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_Q 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 31.708 31.700 0.013 0.000 0.726 30 D N -0.714 119.691 120.400 0.009 0.000 2.181 30 D HA 0.386 5.026 4.640 0.000 0.000 0.248 30 D C 0.194 176.498 176.300 0.007 0.000 1.020 30 D CA -0.178 53.827 54.000 0.008 0.000 0.891 30 D CB 2.182 42.986 40.800 0.008 0.000 1.187 30 D HN 0.287 nan 8.370 nan 0.000 0.443 31 T N 1.179 115.736 114.554 0.006 0.000 3.054 31 T HA -0.019 4.331 4.350 0.000 0.000 0.259 31 T C 1.698 176.401 174.700 0.005 0.000 1.092 31 T CA 0.719 62.822 62.100 0.005 0.000 1.121 31 T CB 0.232 69.103 68.868 0.005 0.000 0.912 31 T HN 0.393 nan 8.240 nan 0.000 0.489 32 T N 2.995 117.553 114.554 0.006 0.000 2.851 32 T HA 0.048 4.398 4.350 0.000 0.000 0.262 32 T C 2.046 176.750 174.700 0.008 0.000 1.043 32 T CA 0.809 62.913 62.100 0.007 0.000 1.140 32 T CB -0.290 68.582 68.868 0.007 0.000 0.872 32 T HN 0.342 nan 8.240 nan 0.000 0.446 33 M N 1.189 120.794 119.600 0.008 0.000 2.108 33 M HA -0.099 4.381 4.480 0.000 0.000 0.261 33 M C 2.119 178.424 176.300 0.008 0.000 1.066 33 M CA 1.759 57.064 55.300 0.009 0.000 1.107 33 M CB -0.694 31.911 32.600 0.009 0.000 1.356 33 M HN 0.216 nan 8.290 nan 0.000 0.406 34 I N 0.757 121.330 120.570 0.005 0.000 2.118 34 I HA -0.359 3.811 4.170 0.000 0.000 0.241 34 I C 2.717 178.836 176.117 0.003 0.000 1.070 34 I CA 2.040 63.341 61.300 0.001 0.000 1.327 34 I CB -0.556 37.444 38.000 -0.001 0.000 1.034 34 I HN 0.441 nan 8.210 nan 0.000 0.405 35 Q N 1.328 121.132 119.800 0.006 0.000 2.061 35 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 35 Q C 2.050 178.059 176.000 0.015 0.000 0.984 35 Q CA 1.896 57.704 55.803 0.009 0.000 0.846 35 Q CB -0.191 28.552 28.738 0.008 0.000 0.902 35 Q HN 0.287 nan 8.270 nan 0.000 0.421 36 K N -0.439 119.970 120.400 0.015 0.000 2.020 36 K HA -0.165 4.155 4.320 0.000 0.000 0.212 36 K C 2.153 178.771 176.600 0.029 0.000 1.050 36 K CA 1.693 57.992 56.287 0.020 0.000 0.929 36 K CB -0.379 32.132 32.500 0.017 0.000 0.714 36 K HN 0.240 nan 8.250 nan 0.000 0.443 37 L N 0.784 122.022 121.223 0.026 0.000 1.990 37 L HA -0.261 4.079 4.340 0.000 0.000 0.213 37 L C 2.435 179.338 176.870 0.054 0.000 1.072 37 L CA 1.381 56.242 54.840 0.035 0.000 0.755 37 L CB -0.484 41.583 42.059 0.014 0.000 0.889 37 L HN 0.253 nan 8.230 nan 0.000 0.432 38 I N -0.097 120.491 120.570 0.030 0.000 2.127 38 I HA -0.325 3.845 4.170 0.000 0.000 0.241 38 I C 1.978 178.143 176.117 0.079 0.000 1.075 38 