB -0.335 28.460 28.738 0.096 0.000 0.898 108 Q HN 0.753 nan 8.270 nan 0.000 0.424 109 F N 0.289 120.180 119.950 -0.100 0.000 2.102 109 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 109 F C 2.102 177.903 175.800 0.003 0.000 1.105 109 F CA 0.833 58.733 58.000 -0.166 0.000 1.239 109 F CB -0.084 38.654 39.000 -0.437 0.000 0.991 109 F HN 0.052 nan 8.300 nan 0.000 0.474 110 I N -0.280 120.410 120.570 0.200 0.000 2.208 110 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 110 I C 2.746 178.971 176.117 0.180 0.000 1.097 110 I CA 1.538 62.952 61.300 0.191 0.000 1.363 110 I CB -1.137 36.957 38.000 0.157 0.000 1.051 110 I HN 0.208 nan 8.210 nan 0.000 0.413 111 G N 0.382 109.255 108.800 0.120 0.000 2.418 111 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 111 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 111 G C 1.861 176.909 174.900 0.247 0.000 1.158 111 G CA 0.829 46.032 45.100 0.173 0.000 0.771 111 G HN 0.498 nan 8.290 nan 0.000 0.545 112 A N 1.211 124.141 122.820 0.184 0.000 1.902 112 A HA 0.263 4.583 4.320 -0.001 0.000 0.217 112 A C 2.832 180.548 177.584 0.221 0.000 1.181 112 A CA 2.296 54.434 52.037 0.169 0.000 0.623 112 A CB -0.841 18.229 19.000 0.117 0.000 0.818 112 A HN 0.797 nan 8.150 nan 0.000 0.443 113 A N -0.731 122.276 122.820 0.313 0.000 1.902 113 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 113 A C 2.053 179.780 177.584 0.240 0.000 1.181 113 A CA 1.727 53.937 52.037 0.288 0.000 0.623 113 A CB -0.565 18.670 19.000 0.393 0.000 0.818 113 A HN 0.402 nan 8.150 nan 0.000 0.443 114 L N -0.156 121.238 121.223 0.285 0.000 2.046 114 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 114 L C 2.728 179.898 176.870 0.500 0.000 1.077 114 L CA 2.008 57.055 54.840 0.345 0.000 0.747 114 L CB -1.105 41.146 42.059 0.319 0.000 0.896 114 L HN 0.401 nan 8.230 nan 0.000 0.432 115 G N -2.431 106.662 108.800 0.489 0.000 2.402 115 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.216 115 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.216 115 G C 1.854 176.817 174.900 0.105 0.000 1.162 115 G CA 0.964 46.163 45.100 0.164 0.000 0.777 115 G HN 0.387 nan 8.290 nan 0.000 0.539 116 S N -0.250 115.490 115.700 0.065 0.000 2.355 116 S HA -0.045 4.424 4.470 -0.001 0.000 0.222 116 S C 2.401 177.035 174.600 0.056 0.000 1.031 116 S CA 1.027 59.223 58.200 -0.007 0.000 0.993 116 S CB -0.260 62.929 63.200 -0.018 0.000 0.859 116 S HN 0.174 nan 8.310 nan 0.000 0.453 117 L N 1.490 122.781 121.223 0.113 0.000 2.012 117 L HA -0.046 4.294 4.340 -0.001 0.000 0.210 117 L C 2.298 179.257 176.870 0.148 0.000 1.073 117 L CA 1.252 56.163 54.840 0.117 0.000 0.748 117 L CB -0.547 41.591 42.059 0.131 0.000 0.891 117 L HN 0.322 nan 8.230 nan 0.000 0.431 118 L N -1.838 119.537 121.223 0.253 0.000 2.017 118 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 118 L C 2.463 179.491 176.870 0.263 0.000 1.073 118 L CA 1.786 56.822 54.840 0.326 0.000 0.745 118 L CB -1.142 41.262 42.059 0.575 0.000 0.894 118 L HN 0.255 nan 8.230 nan 0.000 0.432 119 F N 0.296 120.195 119.950 -0.085 0.000 2.091 119 F HA -0.317 4.209 4.527 -0.002 0.000 0.299 119 F C 2.439 178.088 175.800 -0.253 0.000 1.103 119 F CA 1.584 59.258 58.000 -0.543 0.000 1.228 119 F CB -0.260 38.165 39.000 -0.959 0.000 0.984 119 F HN 0.056 nan 8.300 nan 0.000 0.477 120 L N 0.939 122.195 121.223 0.056 0.000 1.990 120 L HA -0.195 4.145 4.340 -0.001 0.000 0.213 120 L C 2.447 179.286 176.870 -0.052 0.000 1.072 120 L CA 2.335 57.182 54.840 0.012 0.000 0.755 120 L CB -1.594 40.481 42.059 0.028 0.000 0.889 120 L HN 0.175 nan 8.230 nan 0.000 0.432 121 A N -1.318 121.492 122.820 -0.017 0.000 1.883 121 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 121 A C 2.427 179.971 177.584 -0.067 0.000 1.186 121 A CA 1.985 54.011 52.037 -0.018 0.000 0.624 121 A CB -1.575 17.442 19.000 0.029 0.000 0.822 121 A HN 0.670 nan 8.150 nan 0.000 0.444 122 C N -1.553 117.680 119.300 -0.111 0.000 2.413 122 C HA -0.051 4.409 4.460 -0.001 0.000 0.277 122 C C 2.730 177.573 174.990 -0.245 0.000 1.265 122 C CA 1.344 60.259 59.018 -0.172 0.000 1.752 122 C CB -1.050 26.557 27.740 -0.222 0.000 1.998 122 C HN 0.471 nan 8.230 nan 0.000 0.489 123 V N -0.911 118.806 119.914 -0.329 0.000 2.581 123 V HA 0.438 4.558 4.120 -0.001 0.000 0.240 123 V C 1.114 177.120 176.094 -0.147 0.000 1.054 123 V CA 1.472 63.604 62.300 -0.281 0.000 1.076 123 V CB -0.685 30.914 31.823 -0.374 0.000 0.748 123 V HN 0.719 nan 8.190 nan 0.000 0.474 124 G N -0.449 108.283 108.800 -0.113 0.000 2.354 124 G HA2 0.011 3.970 3.960 -0.001 0.000 0.582 124 G HA3 0.011 3.970 3.960 -0.001 0.000 0.582 124 G C -2.614 172.256 174.900 -0.049 0.000 1.316 124 G CA -0.197 44.862 45.100 -0.067 0.000 0.995 124 G HN 0.051 nan 8.290 nan 0.000 0.573 125 P HA -0.014 nan 4.420 nan 0.000 0.218 125 P C 2.273 179.554 177.300 -0.031 0.000 1.148 125 P CA 2.690 65.772 