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 2p7j_1_A DATA FIRST_RESID 9 DATA SEQUENCE NNVENTAKEA LHQLAYTGRE YNNIQDQIET ISDLLGHSQS LYDYLREPSK DATA SEQUENCE ANLTILENXW SSVARNQKLY KQIRFLDTSG TEKVRIKYDF KTSIAGPSLI DATA SEQUENCE LRDKSAREYF KYAQSLDNEQ ISAWGIELER DKGELVYPLS PSLRILXPIS DATA SEQUENCE VNDVRQGYLV LNVDIEYLSS LLNYSPVRDF HIELVKHKGF YIASPDESRL DATA SEQUENCE YGDIIPERSQ FNFSNXYPDI WPRVVSEQAG YSYSGEHLIA FSSIKFVSNE DATA SEQUENCE PLHLIIDLSN EQLSK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.469 175.510 -0.068 0.000 1.280 9 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 9 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 10 N N -0.753 117.899 118.700 -0.080 0.000 2.092 10 N HA -0.098 4.643 4.740 0.002 0.000 0.189 10 N C 1.661 177.088 175.510 -0.139 0.000 1.040 10 N CA 1.867 54.863 53.050 -0.090 0.000 0.845 10 N CB -0.032 38.410 38.487 -0.076 0.000 1.017 10 N HN 0.332 nan 8.380 nan 0.000 0.426 11 V N 1.036 120.823 119.914 -0.212 0.000 2.324 11 V HA -0.264 3.858 4.120 0.002 0.000 0.250 11 V C 1.640 177.550 176.094 -0.308 0.000 1.060 11 V CA 2.014 64.115 62.300 -0.331 0.000 1.042 11 V CB -0.464 30.968 31.823 -0.652 0.000 0.650 11 V HN 0.388 nan 8.190 nan 0.000 0.450 12 E N -0.270 119.792 120.200 -0.230 0.000 2.106 12 E HA -0.169 4.182 4.350 0.002 0.000 0.192 12 E C 2.060 178.532 176.600 -0.213 0.000 0.984 12 E CA 1.332 57.596 56.400 -0.227 0.000 0.806 12 E CB -0.194 29.453 29.700 -0.088 0.000 0.750 12 E HN 0.611 nan 8.360 nan 0.000 0.458 13 N N 0.146 118.764 118.700 -0.137 0.000 2.188 13 N HA -0.083 4.659 4.740 0.002 0.000 0.184 13 N C 1.815 177.277 175.510 -0.080 0.000 1.018 13 N CA 1.305 54.301 53.050 -0.089 0.000 0.858 13 N CB -0.426 38.029 38.487 -0.053 0.000 0.989 13 N HN 0.085 nan 8.380 nan 0.000 0.426 14 T N 1.100 115.602 114.554 -0.087 0.000 2.746 14 T HA -0.067 4.285 4.350 0.002 0.000 0.267 14 T C 2.005 176.640 174.700 -0.107 0.000 1.039 14 T CA 1.336 63.430 62.100 -0.010 0.000 1.142 14 T CB -0.401 68.468 68.868 0.001 0.000 0.866 14 T HN 0.307 nan 8.240 nan 0.000 0.444 15 A N 2.124 124.749 122.820 -0.326 0.000 1.873 15 A HA -0.206 4.116 4.320 0.002 0.000 0.218 15 A C 2.314 179.634 177.584 -0.441 0.000 1.193 15 A CA 1.572 53.257 52.037 -0.586 0.000 0.629 15 A CB -0.437 17.776 19.000 -1.311 0.000 0.826 15 A HN 0.189 nan 8.150 nan 0.000 0.447 16 K N -0.019 120.187 120.400 -0.323 0.000 2.097 16 K HA -0.116 4.206 4.320 0.002 0.000 0.206 16 K C 1.848 178.328 176.600 -0.200 0.000 1.049 16 K CA 1.677 57.812 56.287 -0.253 0.000 0.933 16 K CB -0.492 31.915 32.500 -0.155 0.000 0.717 16 K HN 0.750 nan 8.250 nan 0.000 0.442 17 E N 0.160 120.353 120.200 -0.011 0.000 2.106 17 E HA -0.113 4.239 4.350 0.002 0.000 0.192 17 E C 1.982 178.661 176.600 0.132 0.000 0.984 17 E CA 0.941 57.459 56.400 0.198 0.000 0.806 17 E CB -0.093 29.790 29.700 0.305 0.000 0.750 17 E HN 0.264 nan 8.360 nan 0.000 0.458 18 A N 1.451 124.128 122.820 -0.239 0.000 1.908 18 A HA -0.176 4.146 4.320 0.002 0.000 0.218 18 A C 2.212 179.573 177.584 -0.372 0.000 1.181 18 A CA 1.107 52.700 52.037 -0.742 0.000 0.627 18 A CB -0.671 17.846 19.000 -0.806 0.000 0.818 18 A HN 0.129 nan 8.150 nan 0.000 0.445 19 L N -1.379 119.666 121.223 -0.297 0.000 2.046 19 L HA -0.198 4.144 4.340 0.002 0.000 0.208 19 L C 2.683 179.459 176.870 -0.156 0.000 1.077 19 L CA 1.316 56.010 54.840 -0.243 0.000 0.747 19 L CB -0.861 41.036 42.059 -0.271 0.000 0.896 19 L HN 0.466 nan 8.230 nan 0.000 0.432 20 H N -0.569 118.478 119.070 -0.038 0.000 2.353 20 H HA -0.242 4.315 4.556 0.003 0.000 0.298 20 H C 2.265 177.619 175.328 0.043 0.000 1.103 20 H CA 1.859 57.914 56.048 0.013 0.000 1.293 20 H CB -0.172 29.603 29.762 0.021 0.000 1.372 20 H HN 0.289 nan 8.280 nan 0.000 0.501 21 Q N 0.840 120.726 119.800 0.143 0.000 2.119 21 Q HA -0.043 4.298 4.340 0.002 0.000 0.201 21 Q C 2.522 178.584 176.000 0.103 0.000 0.972 21 Q CA 0.856 56.721 55.803 0.104 0.000 0.847 21 Q CB -0.381 28.439 28.738 0.136 0.000 0.903 21 Q HN 0.420 nan 8.270 nan 0.000 0.433 22 L N -0.492 120.742 121.223 0.018 0.000 2.046 22 L HA -0.127 4.215 4.340 0.002 0.000 0.208 22 L C 2.322 179.236 176.870 0.074 0.000 1.077 22 L CA 1.125 55.978 54.840 0.023 0.000 0.747 22 L CB -0.636 41.394 42.059 -0.049 0.000 0.896 22 L HN 0.281 nan 8.230 nan 0.000 0.432 23 A N -1.025 121.846 122.820 0.084 0.000 1.930 23 A HA -0.256 4.065 4.320 0.002 0.000 0.217 23 A C 2.164 179.823 177.584 0.125 0.000 1.175 23 A CA 1.180 53.272 52.037 0.090 0.000 0.627 23 A CB -0.793 18.262 19.000 0.092 0.000 0.815 23 A HN 0.468 nan 8.150 nan 0.000 0.443 24 Y N 1.199 121.523 120.300 0.040 0.000 2.097 24 Y HA -0.243 4.308 4.550 0.002 0.000 0.282 24 Y C 2.653 178.568 175.900 0.024 0.000 1.152 24 Y CA 2.605 60.721 58.100 0.026 0.000 1.136 24 Y CB -0.470 38.004 38.460 0.022 0.000 0.975 24 Y HN 0.309 nan 8.280 nan 0.000 0.498 25 T N -0.262 114.468 114.554 0.294 0.000 2.857 25 T HA -0.082 4.270 4.350 0.002 0.000 0.266 25 T C 1.982 176.804 174.700 0.204 0.000 1.048 25 T CA 1.091 63.330 62.100 0.233 0.000 1.139 25 T CB -0.981 68.041 68.868 0.258 0.000 0.874 25 T HN 0.613 nan 8.240 nan 0.000 0.455 26 G N 1.832 110.717 108.800 0.142 0.000 2.476 26 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 26 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 26 G C 1.717 176.664 174.900 0.079 0.000 1.164 26 G CA 0.482 45.644 45.100 0.103 0.000 0.768 26 G HN 0.413 nan 8.290 nan 0.000 0.560 27 R N 0.285 120.791 120.500 0.010 0.000 2.096 27 R HA -0.024 4.318 4.340 0.002 0.000 0.235 27 R C 2.543 178.793 176.300 -0.084 0.000 1.127 27 R CA 1.295 57.367 56.100 -0.047 0.000 0.968 27 R CB -0.268 29.969 30.300 -0.105 0.000 0.861 27 R HN 0.500 nan 8.270 nan 0.000 0.440 28 E N -0.201 119.916 120.200 -0.139 0.000 2.051 28 E HA -0.209 4.142 4.350 0.002 0.000 0.192 28 E C 1.772 178.262 176.600 -0.182 0.000 0.991 28 E CA 1.402 57.686 56.400 -0.193 0.000 0.799 28 E CB -0.167 29.379 29.700 -0.255 0.000 0.748 28 E HN 0.385 nan 8.360 nan 0.000 0.449 29 Y N 1.325 121.550 120.300 -0.125 0.000 2.207 29 Y HA -0.204 4.348 4.550 0.003 0.000 0.287 29 Y C 2.041 177.973 175.900 0.053 0.000 1.156 29 Y CA 1.400 59.400 58.100 -0.167 0.000 1.182 29 Y CB -0.340 37.900 38.460 -0.366 0.000 0.979 29 Y HN 0.115 nan 8.280 nan 0.000 0.521 30 N N -0.176 118.627 118.700 0.172 0.000 2.069 30 N HA -0.212 4.529 4.740 0.002 0.000 0.191 30 N C 1.423 176.997 175.510 0.107 0.000 1.031 30 N CA 1.184 54.320 53.050 0.143 0.000 0.852 30 N CB -0.228 38.305 38.487 0.075 0.000 1.018 30 N HN 0.334 nan 8.380 nan 0.000 0.423 31 N N 1.196 119.922 118.700 0.044 0.000 2.142 31 N HA -0.050 4.691 4.740 0.002 0.000 0.186 31 N C 1.687 177.225 175.510 0.047 0.000 1.023 31 N CA 0.621 53.683 53.050 0.019 0.000 0.852 31 N CB -0.297 38.170 38.487 -0.034 0.000 0.998 31 N HN 0.190 nan 8.380 nan 0.000 0.424 32 I N 1.512 122.117 120.570 0.059 0.000 2.208 32 I HA -0.275 3.896 4.170 0.002 0.000 0.245 32 I C 2.386 178.621 176.117 0.196 0.000 1.097 32 I CA 1.169 62.535 61.300 0.111 0.000 1.363 32 I CB -1.210 36.859 38.000 0.114 0.000 1.051 32 I HN 0.360 nan 8.210 nan 0.000 0.413 33 Q N 0.894 120.868 119.800 0.290 0.000 2.096 33 Q HA -0.280 4.061 4.340 0.002 0.000 0.204 33 Q C 1.860 177.904 176.000 0.073 0.000 0.982 33 Q CA 2.376 58.270 55.803 0.153 0.000 0.850 33 Q CB -0.143 28.702 28.738 0.178 0.000 0.901 33 Q HN 0.458 nan 8.270 nan 0.000 0.422 34 D N -0.604 119.842 120.400 0.078 0.000 2.117 34 D HA -0.179 4.462 4.640 0.002 0.000 0.197 34 D C 2.025 178.354 176.300 0.049 0.000 0.987 34 D CA 1.306 55.337 54.000 0.051 0.000 0.829 34 D CB 0.149 40.974 40.800 0.041 0.000 0.961 34 D HN 0.310 nan 8.370 nan 0.000 0.460 35 Q N -0.172 119.660 119.800 0.054 0.000 2.167 35 Q HA -0.081 4.260 4.340 0.002 0.000 0.202 35 Q C 2.509 178.560 176.000 0.086 0.000 0.970 35 Q CA 0.611 56.447 55.803 0.056 0.000 0.855 35 Q CB 0.002 28.765 28.738 0.041 0.000 0.911 35 Q HN 0.492 nan 8.270 nan 0.000 0.438 36 I N 1.133 121.759 120.570 0.093 0.000 2.179 36 I HA -0.252 3.919 4.170 0.002 0.000 0.242 36 I C 2.309 178.478 176.117 0.087 0.000 1.088 36 I CA 1.053 62.434 61.300 0.136 0.000 1.357 36 I CB -0.224 37.824 38.000 0.080 0.000 1.051 36 I HN 0.127 nan 8.210 nan 0.000 0.409 37 E N 0.491 120.721 120.200 0.049 0.000 2.058 37 E HA -0.191 4.160 4.350 0.002 0.000 0.194 37 E C 2.233 178.860 176.600 0.044 0.000 0.997 37 E CA 1.970 58.393 56.400 0.038 0.000 0.801 37 E CB -0.543 29.175 29.700 0.030 0.000 0.746 37 E HN 0.492 nan 8.360 nan 0.000 0.450 38 T N 2.128 116.709 114.554 0.046 0.000 2.737 38 T HA -0.085 4.267 4.350 0.002 0.000 0.265 38 T C 2.036 176.764 174.700 0.046 0.000 1.038 38 T CA 0.712 62.838 62.100 0.043 0.000 1.144 38 T CB -0.073 68.817 68.868 0.037 0.000 0.866 38 T HN 0.031 nan 8.240 nan 0.000 0.434 39 I N 1.856 122.459 120.570 0.054 0.000 2.127 39 I HA -0.148 4.024 4.170 0.002 0.000 0.241 39 I C 2.684 178.792 176.117 -0.015 0.000 1.075 39 I CA 1.300 62.620 61.300 0.033 0.000 1.334 39 I CB -1.480 36.565 38.000 0.074 0.000 1.040 39 I HN 0.204 nan 8.210 nan 0.000 0.405 40 S N 0.452 116.136 115.700 -0.027 0.000 2.368 40 S HA -0.274 4.197 4.470 0.002 0.000 0.226 40 S C 1.833 176.447 174.600 0.023 0.000 1.044 40 S CA 1.870 60.039 58.200 -0.052 0.000 1.062 40 S CB -0.487 62.699 63.200 -0.024 0.000 0.931 40 S HN 0.507 nan 8.310 nan 0.000 0.440 41 D N 1.176 121.619 120.400 0.072 0.000 2.092 41 D HA -0.118 4.524 4.640 0.002 0.000 0.193 41 D C 2.025 178.451 176.300 0.210 0.000 0.994 41 D CA 1.139 55.236 54.000 0.162 0.000 0.828 41 D CB -0.165 40.706 40.800 0.119 0.000 0.963 41 D HN 0.301 nan 8.370 nan 0.000 0.450 42 L N 0.561 121.856 121.223 0.119 0.000 2.021 42 L HA -0.234 4.107 4.340 0.002 0.000 0.215 42 L C 2.850 179.802 176.870 0.135 0.000 1.074 42 L CA 0.930 55.839 54.840 0.115 0.000 0.760 42 L CB -0.476 41.626 42.059 0.071 0.000 0.889 42 L HN 0.153 nan 8.230 nan 0.000 0.433 43 L N -0.682 120.596 121.223 0.092 0.000 2.046 43 L HA -0.145 4.197 4.340 0.002 0.000 0.208 43 L C 2.619 179.586 176.870 0.162 0.000 1.077 43 L CA 1.420 56.333 54.840 0.122 0.000 0.747 43 L CB -1.141 40.894 42.059 -0.041 0.000 0.896 43 L HN 0.365 nan 8.230 nan 0.000 0.432 44 G N -1.651 107.206 108.800 0.095 0.000 2.471 44 G HA2 -0.220 3.742 3.960 0.002 0.000 0.219 44 G HA3 -0.220 3.742 3.960 0.002 0.000 0.219 44 G C 0.876 175.694 174.900 -0.137 0.000 1.125 44 G CA 0.442 45.546 45.100 0.007 0.000 0.775 44 G HN 0.488 nan 8.290 nan 0.000 0.548 45 H N -0.326 118.804 119.070 0.099 0.000 2.592 45 H HA 0.289 4.847 4.556 0.002 0.000 0.279 45 H C 0.910 176.279 175.328 0.069 0.000 1.089 45 H CA -0.031 56.061 56.048 0.073 0.000 1.150 45 H CB 0.543 30.328 29.762 0.039 0.000 1.575 45 H HN 0.301 nan 8.280 nan 0.000 0.547 46 S N -0.224 115.580 115.700 0.172 0.000 2.576 46 S HA -0.035 4.436 4.470 0.002 0.000 0.276 46 S C 1.506 176.185 174.600 0.131 0.000 1.339 46 S CA -0.636 57.651 58.200 0.144 0.000 1.039 46 S CB 1.903 65.203 63.200 0.166 0.000 0.902 46 S HN 0.274 nan 8.310 nan 0.000 0.516 47 Q N 2.329 122.185 119.800 0.093 0.000 2.077 47 Q HA -0.176 4.166 4.340 0.002 0.000 0.206 47 Q C 2.240 178.315 176.000 0.125 0.000 0.989 47 Q CA 2.592 58.453 55.803 0.096 0.000 0.853 47 Q CB -0.797 27.973 28.738 0.052 0.000 0.907 47 Q HN 0.987 nan 8.270 nan 0.000 0.418 48 S N -0.785 114.958 115.700 0.072 0.000 2.383 48 S HA -0.124 4.347 4.470 0.002 0.000 0.227 48 S C 1.847 176.437 174.600 -0.017 0.000 1.026 48 S CA 1.014 59.222 58.200 0.013 0.000 0.981 48 S CB -0.562 62.614 63.200 -0.040 0.000 0.818 48 S HN 0.391 nan 8.310 nan 0.000 0.472 49 L N 0.676 121.908 121.223 0.014 0.000 2.027 49 L HA 0.069 4.410 4.340 0.002 0.000 0.206 49 L C 2.280 179.164 176.870 0.023 0.000 1.074 49 L CA 1.823 56.659 54.840 -0.007 0.000 0.745 49 L CB -1.326 40.797 42.059 0.107 0.000 0.898 49 L HN 0.393 nan 8.230 nan 0.000 0.433 50 Y N 0.791 121.072 120.300 -0.032 0.000 2.040 50 Y HA -0.366 4.185 4.550 0.002 0.000 0.275 50 Y C 2.298 178.158 175.900 -0.067 0.000 1.171 50 Y CA 2.375 60.447 58.100 -0.047 0.000 1.123 50 Y CB -0.489 37.960 38.460 -0.018 0.000 0.963 50 Y HN 0.359 nan 8.280 nan 0.000 0.493 51 D N -0.891 119.536 120.400 0.045 0.000 2.104 51 D HA -0.266 4.375 4.640 0.002 0.000 0.194 51 D C 1.978 178.183 176.300 -0.158 0.000 0.994 51 D CA 1.964 55.930 54.000 -0.057 0.000 0.830 51 D CB -1.057 39.764 40.800 0.035 0.000 0.959 51 D HN 0.576 nan 8.370 nan 0.000 0.452 52 Y N 1.551 121.723 120.300 -0.214 0.000 2.128 52 Y HA -0.180 4.371 4.550 0.003 0.000 0.284 52 Y C 2.223 177.948 175.900 -0.291 0.000 1.154 52 Y CA 1.386 59.337 58.100 -0.249 0.000 1.149 52 Y CB -0.504 37.777 38.460 -0.298 0.000 0.976 52 Y HN -0.084 nan 8.280 nan 0.000 0.505 53 L N 0.096 120.988 121.223 -0.550 0.000 2.046 53 L HA -0.232 4.110 4.340 0.002 0.000 0.208 53 L C 2.802 179.355 176.870 -0.529 0.000 1.077 53 L CA 1.882 56.350 54.840 -0.619 0.000 0.747 53 L CB -0.612 41.185 42.059 -0.435 0.000 0.896 53 L HN 0.197 nan 8.230 nan 0.000 0.432 54 R N 0.438 120.625 120.500 -0.522 0.000 2.090 54 R HA -0.082 4.259 4.340 0.002 0.000 0.228 54 R C 0.703 176.804 176.300 -0.333 0.000 1.110 54 R CA 1.030 56.866 56.100 -0.441 0.000 0.973 54 R CB 0.358 30.324 30.300 -0.556 0.000 0.869 54 R HN 0.253 nan 8.270 nan 0.000 0.440 55 E N 0.340 120.332 120.200 -0.347 0.000 2.908 55 E HA 0.192 4.543 4.350 0.002 0.000 0.291 55 E C -2.414 174.003 176.600 -0.304 0.000 1.154 55 E CA -1.882 54.360 56.400 -0.263 0.000 0.784 55 E CB 1.528 31.128 29.700 -0.168 0.000 1.500 55 E HN 0.081 nan 8.360 nan 0.000 0.382 56 P HA -0.016 nan 4.420 nan 0.000 0.249 56 P C 0.083 177.315 177.300 -0.114 0.000 1.686 56 P CA 0.125 62.928 63.100 -0.496 0.000 0.873 56 P CB -0.597 30.744 31.700 -0.597 0.000 1.828 57 S N 0.295 115.956 115.700 -0.065 0.000 2.589 57 S HA 0.082 4.553 4.470 0.002 0.000 0.265 57 S C 1.525 176.147 174.600 0.037 0.000 1.342 57 S CA -0.444 57.748 58.200 -0.014 0.000 1.005 57 S CB 0.964 64.149 63.200 -0.025 0.000 0.909 57 S HN 0.278 nan 8.310 nan 0.000 0.555 58 K N 0.643 121.056 120.400 0.021 0.000 2.211 58 K HA -0.007 4.314 4.320 0.002 0.000 0.203 58 K C 2.060 178.663 176.600 0.005 0.000 1.050 58 K CA 1.125 57.423 56.287 0.020 0.000 0.945 58 K CB -0.726 31.779 32.500 0.008 0.000 0.732 58 K HN 0.614 nan 8.250 nan 0.000 0.451 59 A N 2.477 125.298 122.820 0.001 0.000 1.877 59 A HA -0.171 4.150 4.320 0.002 0.000 0.216 59 A C 1.853 179.432 177.584 -0.008 0.000 1.186 59 A CA 1.658 53.691 52.037 -0.007 0.000 0.620 59 A CB -0.528 18.468 19.000 -0.008 0.000 0.822 59 A HN 0.324 nan 8.150 nan 0.000 0.443 60 N N -0.317 118.389 118.700 0.011 0.000 2.216 60 N HA -0.097 4.645 4.740 0.002 0.000 0.183 60 N C 1.568 177.091 175.510 0.021 0.000 1.017 60 N CA 1.272 54.337 53.050 0.026 0.000 0.861 60 N CB -0.530 37.983 38.487 0.044 0.000 0.986 60 N HN 0.416 nan 8.380 nan 0.000 0.428 61 L N 1.298 122.552 121.223 0.051 0.000 2.046 61 L HA -0.104 4.238 4.340 0.002 0.000 0.208 61 L C 1.946 178.704 176.870 -0.186 0.000 1.077 61 L CA 1.697 56.453 54.840 -0.140 0.000 0.747 61 L CB -1.125 40.895 42.059 -0.065 0.000 0.896 61 L HN 0.060 nan 8.230 nan 0.000 0.432 62 T N 0.067 114.563 114.554 -0.096 0.000 2.674 62 T HA -0.179 4.172 4.350 0.002 0.000 0.265 62 T C 1.971 176.610 174.700 -0.101 0.000 1.039 62 T CA 2.096 64.146 62.100 -0.084 0.000 1.150 62 T CB -0.365 68.477 68.868 -0.044 0.000 0.864 62 T HN 0.340 nan 8.240 nan 0.000 0.427 63 I N 0.672 121.188 120.570 -0.090 0.000 2.194 63 I HA -0.179 3.993 4.170 0.002 0.000 0.246 63 I C 2.325 178.347 176.117 -0.158 0.000 1.093 63 I CA 0.997 62.244 61.300 -0.090 0.000 1.355 63 I CB -0.367 37.598 38.000 -0.058 0.000 1.046 63 I HN 0.187 nan 8.210 nan 0.000 0.413 64 L N 0.784 121.845 121.223 -0.271 0.000 2.044 64 L HA -0.159 4.183 4.340 0.002 0.000 0.205 64 L C 2.328 178.875 176.870 -0.538 0.000 1.075 64 L CA 1.818 56.358 54.840 -0.499 0.000 0.747 64 L CB -0.586 41.038 42.059 -0.725 0.000 0.903 64 L HN 0.149 nan 8.230 nan 0.000 0.435 65 E N -0.141 119.830 120.200 -0.382 0.000 2.058 65 E HA -0.163 4.188 4.350 0.002 0.000 0.194 65 E C 0.617 177.183 176.600 -0.056 0.000 0.997 65 E CA 0.732 57.012 56.400 -0.199 0.000 0.801 65 E CB -0.208 29.411 29.700 -0.135 0.000 0.746 65 E HN 0.527 nan 8.360 nan 0.000 0.450 69 S N 0.690 116.525 115.700 0.225 0.000 2.368 69 S HA -0.137 4.334 4.470 0.002 0.000 0.225 69 S C 1.741 176.408 174.600 0.112 0.000 1.030 69 S CA 2.123 60.415 58.200 0.153 0.000 0.999 69 S CB -0.299 62.974 63.200 0.122 0.000 0.844 69 S HN 0.165 nan 8.310 nan 0.000 0.459 70 S N 1.120 116.880 115.700 0.099 0.000 2.368 70 S HA -0.059 4.412 4.470 0.002 0.000 0.225 70 S C 2.038 176.666 174.600 0.047 0.000 1.030 70 S CA 1.043 59.286 58.200 0.072 0.000 0.999 70 S CB -0.445 62.795 63.200 0.067 0.000 0.844 70 S HN 0.317 nan 8.310 nan 0.000 0.459 71 V N 2.210 122.160 119.914 0.060 0.000 2.332 71 V HA -0.230 3.891 4.120 0.002 0.000 0.248 71 V C 2.690 178.765 176.094 -0.032 0.000 1.055 71 V CA 1.731 64.045 62.300 0.024 0.000 1.038 71 V CB -1.278 30.552 31.823 0.013 0.000 0.651 71 V HN 0.544 nan 8.190 nan 0.000 0.450 72 A N -0.194 122.589 122.820 -0.061 0.000 1.883 72 A HA -0.259 4.063 4.320 0.002 0.000 0.217 72 A C 2.391 179.643 177.584 -0.554 0.000 1.186 72 A CA 2.041 53.932 52.037 -0.243 0.000 0.624 72 A CB -0.530 18.391 19.000 -0.132 0.000 0.822 72 A HN 0.502 nan 8.150 nan 0.000 0.444 73 R N -0.691 119.666 120.500 -0.238 0.000 2.075 73 R HA -0.112 4.229 4.340 0.002 0.000 0.232 73 R C 2.297 178.551 176.300 -0.077 0.000 1.126 73 R CA 1.251 57.301 56.100 -0.083 0.000 0.963 73 R CB -0.418 29.947 30.300 0.109 0.000 0.858 73 R HN 0.699 nan 8.270 nan 0.000 0.435 74 N N 0.410 119.078 118.700 -0.054 0.000 2.084 74 N HA -0.171 4.571 4.740 0.002 0.000 0.190 74 N C 1.513 176.995 175.510 -0.046 0.000 1.030 74 N CA 1.269 54.307 53.050 -0.020 0.000 0.849 74 N CB 0.236 38.727 38.487 0.006 0.000 1.012 74 N HN 0.246 nan 8.380 nan 0.000 0.423 75 Q N 0.298 120.046 119.800 -0.086 0.000 2.302 