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 3aoh_1_F DATA FIRST_RESID 8 DATA SEQUENCE APVFTVRTQG REYGEFVLEP LERGFGVTLG NPLRRILLSS IPGTAVTSVY DATA SEQUENCE IEDVLHEFST IPGVKEDVVE IILNLKELVV RFLNPSLQTV TLLLKAEGPK DATA SEQUENCE EVKARDFLPV ADVEIMNPDL HIATLEEGGR LNMEVRVDRG VGYVPAEKHG DATA SEQUENCE IKDRINAIPV DAVFSPVRRV AFQVEDTRLG QRTDLDKLTL RIWTDGSVTP DATA SEQUENCE LEALNQAVEI LREHLTYFSN PQ 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.613 177.584 0.048 0.000 1.274 8 A CA 0.000 52.059 52.037 0.037 0.000 0.836 8 A CB 0.000 19.017 19.000 0.029 0.000 0.831 9 P HA 0.208 nan 4.420 nan 0.000 0.250 9 P C -0.327 177.037 177.300 0.107 0.000 1.161 9 P CA 0.138 63.284 63.100 0.077 0.000 0.863 9 P CB 0.047 31.784 31.700 0.061 0.000 0.827 10 V N 5.807 125.780 119.914 0.099 0.000 2.302 10 V HA -0.039 4.081 4.120 -0.000 0.000 0.244 10 V C 0.519 176.702 176.094 0.148 0.000 1.160 10 V CA -0.235 62.125 62.300 0.099 0.000 1.127 10 V CB -1.443 30.412 31.823 0.054 0.000 1.253 10 V HN 0.405 nan 8.190 nan 0.000 0.496 11 F N 6.354 126.319 119.950 0.026 0.000 2.512 11 F HA 0.322 4.849 4.527 -0.000 0.000 0.350 11 F C 1.076 176.907 175.800 0.052 0.000 1.212 11 F CA -0.635 57.390 58.000 0.041 0.000 1.099 11 F CB -0.171 38.847 39.000 0.029 0.000 1.238 11 F HN 0.551 nan 8.300 nan 0.000 0.600 12 T N 2.676 117.066 114.554 -0.273 0.000 2.881 12 T HA 0.807 5.157 4.350 -0.000 0.000 0.278 12 T C -0.520 173.882 174.700 -0.496 0.000 0.982 12 T CA -0.772 61.123 62.100 -0.343 0.000 0.989 12 T CB 1.872 70.648 68.868 -0.154 0.000 1.058 12 T HN 0.342 nan 8.240 nan 0.000 0.529 13 V N 0.719 120.414 119.914 -0.364 0.000 2.932 13 V HA 0.583 4.703 4.120 -0.000 0.000 0.307 13 V C -0.745 175.188 176.094 -0.268 0.000 1.147 13 V CA -1.120 60.978 62.300 -0.337 0.000 0.951 13 V CB 2.296 33.951 31.823 -0.280 0.000 1.031 13 V HN 0.938 nan 8.190 nan 0.000 0.426 14 R N 1.363 121.667 120.500 -0.327 0.000 2.576 14 R HA 0.517 4.857 4.340 -0.000 0.000 0.283 14 R C -0.683 175.430 176.300 -0.311 0.000 1.493 14 R CA -0.301 55.639 56.100 -0.267 0.000 1.170 14 R CB 1.868 32.015 30.300 -0.255 0.000 1.189 14 R HN 0.729 nan 8.270 nan 0.000 0.542 15 T N 1.219 115.643 114.554 -0.217 0.000 2.767 15 T HA 0.209 4.559 4.350 -0.000 0.000 0.284 15 T C -0.699 173.951 174.700 -0.084 0.000 0.973 15 T CA -0.446 61.553 62.100 -0.169 0.000 0.996 15 T CB 1.120 69.929 68.868 -0.098 0.000 0.927 15 T HN 0.219 nan 8.240 nan 0.000 0.456 16 Q N 3.281 123.056 119.800 -0.042 0.000 2.363 16 Q HA 0.554 4.894 4.340 -0.000 0.000 0.265 16 Q C 0.430 176.473 176.000 0.070 0.000 1.032 16 Q CA 0.580 56.393 55.803 0.016 0.000 0.746 16 Q CB 0.807 29.563 28.738 0.030 0.000 1.237 16 Q HN 1.258 nan 8.270 nan 0.000 0.475 17 G N 3.819 112.652 108.800 0.055 0.000 2.542 17 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.235 17 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.235 17 G C 0.141 175.089 174.900 0.080 0.000 1.286 17 G CA 0.051 45.193 45.100 0.069 0.000 0.904 17 G HN 0.627 nan 8.290 nan 0.000 0.577 18 R N 0.263 120.818 120.500 0.092 0.000 2.437 18 R HA 0.273 4.613 4.340 -0.000 0.000 0.257 18 R C 1.702 178.082 176.300 0.133 0.000 0.927 18 R CA 0.765 56.925 56.100 0.100 0.000 1.078 18 R CB 0.560 30.909 30.300 0.081 0.000 1.161 18 R HN 0.490 nan 8.270 nan 0.000 0.529 19 E N 0.720 121.014 120.200 0.156 0.000 2.034 19 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 19 E C 0.129 176.938 176.600 0.348 0.000 0.963 19 E CA 0.661 57.184 56.400 0.206 0.000 0.831 19 E CB -0.154 29.638 29.700 0.153 0.000 0.801 19 E HN 0.155 nan 8.360 nan 0.000 0.463 20 Y N -0.045 120.392 120.300 0.228 0.000 2.336 20 Y HA 0.417 4.967 4.550 -0.000 0.000 0.331 20 Y C 0.110 176.024 175.900 0.024 0.000 1.211 20 Y CA -0.216 58.027 58.100 0.239 0.000 1.346 20 Y CB 0.909 39.529 38.460 0.265 0.000 1.271 20 Y HN 0.123 nan 8.280 nan 0.000 0.538 21 G N 4.975 113.869 108.800 0.156 0.000 2.532 21 G HA2 0.169 4.129 3.960 -0.000 0.000 0.300 21 G HA3 0.169 4.129 3.960 -0.000 0.000 0.300 21 G C -1.837 172.578 174.900 -0.808 0.000 1.911 21 G CA -0.685 44.193 45.100 -0.370 0.000 0.948 21 G HN 0.627 nan 8.290 nan 0.000 0.453 22 E N 0.870 120.527 120.200 -0.904 0.000 2.301 22 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 22 E C -0.976 175.121 176.600 -0.840 0.000 1.030 22 E CA -0.337 55.636 56.400 -0.711 0.000 0.852 22 E CB 1.543 30.914 29.700 -0.548 0.000 1.060 22 E HN 0.357 nan 8.360 nan 0.000 0.401 23 F N 1.527 121.460 119.950 -0.029 0.000 2.553 23 F HA 0.284 4.811 4.527 -0.000 0.000 0.335 23 F C -0.319 175.536 175.800 0.092 0.000 1.148 23 F CA -1.034 57.000 58.000 0.057 0.000 0.963 23 F CB 0.989 40.173 39.000 0.306 0.000 1.217 23 F HN 0.120 nan 8.300 nan 0.000 0.441 24 V N 4.210 124.216 119.914 0.153 0.000 2.743 24 V HA 0.537 4.657 4.120 -0.000 0.000 0.301 24 V C -0.595 175.643 176.094 0.240 0.000 1.057 24 V CA -0.677 61.705 62.300 0.137 0.000 1.006 24 V CB 1.901 33.745 31.823 0.034 0.000 1.024 24 V HN 0.605 nan 8.190 nan 0.000 0.473 25 L N 4.410 125.754 121.223 0.203 0.000 2.666 25 L HA 0.598 4.938 4.340 -0.000 0.000 0.258 25 L C -0.826 176.124 176.870 0.132 0.000 0.991 25 L CA 0.200 55.166 54.840 0.211 0.000 0.916 25 L CB 1.053 43.241 42.059 0.215 0.000 1.199 25 L HN 0.867 nan 8.230 nan 0.000 0.439 26 E N 4.644 124.909 120.200 0.109 0.000 2.445 26 E HA 0.663 5.013 4.350 -0.000 0.000 0.279 26 E C -3.183 173.461 176.600 0.074 0.000 1.018 26 E CA -1.917 54.534 56.400 0.086 0.000 0.816 26 E CB 2.401 32.144 29.700 0.071 0.000 1.356 26 E HN 0.248 nan 8.360 nan 0.000 0.462 27 P HA 0.505 nan 4.420 nan 0.000 0.279 27 P C -0.903 176.451 177.300 0.090 0.000 1.276 27 P CA -0.476 62.664 63.100 0.067 0.000 0.801 27 P CB 0.626 32.356 31.700 0.050 0.000 1.127 28 L N 0.199 121.482 121.223 0.100 0.000 2.464 28 L HA 0.317 4.657 4.340 -0.000 0.000 0.266 28 L C -0.004 176.936 176.870 0.117 0.000 0.965 28 L CA -0.995 53.948 54.840 0.172 0.000 0.833 28 L CB 1.781 43.958 42.059 0.196 0.000 1.296 28 L HN 0.196 nan 8.230 nan 0.000 0.405 29 E N 2.026 122.309 120.200 0.139 0.000 2.502 29 E HA -0.075 4.275 4.350 -0.000 0.000 0.261 29 E C 0.067 176.397 176.600 -0.449 0.000 0.974 29 E CA -0.022 56.267 56.400 -0.184 0.000 0.936 29 E CB 0.427 29.969 29.700 -0.263 0.000 0.926 29 E HN 0.360 nan 8.360 nan 0.000 0.459 30 R N 1.802 122.119 120.500 -0.305 0.000 3.752 30 R HA -0.181 4.159 4.340 -0.000 0.000 0.227 30 R C 0.857 176.966 176.300 -0.319 0.000 0.592 30 R CA 1.352 57.301 56.100 -0.250 0.000 0.981 30 R CB -1.273 28.916 30.300 -0.185 0.000 0.973 30 R HN 0.767 nan 8.270 nan 0.000 0.330 31 G N 3.307 112.006 108.800 -0.169 0.000 2.143 31 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.249 31 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.249 31 G C 0.641 175.547 174.900 0.011 0.000 0.981 31 G CA 0.245 45.291 45.100 -0.091 0.000 0.665 31 G HN 0.598 nan 8.290 nan 0.000 0.528 32 F N 0.625 120.563 119.950 -0.021 0.000 2.387 32 F HA 0.151 4.678 4.527 0.000 0.000 0.294 32 F C 2.832 178.602 175.800 -0.051 0.000 1.093 32 F CA 0.517 58.496 58.000 -0.034 0.000 1.420 32 F CB -0.052 38.933 39.000 -0.024 0.000 1.086 32 F HN 0.271 nan 8.300 nan 0.000 0.531 33 G N 0.293 109.192 108.800 0.165 0.000 2.513 33 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 33 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 33 G C 1.738 176.621 174.900 -0.028 0.000 1.160 33 G CA 1.385 46.529 45.100 0.075 0.000 0.767 33 G HN 0.317 nan 8.290 nan 0.000 0.571 34 V N 0.995 120.882 119.914 -0.045 0.000 2.307 34 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 34 V C 2.916 178.900 176.094 -0.184 0.000 1.045 34 V CA 3.062 65.246 62.300 -0.193 0.000 1.024 34 V CB -1.006 30.762 31.823 -0.092 0.000 0.651 34 V HN 0.441 nan 8.190 nan 0.000 0.449 35 T N 0.895 115.430 114.554 -0.033 0.000 