63.100 -0.030 0.000 0.822 125 P CB -0.050 31.634 31.700 -0.027 0.000 0.784 126 A N 0.556 123.356 122.820 -0.034 0.000 1.971 126 A HA -0.278 4.042 4.320 -0.001 0.000 0.222 126 A C 2.365 179.933 177.584 -0.026 0.000 1.182 126 A CA 2.532 54.550 52.037 -0.033 0.000 0.649 126 A CB -1.697 17.282 19.000 -0.035 0.000 0.818 126 A HN 0.241 nan 8.150 nan 0.000 0.458 127 A N -0.971 121.840 122.820 -0.015 0.000 1.986 127 A HA 0.096 4.415 4.320 -0.001 0.000 0.220 127 A C 2.357 179.937 177.584 -0.008 0.000 1.171 127 A CA 2.497 54.549 52.037 0.026 0.000 0.640 127 A CB -0.691 18.355 19.000 0.077 0.000 0.811 127 A HN 1.163 nan 8.150 nan 0.000 0.451 128 A N -1.208 121.595 122.820 -0.029 0.000 1.938 128 A HA 0.140 4.459 4.320 -0.001 0.000 0.207 128 A C 2.336 179.883 177.584 -0.062 0.000 1.292 128 A CA 1.676 53.681 52.037 -0.053 0.000 0.700 128 A CB -1.063 17.907 19.000 -0.051 0.000 0.947 128 A HN 0.655 nan 8.150 nan 0.000 0.476 129 T N -1.920 112.604 114.554 -0.051 0.000 2.833 129 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 129 T C 1.511 176.179 174.700 -0.053 0.000 1.054 129 T CA 1.882 63.952 62.100 -0.051 0.000 1.135 129 T CB -0.385 68.459 68.868 -0.041 0.000 0.869 129 T HN 0.098 nan 8.240 nan 0.000 0.466 130 V N 0.460 120.344 119.914 -0.050 0.000 3.212 130 V HA 0.398 4.518 4.120 -0.001 0.000 0.244 130 V C 2.751 178.809 176.094 -0.061 0.000 1.151 130 V CA 0.812 63.081 62.300 -0.051 0.000 1.119 130 V CB -0.376 31.422 31.823 -0.042 0.000 0.838 130 V HN 0.589 nan 8.190 nan 0.000 0.470 131 G N -0.391 108.374 108.800 -0.058 0.000 2.887 131 G HA2 0.342 4.301 3.960 -0.001 0.000 0.211 131 G HA3 0.342 4.301 3.960 -0.001 0.000 0.211 131 G C 1.365 176.209 174.900 -0.094 0.000 1.152 131 G CA 0.642 45.699 45.100 -0.071 0.000 0.769 131 G HN 0.873 nan 8.290 nan 0.000 0.541 132 G N 0.597 109.340 108.800 -0.096 0.000 2.187 132 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.261 132 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.261 132 G C 0.874 175.698 174.900 -0.126 0.000 1.000 132 G CA 0.322 45.351 45.100 -0.118 0.000 0.718 132 G HN 1.119 nan 8.290 nan 0.000 0.519 133 L N -2.521 118.630 121.223 -0.120 0.000 3.970 133 L HA -0.260 4.080 4.340 -0.001 0.000 0.425 133 L C 1.989 178.747 176.870 -0.187 0.000 1.162 133 L CA 0.942 55.690 54.840 -0.154 0.000 0.968 133 L CB -1.480 40.503 42.059 -0.128 0.000 1.896 133 L HN 1.974 nan 8.230 nan 0.000 1.006 134 G N -1.055 107.650 108.800 -0.158 0.000 2.225 134 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.267 134 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.267 134 G C 0.518 175.390 174.900 -0.048 0.000 1.024 134 G CA 0.605 45.640 45.100 -0.108 0.000 0.784 134 G HN 1.257 nan 8.290 nan 0.000 0.507 135 A N 0.081 122.867 122.820 -0.057 0.000 2.445 135 A HA 0.666 4.986 4.320 -0.001 0.000 0.242 135 A C 1.066 178.658 177.584 0.013 0.000 1.075 135 A CA 0.980 53.023 52.037 0.011 0.000 0.777 135 A CB 0.248 19.237 19.000 -0.019 0.000 1.013 135 A HN 1.648 nan 8.150 nan 0.000 0.493 136 T N -0.572 113.971 114.554 -0.018 0.000 2.889 136 T HA 0.713 5.063 4.350 -0.001 0.000 0.291 136 T C -0.144 174.540 174.700 -0.026 0.000 0.995 136 T CA 0.081 62.094 62.100 -0.144 0.000 1.092 136 T CB 1.374 69.884 68.868 -0.596 0.000 0.954 136 T HN 2.026 nan 8.240 nan 0.000 0.506 137 A N 2.846 125.708 122.820 0.070 0.000 2.597 137 A HA 0.733 5.052 4.320 -0.001 0.000 0.292 137 A C -3.188 174.406 177.584 0.017 0.000 1.057 137 A CA -1.676 50.371 52.037 0.016 0.000 0.674 137 A CB 0.416 19.177 19.000 -0.399 0.000 1.278 137 A HN 0.618 nan 8.150 nan 0.000 0.416 138 P HA 0.395 nan 4.420 nan 0.000 0.269 138 P C -0.745 176.596 177.300 0.067 0.000 1.217 138 P CA 0.359 63.529 63.100 0.118 0.000 0.783 138 P CB 0.133 31.880 31.700 0.077 0.000 0.898 139 F N 1.168 121.143 119.950 0.042 0.000 2.450 139 F HA 0.392 4.918 4.527 -0.001 0.000 0.328 139 F C -1.605 174.280 175.800 0.141 0.000 1.068 139 F CA -2.349 55.684 58.000 0.056 0.000 1.007 139 F CB -0.308 38.693 39.000 0.001 0.000 1.251 139 F HN 0.168 nan 8.300 nan 0.000 0.492 140 P HA 0.095 nan 4.420 nan 0.000 0.256 140 P C 0.390 177.873 177.300 0.306 0.000 1.173 140 P CA 1.187 64.452 63.100 0.275 0.000 0.768 140 P CB -0.154 31.725 31.700 0.298 0.000 0.758 141 G N 3.173 112.080 108.800 0.179 0.000 2.132 141 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.228 141 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.228 141 G C -0.083 174.884 174.900 0.111 0.000 1.000 141 G CA -0.596 44.572 45.100 0.113 0.000 0.693 141 G HN 0.486 nan 8.290 nan 0.000 0.515 142 I N 1.575 122.236 120.570 0.150 0.000 2.411 142 I HA 0.471 4.640 4.170 -0.001 0.000 0.284 142 I C 1.159 177.342 176.117 0.111 0.000 1.012 142 I CA -0.342 61.035 61.300 0.129 0.000 1.119 142 I CB 0.799 38.913 38.000 0.190 0.000 1.261 142 I HN 0.151 nan 8.210 nan 0.000 0.448 143 G N 4.869 113.702 108.800 0.055 0.000 2.651 