I CA 1.516 62.838 61.300 0.037 0.000 1.334 38 I CB -0.405 37.600 38.000 0.007 0.000 1.040 38 I HN 0.294 nan 8.210 nan 0.000 0.405 39 D N 0.080 120.512 120.400 0.054 0.000 2.269 39 D HA -0.178 4.462 4.640 0.000 0.000 0.208 39 D C 2.034 178.366 176.300 0.052 0.000 0.963 39 D CA 0.781 54.810 54.000 0.048 0.000 0.864 39 D CB -0.148 40.670 40.800 0.029 0.000 0.936 39 D HN 0.424 nan 8.370 nan 0.000 0.505 40 E N 0.053 120.291 120.200 0.063 0.000 2.250 40 E HA -0.123 4.227 4.350 0.000 0.000 0.192 40 E C 0.207 176.845 176.600 0.064 0.000 0.986 40 E CA -0.067 56.363 56.400 0.051 0.000 0.849 40 E CB 0.101 29.828 29.700 0.045 0.000 0.797 40 E HN 0.283 nan 8.360 nan 0.000 0.482 41 H N 1.948 121.023 119.070 0.008 0.000 2.928 41 H HA 0.028 4.584 4.556 0.000 0.000 0.338 41 H C -0.459 174.875 175.328 0.009 0.000 1.047 41 H CA 0.571 56.626 56.048 0.011 0.000 1.435 41 H CB 0.346 30.116 29.762 0.013 0.000 1.428 41 H HN 0.105 nan 8.280 nan 0.000 0.590 42 N N 5.062 123.470 118.700 -0.486 0.000 2.295 42 N HA 0.203 4.943 4.740 0.000 0.000 0.293 42 N C -2.701 172.568 175.510 -0.402 0.000 1.040 42 N CA -2.116 50.751 53.050 -0.304 0.000 0.840 42 N CB 2.081 40.476 38.487 -0.154 0.000 1.468 42 N HN 0.349 nan 8.380 nan 0.000 0.478 43 P HA 0.074 nan 4.420 nan 0.000 0.251 43 P C 0.831 178.105 177.300 -0.043 0.000 1.223 43 P CA 0.396 63.458 63.100 -0.063 0.000 0.796 43 P CB 0.437 32.170 31.700 0.055 0.000 1.068 44 E N 1.319 121.489 120.200 -0.050 0.000 2.097 44 E HA -0.177 4.173 4.350 0.000 0.000 0.196 44 E C -0.761 175.813 176.600 -0.043 0.000 1.000 44 E CA 1.328 57.708 56.400 -0.032 0.000 0.804 44 E CB -2.428 27.255 29.700 -0.029 0.000 0.740 44 E HN 0.271 nan 8.360 nan 0.000 0.454 45 P HA -0.121 nan 4.420 nan 0.000 0.217 45 P C 1.401 178.665 177.300 -0.061 0.000 1.150 45 P CA 1.125 64.180 63.100 -0.074 0.000 0.832 45 P CB -0.032 31.619 31.700 -0.082 0.000 0.787 46 L N -1.869 119.331 121.223 -0.038 0.000 2.341 46 L HA 0.008 4.348 4.340 0.000 0.000 0.214 46 L C 2.163 179.035 176.870 0.002 0.000 1.115 46 L CA 0.781 55.614 54.840 -0.012 0.000 0.820 46 L CB -0.601 41.471 42.059 0.023 0.000 0.944 46 L HN -0.029 nan 8.230 nan 0.000 0.452 47 L N -0.536 120.692 121.223 0.008 0.000 2.509 47 L HA -0.048 4.292 4.340 0.000 0.000 0.222 47 L C 2.349 179.245 176.870 0.042 0.000 1.123 47 L CA 0.135 54.992 54.840 0.029 0.000 0.856 47 L CB -0.159 41.920 42.059 0.033 0.000 0.985 47 L HN 0.130 nan 8.230 nan 0.000 0.456 48 K N 1.019 121.425 120.400 0.009 0.000 2.015 48 K HA -0.199 