2.869 35 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 35 T C 1.666 176.323 174.700 -0.071 0.000 1.082 35 T CA 2.161 64.257 62.100 -0.007 0.000 1.123 35 T CB -0.286 68.659 68.868 0.127 0.000 0.856 35 T HN 0.514 nan 8.240 nan 0.000 0.499 36 L N -0.085 121.078 121.223 -0.100 0.000 2.347 36 L HA 0.297 4.637 4.340 -0.000 0.000 0.196 36 L C 3.080 179.846 176.870 -0.173 0.000 1.072 36 L CA 0.655 55.420 54.840 -0.124 0.000 0.817 36 L CB -1.149 40.846 42.059 -0.106 0.000 1.029 36 L HN 0.287 nan 8.230 nan 0.000 0.478 37 G N 0.942 109.591 108.800 -0.252 0.000 2.574 37 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.220 37 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.220 37 G C 1.294 175.924 174.900 -0.449 0.000 1.173 37 G CA 1.869 46.727 45.100 -0.403 0.000 0.772 37 G HN 0.371 nan 8.290 nan 0.000 0.585 38 N N 0.986 119.351 118.700 -0.558 0.000 2.109 38 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 38 N C -0.114 175.341 175.510 -0.092 0.000 1.034 38 N CA 1.262 54.151 53.050 -0.269 0.000 0.846 38 N CB -0.588 37.772 38.487 -0.212 0.000 1.010 38 N HN 0.187 nan 8.380 nan 0.000 0.425 39 P HA -0.181 nan 4.420 nan 0.000 0.217 39 P C 1.254 178.530 177.300 -0.041 0.000 1.162 39 P CA 1.337 64.407 63.100 -0.050 0.000 0.901 39 P CB -0.069 31.595 31.700 -0.061 0.000 0.793 40 L N -1.425 119.762 121.223 -0.060 0.000 2.046 40 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 40 L C 2.843 179.710 176.870 -0.006 0.000 1.077 40 L CA 1.452 56.261 54.840 -0.052 0.000 0.747 40 L CB -0.724 41.292 42.059 -0.072 0.000 0.896 40 L HN -0.098 nan 8.230 nan 0.000 0.432 41 R N 0.630 121.149 120.500 0.032 0.000 2.080 41 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 41 R C 2.529 178.870 176.300 0.069 0.000 1.137 41 R CA 1.717 57.871 56.100 0.091 0.000 0.943 41 R CB -0.143 30.268 30.300 0.185 0.000 0.846 41 R HN 0.291 nan 8.270 nan 0.000 0.431 42 R N 0.114 120.646 120.500 0.053 0.000 2.103 42 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 42 R C 2.333 178.655 176.300 0.037 0.000 1.142 42 R CA 1.758 57.886 56.100 0.047 0.000 0.960 42 R CB -0.420 29.902 30.300 0.037 0.000 0.858 42 R HN 0.292 nan 8.270 nan 0.000 0.439 43 I N 1.167 121.747 120.570 0.016 0.000 2.110 43 I HA -0.252 3.918 4.170 -0.000 0.000 0.236 43 I C 2.516 178.642 176.117 0.015 0.000 1.068 43 I CA 1.370 62.670 61.300 0.002 0.000 1.333 43 I CB -1.322 36.656 38.000 -0.036 0.000 1.054 43 I HN 0.197 nan 8.210 nan 0.000 0.402 44 L N 0.056 121.288 121.223 0.016 0.000 2.123 44 L HA -0.278 4.062 4.340 -0.000 0.000 0.217 44 L C 2.434 179.338 176.870 0.056 0.000 1.081 44 L CA 1.478 56.338 54.840 0.033 0.000 0.772 44 L CB -0.551 41.535 42.059 0.045 0.000 0.890 44 L HN 0.281 nan 8.230 nan 0.000 0.437 45 L N -1.705 119.556 121.223 0.063 0.000 2.408 45 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 45 L C 2.421 179.335 176.870 0.074 0.000 1.081 45 L CA 1.276 56.161 54.840 0.075 0.000 0.840 45 L CB -0.340 41.766 42.059 0.078 0.000 1.002 45 L HN 0.217 nan 8.230 nan 0.000 0.468 46 S N -3.037 112.701 115.700 0.064 0.000 2.506 46 S HA 0.100 4.570 4.470 -0.000 0.000 0.219 46 S C 1.639 176.278 174.600 0.063 0.000 1.031 46 S CA 0.413 58.654 58.200 0.068 0.000 0.911 46 S CB 0.042 63.278 63.200 0.060 0.000 0.812 46 S HN 0.236 nan 8.310 nan 0.000 0.497 47 S N 1.739 117.464 115.700 0.043 0.000 2.499 47 S HA 0.392 4.862 4.470 -0.000 0.000 0.225 47 S C 0.614 175.224 174.600 0.015 0.000 1.050 47 S CA -0.359 57.856 58.200 0.025 0.000 0.928 47 S CB -0.206 62.992 63.200 -0.002 0.000 0.803 47 S HN 0.365 nan 8.310 nan 0.000 0.506 48 I N 4.873 125.456 120.570 0.021 0.000 2.775 48 I HA 0.133 4.303 4.170 -0.000 0.000 0.290 48 I C -2.198 173.932 176.117 0.022 0.000 1.203 48 I CA -1.854 59.455 61.300 0.016 0.000 1.433 48 I CB -0.657 37.360 38.000 0.029 0.000 1.354 48 I HN 0.086 nan 8.210 nan 0.000 0.579 49 P HA 0.466 nan 4.420 nan 0.000 0.284 49 P C -0.217 177.069 177.300 -0.023 0.000 1.258 49 P CA -0.034 63.037 63.100 -0.048 0.000 0.824 49 P CB 2.579 34.231 31.700 -0.080 0.000 1.038 50 G N 0.722 109.503 108.800 -0.032 0.000 2.791 50 G HA2 0.636 4.596 3.960 -0.000 0.000 0.158 50 G HA3 0.636 4.596 3.960 -0.000 0.000 0.158 50 G C -1.169 173.748 174.900 0.028 0.000 1.193 50 G CA -0.219 44.888 45.100 0.012 0.000 1.032 50 G HN 0.723 nan 8.290 nan 0.000 0.557 51 T N -2.654 111.978 114.554 0.130 0.000 2.868 51 T HA 0.901 5.251 4.350 -0.000 0.000 0.306 51 T C -0.638 174.102 174.700 0.066 0.000 1.224 51 T CA 0.116 62.275 62.100 0.099 0.000 1.012 51 T CB 1.706 70.335 68.868 -0.399 0.000 1.221 51 T HN 2.289 nan 8.240 nan 0.000 0.499 52 A N 0.736 123.548 122.820 -0.014 0.000 2.597 52 A HA 0.656 4.976 4.320 -0.000 0.000 0.292 52 A C -1.065 176.444 177.584 -0.125 0.000 1.057 52 A CA -0.890 51.019 52.037 -0.213 0.000 0.674 52 A CB 1.043 19.687 19.000 -0.594 0.000 1.278 52 A HN 1.167 nan 8.150 nan 0.000 0.416 53 V N 2.251 122.102 119.914 -0.105 0.000 2.397 53 V HA 0.205 4.325 4.120 -0.000 0.000 0.262 53 V C 1.189 177.240 176.094 -0.071 0.000 1.047 53 V CA 0.987 63.256 62.300 -0.052 0.000 1.003 53 V CB 0.056 31.868 31.823 -0.018 0.000 1.037 53 V HN 0.974 nan 8.190 nan 0.000 0.480 54 T N 2.126 116.643 114.554 -0.061 0.000 3.054 54 T HA 0.070 4.420 4.350 -0.000 0.000 0.259 54 T C 0.721 175.359 174.700 -0.103 0.000 1.092 54 T CA 0.779 62.808 62.100 -0.118 0.000 1.121 54 T CB 0.204 68.973 68.868 -0.166 0.000 0.912 54 T HN 0.583 nan 8.240 nan 0.000 0.489 55 S N -0.479 115.196 115.700 -0.043 0.000 2.565 55 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 55 S C -1.644 172.973 174.600 0.029 0.000 1.144 55 S CA -0.723 57.471 58.200 -0.009 0.000 0.849 55 S CB 1.439 64.617 63.200 -0.038 0.000 1.103 55 S HN -0.000 nan 8.310 nan 0.000 0.455 56 V N 2.870 122.822 119.914 0.063 0.000 3.141 56 V HA 0.747 4.867 4.120 -0.000 0.000 0.312 56 V C -1.730 174.475 176.094 0.186 0.000 1.157 56 V CA -0.657 61.706 62.300 0.106 0.000 1.041 56 V CB 2.159 34.036 31.823 0.090 0.000 1.071 56 V HN 0.869 nan 8.190 nan 0.000 0.441 57 Y N 1.875 122.181 120.300 0.010 0.000 2.323 57 Y HA 0.702 5.252 4.550 -0.000 0.000 0.322 57 Y C -1.316 174.583 175.900 -0.001 0.000 1.133 57 Y CA -1.001 57.097 58.100 -0.003 0.000 1.093 57 Y CB 1.317 39.775 38.460 -0.004 0.000 1.203 57 Y HN 0.494 nan 8.280 nan 0.000 0.427 58 I N 5.010 125.367 120.570 -0.355 0.000 2.437 58 I HA 0.315 4.485 4.170 -0.000 0.000 0.298 58 I C 1.251 176.980 176.117 -0.647 0.000 0.984 58 I CA -0.144 60.945 61.300 -0.352 0.000 1.214 58 I CB 1.595 39.463 38.000 -0.221 0.000 1.365 58 I HN 0.691 nan 8.210 nan 0.000 0.469 59 E N 2.074 122.018 120.200 -0.426 0.000 2.077 59 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 59 E C 0.172 176.596 176.600 -0.293 0.000 0.989 59 E CA 1.493 57.667 56.400 -0.377 0.000 0.800 59 E CB 0.107 29.701 29.700 -0.177 0.000 0.746 59 E HN 0.610 nan 8.360 nan 0.000 0.452 60 D N -0.313 119.955 120.400 -0.220 0.000 2.368 60 D HA 0.074 4.714 4.640 -0.000 0.000 0.218 60 D C -0.882 175.312 176.300 -0.177 0.000 1.112 60 D CA 0.068 53.972 54.000 -0.161 0.000 0.834 60 D CB 0.837 41.570 40.800 -0.111 0.000 0.953 60 D HN -0.150 nan 8.370 nan 0.000 0.505 61 V N 1.623 121.395 119.914 -0.236 0.000 2.398 61 V HA 0.151 4.271 4.120 -0.000 0.000 0.286 61 V C 0.710 176.676 176.094 -0.214 0.000 1.026 61 V CA -0.433 61.726 62.300 -0.236 0.000 0.868 61 V CB 1.767 33.461 31.823 -0.216 0.000 0.982 61 V HN -0.024 nan 8.190 nan 0.000 0.443 62 L N 4.278 125.356 121.223 -0.241 0.000 2.221 62 L HA 0.232 4.572 4.340 -0.000 0.000 0.202 62 L C 1.012 177.815 176.870 -0.111 0.000 1.074 62 L CA 1.069 55.829 54.840 -0.134 0.000 0.795 62 L CB -0.531 41.474 42.059 -0.090 0.000 0.960 62 L HN 0.838 nan 8.230 nan 0.000 0.458 63 H N -2.253 116.737 119.070 -0.132 0.000 2.821 63 H HA 0.304 4.860 