143 G HA2 0.101 4.061 3.960 -0.001 0.000 0.260 143 G HA3 0.101 4.061 3.960 -0.001 0.000 0.260 143 G C 0.740 175.671 174.900 0.052 0.000 1.216 143 G CA -0.164 44.962 45.100 0.043 0.000 0.913 143 G HN 0.691 nan 8.290 nan 0.000 0.535 144 Y N -1.182 119.162 120.300 0.074 0.000 2.242 144 Y HA 0.048 4.598 4.550 -0.001 0.000 0.291 144 Y C 2.432 178.343 175.900 0.018 0.000 1.137 144 Y CA 1.019 59.153 58.100 0.057 0.000 1.181 144 Y CB -0.830 37.668 38.460 0.064 0.000 0.989 144 Y HN 0.435 nan 8.280 nan 0.000 0.527 145 G N 0.633 109.068 108.800 -0.608 0.000 2.491 145 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 145 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 145 G C 1.413 176.214 174.900 -0.164 0.000 1.180 145 G CA 1.285 46.145 45.100 -0.400 0.000 0.774 145 G HN 0.580 nan 8.290 nan 0.000 0.562 146 Q N 0.240 119.958 119.800 -0.137 0.000 2.172 146 Q HA 0.200 4.539 4.340 -0.001 0.000 0.200 146 Q C 2.909 178.888 176.000 -0.035 0.000 0.964 146 Q CA 0.939 56.700 55.803 -0.070 0.000 0.855 146 Q CB -0.204 28.505 28.738 -0.050 0.000 0.918 146 Q HN 0.471 nan 8.270 nan 0.000 0.444 147 A N 1.572 124.383 122.820 -0.014 0.000 1.933 147 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 147 A C 2.184 179.734 177.584 -0.057 0.000 1.175 147 A CA 1.451 53.486 52.037 -0.005 0.000 0.628 147 A CB -0.718 18.299 19.000 0.027 0.000 0.814 147 A HN 0.519 nan 8.150 nan 0.000 0.444 148 I N -2.828 117.711 120.570 -0.052 0.000 2.353 148 I HA -0.059 4.111 4.170 -0.001 0.000 0.248 148 I C 2.157 178.249 176.117 -0.042 0.000 1.119 148 I CA 1.220 62.483 61.300 -0.062 0.000 1.417 148 I CB -0.375 37.608 38.000 -0.027 0.000 1.078 148 I HN 0.184 nan 8.210 nan 0.000 0.421 149 L N 1.765 122.964 121.223 -0.041 0.000 2.056 149 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 149 L C 2.734 179.583 176.870 -0.036 0.000 1.078 149 L CA 2.630 57.444 54.840 -0.042 0.000 0.749 149 L CB -0.948 41.079 42.059 -0.053 0.000 0.901 149 L HN 0.603 nan 8.230 nan 0.000 0.433 150 T N -3.834 110.701 114.554 -0.031 0.000 2.867 150 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 150 T C 1.767 176.459 174.700 -0.012 0.000 1.057 150 T CA 1.126 63.211 62.100 -0.026 0.000 1.136 150 T CB -0.437 68.415 68.868 -0.027 0.000 0.874 150 T HN 0.364 nan 8.240 nan 0.000 0.466 151 E N 1.170 121.365 120.200 -0.008 0.000 2.208 151 E HA 0.093 4.442 4.350 -0.001 0.000 0.193 151 E C 2.493 179.108 176.600 0.025 0.000 0.988 151 E CA 1.066 57.475 56.400 0.014 0.000 0.828 151 E CB -0.370 29.331 29.700 0.001 0.000 0.763 151 E HN 0.734 nan 8.360 nan 0.000 0.478 152 A N 1.110 123.939 122.820 0.015 0.000 1.874 152 A HA -0.065 4.255 4.320 -0.001 0.000 0.214 152 A C 2.248 179.877 177.584 0.075 0.000 1.189 152 A CA 0.650 52.711 52.037 0.040 0.000 0.615 152 A CB -0.533 18.472 19.000 0.009 0.000 0.830 152 A HN 0.134 nan 8.150 nan 0.000 0.443 153 I N -0.008 120.578 120.570 0.028 0.000 2.361 153 I HA -0.211 3.958 4.170 -0.001 0.000 0.251 153 I C 2.578 178.766 176.117 0.119 0.000 1.133 153 I CA 0.982 62.307 61.300 0.042 0.000 1.413 153 I CB -0.461 37.528 38.000 -0.018 0.000 1.073 153 I HN 0.419 nan 8.210 nan 0.000 0.424 154 G N 0.433 109.273 108.800 0.066 0.000 2.434 154 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.214 154 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.214 154 G C 1.580 176.520 174.900 0.066 0.000 1.202 154 G CA 1.277 46.404 45.100 0.044 0.000 0.788 154 G HN 0.321 nan 8.290 nan 0.000 0.539 155 T N 0.682 115.282 114.554 0.076 0.000 3.085 155 T HA 0.006 4.356 4.350 -0.001 0.000 0.263 155 T C 1.793 176.550 174.700 0.096 0.000 1.127 155 T CA 0.583 62.722 62.100 0.064 0.000 1.103 155 T CB -0.131 68.774 68.868 0.061 0.000 0.921 155 T HN 0.267 nan 8.240 nan 0.000 0.510 156 F N 1.977 121.932 119.950 0.009 0.000 2.113 156 F HA 0.021 4.548 4.527 -0.000 0.000 0.297 156 F C 1.865 177.677 175.800 0.020 0.000 1.103 156 F CA 0.750 58.764 58.000 0.022 0.000 1.248 156 F CB -0.437 38.577 39.000 0.022 0.000 0.999 156 F HN 0.055 nan 8.300 nan 0.000 0.475 157 L N 0.158 121.397 121.223 0.027 0.000 2.056 157 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 157 L C 2.204 178.998 176.870 -0.127 0.000 1.078 157 L CA 1.527 56.314 54.840 -0.087 0.000 0.749 157 L CB -1.168 40.922 42.059 0.052 0.000 0.901 157 L HN 0.359 nan 8.230 nan 0.000 0.433 158 L N -0.570 120.610 121.223 -0.071 0.000 1.956 158 L HA -0.261 4.079 4.340 -0.001 0.000 0.216 158 L C 2.478 179.275 176.870 -0.121 0.000 1.073 158 L CA 2.619 57.413 54.840 -0.076 0.000 0.762 158 L CB -1.001 41.030 42.059 -0.047 0.000 0.889 158 L HN 0.433 nan 8.230 nan 0.000 0.433 159 M N -1.043 118.480 119.600 -0.130 0.000 2.149 159 M HA -0.192 4.288 4.480 -0.001 0.000 0.261 159 M C 2.050 178.218 176.300 -0.219 0.000 1.064 159 M CA 1.697 56.908 55.300 -0.148 0.000 1.102 159 M CB -0.764 31.779 32.600 -0.095 0.000 1.369 159 M HN 0.378 nan 8.290 