4.121 4.320 0.000 0.000 0.216 48 K C 1.993 178.605 176.600 0.020 0.000 1.052 48 K CA 1.990 58.276 56.287 -0.001 0.000 0.937 48 K CB -0.686 31.749 32.500 -0.107 0.000 0.719 48 K HN 0.274 nan 8.250 nan 0.000 0.446 49 G N -0.671 108.110 108.800 -0.032 0.000 2.432 49 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 49 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 49 G C 1.444 176.479 174.900 0.225 0.000 1.135 49 G CA 0.992 46.100 45.100 0.012 0.000 0.767 49 G HN 0.223 nan 8.290 nan 0.000 0.550 50 V N 0.949 120.957 119.914 0.158 0.000 2.427 50 V HA -0.075 4.045 4.120 0.000 0.000 0.248 50 V C 3.396 179.623 176.094 0.221 0.000 1.051 50 V CA 2.442 64.840 62.300 0.163 0.000 1.048 50 V CB -0.945 30.923 31.823 0.075 0.000 0.666 50 V HN 0.535 nan 8.190 nan 0.000 0.456 51 R N -0.943 119.679 120.500 0.203 0.000 2.073 51 R HA -0.146 4.194 4.340 0.000 0.000 0.229 51 R C 2.082 178.499 176.300 0.196 0.000 1.120 51 R CA 1.826 58.032 56.100 0.176 0.000 0.967 51 R CB -1.477 28.914 30.300 0.153 0.000 0.862 51 R HN 0.595 nan 8.270 nan 0.000 0.436 52 Y N -0.723 119.636 120.300 0.099 0.000 2.200 52 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 52 Y C 2.277 178.325 175.900 0.246 0.000 1.137 52 Y CA 1.296 59.470 58.100 0.122 0.000 1.163 52 Y CB -0.721 37.749 38.460 0.016 0.000 0.988 52 Y HN 0.455 nan 8.280 nan 0.000 0.518 53 Y N -0.453 120.093 120.300 0.411 0.000 2.315 53 Y HA -0.248 4.302 4.550 0.000 0.000 0.288 53 Y C 1.682 177.648 175.900 0.111 0.000 1.154 53 Y CA 1.307 59.573 58.100 0.277 0.000 1.229 53 Y CB -0.047 38.543 38.460 0.217 0.000 0.980 53 Y HN 0.005 nan 8.280 nan 0.000 0.540 54 M N -0.898 118.841 119.600 0.232 0.000 2.475 54 M HA 0.123 4.603 4.480 0.000 0.000 0.261 54 M C 0.340 176.636 176.300 -0.006 0.000 1.177 54 M CA 0.084 55.448 55.300 0.107 0.000 0.979 54 M CB -1.138 31.538 32.600 0.126 0.000 1.482 54 M HN 0.340 nan 8.290 nan 0.000 0.484 55 C N 3.296 122.570 119.300 -0.042 0.000 4.056 55 C HA -0.125 4.335 4.460 0.000 0.000 0.302 55 C C 0.339 175.245 174.990 -0.139 0.000 1.356 55 C CA 0.392 59.337 59.018 -0.122 0.000 2.074 55 C CB -2.644 25.012 27.740 -0.142 0.000 1.328 55 C HN 0.529 nan 8.230 nan 0.000 0.684 56 E N 0.412 120.522 120.200 -0.150 0.000 2.561 56 E HA 0.267 4.617 4.350 0.000 0.000 0.225 56 E C -0.135 176.260 176.600 -0.342 0.000 1.035 56 E CA -0.253 56.051 56.400 -0.160 0.000 0.904 56 E CB 0.587 30.248 29.700 -0.065 0.000 1.291 56 E HN 0.607 nan 8.360 nan 0.000 0.444 57 N N 1.319 119.721 118.700 -0.497 