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 2jes_1_I DATA FIRST_RESID 29 DATA SEQUENCE PDTTMIQKLI DEHNPEPLLK GVRYYMCEND IEKKRRTYYD AAGQQLVDDT DATA SEQUENCE KTNNRTSHAW HKLFVDQKTQ YLVGEPVTFT SDNKTLLEYV NELADDDFDD DATA SEQUENCE ILNETVKNMS NKGIEYWHPF VDEEGEFDYV IFPAEEMIVV YXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX WGRVPIIPFK NNEEMVSDLK FYKDLIDNYD SITSSTMDSF DATA SEQUENCE SDFQQIVYVL KNYDGENPKE FTANLRYHSV IKVSGDGGVD TLRAEIPVDS DATA SEQUENCE AAKELERIQD ELYKSAQAVD NSPETIGGGA TGPALEKLYA LLDLKANMAE DATA SEQUENCE RKIRAGLRLF FWFFAEYLRN TGKGDFNPDK ELTMTFTRTR IQNDSEIVQS DATA SEQUENCE LVQGVTGGIM SKETAVARNP FVQDPEEELA RIEEEMNQY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.306 177.300 0.010 0.000 1.155 29 P CA 0.000 63.107 63.100 0.012 0.000 0.800 29 P CB 0.000 31.707 31.700 0.012 0.000 0.726 30 D N -0.958 119.447 120.400 0.008 0.000 2.228 30 D HA 0.426 5.066 4.640 -0.000 0.000 0.247 30 D C 0.117 176.421 176.300 0.006 0.000 0.995 30 D CA -0.214 53.791 54.000 0.008 0.000 0.903 30 D CB 2.300 43.105 40.800 0.008 0.000 1.205 30 D HN 0.301 nan 8.370 nan 0.000 0.459 31 T N 0.808 115.366 114.554 0.006 0.000 3.044 31 T HA -0.012 4.338 4.350 -0.000 0.000 0.255 31 T C 1.720 176.423 174.700 0.005 0.000 1.073 31 T CA 0.659 62.762 62.100 0.005 0.000 1.125 31 T CB 0.194 69.065 68.868 0.005 0.000 0.908 31 T HN 0.389 nan 8.240 nan 0.000 0.480 32 T N 3.525 118.082 114.554 0.006 0.000 2.770 32 T HA -0.017 4.333 4.350 -0.000 0.000 0.263 32 T C 2.130 176.834 174.700 0.007 0.000 1.039 32 T CA 1.118 63.222 62.100 0.007 0.000 1.142 32 T CB -0.337 68.535 68.868 0.007 0.000 0.868 32 T HN 0.385 nan 8.240 nan 0.000 0.435 33 M N 1.120 120.724 119.600 0.007 0.000 2.149 33 M HA -0.064 4.416 4.480 -0.000 0.000 0.261 33 M C 2.137 178.441 176.300 0.007 0.000 1.064 33 M CA 1.721 57.026 55.300 0.008 0.000 1.102 33 M CB -0.861 31.744 32.600 0.008 0.000 1.369 33 M HN 0.213 nan 8.290 nan 0.000 0.408 34 I N 0.933 121.505 120.570 0.004 0.000 2.118 34 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 34 I C 2.758 178.876 176.117 0.002 0.000 1.070 34 I CA 1.983 63.283 61.300 -0.000 0.000 1.327 34 I CB -0.516 37.483 38.000 -0.002 0.000 1.034 34 I HN 0.433 nan 8.210 nan 0.000 0.405 35 Q N 1.411 121.214 119.800 0.005 0.000 2.030 35 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 35 Q C 2.070 178.079 176.000 0.015 0.000 0.986 35 Q CA 1.925 57.733 55.803 0.009 0.000 0.843 35 Q CB -0.235 28.509 28.738 0.009 0.000 0.904 35 Q HN 0.276 nan 8.270 nan 0.000 0.420 36 K N -0.430 119.979 120.400 0.015 0.000 2.044 36 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 36 K C 2.131 178.748 176.600 0.028 0.000 1.049 36 K CA 1.626 57.925 56.287 0.020 0.000 0.927 36 K CB -0.343 32.168 32.500 0.017 0.000 0.713 36 K HN 0.264 nan 8.250 nan 0.000 0.443 37 L N 0.526 121.762 121.223 0.022 0.000 2.083 37 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 37 L C 2.336 179.228 176.870 0.036 0.000 1.083 37 L CA 1.122 55.977 54.840 0.025 0.000 0.752 37 L CB -0.282 41.778 42.059 0.002 0.000 0.899 37 L HN 0.241 nan 8.230 nan 0.000 0.433 38 I N -0.377 120.206 120.570 0.022 0.000 2.286 38 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 38 I C 1.858 178.021 176.117 0.077 0.000 1.104 38 I CA 1.157 62.476 61.300 0.032 0.000 1.397 38 I CB -0.187 37.818 38.000 0.008 0.000 1.072 38 I HN 0.217 nan 8.210 nan 0.000 0.417 39 D N 0.239 120.671 120.400 0.054 0.000 2.234 39 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 39 D C 2.017 178.350 176.300 0.054 0.000 0.962 39 D CA 0.725 54.754 54.000 0.049 0.000 0.855 39 D CB -0.149 40.669 40.800 0.030 0.000 0.951 39 D HN 0.351 nan 8.370 nan 0.000 0.500 40 E N 0.281 120.519 120.200 0.063 0.000 2.216 40 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 40 E C 0.262 176.909 176.600 0.079 0.000 0.988 40 E CA 0.126 56.560 56.400 0.057 0.000 0.834 40 E CB 0.042 29.772 29.700 0.050 0.000 0.772 40 E HN 0.295 nan 8.360 nan 0.000 0.479 41 H N 1.669 120.744 119.070 0.009 0.000 2.815 41 H HA 0.061 4.617 4.556 -0.000 0.000 0.350 41 H C -0.453 174.881 175.328 0.010 0.000 1.080 41 H CA 0.608 56.663 56.048 0.012 0.000 1.433 41 H CB 0.423 30.193 29.762 0.014 0.000 1.432 41 H HN 0.106 nan 8.280 nan 0.000 0.592 42 N N 4.886 123.268 118.700 -0.530 0.000 2.397 42 N HA 0.176 4.916 4.740 -0.000 0.000 0.291 42 N C -2.778 172.467 175.510 -0.442 0.000 1.065 42 N CA -1.911 50.929 53.050 -0.350 0.000 0.884 42 N CB 2.083 40.470 38.487 -0.167 0.000 1.551 42 N HN 0.356 nan 8.380 nan 0.000 0.487 43 P HA 0.074 nan 4.420 nan 0.000 0.251 43 P C 0.834 178.096 177.300 -0.065 0.000 1.223 43 P CA 0.375 63.409 63.100 -0.111 0.000 0.796 43 P CB 0.467 32.175 31.700 0.013 0.000 1.068 44 E N 1.444 121.603 120.200 -0.068 0.000 2.097 44 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 44 E C -0.773 175.798 176.600 -0.049 0.000 1.000 44 E CA 1.323 57.698 56.400 -0.042 0.000 0.804 44 E CB -2.356 27.322 29.700 -0.036 0.000 0.740 44 E HN 0.261 nan 8.360 nan 0.000 0.454 45 P HA -0.075 nan 4.420 nan 0.000 0.221 45 P C 1.187 178.446 177.300 -0.068 0.000 1.150 45 P CA 0.996 64.050 63.100 -0.077 0.000 0.800 45 P CB 0.034 31.683 31.700 -0.084 0.000 0.787 46 L N -1.984 119.210 121.223 -0.049 0.000 2.307 46 L HA 0.058 4.398 4.340 -0.000 0.000 0.211 46 L C 2.123 178.988 176.870 -0.008 0.000 1.099 46 L CA 0.628 55.453 54.840 -0.025 0.000 0.816 46 L CB -0.495 41.566 42.059 0.004 0.000 0.952 46 L HN -0.050 nan 8.230 nan 0.000 0.455 47 L N -0.516 120.706 121.223 -0.002 0.000 2.375 47 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 47 L C 2.360 179.253 176.870 0.038 0.000 1.108 47 L CA 0.233 55.086 54.840 0.021 0.000 0.830 47 L CB -0.196 41.877 42.059 0.023 0.000 0.959 47 L HN 0.126 nan 8.230 nan 0.000 0.457 48 K N 0.958 121.365 120.400 0.012 0.000 2.044 48 K HA -0.252 4.068 4.320 -0.000 0.000 0.224 48 K C 1.951 178.580 176.600 0.048 0.000 1.056 48 K CA 2.207 58.502 56.287 0.012 0.000 0.962 48 K CB -0.866 31.579 32.500 -0.091 0.000 0.730 48 K HN 0.310 nan 8.250 nan 0.000 0.453 49 G N -0.681 108.106 108.800 -0.021 0.000 2.422 49 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 49 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 49 G C 1.501 176.541 174.900 0.234 0.000 1.146 49 G CA 1.087 46.199 45.100 0.021 0.000 0.769 49 G HN 0.230 nan 8.290 nan 0.000 0.547 50 V N 1.170 121.181 119.914 0.162 0.000 2.295 50 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 50 V C 3.447 179.672 176.094 0.219 0.000 1.049 50 V CA 2.655 65.053 62.300 0.164 0.000 1.024 50 V CB -1.103 30.764 31.823 0.074 0.000 0.648 50 V HN 0.547 nan 8.190 nan 0.000 0.447 51 R N -0.926 119.685 120.500 0.185 0.000 2.073 51 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 51 R C 2.089 178.481 176.300 0.153 0.000 1.134 51 R CA 2.161 58.348 56.100 0.144 0.000 0.952 51 R CB -1.638 28.729 30.300 0.111 0.000 0.850 51 R HN 0.630 nan 8.270 nan 0.000 0.433 52 Y N -0.792 119.568 120.300 0.099 0.000 2.181 52 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 52 Y C 2.307 178.361 175.900 0.256 0.000 1.146 52 Y CA 1.491 59.666 58.100 0.125 0.000 1.164 52 Y CB -0.700 37.766 38.460 0.009 0.000 0.982 52 Y HN 0.466 nan 8.280 nan 0.000 0.515 53 Y N -0.521 120.028 120.300 0.415 0.000 2.256 53 Y HA -0.275 4.275 4.550 -0.000 0.000 0.288 53 Y C 1.871 177.825 175.900 0.090 0.000 1.155 53 Y CA 1.398 59.649 58.100 0.251 0.000 1.203 53 Y CB -0.079 38.488 38.460 0.178 0.000 0.980 53 Y HN 0.021 nan 8.280 nan 0.000 0.530 54 M N -1.062 118.661 119.600 0.206 0.000 2.428 54 M HA 0.089 4.569 4.480 -0.000 0.000 0.239 54 M C 0.497 176.781 176.300 -0.026 0.000 1.121 54 M CA 0.239 55.592 55.300 0.088 0.000 1.019 54 M CB -1.249 31.416 32.600 0.108 0.000 1.485 54 M HN 0.385 nan 8.290 nan 0.000 0.484 55 C N 3.078 122.340 119.300 -0.063 0.000 4.300 55 C HA -0.113 4.347 4.460 -0.000 0.000 0.304 55 C C 0.348 175.250 174.990 -0.146 0.000 1.367 55 C CA 0.182 59.119 59.018 -0.135 0.000 2.032 55 C CB -2.742 24.907 27.740 -0.152 0.000 1.285 55 C HN 0.507 nan 8.230 nan 0.000 0.737 56 E N 0.377 120.483 120.200 -0.156 0.000 2.884 56 E HA 0.210 4.560 4.350 -0.000 0.000 0.221 56 E C -0.026 176.377 176.600 -0.328 0.000 1.137 56 E CA -0.216 56.087 56.400 -0.161 0.000 1.160 56 E CB 0.422 30.079 29.700 -0.073 0.000 1.385 56 E HN 0.639 nan 8.360 nan 0.000 0.442 57 N N 1.260 119.686 118.700 -0.457 0.000 2.483 57 N HA 0.032 4.772 4.740 -0.000 0.000 0.269 57 N C 0.705 176.025 175.510 -0.317 0.000 1.209 57 N CA -0.462 52.101 53.050 -0.811 0.000 0.969 57 N CB 0.653 38.727 38.487 -0.687 0.000 1.173 57 N HN 0.048 nan 8.380 nan 0.000 0.475 58 D N 0.300 120.625 120.400 -0.124 0.000 2.357 58 D HA -0.138 4.502 4.640 -0.000 0.000 0.216 58 D C 1.415 177.727 176.300 0.021 0.000 0.973 58 D CA 0.525 54.553 54.000 0.047 0.000 0.912 58 D CB 0.015 40.913 40.800 0.164 0.000 0.900 58 D HN 0.502 nan 8.370 nan 0.000 0.501 59 I N 0.722 121.291 120.570 -0.002 0.000 2.928 59 I HA -0.147 4.023 4.170 -0.000 0.000 0.266 59 I C 1.212 177.326 176.117 -0.005 0.000 1.234 59 I CA 0.786 62.097 61.300 0.019 0.000 1.483 59 I CB 0.161 38.189 38.000 0.046 0.000 1.097 59 I HN -0.139 nan 8.210 nan 0.000 0.455 60 E N 1.156 121.335 120.200 -0.035 0.000 2.409 60 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 60 E C 1.558 178.148 176.600 -0.016 0.000 1.024 60 E CA 0.672 57.051 56.400 -0.034 0.000 0.861 60 E CB -0.057 29.611 29.700 -0.054 0.000 0.788 60 E HN 0.581 nan 8.360 nan 0.000 0.521 61 K N 0.856 121.254 120.400 -0.004 0.000 2.400 61 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 61 K C 1.055 177.660 176.600 0.008 0.000 1.033 61 K CA -0.092 56.197 56.287 0.003 0.000 1.021 61 K CB 0.265 32.771 32.500 0.010 0.000 0.808 61 K HN -0.076 nan 8.250 nan 0.000 0.505 62 K N 2.125 122.533 120.400 0.013 0.000 2.524 62 K HA -0.053 4.267 4.320 -0.000 0.000 0.279 62 K C -0.566 176.042 176.600 0.014 0.000 0.993 62 K CA 0.558 56.856 56.287 0.019 0.000 1.030 62 K CB 0.483 32.999 32.500 0.026 0.000 0.891 62 K HN -0.109 nan 8.250 nan 0.000 0.488 63 R N 3.913 124.421 120.500 0.015 0.000 2.626 63 R HA 0.233 4.573 4.340 -0.000 0.000 0.274 63 R C -0.910 175.401 176.300 0.019 0.000 1.031 63 R CA -0.859 55.249 56.100 0.013 0.000 0.898 63 R CB 1.583 31.886 30.300 0.006 0.000 1.222 63 R HN 0.698 nan 8.270 nan 0.000 0.455 64 R N 1.182 121.696 120.500 0.024 0.000 2.220 64 R HA 0.181 4.521 4.340 -0.000 0.000 0.340 64 R C 0.698 177.029 176.300 0.051 0.000 1.076 64 R CA -0.096 56.025 56.100 0.034 0.000 0.920 64 R CB 0.851 31.168 30.300 0.029 0.000 1.062 64 R HN 0.660 nan 8.270 nan 0.000 0.469 65 T N 0.734 115.318 114.554 0.051 0.000 2.910 65 T HA 0.599 4.949 4.350 -0.000 0.000 0.279 65 T C -0.549 174.241 174.700 0.150 0.000 0.989 65 T CA -0.534 61.596 62.100 0.050 0.000 0.968 65 T CB 1.161 69.978 68.868 -0.085 0.000 1.135 65 T HN 0.616 nan 8.240 nan 0.000 0.562 66 Y N -1.901 118.302 120.300 -0.162 0.000 2.779 66 Y HA 0.648 5.198 4.550 -0.000 0.000 0.340 66 Y C -2.446 173.313 175.900 -0.234 0.000 1.252 66 Y CA -1.800 56.252 58.100 -0.080 0.000 1.072 66 Y CB 0.801 39.259 38.460 -0.003 0.000 1.343 66 Y HN 0.657 nan 8.280 nan 0.000 0.450 67 Y N 1.792 121.913 120.300 -0.298 0.000 2.352 67 Y HA 0.363 4.913 4.550 0.000 0.000 0.339 67 Y C 0.310 175.961 175.900 -0.415 0.000 0.992 67 Y CA -0.481 57.400 58.100 -0.364 0.000 1.100 67 Y CB 1.421 39.803 38.460 -0.131 0.000 1.192 67 Y HN 0.778 nan 8.280 nan 0.000 0.458 68 D N 1.116 121.340 120.400 -0.294 0.000 2.228 68 D HA 0.193 4.833 4.640 -0.000 0.000 0.259 68 D C 1.338 177.643 176.300 0.007 0.000 1.249 68 D CA 0.934 54.848 54.000 -0.143 0.000 0.997 68 D CB 0.652 41.378 40.800 -0.124 0.000 1.151 68 D HN 0.623 nan 8.370 nan 0.000 0.536 69 A N -0.259 122.573 122.820 0.020 0.000 1.841 69 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 69 A C 1.524 179.122 177.584 0.024 0.000 1.199 69 A CA 2.100 54.155 52.037 0.030 0.000 0.621 69 A CB -1.103 17.912 19.000 0.025 0.000 0.835 69 A HN 0.476 nan 8.150 nan 0.000 0.445 70 A N -0.917 121.913 122.820 0.017 0.000 3.202 70 A HA 0.477 4.797 4.320 -0.000 0.000 0.258 70 A C 1.308 178.913 177.584 0.035 0.000 1.572 70 A CA 0.565 52.612 52.037 0.017 0.000 1.241 70 A CB -1.589 17.418 19.000 0.010 0.000 1.127 70 A HN 2.035 nan 8.150 nan 0.000 0.648 71 G N -0.097 108.742 108.800 0.064 0.000 2.321 71 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.287 71 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.287 71 G C 0.262 175.309 174.900 0.245 0.000 1.018 71 G CA 0.815 46.016 45.100 0.168 0.000 0.855 71 G HN 0.875 nan 8.290 nan 0.000 0.507 72 Q N -0.168 119.675 119.800 0.072 0.000 2.344 72 Q HA 0.402 4.742 4.340 -0.000 0.000 0.253 72 Q C 0.734 176.593 176.000 -0.235 0.000 1.050 72 Q CA -0.386 55.393 55.803 -0.040 0.000 0.912 72 Q CB 0.317 29.016 28.738 -0.064 0.000 1.258 72 Q HN 0.567 nan 8.270 nan 0.000 0.443 73 Q N 3.774 123.377 119.800 -0.329 0.000 2.286 73 Q HA 0.230 4.570 4.340 -0.000 0.000 0.290 73 Q C -1.433 174.316 176.000 -0.418 0.000 1.049 73 Q CA 0.398 55.802 55.803 -0.665 0.000 0.923 73 Q CB 0.474 28.885 28.738 -0.544 0.000 1.183 73 Q HN 0.688 nan 8.270 nan 0.000 0.383 74 L N 3.660 124.604 121.223 -0.464 0.000 2.472 74 L HA 0.427 4.767 4.340 -0.000 0.000 0.260 74 L C -1.080 175.770 176.870 -0.032 0.000 0.963 74 L CA -1.014 53.681 54.840 -0.242 0.000 0.829 74 L CB 2.257 44.134 42.059 -0.304 0.000 1.348 74 L HN 0.433 nan 8.230 nan 0.000 0.408 75 V N 2.860 122.800 119.914 0.043 0.000 2.740 75 V HA 0.117 4.237 4.120 -0.000 0.000 0.303 75 V C -0.436 175.765 176.094 0.179 0.000 1.054 75 V CA -0.058 62.297 62.300 0.092 0.000 1.106 75 V CB 1.238 33.085 31.823 0.040 0.000 0.957 75 V HN 0.741 nan 8.190 nan 0.000 0.486 76 D N 3.180 123.651 120.400 0.119 0.000 2.381 76 D HA 0.275 4.915 4.640 -0.000 0.000 0.235 76 D C 0.603 176.878 176.300 -0.043 0.000 1.068 76 D CA 0.131 54.118 54.000 -0.021 0.000 0.832 76 D CB 1.602 42.204 40.800 -0.330 0.000 1.101 76 D HN 0.554 nan 8.370 nan 0.000 0.515 77 D N 2.060 122.438 120.400 -0.037 0.000 2.311 77 D HA -0.177 4.463 4.640 -0.000 0.000 0.212 77 D C 1.610 177.885 176.300 -0.042 0.000 0.972 77 D CA 1.775 55.758 54.000 -0.028 0.000 0.887 77 D CB -0.487 40.302 40.800 -0.017 0.000 0.915 77 D HN 0.532 nan 8.370 nan 0.000 0.497 78 T N -0.020 114.489 114.554 -0.075 0.000 2.665 78 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 78 T C 0.974 175.646 174.700 -0.046 0.000 1.035 78 T CA 1.336 63.392 62.100 -0.073 0.000 1.151 78 T CB -0.106 68.692 68.868 -0.117 0.000 0.862 78 T HN 0.509 nan 8.240 nan 0.000 0.438 79 K N 1.822 122.198 120.400 -0.040 0.000 2.164 79 K HA 0.398 4.718 4.320 -0.000 0.000 0.258 79 K C -0.442 176.155 176.600 -0.005 0.000 0.951 79 K CA -0.473 55.803 56.287 -0.018 0.000 0.844 79 K CB 1.541 34.032 32.500 -0.014 0.000 1.099 79 K HN 0.035 nan 8.250 nan 0.000 0.435 80 T N 1.284 115.842 114.554 0.005 0.000 2.916 80 T HA 0.007 4.357 4.350 -0.000 0.000 0.303 80 T C 0.156 174.864 174.700 0.014 0.000 1.025 80 T CA -0.335 61.770 62.100 0.009 0.000 1.142 80 T CB 0.130 69.008 68.868 0.016 0.000 0.947 80 T HN 0.518 nan 8.240 nan 0.000 0.544 81 N N 3.033 121.739 118.700 0.010 0.000 2.816 81 N HA 0.070 4.810 4.740 -0.000 0.000 0.236 81 N C -0.421 175.096 175.510 0.010 0.000 1.076 81 N CA -0.481 52.577 53.050 0.013 0.000 0.902 81 N CB 0.295 38.789 38.487 0.011 0.000 1.149 81 N HN 0.598 nan 8.380 nan 0.000 0.506 82 N N 2.445 121.155 118.700 0.016 0.000 2.520 82 N HA 0.111 4.851 4.740 -0.000 0.000 0.273 82 N C -0.882 174.635 175.510 0.011 0.000 1.155 82 N CA 0.067 53.123 53.050 0.010 0.000 0.967 82 N CB 0.529 39.027 38.487 0.018 0.000 1.092 82 N HN 0.574 nan 8.380 nan 0.000 0.457 83 R N 1.868 122.366 120.500 -0.004 0.000 2.680 83 R HA 0.215 4.555 4.340 -0.000 0.000 0.278 83 R C -1.373 174.910 176.300 -0.028 0.000 1.582 83 R CA -0.656 55.442 56.100 -0.002 0.000 1.177 83 R CB -0.411 29.887 30.300 -0.002 0.000 1.232 83 R HN 0.275 nan 8.270 nan 0.000 0.528 84 T N 2.282 116.822 114.554 -0.024 0.000 2.761 84 T HA 0.225 4.575 4.350 -0.000 0.000 0.296 84 T C 0.224 174.878 174.700 -0.077 0.000 0.934 84 T CA -0.174 61.870 62.100 -0.094 0.000 1.091 84 T CB 0.969 69.771 68.868 -0.110 0.000 0.896 84 T HN 0.597 nan 8.240 nan 0.000 0.515 85 S N 3.371 118.978 115.700 -0.155 0.000 2.530 85 S HA 0.381 4.851 4.470 -0.000 0.000 0.322 85 S C -0.558 173.931 174.600 -0.186 0.000 1.085 85 S CA -1.055 57.082 58.200 -0.104 0.000 1.096 85 S CB 0.542 63.657 63.200 -0.141 0.000 0.988 85 S HN 0.673 nan 8.310 nan 0.000 0.466 86 H N 2.097 121.113 119.070 -0.090 0.000 2.548 86 H HA 0.346 4.902 4.556 0.000 0.000 0.331 86 H C 0.649 175.789 175.328 -0.315 0.000 1.093 86 H CA -0.175 55.718 56.048 -0.258 0.000 1.367 86 H CB 1.516 31.071 29.762 -0.346 0.000 1.455 86 H HN 0.890 nan 8.280 nan 0.000 0.519 87 A N 3.763 126.363 122.820 -0.368 0.000 2.604 87 A HA -0.013 4.307 4.320 -0.000 0.000 0.248 87 A C 1.185 178.532 177.584 -0.396 0.000 1.466 87 A CA -0.418 51.416 52.037 -0.337 0.000 1.222 87 A CB -0.883 17.900 19.000 -0.360 0.000 0.945 87 A HN 0.827 nan 8.150 nan 0.000 0.600 88 W N -1.536 119.599 121.300 -0.276 0.000 2.379 88 W HA -0.154 4.506 4.660 0.000 0.000 0.307 88 W C 2.262 178.321 176.519 -0.767 0.000 1.200 88 W CA 1.468 58.440 57.345 -0.623 0.000 1.297 88 W CB -0.204 28.939 29.460 -0.528 0.000 1.140 88 W HN 0.783 nan 8.180 nan 0.000 0.507 89 H N 1.071 120.120 119.070 -0.036 0.000 2.319 89 H HA -0.207 4.349 4.556 -0.000 0.000 0.299 89 H C 2.120 177.462 175.328 0.024 0.000 1.092 89 H CA 2.553 58.696 56.048 0.159 0.000 1.302 89 H CB -0.396 29.589 29.762 0.372 0.000 1.373 89 H HN 0.018 nan 8.280 nan 0.000 0.497 90 K N -0.291 119.947 120.400 -0.271 0.000 2.074 90 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 90 K C 2.231 178.590 176.600 -0.403 0.000 1.048 90 K CA 1.678 57.587 56.287 -0.630 0.000 0.926 90 K CB -0.384 31.600 32.500 -0.860 0.000 0.713 90 K HN 0.347 nan 8.250 nan 0.000 0.444 91 L N 0.322 121.321 121.223 -0.373 0.000 2.093 91 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 91 L C 1.846 178.657 176.870 -0.097 0.000 1.085 91 L CA 1.472 56.147 54.840 -0.275 0.000 0.755 91 L CB -0.345 41.502 42.059 -0.353 0.000 0.904 91 L HN 0.138 nan 8.230 nan 0.000 0.435 92 F N -1.396 118.510 119.950 -0.075 0.000 2.163 92 F HA -0.097 4.430 4.527 0.000 0.000 0.297 92 F C 2.431 178.217 175.800 -0.024 0.000 1.094 92 F CA 1.028 58.984 58.000 -0.074 0.000 1.290 92 F CB -1.457 37.481 39.000 -0.104 0.000 1.017 92 F HN -0.141 nan 8.300 nan 0.000 0.483 93 V N 0.430 120.425 119.914 0.136 0.000 2.220 93 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 93 V C 2.146 178.324 176.094 0.140 0.000 1.049 93 V CA 2.309 64.679 62.300 0.117 0.000 1.003 93 V CB -0.650 31.234 31.823 0.102 0.000 0.634 93 V HN 0.157 nan 8.190 nan 0.000 0.444 94 D N -0.776 119.709 120.400 0.141 0.000 2.172 94 D HA -0.241 4.399 4.640 -0.000 0.000 0.196 94 D C 2.174 178.540 176.300 0.110 0.000 0.999 94 D CA 1.605 55.678 54.000 0.121 0.000 0.856 94 D CB -0.198 40.643 40.800 0.068 0.000 0.934 94 D HN 0.556 nan 8.370 nan 0.000 0.453 95 Q N 0.036 119.904 119.800 0.113 0.000 2.137 95 Q HA -0.139 4.201 4.340 -0.000 0.000 0.198 95 Q C 2.041 178.120 176.000 0.132 0.000 0.960 95 Q CA 1.083 56.956 55.803 0.117 0.000 0.847 95 Q CB 0.156 28.961 28.738 0.112 0.000 0.915 95 Q HN 0.160 nan 8.270 nan 0.000 0.448 96 K N -0.335 120.143 120.400 0.129 0.000 2.001 96 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 96 K C 1.933 178.634 176.600 0.169 0.000 1.048 96 K CA 1.926 58.300 56.287 0.145 0.000 0.932 96 K CB -0.288 32.284 32.500 0.120 0.000 0.715 96 K HN 0.068 nan 8.250 nan 0.000 0.437 97 T N 1.082 115.711 114.554 0.125 0.000 2.544 97 T HA -0.292 4.058 4.350 -0.000 0.000 0.264 97 T C 1.841 176.610 174.700 0.115 0.000 1.096 97 T CA 2.150 64.305 62.100 0.093 0.000 1.181 97 T CB -0.597 68.313 68.868 0.069 0.000 0.864 97 T HN 0.446 nan 8.240 nan 0.000 0.415 98 Q N -0.306 119.570 119.800 0.127 0.000 2.248 98 Q HA -0.166 4.174 4.340 -0.000 0.000 0.208 98 Q C 1.915 178.022 176.000 0.179 0.000 0.984 98 Q CA 1.487 57.366 55.803 0.127 0.000 0.875 98 Q CB -0.570 28.243 28.738 0.124 0.000 0.910 98 Q HN 0.684 nan 8.270 nan 0.000 0.433 99 Y N -0.222 120.122 120.300 0.073 0.000 2.163 99 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 99 Y C 1.548 177.494 175.900 0.077 0.000 1.136 99 Y CA 1.628 59.776 58.100 0.081 0.000 1.147 99 Y CB -0.094 38.425 38.460 0.100 0.000 0.987 99 Y HN 0.162 nan 8.280 nan 0.000 0.509 100 L N -1.800 119.501 121.223 0.130 0.000 2.068 100 L HA -0.103 4.237 4.340 -0.000 0.000 0.204 100 L C 1.803 178.748 176.870 0.125 0.000 1.076 100 L CA 1.014 55.909 54.840 0.092 0.000 0.753 100 L CB -0.357 41.776 42.059 0.123 0.000 0.910 100 L HN -0.025 nan 8.230 nan 0.000 0.439 101 V N -1.107 118.855 119.914 0.080 0.000 3.604 101 V HA 0.182 4.302 4.120 -0.000 0.000 0.277 101 V C 2.194 178.283 176.094 -0.008 0.000 1.399 101 V CA 0.735 63.050 62.300 0.024 0.000 1.034 101 V CB 0.357 32.176 31.823 -0.005 0.000 0.824 101 V HN 0.420 nan 8.190 nan 0.000 0.439 102 G N 0.438 109.249 108.800 0.018 0.000 2.469 102 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 102 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 102 G C 0.692 175.589 174.900 -0.005 0.000 1.150 102 G CA 0.670 45.780 45.100 0.017 0.000 0.763 102 G HN 0.456 nan 8.290 nan 0.000 0.561 103 E N 1.335 121.521 120.200 -0.024 0.000 2.200 103 E HA 0.292 4.642 4.350 -0.000 0.000 0.283 103 E C -2.278 174.279 176.600 -0.072 0.000 1.015 103 E CA -2.291 54.083 56.400 -0.043 0.000 0.819 103 E CB 1.248 30.915 29.700 -0.055 0.000 1.081 103 E HN 0.065 nan 8.360 nan 0.000 0.397 104 P HA -0.077 nan 4.420 nan 0.000 0.265 104 P C -0.400 176.799 177.300 -0.168 0.000 1.187 104 P CA 0.065 63.126 63.100 -0.065 0.000 0.766 104 P CB 0.411 32.106 31.700 -0.009 0.000 0.820 105 V N 3.463 123.229 119.914 -0.247 0.000 2.637 105 V HA 0.137 4.257 4.120 -0.000 0.000 0.296 105 V C 0.731 176.413 176.094 -0.687 0.000 1.046 105 V CA 0.317 62.285 62.300 -0.553 0.000 1.066 105 V CB 0.265 31.683 31.823 -0.676 0.000 0.968 105 V HN 0.541 nan 8.190 nan 0.000 0.483 106 T N 5.005 119.128 114.554 -0.718 0.000 2.895 106 T HA 0.740 5.090 4.350 -0.000 0.000 0.283 106 T C -0.704 173.530 174.700 -0.777 0.000 1.014 106 T CA -0.113 61.639 62.100 -0.580 0.000 1.037 106 T CB 1.036 69.751 68.868 -0.255 0.000 1.006 106 T HN 0.352 nan 8.240 nan 0.000 0.468 107 F N 0.762 120.669 119.950 -0.072 0.000 2.551 107 F HA 0.613 5.140 4.527 -0.000 0.000 0.316 107 F C 0.387 176.141 175.800 -0.077 0.000 1.089 107 F CA -0.876 57.069 58.000 -0.093 0.000 0.915 107 F CB 2.389 41.292 39.000 -0.162 0.000 1.186 107 F HN 0.409 nan 8.300 nan 0.000 0.456 108 T N 0.623 115.243 114.554 0.110 0.000 2.921 108 T HA 0.664 5.014 4.350 -0.000 0.000 0.297 108 T C -0.832 173.887 174.700 0.031 0.000 1.013 108 T CA -0.977 61.153 62.100 0.050 0.000 0.990 108 T CB 1.674 70.559 68.868 0.028 0.000 1.023 108 T HN 0.716 nan 8.240 nan 0.000 0.447 109 S N 0.880 116.585 115.700 0.009 0.000 2.638 109 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 109 S C -0.511 174.091 174.600 0.004 0.000 1.157 109 S CA -0.800 57.400 58.200 0.000 0.000 0.826 109 S CB 1.810 64.992 63.200 -0.030 0.000 1.139 109 S HN 0.405 nan 8.310 nan 0.000 0.474 110 D N 0.789 121.196 120.400 0.012 0.000 2.249 110 D HA 0.116 4.756 4.640 -0.000 0.000 0.205 110 D C 0.253 176.564 176.300 0.019 0.000 0.962 110 D CA 0.573 54.583 54.000 0.017 0.000 0.860 110 D CB -0.119 40.695 40.800 0.023 0.000 0.955 110 D HN 0.518 nan 8.370 nan 0.000 0.505 111 N N 1.245 119.958 118.700 0.020 0.000 2.434 111 N HA -0.024 4.716 4.740 -0.000 0.000 0.273 111 N C 0.686 176.192 175.510 -0.007 0.000 1.210 111 N CA 0.114 53.184 53.050 0.032 0.000 0.992 111 N CB 0.552 39.075 38.487 0.061 0.000 1.355 111 N HN -0.214 nan 8.380 nan 0.000 0.495 112 K N 1.008 121.414 120.400 0.009 0.000 2.211 112 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 112 K C 1.479 178.068 176.600 -0.019 0.000 1.050 112 K CA 1.125 57.406 56.287 -0.009 0.000 0.945 112 K CB -0.114 32.387 32.500 0.002 0.000 0.732 112 K HN 0.473 nan 8.250 nan 0.000 0.451 113 T N 1.156 115.725 114.554 0.025 0.000 2.777 113 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 113 T C 1.663 176.361 174.700 -0.003 0.000 1.040 113 T CA 1.151 63.291 62.100 0.067 0.000 1.141 113 T CB -0.280 68.721 68.868 0.221 0.000 0.868 113 T HN 0.122 nan 8.240 nan 0.000 0.444 114 L N 1.139 122.210 121.223 -0.253 0.000 1.994 114 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 114 L C 2.244 178.966 176.870 -0.247 0.000 1.071 114 L CA 1.528 56.025 54.840 -0.572 0.000 0.745 114 L CB -0.956 40.640 42.059 -0.772 0.000 0.892 114 L HN 0.139 nan 8.230 nan 0.000 0.431 115 L N -0.078 121.039 121.223 -0.177 0.000 2.043 115 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 115 L C 2.453 179.261 176.870 -0.104 0.000 1.075 115 L CA 1.978 56.740 54.840 -0.131 0.000 0.752 115 L CB -0.636 41.378 42.059 -0.075 0.000 0.891 115 L HN 0.444 nan 8.230 nan 0.000 0.432 116 E N -1.689 118.454 120.200 -0.095 0.000 2.051 116 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 116 E C 2.148 178.673 176.600 -0.125 0.000 0.991 116 E CA 1.859 58.183 56.400 -0.127 0.000 0.799 116 E CB -0.328 29.258 29.700 -0.189 0.000 0.748 116 E HN 0.586 nan 8.360 nan 0.000 0.449 117 Y N 0.081 120.350 120.300 -0.053 0.000 2.242 117 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 117 Y C 2.309 178.229 175.900 0.035 0.000 1.137 117 Y CA 0.558 58.689 58.100 0.051 0.000 1.181 117 Y CB 0.054 38.559 38.460 0.077 0.000 0.989 117 Y HN -0.085 nan 8.280 nan 0.000 0.527 118 V N 0.327 120.252 119.914 0.018 0.000 2.270 118 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 118 V C 1.984 177.895 176.094 -0.304 0.000 1.043 118 V CA 1.947 64.072 62.300 -0.292 0.000 1.014 118 V CB -0.555 30.924 31.823 -0.574 0.000 0.645 118 V HN 0.488 nan 8.190 nan 0.000 0.447 119 N N 0.119 118.711 118.700 -0.180 0.000 2.104 119 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 119 N C 1.938 177.426 175.510 -0.037 0.000 1.024 119 N CA 1.812 54.817 53.050 -0.075 0.000 0.853 119 N CB -0.216 38.260 38.487 -0.019 0.000 1.008 119 N HN 0.669 nan 8.380 nan 0.000 0.424 120 E N 1.451 121.635 120.200 -0.027 0.000 2.097 120 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 120 E C 1.990 178.610 176.600 0.034 0.000 1.000 120 E CA 1.107 57.515 56.400 0.014 0.000 0.804 120 E CB -0.405 29.313 29.700 0.030 0.000 0.740 