nan 0.000 0.408 160 L N -0.844 120.199 121.223 -0.300 0.000 2.079 160 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 160 L C 2.164 178.905 176.870 -0.214 0.000 1.081 160 L CA 1.511 56.174 54.840 -0.294 0.000 0.752 160 L CB -0.670 41.133 42.059 -0.427 0.000 0.896 160 L HN 0.188 nan 8.230 nan 0.000 0.433 161 V N -0.614 119.196 119.914 -0.172 0.000 2.379 161 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 161 V C 2.385 178.380 176.094 -0.164 0.000 1.044 161 V CA 1.802 64.025 62.300 -0.128 0.000 1.036 161 V CB -0.316 31.458 31.823 -0.082 0.000 0.664 161 V HN 0.386 nan 8.190 nan 0.000 0.453 162 I N -0.614 119.848 120.570 -0.179 0.000 2.264 162 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 162 I C 2.514 178.474 176.117 -0.262 0.000 1.111 162 I CA 1.366 62.552 61.300 -0.190 0.000 1.382 162 I CB -0.333 37.562 38.000 -0.175 0.000 1.060 162 I HN 0.275 nan 8.210 nan 0.000 0.418 163 M N 0.069 119.434 119.600 -0.390 0.000 2.099 163 M HA -0.061 4.418 4.480 -0.001 0.000 0.262 163 M C 2.420 178.294 176.300 -0.710 0.000 1.067 163 M CA 1.839 56.735 55.300 -0.673 0.000 1.124 163 M CB -1.726 30.170 32.600 -1.173 0.000 1.353 163 M HN 0.299 nan 8.290 nan 0.000 0.410 164 G N -1.363 107.118 108.800 -0.531 0.000 2.464 164 G HA2 0.013 3.973 3.960 -0.001 0.000 0.217 164 G HA3 0.013 3.973 3.960 -0.001 0.000 0.217 164 G C 1.424 176.274 174.900 -0.084 0.000 1.138 164 G CA 0.501 45.488 45.100 -0.189 0.000 0.793 164 G HN 0.372 nan 8.290 nan 0.000 0.539 165 V N -0.823 119.028 119.914 -0.104 0.000 3.432 165 V HA 0.647 4.766 4.120 -0.001 0.000 0.298 165 V C 1.521 177.587 176.094 -0.047 0.000 1.464 165 V CA 1.192 63.464 62.300 -0.046 0.000 1.046 165 V CB 0.784 32.594 31.823 -0.022 0.000 0.887 165 V HN 0.408 nan 8.190 nan 0.000 0.441 166 A N -1.018 121.747 122.820 -0.093 0.000 1.852 166 A HA 0.244 4.564 4.320 -0.001 0.000 0.205 166 A C 1.626 179.159 177.584 -0.086 0.000 1.757 166 A CA 1.122 53.108 52.037 -0.084 0.000 1.088 166 A CB 0.204 19.138 19.000 -0.110 0.000 1.079 166 A HN 0.163 nan 8.150 nan 0.000 0.524 167 V N 1.258 121.092 119.914 -0.133 0.000 2.407 167 V HA -0.056 4.064 4.120 -0.001 0.000 0.245 167 V C 0.840 176.888 176.094 -0.077 0.000 1.041 167 V CA 1.314 63.545 62.300 -0.114 0.000 1.040 167 V CB -0.569 31.156 31.823 -0.164 0.000 0.671 167 V HN 0.524 nan 8.190 nan 0.000 0.455 168 D N 0.990 121.339 120.400 -0.085 0.000 2.382 168 D HA 0.151 4.791 4.640 -0.001 0.000 0.259 168 D C 1.472 177.777 176.300 0.008 0.000 1.224 168 D CA 0.901 54.898 54.000 -0.005 0.000 0.894 168 D CB 1.657 42.492 40.800 0.058 0.000 1.127 168 D HN 0.416 nan 8.370 nan 0.000 0.487 169 E N 3.600 123.809 120.200 0.014 0.000 2.208 169 E HA -0.289 4.061 4.350 -0.001 0.000 0.202 169 E C 1.971 178.583 176.600 0.020 0.000 1.014 169 E CA 2.330 58.739 56.400 0.015 0.000 0.819 169 E CB -0.828 28.879 29.700 0.012 0.000 0.735 169 E HN 0.670 nan 8.360 nan 0.000 0.469 170 R N -0.213 120.302 120.500 0.025 0.000 2.320 170 R HA 0.726 5.066 4.340 -0.001 0.000 0.211 170 R C 1.510 177.825 176.300 0.025 0.000 0.931 170 R CA 0.778 56.893 56.100 0.024 0.000 1.071 170 R CB -1.134 29.179 30.300 0.021 0.000 1.025 170 R HN 0.874 nan 8.270 nan 0.000 0.495 171 A N 2.449 125.285 122.820 0.026 0.000 2.440 171 A HA 0.532 4.851 4.320 -0.001 0.000 0.251 171 A C -2.078 175.536 177.584 0.050 0.000 1.089 171 A CA -1.349 50.704 52.037 0.026 0.000 0.779 171 A CB 0.194 19.203 19.000 0.015 0.000 1.022 171 A HN 0.372 nan 8.150 nan 0.000 0.492 172 P HA 0.279 nan 4.420 nan 0.000 0.271 172 P C -2.746 174.699 177.300 0.242 0.000 1.233 172 P CA -0.983 62.194 63.100 0.128 0.000 0.764 172 P CB 0.163 31.894 31.700 0.051 0.000 0.825 173 P HA 0.218 nan 4.420 nan 0.000 0.275 173 P C 1.048 178.439 177.300 0.151 0.000 1.227 173 P CA 0.462 63.648 63.100 0.144 0.000 0.781 173 P CB 0.555 32.309 31.700 0.091 0.000 0.906 174 G N 1.124 109.992 108.800 0.113 0.000 2.241 174 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.244 174 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.244 174 G C 0.815 175.751 174.900 0.060 0.000 0.998 174 G CA -0.047 45.101 45.100 0.079 0.000 0.621 174 G HN 0.433 nan 8.290 nan 0.000 0.519 175 F N 1.657 121.674 119.950 0.112 0.000 2.367 175 F HA 0.377 4.905 4.527 0.002 0.000 0.298 175 F C 2.942 178.767 175.800 0.042 0.000 1.094 175 F CA 1.606 59.668 58.000 0.103 0.000 1.409 175 F CB -0.375 38.659 39.000 0.056 0.000 1.064 175 F HN 0.347 nan 8.300 nan 0.000 0.528 176 A N 0.936 123.825 122.820 0.115 0.000 1.883 176 A HA -0.326 3.993 4.320 -0.001 0.000 0.222 176 A C 2.596 180.074 177.584 -0.177 0.000 1.339 176 A CA 2.594 54.603 52.037 -0.046 0.000 0.692 176 A CB -1.661 17.281 19.000 -0.098 0.000 0.845 176 A HN 0.422 nan 8.150 nan 0.000 0.467 177 G N -0.965 107.518 108.800 -0.528 0.000 2.459 177 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.217 177 