4.556 -0.000 0.000 0.373 63 H C 0.170 175.306 175.328 -0.320 0.000 1.165 63 H CA -0.560 55.318 56.048 -0.284 0.000 1.154 63 H CB 1.516 31.039 29.762 -0.399 0.000 1.765 63 H HN 0.068 nan 8.280 nan 0.000 0.549 64 E N 1.861 121.869 120.200 -0.320 0.000 2.267 64 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 64 E C -0.097 176.573 176.600 0.117 0.000 0.998 64 E CA 0.965 57.275 56.400 -0.151 0.000 0.830 64 E CB -0.111 29.528 29.700 -0.102 0.000 0.751 64 E HN 0.606 nan 8.360 nan 0.000 0.491 65 F N 0.504 120.619 119.950 0.276 0.000 2.873 65 F HA 0.269 4.796 4.527 -0.000 0.000 0.289 65 F C 0.674 176.640 175.800 0.276 0.000 1.206 65 F CA -1.006 57.137 58.000 0.239 0.000 1.401 65 F CB 0.402 39.494 39.000 0.153 0.000 0.996 65 F HN -0.135 nan 8.300 nan 0.000 0.511 66 S N -0.104 115.715 115.700 0.198 0.000 2.759 66 S HA 0.610 5.080 4.470 -0.000 0.000 0.310 66 S C -0.397 174.214 174.600 0.019 0.000 1.123 66 S CA -0.405 57.811 58.200 0.028 0.000 0.959 66 S CB 2.048 65.072 63.200 -0.293 0.000 1.172 66 S HN 0.131 nan 8.310 nan 0.000 0.539 67 T N 1.369 115.916 114.554 -0.011 0.000 2.886 67 T HA 0.647 4.997 4.350 -0.000 0.000 0.292 67 T C -1.561 173.117 174.700 -0.035 0.000 1.012 67 T CA -0.509 61.585 62.100 -0.009 0.000 0.982 67 T CB 0.345 69.220 68.868 0.012 0.000 1.018 67 T HN 0.333 nan 8.240 nan 0.000 0.451 68 I N 7.032 127.580 120.570 -0.038 0.000 2.339 68 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 68 I C -2.129 173.969 176.117 -0.032 0.000 0.994 68 I CA -2.407 58.865 61.300 -0.047 0.000 1.191 68 I CB 1.314 39.278 38.000 -0.059 0.000 1.343 68 I HN 0.462 nan 8.210 nan 0.000 0.458 69 P HA 0.080 nan 4.420 nan 0.000 0.266 69 P C 0.900 178.188 177.300 -0.020 0.000 1.186 69 P CA 0.659 63.746 63.100 -0.021 0.000 0.767 69 P CB 0.476 32.163 31.700 -0.021 0.000 0.820 70 G N 0.709 109.502 108.800 -0.013 0.000 2.187 70 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.261 70 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.261 70 G C -0.108 174.786 174.900 -0.011 0.000 1.000 70 G CA 0.207 45.300 45.100 -0.011 0.000 0.718 70 G HN 0.517 nan 8.290 nan 0.000 0.519 71 V N 0.345 120.252 119.914 -0.012 0.000 2.380 71 V HA 0.396 4.516 4.120 -0.000 0.000 0.286 71 V C 1.339 177.431 176.094 -0.003 0.000 1.015 71 V CA -0.176 62.117 62.300 -0.011 0.000 0.834 71 V CB 1.407 33.215 31.823 -0.025 0.000 1.009 71 V HN 0.332 nan 8.190 nan 0.000 0.428 72 K N 2.956 123.361 120.400 0.008 0.000 1.980 72 K HA -0.156 4.164 4.320 -0.000 0.000 0.223 72 K C 0.577 177.184 176.600 0.011 0.000 1.052 72 K CA 1.623 57.919 56.287 0.015 0.000 0.974 72 K CB 0.121 32.640 32.500 0.031 0.000 0.734 72 K HN 0.763 nan 8.250 nan 0.000 0.447 73 E N 1.749 121.953 120.200 0.007 0.000 2.467 73 E HA -0.054 4.296 4.350 -0.000 0.000 0.264 73 E C -0.694 175.904 176.600 -0.003 0.000 1.020 73 E CA 0.591 56.989 56.400 -0.003 0.000 0.945 73 E CB 0.463 30.143 29.700 -0.033 0.000 0.942 73 E HN 0.264 nan 8.360 nan 0.000 0.449 74 D N 0.915 121.320 120.400 0.009 0.000 2.348 74 D HA 0.067 4.707 4.640 -0.000 0.000 0.249 74 D C 0.829 177.142 176.300 0.021 0.000 1.110 74 D CA -0.607 53.407 54.000 0.022 0.000 0.967 74 D CB 0.755 41.581 40.800 0.044 0.000 1.139 74 D HN 0.116 nan 8.370 nan 0.000 0.466 75 V N 0.848 120.779 119.914 0.029 0.000 2.370 75 V HA -0.267 3.853 4.120 -0.000 0.000 0.252 75 V C 2.091 178.215 176.094 0.050 0.000 1.068 75 V CA 1.869 64.183 62.300 0.025 0.000 1.061 75 V CB -0.701 31.136 31.823 0.023 0.000 0.656 75 V HN 0.576 nan 8.190 nan 0.000 0.455 76 V N -0.707 119.259 119.914 0.086 0.000 2.548 76 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 76 V C 2.266 178.391 176.094 0.052 0.000 1.055 76 V CA 1.886 64.242 62.300 0.093 0.000 1.065 76 V CB -0.769 31.128 31.823 0.123 0.000 0.681 76 V HN 0.613 nan 8.190 nan 0.000 0.462 77 E N 0.450 120.671 120.200 0.034 0.000 2.274 77 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 77 E C 1.995 178.592 176.600 -0.006 0.000 0.996 77 E CA 1.091 57.499 56.400 0.014 0.000 0.840 77 E CB 0.017 29.722 29.700 0.008 0.000 0.772 77 E HN 0.561 nan 8.360 nan 0.000 0.491 78 I N 1.035 121.600 120.570 -0.009 0.000 2.185 78 I HA -0.158 4.012 4.170 -0.000 0.000 0.235 78 I C 2.529 178.645 176.117 -0.003 0.000 1.069 78 I CA 0.732 62.016 61.300 -0.028 0.000 1.354 78 I CB -1.523 36.459 38.000 -0.031 0.000 1.093 78 I HN 0.250 nan 8.210 nan 0.000 0.411 79 I N 0.787 121.369 120.570 0.019 0.000 2.290 79 I HA -0.289 3.881 4.170 -0.000 0.000 0.253 79 I C 2.478 178.614 176.117 0.031 0.000 1.112 79 I CA 1.612 62.933 61.300 0.035 0.000 1.377 79 I CB -1.354 36.677 38.000 0.050 0.000 1.060 79 I HN 0.244 nan 8.210 nan 0.000 0.428 80 L N 0.825 122.064 121.223 0.027 0.000 2.005 80 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 80 L C 2.337 179.217 176.870 0.015 0.000 1.072 80 L CA 2.023 56.878 54.840 0.025 0.000 0.744 80 L CB -0.563 41.511 42.059 0.024 0.000 0.895 80 L HN 0.344 nan 8.230 nan 0.000 0.433 81 N N -0.436 118.266 118.700 0.003 0.000 2.289 81 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 81 N C 1.886 177.405 175.510 0.016 0.000 1.016 81 N CA 1.127 54.175 53.050 -0.004 0.000 0.872 81 N CB -0.069 38.390 38.487 -0.046 0.000 0.973 81 N HN 0.361 nan 8.380 nan 0.000 0.433 82 L N 1.225 122.465 121.223 0.028 0.000 2.156 82 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 82 L C 2.162 179.053 176.870 0.035 0.000 1.095 82 L CA 0.911 55.786 54.840 0.058 0.000 0.770 82 L CB -0.416 41.690 42.059 0.079 0.000 0.914 82 L HN 0.322 nan 8.230 nan 0.000 0.439 83 K N -0.244 120.164 120.400 0.014 0.000 2.442 83 K HA -0.192 4.128 4.320 -0.000 0.000 0.198 83 K C 1.537 178.133 176.600 -0.006 0.000 1.042 83 K CA 1.097 57.377 56.287 -0.012 0.000 0.958 83 K CB -0.073 32.419 32.500 -0.014 0.000 0.766 83 K HN 0.035 nan 8.250 nan 0.000 0.474 84 E N 1.207 121.415 120.200 0.013 0.000 2.489 84 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 84 E C -0.315 176.301 176.600 0.026 0.000 1.057 84 E CA -0.191 56.219 56.400 0.017 0.000 0.866 84 E CB 0.027 29.739 29.700 0.020 0.000 0.916 84 E HN 0.302 nan 8.360 nan 0.000 0.500 85 L N 1.085 122.329 121.223 0.035 0.000 2.369 85 L HA 0.231 4.571 4.340 -0.000 0.000 0.279 85 L C -0.680 176.205 176.870 0.024 0.000 1.108 85 L CA -0.233 54.640 54.840 0.055 0.000 0.852 85 L CB 1.194 43.307 42.059 0.090 0.000 1.169 85 L HN -0.117 nan 8.230 nan 0.000 0.452 86 V N 7.751 127.682 119.914 0.029 0.000 2.313 86 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 86 V C -0.130 175.969 176.094 0.009 0.000 1.017 86 V CA -0.205 62.100 62.300 0.008 0.000 0.823 86 V CB 1.327 33.159 31.823 0.014 0.000 1.010 86 V HN 0.773 nan 8.190 nan 0.000 0.443 87 V N 4.480 124.381 119.914 -0.023 0.000 3.234 87 V HA 0.756 4.876 4.120 -0.000 0.000 0.317 87 V C -0.115 175.943 176.094 -0.061 0.000 1.081 87 V CA -0.989 61.309 62.300 -0.003 0.000 1.037 87 V CB 1.650 33.505 31.823 0.054 0.000 1.148 87 V HN 1.002 nan 8.190 nan 0.000 0.453 88 R N 1.262 121.779 120.500 0.028 0.000 2.569 88 R HA 0.481 4.821 4.340 -0.000 0.000 0.293 88 R C -1.631 174.806 176.300 0.228 0.000 1.186 88 R CA -0.531 55.580 56.100 0.018 0.000 0.956 88 R CB 0.956 31.281 30.300 0.042 0.000 1.196 88 R HN 0.665 nan 8.270 nan 0.000 0.444 89 F N 3.091 123.050 119.950 0.015 0.000 2.368 89 F HA 0.312 4.839 4.527 0.000 0.000 0.308 89 F C 1.164 176.969 175.800 0.009 0.000 1.198 89 F CA -0.937 57.067 58.000 0.006 0.000 1.130 89 F CB 0.421 39.422 39.000 0.002 0.000 1.300 89 F HN 0.466 nan 8.300 nan 0.000 0.537 90 L N -0.118 121.227 121.223 0.204 0.000 2.948 90 L HA 0.254 4.594 4.340 -0.000 0.000 0.259 90 L C -0.416 176.503 176.870 0.080 0.000 1.136 90 L CA 0.338 55.244 54.840 0.110 0.000 0.959 90 L CB -0.077 42.024 42.059 0.071 0.000 1.370 90 L HN 0.640 nan 8.230 nan 0.000 0.552 91 N N -1.982 116.765 