120 E HN 0.314 nan 8.360 nan 0.000 0.454 121 L N -0.351 120.859 121.223 -0.020 0.000 2.095 121 L HA 0.241 4.581 4.340 -0.000 0.000 0.204 121 L C 0.873 177.720 176.870 -0.039 0.000 1.080 121 L CA 1.725 56.540 54.840 -0.041 0.000 0.759 121 L CB -0.132 41.725 42.059 -0.337 0.000 0.914 121 L HN 0.143 nan 8.230 nan 0.000 0.439 122 A N -0.965 121.757 122.820 -0.163 0.000 3.030 122 A HA 0.515 4.835 4.320 -0.000 0.000 0.335 122 A C -0.362 177.259 177.584 0.061 0.000 1.089 122 A CA -0.163 51.712 52.037 -0.270 0.000 0.807 122 A CB -0.080 18.294 19.000 -1.042 0.000 1.099 122 A HN 0.339 nan 8.150 nan 0.000 0.474 123 D N -0.455 120.054 120.400 0.182 0.000 2.530 123 D HA 0.106 4.746 4.640 -0.000 0.000 0.290 123 D C 0.386 176.795 176.300 0.181 0.000 1.398 123 D CA 0.352 54.481 54.000 0.216 0.000 0.848 123 D CB 0.744 41.634 40.800 0.151 0.000 1.279 123 D HN 0.407 nan 8.370 nan 0.000 0.483 124 D N -0.973 119.544 120.400 0.195 0.000 2.846 124 D HA -0.014 4.626 4.640 -0.000 0.000 0.200 124 D C 0.705 177.092 176.300 0.144 0.000 1.421 124 D CA 0.051 54.136 54.000 0.142 0.000 1.400 124 D CB 0.667 41.525 40.800 0.097 0.000 1.461 124 D HN -0.065 nan 8.370 nan 0.000 0.352 125 D N 0.459 120.957 120.400 0.163 0.000 2.269 125 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 125 D C 1.782 178.206 176.300 0.205 0.000 0.963 125 D CA 0.302 54.387 54.000 0.142 0.000 0.864 125 D CB 0.061 40.927 40.800 0.111 0.000 0.936 125 D HN 0.200 nan 8.370 nan 0.000 0.505 126 F N 2.392 122.422 119.950 0.133 0.000 2.146 126 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 126 F C 1.633 177.464 175.800 0.050 0.000 1.096 126 F CA 1.231 59.286 58.000 0.092 0.000 1.275 126 F CB 0.042 39.074 39.000 0.054 0.000 1.008 126 F HN -0.221 nan 8.300 nan 0.000 0.480 127 D N 0.569 120.997 120.400 0.048 0.000 2.097 127 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 127 D C 1.747 177.984 176.300 -0.105 0.000 0.989 127 D CA 1.735 55.694 54.000 -0.067 0.000 0.827 127 D CB -0.782 40.045 40.800 0.046 0.000 0.966 127 D HN 0.401 nan 8.370 nan 0.000 0.456 128 D N 0.201 120.581 120.400 -0.033 0.000 2.264 128 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 128 D C 1.992 178.269 176.300 -0.037 0.000 0.966 128 D CA 0.272 54.258 54.000 -0.023 0.000 0.864 128 D CB 0.209 41.013 40.800 0.007 0.000 0.933 128 D HN 0.228 nan 8.370 nan 0.000 0.499 129 I N 0.561 121.095 120.570 -0.059 0.000 2.429 129 I HA -0.088 4.082 4.170 -0.000 0.000 0.247 129 I C 2.321 178.422 176.117 -0.026 0.000 1.099 129 I CA 0.260 61.543 61.300 -0.028 0.000 1.422 129 I CB -0.913 37.075 38.000 -0.020 0.000 1.112 129 I HN -0.010 nan 8.210 nan 0.000 0.430 130 L N 1.579 122.681 121.223 -0.203 0.000 2.079 130 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 130 L C 2.158 178.901 176.870 -0.211 0.000 1.081 130 L CA 1.823 56.494 54.840 -0.281 0.000 0.752 130 L CB -0.954 40.764 42.059 -0.569 0.000 0.896 130 L HN 0.237 nan 8.230 nan 0.000 0.433 131 N N -0.280 118.333 118.700 -0.146 0.000 2.069 131 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 131 N C 1.638 177.104 175.510 -0.073 0.000 1.031 131 N CA 1.565 54.564 53.050 -0.086 0.000 0.852 131 N CB -0.046 38.411 38.487 -0.049 0.000 1.018 131 N HN 0.479 nan 8.380 nan 0.000 0.423 132 E N 0.047 120.212 120.200 -0.057 0.000 2.204 132 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 132 E C 1.704 178.264 176.600 -0.067 0.000 0.989 132 E CA 0.766 57.138 56.400 -0.048 0.000 0.824 132 E CB -0.270 29.423 29.700 -0.012 0.000 0.756 132 E HN 0.411 nan 8.360 nan 0.000 0.477 133 T N 0.897 115.394 114.554 -0.095 0.000 2.812 133 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 133 T C 2.217 176.781 174.700 -0.227 0.000 1.042 133 T CA 0.911 62.893 62.100 -0.197 0.000 1.140 133 T CB -0.127 68.452 68.868 -0.483 0.000 0.870 133 T HN -0.031 nan 8.240 nan 0.000 0.445 134 V N 2.231 122.023 119.914 -0.204 0.000 2.270 134 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 134 V C 2.576 178.623 176.094 -0.080 0.000 1.043 134 V CA 1.718 63.937 62.300 -0.135 0.000 1.014 134 V CB -0.654 31.118 31.823 -0.086 0.000 0.645 134 V HN 0.474 nan 8.190 nan 0.000 0.447 135 K N 0.695 121.048 120.400 -0.078 0.000 2.044 135 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 135 K C 1.902 178.419 176.600 -0.137 0.000 1.049 135 K CA 2.467 58.694 56.287 -0.101 0.000 0.927 135 K CB -0.490 31.923 32.500 -0.145 0.000 0.713 135 K HN 0.579 nan 8.250 nan 0.000 0.443 136 N N 0.591 119.212 118.700 -0.132 0.000 2.166 136 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 136 N C 2.016 177.483 175.510 -0.072 0.000 1.019 136 N CA 1.641 54.626 53.050 -0.107 0.000 0.856 136 N CB -0.134 38.308 38.487 -0.075 0.000 0.993 136 N HN 0.483 nan 8.380 nan 0.000 0.426 137 M N -0.486 119.068 119.600 -0.076 0.000 2.419 137 M HA 0.128 4.608 4.480 -0.000 0.000 0.264 137 M C 1.514 177.805 176.300 -0.015 0.000 1.082 137 M CA 1.140 56.404 55.300 -0.060 0.000 1.119 137 M CB 0.225 32.779 32.600 -0.077 0.000 1.398 137 M HN -0.156 nan 8.290 nan 0.000 0.453 138 S N 1.678 117.384 115.700 0.009 0.000 2.377 138 S HA -0.005 4.465 4.470 -0.000 0.000 0.223 138 S C 1.440 176.119 174.600 0.132 0.000 1.030 138 S CA 1.643 59.892 58.200 0.082 0.000 0.970 138 S CB -0.542 62.718 63.200 0.099 0.000 0.830 138 S HN 0.657 nan 8.310 nan 0.000 0.473 139 N N 1.030 119.793 118.700 0.105 0.000 2.142 139 N HA -0.029 4.711 4.740 -0.000 0.000 0.186 139 N C 1.678 177.220 175.510 0.053 0.000 1.023 139 N CA 0.956 54.099 53.050 0.155 0.000 0.852 139 N CB 0.016 38.546 38.487 0.072 0.000 0.998 139 N HN 0.318 nan 8.380 nan 0.000 0.424 140 K N -1.092 119.312 120.400 0.007 0.000 2.308 140 K HA 0.200 4.520 4.320 -0.000 0.000 0.197 140 K C 1.069 177.649 176.600 -0.033 0.000 1.049 140 K CA 0.658 56.936 56.287 -0.015 0.000 0.991 140 K CB 0.742 33.231 32.500 -0.017 0.000 0.836 140 K HN 0.253 nan 8.250 nan 0.000 0.500 141 G N 1.635 110.416 108.800 -0.031 0.000 2.213 141 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 141 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 141 G C 0.037 174.900 174.900 -0.062 0.000 0.992 141 G CA 0.066 45.145 45.100 -0.036 0.000 0.632 141 G HN 0.295 nan 8.290 nan 0.000 0.511 142 I N -0.367 120.140 120.570 -0.104 0.000 2.771 142 I HA 0.596 4.766 4.170 -0.000 0.000 0.291 142 I C -2.150 173.819 176.117 -0.247 0.000 1.527 142 I CA -0.861 60.313 61.300 -0.209 0.000 1.024 142 I CB 2.107 39.921 38.000 -0.310 0.000 1.388 142 I HN 0.046 nan 8.210 nan 0.000 0.447 143 E N 4.950 124.987 120.200 -0.271 0.000 2.263 143 E HA 0.451 4.801 4.350 -0.000 0.000 0.268 143 E C -2.134 174.363 176.600 -0.172 0.000 0.884 143 E CA -0.309 55.985 56.400 -0.176 0.000 0.766 143 E CB 1.230 30.889 29.700 -0.067 0.000 1.196 143 E HN 0.399 nan 8.360 nan 0.000 0.416 144 Y N 3.189 123.573 120.300 0.140 0.000 2.334 144 Y HA 0.581 5.131 4.550 -0.000 0.000 0.328 144 Y C -0.243 175.867 175.900 0.350 0.000 1.130 144 Y CA -0.720 57.475 58.100 0.158 0.000 1.163 144 Y CB 0.982 39.540 38.460 0.163 0.000 1.207 144 Y HN 0.525 nan 8.280 nan 0.000 0.471 145 W N 3.571 125.090 121.300 0.364 0.000 3.032 145 W HA 0.432 5.092 4.660 0.000 0.000 0.335 145 W C -1.974 174.637 176.519 0.154 0.000 1.154 145 W CA -1.750 55.783 57.345 0.314 0.000 1.204 145 W CB 0.308 29.958 29.460 0.317 0.000 1.416 145 W HN 0.558 nan 8.180 nan 0.000 0.521 146 H N 4.858 124.059 119.070 0.218 0.000 2.476 146 H HA 0.457 5.013 4.556 -0.000 0.000 0.328 146 H C -2.439 172.884 175.328 -0.007 0.000 1.073 146 H CA -2.209 53.744 56.048 -0.158 0.000 1.229 146 H CB 2.357 31.597 29.762 -0.870 0.000 1.432 146 H HN 0.193 nan 8.280 nan 0.000 0.477 147 P HA 0.211 nan 4.420 nan 0.000 0.290 147 P C -1.250 175.790 177.300 -0.434 0.000 1.276 147 P CA -0.230 62.617 63.100 -0.423 0.000 0.808 147 P CB 0.643 32.137 31.700 -0.344 0.000 0.966 148 F N 0.520 120.214 119.950 -0.425 0.000 2.688 148 F HA 0.472 4.999 4.527 -0.000 0.000 0.308 148 F C -1.538 174.235 175.800 -0.044 0.000 1.117 148 F CA -1.613 56.392 58.000 0.008 0.000 0.976 148 F CB 0.935 40.002 39.000 0.111 0.000 1.291 148 F HN 0.177 nan 8.300 nan 0.000 0.439 149 V N 2.716 122.625 119.914 -0.010 0.000 2.530 149 V HA 0.480 4.600 4.120 -0.000 0.000 0.282 149 V C 0.240 176.175 176.094 -0.265 0.000 1.048 149 V CA 1.026 63.250 62.300 -0.127 0.000 0.997 149 V CB 0.472 32.375 31.823 0.133 0.000 0.987 149 V HN 1.147 nan 8.190 nan 0.000 0.477 150 D N 3.709 123.906 120.400 -0.339 0.000 2.361 150 D HA 0.430 5.070 4.640 -0.000 0.000 0.239 150 D C 1.225 177.489 176.300 -0.061 0.000 1.200 150 D CA 0.379 54.226 54.000 -0.256 0.000 0.915 150 D CB 0.435 41.103 40.800 -0.219 0.000 1.170 150 D HN 1.124 nan 8.370 nan 0.000 0.444 151 E N -1.250 118.943 120.200 -0.011 0.000 2.160 151 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 151 E C 2.136 178.748 176.600 0.019 0.000 0.991 151 E CA 2.047 58.462 56.400 0.025 0.000 0.810 151 E CB -1.217 28.506 29.700 0.039 0.000 0.742 151 E HN 0.935 nan 8.360 nan 0.000 0.466 152 E N -0.799 119.407 120.200 0.010 0.000 2.481 152 E HA 0.357 4.707 4.350 -0.000 0.000 0.195 152 E C 1.914 178.537 176.600 0.037 0.000 1.047 152 E CA 1.135 57.548 56.400 0.021 0.000 0.867 152 E CB -0.711 29.000 29.700 0.019 0.000 0.858 152 E HN 1.542 nan 8.360 nan 0.000 0.513 153 G N -0.293 108.531 108.800 0.041 0.000 2.176 153 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.232 153 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.232 153 G C 0.256 175.256 174.900 0.166 0.000 0.986 153 G CA 0.264 45.416 45.100 0.087 0.000 0.643 153 G HN 0.391 nan 8.290 nan 0.000 0.522 154 E N -0.609 119.653 120.200 0.103 0.000 2.283 154 E HA 0.563 4.913 4.350 -0.000 0.000 0.267 154 E C -0.171 176.409 176.600 -0.035 0.000 1.045 154 E CA -0.979 55.501 56.400 0.133 0.000 0.884 154 E CB 0.884 30.636 29.700 0.086 0.000 1.106 154 E HN 0.140 nan 8.360 nan 0.000 0.408 155 F N 1.757 121.502 119.950 -0.341 0.000 2.495 155 F HA 0.131 4.658 4.527 -0.000 0.000 0.365 155 F C 0.260 175.905 175.800 -0.257 0.000 1.090 155 F CA 0.512 58.187 58.000 -0.542 0.000 1.235 155 F CB 0.540 39.092 39.000 -0.746 0.000 1.119 155 F HN 0.142 nan 8.300 nan 0.000 0.562 156 D N 3.842 123.682 120.400 -0.935 0.000 2.602 156 D HA 0.338 4.978 4.640 -0.000 0.000 0.236 156 D C -1.730 174.225 176.300 -0.575 0.000 1.209 156 D CA -0.199 53.368 54.000 -0.721 0.000 0.831 156 D CB 1.802 42.087 40.800 -0.858 0.000 1.478 156 D HN 0.412 nan 8.370 nan 0.000 0.438 157 Y N -0.907 119.284 120.300 -0.182 0.000 2.470 157 Y HA 0.748 5.298 4.550 0.000 0.000 0.341 157 Y C -1.526 174.376 175.900 0.004 0.000 1.021 157 Y CA -1.008 57.045 58.100 -0.078 0.000 1.025 157 Y CB 1.238 39.581 38.460 -0.195 0.000 1.266 157 Y HN 0.057 nan 8.280 nan 0.000 0.448 158 V N 4.679 124.662 119.914 0.114 0.000 2.841 158 V HA 0.362 4.482 4.120 -0.000 0.000 0.310 158 V C -0.297 175.944 176.094 0.245 0.000 1.090 158 V CA -1.086 61.269 62.300 0.092 0.000 0.930 158 V CB 2.523 34.386 31.823 0.066 0.000 1.014 158 V HN 0.930 nan 8.190 nan 0.000 0.425 159 I N 3.048 123.769 120.570 0.252 0.000 2.648 159 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 159 I C -0.924 175.457 176.117 0.439 0.000 1.153 159 I CA 0.392 61.941 61.300 0.415 0.000 1.426 159 I CB 0.378 38.558 38.000 0.300 0.000 1.381 159 I HN 0.580 nan 8.210 nan 0.000 0.571 160 F N 8.927 129.037 119.950 0.267 0.000 2.550 160 F HA 0.422 4.949 4.527 -0.000 0.000 0.348 160 F C -2.083 173.832 175.800 0.191 0.000 1.219 160 F CA -2.558 55.553 58.000 0.185 0.000 1.203 160 F CB 0.378 39.497 39.000 0.198 0.000 1.436 160 F HN 0.284 nan 8.300 nan 0.000 0.541 161 P HA -0.123 nan 4.420 nan 0.000 0.255 161 P C 0.451 177.849 177.300 0.163 0.000 1.151 161 P CA 0.617 63.780 63.100 0.105 0.000 0.767 161 P CB 0.659 32.365 31.700 0.011 0.000 0.736 162 A N 4.610 127.551 122.820 0.202 0.000 2.178 162 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 162 A C 1.496 179.225 177.584 0.242 0.000 1.157 162 A CA 1.338 53.555 52.037 0.300 0.000 0.689 162 A CB -0.636 18.434 19.000 0.117 0.000 0.787 162 A HN 0.587 nan 8.150 nan 0.000 0.465 163 E N -0.014 120.283 120.200 0.162 0.000 2.478 163 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 163 E C 1.141 177.851 176.600 0.184 0.000 1.045 163 E CA 0.877 57.385 56.400 0.181 0.000 0.868 163 E CB -0.097 29.667 29.700 0.106 0.000 0.885 163 E HN 0.713 nan 8.360 nan 0.000 0.505 164 E N -0.113 120.141 120.200 0.091 0.000 2.460 164 E HA 0.123 4.473 4.350 -0.000 0.000 0.200 164 E C 0.068 176.632 176.600 -0.061 0.000 1.011 164 E CA -0.021 56.376 56.400 -0.005 0.000 0.912 164 E CB 0.327 29.985 29.700 -0.069 0.000 0.953 164 E HN 0.170 nan 8.360 nan 0.000 0.494 165 M N 0.670 120.279 119.600 0.015 0.000 2.359 165 M HA 0.427 4.907 4.480 -0.000 0.000 0.322 165 M C -0.229 175.995 176.300 -0.127 0.000 1.166 165 M CA -0.398 54.889 55.300 -0.022 0.000 1.067 165 M CB 0.983 33.617 32.600 0.056 0.000 1.523 165 M HN -0.115 nan 8.290 nan 0.000 0.467 166 I N 1.153 121.639 120.570 -0.140 0.000 2.586 166 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 166 I C -1.177 174.894 176.117 -0.077 0.000 1.147 166 I CA -0.568 60.663 61.300 -0.115 0.000 1.047 166 I CB 2.251 40.147 38.000 -0.173 0.000 1.244 166 I HN 0.229 nan 8.210 nan 0.000 0.429 167 V N 6.913 