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.217 177 G C 1.531 176.302 174.900 -0.217 0.000 1.183 177 G CA 1.375 46.037 45.100 -0.730 0.000 0.776 177 G HN 0.579 nan 8.290 nan 0.000 0.552 178 L N 0.574 121.842 121.223 0.074 0.000 1.989 178 L HA -0.051 4.288 4.340 -0.001 0.000 0.211 178 L C 3.046 179.992 176.870 0.128 0.000 1.071 178 L CA 1.562 56.537 54.840 0.224 0.000 0.749 178 L CB -0.585 41.647 42.059 0.288 0.000 0.890 178 L HN 0.106 nan 8.230 nan 0.000 0.431 179 V N -0.207 119.784 119.914 0.129 0.000 2.261 179 V HA -0.326 3.793 4.120 -0.001 0.000 0.246 179 V C 2.490 178.607 176.094 0.038 0.000 1.047 179 V CA 2.261 64.619 62.300 0.096 0.000 1.015 179 V CB -0.521 31.360 31.823 0.097 0.000 0.642 179 V HN 0.424 nan 8.190 nan 0.000 0.446 180 I N 0.611 121.179 120.570 -0.004 0.000 2.208 180 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 180 I C 2.517 178.628 176.117 -0.010 0.000 1.097 180 I CA 1.773 63.055 61.300 -0.029 0.000 1.363 180 I CB -0.848 37.111 38.000 -0.068 0.000 1.051 180 I HN 0.434 nan 8.210 nan 0.000 0.413 181 G N 0.803 109.605 108.800 0.004 0.000 2.414 181 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.215 181 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.215 181 G C 1.678 176.603 174.900 0.043 0.000 1.188 181 G CA 0.304 45.421 45.100 0.028 0.000 0.783 181 G HN 0.250 nan 8.290 nan 0.000 0.537 182 L N 0.636 121.894 121.223 0.057 0.000 2.127 182 L HA -0.113 4.226 4.340 -0.001 0.000 0.211 182 L C 3.176 180.085 176.870 0.066 0.000 1.089 182 L CA 1.436 56.320 54.840 0.074 0.000 0.757 182 L CB -0.671 41.447 42.059 0.097 0.000 0.899 182 L HN 0.205 nan 8.230 nan 0.000 0.434 183 T N -0.555 114.024 114.554 0.042 0.000 2.674 183 T HA -0.176 4.174 4.350 -0.001 0.000 0.265 183 T C 2.020 176.727 174.700 0.012 0.000 1.039 183 T CA 1.472 63.587 62.100 0.025 0.000 1.150 183 T CB -0.265 68.604 68.868 0.002 0.000 0.864 183 T HN 0.053 nan 8.240 nan 0.000 0.427 184 V N 1.540 121.453 119.914 -0.001 0.000 2.252 184 V HA -0.212 3.908 4.120 -0.001 0.000 0.249 184 V C 2.882 178.957 176.094 -0.032 0.000 1.056 184 V CA 2.160 64.442 62.300 -0.029 0.000 1.022 184 V CB -1.502 30.310 31.823 -0.019 0.000 0.641 184 V HN 0.637 nan 8.190 nan 0.000 0.445 185 G N -0.193 108.614 108.800 0.011 0.000 2.505 185 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.220 185 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.220 185 G C 1.602 176.544 174.900 0.070 0.000 1.145 185 G CA 1.231 46.344 45.100 0.022 0.000 0.761 185 G HN 0.636 nan 8.290 nan 0.000 0.571 186 G N 0.944 109.799 108.800 0.091 0.000 2.421 186 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.216 186 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.216 186 G C 1.798 176.716 174.900 0.030 0.000 1.171 186 G CA 0.901 46.061 45.100 0.100 0.000 0.775 186 G HN 0.459 nan 8.290 nan 0.000 0.543 187 I N 0.668 121.229 120.570 -0.016 0.000 2.226 187 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 187 I C 2.670 178.712 176.117 -0.125 0.000 1.100 187 I CA 0.778 62.041 61.300 -0.061 0.000 1.374 187 I CB -0.213 37.748 38.000 -0.065 0.000 1.057 187 I HN 0.141 nan 8.210 nan 0.000 0.413 188 I N 0.311 120.794 120.570 -0.145 0.000 2.208 188 I HA -0.307 3.863 4.170 -0.001 0.000 0.245 188 I C 2.569 178.544 176.117 -0.236 0.000 1.097 188 I CA 1.620 62.787 61.300 -0.222 0.000 1.363 188 I CB -0.743 37.145 38.000 -0.188 0.000 1.051 188 I HN 0.270 nan 8.210 nan 0.000 0.413 189 T N 0.281 114.805 114.554 -0.050 0.000 2.665 189 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 189 T C 1.858 176.460 174.700 -0.164 0.000 1.035 189 T CA 2.258 64.370 62.100 0.019 0.000 1.151 189 T CB -0.325 68.661 68.868 0.197 0.000 0.862 189 T HN 0.426 nan 8.240 nan 0.000 0.438 190 T N 1.720 116.177 114.554 -0.161 0.000 2.814 190 T HA 0.130 4.479 4.350 -0.001 0.000 0.254 190 T C 1.844 176.363 174.700 -0.303 0.000 1.037 190 T CA 0.506 62.496 62.100 -0.184 0.000 1.143 190 T CB -0.097 68.710 68.868 -0.103 0.000 0.866 190 T HN 0.171 nan 8.240 nan 0.000 0.431 191 I N 1.765 122.147 120.570 -0.314 0.000 3.059 191 I HA 0.089 4.258 4.170 -0.001 0.000 0.270 191 I C 2.704 178.485 176.117 -0.560 0.000 1.238 191 I CA 0.481 61.584 61.300 -0.329 0.000 1.478 191 I CB -1.773 36.102 38.000 -0.207 0.000 1.097 191 I HN 0.279 nan 8.210 nan 0.000 0.455 192 G N 1.522 109.783 108.800 -0.899 0.000 2.553 192 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.218 192 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.218 192 G C 1.382 175.289 174.900 -1.655 0.000 1.195 192 G CA 1.102 45.248 45.100 -1.589 0.000 0.779 192 G HN 0.403 nan 8.290 nan 0.000 0.577 193 N N -0.276 117.453 118.700 -1.619 0.000 2.434 193 N HA 0.206 4.946 4.740 -0.001 0.000 0.196 193 N C 1.700 176.403 175.510 -1.346 0.000 1.183 193 N CA -0.009 52.144 53.050 -1.494 0.000 0.849 193 N CB -0.024 37.994 38.487 -0.782 0.000 0.992 193 N HN 0.450 nan 8.380 nan 0.000 