118.700 0.079 0.000 2.396 91 N HA 0.345 5.085 4.740 -0.000 0.000 0.275 91 N C -2.334 173.205 175.510 0.048 0.000 1.218 91 N CA -1.421 51.657 53.050 0.046 0.000 0.812 91 N CB 2.316 40.812 38.487 0.016 0.000 1.592 91 N HN -0.380 nan 8.380 nan 0.000 0.480 92 P HA -0.159 nan 4.420 nan 0.000 0.217 92 P C 0.994 178.298 177.300 0.008 0.000 1.151 92 P CA 1.189 64.307 63.100 0.030 0.000 0.849 92 P CB 0.181 31.889 31.700 0.013 0.000 0.787 93 S N -1.418 114.275 115.700 -0.011 0.000 2.520 93 S HA -0.109 4.361 4.470 -0.000 0.000 0.249 93 S C 0.722 175.278 174.600 -0.073 0.000 0.983 93 S CA 0.628 58.807 58.200 -0.035 0.000 0.958 93 S CB -0.960 62.219 63.200 -0.035 0.000 0.750 93 S HN 0.025 nan 8.310 nan 0.000 0.527 94 L N 1.726 122.898 121.223 -0.085 0.000 2.426 94 L HA 0.354 4.694 4.340 -0.000 0.000 0.255 94 L C 1.109 177.901 176.870 -0.131 0.000 1.080 94 L CA -0.287 54.416 54.840 -0.230 0.000 0.960 94 L CB 0.911 42.730 42.059 -0.400 0.000 1.326 94 L HN 0.165 nan 8.230 nan 0.000 0.441 95 Q N 0.209 119.963 119.800 -0.075 0.000 2.226 95 Q HA 0.044 4.384 4.340 -0.000 0.000 0.199 95 Q C 0.627 176.658 176.000 0.052 0.000 0.945 95 Q CA 0.735 56.557 55.803 0.031 0.000 0.861 95 Q CB 0.834 29.576 28.738 0.005 0.000 0.953 95 Q HN 0.468 nan 8.270 nan 0.000 0.490 96 T N 0.648 115.170 114.554 -0.054 0.000 2.985 96 T HA 0.457 4.807 4.350 -0.000 0.000 0.315 96 T C -1.049 173.573 174.700 -0.130 0.000 1.001 96 T CA -0.539 61.541 62.100 -0.035 0.000 1.016 96 T CB 0.675 69.534 68.868 -0.016 0.000 0.993 96 T HN -0.144 nan 8.240 nan 0.000 0.454 97 V N 4.632 124.438 119.914 -0.180 0.000 2.612 97 V HA 0.638 4.758 4.120 -0.000 0.000 0.301 97 V C 0.456 176.488 176.094 -0.102 0.000 1.046 97 V CA -0.743 61.423 62.300 -0.223 0.000 0.946 97 V CB 1.920 33.503 31.823 -0.400 0.000 1.003 97 V HN 0.936 nan 8.190 nan 0.000 0.459 98 T N 5.455 119.950 114.554 -0.099 0.000 2.934 98 T HA 0.459 4.809 4.350 -0.000 0.000 0.328 98 T C -0.516 174.133 174.700 -0.085 0.000 1.068 98 T CA -0.487 61.570 62.100 -0.072 0.000 1.018 98 T CB 0.562 69.405 68.868 -0.042 0.000 1.009 98 T HN 0.213 nan 8.240 nan 0.000 0.471 99 L N 3.181 124.311 121.223 -0.156 0.000 2.439 99 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 99 L C 0.203 177.055 176.870 -0.030 0.000 1.179 99 L CA -0.302 54.408 54.840 -0.217 0.000 0.828 99 L CB -0.145 41.502 42.059 -0.686 0.000 1.106 99 L HN 0.561 nan 8.230 nan 0.000 0.467 100 L N 3.549 124.846 121.223 0.123 0.000 2.386 100 L HA 0.696 5.036 4.340 -0.000 0.000 0.271 100 L C -0.814 176.263 176.870 0.345 0.000 0.993 100 L CA -0.388 54.581 54.840 0.216 0.000 0.819 100 L CB 2.391 44.518 42.059 0.114 0.000 1.294 100 L HN 0.481 nan 8.230 nan 0.000 0.414 101 L N 4.317 125.701 121.223 0.267 0.000 2.472 101 L HA 0.612 4.952 4.340 -0.000 0.000 0.260 101 L C -1.811 175.066 176.870 0.012 0.000 0.963 101 L CA -0.370 54.529 54.840 0.097 0.000 0.829 101 L CB 1.927 43.877 42.059 -0.182 0.000 1.348 101 L HN 0.643 nan 8.230 nan 0.000 0.408 102 K N 3.859 124.247 120.400 -0.020 0.000 2.610 102 K HA 0.753 5.073 4.320 -0.000 0.000 0.274 102 K C -1.959 174.622 176.600 -0.032 0.000 1.049 102 K CA -0.572 55.699 56.287 -0.027 0.000 0.945 102 K CB 1.435 33.932 32.500 -0.004 0.000 1.313 102 K HN 0.609 nan 8.250 nan 0.000 0.463 103 A N 2.878 125.671 122.820 -0.046 0.000 2.469 103 A HA 0.769 5.089 4.320 -0.000 0.000 0.299 103 A C -1.023 176.541 177.584 -0.033 0.000 1.098 103 A CA -0.662 51.352 52.037 -0.037 0.000 0.737 103 A CB 1.477 20.451 19.000 -0.045 0.000 1.312 103 A HN 0.756 nan 8.150 nan 0.000 0.414 104 E N -0.111 120.074 120.200 -0.025 0.000 2.428 104 E HA 0.645 4.995 4.350 -0.000 0.000 0.259 104 E C 0.420 177.009 176.600 -0.018 0.000 0.930 104 E CA -0.523 55.863 56.400 -0.022 0.000 0.823 104 E CB 1.534 31.222 29.700 -0.019 0.000 1.403 104 E HN 1.738 nan 8.360 nan 0.000 0.415 105 G N 0.844 109.635 108.800 -0.016 0.000 2.601 105 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.261 105 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.261 105 G C -2.587 172.306 174.900 -0.011 0.000 1.289 105 G CA -0.778 44.315 45.100 -0.012 0.000 0.920 105 G HN 0.397 nan 8.290 nan 0.000 0.571 106 P HA 0.415 nan 4.420 nan 0.000 0.271 106 P C -0.140 177.156 177.300 -0.007 0.000 1.380 106 P CA 0.697 63.793 63.100 -0.007 0.000 0.992 106 P CB 0.654 32.350 31.700 -0.007 0.000 1.230 107 K N 1.531 121.929 120.400 -0.004 0.000 2.607 107 K HA 0.314 4.634 4.320 -0.000 0.000 0.287 107 K C -1.276 175.329 176.600 0.009 0.000 0.996 107 K CA -0.667 55.618 56.287 -0.003 0.000 0.876 107 K CB 1.731 34.225 32.500 -0.010 0.000 1.496 107 K HN 0.062 nan 8.250 nan 0.000 0.415 108 E N 2.161 122.370 120.200 0.014 0.000 2.101 108 E HA 0.191 4.541 4.350 -0.000 0.000 0.260 108 E C -0.814 175.816 176.600 0.051 0.000 0.897 108 E CA -0.614 55.817 56.400 0.052 0.000 0.744 108 E CB 1.747 31.456 29.700 0.016 0.000 1.140 108 E HN 0.343 nan 8.360 nan 0.000 0.419 109 V N 4.400 124.338 119.914 0.040 0.000 2.485 109 V HA 0.044 4.164 4.120 -0.000 0.000 0.287 109 V C 0.558 176.647 176.094 -0.008 0.000 1.022 109 V CA 0.192 62.471 62.300 -0.037 0.000 1.067 109 V CB -0.031 31.725 31.823 -0.111 0.000 0.967 109 V HN 0.365 nan 8.190 nan 0.000 0.479 110 K N 3.296 123.675 120.400 -0.036 0.000 2.281 110 K HA 0.646 4.966 4.320 -0.000 0.000 0.242 110 K C 1.001 177.559 176.600 -0.071 0.000 0.971 110 K CA -0.456 55.827 56.287 -0.007 0.000 0.834 110 K CB 2.023 34.536 32.500 0.022 0.000 1.181 110 K HN 0.527 nan 8.250 nan 0.000 0.435 111 A N 1.254 124.068 122.820 -0.010 0.000 2.234 111 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 111 A C 1.736 179.392 177.584 0.121 0.000 1.167 111 A CA 1.489 53.561 52.037 0.059 0.000 0.698 111 A CB -0.537 18.561 19.000 0.164 0.000 0.779 111 A HN 0.724 nan 8.150 nan 0.000 0.475 112 R N -1.055 119.478 120.500 0.056 0.000 2.275 112 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 112 R C 0.225 176.555 176.300 0.051 0.000 0.989 112 R CA 1.220 57.364 56.100 0.073 0.000 1.016 112 R CB -0.431 29.898 30.300 0.049 0.000 0.918 112 R HN 0.205 nan 8.270 nan 0.000 0.473 113 D N 0.233 120.617 120.400 -0.026 0.000 2.349 113 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 113 D C -0.531 175.757 176.300 -0.021 0.000 1.029 113 D CA 0.288 54.258 54.000 -0.051 0.000 0.879 113 D CB 0.037 40.770 40.800 -0.113 0.000 0.906 113 D HN 0.117 nan 8.370 nan 0.000 0.528 114 F N 0.671 120.633 119.950 0.020 0.000 2.471 114 F HA 0.105 4.632 4.527 -0.000 0.000 0.353 114 F C 0.674 176.486 175.800 0.020 0.000 1.113 114 F CA -1.153 56.859 58.000 0.021 0.000 1.262 114 F CB 0.562 39.579 39.000 0.028 0.000 1.146 114 F HN -0.140 nan 8.300 nan 0.000 0.578 115 L N 6.933 128.293 121.223 0.229 0.000 2.477 115 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 115 L C -2.207 174.725 176.870 0.104 0.000 1.157 115 L CA -1.388 53.527 54.840 0.125 0.000 0.889 115 L CB -0.223 41.890 42.059 0.089 0.000 1.158 115 L HN 0.311 nan 8.230 nan 0.000 0.473 116 P HA -0.004 nan 4.420 nan 0.000 0.264 116 P C -1.252 176.065 177.300 0.029 0.000 1.179 116 P CA 0.061 63.195 63.100 0.057 0.000 0.763 116 P CB 0.423 32.152 31.700 0.049 0.000 0.806 117 V N 2.920 122.843 119.914 0.014 0.000 2.334 117 V HA 0.283 4.403 4.120 -0.000 0.000 0.281 117 V C 1.351 177.440 176.094 -0.007 0.000 1.016 117 V CA -0.091 62.200 62.300 -0.014 0.000 0.832 117 V CB 0.551 32.346 31.823 -0.048 0.000 0.999 117 V HN 0.731 nan 8.190 nan 0.000 0.439 118 A N 3.043 125.859 122.820 -0.007 0.000 1.985 118 A HA -0.297 4.023 4.320 -0.000 0.000 0.223 118 A C 1.801 179.385 177.584 0.001 0.000 1.189 118 A CA 2.895 54.932 52.037 -0.001 0.000 0.658 118 A CB -0.402 18.595 19.000 -0.005 0.000 0.820 118 A HN 0.874 nan 8.150 nan 0.000 0.464 119 D N -2.143 118.249 120.400 -0.014 0.000 2.240 119 D HA 0.126 