75 Q HA 0.052 4.394 4.340 0.002 0.000 0.202 75 Q C 0.602 176.477 176.000 -0.208 0.000 0.936 75 Q CA 0.358 56.108 55.803 -0.088 0.000 0.886 75 Q CB 0.358 29.115 28.738 0.030 0.000 0.986 75 Q HN 0.377 nan 8.270 nan 0.000 0.487 76 K N -0.537 119.633 120.400 -0.383 0.000 3.507 76 K HA -0.223 4.099 4.320 0.002 0.000 0.287 76 K C 1.395 177.603 176.600 -0.653 0.000 0.922 76 K CA 1.660 57.651 56.287 -0.493 0.000 1.216 76 K CB -1.996 30.402 32.500 -0.170 0.000 1.428 76 K HN 0.331 nan 8.250 nan 0.000 0.453 77 L N -1.802 119.067 121.223 -0.589 0.000 2.591 77 L HA 0.209 4.551 4.340 0.002 0.000 0.228 77 L C 0.076 176.658 176.870 -0.481 0.000 1.133 77 L CA 0.019 54.524 54.840 -0.559 0.000 0.880 77 L CB -0.070 41.781 42.059 -0.346 0.000 1.033 77 L HN -0.005 nan 8.230 nan 0.000 0.450 78 Y N 1.984 122.198 120.300 -0.144 0.000 2.341 78 Y HA 0.296 4.847 4.550 0.002 0.000 0.340 78 Y C 1.278 177.197 175.900 0.032 0.000 0.997 78 Y CA -1.012 57.047 58.100 -0.068 0.000 1.149 78 Y CB 1.366 39.751 38.460 -0.125 0.000 1.171 78 Y HN 0.056 nan 8.280 nan 0.000 0.494 79 K N 0.769 121.303 120.400 0.223 0.000 2.379 79 K HA 0.218 4.539 4.320 0.002 0.000 0.194 79 K C -0.314 176.400 176.600 0.190 0.000 1.031 79 K CA 0.457 56.890 56.287 0.243 0.000 1.037 79 K CB 0.555 33.175 32.500 0.201 0.000 0.824 79 K HN 0.638 nan 8.250 nan 0.000 0.516 80 Q N 0.581 120.466 119.800 0.142 0.000 2.418 80 Q HA 0.533 4.874 4.340 0.002 0.000 0.282 80 Q C -1.446 174.552 176.000 -0.004 0.000 1.044 80 Q CA -0.763 55.091 55.803 0.085 0.000 0.813 80 Q CB 2.848 31.623 28.738 0.061 0.000 1.428 80 Q HN 0.080 nan 8.270 nan 0.000 0.402 81 I N 1.382 121.919 120.570 -0.055 0.000 2.512 81 I HA 0.523 4.695 4.170 0.002 0.000 0.287 81 I C -0.845 175.210 176.117 -0.103 0.000 1.069 81 I CA -0.514 60.614 61.300 -0.286 0.000 1.056 81 I CB 1.877 39.525 38.000 -0.587 0.000 1.229 81 I HN 0.354 nan 8.210 nan 0.000 0.429 82 R N 4.381 124.830 120.500 -0.085 0.000 2.795 82 R HA 0.579 4.921 4.340 0.002 0.000 0.275 82 R C -1.631 174.892 176.300 0.371 0.000 0.981 82 R CA -0.872 55.357 56.100 0.215 0.000 0.917 82 R CB 3.032 33.414 30.300 0.137 0.000 1.202 82 R HN 0.399 nan 8.270 nan 0.000 0.469 83 F N 2.474 122.654 119.950 0.384 0.000 2.426 83 F HA 0.438 4.967 4.527 0.002 0.000 0.348 83 F C -1.305 174.640 175.800 0.241 0.000 1.124 83 F CA -0.902 57.294 58.000 0.327 0.000 1.008 83 F CB 0.883 40.084 39.000 0.335 0.000 1.139 83 F HN 0.190 nan 8.300 nan 0.000 0.452 84 L N 5.571 126.603 121.223 -0.320 0.000 2.309 84 L HA 0.324 4.665 4.340 0.002 0.000 0.282 84 L C -0.150 176.547 176.870 -0.288 0.000 1.036 84 L CA -0.630 54.130 54.840 -0.134 0.000 0.806 84 L CB 1.088 43.173 42.059 0.043 0.000 1.220 84 L HN 0.647 nan 8.230 nan 0.000 0.429 85 D N -0.364 120.040 120.400 0.007 0.000 2.393 85 D HA 0.041 4.683 4.640 0.002 0.000 0.246 85 D C 1.121 177.512 176.300 0.153 0.000 1.275 85 D CA 0.213 54.267 54.000 0.089 0.000 0.979 85 D CB 0.257 41.148 40.800 0.152 0.000 1.101 85 D HN 0.666 nan 8.370 nan 0.000 0.505 86 T N -3.390 111.251 114.554 0.144 0.000 2.962 86 T HA -0.150 4.201 4.350 0.002 0.000 0.270 86 T C 1.609 176.535 174.700 0.377 0.000 1.088 86 T CA 1.210 63.460 62.100 0.250 0.000 1.127 86 T CB -0.613 68.320 68.868 0.109 0.000 0.883 86 T HN 0.461 nan 8.240 nan 0.000 0.493 87 S N 0.356 116.172 115.700 0.194 0.000 2.575 87 S HA 0.450 4.922 4.470 0.002 0.000 0.215 87 S C 1.769 176.260 174.600 -0.181 0.000 0.966 87 S CA 0.360 58.617 58.200 0.095 0.000 0.911 87 S CB -0.594 62.624 63.200 0.030 0.000 0.780 87 S HN 1.208 nan 8.310 nan 0.000 0.514 88 G N 0.381 109.006 108.800 -0.291 0.000 2.141 88 G HA2 -0.207 3.755 3.960 0.002 0.000 0.242 88 G HA3 -0.207 3.755 3.960 0.002 0.000 0.242 88 G C 0.062 174.687 174.900 -0.458 0.000 0.982 88 G CA 0.119 44.655 45.100 -0.941 0.000 0.662 88 G HN 0.611 nan 8.290 nan 0.000 0.527 89 T N 1.514 115.949 114.554 -0.199 0.000 2.817 89 T HA 0.453 4.804 4.350 0.002 0.000 0.293 89 T C 0.383 175.074 174.700 -0.015 0.000 0.964 89 T CA -0.238 61.805 62.100 -0.096 0.000 1.085 89 T CB 1.275 70.118 68.868 -0.042 0.000 0.921 89 T HN 0.393 nan 8.240 nan 0.000 0.502 90 E N 2.504 122.709 120.200 0.008 0.000 2.376 90 E HA 0.067 4.419 4.350 0.002 0.000 0.266 90 E C 0.671 177.340 176.600 0.114 0.000 1.009 90 E CA -0.309 56.135 56.400 0.074 0.000 0.902 90 E CB 0.657 30.403 29.700 0.075 0.000 0.972 90 E HN 0.390 nan 8.360 nan 0.000 0.439 91 K N 1.252 121.768 120.400 0.194 0.000 2.350 91 K HA 0.166 4.487 4.320 0.002 0.000 0.196 91 K C 0.078 176.765 176.600 0.144 0.000 1.084 91 K CA 0.362 56.778 56.287 0.215 0.000 0.967 91 K CB 0.903 33.627 32.500 0.374 0.000 0.950 91 K HN 0.221 nan 8.250 nan 0.000 0.512 92 V N 1.958 121.974 119.914 0.172 0.000 2.577 92 V HA 0.433 4.555 4.120 0.002 0.000 0.303 92 V C -0.836 175.388 176.094 0.216 0.000 1.042 92 V CA -0.987 61.359 62.300 0.078 0.000 0.872 92 V CB 2.386 34.139 31.823 -0.117 0.000 0.998 92 V HN 0.119 nan 8.190 nan 0.000 0.423 93 R N 4.733 125.330 120.500 0.161 0.000 2.518 93 R HA 0.576 4.917 4.340 0.002 0.000 0.296 93 R C -1.827 174.573 176.300 0.166 0.000 1.080 93 R CA -0.581 55.625 56.100 0.177 0.000 0.922 93 R CB 1.187 31.559 30.300 0.121 0.000 1.184 93 R HN 0.583 nan 8.270 nan 0.000 0.445 94 I N 4.285 124.986 120.570 0.219 0.000 2.336 94 I HA 0.335 4.506 4.170 0.002 0.000 0.292 94 I C 0.016 176.225 176.117 0.153 0.000 0.991 94 I CA -0.658 60.756 61.300 0.190 0.000 1.227 94 I CB 1.518 39.673 38.000 0.259 0.000 1.366 94 I HN 0.534 nan 8.210 nan 0.000 0.466 95 K N 5.723 126.207 120.400 0.139 0.000 2.123 95 K HA 0.457 4.779 4.320 0.002 0.000 0.259 95 K C -1.225 175.494 176.600 0.199 0.000 0.960 95 K CA -0.622 55.749 56.287 0.140 0.000 0.872 95 K CB 2.037 34.592 32.500 0.091 0.000 1.079 95 K HN 0.408 nan 8.250 nan 0.000 0.440 96 Y N 1.055 121.391 120.300 0.059 0.000 2.442 96 Y HA 0.281 4.832 4.550 0.002 0.000 0.344 96 Y C -1.556 174.372 175.900 0.047 0.000 0.976 96 Y CA -1.122 57.011 58.100 0.054 0.000 1.040 96 Y CB 1.851 40.349 38.460 0.063 0.000 1.228 96 Y HN 0.627 nan 8.280 nan 0.000 0.451 97 D N 5.107 125.131 120.400 -0.627 0.000 2.462 97 D HA 0.145 4.786 4.640 0.002 0.000 0.245 97 D C 0.264 176.064 176.300 -0.833 0.000 1.122 97 D CA -0.610 53.070 54.000 -0.533 0.000 0.864 97 D CB 0.336 40.940 40.800 -0.327 0.000 1.098 97 D HN 0.415 nan 8.370 nan 0.000 0.541 98 F N 2.965 122.574 119.950 -0.567 0.000 2.293 98 F HA 0.152 4.681 4.527 0.002 0.000 0.300 98 F C 1.595 177.317 175.800 -0.130 0.000 1.086 98 F CA 0.503 58.288 58.000 -0.359 0.000 1.375 98 F CB -0.262 38.713 39.000 -0.042 0.000 1.045 98 F HN 0.172 nan 8.300 nan 0.000 0.516 99 K N 0.552 120.524 120.400 -0.713 0.000 2.057 99 K HA -0.092 4.229 4.320 0.002 0.000 0.206 99 K C 2.109 178.604 176.600 -0.175 0.000 1.050 99 K CA 2.041 58.084 56.287 -0.406 0.000 0.935 99 K CB -0.391 31.813 32.500 -0.494 0.000 0.715 99 K HN 0.541 nan 8.250 nan 0.000 0.439 100 T N -3.672 110.752 114.554 -0.215 0.000 3.051 100 T HA 0.196 4.547 4.350 0.002 0.000 0.255 100 T C 1.257 175.901 174.700 -0.092 0.000 1.085 100 T CA 0.714 62.738 62.100 -0.127 0.000 1.109 100 T CB 0.167 68.956 68.868 -0.132 0.000 0.921 100 T HN 0.277 nan 8.240 nan 0.000 0.488 101 S N 0.358 115.956 115.700 -0.171 0.000 3.171 101 S HA -0.106 4.365 4.470 0.002 0.000 0.279 101 S C 0.211 174.800 174.600 -0.019 0.000 1.294 101 S CA 0.722 58.894 58.200 -0.047 0.000 1.077 101 S CB -2.630 nan 63.200 nan 0.000 1.298 101 S HN 0.655 nan 8.310 nan 0.000 0.666 102 I N 1.803 122.281 120.570 -0.153 0.000 2.352 102 I HA 0.579 4.751 4.170 0.002 0.000 0.290 102 I C 0.555 176.683 176.117 0.018 0.000 1.036 102 I CA 0.068 61.347 61.300 -0.035 0.000 1.336 102 I CB 1.585 39.557 38.000 -0.046 0.000 1.407 102 I HN 0.573 nan 8.210 nan 0.000 0.497 103 A N 4.893 127.821 122.820 0.180 0.000 2.350 103 A HA 0.975 5.296 4.320 0.002 0.000 0.324 103 A C -0.118 177.551 177.584 0.143 0.000 1.118 103 A CA -0.407 51.778 52.037 0.246 0.000 0.783 103 A CB 1.540 20.743 19.000 0.338 0.000 1.236 103 A HN 0.839 nan 8.150 nan 0.000 0.457 104 G N 0.949 109.825 108.800 0.128 0.000 2.489 104 G HA2 0.627 4.588 3.960 0.002 0.000 0.291 104 G HA3 0.627 4.588 3.960 0.002 0.000 0.291 104 G C -3.503 171.449 174.900 0.087 0.000 1.487 104 G CA -0.772 44.383 45.100 0.091 0.000 0.795 104 G HN 0.555 nan 8.290 nan 0.000 0.513 105 P HA 0.357 nan 4.420 nan 0.000 0.271 105 P C -0.250 177.080 177.300 0.050 0.000 1.218 105 P CA 0.039 63.173 63.100 0.056 0.000 0.780 105 P CB 1.784 33.497 31.700 0.022 0.000 0.901 106 S N 1.393 117.126 115.700 0.055 0.000 2.537 106 S HA 0.409 4.881 4.470 0.002 0.000 0.301 106 S C 0.789 175.411 174.600 0.038 0.000 1.092 106 S CA -0.802 57.425 58.200 0.045 0.000 1.048 106 S CB 0.350 63.581 63.200 0.052 0.000 1.053 106 S HN 0.327 nan 8.310 nan 0.000 0.501 107 L N 3.736 124.977 121.223 0.030 0.000 2.628 107 L HA 0.425 4.766 4.340 0.002 0.000 0.229 107 L C -0.174 176.713 176.870 0.029 0.000 1.137 107 L CA 0.124 54.980 54.840 0.027 