0.460 194 I N -2.275 117.826 120.570 -0.782 0.000 3.194 194 I HA 0.033 4.203 4.170 -0.001 0.000 0.271 194 I C 1.339 177.468 176.117 0.021 0.000 1.150 194 I CA 0.772 61.931 61.300 -0.234 0.000 1.440 194 I CB 0.356 38.293 38.000 -0.105 0.000 1.276 194 I HN 0.205 nan 8.210 nan 0.000 0.457 195 T N -3.342 111.213 114.554 0.001 0.000 3.130 195 T HA 0.374 4.724 4.350 -0.001 0.000 0.288 195 T C 1.290 176.192 174.700 0.336 0.000 0.936 195 T CA 0.418 62.684 62.100 0.277 0.000 0.897 195 T CB 0.920 69.924 68.868 0.225 0.000 1.178 195 T HN 0.431 nan 8.240 nan 0.000 0.543 196 G N 1.356 110.268 108.800 0.187 0.000 2.176 196 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.253 196 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.253 196 G C 0.308 175.186 174.900 -0.037 0.000 0.979 196 G CA 0.297 45.509 45.100 0.188 0.000 0.641 196 G HN 1.570 nan 8.290 nan 0.000 0.530 197 S N -0.927 114.712 115.700 -0.102 0.000 3.310 197 S HA -0.185 4.285 4.470 -0.001 0.000 0.381 197 S C 1.615 176.117 174.600 -0.163 0.000 0.908 197 S CA 1.466 59.574 58.200 -0.153 0.000 1.333 197 S CB -1.144 61.886 63.200 -0.284 0.000 0.931 197 S HN 2.035 nan 8.310 nan 0.000 0.570 198 S N 2.547 118.213 115.700 -0.056 0.000 2.341 198 S HA 0.123 4.592 4.470 -0.001 0.000 0.216 198 S C 1.266 175.833 174.600 -0.055 0.000 1.034 198 S CA 1.390 59.533 58.200 -0.094 0.000 0.964 198 S CB -0.346 62.773 63.200 -0.134 0.000 0.882 198 S HN 1.294 nan 8.310 nan 0.000 0.469 199 L N 0.834 122.070 121.223 0.021 0.000 4.625 199 L HA -0.140 4.200 4.340 -0.001 0.000 0.428 199 L C -0.246 176.640 176.870 0.027 0.000 1.129 199 L CA 0.988 55.838 54.840 0.016 0.000 0.978 199 L CB -2.385 39.656 42.059 -0.031 0.000 2.043 199 L HN 0.523 nan 8.230 nan 0.000 0.847 200 N N -2.083 116.638 118.700 0.035 0.000 2.839 200 N HA 0.286 5.025 4.740 -0.001 0.000 0.258 200 N C -2.232 173.284 175.510 0.011 0.000 1.150 200 N CA -1.169 51.898 53.050 0.028 0.000 0.957 200 N CB 1.757 40.258 38.487 0.024 0.000 1.560 200 N HN -0.363 nan 8.380 nan 0.000 0.588 201 P HA -0.060 nan 4.420 nan 0.000 0.215 201 P C 1.038 178.294 177.300 -0.072 0.000 1.153 201 P CA 1.696 64.789 63.100 -0.012 0.000 0.853 201 P CB 0.321 32.077 31.700 0.093 0.000 0.788 202 A N -0.060 122.658 122.820 -0.170 0.000 1.930 202 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 202 A C 2.401 179.914 177.584 -0.118 0.000 1.175 202 A CA 1.310 53.107 52.037 -0.401 0.000 0.627 202 A CB -1.060 17.814 19.000 -0.210 0.000 0.815 202 A HN -0.001 nan 8.150 nan 0.000 0.443 203 R N -0.386 120.092 120.500 -0.037 0.000 2.115 203 R HA -0.078 4.261 4.340 -0.001 0.000 0.226 203 R C 1.717 177.994 176.300 -0.039 0.000 1.100 203 R CA 1.979 58.082 56.100 0.006 0.000 0.980 203 R CB -0.781 29.556 30.300 0.062 0.000 0.875 203 R HN 0.460 nan 8.270 nan 0.000 0.445 204 T N 0.905 115.403 114.554 -0.094 0.000 2.809 204 T HA -0.076 4.274 4.350 -0.001 0.000 0.260 204 T C 1.381 175.967 174.700 -0.191 0.000 1.039 204 T CA 1.186 63.136 62.100 -0.249 0.000 1.141 204 T CB -0.402 68.226 68.868 -0.399 0.000 0.869 204 T HN 0.268 nan 8.240 nan 0.000 0.437 205 F N 2.276 122.175 119.950 -0.085 0.000 2.043 205 F HA -0.140 4.386 4.527 -0.001 0.000 0.297 205 F C 2.340 178.108 175.800 -0.053 0.000 1.118 205 F CA 1.731 59.689 58.000 -0.069 0.000 1.202 205 F CB -1.016 37.829 39.000 -0.257 0.000 0.965 205 F HN 0.188 nan 8.300 nan 0.000 0.482 206 G N 0.497 109.334 108.800 0.063 0.000 2.719 206 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.219 206 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.219 206 G C -0.624 174.207 174.900 -0.115 0.000 1.234 206 G CA 1.353 46.455 45.100 0.004 0.000 0.788 206 G HN 0.329 nan 8.290 nan 0.000 0.619 207 P HA -0.150 nan 4.420 nan 0.000 0.215 207 P C 1.459 178.680 177.300 -0.130 0.000 1.157 207 P CA 1.263 64.308 63.100 -0.091 0.000 0.874 207 P CB -0.190 31.485 31.700 -0.042 0.000 0.790 208 Y N -1.026 118.984 120.300 -0.484 0.000 2.193 208 Y HA -0.168 4.382 4.550 -0.001 0.000 0.285 208 Y C 2.368 177.817 175.900 -0.752 0.000 1.166 208 Y CA 0.727 58.318 58.100 -0.848 0.000 1.181 208 Y CB -1.506 36.098 38.460 -1.427 0.000 0.976 208 Y HN -0.120 nan 8.280 nan 0.000 0.520 209 L N -0.357 120.650 121.223 -0.361 0.000 1.988 209 L HA -0.056 4.283 4.340 -0.001 0.000 0.207 209 L C 2.594 179.427 176.870 -0.062 0.000 1.071 209 L CA 2.232 57.013 54.840 -0.099 0.000 0.744 209 L CB -1.249 40.646 42.059 -0.272 0.000 0.893 209 L HN 0.192 nan 8.230 nan 0.000 0.433 210 G N -1.079 107.666 108.800 -0.090 0.000 2.476 210 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.218 210 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.218 210 G C 1.245 176.103 174.900 -0.071 0.000 1.164 210 G CA 1.105 46.173 45.100 -0.053 0.000 0.768 210 G HN 0.445 nan 8.290 nan 0.000 0.560 211 D N 0.669 120.990 120.400 -0.132 0.000 2.084 211 D HA -0.123 4.517 4.640 -0.001 0.000 0.194 211 