126.808 119.914 -0.033 0.000 2.577 167 V HA 0.609 4.729 4.120 -0.000 0.000 0.303 167 V C -0.620 175.476 176.094 0.003 0.000 1.042 167 V CA -0.628 61.645 62.300 -0.044 0.000 0.872 167 V CB 2.548 34.318 31.823 -0.089 0.000 0.998 167 V HN 0.419 nan 8.190 nan 0.000 0.423 168 V N 4.510 124.424 119.914 -0.001 0.000 2.841 168 V HA 0.909 5.029 4.120 -0.000 0.000 0.310 168 V C -0.372 175.728 176.094 0.011 0.000 1.090 168 V CA -0.285 62.022 62.300 0.013 0.000 0.930 168 V CB 1.811 33.643 31.823 0.015 0.000 1.014 168 V HN 0.991 nan 8.190 nan 0.000 0.425 240 G N 0.455 109.374 108.800 0.197 0.000 2.659 240 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.212 240 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.212 240 G C 0.277 175.268 174.900 0.152 0.000 1.226 240 G CA 0.778 45.969 45.100 0.152 0.000 0.739 240 G HN 0.460 nan 8.290 nan 0.000 0.528 241 R N 0.192 120.795 120.500 0.172 0.000 2.674 241 R HA 1.019 5.359 4.340 -0.000 0.000 0.266 241 R C 0.875 177.302 176.300 0.211 0.000 1.016 241 R CA 0.559 56.749 56.100 0.150 0.000 1.062 241 R CB -0.061 30.309 30.300 0.117 0.000 1.142 241 R HN 2.031 nan 8.270 nan 0.000 0.517 242 V N 1.570 121.596 119.914 0.187 0.000 2.720 242 V HA 0.279 4.399 4.120 -0.000 0.000 0.307 242 V C -1.128 175.155 176.094 0.314 0.000 1.071 242 V CA -0.517 61.901 62.300 0.198 0.000 1.199 242 V CB 0.282 32.172 31.823 0.111 0.000 0.900 242 V HN 0.870 nan 8.190 nan 0.000 0.494 243 P HA 0.248 nan 4.420 nan 0.000 0.256 243 P C -0.264 177.148 177.300 0.188 0.000 1.384 243 P CA 0.340 63.691 63.100 0.419 0.000 0.879 243 P CB -0.370 31.628 31.700 0.496 0.000 1.403 244 I N -3.304 117.295 120.570 0.049 0.000 2.740 244 I HA 0.564 4.734 4.170 -0.000 0.000 0.303 244 I C -0.610 175.420 176.117 -0.145 0.000 1.044 244 I CA -1.867 59.390 61.300 -0.072 0.000 1.064 244 I CB 2.197 40.136 38.000 -0.102 0.000 1.249 244 I HN -0.377 nan 8.210 nan 0.000 0.433 245 I N 5.300 125.803 120.570 -0.112 0.000 2.354 245 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 245 I C -2.344 173.655 176.117 -0.197 0.000 1.007 245 I CA -1.941 59.219 61.300 -0.233 0.000 1.167 245 I CB 1.590 39.412 38.000 -0.297 0.000 1.320 245 I HN 0.389 nan 8.210 nan 0.000 0.458 246 P HA 0.219 nan 4.420 nan 0.000 0.281 246 P C -1.025 175.926 177.300 -0.582 0.000 1.252 246 P CA -0.120 62.876 63.100 -0.173 0.000 0.778 246 P CB 0.518 32.230 31.700 0.019 0.000 0.895 247 F N 2.462 122.220 119.950 -0.320 0.000 2.325 247 F HA 0.347 4.874 4.527 -0.000 0.000 0.369 247 F C 1.170 176.819 175.800 -0.253 0.000 1.095 247 F CA -0.668 57.149 58.000 -0.305 0.000 1.082 247 F CB 1.514 40.264 39.000 -0.417 0.000 1.289 247 F HN -0.011 nan 8.300 nan 0.000 0.462 248 K N 1.898 122.269 120.400 -0.050 0.000 2.276 248 K HA 0.081 4.401 4.320 -0.000 0.000 0.283 248 K C 0.787 177.377 176.600 -0.017 0.000 1.044 248 K CA -0.264 55.990 56.287 -0.055 0.000 0.944 248 K CB 1.012 33.484 32.500 -0.047 0.000 1.012 248 K HN 0.466 nan 8.250 nan 0.000 0.472 249 N N 2.377 121.066 118.700 -0.019 0.000 2.135 249 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 249 N C -0.093 175.434 175.510 0.027 0.000 1.027 249 N CA 1.421 54.477 53.050 0.011 0.000 0.849 249 N CB 0.344 38.844 38.487 0.023 0.000 1.002 249 N HN 0.555 nan 8.380 nan 0.000 0.425 250 N N -1.103 117.615 118.700 0.030 0.000 3.379 250 N HA 0.065 4.805 4.740 -0.000 0.000 0.350 250 N C 0.345 175.867 175.510 0.019 0.000 1.553 250 N CA -0.411 52.662 53.050 0.038 0.000 0.712 250 N CB 0.065 38.610 38.487 0.096 0.000 1.880 250 N HN -0.115 nan 8.380 nan 0.000 0.648 251 E N 0.598 120.812 120.200 0.023 0.000 2.170 251 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 251 E C 0.353 176.966 176.600 0.023 0.000 0.981 251 E CA 1.243 57.652 56.400 0.015 0.000 0.830 251 E CB 0.087 29.793 29.700 0.010 0.000 0.775 251 E HN 0.484 nan 8.360 nan 0.000 0.470 252 E N -0.247 119.978 120.200 0.041 0.000 2.479 252 E HA 0.160 4.510 4.350 -0.000 0.000 0.193 252 E C 0.300 176.913 176.600 0.021 0.000 1.049 252 E CA 0.164 56.587 56.400 0.038 0.000 0.870 252 E CB -0.127 29.610 29.700 0.062 0.000 0.944 252 E HN 0.170 nan 8.360 nan 0.000 0.492 253 M N -0.390 119.222 119.600 0.019 0.000 2.612 253 M HA -0.222 4.258 4.480 -0.000 0.000 0.194 253 M C -0.165 176.122 176.300 -0.022 0.000 0.530 253 M CA 0.295 55.592 55.300 -0.005 0.000 0.548 253 M CB -1.998 30.595 32.600 -0.012 0.000 2.013 253 M HN 0.057 nan 8.290 nan 0.000 0.711 254 V N -2.455 117.445 119.914 -0.022 0.000 2.953 254 V HA 0.601 4.721 4.120 -0.000 0.000 0.304 254 V C 0.944 176.987 176.094 -0.084 0.000 1.073 254 V CA -0.486 61.756 62.300 -0.097 0.000 1.064 254 V CB 1.753 33.457 31.823 -0.198 0.000 1.047 254 V HN 0.323 nan 8.190 nan 0.000 0.478 255 S N 0.685 116.295 115.700 -0.150 0.000 2.593 255 S HA 0.100 4.570 4.470 -0.000 0.000 0.269 255 S C 0.852 175.375 174.600 -0.128 0.000 1.334 255 S CA 0.242 58.381 58.200 -0.101 0.000 1.015 255 S CB 0.603 63.719 63.200 -0.140 0.000 0.912 255 S HN 0.932 nan 8.310 nan 0.000 0.541 256 D N 1.572 122.012 120.400 0.066 0.000 2.149 256 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 256 D C 1.672 177.806 176.300 -0.277 0.000 0.990 256 D CA 0.923 55.032 54.000 0.181 0.000 0.839 256 D CB -0.233 40.793 40.800 0.376 0.000 0.948 256 D HN 0.423 nan 8.370 nan 0.000 0.460 257 L N 0.640 121.591 121.223 -0.454 0.000 2.456 257 L HA -0.217 4.123 4.340 -0.000 0.000 0.225 257 L C 1.746 178.061 176.870 -0.926 0.000 1.142 257 L CA 1.458 55.726 54.840 -0.955 0.000 0.796 257 L CB -0.227 41.279 42.059 -0.920 0.000 0.920 257 L HN -0.134 nan 8.230 nan 0.000 0.446 258 K N -0.709 119.166 120.400 -0.874 0.000 2.217 258 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 258 K C 1.313 177.409 176.600 -0.839 0.000 1.051 258 K CA 1.520 57.266 56.287 -0.902 0.000 0.952 258 K CB -0.307 31.546 32.500 -1.078 0.000 0.736 258 K HN 0.426 nan 8.250 nan 0.000 0.453 259 F N -0.498 119.249 119.950 -0.339 0.000 2.727 259 F HA 0.168 4.695 4.527 -0.000 0.000 0.302 259 F C 0.165 175.945 175.800 -0.033 0.000 1.097 259 F CA -0.463 57.448 58.000 -0.148 0.000 1.330 259 F CB 0.233 39.202 39.000 -0.052 0.000 1.084 259 F HN 0.080 nan 8.300 nan 0.000 0.578 260 Y N -2.517 117.799 120.300 0.027 0.000 2.954 260 Y HA 0.365 4.915 4.550 -0.000 0.000 0.267 260 Y C 1.160 177.040 175.900 -0.033 0.000 1.093 260 Y CA -1.386 56.721 58.100 0.012 0.000 1.257 260 Y CB -1.313 37.171 38.460 0.040 0.000 1.317 260 Y HN -0.122 nan 8.280 nan 0.000 0.587 261 K N 1.298 121.597 120.400 -0.168 0.000 2.097 261 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 261 K C 0.812 177.402 176.600 -0.017 0.000 1.049 261 K CA 2.002 58.172 56.287 -0.195 0.000 0.933 261 K CB -0.046 32.210 32.500 -0.408 0.000 0.717 261 K HN 0.359 nan 8.250 nan 0.000 0.442 262 D N 1.173 121.571 120.400 -0.002 0.000 2.092 262 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 262 D C 2.053 178.409 176.300 0.093 0.000 0.994 262 D CA 1.215 55.239 54.000 0.040 0.000 0.828 262 D CB -0.221 40.596 40.800 0.028 0.000 0.963 262 D HN 0.211 nan 8.370 nan 0.000 0.450 263 L N 0.649 121.939 121.223 0.111 0.000 1.971 263 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 263 L C 2.740 179.712 176.870 0.170 0.000 1.072 263 L CA 1.066 55.977 54.840 0.118 0.000 0.758 263 L CB -0.667 41.441 42.059 0.081 0.000 0.889 263 L HN 0.044 nan 8.230 nan 0.000 0.433 264 I N 0.035 120.732 120.570 0.212 0.000 2.248 264 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 264 I C 2.209 178.528 176.117 0.336 0.000 1.107 264 I CA 1.326 62.809 61.300 0.305 0.000 1.373 264 I CB -0.488 37.770 38.000 0.429 0.000 1.055 264 I HN 0.331 nan 8.210 nan 0.000 0.418 265 D N 0.690 121.257 120.400 0.279 0.000 2.117 265 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 265 D C 1.929 178.346 176.300 0.195 0.000 0.982 265 D CA 1.123 55.268 54.000 0.243 0.000 0.828 265 D CB -0.441 40.470 40.800 0.186 0.000 0.967 265 D HN 0.292 nan 8.370 nan 0.000 0.464 266 N N 0.156 118.955 118.700 0.165 0.000 2.043 266 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 266 N C 1.775 177.370 175.510 0.143 0.000 1.037 266 N CA 0.681 53.806 53.050 0.126 0.000 0.851 266 N CB -0.826 37.719 38.487 0.097 0.000 1.027 266 N HN 0.298 nan 8.380 nan 0.000 0.422 267 Y N 1.658 121.992 120.300 0.056 0.000 2.114 267 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 267 Y C 1.731 177.660 175.900 0.049 0.000 1.165 267 Y CA 1.840 59.952 58.100 0.020 0.000 1.148 267 Y CB -0.181 38.277 38.460 -0.004 0.000 0.972 267 Y HN 0.067 nan 8.280 nan 0.000 0.504 268 D N -0.986 119.642 120.400 0.381 0.000 2.123 268 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 268 D C 2.329 178.757 176.300 0.213 0.000 0.992 268 D CA 1.735 55.956 54.000 0.370 0.000 0.833 268 D CB -0.310 40.673 40.800 0.304 0.000 0.954 268 D HN 0.274 nan 8.370 nan 0.000 0.455 269 S N -0.113 115.677 115.700 0.151 0.000 2.355 269 S HA -0.040 4.430 4.470 -0.000 0.000 0.222 269 S C 2.163 176.804 174.600 0.069 0.000 1.031 269 S CA 0.392 58.651 58.200 0.097 0.000 0.993 269 S CB -0.112 63.137 63.200 0.081 0.000 0.859 269 S HN 0.242 nan 8.310 nan 0.000 0.453 270 I N 1.778 122.371 120.570 0.038 0.000 2.127 270 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 270 I C 2.513 178.643 176.117 0.022 0.000 1.075 270 I CA 1.392 62.692 61.300 -0.000 0.000 1.334 270 I CB -0.914 37.042 38.000 -0.073 0.000 1.040 270 I HN 0.312 nan 8.210 nan 0.000 0.405 271 T N -0.276 114.303 114.554 0.041 0.000 2.788 271 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 271 T C 2.042 176.806 174.700 0.106 0.000 1.044 271 T CA 1.678 63.837 62.100 0.098 0.000 1.139 271 T CB -0.245 68.775 68.868 0.253 0.000 0.867 271 T HN 0.261 nan 8.240 nan 0.000 0.454 272 S N 1.264 117.027 115.700 0.105 0.000 2.387 272 S HA -0.038 4.432 4.470 -0.000 0.000 0.226 272 S C 2.519 177.163 174.600 0.073 0.000 1.026 272 S CA 0.763 59.010 58.200 0.078 0.000 0.972 272 S CB -0.350 62.892 63.200 0.069 0.000 0.814 272 S HN 0.429 nan 8.310 nan 0.000 0.477 273 S N 1.424 117.164 115.700 0.067 0.000 2.359 273 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 273 S C 2.150 176.793 174.600 0.072 0.000 1.035 273 S CA 1.676 59.911 58.200 0.058 0.000 1.018 273 S CB -0.719 62.507 63.200 0.043 0.000 0.876 273 S HN 0.577 nan 8.310 nan 0.000 0.448 274 T N 2.353 116.958 114.554 0.086 0.000 2.720 274 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 274 T C 1.812 176.659 174.700 0.245 0.000 1.037 274 T CA 1.073 63.254 62.100 0.135 0.000 1.144 274 T CB -0.243 68.713 68.868 0.147 0.000 0.864 274 T HN 0.220 nan 8.240 nan 0.000 0.444 275 M N 1.190 120.903 119.600 0.190 0.000 2.213 275 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 275 M C 1.689 178.094 176.300 0.175 0.000 1.062 275 M CA 1.253 56.661 55.300 0.181 0.000 1.105 275 M CB -0.994 31.649 32.600 0.071 0.000 1.385 275 M HN 0.160 nan 8.290 nan 0.000 0.417 276 D N -0.026 120.447 120.400 0.122 0.000 2.097 276 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 276 D C 2.103 178.467 176.300 0.106 0.000 0.989 276 D CA 1.237 55.294 54.000 0.094 0.000 0.827 276 D CB -0.156 40.682 40.800 0.064 0.000 0.966 276 D HN 0.187 nan 8.370 nan 0.000 0.456 277 S N -0.063 115.694 115.700 0.094 0.000 2.359 277 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 277 S C 1.858 176.483 174.600 0.042 0.000 1.035 277 S CA 0.737 58.959 58.200 0.035 0.000 1.018 277 S CB -0.492 62.680 63.200 -0.046 0.000 0.876 277 S HN 0.226 nan 8.310 nan 0.000 0.448 278 F N 1.314 121.277 119.950 0.022 0.000 2.202 278 F HA -0.133 4.394 4.527 -0.000 0.000 0.301 278 F C 2.865 178.713 175.800 0.080 0.000 1.082 278 F CA 1.260 59.272 58.000 0.021 0.000 1.313 278 F CB -0.371 38.621 39.000 -0.014 0.000 1.024 278 F HN 0.179 nan 8.300 nan 0.000 0.495 279 S N -0.457 115.389 115.700 0.245 0.000 2.377 279 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 279 S C 1.737 176.411 174.600 0.124 0.000 1.030 279 S CA 1.354 59.648 58.200 0.156 0.000 0.970 279 S CB -0.278 62.983 63.200 0.102 0.000 0.830 279 S HN 0.262 nan 8.310 nan 0.000 0.473 280 D N 0.574 121.040 120.400 0.110 0.000 2.144 280 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 280 D C 1.501 177.843 176.300 0.070 0.000 0.978 280 D CA 0.592 54.632 54.000 0.066 0.000 0.833 280 D CB -0.526 40.303 40.800 0.048 0.000 0.961 280 D HN 0.450 nan 8.370 nan 0.000 0.470 281 F N 2.003 121.930 119.950 -0.038 0.000 2.147 281 F HA -0.263 4.264 4.527 -0.000 0.000 0.301 281 F C 2.162 177.936 175.800 -0.043 0.000 1.084 281 F CA 1.386 59.349 58.000 -0.061 0.000 1.268 281 F CB 0.031 38.975 39.000 -0.093 0.000 1.009 281 F HN -0.141 nan 8.300 nan 0.000 0.486 282 Q N -0.060 119.771 119.800 0.051 0.000 2.124 282 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 282 Q C 0.709 176.637 176.000 -0.119 0.000 0.977 282 Q CA 1.027 56.814 55.803 -0.027 0.000 0.850 282 Q CB -0.609 28.161 28.738 0.054 0.000 0.901 282 Q HN 0.452 nan 8.270 nan 0.000 0.429 283 Q N 0.980 120.719 119.800 -0.102 0.000 2.389 283 Q HA 0.243 4.583 4.340 -0.000 0.000 0.244 283 Q C -0.455 175.431 176.000 -0.190 0.000 1.056 283 Q CA -0.110 55.626 55.803 -0.111 0.000 0.908 283 Q CB 0.271 28.972 28.738 -0.062 0.000 1.273 283 Q HN 0.273 nan 8.270 nan 0.000 0.471 284 I N 2.106 122.526 120.570 -0.251 0.000 2.441 284 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 284 I C 0.192 176.049 176.117 -0.434 0.000 1.049 284 I CA -0.357 60.704 61.300 -0.397 0.000 1.381 284 I CB 0.985 38.682 38.000 -0.505 0.000 1.409 284 I HN 0.089 nan 8.210 nan 0.000 0.523 285 V N 7.787 127.474 119.914 -0.377 0.000 2.350 285 V HA 0.237 4.357 4.120 -0.000 0.000 0.276 285 V C -0.527 175.399 176.094 -0.281 0.000 1.028 285 V CA -0.463 61.685 62.300 -0.253 0.000 0.860 285 V CB 0.522 32.267 31.823 -0.131 0.000 0.990 285 V HN 0.379 nan 8.190 nan 0.000 0.453 286 Y N 3.600 123.888 120.300 -0.020 0.000 2.316 286 Y HA 0.445 4.995 4.550 0.000 0.000 0.331 286 Y C 0.344 176.208 175.900 -0.060 0.000 1.083 286 Y CA -0.554 57.538 58.100 -0.014 0.000 1.206 286 Y CB 1.355 39.850 38.460 0.059 0.000 1.195 286 Y HN 0.318 nan 8.280 nan 0.000 0.497 287 V N 5.946 125.918 119.914 0.097 0.000 2.350 287 V HA 0.235 4.355 4.120 -0.000 0.000 0.276 287 V C -0.200 175.907 176.094 0.021 0.000 1.028 287 V CA -0.759 61.557 62.300 0.026 0.000 0.860 287 V CB 0.853 32.683 31.823 0.012 0.000 0.990 287 V HN 0.595 nan 8.190 nan 0.000 0.453 288 L N 5.687 126.881 121.223 -0.048 0.000 2.272 288 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 288 L C 0.593 177.462 176.870 -0.001 0.000 1.045 288 L CA -0.297 54.505 54.840 -0.063 0.000 0.842 288 L CB 0.779 42.675 42.059 -0.272 0.000 1.224 288 L HN 0.711 nan 8.230 nan 0.000 0.430 289 K N 1.590 122.015 120.400 0.041 0.000 2.248 289 K HA 0.496 4.816 4.320 -0.000 0.000 0.281 289 K C 0.740 177.383 176.600 0.072 0.000 1.054 289 K CA 0.251 56.566 56.287 0.046 0.000 0.903 289 K CB 0.395 32.918 32.500 0.038 0.000 1.077 289 K HN 0.789 nan 8.250 nan 0.000 0.474 290 N N 1.129 119.868 118.700 0.065 0.000 2.650 290 N HA -0.179 4.561 4.740 -0.000 0.000 0.272 290 N C -0.131 175.439 175.510 0.100 0.000 1.058 290 N CA 1.185 54.273 53.050 0.064 0.000 0.765 290 N CB -2.190 36.319 38.487 0.036 0.000 0.902 290 N HN 1.298 nan 8.380 nan 0.000 0.551 291 Y N 0.239 120.530 120.300 -0.015 0.000 2.526 291 Y HA 0.351 4.901 4.550 -0.000 0.000 0.330 291 Y C 1.310 177.210 175.900 0.000 0.000 1.156 291 Y CA 0.409 58.503 58.100 -0.010 0.000 1.419 291 Y CB 0.856 39.291 38.460 -0.042 0.000 1.250 291 Y HN 0.565 nan 8.280 nan 0.000 0.540 292 D N 3.218 123.323 120.400 -0.491 0.000 2.097 292 D HA -0.005 4.635 4.640 -0.000 0.000 0.197 292 D C 0.835 176.774 176.300 -0.601 0.000 0.984 292 D CA 1.311 55.049 54.000 -0.436 0.000 0.826 292 D CB -0.244 40.403 40.800 -0.254 0.000 0.973 292 D HN 0.767 nan 8.370 nan 0.000 0.460 293 G N -1.384 106.732 108.800 -1.139 0.000 2.442 293 G HA2 0.381 4.341 3.960 -0.000 0.000 0.249 293 G HA3 0.381 4.341 3.960 -0.000 0.000 0.249 293 G C 0.687 175.376 174.900 -0.350 0.000 1.263 293 G CA 0.354 45.073 45.100 -0.634 0.000 0.846 293 G HN 0.359 nan 8.290 nan 0.000 0.555 294 E N 0.566 120.695 120.200 -0.118 0.000 2.140 294 E HA 0.085 4.435 4.350 -0.000 0.000 0.191 294 E C 1.493 178.127 176.600 0.057 0.000 0.973 294 E CA 0.766 57.154 56.400 -0.020 0.000 0.829 294 E CB -1.070 28.617 29.700 -0.022 0.000 0.781 294 E HN 1.050 nan 8.360 nan 0.000 0.466 295 N N 1.985 120.727 118.700 0.070 0.000 2.520 295 N HA 0.329 5.069 4.740 -0.000 0.000 0.273 295 N C -1.471 174.143 175.510 0.173 0.000 1.155 295 N CA -0.657 52.453 53.050 0.099 0.000 0.967 295 N CB 0.405 38.938 38.487 0.077 0.000 1.092 295 N HN 0.135 nan 8.380 nan 0.000 0.457 296 P HA 0.052 nan 4.420 nan 0.000 0.221 296 P C 1.917 179.309 177.300 0.152 0.000 1.155 296 P CA 1.510 64.686 63.100 0.128 0.000 0.812 296 P CB 0.144 31.885 31.700 0.069 0.000 0.801 297 K N 0.564 121.038 120.400 0.123 0.000 2.032 297 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 297 K C 2.280 178.966 176.600 0.143 0.000 1.048 297 K CA 2.366 58.722 56.287 0.115 0.000 0.927 297 K CB -2.081 30.466 32.500 0.079 0.000 0.712 297 K HN 0.324 nan 8.250 nan 0.000 0.441 298 E N 0.146 120.441 120.200 0.157 0.000 2.097 298 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 298 E C 1.860 178.582 176.600 0.204 0.000 1.000 298 E CA 1.658 58.156 56.400 0.162 0.000 0.804 298 E CB -0.878 28.916 29.700 0.157 0.000 0.740 298 E HN 0.745 nan 8.360 nan 0.000 0.454 299 F N 2.099 122.118 119.950 0.116 0.000 2.031 299 F HA -0.169 4.358 4.527 -0.000 0.000 0.295 299 F C 2.735 178.529 175.800 -0.009 0.000 1.133 299 F CA 3.035 61.059 58.000 0.041 0.000 1.188 299 F CB -0.546 38.382 39.000 -0.121 0.000 0.974 299 F HN 0.236 nan 8.300 nan 0.000 0.473 300 T N 0.312 114.899 114.554 0.054 0.000 2.788 300 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 300 T C 2.159 176.809 174.700 -0.082 0.000 1.044 300 T CA 1.218 63.279 62.100 -0.066 0.000 1.139 300 T CB -1.141 67.796 68.868 0.115 0.000 0.867 300 T HN 0.375 nan 8.240 nan 0.000 0.454 301 A N 1.959 124.807 122.820 0.046 0.000 1.873 301 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 301 A C 2.261 179.938 177.584 0.154 0.000 1.186 301 A CA 1.651 53.794 52.037 0.175 0.000 0.616 301 A CB -1.053 18.044 19.000 0.161 0.000 0.823 301 A HN 0.581 nan 8.150 nan 0.000 0.442 302 N N -0.829 117.902 118.700 0.051 0.000 2.166 302 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 302 N C 1.707 177.200 175.510 -0.029 0.000 1.019 302 N CA 1.285 54.373 53.050 0.064 0.000 0.856 302 N CB -0.127 38.374 38.487 0.024 0.000 0.993 302 N HN 0.421 nan 8.380 nan 0.000 0.426 303 L N 0.899 121.960 121.223 -0.270 0.000 2.131 303 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 303 L C 2.144 178.866 176.870 -0.247 0.000 1.087 303 L CA 1.422 56.048 54.840 -0.356 0.000 0.767 303 L CB -0.307 41.304 42.059 -0.747 0.000 0.917 303 L HN -0.014 nan 8.230 nan 0.000 0.441 304 R N -2.187 118.165 120.500 -0.247 0.000 2.115 304 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 304 R C 1.547 177.566 176.300 -0.469 0.000 1.100 304 R CA 1.651 57.543 56.100 -0.347 0.000 0.980 304 R CB -0.100 29.964 30.300 -0.393 0.000 0.875 304 R HN 0.490 nan 8.270 nan 0.000 0.445 305 Y N -1.965 118.249 120.300 -0.144 0.000 2.483 305 Y HA 0.240 4.790 4.550 0.000 0.000 0.258 305 Y C 0.444 176.056 175.900 -0.480 0.000 1.083 305 Y CA -0.203 57.735 58.100 -0.271 0.000 1.283 305 Y CB 0.676 38.973 38.460 -0.271 0.000 1.178 305 Y HN -0.012 nan 8.280 nan 0.000 0.515 306 H N -1.944 117.159 119.070 0.055 0.000 2.834 306 H HA 0.433 4.989 4.556 -0.000 0.000 0.369 306 H C 0.778 176.085 175.328 -0.036 0.000 1.174 306 H CA 0.264 56.320 56.048 0.013 0.000 1.165 306 H CB 1.688 31.459 29.762 0.015 0.000 1.820 306 H HN 0.080 nan 8.280 nan 0.000 0.558 307 S N 1.089 116.847 115.700 0.096 0.000 2.555 307 S HA 0.117 4.587 4.470 -0.000 0.000 0.230 307 S C 0.953 175.553 174.600 0.001 0.000 0.978 307 S CA 0.383 58.597 58.200 0.023 0.000 0.934 307 S CB -0.061 63.154 63.200 0.026 0.000 0.766 307 S HN 0.222 nan 8.310 nan 0.000 0.533 308 V N 1.601 121.526 119.914 0.018 0.000 2.617 308 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 308 V C -0.234 175.840 176.094 -0.034 0.000 1.048 308 V CA -0.659 61.641 62.300 -0.001 0.000 0.964 308 V CB 1.504 33.332 31.823 0.008 0.000 1.004 308 V HN 0.391 nan 8.190 nan 0.000 0.466 309 I N 3.139 123.707 120.570 -0.003 0.000 2.447 309 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 309 I C 0.287 176.471 176.117 0.112 0.000 1.023 309 I CA -0.580 60.753 61.300 0.055 0.000 1.083 309 I CB 1.693 39.725 38.000 0.054 0.000 1.245 309 I HN 0.740 nan 8.210 nan 0.000 0.434 310 K N 5.610 126.103 120.400 0.155 0.000 2.258 310 K HA 0.726 5.046 4.320 -0.000 0.000 0.284 310 K C -0.935 175.734 176.600 0.116 0.000 1.051 310 K CA -0.342 56.001 56.287 0.092 0.000 0.923 310 K CB 1.529 34.044 32.500 0.025 0.000 1.046 310 K HN 0.406 nan 8.250 nan 0.000 0.474 311 V N 2.619 122.577 119.914 0.073 0.000 2.623 311 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 311 V C 0.197 176.302 176.094 0.019 0.000 1.054 311 V CA -0.336 62.007 62.300 0.072 0.000 0.882 311 V CB 1.797 33.691 31.823 0.118 0.000 1.002 311 V HN 1.158 nan 8.190 nan 0.000 0.424 312 S N 3.682 119.376 115.700 -0.010 0.000 2.748 312 S HA 0.984 5.454 4.470 -0.000 0.000 0.299 312 S C 0.607 175.206 174.600 -0.001 0.000 1.119 312 S CA 0.161 58.352 58.200 -0.015 0.000 0.997 312 S CB 1.550 64.725 63.200 -0.041 0.000 1.223 312 S HN 2.219 nan 8.310 nan 0.000 0.541 313 G N 0.723 109.520 108.800 -0.005 0.000 2.547 313 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.271 313 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.271 313 G C -0.329 174.576 174.900 0.008 0.000 1.209 313 G CA 0.418 45.519 45.100 0.002 0.000 0.959 313 G HN 0.786 nan 8.290 nan 0.000 0.563 314 D N 1.529 121.936 120.400 0.012 0.000 2.440 314 D HA 0.328 4.968 4.640 -0.000 0.000 0.216 314 D C 1.546 177.858 176.300 0.021 0.000 1.150 314 D CA 0.815 54.824 54.000 0.015 0.000 0.832 314 D CB 0.286 41.093 40.800 0.011 0.000 0.992 314 D HN 0.644 nan 8.370 nan 0.000 0.502 315 G N 0.315 109.132 108.800 0.028 0.000 2.529 315 G HA2 0.481 4.441 3.960 -0.000 0.000 0.234 315 G HA3 0.481 4.441 3.960 -0.000 0.000 0.234 315 G C 0.477 175.404 174.900 0.045 0.000 1.527 315 G CA 0.402 45.525 45.100 0.038 0.000 1.062 315 G HN 0.329 nan 8.290 nan 0.000 0.558 316 G N -3.515 105.321 108.800 0.060 0.000 2.327 316 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 316 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 316 G C -2.011 172.937 174.900 0.080 0.000 1.290 316 G CA -0.040 45.100 45.100 0.067 0.000 0.857 316 G HN 1.140 nan 8.290 nan 0.000 0.520 317 V N 1.537 121.504 119.914 0.087 0.000 2.407 317 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 317 V C -1.044 175.111 176.094 0.102 0.000 1.018 317 V CA -0.877 61.490 62.300 0.111 0.000 0.842 317 V CB 1.505 33.418 31.823 0.150 0.000 0.996 317 V HN 0.643 nan 8.190 nan 0.000 0.426 318 D N 2.837 123.287 120.400 0.083 0.000 2.163 318 D HA 0.526 5.166 4.640 -0.000 0.000 0.248 318 D C 0.154 176.482 176.300 0.047 0.000 1.035 318 D CA -0.023 54.008 54.000 0.052 0.000 0.872 318 D CB 2.448 43.264 40.800 0.026 0.000 1.183 318 D HN 0.656 nan 8.370 nan 0.000 0.445 319 T N -0.777 113.774 114.554 -0.004 0.000 2.823 319 T HA 0.622 4.972 4.350 -0.000 0.000 0.279 319 T C -0.006 174.627 174.700 -0.111 0.000 0.998 319 T CA -0.886 61.153 62.100 -0.102 0.000 0.994 319 T CB 0.896 69.667 68.868 -0.162 0.000 0.960 319 T HN 0.160 nan 8.240 nan 0.000 0.448 320 L N 2.864 123.998 121.223 -0.149 0.000 2.296 320 L HA 0.626 4.966 4.340 -0.000 0.000 0.286 320 L C 0.460 177.228 176.870 -0.169 0.000 1.023 320 L CA -0.852 53.916 54.840 -0.119 0.000 0.812 320 L CB 1.578 43.584 42.059 -0.089 0.000 1.223 320 L HN 0.595 nan 8.230 nan 0.000 0.421 321 R N 1.888 122.303 120.500 -0.141 0.000 2.686 321 R HA 0.660 5.000 4.340 -0.000 0.000 0.286 321 R C -0.485 175.777 176.300 -0.063 0.000 0.969 321 R CA -0.652 55.335 56.100 -0.188 0.000 0.898 321 R CB 2.170 32.302 30.300 -0.280 0.000 1.183 321 R HN 0.747 nan 8.270 nan 0.000 0.456 322 A N 2.594 125.397 122.820 -0.029 0.000 2.546 322 A HA -0.014 4.306 4.320 -0.000 0.000 0.243 322 A C -0.025 177.648 177.584 0.148 0.000 1.063 322 A CA 0.331 52.407 52.037 0.065 0.000 0.757 322 A CB 0.133 19.183 19.000 0.083 0.000 0.991 322 A HN 0.774 nan 8.150 nan 0.000 0.503 323 E N 1.839 122.072 120.200 0.056 0.000 2.289 323 E HA 0.384 4.734 4.350 -0.000 0.000 0.278 323 E C -0.911 175.659 176.600 -0.050 0.000 1.032 323 E CA -0.234 56.175 56.400 0.015 0.000 0.854 323 E CB 0.438 30.135 29.700 -0.006 0.000 1.046 323 E HN 0.571 nan 8.360 nan 0.000 0.409 324 I N 6.854 127.328 120.570 -0.161 0.000 2.312 324 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 324 I C -1.615 174.381 176.117 -0.202 0.000 1.008 324 I CA -1.908 59.224 61.300 -0.281 0.000 1.226 324 I CB 1.469 39.081 38.000 -0.646 0.000 1.371 324 I HN 0.433 nan 8.210 nan 0.000 0.468 325 P HA 0.082 nan 4.420 nan 0.000 0.249 325 P C 1.239 178.506 177.300 -0.056 0.000 1.593 325 P CA 0.005 63.061 63.100 -0.072 0.000 0.896 325 P CB 0.247 31.924 31.700 -0.039 0.000 1.581 326 V N 0.404 120.271 119.914 -0.077 0.000 2.317 326 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 326 V C 2.232 178.322 176.094 -0.007 0.000 1.065 326 V CA 2.257 64.550 62.300 -0.011 0.000 1.049 326 V CB -0.717 31.108 31.823 0.003 0.000 0.651 326 V HN 0.226 nan 8.190 nan 0.000 0.450 327 D N -0.128 120.257 120.400 -0.025 0.000 2.077 327 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 327 D C 2.435 178.725 176.300 -0.016 0.000 0.986 327 D CA 1.833 55.823 54.000 -0.018 0.000 0.829 327 D CB -0.260 40.526 40.800 -0.023 0.000 0.983 327 D HN 0.475 nan 8.370 nan 0.000 0.453 328 S N 1.274 116.962 115.700 -0.020 0.000 2.359 328 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 328 S C 2.187 176.774 174.600 -0.022 0.000 1.035 328 S CA 1.292 59.481 58.200 -0.019 0.000 1.018 328 S CB -0.452 62.737 63.200 -0.019 0.000 0.876 328 S HN 0.368 nan 8.310 nan 0.000 0.448 329 A N 2.288 125.094 122.820 -0.023 0.000 1.859 329 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 329 A C 2.479 180.037 177.584 -0.043 0.000 1.198 329 A CA 2.178 54.196 52.037 -0.032 0.000 0.629 329 A CB -1.488 17.503 19.000 -0.016 0.000 0.830 329 A HN 0.621 nan 8.150 nan 0.000 0.446 330 A N -0.574 122.232 122.820 -0.023 0.000 1.978 330 