0.000 0.909 107 L CB 0.010 42.081 42.059 0.020 0.000 1.137 107 L HN 0.576 nan 8.230 nan 0.000 0.470 108 I N 1.861 122.450 120.570 0.032 0.000 2.260 108 I HA 0.128 4.300 4.170 0.002 0.000 0.297 108 I C -0.562 175.577 176.117 0.036 0.000 1.143 108 I CA 0.191 61.510 61.300 0.031 0.000 1.271 108 I CB 0.185 38.203 38.000 0.030 0.000 1.461 108 I HN 0.056 nan 8.210 nan 0.000 0.530 109 L N 6.659 127.901 121.223 0.033 0.000 2.313 109 L HA 0.572 4.913 4.340 0.002 0.000 0.283 109 L C -0.131 176.751 176.870 0.020 0.000 1.013 109 L CA -0.663 54.199 54.840 0.036 0.000 0.816 109 L CB 1.523 43.609 42.059 0.044 0.000 1.236 109 L HN 0.481 nan 8.230 nan 0.000 0.419 110 R N 0.647 121.155 120.500 0.014 0.000 2.854 110 R HA 0.358 4.700 4.340 0.002 0.000 0.271 110 R C -0.955 175.317 176.300 -0.045 0.000 0.996 110 R CA -0.867 55.227 56.100 -0.010 0.000 0.961 110 R CB 1.231 31.529 30.300 -0.004 0.000 1.182 110 R HN 0.383 nan 8.270 nan 0.000 0.479 111 D N 1.217 121.574 120.400 -0.071 0.000 2.336 111 D HA 0.058 4.700 4.640 0.002 0.000 0.249 111 D C -0.276 175.916 176.300 -0.179 0.000 1.213 111 D CA 0.135 54.055 54.000 -0.132 0.000 0.870 111 D CB 0.816 41.548 40.800 -0.112 0.000 1.076 111 D HN 0.196 nan 8.370 nan 0.000 0.483 112 K N 2.009 122.239 120.400 -0.284 0.000 2.437 112 K HA 0.043 4.364 4.320 0.002 0.000 0.205 112 K C 1.499 177.765 176.600 -0.557 0.000 1.026 112 K CA 0.026 56.109 56.287 -0.339 0.000 1.153 112 K CB 0.304 32.659 32.500 -0.241 0.000 0.863 112 K HN 0.423 nan 8.250 nan 0.000 0.502 113 S N 0.231 115.580 115.700 -0.586 0.000 2.402 113 S HA -0.093 4.378 4.470 0.002 0.000 0.229 113 S C 2.122 176.602 174.600 -0.200 0.000 1.021 113 S CA 0.928 58.755 58.200 -0.622 0.000 0.974 113 S CB -0.110 62.845 63.200 -0.409 0.000 0.800 113 S HN 0.242 nan 8.310 nan 0.000 0.484 114 A N 1.820 124.531 122.820 -0.181 0.000 2.119 114 A HA 0.123 4.444 4.320 0.002 0.000 0.217 114 A C 1.266 178.765 177.584 -0.142 0.000 1.153 114 A CA 0.214 52.183 52.037 -0.114 0.000 0.692 114 A CB -0.288 18.659 19.000 -0.088 0.000 0.799 114 A HN 0.338 nan 8.150 nan 0.000 0.458 115 R N 0.622 120.973 120.500 -0.248 0.000 2.543 115 R HA 0.146 4.487 4.340 0.002 0.000 0.277 115 R C 0.503 176.562 176.300 -0.401 0.000 1.074 115 R CA -0.265 55.626 56.100 -0.349 0.000 1.076 115 R CB 0.325 30.248 30.300 -0.628 0.000 0.993 115 R HN 0.349 nan 8.270 nan 0.000 0.459 116 E N 2.188 122.170 120.200 -0.363 0.000 2.110 116 E HA -0.193 4.158 4.350 0.002 0.000 0.193 116 E C 1.778 177.806 176.600 -0.954 0.000 0.988 116 E CA 1.528 57.616 56.400 -0.520 0.000 0.804 116 E CB -0.318 29.173 29.700 -0.349 0.000 0.745 116 E HN 0.686 nan 8.360 nan 0.000 0.458 117 Y N -0.505 119.174 120.300 -1.035 0.000 2.256 117 Y HA -0.175 4.377 4.550 0.003 0.000 0.288 117 Y C 2.150 177.800 175.900 -0.417 0.000 1.155 117 Y CA 0.942 58.462 58.100 -0.966 0.000 1.203 117 Y CB -0.948 37.192 38.460 -0.533 0.000 0.980 117 Y HN 0.006 nan 8.280 nan 0.000 0.530 118 F N 1.774 121.246 119.950 -0.798 0.000 2.187 118 F HA 0.046 4.574 4.527 0.002 0.000 0.295 118 F C 2.011 177.525 175.800 -0.476 0.000 1.091 118 F CA 1.346 58.980 58.000 -0.611 0.000 1.308 118 F CB -0.310 38.298 39.000 -0.653 0.000 1.030 118 F HN -0.100 nan 8.300 nan 0.000 0.487 119 K N -0.890 119.195 120.400 -0.525 0.000 2.097 119 K HA -0.235 4.087 4.320 0.002 0.000 0.206 119 K C 1.980 178.345 176.600 -0.392 0.000 1.049 119 K CA 1.776 57.784 56.287 -0.464 0.000 0.933 119 K CB -0.665 31.690 32.500 -0.242 0.000 0.717 119 K HN 0.381 nan 8.250 nan 0.000 0.442 120 Y N 1.616 121.630 120.300 -0.476 0.000 2.114 120 Y HA -0.236 4.316 4.550 0.002 0.000 0.284 120 Y C 2.274 178.006 175.900 -0.280 0.000 1.143 120 Y CA 1.274 59.194 58.100 -0.301 0.000 1.135 120 Y CB -0.635 37.677 38.460 -0.247 0.000 0.980 120 Y HN 0.041 nan 8.280 nan 0.000 0.499 121 A N 0.450 123.006 122.820 -0.440 0.000 1.903 121 A HA -0.343 3.978 4.320 0.002 0.000 0.219 121 A C 2.134 179.353 177.584 -0.608 0.000 1.191 121 A CA 2.340 54.047 52.037 -0.550 0.000 0.638 121 A CB -0.990 17.596 19.000 -0.689 0.000 0.823 121 A HN 0.706 nan 8.150 nan 0.000 0.451 122 Q N -0.274 119.029 119.800 -0.827 0.000 2.181 122 Q HA -0.163 4.179 4.340 0.002 0.000 0.205 122 Q C 2.327 178.177 176.000 -0.250 0.000 0.980 122 Q CA 1.768 57.267 55.803 -0.507 0.000 0.862 122 Q CB -0.296 28.081 28.738 -0.603 0.000 0.905 122 Q HN 0.887 nan 8.270 nan 0.000 0.429 123 S N -0.354 115.156 115.700 -0.317 0.000 2.522 123 S HA 0.025 4.497 4.470 0.002 0.000 0.227 123 S C 0.925 175.394 174.600 -0.218 0.000 0.986 123 S CA -0.092 57.967 58.200 -0.234 0.000 0.929 123 S CB -0.172 62.892 63.200 -0.227 0.000 0.769 123 S HN 0.129 nan 8.310 nan 0.000 0.529 124 L N 1.729 122.806 121.223 -0.244 0.000 2.456 124 L HA 0.420 4.761 4.340 0.002 0.000 0.257 124 L C 0.233 177.063 176.870 -0.066 0.000 1.162 124 L CA -0.908 53.828 54.840 -0.173 0.000 0.808 124 L CB 0.208 42.160 42.059 -0.179 0.000 1.136 124 L HN 0.122 nan 8.230 nan 0.000 0.466 125 D N 0.185 120.560 120.400 -0.041 0.000 2.358 125 D HA 0.105 4.747 4.640 0.002 0.000 0.244 125 D C -0.197 176.102 176.300 -0.002 0.000 1.163 125 D CA -0.296 53.695 54.000 -0.015 0.000 0.945 125 D CB 0.432 41.228 40.800 -0.006 0.000 1.152 125 D HN 0.321 nan 8.370 nan 0.000 0.451 126 N N 2.100 120.799 118.700 -0.002 0.000 2.412 126 N HA -0.056 4.685 4.740 0.002 0.000 0.258 126 N C 0.486 176.006 175.510 0.018 0.000 1.236 126 N CA 0.446 53.495 53.050 -0.002 0.000 0.882 126 N CB 0.356 38.840 38.487 -0.004 0.000 1.066 126 N HN 0.319 nan 8.380 nan 0.000 0.465 127 E N -1.587 118.624 120.200 0.018 0.000 3.916 127 E HA -0.281 4.070 4.350 0.002 0.000 0.331 127 E C -0.058 176.580 176.600 0.062 0.000 0.729 127 E CA 0.679 57.102 56.400 0.039 0.000 1.222 127 E CB -1.365 28.383 29.700 0.081 0.000 1.633 127 E HN 0.800 nan 8.360 nan 0.000 0.437 128 Q N 0.520 120.346 119.800 0.042 0.000 2.304 128 Q HA 0.407 4.748 4.340 0.002 0.000 0.260 128 Q C -0.119 175.909 176.000 0.046 0.000 0.965 128 Q CA -0.006 55.821 55.803 0.039 0.000 0.898 128 Q CB 0.475 29.222 28.738 0.015 0.000 1.196 128 Q HN 0.203 nan 8.270 nan 0.000 0.402 129 I N 2.902 123.504 120.570 0.053 0.000 2.330 129 I HA 0.259 4.431 4.170 0.002 0.000 0.289 129 I C -0.038 176.117 176.117 0.064 0.000 1.001 129 I CA -0.163 61.171 61.300 0.057 0.000 1.193 129 I CB 1.624 39.657 38.000 0.054 0.000 1.345 129 I HN 0.496 nan 8.210 nan 0.000 0.461 130 S N 4.467 120.222 115.700 0.092 0.000 2.806 130 S HA 0.945 5.416 4.470 0.002 0.000 0.306 130 S C -1.317 173.404 174.600 0.202 0.000 1.167 130 S CA -0.485 57.808 58.200 0.156 0.000 0.847 130 S CB 1.988 65.319 63.200 0.218 0.000 1.216 130 S HN 0.673 nan 8.310 nan 0.000 0.532 131 A N 0.948 123.919 122.820 0.251 0.000 2.486 131 A HA 0.590 4.912 4.320 0.002 0.000 0.300 131 A C -1.465 176.229 177.584 0.184 0.000 1.048 131 A CA -0.555 51.600 52.037 0.197 0.000 0.696 131 A CB 0.904 19.923 19.000 0.032 0.000 1.278 131 A HN 0.828 nan 8.150 nan 0.000 0.405 132 W N 3.406 124.682 121.300 -0.039 0.000 2.287 132 W HA 0.464 5.125 4.660 0.002 0.000 0.313 132 W C 0.655 177.102 176.519 -0.119 0.000 1.267 132 W CA 0.329 57.560 57.345 -0.190 0.000 1.201 132 W CB 1.027 30.474 29.460 -0.022 0.000 1.196 132 W HN 1.159 nan 8.180 nan 0.000 0.536 133 G N 4.773 113.068 108.800 -0.842 0.000 3.026 133 G HA2 -0.096 3.865 3.960 0.002 0.000 0.232 133 G HA3 -0.096 3.865 3.960 0.002 0.000 0.232 133 G C -0.228 174.421 174.900 -0.419 0.000 1.241 133 G CA -0.459 44.249 45.100 -0.654 0.000 0.858 133 G HN 0.639 nan 8.290 nan 0.000 0.592 134 I N 0.643 121.112 120.570 -0.169 0.000 2.533 134 I HA 0.220 4.391 4.170 0.002 0.000 0.284 134 I C 0.600 176.715 176.117 -0.004 0.000 1.109 134 I CA 0.592 61.878 61.300 -0.022 0.000 1.412 134 I CB 0.750 38.785 38.000 0.058 0.000 1.396 134 I HN 0.568 nan 8.210 nan 0.000 0.543 135 E N 6.328 126.563 120.200 0.058 0.000 2.343 135 E HA 0.415 4.766 4.350 0.002 0.000 0.278 135 E C -1.266 175.357 176.600 0.038 0.000 0.910 135 E CA -0.826 55.626 56.400 0.087 0.000 0.757 135 E CB 1.730 31.577 29.700 0.245 0.000 1.218 135 E HN 0.435 nan 8.360 nan 0.000 0.435 136 L N 2.926 124.123 121.223 -0.043 0.000 2.485 136 L HA 0.099 4.440 4.340 0.002 0.000 0.275 136 L C 0.597 177.436 176.870 -0.051 0.000 1.207 136 L CA 0.453 55.214 54.840 -0.132 0.000 0.855 136 L CB 0.241 42.135 42.059 -0.275 0.000 1.114 136 L HN 0.559 nan 8.230 nan 0.000 0.485 137 E N 3.113 123.277 120.200 -0.061 0.000 2.383 137 E HA 0.266 4.617 4.350 0.002 0.000 0.264 137 E C -0.571 176.013 176.600 -0.026 0.000 1.050 137 E CA -0.120 56.270 56.400 -0.017 0.000 0.896 137 E CB 0.867 30.559 29.700 -0.012 0.000 0.982 137 E HN 0.433 nan 8.360 nan 0.000 0.424 138 R N 1.357 121.872 120.500 0.025 0.000 2.795 138 R HA 0.352 4.694 4.340 0.002 0.000 0.275 138 R C -1.309 175.013 176.300 0.038 0.000 0.981 138 R CA -0.848 55.265 56.100 0.021 0.000 0.917 138 R CB 1.584 31.906 30.300 0.036 0.000 1.202 138 R HN 0.402 nan 8.270 nan 0.000 0.469 139 D N 2.087 122.505 