4.766 4.640 -0.000 0.000 0.206 119 D C 0.676 176.989 176.300 0.023 0.000 0.963 119 D CA 0.854 54.850 54.000 -0.007 0.000 0.863 119 D CB 0.251 41.028 40.800 -0.039 0.000 0.973 119 D HN 0.239 nan 8.370 nan 0.000 0.501 120 V N 0.320 120.249 119.914 0.024 0.000 2.612 120 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 120 V C -0.841 175.309 176.094 0.093 0.000 1.046 120 V CA -0.628 61.733 62.300 0.102 0.000 0.946 120 V CB 1.765 33.675 31.823 0.145 0.000 1.003 120 V HN 0.036 nan 8.190 nan 0.000 0.459 121 E N 4.303 124.571 120.200 0.112 0.000 2.212 121 E HA 0.502 4.852 4.350 -0.000 0.000 0.268 121 E C -1.648 175.004 176.600 0.087 0.000 0.902 121 E CA -0.932 55.519 56.400 0.085 0.000 0.779 121 E CB 1.876 31.619 29.700 0.071 0.000 1.172 121 E HN 0.668 nan 8.360 nan 0.000 0.409 122 I N 4.630 125.248 120.570 0.081 0.000 2.306 122 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 122 I C 0.695 176.856 176.117 0.073 0.000 1.036 122 I CA -0.147 61.203 61.300 0.082 0.000 1.221 122 I CB 1.056 39.123 38.000 0.112 0.000 1.385 122 I HN 0.688 nan 8.210 nan 0.000 0.472 123 M N 3.250 122.887 119.600 0.060 0.000 2.595 123 M HA 0.080 4.560 4.480 -0.000 0.000 0.248 123 M C 0.647 176.978 176.300 0.052 0.000 1.119 123 M CA 0.636 55.967 55.300 0.053 0.000 1.079 123 M CB -0.419 32.209 32.600 0.046 0.000 1.472 123 M HN 0.385 nan 8.290 nan 0.000 0.501 124 N N 0.163 118.900 118.700 0.061 0.000 2.801 124 N HA 0.219 4.959 4.740 -0.000 0.000 0.235 124 N C -2.331 173.226 175.510 0.078 0.000 1.069 124 N CA -1.726 51.362 53.050 0.062 0.000 0.946 124 N CB 0.880 39.405 38.487 0.065 0.000 1.212 124 N HN -0.002 nan 8.380 nan 0.000 0.509 125 P HA 0.147 nan 4.420 nan 0.000 0.213 125 P C 0.176 177.510 177.300 0.056 0.000 1.156 125 P CA 0.652 63.792 63.100 0.066 0.000 0.884 125 P CB 0.564 32.296 31.700 0.052 0.000 0.774 126 D N -0.648 119.779 120.400 0.045 0.000 2.371 126 D HA 0.005 4.645 4.640 -0.000 0.000 0.234 126 D C 0.351 176.686 176.300 0.057 0.000 1.049 126 D CA -0.041 53.984 54.000 0.042 0.000 0.907 126 D CB -0.583 40.233 40.800 0.027 0.000 0.891 126 D HN -0.020 nan 8.370 nan 0.000 0.531 127 L N 1.412 122.672 121.223 0.063 0.000 2.559 127 L HA 0.055 4.395 4.340 -0.000 0.000 0.274 127 L C -0.270 176.658 176.870 0.098 0.000 1.205 127 L CA -0.056 54.827 54.840 0.072 0.000 0.907 127 L CB 0.169 42.267 42.059 0.064 0.000 1.153 127 L HN 0.022 nan 8.230 nan 0.000 0.490 128 H N 5.672 124.741 119.070 -0.003 0.000 2.819 128 H HA 0.248 4.804 4.556 -0.000 0.000 0.303 128 H C 0.606 175.925 175.328 -0.015 0.000 1.058 128 H CA -0.297 55.743 56.048 -0.014 0.000 1.471 128 H CB 0.626 30.381 29.762 -0.012 0.000 1.480 128 H HN 0.643 nan 8.280 nan 0.000 0.517 129 I N 3.227 123.600 120.570 -0.329 0.000 2.810 129 I HA 0.322 4.492 4.170 -0.000 0.000 0.262 129 I C 0.890 176.717 176.117 -0.483 0.000 1.131 129 I CA 0.869 61.968 61.300 -0.335 0.000 1.453 129 I CB -0.993 36.882 38.000 -0.209 0.000 1.161 129 I HN 0.622 nan 8.210 nan 0.000 0.444 130 A N 0.555 123.042 122.820 -0.555 0.000 2.544 130 A HA 0.597 4.917 4.320 -0.000 0.000 0.291 130 A C -0.659 176.943 177.584 0.029 0.000 1.055 130 A CA -0.278 51.572 52.037 -0.312 0.000 0.651 130 A CB 0.766 19.673 19.000 -0.154 0.000 1.296 130 A HN 0.139 nan 8.150 nan 0.000 0.431 131 T N -0.811 113.801 114.554 0.097 0.000 2.861 131 T HA 0.702 5.052 4.350 -0.000 0.000 0.287 131 T C -1.165 173.561 174.700 0.044 0.000 1.003 131 T CA -0.557 61.622 62.100 0.132 0.000 0.977 131 T CB 1.118 70.072 68.868 0.143 0.000 0.996 131 T HN 0.621 nan 8.240 nan 0.000 0.448 132 L N 2.494 123.732 121.223 0.026 0.000 2.356 132 L HA 0.510 4.850 4.340 -0.000 0.000 0.277 132 L C 1.137 178.009 176.870 0.002 0.000 0.996 132 L CA -0.440 54.403 54.840 0.005 0.000 0.822 132 L CB 1.490 43.544 42.059 -0.008 0.000 1.256 132 L HN 0.913 nan 8.230 nan 0.000 0.413 133 E N 1.531 121.731 120.200 -0.000 0.000 1.987 133 E HA 0.014 4.364 4.350 -0.000 0.000 0.198 133 E C -0.247 176.350 176.600 -0.005 0.000 0.968 133 E CA 0.915 57.314 56.400 -0.002 0.000 0.867 133 E CB 0.478 30.177 29.700 -0.002 0.000 0.819 133 E HN 0.510 nan 8.360 nan 0.000 0.516 134 E N -1.981 118.215 120.200 -0.007 0.000 2.367 134 E HA 0.284 4.634 4.350 -0.000 0.000 0.273 134 E C -0.402 176.192 176.600 -0.010 0.000 0.903 134 E CA -0.013 56.382 56.400 -0.008 0.000 0.764 134 E CB 1.700 31.396 29.700 -0.007 0.000 1.252 134 E HN 0.568 nan 8.360 nan 0.000 0.446 135 G N 1.378 110.171 108.800 -0.011 0.000 2.337 135 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.290 135 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.290 135 G C 0.637 175.527 174.900 -0.017 0.000 1.003 135 G CA 0.604 45.696 45.100 -0.013 0.000 0.825 135 G HN 0.550 nan 8.290 nan 0.000 0.509 136 G N -0.028 108.762 108.800 -0.017 0.000 2.741 136 G HA2 0.456 4.416 3.960 -0.000 0.000 0.301 136 G HA3 0.456 4.416 3.960 -0.000 0.000 0.301 136 G C 0.480 175.363 174.900 -0.028 0.000 0.834 136 G CA -0.693 44.394 45.100 -0.022 0.000 1.683 136 G HN 0.551 nan 8.290 nan 0.000 0.506 137 R N 1.750 122.231 120.500 -0.031 0.000 2.325 137 R HA 0.196 4.536 4.340 -0.000 0.000 0.323 137 R C -0.724 175.547 176.300 -0.047 0.000 1.177 137 R CA -0.545 55.534 56.100 -0.036 0.000 1.018 137 R CB 0.739 31.018 30.300 -0.035 0.000 1.070 137 R HN 0.348 nan 8.270 nan 0.000 0.495 138 L N 3.521 124.715 121.223 -0.048 0.000 2.342 138 L HA 0.459 4.799 4.340 -0.000 0.000 0.276 138 L C -1.255 175.582 176.870 -0.055 0.000 0.997 138 L CA -0.484 54.321 54.840 -0.059 0.000 0.838 138 L CB 1.264 43.285 42.059 -0.063 0.000 1.224 138 L HN 0.388 nan 8.230 nan 0.000 0.416 139 N N 5.739 124.405 118.700 -0.058 0.000 2.310 139 N HA 0.840 5.580 4.740 -0.000 0.000 0.292 139 N C -1.386 174.102 175.510 -0.037 0.000 1.049 139 N CA -0.349 52.679 53.050 -0.036 0.000 0.849 139 N CB 1.866 40.337 38.487 -0.026 0.000 1.532 139 N HN 0.720 nan 8.380 nan 0.000 0.479 140 M N -0.187 119.422 119.600 0.014 0.000 2.643 140 M HA 0.561 5.041 4.480 -0.000 0.000 0.276 140 M C -1.635 174.750 176.300 0.142 0.000 1.200 140 M CA -0.828 54.503 55.300 0.053 0.000 0.863 140 M CB 1.968 34.583 32.600 0.025 0.000 1.711 140 M HN 0.046 nan 8.290 nan 0.000 0.492 141 E N 1.422 121.725 120.200 0.172 0.000 2.176 141 E HA 0.590 4.940 4.350 -0.000 0.000 0.267 141 E C -1.020 175.666 176.600 0.144 0.000 0.893 141 E CA -0.863 55.635 56.400 0.163 0.000 0.761 141 E CB 2.169 31.954 29.700 0.142 0.000 1.133 141 E HN 0.640 nan 8.360 nan 0.000 0.409 142 V N 0.979 120.959 119.914 0.111 0.000 2.357 142 V HA 0.599 4.719 4.120 -0.000 0.000 0.284 142 V C -0.057 176.028 176.094 -0.014 0.000 1.018 142 V CA -1.166 61.169 62.300 0.058 0.000 0.841 142 V CB 1.213 33.073 31.823 0.062 0.000 0.991 142 V HN 0.514 nan 8.190 nan 0.000 0.437 143 R N 4.252 124.752 120.500 -0.001 0.000 2.389 143 R HA 0.635 4.975 4.340 -0.000 0.000 0.295 143 R C -0.917 175.385 176.300 0.004 0.000 1.075 143 R CA 0.086 56.178 56.100 -0.013 0.000 1.005 143 R CB 0.976 31.260 30.300 -0.026 0.000 0.987 143 R HN 0.725 nan 8.270 nan 0.000 0.452 144 V N 4.299 124.242 119.914 0.048 0.000 2.735 144 V HA 0.482 4.602 4.120 -0.000 0.000 0.310 144 V C -0.731 175.529 176.094 0.276 0.000 1.061 144 V CA -0.753 61.635 62.300 0.147 0.000 0.913 144 V CB 2.265 34.215 31.823 0.212 0.000 1.005 144 V HN 0.896 nan 8.190 nan 0.000 0.428 145 D N 1.009 121.602 120.400 0.321 0.000 2.559 145 D HA 0.581 5.221 4.640 -0.000 0.000 0.250 145 D C -0.708 175.804 176.300 0.353 0.000 1.135 145 D CA -0.820 53.401 54.000 0.368 0.000 0.955 145 D CB 1.816 42.781 40.800 0.275 0.000 1.442 145 D HN 0.554 nan 8.370 nan 0.000 0.471 146 R N 0.593 121.197 120.500 0.173 0.000 2.246 146 R HA 0.718 5.058 4.340 -0.000 0.000 0.332 146 R C -0.512 175.489 176.300 -0.497 0.000 0.974 146 R CA -0.346 55.691 56.100 -0.105 0.000 0.837 146 R CB 