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 330 A C 2.095 179.668 177.584 -0.018 0.000 1.170 330 A CA 2.295 54.322 52.037 -0.017 0.000 0.636 330 A CB -0.445 18.558 19.000 0.006 0.000 0.810 330 A HN 0.633 nan 8.150 nan 0.000 0.448 331 K N -0.383 120.006 120.400 -0.017 0.000 2.057 331 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 331 K C 1.988 178.577 176.600 -0.018 0.000 1.050 331 K CA 1.666 57.945 56.287 -0.013 0.000 0.935 331 K CB -0.123 32.370 32.500 -0.012 0.000 0.715 331 K HN 0.392 nan 8.250 nan 0.000 0.439 332 E N 0.760 120.942 120.200 -0.029 0.000 2.028 332 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 332 E C 1.870 178.441 176.600 -0.048 0.000 0.984 332 E CA 1.219 57.599 56.400 -0.034 0.000 0.800 332 E CB -0.244 29.433 29.700 -0.038 0.000 0.758 332 E HN 0.293 nan 8.360 nan 0.000 0.448 333 L N 0.790 121.953 121.223 -0.100 0.000 2.137 333 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 333 L C 2.586 179.449 176.870 -0.011 0.000 1.085 333 L CA 1.868 56.606 54.840 -0.170 0.000 0.760 333 L CB -0.475 41.416 42.059 -0.280 0.000 0.893 333 L HN 0.364 nan 8.230 nan 0.000 0.434 334 E N 0.239 120.444 120.200 0.009 0.000 2.072 334 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 334 E C 2.359 178.982 176.600 0.038 0.000 0.985 334 E CA 1.047 57.473 56.400 0.043 0.000 0.801 334 E CB 0.046 29.761 29.700 0.024 0.000 0.750 334 E HN 0.316 nan 8.360 nan 0.000 0.452 335 R N 0.427 120.937 120.500 0.017 0.000 2.062 335 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 335 R C 2.452 178.763 176.300 0.019 0.000 1.136 335 R CA 1.570 57.676 56.100 0.010 0.000 0.948 335 R CB -0.387 29.914 30.300 0.001 0.000 0.845 335 R HN 0.214 nan 8.270 nan 0.000 0.430 336 I N 1.197 121.786 120.570 0.032 0.000 2.113 336 I HA -0.403 3.767 4.170 -0.000 0.000 0.242 336 I C 2.873 179.011 176.117 0.035 0.000 1.064 336 I CA 1.737 63.069 61.300 0.053 0.000 1.320 336 I CB -0.444 37.622 38.000 0.110 0.000 1.028 336 I HN 0.433 nan 8.210 nan 0.000 0.406 337 Q N 0.294 120.153 119.800 0.098 0.000 2.112 337 Q HA -0.321 4.019 4.340 -0.000 0.000 0.206 337 Q C 1.976 177.987 176.000 0.020 0.000 0.987 337 Q CA 2.402 58.208 55.803 0.006 0.000 0.858 337 Q CB -0.314 28.520 28.738 0.161 0.000 0.905 337 Q HN 0.608 nan 8.270 nan 0.000 0.420 338 D N -0.228 120.190 120.400 0.030 0.000 2.117 338 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 338 D C 1.273 177.573 176.300 -0.001 0.000 0.982 338 D CA 1.223 55.231 54.000 0.013 0.000 0.828 338 D CB 0.094 40.883 40.800 -0.019 0.000 0.967 338 D HN 0.349 nan 8.370 nan 0.000 0.464 339 E N 0.019 120.205 120.200 -0.023 0.000 2.077 339 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 339 E C 2.207 178.752 176.600 -0.091 0.000 0.989 339 E CA 0.229 56.604 56.400 -0.042 0.000 0.800 339 E CB -0.081 29.606 29.700 -0.023 0.000 0.746 339 E HN 0.151 nan 8.360 nan 0.000 0.452 340 L N 0.440 121.576 121.223 -0.144 0.000 1.991 340 L HA -0.271 4.069 4.340 -0.000 0.000 0.221 340 L C 2.056 178.651 176.870 -0.458 0.000 1.079 340 L CA 1.902 56.560 54.840 -0.303 0.000 0.778 340 L CB -0.938 40.824 42.059 -0.496 0.000 0.893 340 L HN 0.224 nan 8.230 nan 0.000 0.437 341 Y N -0.711 119.353 120.300 -0.394 0.000 2.333 341 Y HA -0.250 4.300 4.550 -0.000 0.000 0.290 341 Y C 2.507 178.162 175.900 -0.408 0.000 1.144 341 Y CA 1.564 59.386 58.100 -0.462 0.000 1.228 341 Y CB -0.170 38.128 38.460 -0.270 0.000 0.985 341 Y HN 0.250 nan 8.280 nan 0.000 0.542 342 K N -0.802 119.516 120.400 -0.138 0.000 2.029 342 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 342 K C 2.259 178.771 176.600 -0.147 0.000 1.042 342 K CA 1.179 57.391 56.287 -0.123 0.000 0.949 342 K CB -0.235 32.219 32.500 -0.076 0.000 0.740 342 K HN -0.019 nan 8.250 nan 0.000 0.442 343 S N 0.836 116.463 115.700 -0.121 0.000 2.420 343 S HA -0.154 4.316 4.470 -0.000 0.000 0.237 343 S C 1.638 176.219 174.600 -0.031 0.000 1.023 343 S CA 1.324 59.502 58.200 -0.037 0.000 0.991 343 S CB -0.096 63.134 63.200 0.049 0.000 0.792 343 S HN 0.408 nan 8.310 nan 0.000 0.488 344 A N 0.059 122.687 122.820 -0.322 0.000 2.345 344 A HA 0.314 4.634 4.320 -0.000 0.000 0.225 344 A C 0.521 177.869 177.584 -0.392 0.000 1.243 344 A CA -0.256 51.497 52.037 -0.473 0.000 0.875 344 A CB -0.201 17.882 19.000 -1.528 0.000 0.929 344 A HN 0.372 nan 8.150 nan 0.000 0.502 345 Q N -0.882 118.751 119.800 -0.279 0.000 2.426 345 Q HA -0.209 4.131 4.340 -0.000 0.000 0.359 345 Q C 0.210 176.053 176.000 -0.263 0.000 1.381 345 Q CA 0.453 56.126 55.803 -0.217 0.000 1.060 345 Q CB -1.480 27.174 28.738 -0.140 0.000 1.253 345 Q HN 0.865 nan 8.270 nan 0.000 0.363 346 A N -0.295 122.323 122.820 -0.336 0.000 2.344 346 A HA 0.854 5.174 4.320 -0.000 0.000 0.307 346 A C -0.501 177.000 177.584 -0.138 0.000 1.151 346 A CA -0.594 51.272 52.037 -0.285 0.000 0.842 346 A CB 1.612 20.279 19.000 -0.555 0.000 1.350 346 A HN 0.164 nan 8.150 nan 0.000 0.459 347 V N 1.392 121.234 119.914 -0.119 0.000 2.435 347 V HA 0.355 4.475 4.120 -0.000 0.000 0.290 347 V C -0.903 175.175 176.094 -0.026 0.000 1.030 347 V CA -0.403 61.754 62.300 -0.239 0.000 0.881 347 V CB 1.631 33.066 31.823 -0.646 0.000 0.983 347 V HN 0.869 nan 8.190 nan 0.000 0.445 348 D N 3.669 123.934 120.400 -0.225 0.000 2.454 348 D HA 0.226 4.866 4.640 -0.000 0.000 0.225 348 D C 0.575 176.740 176.300 -0.225 0.000 1.081 348 D CA -0.379 53.411 54.000 -0.350 0.000 0.864 348 D CB 0.739 40.945 40.800 -0.990 0.000 1.040 348 D HN 0.706 nan 8.370 nan 0.000 0.517 349 N N 1.783 120.421 118.700 -0.103 0.000 2.322 349 N HA 0.005 4.745 4.740 -0.000 0.000 0.216 349 N C 0.063 175.549 175.510 -0.039 0.000 1.144 349 N CA -0.535 52.474 53.050 -0.068 0.000 0.830 349 N CB 0.362 38.834 38.487 -0.024 0.000 1.034 349 N HN 0.049 nan 8.380 nan 0.000 0.484 350 S N 2.647 118.315 115.700 -0.054 0.000 2.550 350 S HA 0.041 4.511 4.470 -0.000 0.000 0.285 350 S C -1.745 172.832 174.600 -0.037 0.000 1.326 350 S CA -0.502 57.677 58.200 -0.034 0.000 1.037 350 S CB 0.163 63.335 63.200 -0.048 0.000 0.838 350 S HN 0.337 nan 8.310 nan 0.000 0.519 351 P HA 0.295 nan 4.420 nan 0.000 0.277 351 P C -0.638 176.648 177.300 -0.023 0.000 1.240 351 P CA -0.438 62.653 63.100 -0.015 0.000 0.798 351 P CB 0.472 32.169 31.700 -0.004 0.000 0.979 352 E N 0.724 120.912 120.200 -0.021 0.000 2.105 352 E HA 0.128 4.478 4.350 -0.000 0.000 0.285 352 E C 0.608 177.198 176.600 -0.017 0.000 1.055 352 E CA 0.028 56.413 56.400 -0.024 0.000 0.843 352 E CB -0.048 29.639 29.700 -0.023 0.000 1.067 352 E HN 0.303 nan 8.360 nan 0.000 0.398 353 T N 4.127 118.670 114.554 -0.018 0.000 2.699 353 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 353 T C 1.069 175.762 174.700 -0.012 0.000 1.036 353 T CA 0.783 62.875 62.100 -0.013 0.000 1.147 353 T CB -0.101 68.758 68.868 -0.015 0.000 0.862 353 T HN 0.402 nan 8.240 nan 0.000 0.446 354 I N 1.953 122.514 120.570 -0.015 0.000 2.496 354 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 354 I C 1.307 177.419 176.117 -0.009 0.000 1.080 354 I CA -0.572 60.721 61.300 -0.012 0.000 1.404 354 I CB 0.168 38.159 38.000 -0.015 0.000 1.403 354 I HN 0.147 nan 8.210 nan 0.000 0.539 355 G N 4.105 112.902 108.800 -0.006 0.000 3.316 355 G HA2 0.373 4.333 3.960 -0.000 0.000 0.255 355 G HA3 0.373 4.333 3.960 -0.000 0.000 0.255 355 G C 0.778 175.677 174.900 -0.002 0.000 0.880 355 G CA 0.085 45.183 45.100 -0.003 0.000 1.956 355 G HN 0.955 nan 8.290 nan 0.000 0.634 356 G N 0.088 108.885 108.800 -0.004 0.000 2.709 356 G HA2 0.202 4.162 3.960 -0.000 0.000 0.197 356 G HA3 0.202 4.162 3.960 -0.000 0.000 0.197 356 G C 1.537 176.437 174.900 -0.000 0.000 1.111 356 G CA 0.749 45.847 45.100 -0.002 0.000 0.716 356 G HN 0.546 nan 8.290 nan 0.000 0.754 357 G N 1.327 110.126 108.800 -0.002 0.000 2.659 357 G HA2 0.030 3.990 3.960 -0.000 0.000 0.219 357 G HA3 0.030 3.990 3.960 -0.000 0.000 0.219 357 G C 1.640 176.546 174.900 0.011 0.000 1.105 357 G CA 1.610 46.711 45.100 0.002 0.000 0.727 357 G HN 0.701 nan 8.290 nan 0.000 0.583 358 A N 0.161 122.987 122.820 0.011 0.000 1.970 358 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 358 A C 1.884 179.477 177.584 0.014 0.000 1.170 358 A CA 1.421 53.466 52.037 0.014 0.000 0.645 358 A CB -0.616 18.392 19.000 0.013 0.000 0.816 358 A HN 0.477 nan 8.150 nan 0.000 0.447 359 T N -2.766 111.795 114.554 0.011 0.000 2.795 359 T HA 0.390 4.740 4.350 -0.000 0.000 0.314 359 T C 1.524 176.230 174.700 0.010 0.000 1.069 359 T CA -0.104 62.001 62.100 0.009 0.000 1.071 359 T CB 0.895 69.767 68.868 0.006 0.000 0.988 359 T HN 0.386 nan 8.240 nan 0.000 0.543 360 G N 1.720 110.523 108.800 0.006 0.000 2.586 360 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 360 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 360 G C -0.850 174.056 174.900 0.010 0.000 1.216 360 G CA 0.900 46.003 45.100 0.004 0.000 0.786 360 G HN 0.668 nan 8.290 nan 0.000 0.583 361 P HA 0.058 nan 4.420 nan 0.000 0.219 361 P C 2.053 179.362 177.300 0.015 0.000 1.150 361 P CA 1.732 64.838 63.100 0.010 0.000 0.814 361 P CB -0.155 31.548 31.700 0.005 0.000 0.787 362 A N -0.783 122.045 122.820 0.014 0.000 1.969 362 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 362 A C 2.138 179.739 177.584 0.029 0.000 1.169 362 A CA 1.277 53.322 52.037 0.013 0.000 0.635 362 A CB -1.488 17.517 19.000 0.008 0.000 0.810 362 A HN 0.138 nan 8.150 nan 0.000 0.445 363 L N -1.578 119.672 121.223 0.045 0.000 2.162 363 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 363 L C 2.512 179.460 176.870 0.130 0.000 1.086 363 L CA 1.250 56.144 54.840 0.092 0.000 0.778 363 L CB -0.357 41.746 42.059 0.074 0.000 0.928 363 L HN 0.456 nan 8.230 nan 0.000 0.446 364 E N 0.604 120.850 120.200 0.077 0.000 2.058 364 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 364 E C 2.130 178.778 176.600 0.080 0.000 0.997 364 E CA 1.280 57.726 56.400 0.076 0.000 0.801 364 E CB 0.179 29.901 29.700 0.037 0.000 0.746 364 E HN 0.249 nan 8.360 nan 0.000 0.450 365 K N 0.085 120.512 120.400 0.045 0.000 2.152 365 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 365 K C 2.220 178.823 176.600 0.005 0.000 1.048 365 K CA 0.966 57.264 56.287 0.018 0.000 0.933 365 K CB -0.202 32.297 32.500 -0.000 0.000 0.721 365 K HN 0.166 nan 8.250 nan 0.000 0.447 366 L N -0.116 121.121 121.223 0.022 0.000 2.046 366 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 366 L C 1.777 178.566 176.870 -0.134 0.000 1.077 366 L CA 1.727 56.535 54.840 -0.053 0.000 0.747 366 L CB -0.320 41.724 42.059 -0.023 0.000 0.896 366 L HN 0.103 nan 8.230 nan 0.000 0.432 367 Y N -0.752 119.517 120.300 -0.052 0.000 2.523 367 Y HA 0.187 4.737 4.550 -0.000 0.000 0.279 367 Y C 2.306 178.167 175.900 -0.066 0.000 1.139 367 Y CA 0.419 58.475 58.100 -0.074 0.000 1.296 367 Y CB -0.602 37.833 38.460 -0.041 0.000 1.045 367 Y HN 0.291 nan 8.280 nan 0.000 0.538 368 A N 0.749 123.610 122.820 0.069 0.000 1.906 368 A HA -0.296 4.024 4.320 -0.000 0.000 0.222 368 A C 2.185 179.767 177.584 -0.003 0.000 1.282 368 A CA 2.441 54.495 52.037 0.029 0.000 0.675 368 A CB -1.135 17.865 19.000 -0.000 0.000 0.838 368 A HN 0.495 nan 8.150 nan 0.000 0.469 369 L N -1.775 119.419 121.223 -0.049 0.000 2.056 369 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 369 L C 2.615 179.440 176.870 -0.075 0.000 1.078 369 L CA 1.228 56.025 54.840 -0.072 0.000 0.749 369 L CB -0.476 41.521 42.059 -0.104 0.000 0.901 369 L HN 0.508 nan 8.230 nan 0.000 0.433 370 L N -0.059 121.102 121.223 -0.104 0.000 2.046 370 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 370 L C 2.100 178.963 176.870 -0.012 0.000 1.077 370 L CA 1.830 56.597 54.840 -0.122 0.000 0.747 370 L CB -0.653 41.240 42.059 -0.276 0.000 0.896 370 L HN 0.189 nan 8.230 nan 0.000 0.432 371 D N -0.564 119.874 120.400 0.064 0.000 2.158 371 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 371 D C 2.207 178.555 176.300 0.080 0.000 0.995 371 D CA 1.569 55.662 54.000 0.156 0.000 0.846 371 D CB -0.136 40.754 40.800 0.149 0.000 0.941 371 D HN 0.322 nan 8.370 nan 0.000 0.456 372 L N 1.178 122.416 121.223 0.025 0.000 2.017 372 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 372 L C 2.191 179.054 176.870 -0.012 0.000 1.073 372 L CA 1.737 56.573 54.840 -0.006 0.000 0.745 372 L CB -0.315 41.724 42.059 -0.034 0.000 0.894 372 L HN -0.118 nan 8.230 nan 0.000 0.432 373 K N -0.779 119.612 120.400 -0.015 0.000 2.155 373 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 373 K C 1.862 178.476 176.600 0.023 0.000 1.052 373 K CA 1.080 57.357 56.287 -0.017 0.000 0.948 373 K CB -0.050 32.432 32.500 -0.030 0.000 0.728 373 K HN 0.401 nan 8.250 nan 0.000 0.448 374 A N 1.432 124.300 122.820 0.079 0.000 1.930 374 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 374 A C 1.696 179.292 177.584 0.020 0.000 1.175 374 A CA 1.465 53.574 52.037 0.121 0.000 0.627 374 A CB -0.499 18.696 19.000 0.325 0.000 0.815 374 A HN 0.372 nan 8.150 nan 0.000 0.443 375 N N -0.477 118.228 118.700 0.008 0.000 2.084 375 N HA -0.103 4.637 4.740 -0.000 0.000 0.190 375 N C 1.704 177.177 175.510 -0.062 0.000 1.030 375 N CA 1.679 54.706 53.050 -0.039 0.000 0.849 375 N CB -0.407 38.067 38.487 -0.021 0.000 1.012 375 N HN 0.504 nan 8.380 nan 0.000 0.423 376 M N 0.198 119.771 119.600 -0.045 0.000 2.086 376 