0.000 2.463 57 N HA 0.070 4.810 4.740 0.000 0.000 0.270 57 N C 0.644 175.955 175.510 -0.331 0.000 1.205 57 N CA -0.570 51.940 53.050 -0.899 0.000 0.974 57 N CB 0.690 38.706 38.487 -0.785 0.000 1.197 57 N HN 0.103 nan 8.380 nan 0.000 0.504 58 D N 0.217 120.551 120.400 -0.110 0.000 2.351 58 D HA -0.092 4.548 4.640 0.000 0.000 0.216 58 D C 1.455 177.769 176.300 0.025 0.000 0.968 58 D CA 0.422 54.456 54.000 0.058 0.000 0.899 58 D CB 0.013 40.917 40.800 0.173 0.000 0.907 58 D HN 0.482 nan 8.370 nan 0.000 0.514 59 I N 0.877 121.448 120.570 0.002 0.000 2.830 59 I HA -0.161 4.009 4.170 0.000 0.000 0.263 59 I C 1.314 177.428 176.117 -0.005 0.000 1.230 59 I CA 0.863 62.175 61.300 0.020 0.000 1.480 59 I CB 0.168 38.196 38.000 0.046 0.000 1.095 59 I HN -0.120 nan 8.210 nan 0.000 0.455 60 E N 1.102 121.281 120.200 -0.035 0.000 2.409 60 E HA -0.198 4.152 4.350 0.000 0.000 0.198 60 E C 1.566 178.157 176.600 -0.015 0.000 1.024 60 E CA 0.738 57.117 56.400 -0.034 0.000 0.861 60 E CB -0.050 29.617 29.700 -0.056 0.000 0.788 60 E HN 0.591 nan 8.360 nan 0.000 0.521 61 K N 0.916 121.314 120.400 -0.003 0.000 2.379 61 K HA 0.040 4.360 4.320 0.000 0.000 0.194 61 K C 1.026 177.631 176.600 0.009 0.000 1.031 61 K CA -0.106 56.184 56.287 0.004 0.000 1.037 61 K CB 0.270 32.777 32.500 0.012 0.000 0.824 61 K HN -0.082 nan 8.250 nan 0.000 0.516 62 K N 2.160 122.568 120.400 0.013 0.000 2.524 62 K HA -0.048 4.272 4.320 0.000 0.000 0.279 62 K C -0.530 176.078 176.600 0.012 0.000 0.993 62 K CA 0.532 56.830 56.287 0.017 0.000 1.030 62 K CB 0.485 32.999 32.500 0.024 0.000 0.891 62 K HN -0.102 nan 8.250 nan 0.000 0.488 63 R N 3.839 124.347 120.500 0.013 0.000 2.668 63 R HA 0.247 4.587 4.340 0.000 0.000 0.272 63 R C -0.895 175.414 176.300 0.015 0.000 1.019 63 R CA -0.890 55.217 56.100 0.010 0.000 0.894 63 R CB 1.617 31.920 30.300 0.005 0.000 1.228 63 R HN 0.686 nan 8.270 nan 0.000 0.460 64 R N 1.094 121.605 120.500 0.018 0.000 2.235 64 R HA 0.185 4.525 4.340 0.000 0.000 0.338 64 R C 0.640 176.965 176.300 0.042 0.000 1.087 64 R CA -0.125 55.991 56.100 0.027 0.000 0.948 64 R CB 0.948 31.261 30.300 0.022 0.000 1.099 64 R HN 0.667 nan 8.270 nan 0.000 0.483 65 T N 0.618 115.195 114.554 0.039 0.000 2.884 65 T HA 0.551 4.901 4.350 0.000 0.000 0.277 65 T C -0.401 174.376 174.700 0.129 0.000 0.976 65 T CA -0.432 61.689 62.100 0.036 0.000 0.956 65 T CB 1.037 69.851 68.868 -0.090 0.000 1.113 65 T HN 0.606 nan 8.240 nan 0.000 0.554 66 Y N -2.013 118.173 120.300 -0.191 0.000 2.818 