0.534 30.862 30.300 0.047 0.000 1.145 146 R HN 0.552 nan 8.270 nan 0.000 0.467 147 G N 1.643 109.639 108.800 -1.340 0.000 3.021 147 G HA2 0.595 4.554 3.960 -0.000 0.000 0.290 147 G HA3 0.595 4.554 3.960 -0.000 0.000 0.290 147 G C -1.570 172.677 174.900 -1.088 0.000 1.291 147 G CA -0.490 43.630 45.100 -1.632 0.000 0.834 147 G HN 0.384 nan 8.290 nan 0.000 0.564 148 V N -0.235 119.321 119.914 -0.597 0.000 2.851 148 V HA 0.784 4.904 4.120 -0.000 0.000 0.307 148 V C 0.817 177.005 176.094 0.156 0.000 1.129 148 V CA 0.535 62.778 62.300 -0.096 0.000 0.932 148 V CB 0.862 32.641 31.823 -0.072 0.000 1.024 148 V HN 2.341 nan 8.190 nan 0.000 0.426 149 G N 2.917 111.854 108.800 0.229 0.000 2.645 149 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.239 149 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.239 149 G C -0.959 174.143 174.900 0.337 0.000 1.331 149 G CA 0.555 45.804 45.100 0.248 0.000 0.890 149 G HN 1.597 nan 8.290 nan 0.000 0.572 150 Y N -0.280 120.102 120.300 0.137 0.000 2.360 150 Y HA 0.616 5.166 4.550 0.000 0.000 0.337 150 Y C 0.054 176.005 175.900 0.084 0.000 1.039 150 Y CA -0.625 57.527 58.100 0.086 0.000 1.109 150 Y CB 1.880 40.364 38.460 0.040 0.000 1.201 150 Y HN 0.696 nan 8.280 nan 0.000 0.458 151 V N 7.123 126.721 119.914 -0.526 0.000 2.569 151 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 151 V C -2.643 173.029 176.094 -0.703 0.000 1.044 151 V CA -2.096 59.981 62.300 -0.371 0.000 0.874 151 V CB 1.656 33.443 31.823 -0.060 0.000 1.002 151 V HN 0.709 nan 8.190 nan 0.000 0.424 152 P HA 0.249 nan 4.420 nan 0.000 0.276 152 P C 0.793 177.816 177.300 -0.462 0.000 1.235 152 P CA -0.101 62.803 63.100 -0.326 0.000 0.772 152 P CB 1.278 32.956 31.700 -0.036 0.000 0.871 153 A N 3.528 126.149 122.820 -0.332 0.000 2.093 153 A HA -0.250 4.070 4.320 -0.000 0.000 0.222 153 A C 1.720 179.191 177.584 -0.188 0.000 1.162 153 A CA 1.799 53.691 52.037 -0.242 0.000 0.655 153 A CB -0.943 18.065 19.000 0.014 0.000 0.805 153 A HN 0.571 nan 8.150 nan 0.000 0.461 154 E N -0.996 119.120 120.200 -0.141 0.000 2.371 154 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 154 E C 1.947 178.501 176.600 -0.077 0.000 1.012 154 E CA 0.939 57.304 56.400 -0.058 0.000 0.860 154 E CB 0.031 29.723 29.700 -0.014 0.000 0.811 154 E HN 0.691 nan 8.360 nan 0.000 0.502 155 K N -0.036 120.259 120.400 -0.175 0.000 2.098 155 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 155 K C 1.997 178.571 176.600 -0.044 0.000 1.051 155 K CA 1.103 57.325 56.287 -0.110 0.000 0.957 155 K CB 0.100 32.535 32.500 -0.108 0.000 0.738 155 K HN 0.400 nan 8.250 nan 0.000 0.447 156 H N -2.200 116.877 119.070 0.012 0.000 2.418 156 H HA 0.189 4.745 4.556 -0.000 0.000 0.300 156 H C 0.707 176.042 175.328 0.012 0.000 1.041 156 H CA 0.374 56.432 56.048 0.016 0.000 1.364 156 H CB -0.090 29.687 29.762 0.025 0.000 1.439 156 H HN 0.234 nan 8.280 nan 0.000 0.540 157 G N 3.396 112.448 108.800 0.421 0.000 2.363 157 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.286 157 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.286 157 G C -0.186 174.786 174.900 0.121 0.000 0.975 157 G CA 0.228 45.459 45.100 0.220 0.000 1.309 157 G HN 0.341 nan 8.290 nan 0.000 0.491 158 I N 1.117 121.724 120.570 0.060 0.000 2.556 158 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 158 I C 0.607 176.708 176.117 -0.027 0.000 1.114 158 I CA 0.123 61.394 61.300 -0.048 0.000 1.418 158 I CB 1.173 39.077 38.000 -0.159 0.000 1.394 158 I HN 0.164 nan 8.210 nan 0.000 0.552 159 K N 5.560 125.938 120.400 -0.037 0.000 2.762 159 K HA 0.199 4.519 4.320 -0.000 0.000 0.180 159 K C 0.096 176.649 176.600 -0.079 0.000 1.067 159 K CA -0.439 55.818 56.287 -0.050 0.000 0.973 159 K CB 0.979 33.459 32.500 -0.033 0.000 1.290 159 K HN 0.384 nan 8.250 nan 0.000 0.604 160 D N 1.245 121.583 120.400 -0.103 0.000 2.077 160 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 160 D C 0.714 176.907 176.300 -0.179 0.000 0.989 160 D CA 1.385 55.310 54.000 -0.126 0.000 0.831 160 D CB 0.407 41.129 40.800 -0.131 0.000 0.979 160 D HN 0.246 nan 8.370 nan 0.000 0.449 161 R N 0.200 120.527 120.500 -0.288 0.000 2.711 161 R HA 0.303 4.643 4.340 -0.000 0.000 0.284 161 R C 1.603 177.744 176.300 -0.264 0.000 0.968 161 R CA -0.419 55.455 56.100 -0.376 0.000 0.924 161 R CB 1.433 31.242 30.300 -0.819 0.000 1.162 161 R HN -0.007 nan 8.270 nan 0.000 0.465 162 I N -0.342 120.130 120.570 -0.163 0.000 2.502 162 I HA -0.206 3.964 4.170 -0.000 0.000 0.258 162 I C 0.308 176.409 176.117 -0.026 0.000 1.172 162 I CA 1.619 62.876 61.300 -0.072 0.000 1.430 162 I CB -0.225 37.754 38.000 -0.034 0.000 1.086 162 I HN 0.612 nan 8.210 nan 0.000 0.440 163 N N 0.820 119.515 118.700 -0.008 0.000 2.275 163 N HA 0.451 5.191 4.740 -0.000 0.000 0.236 163 N C -0.033 175.649 175.510 0.287 0.000 1.154 163 N CA -0.190 52.961 53.050 0.168 0.000 0.866 163 N CB 0.736 39.406 38.487 0.305 0.000 1.093 163 N HN 0.427 nan 8.380 nan 0.000 0.515 164 A N 0.814 123.689 122.820 0.091 0.000 2.293 164 A HA 0.608 4.928 4.320 -0.000 0.000 0.302 164 A C -0.386 177.249 177.584 0.086 0.000 1.119 164 A CA -0.440 51.703 52.037 0.177 0.000 0.823 164 A CB 0.257 19.241 19.000 -0.026 0.000 1.097 164 A HN 0.235 nan 8.150 nan 0.000 0.491 165 I N -0.561 120.062 120.570 0.089 0.000 2.362 165 I HA 0.551 4.721 4.170 -0.000 0.000 0.289 165 I C -2.878 173.271 176.117 0.053 0.000 0.994 165 I CA -3.195 58.133 61.300 0.045 0.000 1.158 165 I CB 1.000 39.010 38.000 0.016 0.000 1.315 165 I HN 0.149 nan 8.210 nan 0.000 0.451 166 P HA 0.250 nan 4.420 nan 0.000 0.268 166 P C -0.546 176.822 177.300 0.114 0.000 1.204 166 P CA -0.073 63.086 63.100 0.099 0.000 0.768 166 P CB 0.832 32.624 31.700 0.153 0.000 0.842 167 V N 2.505 122.492 119.914 0.122 0.000 2.975 167 V HA 0.325 4.445 4.120 -0.000 0.000 0.318 167 V C 0.102 176.249 176.094 0.087 0.000 1.077 167 V CA -0.745 61.603 62.300 0.080 0.000 1.000 167 V CB 1.564 33.405 31.823 0.031 0.000 1.066 167 V HN 0.421 nan 8.190 nan 0.000 0.452 168 D N 1.733 122.124 120.400 -0.014 0.000 2.302 168 D HA 0.478 5.118 4.640 -0.000 0.000 0.248 168 D C 0.041 176.206 176.300 -0.225 0.000 1.094 168 D CA 0.041 53.953 54.000 -0.146 0.000 0.897 168 D CB 1.680 42.409 40.800 -0.119 0.000 1.200 168 D HN 0.758 nan 8.370 nan 0.000 0.429 169 A N 1.430 124.018 122.820 -0.386 0.000 2.309 169 A HA 0.444 4.764 4.320 -0.000 0.000 0.290 169 A C 0.160 177.418 177.584 -0.543 0.000 1.206 169 A CA -0.695 51.017 52.037 -0.542 0.000 0.850 169 A CB 0.303 19.020 19.000 -0.473 0.000 1.118 169 A HN 0.404 nan 8.150 nan 0.000 0.523 170 V N 0.570 120.175 119.914 -0.514 0.000 2.260 170 V HA 0.421 4.541 4.120 -0.000 0.000 0.263 170 V C -0.090 175.875 176.094 -0.215 0.000 1.036 170 V CA -0.237 61.934 62.300 -0.214 0.000 0.874 170 V CB -0.885 30.887 31.823 -0.086 0.000 1.116 170 V HN 0.684 nan 8.190 nan 0.000 0.454 171 F N 0.965 120.934 119.950 0.030 0.000 2.335 171 F HA 0.183 4.710 4.527 -0.000 0.000 0.296 171 F C 2.021 177.833 175.800 0.019 0.000 1.091 171 F CA 0.889 58.895 58.000 0.010 0.000 1.399 171 F CB -0.062 38.942 39.000 0.007 0.000 1.067 171 F HN 0.497 nan 8.300 nan 0.000 0.520 172 S N 2.175 118.002 115.700 0.212 0.000 2.670 172 S HA -0.016 4.454 4.470 -0.000 0.000 0.308 172 S C -1.811 172.858 174.600 0.114 0.000 1.232 172 S CA -0.923 57.364 58.200 0.145 0.000 1.126 172 S CB 0.228 63.504 63.200 0.127 0.000 0.897 172 S HN -0.081 nan 8.310 nan 0.000 0.508 173 P HA 0.134 nan 4.420 nan 0.000 0.253 173 P C -0.863 176.494 177.300 0.094 0.000 1.281 173 P CA 0.186 63.336 63.100 0.082 0.000 0.792 173 P CB 0.220 31.960 31.700 0.066 0.000 1.193 174 V N -0.432 119.545 119.914 0.105 0.000 2.715 174 V HA 0.391 4.511 4.120 -0.000 0.000 0.310 174 V C 1.254 177.424 176.094 0.127 0.000 1.054 174 V CA -0.686 61.692 62.300 0.129 