120.400 0.031 0.000 2.492 139 D HA 0.172 4.814 4.640 0.002 0.000 0.248 139 D C -0.555 175.762 176.300 0.027 0.000 1.101 139 D CA -0.438 53.582 54.000 0.033 0.000 0.840 139 D CB 1.691 42.513 40.800 0.037 0.000 1.209 139 D HN 0.400 nan 8.370 nan 0.000 0.524 140 K N 1.314 121.725 120.400 0.018 0.000 3.156 140 K HA -0.246 4.076 4.320 0.002 0.000 0.266 140 K C 0.906 177.511 176.600 0.009 0.000 0.966 140 K CA 0.686 56.978 56.287 0.007 0.000 0.719 140 K CB -1.325 31.180 32.500 0.009 0.000 1.333 140 K HN 0.956 nan 8.250 nan 0.000 0.468 141 G N -0.281 108.525 108.800 0.010 0.000 2.212 141 G HA2 -0.339 3.623 3.960 0.002 0.000 0.266 141 G HA3 -0.339 3.623 3.960 0.002 0.000 0.266 141 G C -0.099 174.815 174.900 0.022 0.000 0.978 141 G CA 0.848 45.955 45.100 0.012 0.000 0.632 141 G HN 0.536 nan 8.290 nan 0.000 0.537 142 E N 0.011 120.229 120.200 0.029 0.000 2.231 142 E HA 0.577 4.929 4.350 0.002 0.000 0.277 142 E C 0.523 177.140 176.600 0.029 0.000 0.999 142 E CA -0.858 55.569 56.400 0.045 0.000 0.827 142 E CB 1.399 31.138 29.700 0.064 0.000 1.101 142 E HN 0.281 nan 8.360 nan 0.000 0.393 143 L N 2.695 123.926 121.223 0.013 0.000 2.499 143 L HA 0.010 4.351 4.340 0.002 0.000 0.273 143 L C -0.147 176.643 176.870 -0.134 0.000 1.195 143 L CA -0.255 54.508 54.840 -0.128 0.000 0.882 143 L CB 0.287 42.177 42.059 -0.282 0.000 1.133 143 L HN 0.295 nan 8.230 nan 0.000 0.483 144 V N 4.495 124.312 119.914 -0.162 0.000 2.572 144 V HA 0.029 4.150 4.120 0.002 0.000 0.291 144 V C -0.333 175.609 176.094 -0.252 0.000 1.039 144 V CA 0.091 62.335 62.300 -0.093 0.000 1.055 144 V CB 0.246 32.041 31.823 -0.047 0.000 0.969 144 V HN 0.364 nan 8.190 nan 0.000 0.482 145 Y N 3.914 124.220 120.300 0.011 0.000 2.429 145 Y HA 0.548 5.099 4.550 0.002 0.000 0.342 145 Y C -1.513 174.399 175.900 0.018 0.000 1.004 145 Y CA -2.424 55.686 58.100 0.016 0.000 1.075 145 Y CB 1.005 39.475 38.460 0.018 0.000 1.214 145 Y HN 0.545 nan 8.280 nan 0.000 0.455 146 P HA 0.105 nan 4.420 nan 0.000 0.266 146 P C -0.662 176.664 177.300 0.043 0.000 1.195 146 P CA -0.258 62.942 63.100 0.166 0.000 0.768 146 P CB 0.569 32.342 31.700 0.122 0.000 0.838 147 L N 1.654 122.867 121.223 -0.017 0.000 2.578 147 L HA 0.003 4.345 4.340 0.002 0.000 0.279 147 L C 0.222 177.031 176.870 -0.101 0.000 1.227 147 L CA 0.783 55.498 54.840 -0.208 0.000 0.900 147 L CB -0.082 41.848 42.059 -0.215 0.000 1.144 147 L HN 0.428 nan 8.230 nan 0.000 0.496 148 S N 4.446 120.056 115.700 -0.149 0.000 2.653 148 S HA 0.334 4.805 4.470 0.002 0.000 0.272 148 S C -2.431 172.138 174.600 -0.051 0.000 1.221 148 S CA -1.140 57.041 58.200 -0.031 0.000 1.149 148 S CB 1.272 64.481 63.200 0.015 0.000 1.029 148 S HN 0.381 nan 8.310 nan 0.000 0.481 149 P HA 0.278 nan 4.420 nan 0.000 0.276 149 P C -0.510 176.837 177.300 0.078 0.000 1.235 149 P CA -0.119 62.991 63.100 0.017 0.000 0.772 149 P CB 1.078 32.866 31.700 0.147 0.000 0.871 150 S N 2.746 118.483 115.700 0.061 0.000 2.526 150 S HA 0.539 5.010 4.470 0.002 0.000 0.293 150 S C -1.109 173.537 174.600 0.077 0.000 1.092 150 S CA -0.763 57.481 58.200 0.074 0.000 0.980 150 S CB 0.553 63.776 63.200 0.037 0.000 1.048 150 S HN 0.329 nan 8.310 nan 0.000 0.483 151 L N 5.438 126.717 121.223 0.093 0.000 2.264 151 L HA 0.587 4.928 4.340 0.002 0.000 0.287 151 L C -0.288 176.608 176.870 0.043 0.000 1.039 151 L CA -0.026 54.853 54.840 0.066 0.000 0.829 151 L CB 0.439 42.542 42.059 0.074 0.000 1.211 151 L HN 0.651 nan 8.230 nan 0.000 0.427 152 R N 5.828 126.354 120.500 0.043 0.000 2.234 152 R HA 0.444 4.786 4.340 0.002 0.000 0.324 152 R C -0.602 175.730 176.300 0.052 0.000 1.054 152 R CA -0.557 55.543 56.100 0.000 0.000 0.912 152 R CB 0.638 30.852 30.300 -0.143 0.000 1.030 152 R HN 0.517 nan 8.270 nan 0.000 0.455 153 I N 5.557 126.145 120.570 0.030 0.000 2.371 153 I HA 0.193 4.365 4.170 0.002 0.000 0.290 153 I C 0.389 176.534 176.117 0.047 0.000 1.028 153 I CA -0.075 61.248 61.300 0.038 0.000 1.345 153 I CB 0.203 38.212 38.000 0.014 0.000 1.407 153 I HN 0.515 nan 8.210 nan 0.000 0.501 157 I N 1.494 122.034 120.570 -0.049 0.000 2.404 157 I HA 0.625 4.797 4.170 0.002 0.000 0.293 157 I C 0.427 176.554 176.117 0.017 0.000 0.992 157 I CA -0.491 60.840 61.300 0.052 0.000 1.149 157 I CB 1.601 39.752 38.000 0.251 0.000 1.315 157 I HN 0.614 nan 8.210 nan 0.000 0.446 158 S N 5.763 121.467 115.700 0.008 0.000 2.569 158 S HA 0.878 5.350 4.470 0.002 0.000 0.280 158 S C -0.659 173.960 174.600 0.031 0.000 1.111 158 S CA -0.667 57.537 58.200 0.006 0.000 0.887 158 S CB 2.347 65.544 63.200 -0.006 0.000 1.095 158 S HN 0.506 nan 8.310 nan 0.000 0.476 159 V N -0.776 119.153 119.914 0.025 0.000 2.735 159 V HA 0.682 4.804 4.120 0.002 0.000 0.310 159 V C -0.119 175.994 176.094 0.031 0.000 1.061 159 V CA -0.944 61.387 62.300 0.051 0.000 0.913 159 V CB 0.444 32.304 31.823 0.062 0.000 1.005 159 V HN 1.122 nan 8.190 nan 0.000 0.428 160 N N 2.270 120.995 118.700 0.043 0.000 2.725 160 N HA -0.194 4.548 4.740 0.002 0.000 0.249 160 N C -0.304 175.216 175.510 0.017 0.000 1.103 160 N CA 0.810 53.877 53.050 0.028 0.000 0.707 160 N CB -1.102 37.397 38.487 0.020 0.000 1.043 160 N HN 1.054 nan 8.380 nan 0.000 0.553 161 D N -3.106 117.305 120.400 0.018 0.000 3.012 161 D HA -0.155 4.486 4.640 0.002 0.000 0.222 161 D C -0.672 175.628 176.300 0.001 0.000 1.167 161 D CA 1.018 55.024 54.000 0.010 0.000 0.854 161 D CB -1.297 39.509 40.800 0.009 0.000 1.107 161 D HN 0.308 nan 8.370 nan 0.000 0.421 162 V N 0.564 120.477 119.914 -0.002 0.000 2.409 162 V HA 0.270 4.391 4.120 0.002 0.000 0.291 162 V C 0.834 176.916 176.094 -0.021 0.000 1.020 162 V CA -0.905 61.388 62.300 -0.011 0.000 0.848 162 V CB 2.003 33.819 31.823 -0.011 0.000 0.990 162 V HN 0.052 nan 8.190 nan 0.000 0.430 163 R N 3.456 123.934 120.500 -0.037 0.000 2.449 163 R HA 0.127 4.468 4.340 0.002 0.000 0.296 163 R C 0.713 176.978 176.300 -0.059 0.000 1.047 163 R CA -0.076 55.979 56.100 -0.075 0.000 1.018 163 R CB 0.602 30.826 30.300 -0.127 0.000 0.962 163 R HN 0.648 nan 8.270 nan 0.000 0.428 164 Q N 2.353 122.140 119.800 -0.021 0.000 2.376 164 Q HA 0.222 4.563 4.340 0.002 0.000 0.206 164 Q C 0.636 176.732 176.000 0.160 0.000 0.921 164 Q CA 0.885 56.737 55.803 0.082 0.000 0.911 164 Q CB 1.411 30.216 28.738 0.111 0.000 1.032 164 Q HN 0.954 nan 8.270 nan 0.000 0.510 165 G N -0.639 108.095 108.800 -0.111 0.000 2.373 165 G HA2 0.120 4.082 3.960 0.002 0.000 0.250 165 G HA3 0.120 4.082 3.960 0.002 0.000 0.250 165 G C -1.956 172.379 174.900 -0.942 0.000 1.304 165 G CA -0.924 43.843 45.100 -0.554 0.000 0.948 165 G HN 0.015 nan 8.290 nan 0.000 0.474 166 Y N -0.438 119.457 120.300 -0.675 0.000 2.354 166 Y HA 0.618 5.169 4.550 0.002 0.000 0.330 166 Y C 0.007 175.697 175.900 -0.349 0.000 1.011 166 Y CA -0.701 57.206 58.100 -0.321 0.000 1.099 166 Y CB 2.048 40.433 38.460 -0.125 0.000 1.179 166 Y HN 0.622 nan 8.280 nan 0.000 0.442 167 L N 4.803 126.087 121.223 0.102 0.000 2.367 167 L HA 0.696 5.037 4.340 0.002 0.000 0.275 167 L C -1.008 175.895 176.870 0.056 0.000 1.129 167 L CA -0.179 54.758 54.840 0.162 0.000 0.839 167 L CB 0.554 42.720 42.059 0.179 0.000 1.133 167 L HN 0.425 nan 8.230 nan 0.000 0.453 168 V N 6.453 126.362 119.914 -0.009 0.000 2.525 168 V HA 0.436 4.558 4.120 0.002 0.000 0.299 168 V C -0.645 175.365 176.094 -0.138 0.000 1.034 168 V CA -0.526 61.755 62.300 -0.033 0.000 0.863 168 V CB 1.545 33.385 31.823 0.029 0.000 0.999 168 V HN 0.576 nan 8.190 nan 0.000 0.423 169 L N 4.226 125.360 121.223 -0.148 0.000 2.305 169 L HA 0.508 4.850 4.340 0.002 0.000 0.284 169 L C 0.347 177.209 176.870 -0.013 0.000 1.013 169 L CA -0.130 54.598 54.840 -0.187 0.000 0.819 169 L CB 1.259 43.087 42.059 -0.384 0.000 1.227 169 L HN 0.520 nan 8.230 nan 0.000 0.417 170 N N 2.534 121.255 118.700 0.036 0.000 2.469 170 N HA 0.279 5.020 4.740 0.002 0.000 0.239 170 N C -0.947 174.668 175.510 0.174 0.000 1.053 170 N CA -0.272 52.819 53.050 0.068 0.000 0.937 170 N CB 1.483 39.988 38.487 0.031 0.000 1.163 170 N HN 0.258 nan 8.380 nan 0.000 0.509 171 V N 1.953 121.966 119.914 0.165 0.000 2.509 171 V HA 0.104 4.226 4.120 0.002 0.000 0.284 171 V C 0.275 176.450 176.094 0.136 0.000 1.047 171 V CA -0.381 61.999 62.300 0.134 0.000 0.952 171 V CB 1.639 33.529 31.823 0.112 0.000 0.988 171 V HN 0.544 nan 8.190 nan 0.000 0.469 172 D N 4.345 124.830 120.400 0.140 0.000 2.464 172 D HA 0.261 4.903 4.640 0.002 0.000 0.243 172 D C 0.750 177.176 176.300 0.210 0.000 1.104 172 D CA -0.460 53.643 54.000 0.171 0.000 0.883 172 D CB 0.973 41.877 40.800 0.173 0.000 1.050 172 D HN 0.207 nan 8.370 nan 0.000 0.524 173 I N 2.329 123.020 120.570 0.203 0.000 2.315 173 I HA -0.142 4.029 4.170 0.002 0.000 0.248 173 I C 2.011 178.239 176.117 0.185 0.000 1.117 173 I CA 0.768 62.195 61.300 0.211 0.000 1.404 173 I CB -0.809 37.317 38.000 0.211 0.000 1.071 173 I HN 0.450 nan 8.210 nan 0.000 0.419 174 E N 1.086 121.407 120.200 0.202 0.000 2.038 174 E HA -0.305 4.046 4.350 0.002 0.000 0.195 