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 376 M C 1.984 178.253 176.300 -0.053 0.000 1.067 376 M CA 1.545 56.816 55.300 -0.048 0.000 1.116 376 M CB -0.153 32.420 32.600 -0.045 0.000 1.348 376 M HN 0.230 nan 8.290 nan 0.000 0.407 377 A N -0.449 122.345 122.820 -0.043 0.000 1.940 377 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 377 A C 1.890 179.414 177.584 -0.100 0.000 1.176 377 A CA 2.084 54.096 52.037 -0.042 0.000 0.631 377 A CB -0.795 18.200 19.000 -0.008 0.000 0.814 377 A HN 0.621 nan 8.150 nan 0.000 0.446 378 E N -0.367 119.723 120.200 -0.182 0.000 2.028 378 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 378 E C 2.290 178.737 176.600 -0.255 0.000 0.988 378 E CA 0.928 57.097 56.400 -0.386 0.000 0.799 378 E CB -0.138 29.240 29.700 -0.536 0.000 0.755 378 E HN 0.559 nan 8.360 nan 0.000 0.447 379 R N 0.232 120.639 120.500 -0.154 0.000 2.113 379 R HA -0.199 4.141 4.340 -0.000 0.000 0.244 379 R C 2.318 178.594 176.300 -0.040 0.000 1.142 379 R CA 1.821 57.873 56.100 -0.080 0.000 0.953 379 R CB -0.183 30.084 30.300 -0.054 0.000 0.860 379 R HN -0.034 nan 8.270 nan 0.000 0.438 380 K N 0.293 120.671 120.400 -0.036 0.000 2.155 380 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 380 K C 1.832 178.460 176.600 0.047 0.000 1.052 380 K CA 0.920 57.206 56.287 -0.003 0.000 0.948 380 K CB -0.021 32.475 32.500 -0.006 0.000 0.728 380 K HN 0.172 nan 8.250 nan 0.000 0.448 381 I N -0.045 120.551 120.570 0.042 0.000 2.333 381 I HA -0.209 3.961 4.170 -0.000 0.000 0.246 381 I C 2.041 178.311 176.117 0.255 0.000 1.106 381 I CA 0.865 62.261 61.300 0.159 0.000 1.411 381 I CB -0.042 38.008 38.000 0.084 0.000 1.082 381 I HN 0.094 nan 8.210 nan 0.000 0.420 382 R N 0.801 121.393 120.500 0.153 0.000 2.083 382 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 382 R C 2.462 178.880 176.300 0.196 0.000 1.137 382 R CA 1.603 57.843 56.100 0.233 0.000 0.951 382 R CB -0.611 29.769 30.300 0.133 0.000 0.851 382 R HN 0.353 nan 8.270 nan 0.000 0.434 383 A N 0.869 123.749 122.820 0.100 0.000 1.873 383 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 383 A C 2.430 180.011 177.584 -0.006 0.000 1.193 383 A CA 2.090 54.154 52.037 0.046 0.000 0.629 383 A CB -1.418 17.583 19.000 0.002 0.000 0.826 383 A HN 0.511 nan 8.150 nan 0.000 0.447 384 G N -0.867 107.878 108.800 -0.091 0.000 2.418 384 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 384 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 384 G C 1.459 176.212 174.900 -0.245 0.000 1.158 384 G CA 1.163 45.970 45.100 -0.488 0.000 0.771 384 G HN 0.404 nan 8.290 nan 0.000 0.545 385 L N 0.234 121.587 121.223 0.216 0.000 2.217 385 L HA 0.178 4.518 4.340 -0.000 0.000 0.211 385 L C 2.917 180.062 176.870 0.457 0.000 1.107 385 L CA 1.084 56.175 54.840 0.418 0.000 0.783 385 L CB -0.282 42.118 42.059 0.569 0.000 0.919 385 L HN 0.112 nan 8.230 nan 0.000 0.442 386 R N -1.255 119.476 120.500 0.385 0.000 2.075 386 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 386 R C 2.135 178.669 176.300 0.390 0.000 1.126 386 R CA 1.515 57.860 56.100 0.409 0.000 0.963 386 R CB -0.582 29.885 30.300 0.280 0.000 0.858 386 R HN 0.256 nan 8.270 nan 0.000 0.435 387 L N 0.321 121.693 121.223 0.247 0.000 2.141 387 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 387 L C 1.999 179.072 176.870 0.339 0.000 1.094 387 L CA 1.377 56.363 54.840 0.244 0.000 0.763 387 L CB -0.369 41.711 42.059 0.035 0.000 0.908 387 L HN 0.051 nan 8.230 nan 0.000 0.437 388 F N -0.810 119.179 119.950 0.065 0.000 2.171 388 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 388 F C 1.741 177.586 175.800 0.074 0.000 1.090 388 F CA 1.510 59.514 58.000 0.007 0.000 1.293 388 F CB -0.284 38.711 39.000 -0.008 0.000 1.013 388 F HN 0.060 nan 8.300 nan 0.000 0.486 389 F N -0.578 119.552 119.950 0.300 0.000 2.456 389 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 389 F C 2.264 178.196 175.800 0.220 0.000 1.104 389 F CA 0.567 58.658 58.000 0.152 0.000 1.435 389 F CB -1.147 37.960 39.000 0.179 0.000 1.078 389 F HN 0.254 nan 8.300 nan 0.000 0.546 390 W N 0.113 121.596 121.300 0.306 0.000 2.358 390 W HA -0.274 4.386 4.660 0.000 0.000 0.303 390 W C 1.469 178.099 176.519 0.186 0.000 1.208 390 W CA 1.650 59.136 57.345 0.235 0.000 1.274 390 W CB -0.901 28.706 29.460 0.245 0.000 1.138 390 W HN 0.056 nan 8.180 nan 0.000 0.515 391 F N -0.135 119.894 119.950 0.132 0.000 2.186 391 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 391 F C 2.319 178.054 175.800 -0.108 0.000 1.090 391 F CA 1.563 59.533 58.000 -0.050 0.000 1.307 391 F CB -1.548 37.368 39.000 -0.140 0.000 1.019 391 F HN -0.201 nan 8.300 nan 0.000 0.489 392 F N 0.463 120.255 119.950 -0.264 0.000 2.234 392 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 392 F C 2.243 177.886 175.800 -0.261 0.000 1.087 392 F CA 0.953 58.584 58.000 -0.616 0.000 1.340 392 F CB -0.627 37.975 39.000 -0.663 0.000 1.031 392 F HN -0.085 nan 8.300 nan 0.000 0.500 393 A N -0.057 122.669 122.820 -0.158 0.000 1.930 393 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 393 A C 2.171 179.584 177.584 -0.285 0.000 1.175 393 A CA 1.486 53.400 52.037 -0.204 0.000 0.627 393 A CB -0.618 18.297 19.000 -0.143 0.000 0.815 393 A HN 0.354 nan 8.150 nan 0.000 0.443 394 E N -0.995 119.021 120.200 -0.308 0.000 2.077 394 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 394 E C 1.784 178.342 176.600 -0.070 0.000 0.989 394 E CA 1.557 57.831 56.400 -0.210 0.000 0.800 394 E CB -0.528 29.114 29.700 -0.096 0.000 0.746 394 E HN 0.845 nan 8.360 nan 0.000 0.452 395 Y N 1.245 121.470 120.300 -0.125 0.000 2.224 395 Y HA -0.151 4.399 4.550 -0.000 0.000 0.289 395 Y C 2.173 177.885 175.900 -0.313 0.000 1.146 395 Y CA 1.235 59.255 58.100 -0.133 0.000 1.182 395 Y CB -0.165 38.218 38.460 -0.128 0.000 0.983 395 Y HN -0.065 nan 8.280 nan 0.000 0.524 396 L N -0.090 120.848 121.223 -0.475 0.000 2.072 396 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 396 L C 2.745 179.363 176.870 -0.420 0.000 1.079 396 L CA 1.472 55.994 54.840 -0.529 0.000 0.752 396 L CB -0.587 41.222 42.059 -0.417 0.000 0.906 396 L HN 0.153 nan 8.230 nan 0.000 0.436 397 R N 0.530 120.821 120.500 -0.348 0.000 2.083 397 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 397 R C 1.955 178.078 176.300 -0.296 0.000 1.137 397 R CA 1.978 57.889 56.100 -0.316 0.000 0.951 397 R CB -0.062 30.071 30.300 -0.279 0.000 0.851 397 R HN 0.426 nan 8.270 nan 0.000 0.434 398 N N -0.789 117.727 118.700 -0.307 0.000 2.333 398 N HA -0.094 4.646 4.740 -0.000 0.000 0.178 398 N C 1.480 176.794 175.510 -0.327 0.000 1.018 398 N CA 1.262 54.143 53.050 -0.281 0.000 0.882 398 N CB -0.397 37.940 38.487 -0.250 0.000 0.984 398 N HN 0.154 nan 8.380 nan 0.000 0.434 399 T N -0.539 113.725 114.554 -0.483 0.000 3.118 399 T HA 0.154 4.504 4.350 -0.000 0.000 0.260 399 T C 1.014 175.518 174.700 -0.326 0.000 1.139 399 T CA 0.872 62.678 62.100 -0.491 0.000 1.085 399 T CB -0.469 67.878 68.868 -0.868 0.000 0.934 399 T HN 0.475 nan 8.240 nan 0.000 0.518 400 G N 1.472 110.093 108.800 -0.299 0.000 2.137 400 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.237 400 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.237 400 G C 0.540 175.319 174.900 -0.201 0.000 1.002 400 G CA 0.452 45.419 45.100 -0.220 0.000 0.702 400 G HN 0.552 nan 8.290 nan 0.000 0.515 401 K N 0.001 120.244 120.400 -0.262 0.000 2.397 401 K HA 0.497 4.817 4.320 -0.000 0.000 0.202 401 K C 1.098 177.586 176.600 -0.187 0.000 1.022 401 K CA 0.452 56.611 56.287 -0.212 0.000 1.141 401 K CB 0.683 32.955 32.500 -0.380 0.000 0.857 401 K HN 1.419 nan 8.250 nan 0.000 0.514 402 G N 1.543 110.153 108.800 -0.317 0.000 2.406 402 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.680 402 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.680 402 G C -2.120 172.266 174.900 -0.857 0.000 1.338 402 G CA -1.084 43.665 45.100 -0.584 0.000 0.941 402 G HN 0.132 nan 8.290 nan 0.000 0.633 403 D N -0.345 119.492 120.400 -0.940 0.000 2.344 403 D HA 0.753 5.393 4.640 -0.000 0.000 0.239 403 D C -0.339 175.444 176.300 -0.862 0.000 1.064 403 D CA -0.250 53.317 54.000 -0.722 0.000 0.829 403 D CB 0.609 41.169 40.800 -0.400 0.000 1.129 403 D HN 0.363 nan 8.370 nan 0.000 0.506 404 F N 1.837 121.696 119.950 -0.151 0.000 2.620 404 F HA 0.427 4.954 4.527 -0.000 0.000 0.320 404 F C 0.475 176.221 175.800 -0.090 0.000 1.069 404 F CA -1.208 56.729 58.000 -0.105 0.000 0.953 404 F CB 1.542 40.481 39.000 -0.102 0.000 1.322 404 F HN 0.174 nan 8.300 nan 0.000 0.479 405 N N 2.001 120.807 118.700 0.175 0.000 2.696 405 N HA 0.350 5.090 4.740 -0.000 0.000 0.246 405 N C -2.352 173.244 175.510 0.143 0.000 1.057 405 N CA -2.264 50.863 53.050 0.128 0.000 0.867 405 N CB 1.411 39.962 38.487 0.107 0.000 1.141 405 N HN 0.132 nan 8.380 nan 0.000 0.517 406 P HA -0.039 nan 4.420 nan 0.000 0.215 406 P C 0.675 178.068 177.300 0.155 0.000 1.157 406 P CA 0.883 64.061 63.100 0.129 0.000 0.863 406 P CB 0.480 32.299 31.700 0.198 0.000 0.787 407 D N -0.796 119.734 120.400 0.218 0.000 2.315 407 D HA -0.150 4.490 4.640 -0.000 0.000 0.211 407 D C 1.365 177.750 176.300 0.143 0.000 0.977 407 D CA 1.201 55.321 54.000 0.200 0.000 0.894 407 D CB -0.034 40.904 40.800 0.230 0.000 0.910 407 D HN 0.309 nan 8.370 nan 0.000 0.490 408 K N -1.310 119.164 120.400 0.123 0.000 2.511 408 K HA 0.128 4.448 4.320 -0.000 0.000 0.209 408 K C 1.951 178.597 176.600 0.077 0.000 1.301 408 K CA 0.576 56.920 56.287 0.094 0.000 0.967 408 K CB 0.730 33.283 32.500 0.088 0.000 1.109 408 K HN 0.008 nan 8.250 nan 0.000 0.561 409 E N 0.995 121.241 120.200 0.076 0.000 2.099 409 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 409 E C 0.518 177.136 176.600 0.031 0.000 0.962 409 E CA 0.326 56.758 56.400 0.054 0.000 0.826 409 E CB -0.030 29.705 29.700 0.059 0.000 0.788 409 E HN 0.059 nan 8.360 nan 0.000 0.461 410 L N 2.198 123.433 121.223 0.020 0.000 2.349 410 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 410 L C 0.267 177.170 176.870 0.054 0.000 1.115 410 L CA 0.362 55.197 54.840 -0.009 0.000 0.820 410 L CB 1.761 43.753 42.059 -0.112 0.000 1.135 410 L HN 0.282 nan 8.230 nan 0.000 0.445 411 T N 3.034 117.630 114.554 0.071 0.000 2.863 411 T HA 0.693 5.043 4.350 -0.000 0.000 0.285 411 T C -0.333 174.449 174.700 0.136 0.000 1.009 411 T CA -0.852 61.309 62.100 0.102 0.000 0.989 411 T CB 1.035 69.947 68.868 0.072 0.000 1.004 411 T HN 0.549 nan 8.240 nan 0.000 0.455 412 M N 2.227 121.920 119.600 0.154 0.000 2.472 412 M HA 0.507 4.987 4.480 -0.000 0.000 0.331 412 M C -0.601 175.726 176.300 0.045 0.000 1.170 412 M CA -0.659 54.700 55.300 0.099 0.000 1.009 412 M CB 2.507 35.260 32.600 0.256 0.000 1.672 412 M HN 0.663 nan 8.290 nan 0.000 0.453 413 T N 2.339 116.804 114.554 -0.147 0.000 2.906 413 T HA 0.552 4.902 4.350 -0.000 0.000 0.302 413 T C -1.065 173.526 174.700 -0.182 0.000 1.002 413 T CA -0.432 61.620 62.100 -0.079 0.000 0.988 413 T CB 0.377 69.181 68.868 -0.108 0.000 0.972 413 T HN 0.246 nan 8.240 nan 0.000 0.447 414 F N 2.058 121.946 119.950 -0.103 0.000 2.404 414 F HA 0.481 5.008 4.527 0.000 0.000 0.339 414 F C 1.184 176.910 175.800 -0.123 0.000 1.105 414 F CA -0.513 57.423 58.000 -0.108 0.000 1.087 414 F CB 1.390 40.339 39.000 -0.085 0.000 1.143 414 F HN 0.324 nan 8.300 nan 0.000 0.491 415 T N 4.150 118.699 114.554 -0.008 0.000 2.824 415 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 415 T C -0.190 174.435 174.700 -0.125 0.000 0.995 415 T CA -0.767 61.293 62.100 -0.068 0.000 1.009 415 T CB 0.902 69.718 68.868 -0.087 0.000 0.955 415 T HN 0.409 nan 8.240 nan 0.000 0.452 416 R N 1.777 122.164 120.500 -0.189 0.000 2.387 416 R HA 0.412 4.752 4.340 -0.000 0.000 0.314 416 R C 0.015 176.169 176.300 -0.243 0.000 0.958 416 R CA -0.689 55.190 56.100 -0.369 0.000 0.846 416 R CB 1.142 31.105 30.300 -0.561 0.000 1.147 416 R HN 0.682 nan 8.270 nan 0.000 0.447 417 T N 0.874 115.317 114.554 -0.186 0.000 2.987 417 T HA 0.250 4.600 4.350 -0.000 0.000 0.288 417 T C 0.244 174.962 174.700 0.029 0.000 0.981 417 T CA -0.553 61.527 62.100 -0.032 0.000 1.031 417 T CB 0.232 69.131 68.868 0.052 0.000 0.976 417 T HN 0.359 nan 8.240 nan 0.000 0.612 418 R N 2.991 123.438 120.500 -0.088 0.000 2.494 418 R HA 0.543 4.883 4.340 -0.000 0.000 0.305 418 R C -0.282 175.877 176.300 -0.236 0.000 0.959 418 R CA -0.957 54.995 56.100 -0.246 0.000 0.864 418 R CB 1.119 31.269 30.300 -0.249 0.000 1.159 418 R HN 0.638 nan 8.270 nan 0.000 0.446 419 I N 4.057 124.447 120.570 -0.300 0.000 2.598 419 I HA 0.003 4.173 4.170 -0.000 0.000 0.284 419 I C 0.315 176.379 176.117 -0.088 0.000 1.140 419 I CA 0.810 62.058 61.300 -0.088 0.000 1.420 419 I CB 0.787 38.840 38.000 0.088 0.000 1.387 419 I HN 0.471 nan 8.210 nan 0.000 0.553 420 Q N 4.571 124.332 119.800 -0.065 0.000 2.484 420 Q HA 0.291 4.631 4.340 -0.000 0.000 0.285 420 Q C -0.517 175.454 176.000 -0.049 0.000 1.097 420 Q CA -0.951 54.812 55.803 -0.066 0.000 0.802 420 Q CB 2.199 30.878 28.738 -0.098 0.000 1.444 420 Q HN 0.454 nan 8.270 nan 0.000 0.429 421 N N 1.589 120.265 118.700 -0.039 0.000 3.083 421 N HA 0.018 4.758 4.740 -0.000 0.000 0.260 421 N C -0.574 174.911 175.510 -0.042 0.000 1.163 421 N CA 0.175 53.210 53.050 -0.025 0.000 1.060 421 N CB 0.463 38.945 