D C 3.011 179.237 176.300 -0.124 0.000 0.990 211 D CA 1.752 55.657 54.000 -0.159 0.000 0.826 211 D CB -0.537 40.102 40.800 -0.268 0.000 0.971 211 D HN 0.457 nan 8.370 nan 0.000 0.453 212 S N -0.181 115.449 115.700 -0.116 0.000 2.474 212 S HA -0.047 4.423 4.470 -0.001 0.000 0.235 212 S C 2.030 176.659 174.600 0.048 0.000 0.997 212 S CA 0.229 58.435 58.200 0.010 0.000 0.949 212 S CB -0.353 62.986 63.200 0.232 0.000 0.766 212 S HN 0.236 nan 8.310 nan 0.000 0.517 213 L N -0.534 120.705 121.223 0.026 0.000 2.179 213 L HA 0.333 4.672 4.340 -0.001 0.000 0.208 213 L C 2.077 178.949 176.870 0.005 0.000 1.096 213 L CA 0.857 55.712 54.840 0.025 0.000 0.779 213 L CB -0.075 41.999 42.059 0.026 0.000 0.922 213 L HN 0.346 nan 8.230 nan 0.000 0.443 214 M N -0.501 119.090 119.600 -0.016 0.000 2.530 214 M HA 0.240 4.720 4.480 -0.001 0.000 0.231 214 M C 1.019 177.302 176.300 -0.028 0.000 1.180 214 M CA 0.644 55.930 55.300 -0.023 0.000 0.985 214 M CB 0.015 32.593 32.600 -0.036 0.000 1.623 214 M HN 0.227 nan 8.290 nan 0.000 0.475 215 G N 0.343 109.131 108.800 -0.021 0.000 2.195 215 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.246 215 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.246 215 G C 0.202 175.081 174.900 -0.035 0.000 0.984 215 G CA 0.084 45.173 45.100 -0.019 0.000 0.633 215 G HN 0.477 nan 8.290 nan 0.000 0.525 216 I N 1.920 122.451 120.570 -0.065 0.000 2.361 216 I HA 0.266 4.436 4.170 -0.001 0.000 0.282 216 I C 0.131 176.154 176.117 -0.156 0.000 1.075 216 I CA -0.886 60.352 61.300 -0.104 0.000 1.205 216 I CB 0.887 38.809 38.000 -0.129 0.000 1.406 216 I HN 0.108 nan 8.210 nan 0.000 0.481 217 N N 6.252 124.891 118.700 -0.100 0.000 2.430 217 N HA 0.293 5.033 4.740 -0.001 0.000 0.265 217 N C -0.128 175.264 175.510 -0.196 0.000 1.100 217 N CA 0.110 53.106 53.050 -0.091 0.000 0.961 217 N CB 0.889 39.405 38.487 0.048 0.000 1.075 217 N HN 0.533 nan 8.380 nan 0.000 0.478 218 L N 2.870 123.811 121.223 -0.470 0.000 3.298 218 L HA 0.330 4.670 4.340 -0.001 0.000 0.296 218 L C 0.403 177.107 176.870 -0.276 0.000 1.237 218 L CA -0.259 54.311 54.840 -0.450 0.000 1.038 218 L CB 0.105 41.648 42.059 -0.859 0.000 1.423 218 L HN 0.584 nan 8.230 nan 0.000 0.605 219 W N 0.166 121.486 121.300 0.034 0.000 2.538 219 W HA -0.116 4.543 4.660 -0.001 0.000 0.254 219 W C 2.025 178.673 176.519 0.216 0.000 1.249 219 W CA 0.265 57.754 57.345 0.240 0.000 1.253 219 W CB -0.332 29.189 29.460 0.101 0.000 1.130 219 W HN 0.236 nan 8.180 nan 0.000 0.618 220 Q N -0.846 119.045 119.800 0.151 0.000 2.197 220 Q HA -0.224 4.116 4.340 -0.001 0.000 0.207 220 Q C 1.206 177.156 176.000 -0.082 0.000 0.984 220 Q CA 1.715 57.455 55.803 -0.105 0.000 0.869 220 Q CB -0.851 27.602 28.738 -0.475 0.000 0.906 220 Q HN 0.492 nan 8.270 nan 0.000 0.426 221 Y N -2.247 118.274 120.300 0.367 0.000 2.482 221 Y HA 0.113 4.663 4.550 -0.001 0.000 0.270 221 Y C 1.392 177.613 175.900 0.535 0.000 1.152 221 Y CA -0.685 57.662 58.100 0.411 0.000 1.292 221 Y CB -0.096 38.648 38.460 0.473 0.000 1.070 221 Y HN 0.040 nan 8.280 nan 0.000 0.528 222 F N 2.731 123.018 119.950 0.562 0.000 2.095 222 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 222 F C -0.629 175.348 175.800 0.294 0.000 1.104 222 F CA 0.737 58.998 58.000 0.436 0.000 1.232 222 F CB -1.433 37.886 39.000 0.532 0.000 0.987 222 F HN -0.034 nan 8.300 nan 0.000 0.475 223 P HA -0.220 nan 4.420 nan 0.000 0.217 223 P C 2.161 179.421 177.300 -0.067 0.000 1.148 223 P CA 1.812 64.938 63.100 0.043 0.000 0.828 223 P CB -0.268 31.482 31.700 0.084 0.000 0.783 224 I N -2.277 118.225 120.570 -0.113 0.000 2.335 224 I HA -0.242 3.928 4.170 -0.001 0.000 0.251 224 I C 1.639 177.429 176.117 -0.545 0.000 1.129 224 I CA 1.526 62.612 61.300 -0.357 0.000 1.402 224 I CB -0.552 37.123 38.000 -0.540 0.000 1.069 224 I HN -0.062 nan 8.210 nan 0.000 0.424 225 Y N -1.487 118.765 120.300 -0.081 0.000 2.458 225 Y HA 0.165 4.715 4.550 -0.000 0.000 0.256 225 Y C 1.662 177.414 175.900 -0.247 0.000 1.159 225 Y CA -0.052 57.954 58.100 -0.157 0.000 1.261 225 Y CB -0.120 38.228 38.460 -0.187 0.000 1.119 225 Y HN -0.109 nan 8.280 nan 0.000 0.524 226 V N -1.157 118.645 119.914 -0.186 0.000 2.721 226 V HA -0.082 4.038 4.120 -0.001 0.000 0.236 226 V C 1.989 178.053 176.094 -0.052 0.000 1.116 226 V CA 0.688 62.901 62.300 -0.144 0.000 1.148 226 V CB -0.268 31.436 31.823 -0.197 0.000 0.886 226 V HN 0.171 nan 8.190 nan 0.000 0.490 227 I N 1.391 121.930 120.570 -0.051 0.000 2.127 227 I HA -0.175 3.995 4.170 -0.001 0.000 0.241 227 I C 2.644 178.754 176.117 -0.011 0.000 1.075 227 I CA 2.038 63.328 61.300 -0.017 0.000 1.334 227 I CB -0.933 37.059 38.000 -0.012 0.000 1.040 227 I HN 0.428 nan 8.210 nan 0.000 0.405 228 G N 1.441 110.219 108.800 -0.037 0.000 2.545 228 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 228 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 228 G