174 E C 2.343 179.018 176.600 0.125 0.000 1.000 174 E CA 1.727 58.246 56.400 0.198 0.000 0.803 174 E CB -0.685 29.168 29.700 0.254 0.000 0.750 174 E HN 0.476 nan 8.360 nan 0.000 0.448 175 Y N -0.038 120.236 120.300 -0.044 0.000 2.128 175 Y HA -0.215 4.336 4.550 0.002 0.000 0.284 175 Y C 2.002 177.753 175.900 -0.248 0.000 1.154 175 Y CA 1.791 59.655 58.100 -0.394 0.000 1.149 175 Y CB -0.503 37.626 38.460 -0.552 0.000 0.976 175 Y HN 0.197 nan 8.280 nan 0.000 0.505 176 L N 0.273 121.430 121.223 -0.110 0.000 2.056 176 L HA -0.178 4.164 4.340 0.002 0.000 0.207 176 L C 2.825 179.583 176.870 -0.186 0.000 1.078 176 L CA 2.217 56.944 54.840 -0.189 0.000 0.749 176 L CB -1.336 40.742 42.059 0.030 0.000 0.901 176 L HN 0.519 nan 8.230 nan 0.000 0.433 177 S N -1.923 113.762 115.700 -0.025 0.000 2.368 177 S HA -0.187 4.285 4.470 0.002 0.000 0.224 177 S C 2.172 176.766 174.600 -0.011 0.000 1.029 177 S CA 1.184 59.412 58.200 0.046 0.000 0.988 177 S CB -1.081 62.189 63.200 0.116 0.000 0.838 177 S HN 0.555 nan 8.310 nan 0.000 0.462 178 S N 1.210 116.870 115.700 -0.066 0.000 2.442 178 S HA -0.001 4.470 4.470 0.002 0.000 0.236 178 S C 1.725 176.237 174.600 -0.147 0.000 1.007 178 S CA 0.917 59.077 58.200 -0.066 0.000 0.965 178 S CB -0.545 62.623 63.200 -0.054 0.000 0.773 178 S HN 0.431 nan 8.310 nan 0.000 0.504 179 L N 0.026 121.064 121.223 -0.307 0.000 2.168 179 L HA 0.436 4.777 4.340 0.002 0.000 0.203 179 L C 2.021 178.780 176.870 -0.185 0.000 1.078 179 L CA 1.266 55.908 54.840 -0.329 0.000 0.780 179 L CB -0.084 41.626 42.059 -0.581 0.000 0.939 179 L HN 0.348 nan 8.230 nan 0.000 0.451 180 L N -1.394 119.725 121.223 -0.173 0.000 2.609 180 L HA 0.186 4.527 4.340 0.002 0.000 0.230 180 L C 1.321 178.197 176.870 0.010 0.000 1.087 180 L CA -0.050 54.713 54.840 -0.129 0.000 0.874 180 L CB -0.195 41.658 42.059 -0.343 0.000 1.114 180 L HN 0.167 nan 8.230 nan 0.000 0.488 181 N N -0.636 118.104 118.700 0.067 0.000 2.392 181 N HA -0.029 4.712 4.740 0.002 0.000 0.177 181 N C -0.222 175.382 175.510 0.156 0.000 1.066 181 N CA 0.376 53.512 53.050 0.143 0.000 0.895 181 N CB 0.254 38.847 38.487 0.177 0.000 0.988 181 N HN 0.169 nan 8.380 nan 0.000 0.457 182 Y N 0.301 120.595 120.300 -0.010 0.000 2.352 182 Y HA 0.537 5.088 4.550 0.002 0.000 0.339 182 Y C -0.582 175.257 175.900 -0.101 0.000 0.992 182 Y CA -1.112 56.925 58.100 -0.105 0.000 1.100 182 Y CB 1.359 39.741 38.460 -0.130 0.000 1.192 182 Y HN -0.296 nan 8.280 nan 0.000 0.458 183 S N 7.526 122.673 115.700 -0.921 0.000 2.519 183 S HA 0.391 4.862 4.470 0.002 0.000 0.309 183 S C -2.109 171.829 174.600 -1.104 0.000 1.100 183 S CA -1.782 55.972 58.200 -0.742 0.000 1.059 183 S CB 1.436 64.349 63.200 -0.478 0.000 1.008 183 S HN 0.615 nan 8.310 nan 0.000 0.478 184 P HA 0.001 nan 4.420 nan 0.000 0.222 184 P C 1.331 178.444 177.300 -0.313 0.000 1.153 184 P CA 0.336 63.195 63.100 -0.402 0.000 0.798 184 P CB 0.199 31.845 31.700 -0.090 0.000 0.796 185 V N -0.248 119.476 119.914 -0.317 0.000 2.379 185 V HA -0.054 4.067 4.120 0.002 0.000 0.243 185 V C 2.370 178.289 176.094 -0.292 0.000 1.035 185 V CA 1.550 63.703 62.300 -0.246 0.000 1.035 185 V CB -0.503 31.204 31.823 -0.193 0.000 0.673 185 V HN -0.062 nan 8.190 nan 0.000 0.457 186 R N -0.578 119.697 120.500 -0.375 0.000 2.200 186 R HA -0.009 4.333 4.340 0.002 0.000 0.208 186 R C 0.839 176.709 176.300 -0.716 0.000 1.033 186 R CA 0.877 56.684 56.100 -0.488 0.000 1.000 186 R CB 0.004 30.082 30.300 -0.369 0.000 0.906 186 R HN 0.644 nan 8.270 nan 0.000 0.462 187 D N -1.338 118.704 120.400 -0.598 0.000 2.775 187 D HA -0.183 4.459 4.640 0.002 0.000 0.235 187 D C -1.406 174.667 176.300 -0.378 0.000 1.120 187 D CA 0.510 54.244 54.000 -0.443 0.000 0.708 187 D CB -1.179 39.488 40.800 -0.223 0.000 1.084 187 D HN -0.004 nan 8.370 nan 0.000 0.434 188 F N 0.294 120.109 119.950 -0.226 0.000 2.450 188 F HA 0.512 5.041 4.527 0.003 0.000 0.332 188 F C 0.856 176.614 175.800 -0.070 0.000 1.093 188 F CA -0.648 57.313 58.000 -0.065 0.000 1.003 188 F CB 1.439 40.406 39.000 -0.056 0.000 1.151 188 F HN -0.025 nan 8.300 nan 0.000 0.474 189 H N 2.939 122.259 119.070 0.417 0.000 2.623 189 H HA 0.445 5.003 4.556 0.003 0.000 0.299 189 H C -0.407 175.059 175.328 0.229 0.000 1.052 189 H CA -0.299 55.946 56.048 0.329 0.000 1.231 189 H CB 0.653 30.564 29.762 0.249 0.000 1.389 189 H HN 0.413 nan 8.280 nan 0.000 0.469 190 I N 3.176 123.906 120.570 0.267 0.000 2.416 190 I HA 0.052 4.224 4.170 0.002 0.000 0.288 190 I C 0.353 176.584 176.117 0.191 0.000 1.051 190 I CA 0.120 61.530 61.300 0.184 0.000 1.375 190 I CB 0.614 38.694 38.000 0.133 0.000 1.407 190 I HN 0.554 nan 8.210 nan 0.000 0.516 191 E N 6.349 126.659 120.200 0.183 0.000 2.248 191 E HA 0.509 4.860 4.350 0.002 0.000 0.272 191 E C -1.059 175.601 176.600 0.100 0.000 1.008 191 E CA -0.779 55.737 56.400 0.193 0.000 0.856 191 E CB 1.702 31.596 29.700 0.322 0.000 1.120 191 E HN 0.428 nan 8.360 nan 0.000 0.397 192 L N 2.391 123.661 121.223 0.078 0.000 2.272 192 L HA 0.401 4.742 4.340 0.002 0.000 0.289 192 L C -0.786 176.056 176.870 -0.047 0.000 1.032 192 L CA -0.853 53.982 54.840 -0.009 0.000 0.810 192 L CB 1.088 43.136 42.059 -0.018 0.000 1.205 192 L HN 0.206 nan 8.230 nan 0.000 0.422 193 V N 3.371 123.221 119.914 -0.106 0.000 2.495 193 V HA 0.319 4.440 4.120 0.002 0.000 0.298 193 V C 0.186 176.277 176.094 -0.005 0.000 1.031 193 V CA -0.891 61.305 62.300 -0.173 0.000 0.871 193 V CB 1.979 33.599 31.823 -0.340 0.000 0.988 193 V HN 0.636 nan 8.190 nan 0.000 0.432 194 K N 1.703 122.109 120.400 0.010 0.000 2.219 194 K HA 0.156 4.477 4.320 0.002 0.000 0.258 194 K C 1.560 178.225 176.600 0.109 0.000 1.008 194 K CA 0.079 56.386 56.287 0.032 0.000 0.928 194 K CB 0.469 32.980 32.500 0.018 0.000 0.983 194 K HN 0.934 nan 8.250 nan 0.000 0.484 195 H N 0.641 119.773 119.070 0.103 0.000 2.431 195 H HA -0.190 4.368 4.556 0.002 0.000 0.297 195 H C 1.363 176.894 175.328 0.337 0.000 1.115 195 H CA 1.971 58.139 56.048 0.201 0.000 1.277 195 H CB 0.034 29.824 29.762 0.045 0.000 1.372 195 H HN 0.496 nan 8.280 nan 0.000 0.516 196 K N 0.077 120.095 120.400 -0.636 0.000 2.152 196 K HA -0.052 4.269 4.320 0.002 0.000 0.206 196 K C 1.924 178.379 176.600 -0.243 0.000 1.048 196 K CA 1.540 57.630 56.287 -0.327 0.000 0.933 196 K CB -0.478 31.956 32.500 -0.111 0.000 0.721 196 K HN 0.725 nan 8.250 nan 0.000 0.447 197 G N -1.939 106.701 108.800 -0.267 0.000 2.213 197 G HA2 -0.242 3.719 3.960 0.002 0.000 0.236 197 G HA3 -0.242 3.719 3.960 0.002 0.000 0.236 197 G C 0.078 174.616 174.900 -0.604 0.000 0.991 197 G CA 0.067 44.688 45.100 -0.799 0.000 0.629 197 G HN 0.156 nan 8.290 nan 0.000 0.517 198 F N 0.562 120.429 119.950 -0.139 0.000 2.382 198 F HA 0.665 5.193 4.527 0.002 0.000 0.331 198 F C 0.856 176.651 175.800 -0.009 0.000 1.121 198 F CA -0.782 57.221 58.000 0.006 0.000 1.183 198 F CB 0.454 39.479 39.000 0.042 0.000 1.207 198 F HN 0.058 nan 8.300 nan 0.000 0.555 199 Y N 2.093 122.507 120.300 0.190 0.000 2.304 199 Y HA 0.290 4.842 4.550 0.002 0.000 0.328 199 Y C 0.972 176.877 175.900 0.008 0.000 1.123 199 Y CA -0.115 58.027 58.100 0.070 0.000 1.218 199 Y CB 0.862 39.319 38.460 -0.005 0.000 1.207 199 Y HN 0.499 nan 8.280 nan 0.000 0.495 200 I N 1.361 122.022 120.570 0.152 0.000 3.718 200 I HA 0.290 4.461 4.170 0.002 0.000 0.297 200 I C 0.427 176.626 176.117 0.136 0.000 1.220 200 I CA 0.196 61.598 61.300 0.170 0.000 1.381 200 I CB 0.539 38.629 38.000 0.149 0.000 1.238 200 I HN 0.606 nan 8.210 nan 0.000 0.448 201 A N -0.400 122.490 122.820 0.117 0.000 2.549 201 A HA 0.805 5.126 4.320 0.002 0.000 0.297 201 A C -0.726 176.933 177.584 0.126 0.000 1.061 201 A CA -0.350 51.752 52.037 0.107 0.000 0.690 201 A CB 1.939 21.016 19.000 0.127 0.000 1.287 201 A HN -0.036 nan 8.150 nan 0.000 0.402 202 S N 0.971 116.719 115.700 0.080 0.000 2.608 202 S HA 0.571 5.043 4.470 0.002 0.000 0.285 202 S C -2.575 172.032 174.600 0.012 0.000 1.108 202 S CA -0.403 57.838 58.200 0.068 0.000 0.858 202 S CB 1.203 64.410 63.200 0.011 0.000 1.077 202 S HN 0.383 nan 8.310 nan 0.000 0.450 203 P HA 0.054 nan 4.420 nan 0.000 0.222 203 P C -0.185 177.054 177.300 -0.101 0.000 1.147 203 P CA 0.855 63.914 63.100 -0.068 0.000 0.790 203 P CB -0.140 31.442 31.700 -0.196 0.000 0.780 204 D N 0.119 120.442 120.400 -0.128 0.000 2.441 204 D HA 0.025 4.667 4.640 0.002 0.000 0.221 204 D C 1.129 177.299 176.300 -0.217 0.000 1.156 204 D CA -0.339 53.554 54.000 -0.179 0.000 0.896 204 D CB 0.633 41.295 40.800 -0.228 0.000 1.028 204 D HN 0.008 nan 8.370 nan 0.000 0.509 205 E N 1.527 121.633 120.200 -0.156 0.000 2.204 205 E HA -0.208 4.143 4.350 0.002 0.000 0.195 205 E C 1.476 177.948 176.600 -0.212 0.000 0.990 205 E CA 1.465 57.780 56.400 -0.141 0.000 0.821 205 E CB -0.481 29.196 29.700 -0.039 0.000 0.750 205 E HN 0.281 nan 8.360 nan 0.000 0.477 206 S N 0.660 116.208 115.700 -0.252 0.000 2.515 206 S HA -0.116 4.356 4.470 0.002 0.000 0.231 206 S C 1.835 176.073 174.600 -0.603 0.000 0.987 206 S CA 0.576 58.604 58.200 -0.285 0.000 0.936 206 S CB -0.465 62.609 63.200 -0.210 0.000 0.766 206 S HN 0.561 nan 8.310 nan 0.000 0.528 207 R N 0.454 120.464 120.500 -0.818 0.000 2.334 207 R HA 0.390 4.731 4.340 0.002 0.000 0.216 207 R C 0.146 176.145 176.300 -0.501 0.000 0.905 207 R CA -0.270 55.113 56.100 -1.195 0.000 1.064 207 R CB -0.373 29.122 30.300 -1.342 0.000 1.046 207 R HN 0.324 nan 8.270 nan 0.000 0.508 208 L N 2.198 123.157 121.223 -0.440 0.000 2.397 208 L HA 0.161 4.502 4.340 0.002 0.000 0.271 208 L C -0.359 176.273 176.870 -0.396 0.000 1.148 208 L CA -0.561 53.913 54.840 -0.610 0.000 0.825 208 L CB 0.151 41.489 42.059 -1.202 0.000 1.117 208 L HN 0.275 nan 8.230 nan 0.000 0.456 209 Y N 0.410 120.791 120.300 0.134 0.000 3.892 209 Y HA -0.194 4.358 4.550 0.002 0.000 0.231 209 Y C 1.523 177.405 175.900 -0.030 0.000 1.266 209 Y CA 0.481 58.611 58.100 0.050 0.000 1.856 209 Y CB -2.438 36.033 38.460 0.019 0.000 1.578 209 Y HN 0.771 nan 8.280 nan 0.000 0.669 210 G N 0.349 109.227 108.800 0.129 0.000 2.625 210 G HA2 -0.158 3.804 3.960 0.002 0.000 0.214 210 G HA3 -0.158 3.804 3.960 0.002 0.000 0.214 210 G C 1.186 175.689 174.900 -0.662 0.000 1.132 210 G CA 0.944 46.065 45.100 0.036 0.000 0.782 210 G HN 0.600 nan 8.290 nan 0.000 0.538 211 D N 0.145 119.885 120.400 -1.101 0.000 2.305 211 D HA -0.004 4.637 4.640 0.002 0.000 0.206 211 D C 1.917 177.996 176.300 -0.369 0.000 0.974 211 D CA 0.190 53.556 54.000 -1.058 0.000 0.871 211 D CB 0.144 40.388 40.800 -0.927 0.000 0.947 211 D HN 0.327 nan 8.370 nan 0.000 0.516 212 I N 0.220 120.674 120.570 -0.194 0.000 3.366 212 I HA 0.099 4.270 4.170 0.002 0.000 0.267 212 I C 0.649 176.758 176.117 -0.012 0.000 1.149 212 I CA -0.153 61.105 61.300 -0.069 0.000 1.436 212 I CB -0.164 37.812 38.000 -0.039 0.000 1.379 212 I HN -0.119 nan 8.210 nan 0.000 0.460 213 I N 5.126 125.719 120.570 0.038 0.000 2.396 213 I HA 0.189 4.360 4.170 0.002 0.000 0.289 213 I C -1.958 174.196 176.117 0.061 0.000 1.056 213 I CA -2.378 58.971 61.300 0.082 0.000 1.365 213 I CB -0.321 37.771 38.000 0.153 0.000 1.407 213 I HN -0.054 nan 8.210 nan 0.000 0.509 214 P HA 0.065 nan 4.420 nan 0.000 0.270 214 P C 0.062 177.400 177.300 0.064 0.000 1.223 214 P CA 0.189 63.316 63.100 0.044 0.000 0.785 214 P CB 0.634 32.357 31.700 0.038 0.000 0.923 215 E N -0.451 119.780 120.200 0.052 0.000 3.927 215 E HA -0.206 4.146 4.350 0.002 0.000 0.330 215 E C 0.395 177.057 176.600 0.102 0.000 0.751 215 E CA 0.846 57.280 56.400 0.056 0.000 1.254 215 E CB -1.836 27.901 29.700 0.060 0.000 1.643 215 E HN 0.649 nan 8.360 nan 0.000 0.430 216 R N -0.262 120.319 120.500 0.135 0.000 2.572 216 R HA 0.160 4.501 4.340 0.002 0.000 0.370 216 R C 1.730 178.170 176.300 0.233 0.000 1.005 216 R CA 0.730 56.993 56.100 0.271 0.000 1.146 216 R CB 0.410 30.901 30.300 0.318 0.000 1.390 216 R HN 0.192 nan 8.270 nan 0.000 0.553 217 S N 1.202 116.977 115.700 0.125 0.000 2.419 217 S HA -0.220 4.251 4.470 0.002 0.000 0.233 217 S C 1.910 176.602 174.600 0.153 0.000 1.016 217 S CA 0.931 59.249 58.200 0.197 0.000 0.974 217 S CB -0.048 63.214 63.200 0.102 0.000 0.786 217 S HN 0.340 nan 8.310 nan 0.000 0.492 218 Q N 0.719 120.465 119.800 -0.090 0.000 2.435 218 Q HA 0.052 4.394 4.340 0.002 0.000 0.207 218 Q C -0.118 175.684 176.000 -0.331 0.000 0.956 218 Q CA 0.521 56.159 55.803 -0.275 0.000 0.917 218 Q CB -0.750 27.720 28.738 -0.447 0.000 0.997 218 Q HN 0.592 nan 8.270 nan 0.000 0.497 219 F N 2.906 122.880 119.950 0.040 0.000 2.640 219 F HA 0.300 4.829 4.527 0.003 0.000 0.354 219 F C 0.251 176.116 175.800 0.108 0.000 1.213 219 F CA -0.607 57.406 58.000 0.021 0.000 1.314 219 F CB -0.260 38.732 39.000 -0.015 0.000 1.679 219 F HN 0.027 nan 8.300 nan 0.000 0.622 220 N N 1.011 119.712 118.700 0.002 0.000 2.399 220 N HA 0.068 4.809 4.740 0.002 0.000 0.284 220 N C 0.747 176.080 175.510 -0.295 0.000 1.025 220 N CA -0.444 52.398 53.050 -0.346 0.000 0.885 220 N CB 0.779 38.781 38.487 -0.808 0.000 1.339 220 N HN 0.317 nan 8.380 nan 0.000 0.487 221 F N 3.194 122.889 119.950 -0.424 0.000 2.147 221 F HA -0.292 4.236 4.527 0.002 0.000 0.301 221 F C 2.427 177.930 175.800 -0.495 0.000 1.084 221 F CA 2.344 60.139 58.000 -0.342 0.000 1.268 221 F CB 0.184 38.926 39.000 -0.430 0.000 1.009 221 F HN 0.644 nan 8.300 nan 0.000 0.486 222 S N -0.389 114.826 115.700 -0.807 0.000 2.402 222 S HA -0.116 4.355 4.470 0.002 0.000 0.229 222 S C 1.011 175.396 174.600 -0.358 0.000 1.021 222 S CA 0.570 58.361 58.200 -0.682 0.000 0.974 222 S CB -0.661 62.000 63.200 -0.899 0.000 0.800 222 S HN 0.296 nan 8.310 nan 0.000 0.484 226 P HA -0.143 nan 4.420 nan 0.000 0.219 226 P C 0.572 177.953 177.300 0.135 0.000 1.146 226 P CA 1.728 64.865 63.100 0.063 0.000 0.808 226 P CB 0.584 32.282 31.700 -0.004 0.000 0.779 227 D N -1.304 119.167 120.400 0.119 0.000 2.360 227 D HA 0.150 4.791 4.640 0.002 0.000 0.210 227 D C 1.897 178.268 176.300 0.118 0.000 1.047 227 D CA 0.219 54.279 54.000 0.100 0.000 0.854 227 D CB 0.394 41.233 40.800 0.065 0.000 0.936 227 D HN 0.267 nan 8.370 nan 0.000 0.514 228 I N -0.184 120.504 120.570 0.196 0.000 2.867 228 I HA -0.055 4.117 4.170 0.002 0.000 0.265 228 I C 2.420 178.645 176.117 0.181 0.000 1.162 228 I CA 0.025 61.443 61.300 0.197 0.000 1.471 228 I CB 0.107 38.268 38.000 0.269 0.000 1.123 228 I HN 0.113 nan 8.210 nan 0.000 0.440 229 W N 3.989 125.372 121.300 0.139 0.000 2.304 229 W HA -0.211 4.450 4.660 0.002 0.000 0.315 229 W C -0.962 175.443 176.519 -0.189 0.000 1.233 229 W CA 1.911 59.270 57.345 0.023 0.000 1.261 229 W CB -1.263 28.262 29.460 0.109 0.000 1.150 229 W HN 0.061 nan 8.180 nan 0.000 0.494 230 P HA -0.189 nan 4.420 nan 0.000 0.216 230 P C 1.589 178.657 177.300 -0.386 0.000 1.150 230 P CA 1.874 64.781 63.100 -0.321 0.000 0.837 230 P CB -0.278 31.343 31.700 -0.131 0.000 0.786 231 R N -0.458 119.830 120.500 -0.353 0.000 2.081 231 R HA -0.058 4.283 4.340 0.002 0.000 0.235 231 R C 2.157 178.020 176.300 -0.728 0.000 1.131 231 R CA 1.113 56.969 56.100 -0.406 0.000 0.960 231 R CB -1.859 28.274 30.300 -0.279 0.000 0.856 231 R HN 0.185 nan 8.270 nan 0.000 0.436 232 V N 0.788 120.047 119.914 -1.092 0.000 2.307 232 V HA -0.169 3.952 4.120 0.002 0.000 0.245 232 V C 2.578 178.055 176.094 -1.029 0.000 1.045 232 V CA 1.500 63.075 62.300 -1.208 0.000 1.024 232 V CB -0.556 30.487 31.823 -1.300 0.000 0.651 232 V HN 0.011 nan 8.190 nan 0.000 0.449 233 V N 1.315 120.529 119.914 -1.167 0.000 2.568 233 V HA -0.228 3.894 4.120 0.002 0.000 0.253 233 V C 2.618 178.457 176.094 -0.425 0.000 1.072 233 V CA 2.128 63.897 62.300 -0.885 0.000 1.084 233 V CB -0.999 30.245 31.823 -0.964 0.000 0.676 233 V HN 0.772 nan 8.190 nan 0.000 0.469 234 S N -0.777 114.703 115.700 -0.366 0.000 2.515 234 S HA -0.153 4.318 4.470 0.002 0.000 0.231 234 S C 1.034 175.562 174.600 -0.120 0.000 0.987 234 S CA 1.018 59.098 58.200 -0.200 0.000 0.936 234 S CB -0.284 62.818 63.200 -0.164 0.000 0.766 234 S HN 0.733 nan 8.310 nan 0.000 0.528 235 E N -0.911 119.218 120.200 -0.118 0.000 4.028 235 E HA -0.217 4.135 4.350 0.002 0.000 0.343 235 E C -0.000 176.609 176.600 0.016 0.000 0.700 235 E CA 0.745 57.133 56.400 -0.020 0.000 1.288 235 E CB -1.525 28.168 29.700 -0.012 0.000 1.677 235 E HN 0.761 nan 8.360 nan 0.000 0.424 236 Q N 0.161 119.974 119.800 0.022 0.000 2.340 236 Q HA 0.485 4.826 4.340 0.002 0.000 0.249 236 Q C -0.287 175.799 176.000 0.143 0.000 0.957 236 Q CA 0.340 56.179 55.803 0.060 0.000 0.882 236 Q CB 0.982 29.749 28.738 0.047 0.000 1.235 236 Q HN 0.256 nan 8.270 nan 0.000 0.439 237 A N 2.240 125.095 122.820 0.057 0.000 2.354 237 A HA 0.633 4.955 4.320 0.002 0.000 0.281 237 A C 0.108 177.613 177.584 -0.132 0.000 1.174 237 A CA 0.619 52.648 52.037 -0.014 0.000 0.828 237 A CB 0.259 19.233 19.000 -0.042 0.000 1.099 237 A HN 0.824 nan 8.150 nan 0.000 0.516 238 G N 0.595 109.107 108.800 -0.480 0.000 2.570 238 G HA2 0.633 4.594 3.960 0.002 0.000 0.310 238 G HA3 0.633 4.594 3.960 0.002 0.000 0.310 238 G C -1.137 173.100 174.900 -1.105 0.000 1.266 238 G CA 0.131 44.880 45.100 -0.584 0.000 0.825 238 G HN 1.630 nan 8.290 nan 0.000 0.483 239 Y N -2.024 117.825 120.300 -0.750 0.000 2.670 239 Y HA 0.870 5.421 4.550 0.003 0.000 0.334 239 Y C -0.559 175.309 175.900 -0.052 0.000 1.185 239 Y CA -1.083 56.672 58.100 -0.575 0.000 1.053 239 Y CB 1.589 39.850 38.460 -0.332 0.000 1.298 239 Y HN 0.968 nan 8.280 nan 0.000 0.459 240 S N 0.730 116.609 115.700 0.299 0.000 2.541 240 S HA 0.557 5.028 4.470 0.002 0.000 0.271 240 S C -2.587 172.259 174.600 0.410 0.000 1.133 240 S CA -0.515 57.850 58.200 0.276 0.000 0.876 240 S CB 1.219 64.574 63.200 0.258 0.000 1.105 240 S HN 0.832 nan 8.310 nan 0.000 0.470 241 Y N 3.112 123.540 120.300 0.213 0.000 2.326 241 Y HA 0.467 5.018 4.550 0.003 0.000 0.329 241 Y C 0.626 176.608 175.900 0.137 0.000 0.973 241 Y CA -0.760 57.447 58.100 0.177 0.000 1.162 241 Y CB 1.681 40.248 38.460 0.179 0.000 1.147 241 Y HN 0.642 nan 