38.487 -0.008 0.000 1.345 421 N HN 0.513 nan 8.380 nan 0.000 0.515 422 D N 0.146 120.498 120.400 -0.080 0.000 2.158 422 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 422 D C 1.541 177.819 176.300 -0.036 0.000 0.995 422 D CA 1.176 55.086 54.000 -0.150 0.000 0.846 422 D CB 0.105 40.697 40.800 -0.346 0.000 0.941 422 D HN 0.320 nan 8.370 nan 0.000 0.456 423 S N -0.020 115.700 115.700 0.034 0.000 2.359 423 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 423 S C 1.850 176.478 174.600 0.046 0.000 1.035 423 S CA 1.271 59.516 58.200 0.076 0.000 1.018 423 S CB -0.156 63.083 63.200 0.065 0.000 0.876 423 S HN 0.356 nan 8.310 nan 0.000 0.448 424 E N 0.448 120.661 120.200 0.021 0.000 2.051 424 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 424 E C 1.962 178.568 176.600 0.010 0.000 0.991 424 E CA 1.248 57.656 56.400 0.014 0.000 0.799 424 E CB -0.181 29.522 29.700 0.005 0.000 0.748 424 E HN 0.503 nan 8.360 nan 0.000 0.449 425 I N 0.322 120.890 120.570 -0.003 0.000 2.113 425 I HA -0.283 3.887 4.170 -0.000 0.000 0.238 425 I C 2.454 178.579 176.117 0.012 0.000 1.070 425 I CA 0.826 62.121 61.300 -0.008 0.000 1.332 425 I CB -0.473 37.505 38.000 -0.037 0.000 1.044 425 I HN 0.042 nan 8.210 nan 0.000 0.402 426 V N 0.665 120.599 119.914 0.034 0.000 2.313 426 V HA -0.366 3.754 4.120 -0.000 0.000 0.253 426 V C 2.512 178.638 176.094 0.052 0.000 1.070 426 V CA 2.065 64.407 62.300 0.071 0.000 1.057 426 V CB -0.816 31.097 31.823 0.150 0.000 0.653 426 V HN 0.511 nan 8.190 nan 0.000 0.450 427 Q N -0.948 118.877 119.800 0.043 0.000 2.049 427 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 427 Q C 2.556 178.569 176.000 0.022 0.000 0.971 427 Q CA 1.706 57.528 55.803 0.031 0.000 0.833 427 Q CB -0.278 28.477 28.738 0.028 0.000 0.896 427 Q HN 0.573 nan 8.270 nan 0.000 0.434 428 S N 1.092 116.802 115.700 0.017 0.000 2.370 428 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 428 S C 1.977 176.584 174.600 0.012 0.000 1.033 428 S CA 0.965 59.172 58.200 0.011 0.000 1.011 428 S CB -0.247 62.957 63.200 0.006 0.000 0.852 428 S HN 0.255 nan 8.310 nan 0.000 0.457 429 L N 0.613 121.844 121.223 0.015 0.000 1.994 429 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 429 L C 2.379 179.260 176.870 0.018 0.000 1.071 429 L CA 1.100 55.949 54.840 0.016 0.000 0.745 429 L CB -0.922 41.149 42.059 0.020 0.000 0.892 429 L HN 0.199 nan 8.230 nan 0.000 0.431 430 V N -0.223 119.704 119.914 0.022 0.000 2.392 430 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 430 V C 2.531 178.634 176.094 0.014 0.000 1.059 430 V CA 1.956 64.268 62.300 0.020 0.000 1.051 430 V CB -0.479 31.357 31.823 0.022 0.000 0.658 430 V HN 0.518 nan 8.190 nan 0.000 0.455 431 Q N -0.306 119.502 119.800 0.013 0.000 2.050 431 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 431 Q C 2.305 178.310 176.000 0.009 0.000 0.980 431 Q CA 1.910 57.719 55.803 0.010 0.000 0.840 431 Q CB -0.528 28.216 28.738 0.010 0.000 0.898 431 Q HN 0.661 nan 8.270 nan 0.000 0.424 432 G N -0.198 108.608 108.800 0.009 0.000 2.440 432 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 432 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 432 G C 1.399 176.303 174.900 0.007 0.000 1.154 432 G CA 1.118 46.222 45.100 0.007 0.000 0.767 432 G HN 0.296 nan 8.290 nan 0.000 0.552 433 V N 0.833 120.752 119.914 0.009 0.000 2.244 433 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 433 V C 3.143 179.241 176.094 0.007 0.000 1.042 433 V CA 2.388 64.693 62.300 0.008 0.000 1.006 433 V CB -1.125 30.704 31.823 0.010 0.000 0.641 433 V HN 0.388 nan 8.190 nan 0.000 0.446 434 T N 0.635 115.194 114.554 0.008 0.000 2.665 434 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 434 T C 1.894 176.597 174.700 0.006 0.000 1.035 434 T CA 1.785 63.889 62.100 0.007 0.000 1.151 434 T CB -0.842 68.030 68.868 0.007 0.000 0.862 434 T HN 0.639 nan 8.240 nan 0.000 0.438 435 G N 0.409 109.213 108.800 0.006 0.000 2.450 435 G HA2 0.145 4.105 3.960 -0.000 0.000 0.220 435 G HA3 0.145 4.105 3.960 -0.000 0.000 0.220 435 G C 1.191 176.093 174.900 0.004 0.000 1.130 435 G CA 0.950 46.053 45.100 0.005 0.000 0.760 435 G HN 1.028 nan 8.290 nan 0.000 0.557 436 G N -0.247 108.556 108.800 0.005 0.000 2.142 436 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.225 436 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.225 436 G C 0.726 175.629 174.900 0.004 0.000 1.015 436 G CA 0.284 45.386 45.100 0.004 0.000 0.716 436 G HN 0.817 nan 8.290 nan 0.000 0.508 437 I N -1.416 119.156 120.570 0.004 0.000 3.928 437 I HA 0.532 4.702 4.170 -0.000 0.000 0.335 437 I C 0.845 176.964 176.117 0.004 0.000 1.325 437 I CA 0.197 61.500 61.300 0.004 0.000 1.107 437 I CB 0.196 38.199 38.000 0.004 0.000 1.014 437 I HN 0.185 nan 8.210 nan 0.000 0.400 438 M N 1.224 120.827 119.600 0.005 0.000 2.365 438 M HA 0.293 4.773 4.480 -0.000 0.000 0.287 438 M C -0.533 175.770 176.300 0.006 0.000 1.154 438 M CA -0.418 54.885 55.300 0.005 0.000 0.941 438 M CB 2.980 35.583 32.600 0.006 0.000 1.704 438 M HN 0.159 nan 8.290 nan 0.000 0.479 439 S N 1.965 117.668 115.700 0.006 0.000 2.572 439 S HA 0.242 4.712 4.470 -0.000 0.000 0.279 439 S C 0.665 175.269 174.600 0.007 0.000 1.341 439 S CA -0.485 57.718 58.200 0.006 0.000 1.043 439 S CB 1.324 64.527 63.200 0.006 0.000 0.887 439 S HN 0.783 nan 8.310 nan 0.000 0.516 440 K N 1.187 121.592 120.400 0.008 0.000 2.147 440 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 440 K C 2.071 178.677 176.600 0.010 0.000 1.049 440 K CA 1.420 57.713 56.287 0.010 0.000 0.936 440 K CB -0.135 32.371 32.500 0.010 0.000 0.722 440 K HN 0.714 nan 8.250 nan 0.000 0.446 441 E N 0.019 120.224 120.200 0.008 0.000 2.013 441 E HA -0.192 4.158 4.350 -0.000 0.000 0.202 441 E C 1.981 178.585 176.600 0.007 0.000 1.018 441 E CA 2.072 58.477 56.400 0.008 0.000 0.834 441 E CB -0.138 29.566 29.700 0.006 0.000 0.770 441 E HN 0.255 nan 8.360 nan 0.000 0.459 442 T N 1.040 115.597 114.554 0.006 0.000 2.721 442 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 442 T C 1.896 176.599 174.700 0.005 0.000 1.038 442 T CA 1.393 63.496 62.100 0.004 0.000 1.145 442 T CB -0.351 68.519 68.868 0.003 0.000 0.858 442 T HN 0.292 nan 8.240 nan 0.000 0.459 443 A N 1.040 123.864 122.820 0.008 0.000 1.858 443 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 443 A C 2.639 180.232 177.584 0.016 0.000 1.190 443 A CA 1.492 53.536 52.037 0.011 0.000 0.617 443 A CB -1.094 17.915 19.000 0.014 0.000 0.827 443 A HN 0.347 nan 8.150 nan 0.000 0.443 444 V N 0.025 119.950 119.914 0.017 0.000 2.332 444 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 444 V C 3.025 179.130 176.094 0.018 0.000 1.055 444 V CA 2.109 64.423 62.300 0.023 0.000 1.038 444 V CB -1.262 30.573 31.823 0.020 0.000 0.651 444 V HN 0.623 nan 8.190 nan 0.000 0.450 445 A N -0.798 122.028 122.820 0.009 0.000 2.015 445 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 445 A C 2.259 179.840 177.584 -0.004 0.000 1.163 445 A CA 1.198 53.236 52.037 0.003 0.000 0.646 445 A CB -0.334 18.666 19.000 0.001 0.000 0.806 445 A HN 0.384 nan 8.150 nan 0.000 0.448 446 R N -0.045 120.453 120.500 -0.004 0.000 2.280 446 R HA 0.062 4.402 4.340 -0.000 0.000 0.195 446 R C 0.202 176.491 176.300 -0.019 0.000 0.935 446 R CA -0.129 55.964 56.100 -0.013 0.000 1.033 446 R CB -0.628 29.666 30.300 -0.010 0.000 0.964 446 R HN 0.506 nan 8.270 nan 0.000 0.489 447 N N 2.270 120.969 118.700 -0.001 0.000 2.468 447 N HA -0.007 4.733 4.740 -0.000 0.000 0.265 447 N C -1.917 173.571 175.510 -0.038 0.000 1.199 447 N CA -1.260 51.795 53.050 0.009 0.000 0.928 447 N CB 1.516 40.042 38.487 0.064 0.000 1.059 447 N HN -0.106 nan 8.380 nan 0.000 0.467 448 P HA 0.013 nan 4.420 nan 0.000 0.226 448 P C 0.307 177.393 177.300 -0.355 0.000 1.153 448 P CA 0.998 63.925 63.100 -0.289 0.000 0.777 448 P CB 0.006 31.439 31.700 -0.445 0.000 0.794 449 F N -1.574 118.373 119.950 -0.005 0.000 2.732 449 F HA 0.093 4.620 4.527 -0.000 0.000 0.303 449 F C 0.725 176.522 175.800 -0.004 0.000 1.110 449 F CA -0.106 57.892 58.000 -0.004 0.000 1.355 449 F CB 0.130 39.129 39.000 -0.002 0.000 1.081 449 F HN -0.342 nan 8.300 nan 0.000 0.565 450 V N 0.579 120.553 119.914 0.100 0.000 2.370 450 V HA 0.381 4.501 4.120 -0.000 0.000 0.283 450 V C 0.667 176.777 176.094 0.027 0.000 1.023 450 V CA -0.030 62.309 62.300 0.065 0.000 0.857 450 V CB 0.924 32.777 31.823 0.050 0.000 0.985 450 V HN 0.302 nan 8.190 nan 0.000 0.443 451 Q N 3.268 123.085 119.800 0.029 0.000 1.990 451 Q HA 0.125 4.465 4.340 -0.000 0.000 0.195 451 Q C 1.063 177.066 176.000 0.005 0.000 0.977 451 Q CA 1.322 57.131 55.803 0.011 0.000 0.828 451 Q CB -0.637 28.110 28.738 0.015 0.000 0.896 451 Q HN 0.954 nan 8.270 nan 0.000 0.447 452 D N 0.835 121.241 120.400 0.010 0.000 2.427 452 D HA 0.486 5.126 4.640 -0.000 0.000 0.226 452 D C -2.099 174.206 176.300 0.009 0.000 1.076 452 D CA -1.010 52.993 54.000 0.006 0.000 0.849 452 D CB 0.962 41.766 40.800 0.005 0.000 1.052 452 D HN 0.258 nan 8.370 nan 0.000 0.515 453 P HA -0.057 nan 4.420 nan 0.000 0.218 453 P C 1.900 179.205 177.300 0.008 0.000 1.148 453 P CA 1.971 65.076 63.100 0.008 0.000 0.822 453 P CB 0.323 32.025 31.700 0.004 0.000 0.784 454 E N 0.104 120.308 120.200 0.006 0.000 2.072 454 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 454 E C 2.130 178.734 176.600 0.007 0.000 0.985 454 E CA 1.930 58.334 56.400 0.006 0.000 0.801 454 E CB -1.787 27.916 29.700 0.004 0.000 0.750 454 E HN 0.426 nan 8.360 nan 0.000 0.452 455 E N 0.034 120.238 120.200 0.008 0.000 2.072 455 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 455 E C 2.258 178.864 176.600 0.010 0.000 0.982 455 E CA 2.049 58.454 56.400 0.008 0.000 0.803 455 E CB -1.134 28.572 29.700 0.009 0.000 0.755 455 E HN 0.833 nan 8.360 nan 0.000 0.453 456 E N 0.097 120.305 120.200 0.013 0.000 2.072 456 E HA 0.165 4.515 4.350 -0.000 0.000 0.191 456 E C 2.593 179.201 176.600 0.013 0.000 0.985 456 E CA 2.123 58.532 56.400 0.015 0.000 0.801 456 E CB -1.473 28.240 29.700 0.022 0.000 0.750 456 E HN 1.138 nan 8.360 nan 0.000 0.452 457 L N 0.520 121.750 121.223 0.011 0.000 2.079 457 L HA 0.385 4.725 4.340 -0.000 0.000 0.210 457 L C 3.034 179.909 176.870 0.008 0.000 1.081 457 L CA 2.849 57.695 54.840 0.010 0.000 0.752 457 L CB -1.614 40.450 42.059 0.009 0.000 0.896 457 L HN 0.705 nan 8.230 nan 0.000 0.433 458 A N -0.523 122.301 122.820 0.007 0.000 1.968 458 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 458 A C 2.724 180.311 177.584 0.005 0.000 1.169 458 A CA 2.247 54.287 52.037 0.006 0.000 0.638 458 A CB -0.725 18.278 19.000 0.005 0.000 0.812 458 A HN 0.876 nan 8.150 nan 0.000 0.446 459 R N -0.522 119.982 120.500 0.006 0.000 2.066 459 R HA 0.074 4.414 4.340 -0.000 0.000 0.232 459 R C 2.466 178.769 176.300 0.004 0.000 1.131 459 R CA 2.162 58.266 56.100 0.005 0.000 0.955 459 R CB -2.072 28.232 30.300 0.006 0.000 0.851 459 R HN 1.089 nan 8.270 nan 0.000 0.432 460 I N 0.742 121.315 120.570 0.006 0.000 2.335 460 I HA -0.001 4.169 4.170 -0.000 0.000 0.251 460 I C 2.631 178.751 176.117 0.004 0.000 1.129 460 I CA 2.879 64.182 61.300 0.005 0.000 1.402 460 I CB -1.725 36.279 38.000 0.007 0.000 1.069 460 I HN 0.729 nan 8.210 nan 0.000 0.424 461 E N 0.650 120.853 120.200 0.004 0.000 2.028 461 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 461 E C 2.221 178.822 176.600 0.002 0.000 0.984 461 E CA 2.056 58.458 56.400 0.003 0.000 0.800 461 E CB -1.337 28.365 29.700 0.004 0.000 0.758 461 E HN 1.073 nan 8.360 nan 0.000 0.448 462 E N 0.235 120.437 120.200 0.002 0.000 2.265 462 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 462 E C 2.161 178.762 176.600 0.001 0.000 0.996 462 E CA 1.998 58.399 56.400 0.002 0.000 0.832 462 E CB -1.172 28.529 29.700 0.002 0.000 0.756 462 E HN 0.851 nan 8.360 nan 0.000 0.491 463 E N -0.694 119.506 120.200 0.001 0.000 2.028 463 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 463 E C 2.575 179.175 176.600 -0.000 0.000 0.988 463 E CA 2.863 59.263 56.400 -0.001 0.000 0.799 463 E CB -1.244 28.455 29.700 -0.001 0.000 0.755 463 E HN 1.002 nan 8.360 nan 0.000 0.447 464 M N 1.061 120.661 119.600 0.000 0.000 2.108 464 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 464 M C 2.401 178.702 176.300 0.000 0.000 1.066 464 M CA 3.151 58.452 55.300 0.001 0.000 1.107 464 M CB -2.321 30.280 32.600 0.001 0.000 1.356 464 M HN 0.888 nan 8.290 nan 0.000 0.406 465 N N 0.198 118.898 118.700 0.001 0.000 2.520 465 N HA 0.161 4.901 4.740 -0.000 0.000 0.185 465 N C 1.883 177.393 175.510 0.000 0.000 1.068 465 N CA 2.598 55.649 53.050 0.001 0.000 0.911 465 N CB -0.886 37.602 38.487 0.001 0.000 0.961 465 N HN 1.020 nan 8.380 nan 0.000 0.446 466 Q N -1.331 118.469 119.800 -0.000 0.000 2.013 466 Q HA 0.373 4.713 4.340 -0.000 0.000 0.195 466 Q C 1.696 177.696 176.000 -0.001 0.000 0.974 466 Q CA 1.320 57.122 55.803 -0.001 0.000 0.826 466 Q CB -1.129 27.608 28.738 -0.001 0.000 0.895 466 Q HN 1.127 nan 8.270 nan 0.000 0.448 467 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 467 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 467 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 467 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 467 Y HN 0.000 nan 8.280 nan 0.000 0.758