0.000 0.928 174 V CB 2.954 34.855 31.823 0.129 0.000 1.007 174 V HN -0.136 nan 8.190 nan 0.000 0.437 175 R N 1.542 122.136 120.500 0.156 0.000 2.140 175 R HA 0.324 4.664 4.340 -0.000 0.000 0.200 175 R C 0.029 176.432 176.300 0.171 0.000 1.069 175 R CA 0.491 56.666 56.100 0.125 0.000 1.088 175 R CB 0.639 30.980 30.300 0.068 0.000 1.012 175 R HN 0.788 nan 8.270 nan 0.000 0.500 176 R N 0.161 120.841 120.500 0.301 0.000 2.584 176 R HA 0.472 4.812 4.340 -0.000 0.000 0.276 176 R C -1.230 175.240 176.300 0.283 0.000 1.046 176 R CA -0.702 55.610 56.100 0.352 0.000 0.906 176 R CB 2.322 32.926 30.300 0.506 0.000 1.215 176 R HN -0.203 nan 8.270 nan 0.000 0.449 177 V N 1.170 121.169 119.914 0.142 0.000 2.628 177 V HA 0.887 5.007 4.120 -0.000 0.000 0.306 177 V C -0.516 175.579 176.094 0.001 0.000 1.045 177 V CA -0.651 61.675 62.300 0.044 0.000 0.905 177 V CB 1.778 33.657 31.823 0.093 0.000 0.997 177 V HN 0.999 nan 8.190 nan 0.000 0.436 178 A N 4.315 127.087 122.820 -0.080 0.000 2.517 178 A HA 0.916 5.236 4.320 -0.000 0.000 0.297 178 A C -1.245 176.284 177.584 -0.091 0.000 1.050 178 A CA -0.493 51.452 52.037 -0.154 0.000 0.694 178 A CB 1.508 20.397 19.000 -0.186 0.000 1.277 178 A HN 1.099 nan 8.150 nan 0.000 0.400 179 F N 0.021 119.975 119.950 0.007 0.000 2.532 179 F HA 0.848 5.375 4.527 -0.000 0.000 0.321 179 F C -0.323 175.492 175.800 0.026 0.000 1.089 179 F CA -0.828 57.184 58.000 0.021 0.000 0.926 179 F CB 1.729 40.745 39.000 0.028 0.000 1.168 179 F HN 0.507 nan 8.300 nan 0.000 0.459 180 Q N 2.217 122.133 119.800 0.194 0.000 2.372 180 Q HA 0.587 4.927 4.340 -0.000 0.000 0.273 180 Q C -1.697 174.419 176.000 0.192 0.000 1.078 180 Q CA -0.961 54.921 55.803 0.132 0.000 0.806 180 Q CB 3.246 32.009 28.738 0.041 0.000 1.332 180 Q HN 0.767 nan 8.270 nan 0.000 0.435 181 V N 3.229 123.249 119.914 0.176 0.000 2.313 181 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 181 V C -0.312 175.834 176.094 0.088 0.000 1.017 181 V CA -0.578 61.804 62.300 0.137 0.000 0.823 181 V CB 1.141 33.047 31.823 0.140 0.000 1.010 181 V HN 0.716 nan 8.190 nan 0.000 0.443 182 E N 3.181 123.424 120.200 0.071 0.000 2.303 182 E HA 0.497 4.847 4.350 -0.000 0.000 0.254 182 E C -0.555 176.070 176.600 0.042 0.000 0.979 182 E CA -1.065 55.366 56.400 0.050 0.000 0.843 182 E CB 0.747 30.473 29.700 0.043 0.000 1.245 182 E HN 0.638 nan 8.360 nan 0.000 0.413 183 D N 0.149 120.568 120.400 0.032 0.000 2.390 183 D HA -0.048 4.592 4.640 -0.000 0.000 0.236 183 D C 0.081 176.396 176.300 0.026 0.000 1.189 183 D CA -0.103 53.911 54.000 0.025 0.000 0.887 183 D CB 0.651 41.462 40.800 0.019 0.000 1.198 183 D HN 0.418 nan 8.370 nan 0.000 0.444 184 T N -0.801 113.766 114.554 0.021 0.000 2.903 184 T HA 0.079 4.429 4.350 -0.000 0.000 0.314 184 T C 0.916 175.628 174.700 0.020 0.000 1.078 184 T CA 0.063 62.176 62.100 0.021 0.000 1.114 184 T CB 0.912 69.790 68.868 0.015 0.000 0.987 184 T HN 0.648 nan 8.240 nan 0.000 0.548 185 R N 3.019 123.533 120.500 0.023 0.000 2.194 185 R HA 0.513 4.853 4.340 -0.000 0.000 0.194 185 R C 0.235 176.545 176.300 0.018 0.000 0.985 185 R CA 0.266 56.378 56.100 0.020 0.000 1.104 185 R CB -0.209 30.104 30.300 0.022 0.000 1.092 185 R HN 0.605 nan 8.270 nan 0.000 0.555 186 L N -0.435 120.800 121.223 0.020 0.000 2.327 186 L HA 0.771 5.111 4.340 -0.000 0.000 0.258 186 L C -1.049 175.832 176.870 0.018 0.000 1.024 186 L CA 0.047 54.898 54.840 0.018 0.000 0.825 186 L CB 2.270 44.342 42.059 0.020 0.000 1.386 186 L HN 0.506 nan 8.230 nan 0.000 0.417 187 G N 1.544 110.353 108.800 0.015 0.000 2.355 187 G HA2 0.008 3.968 3.960 -0.000 0.000 0.619 187 G HA3 0.008 3.968 3.960 -0.000 0.000 0.619 187 G C -0.620 174.285 174.900 0.009 0.000 1.337 187 G CA 0.055 45.163 45.100 0.013 0.000 0.993 187 G HN 0.804 nan 8.290 nan 0.000 0.599 188 Q N -0.507 119.298 119.800 0.007 0.000 2.392 188 Q HA 0.257 4.597 4.340 -0.000 0.000 0.203 188 Q C 0.906 176.907 176.000 0.002 0.000 0.917 188 Q CA 0.518 56.324 55.803 0.005 0.000 0.939 188 Q CB 0.590 29.330 28.738 0.004 0.000 1.063 188 Q HN 0.505 nan 8.270 nan 0.000 0.516 189 R N -0.362 120.139 120.500 0.001 0.000 2.807 189 R HA 0.460 4.800 4.340 -0.000 0.000 0.276 189 R C 0.424 176.722 176.300 -0.003 0.000 0.979 189 R CA -0.133 55.965 56.100 -0.003 0.000 0.928 189 R CB 1.067 31.362 30.300 -0.009 0.000 1.191 189 R HN -0.105 nan 8.270 nan 0.000 0.471 190 T N 0.758 115.310 114.554 -0.004 0.000 2.851 190 T HA -0.078 4.272 4.350 -0.000 0.000 0.262 190 T C -0.046 174.651 174.700 -0.005 0.000 1.043 190 T CA 1.417 63.516 62.100 -0.002 0.000 1.140 190 T CB -0.244 68.623 68.868 -0.002 0.000 0.872 190 T HN 0.706 nan 8.240 nan 0.000 0.446 191 D N 2.248 122.641 120.400 -0.012 0.000 2.489 191 D HA 0.152 4.792 4.640 -0.000 0.000 0.237 191 D C -0.306 175.978 176.300 -0.026 0.000 1.212 191 D CA 0.226 54.214 54.000 -0.020 0.000 1.058 191 D CB -0.070 40.713 40.800 -0.029 0.000 1.098 191 D HN 0.320 nan 8.370 nan 0.000 0.509 192 L N 1.073 122.288 121.223 -0.013 0.000 2.415 192 L HA 0.332 4.672 4.340 -0.000 0.000 0.256 192 L C -0.812 176.062 176.870 0.007 0.000 1.010 192 L CA -1.114 53.720 54.840 -0.010 0.000 0.826 192 L CB 2.411 44.473 42.059 0.004 0.000 1.405 192 L HN 0.056 nan 8.230 nan 0.000 0.410 193 D N 0.973 121.384 120.400 0.019 0.000 2.168 193 D HA 0.350 4.990 4.640 -0.000 0.000 0.246 193 D C -0.570 175.768 176.300 0.064 0.000 1.050 193 D CA -0.188 53.838 54.000 0.044 0.000 0.857 193 D CB 1.675 42.509 40.800 0.058 0.000 1.169 193 D HN 0.185 nan 8.370 nan 0.000 0.453 194 K N 2.697 123.137 120.400 0.068 0.000 2.679 194 K HA 0.273 4.593 4.320 -0.000 0.000 0.188 194 K C -1.241 175.413 176.600 0.090 0.000 1.055 194 K CA -0.736 55.595 56.287 0.073 0.000 1.006 194 K CB 0.321 32.856 32.500 0.058 0.000 1.317 194 K HN 0.273 nan 8.250 nan 0.000 0.584 195 L N 3.226 124.511 121.223 0.104 0.000 2.410 195 L HA 0.353 4.693 4.340 -0.000 0.000 0.273 195 L C -0.769 176.184 176.870 0.137 0.000 1.144 195 L CA 0.916 55.830 54.840 0.124 0.000 0.863 195 L CB 0.861 42.984 42.059 0.107 0.000 1.140 195 L HN 0.600 nan 8.230 nan 0.000 0.463 196 T N 4.677 119.319 114.554 0.146 0.000 2.937 196 T HA 0.565 4.915 4.350 -0.000 0.000 0.297 196 T C -0.599 174.194 174.700 0.156 0.000 0.991 196 T CA -0.735 61.449 62.100 0.140 0.000 0.990 196 T CB 0.780 69.697 68.868 0.080 0.000 0.991 196 T HN 0.797 nan 8.240 nan 0.000 0.440 197 L N 1.781 123.128 121.223 0.207 0.000 2.341 197 L HA 0.839 5.179 4.340 -0.000 0.000 0.278 197 L C -0.190 176.777 176.870 0.162 0.000 1.005 197 L CA -1.336 53.622 54.840 0.197 0.000 0.818 197 L CB 1.770 43.968 42.059 0.233 0.000 1.259 197 L HN 0.825 nan 8.230 nan 0.000 0.418 198 R N 3.880 124.381 120.500 0.003 0.000 2.294 198 R HA 0.714 5.054 4.340 -0.000 0.000 0.319 198 R C -1.189 174.977 176.300 -0.223 0.000 0.984 198 R CA -0.741 55.289 56.100 -0.116 0.000 0.861 198 R CB 1.441 31.653 30.300 -0.148 0.000 1.104 198 R HN 0.553 nan 8.270 nan 0.000 0.451 199 I N 2.306 122.829 120.570 -0.078 0.000 2.562 199 I HA 0.441 4.611 4.170 -0.000 0.000 0.301 199 I C -0.438 175.638 176.117 -0.068 0.000 1.003 199 I CA -1.328 59.948 61.300 -0.039 0.000 1.127 199 I CB 1.464 39.604 38.000 0.232 0.000 1.304 199 I HN 0.657 nan 8.210 nan 0.000 0.446 200 W N 3.993 125.369 121.300 0.127 0.000 2.619 200 W HA 0.482 5.142 4.660 0.000 0.000 0.327 200 W C -0.116 176.436 176.519 0.055 0.000 1.027 200 W CA -0.635 56.733 57.345 0.038 0.000 1.233 200 W CB 1.971 31.380 29.460 -0.085 0.000 1.370 200 W HN 0.494 nan 8.180 nan 0.000 0.453 201 T N -1.657 113.070 114.554 0.288 0.000 2.887 201 T HA 0.252 4.602 4.350 -0.000 0.000 0.288 201 T C 0.699 175.475 174.700 0.126 0.000 1.021 201 T CA -0.584 61.624 62.100 0.180 0.000 1.000 201 T CB 2.230 71.192 68.868 0.158 0.000 1.034 201 T HN 0.304 nan 8.240 nan 0.000 0.467 202 D