8.280 nan 0.000 0.456 242 S N 2.721 118.239 115.700 -0.304 0.000 2.634 242 S HA 0.318 4.790 4.470 0.002 0.000 0.221 242 S C 1.461 175.794 174.600 -0.445 0.000 0.952 242 S CA 0.257 58.314 58.200 -0.240 0.000 0.930 242 S CB -0.313 62.883 63.200 -0.008 0.000 0.780 242 S HN 1.678 nan 8.310 nan 0.000 0.498 243 G N 1.192 109.311 108.800 -1.135 0.000 2.234 243 G HA2 -0.261 3.700 3.960 0.002 0.000 0.260 243 G HA3 -0.261 3.700 3.960 0.002 0.000 0.260 243 G C 0.782 175.475 174.900 -0.346 0.000 0.987 243 G CA 0.546 45.188 45.100 -0.765 0.000 0.625 243 G HN 0.532 nan 8.290 nan 0.000 0.532 244 E N -0.701 119.349 120.200 -0.250 0.000 2.414 244 E HA 0.159 4.510 4.350 0.002 0.000 0.208 244 E C 0.343 176.883 176.600 -0.100 0.000 0.820 244 E CA 0.286 56.642 56.400 -0.072 0.000 1.143 244 E CB 0.560 30.265 29.700 0.009 0.000 1.150 244 E HN 0.676 nan 8.360 nan 0.000 0.540 245 H N 0.202 119.322 119.070 0.082 0.000 2.717 245 H HA 0.342 4.899 4.556 0.002 0.000 0.366 245 H C -0.864 174.628 175.328 0.272 0.000 1.132 245 H CA -0.879 55.280 56.048 0.185 0.000 1.180 245 H CB 2.691 32.561 29.762 0.180 0.000 1.678 245 H HN -0.040 nan 8.280 nan 0.000 0.537 246 L N 4.359 125.847 121.223 0.442 0.000 2.275 246 L HA 0.352 4.693 4.340 0.002 0.000 0.288 246 L C -1.039 175.965 176.870 0.223 0.000 1.046 246 L CA -0.330 54.739 54.840 0.380 0.000 0.805 246 L CB 0.307 42.485 42.059 0.197 0.000 1.193 246 L HN 0.406 nan 8.230 nan 0.000 0.426 247 I N 5.399 126.093 120.570 0.206 0.000 2.389 247 I HA 0.609 4.780 4.170 0.002 0.000 0.288 247 I C 0.150 176.370 176.117 0.173 0.000 0.999 247 I CA -0.551 60.859 61.300 0.183 0.000 1.129 247 I CB 1.054 39.183 38.000 0.215 0.000 1.288 247 I HN 0.791 nan 8.210 nan 0.000 0.444 248 A N 7.139 129.976 122.820 0.028 0.000 2.340 248 A HA 0.978 5.299 4.320 0.002 0.000 0.331 248 A C -0.977 176.539 177.584 -0.113 0.000 1.140 248 A CA -0.330 51.591 52.037 -0.193 0.000 0.801 248 A CB 1.279 20.117 19.000 -0.271 0.000 1.234 248 A HN 0.595 nan 8.150 nan 0.000 0.469 249 F N -0.543 119.377 119.950 -0.049 0.000 2.654 249 F HA 0.813 5.342 4.527 0.002 0.000 0.308 249 F C -0.252 175.502 175.800 -0.076 0.000 1.108 249 F CA -0.582 57.364 58.000 -0.090 0.000 0.957 249 F CB 1.238 40.143 39.000 -0.158 0.000 1.309 249 F HN 0.840 nan 8.300 nan 0.000 0.446 250 S N 0.163 115.966 115.700 0.172 0.000 2.596 250 S HA 0.888 5.360 4.470 0.002 0.000 0.270 250 S C -1.607 173.058 174.600 0.108 0.000 1.155 250 S CA -0.769 57.496 58.200 0.110 0.000 0.827 250 S CB 1.604 64.818 63.200 0.023 0.000 1.130 250 S HN 0.883 nan 8.310 nan 0.000 0.467 251 S N 0.892 116.639 115.700 0.078 0.000 2.542 251 S HA 0.817 5.288 4.470 0.002 0.000 0.293 251 S C -0.421 174.160 174.600 -0.032 0.000 1.089 251 S CA -0.809 57.413 58.200 0.037 0.000 0.961 251 S CB 1.073 64.328 63.200 0.093 0.000 1.062 251 S HN 1.018 nan 8.310 nan 0.000 0.483 252 I N -1.280 119.235 120.570 -0.092 0.000 3.042 252 I HA 0.682 4.854 4.170 0.002 0.000 0.310 252 I C -1.346 174.737 176.117 -0.057 0.000 1.117 252 I CA -1.100 60.164 61.300 -0.060 0.000 1.003 252 I CB 1.853 39.812 38.000 -0.068 0.000 1.228 252 I HN 0.224 nan 8.210 nan 0.000 0.443 253 K N 3.354 123.756 120.400 0.003 0.000 2.293 253 K HA 0.365 4.687 4.320 0.002 0.000 0.267 253 K C -1.597 175.080 176.600 0.129 0.000 1.010 253 K CA -0.323 55.979 56.287 0.024 0.000 0.875 253 K CB 1.977 34.480 32.500 0.005 0.000 1.106 253 K HN 0.592 nan 8.250 nan 0.000 0.450 254 F N 5.011 124.928 119.950 -0.056 0.000 2.291 254 F HA 0.131 4.660 4.527 0.002 0.000 0.368 254 F C 0.929 176.734 175.800 0.007 0.000 1.085 254 F CA -0.621 57.374 58.000 -0.008 0.000 1.165 254 F CB -0.428 38.559 39.000 -0.021 0.000 1.429 254 F HN 0.462 nan 8.300 nan 0.000 0.503 255 V N 0.935 120.747 119.914 -0.170 0.000 0.558 255 V HA -0.403 3.719 4.120 0.002 0.000 0.092 255 V C 1.236 177.270 176.094 -0.099 0.000 2.022 255 V CA 1.865 64.041 62.300 -0.206 0.000 3.478 255 V CB -2.197 29.397 31.823 -0.382 0.000 0.770 255 V HN 0.921 nan 8.190 nan 0.000 0.801 256 S N 1.045 116.681 115.700 -0.106 0.000 2.606 256 S HA 0.158 4.630 4.470 0.002 0.000 0.257 256 S C 0.809 175.372 174.600 -0.062 0.000 1.327 256 S CA 0.656 58.810 58.200 -0.076 0.000 0.984 256 S CB 0.821 63.943 63.200 -0.130 0.000 0.941 256 S HN 0.604 nan 8.310 nan 0.000 0.576 257 N N -0.216 118.442 118.700 -0.070 0.000 2.416 257 N HA -0.009 4.733 4.740 0.002 0.000 0.177 257 N C 0.195 175.647 175.510 -0.097 0.000 1.036 257 N CA 0.109 53.122 53.050 -0.063 0.000 0.901 257 N CB 0.063 38.524 38.487 -0.044 0.000 0.976 257 N HN 0.708 nan 8.380 nan 0.000 0.444 258 E N 1.515 121.627 120.200 -0.147 0.000 2.373 258 E HA 0.107 4.459 4.350 0.002 0.000 0.267 258 E C -2.368 174.150 176.600 -0.136 0.000 1.032 258 E CA -1.808 54.484 56.400 -0.181 0.000 0.889 258 E CB 0.923 30.454 29.700 -0.283 0.000 0.984 258 E HN 0.171 nan 8.360 nan 0.000 0.425 259 P HA 0.071 nan 4.420 nan 0.000 0.280 259 P C -1.214 175.862 177.300 -0.374 0.000 1.244 259 P CA -0.348 62.615 63.100 -0.228 0.000 0.784 259 P CB 0.756 32.322 31.700 -0.223 0.000 0.913 260 L N 4.617 125.622 121.223 -0.363 0.000 2.322 260 L HA 0.427 4.769 4.340 0.002 0.000 0.281 260 L C -0.382 176.208 176.870 -0.466 0.000 1.014 260 L CA -0.527 54.089 54.840 -0.373 0.000 0.815 260 L CB 0.755 42.695 42.059 -0.198 0.000 1.247 260 L HN 0.364 nan 8.230 nan 0.000 0.421 261 H N 5.644 124.649 119.070 -0.108 0.000 2.488 261 H HA 0.438 4.996 4.556 0.002 0.000 0.322 261 H C -0.927 174.316 175.328 -0.141 0.000 1.078 261 H CA -0.687 55.281 56.048 -0.135 0.000 1.260 261 H CB 1.645 31.306 29.762 -0.168 0.000 1.425 261 H HN 0.371 nan 8.280 nan 0.000 0.471 262 L N 4.732 125.954 121.223 -0.001 0.000 2.282 262 L HA 0.271 4.612 4.340 0.002 0.000 0.288 262 L C -0.082 176.803 176.870 0.026 0.000 1.033 262 L CA -0.180 54.645 54.840 -0.025 0.000 0.807 262 L CB 0.883 42.912 42.059 -0.050 0.000 1.209 262 L HN 0.467 nan 8.230 nan 0.000 0.423 263 I N 5.001 125.596 120.570 0.041 0.000 2.466 263 I HA 0.394 4.566 4.170 0.002 0.000 0.289 263 I C -0.254 175.922 176.117 0.098 0.000 1.026 263 I CA -0.376 60.971 61.300 0.079 0.000 1.078 263 I CB 1.999 40.059 38.000 0.099 0.000 1.249 263 I HN 0.435 nan 8.210 nan 0.000 0.429 264 I N 5.049 125.649 120.570 0.051 0.000 2.328 264 I HA 0.213 4.385 4.170 0.002 0.000 0.287 264 I C -0.501 175.673 176.117 0.095 0.000 1.012 264 I CA -0.304 61.013 61.300 0.028 0.000 1.195 264 I CB 1.440 39.311 38.000 -0.215 0.000 1.350 264 I HN 0.433 nan 8.210 nan 0.000 0.464 265 D N 8.591 129.100 120.400 0.182 0.000 2.414 265 D HA 0.474 5.115 4.640 0.002 0.000 0.232 265 D C -1.113 175.343 176.300 0.259 0.000 1.070 265 D CA -0.199 53.928 54.000 0.212 0.000 0.839 265 D CB 1.034 41.981 40.800 0.244 0.000 1.079 265 D HN 0.318 nan 8.370 nan 0.000 0.521 266 L N 2.931 124.311 121.223 0.262 0.000 2.349 266 L HA 0.391 4.732 4.340 0.002 0.000 0.278 266 L C 0.794 177.803 176.870 0.232 0.000 0.996 266 L CA -0.874 54.114 54.840 0.248 0.000 0.825 266 L CB 1.835 44.014 42.059 0.199 0.000 1.243 266 L HN 0.380 nan 8.230 nan 0.000 0.412 267 S N 1.162 116.938 115.700 0.126 0.000 2.624 267 S HA 0.197 4.668 4.470 0.002 0.000 0.263 267 S C 0.906 175.478 174.600 -0.047 0.000 1.287 267 S CA -0.643 57.440 58.200 -0.195 0.000 0.990 267 S CB 0.832 63.892 63.200 -0.233 0.000 0.950 267 S HN 0.608 nan 8.310 nan 0.000 0.561 268 N N 2.069 120.728 118.700 -0.069 0.000 2.104 268 N HA -0.143 4.598 4.740 0.002 0.000 0.190 268 N C 1.858 177.375 175.510 0.011 0.000 1.024 268 N CA 1.681 54.743 53.050 0.020 0.000 0.853 268 N CB -0.555 37.950 38.487 0.031 0.000 1.008 268 N HN 0.848 nan 8.380 nan 0.000 0.424 269 E N 1.135 121.331 120.200 -0.006 0.000 2.077 269 E HA -0.198 4.153 4.350 0.002 0.000 0.193 269 E C 1.471 178.083 176.600 0.020 0.000 0.989 269 E CA 1.042 57.446 56.400 0.006 0.000 0.800 269 E CB -0.749 28.953 29.700 0.003 0.000 0.746 269 E HN 0.471 nan 8.360 nan 0.000 0.452 270 Q N -0.089 119.730 119.800 0.033 0.000 2.437 270 Q HA -0.016 4.326 4.340 0.002 0.000 0.210 270 Q C 1.840 177.871 176.000 0.052 0.000 0.972 270 Q CA 0.588 56.425 55.803 0.056 0.000 0.903 270 Q CB 0.009 28.804 28.738 0.095 0.000 0.967 270 Q HN 0.128 nan 8.270 nan 0.000 0.486 271 L N -1.127 120.118 121.223 0.038 0.000 2.408 271 L HA 0.155 4.497 4.340 0.002 0.000 0.215 271 L C 0.526 177.397 176.870 0.001 0.000 1.081 271 L CA 0.784 55.641 54.840 0.028 0.000 0.840 271 L CB 0.382 42.455 42.059 0.024 0.000 1.002 271 L HN -0.072 nan 8.230 nan 0.000 0.468 272 S N 0.252 115.950 115.700 -0.003 0.000 3.682 272 S HA -0.146 4.325 4.470 0.002 0.000 0.354 272 S C 0.581 175.184 174.600 0.005 0.000 1.034 272 S CA 0.338 58.540 58.200 0.003 0.000 1.084 272 S CB -1.064 62.142 63.200 0.010 0.000 0.903 272 S HN 0.329 nan 8.310 nan 0.000 0.470 273 K N 0.000 120.398 120.400 -0.003 0.000 2.780 273 K HA 0.000 4.321 4.320 0.002 0.000 0.191 273 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 273 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543