C -0.621 174.289 174.900 0.016 0.000 1.218 228 G CA 0.979 46.065 45.100 -0.023 0.000 0.787 228 G HN 0.290 nan 8.290 nan 0.000 0.571 229 P HA -0.049 nan 4.420 nan 0.000 0.215 229 P C 1.936 179.274 177.300 0.064 0.000 1.153 229 P CA 0.840 63.971 63.100 0.052 0.000 0.853 229 P CB -0.054 31.678 31.700 0.053 0.000 0.788 230 I N -1.315 119.290 120.570 0.058 0.000 2.163 230 I HA -0.189 3.981 4.170 -0.001 0.000 0.240 230 I C 2.173 178.342 176.117 0.087 0.000 1.081 230 I CA 1.263 62.610 61.300 0.077 0.000 1.353 230 I CB -0.681 37.360 38.000 0.069 0.000 1.054 230 I HN -0.212 nan 8.210 nan 0.000 0.407 231 V N 1.003 120.955 119.914 0.064 0.000 2.392 231 V HA -0.235 3.885 4.120 -0.001 0.000 0.249 231 V C 2.505 178.655 176.094 0.094 0.000 1.059 231 V CA 2.114 64.450 62.300 0.060 0.000 1.051 231 V CB -1.451 30.389 31.823 0.028 0.000 0.658 231 V HN 0.601 nan 8.190 nan 0.000 0.455 232 G N -0.445 108.419 108.800 0.107 0.000 2.404 232 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.215 232 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.215 232 G C 1.769 176.801 174.900 0.219 0.000 1.174 232 G CA 1.008 46.215 45.100 0.179 0.000 0.780 232 G HN 0.599 nan 8.290 nan 0.000 0.537 233 A N 0.040 122.947 122.820 0.146 0.000 1.873 233 A HA 0.120 4.439 4.320 -0.001 0.000 0.215 233 A C 2.600 180.285 177.584 0.168 0.000 1.186 233 A CA 1.778 53.888 52.037 0.121 0.000 0.616 233 A CB -0.685 18.371 19.000 0.092 0.000 0.823 233 A HN 0.244 nan 8.150 nan 0.000 0.442 234 V N -0.013 120.018 119.914 0.195 0.000 2.343 234 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 234 V C 3.059 179.339 176.094 0.310 0.000 1.051 234 V CA 1.862 64.323 62.300 0.269 0.000 1.036 234 V CB -1.234 30.707 31.823 0.196 0.000 0.654 234 V HN 0.618 nan 8.190 nan 0.000 0.451 235 A N 0.137 123.101 122.820 0.241 0.000 1.883 235 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 235 A C 2.451 180.277 177.584 0.403 0.000 1.186 235 A CA 2.380 54.587 52.037 0.283 0.000 0.624 235 A CB -0.910 18.239 19.000 0.249 0.000 0.822 235 A HN 0.580 nan 8.150 nan 0.000 0.444 236 A N -0.247 122.795 122.820 0.369 0.000 1.877 236 A HA 0.132 4.452 4.320 -0.001 0.000 0.216 236 A C 2.552 180.217 177.584 0.136 0.000 1.186 236 A CA 2.364 54.459 52.037 0.096 0.000 0.620 236 A CB -1.159 17.682 19.000 -0.265 0.000 0.822 236 A HN 1.134 nan 8.150 nan 0.000 0.443 237 A N -1.425 121.490 122.820 0.159 0.000 1.865 237 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 237 A C 1.976 179.649 177.584 0.149 0.000 1.191 237 A CA 1.594 53.697 52.037 0.111 0.000 0.623 237 A CB -0.961 18.103 19.000 0.107 0.000 0.826 237 A HN 0.728 nan 8.150 nan 0.000 0.444 238 W N -0.779 120.587 121.300 0.110 0.000 2.388 238 W HA 0.005 4.665 4.660 -0.001 0.000 0.294 238 W C 2.029 178.639 176.519 0.153 0.000 1.212 238 W CA 1.107 58.520 57.345 0.113 0.000 1.271 238 W CB -0.528 28.980 29.460 0.079 0.000 1.126 238 W HN 0.360 nan 8.180 nan 0.000 0.535 239 L N -0.747 120.707 121.223 0.386 0.000 2.017 239 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 239 L C 2.367 179.408 176.870 0.284 0.000 1.073 239 L CA 1.859 56.890 54.840 0.319 0.000 0.745 239 L CB -1.369 40.897 42.059 0.344 0.000 0.894 239 L HN 0.130 nan 8.230 nan 0.000 0.432 240 Y N 0.573 120.943 120.300 0.117 0.000 2.081 240 Y HA -0.350 4.200 4.550 -0.000 0.000 0.280 240 Y C 2.502 178.423 175.900 0.034 0.000 1.163 240 Y CA 2.457 60.583 58.100 0.044 0.000 1.135 240 Y CB -0.397 38.048 38.460 -0.024 0.000 0.970 240 Y HN 0.367 nan 8.280 nan 0.000 0.498 241 N N -1.148 117.657 118.700 0.174 0.000 2.166 241 N HA -0.275 4.465 4.740 -0.001 0.000 0.186 241 N C 1.780 177.294 175.510 0.006 0.000 1.019 241 N CA 1.530 54.607 53.050 0.044 0.000 0.856 241 N CB -0.586 37.869 38.487 -0.054 0.000 0.993 241 N HN 0.500 nan 8.380 nan 0.000 0.426 242 Y N 1.882 122.174 120.300 -0.013 0.000 2.181 242 Y HA -0.100 4.449 4.550 -0.001 0.000 0.288 242 Y C 2.086 177.956 175.900 -0.050 0.000 1.146 242 Y CA 1.231 59.331 58.100 0.000 0.000 1.164 242 Y CB -0.311 38.188 38.460 0.064 0.000 0.982 242 Y HN -0.036 nan 8.280 nan 0.000 0.515 243 L N -0.263 120.906 121.223 -0.090 0.000 2.240 243 L HA 0.002 4.342 4.340 -0.001 0.000 0.211 243 L C 2.132 178.820 176.870 -0.304 0.000 1.106 243 L CA 0.871 55.582 54.840 -0.215 0.000 0.793 243 L CB -0.414 41.584 42.059 -0.102 0.000 0.927 243 L HN 0.318 nan 8.230 nan 0.000 0.446 244 A N -0.042 122.573 122.820 -0.340 0.000 2.507 244 A HA 0.224 4.543 4.320 -0.001 0.000 0.270 244 A C 0.475 177.945 177.584 -0.190 0.000 1.318 244 A CA -0.091 51.762 52.037 -0.307 0.000 0.924 244 A CB -0.249 18.488 19.000 -0.438 0.000 1.061 244 A HN 0.365 nan 8.150 nan 0.000 0.516 245 K N 0.000 120.282 120.400 -0.196 0.000 2.780 245 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 245 K CA 0.000 56.199 56.287 -0.146 0.000 0.838 245 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543