N 0.865 121.318 120.400 0.089 0.000 2.218 202 D HA 0.192 4.832 4.640 -0.000 0.000 0.204 202 D C 1.648 177.981 176.300 0.054 0.000 0.976 202 D CA 1.447 55.481 54.000 0.056 0.000 0.853 202 D CB -0.344 40.481 40.800 0.042 0.000 0.939 202 D HN 1.111 nan 8.370 nan 0.000 0.481 203 G N -1.241 107.598 108.800 0.064 0.000 3.134 203 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.195 203 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.195 203 G C 1.328 176.257 174.900 0.048 0.000 1.054 203 G CA 0.377 45.512 45.100 0.060 0.000 0.828 203 G HN 0.205 nan 8.290 nan 0.000 0.462 204 S N -0.241 115.477 115.700 0.030 0.000 2.390 204 S HA -0.049 4.421 4.470 -0.000 0.000 0.234 204 S C 1.490 176.103 174.600 0.021 0.000 1.063 204 S CA 2.664 60.867 58.200 0.004 0.000 1.108 204 S CB -0.457 62.728 63.200 -0.024 0.000 0.975 204 S HN 1.729 nan 8.310 nan 0.000 0.442 205 V N -3.320 116.618 119.914 0.040 0.000 3.182 205 V HA 0.793 4.913 4.120 -0.000 0.000 0.311 205 V C -0.009 176.132 176.094 0.079 0.000 1.221 205 V CA -0.743 61.588 62.300 0.052 0.000 1.060 205 V CB 1.376 33.226 31.823 0.044 0.000 1.164 205 V HN 0.071 nan 8.190 nan 0.000 0.466 206 T N -0.194 114.415 114.554 0.092 0.000 2.945 206 T HA 0.564 4.914 4.350 -0.000 0.000 0.286 206 T C -2.008 172.794 174.700 0.170 0.000 1.025 206 T CA -1.516 60.659 62.100 0.124 0.000 1.039 206 T CB 1.681 70.620 68.868 0.118 0.000 1.068 206 T HN 0.694 nan 8.240 nan 0.000 0.497 207 P HA -0.104 nan 4.420 nan 0.000 0.215 207 P C 1.637 179.205 177.300 0.447 0.000 1.163 207 P CA 0.928 64.236 63.100 0.346 0.000 0.894 207 P CB 0.040 31.927 31.700 0.312 0.000 0.791 208 L N -0.293 121.212 121.223 0.470 0.000 1.989 208 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 208 L C 2.294 179.231 176.870 0.112 0.000 1.071 208 L CA 1.896 56.942 54.840 0.343 0.000 0.749 208 L CB -0.823 41.434 42.059 0.330 0.000 0.890 208 L HN -0.057 nan 8.230 nan 0.000 0.431 209 E N -0.225 120.040 120.200 0.108 0.000 2.086 209 E HA -0.327 4.023 4.350 -0.000 0.000 0.200 209 E C 2.113 178.726 176.600 0.021 0.000 1.012 209 E CA 1.349 57.781 56.400 0.053 0.000 0.812 209 E CB -0.398 29.336 29.700 0.057 0.000 0.743 209 E HN 0.705 nan 8.360 nan 0.000 0.453 210 A N 1.714 124.559 122.820 0.041 0.000 1.842 210 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 210 A C 2.190 179.746 177.584 -0.046 0.000 1.206 210 A CA 1.562 53.608 52.037 0.016 0.000 0.630 210 A CB -0.979 18.055 19.000 0.056 0.000 0.839 210 A HN 0.268 nan 8.150 nan 0.000 0.447 211 L N 0.954 122.118 121.223 -0.100 0.000 2.030 211 L HA -0.325 4.015 4.340 -0.000 0.000 0.222 211 L C 1.867 178.613 176.870 -0.207 0.000 1.082 211 L CA 2.701 57.394 54.840 -0.246 0.000 0.785 211 L CB -1.776 39.922 42.059 -0.602 0.000 0.895 211 L HN 0.612 nan 8.230 nan 0.000 0.439 212 N N -1.305 117.298 118.700 -0.162 0.000 2.025 212 N HA -0.256 4.484 4.740 -0.000 0.000 0.194 212 N C 1.715 177.160 175.510 -0.108 0.000 1.044 212 N CA 1.582 54.554 53.050 -0.129 0.000 0.851 212 N CB -0.220 38.224 38.487 -0.072 0.000 1.036 212 N HN 0.550 nan 8.380 nan 0.000 0.422 213 Q N 0.551 120.305 119.800 -0.077 0.000 2.062 213 Q HA -0.233 4.107 4.340 -0.000 0.000 0.209 213 Q C 2.311 178.257 176.000 -0.091 0.000 0.996 213 Q CA 1.786 57.547 55.803 -0.070 0.000 0.859 213 Q CB -0.254 28.456 28.738 -0.046 0.000 0.920 213 Q HN 0.439 nan 8.270 nan 0.000 0.415 214 A N 0.328 123.092 122.820 -0.093 0.000 1.865 214 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 214 A C 2.357 179.862 177.584 -0.130 0.000 1.191 214 A CA 1.746 53.722 52.037 -0.102 0.000 0.623 214 A CB -1.004 17.944 19.000 -0.087 0.000 0.826 214 A HN 0.245 nan 8.150 nan 0.000 0.444 215 V N 0.214 120.039 119.914 -0.147 0.000 2.317 215 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 215 V C 2.678 178.684 176.094 -0.147 0.000 1.065 215 V CA 2.379 64.582 62.300 -0.162 0.000 1.049 215 V CB -0.706 30.998 31.823 -0.198 0.000 0.651 215 V HN 0.554 nan 8.190 nan 0.000 0.450 216 E N -0.178 119.941 120.200 -0.134 0.000 2.047 216 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 216 E C 2.249 178.758 176.600 -0.152 0.000 0.987 216 E CA 1.118 57.443 56.400 -0.126 0.000 0.799 216 E CB -0.183 29.456 29.700 -0.102 0.000 0.752 216 E HN 0.466 nan 8.360 nan 0.000 0.449 217 I N 1.167 121.634 120.570 -0.172 0.000 2.335 217 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 217 I C 2.549 178.440 176.117 -0.378 0.000 1.129 217 I CA 0.703 61.844 61.300 -0.265 0.000 1.402 217 I CB -1.131 36.722 38.000 -0.244 0.000 1.069 217 I HN 0.128 nan 8.210 nan 0.000 0.424 218 L N 1.094 122.168 121.223 -0.248 0.000 1.961 218 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 218 L C 2.802 179.585 176.870 -0.145 0.000 1.072 218 L CA 1.862 56.589 54.840 -0.188 0.000 0.749 218 L CB -0.751 41.227 42.059 -0.134 0.000 0.889 218 L HN 0.070 nan 8.230 nan 0.000 0.432 219 R N -0.166 120.254 120.500 -0.133 0.000 2.113 219 R HA -0.232 4.108 4.340 -0.000 0.000 0.244 219 R C 2.203 178.436 176.300 -0.113 0.000 1.142 219 R CA 2.114 58.147 56.100 -0.112 0.000 0.953 219 R CB -0.545 29.688 30.300 -0.113 0.000 0.860 219 R HN 0.579 nan 8.270 nan 0.000 0.438 220 E N -0.939 119.182 120.200 -0.132 0.000 2.130 220 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 220 E C 1.943 178.534 176.600 -0.015 0.000 0.998 220 E CA 1.388 57.715 56.400 -0.122 0.000 0.806 220 E CB -0.110 29.529 29.700 -0.101 0.000 0.738 220 E HN 0.450 nan 8.360 nan 0.000 0.459 221 H N -0.174 118.883 119.070 -0.023 0.000 2.363 221 H HA -0.056 4.500 4.556 -0.000 0.000 0.301 221 H C 2.049 177.279 175.328 -0.164 0.000 1.074 221 H CA 0.613 56.703 56.048 0.070 0.000 1.354 221 H CB -0.403 29.345 29.762 -0.025 0.000 1.397 221 H HN 0.056 nan 8.280 nan 0.000 0.516 222 L N 0.194 121.369 121.223 -0.080 0.000 2.034 222 L HA -0.236 4.104 4.340 -0.000 0.000 0.217 222 L C 2.619 179.380 176.870 -0.182 0.000 1.077 222 L CA 2.188 56.922 54.840 -0.176 0.000 0.769 222 L CB -1.131 40.890 42.059 -0.064 0.000 0.890 222 L HN 0.296 nan 8.230 nan 0.000 0.435 223 T N -2.235 112.225 114.554 -0.157 0.000 2.881 223 T HA -0.229 4.121 4.350 -0.000 0.000 0.270 223 T C 1.580 176.193 174.700 -0.145 0.000 1.068 223 T CA 0.867 62.873 62.100 -0.157 0.000 1.131 223 T CB -0.301 68.426 68.868 -0.234 0.000 0.871 223 T HN 0.329 nan 8.240 nan 0.000 0.479 224 Y N 0.016 120.214 120.300 -0.170 0.000 2.716 224 Y HA 0.148 4.697 4.550 -0.000 0.000 0.302 224 Y C 1.331 177.195 175.900 -0.060 0.000 1.160 224 Y CA 0.257 58.268 58.100 -0.149 0.000 1.362 224 Y CB -0.775 37.557 38.460 -0.213 0.000 0.988 224 Y HN 0.402 nan 8.280 nan 0.000 0.546 225 F N -2.108 117.910 119.950 0.112 0.000 2.732 225 F HA -0.016 4.511 4.527 0.000 0.000 0.303 225 F C 2.188 178.011 175.800 0.038 0.000 1.110 225 F CA -0.254 57.783 58.000 0.062 0.000 1.355 225 F CB 0.143 39.167 39.000 0.040 0.000 1.081 225 F HN -0.016 nan 8.300 nan 0.000 0.565 226 S N 1.263 117.077 115.700 0.190 0.000 2.406 226 S HA -0.153 4.317 4.470 -0.000 0.000 0.211 226 S C 0.943 175.597 174.600 0.089 0.000 1.045 226 S CA 0.718 58.983 58.200 0.108 0.000 1.058 226 S CB -0.604 62.627 63.200 0.053 0.000 1.044 226 S HN 0.453 nan 8.310 nan 0.000 0.413 227 N N 2.845 121.591 118.700 0.078 0.000 2.416 227 N HA 0.206 4.946 4.740 -0.000 0.000 0.265 227 N C -2.645 172.903 175.510 0.062 0.000 1.195 227 N CA -0.782 52.303 53.050 0.059 0.000 0.943 227 N CB 0.300 38.816 38.487 0.050 0.000 1.115 227 N HN 0.222 nan 8.380 nan 0.000 0.481 228 P HA 0.294 nan 4.420 nan 0.000 0.289 228 P C -0.504 176.812 177.300 0.027 0.000 1.299 228 P CA -0.421 62.701 63.100 0.036 0.000 0.766 228 P CB 0.735 32.448 31.700 0.021 0.000 1.226 229 Q N 0.000 119.811 119.800 0.019 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 229 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481