66 Y HA 0.642 5.192 4.550 0.000 0.000 0.341 66 Y C -2.403 173.325 175.900 -0.286 0.000 1.283 66 Y CA -1.816 56.209 58.100 -0.124 0.000 1.075 66 Y CB 0.872 39.319 38.460 -0.021 0.000 1.370 66 Y HN 0.660 nan 8.280 nan 0.000 0.448 67 Y N 1.627 121.701 120.300 -0.377 0.000 2.364 67 Y HA 0.368 4.918 4.550 0.000 0.000 0.340 67 Y C 0.070 175.703 175.900 -0.444 0.000 0.975 67 Y CA -0.537 57.323 58.100 -0.400 0.000 1.089 67 Y CB 1.698 40.072 38.460 -0.145 0.000 1.192 67 Y HN 0.778 nan 8.280 nan 0.000 0.454 68 D N 1.077 121.315 120.400 -0.270 0.000 2.289 68 D HA 0.313 4.953 4.640 0.000 0.000 0.266 68 D C 1.276 177.571 176.300 -0.008 0.000 1.243 68 D CA 0.839 54.751 54.000 -0.148 0.000 1.019 68 D CB 0.691 41.416 40.800 -0.124 0.000 1.126 68 D HN 0.616 nan 8.370 nan 0.000 0.541 69 A N -0.093 122.732 122.820 0.008 0.000 1.836 69 A HA 0.017 4.337 4.320 0.000 0.000 0.215 69 A C 1.516 179.108 177.584 0.014 0.000 1.214 69 A CA 2.091 54.140 52.037 0.020 0.000 0.636 69 A CB -1.379 17.632 19.000 0.018 0.000 0.847 69 A HN 0.519 nan 8.150 nan 0.000 0.451 70 A N -0.767 122.058 122.820 0.009 0.000 3.135 70 A HA 0.467 4.787 4.320 0.000 0.000 0.253 70 A C 1.279 178.876 177.584 0.021 0.000 1.638 70 A CA 0.613 52.655 52.037 0.008 0.000 1.295 70 A CB -1.751 17.252 19.000 0.005 0.000 1.106 70 A HN 2.212 nan 8.150 nan 0.000 0.648 71 G N -0.048 108.777 108.800 0.041 0.000 2.356 71 G HA2 -0.298 3.662 3.960 0.000 0.000 0.296 71 G HA3 -0.298 3.662 3.960 0.000 0.000 0.296 71 G C 0.132 175.158 174.900 0.210 0.000 1.022 71 G CA 0.728 45.900 45.100 0.119 0.000 0.961 71 G HN 0.913 nan 8.290 nan 0.000 0.510 72 Q N -0.434 119.414 119.800 0.081 0.000 2.322 72 Q HA 0.447 4.787 4.340 0.000 0.000 0.256 72 Q C 0.615 176.496 176.000 -0.199 0.000 0.960 72 Q CA -0.519 55.272 55.803 -0.019 0.000 0.934 72 Q CB 0.475 29.180 28.738 -0.055 0.000 1.200 72 Q HN 0.547 nan 8.270 nan 0.000 0.435 73 Q N 4.093 123.730 119.800 -0.271 0.000 2.289 73 Q HA 0.330 4.670 4.340 0.000 0.000 0.273 73 Q C -1.514 174.263 176.000 -0.372 0.000 1.029 73 Q CA 0.152 55.599 55.803 -0.593 0.000 0.896 73 Q CB 0.516 28.972 28.738 -0.469 0.000 1.182 73 Q HN 0.696 nan 8.270 nan 0.000 0.385 74 L N 4.039 125.016 121.223 -0.410 0.000 2.482 74 L HA 0.414 4.754 4.340 0.000 0.000 0.263 74 L C -0.997 175.889 176.870 0.026 0.000 0.957 74 L CA -1.032 53.696 54.840 -0.187 0.000 0.836 74 L CB 2.264 44.182 42.059 -0.235 0.000 1.324 74 L HN 0.457 nan 8.230 nan 0.000 0.406 75 V N 2.917 122.867 119.914 0.059 0.000 2.740 75 V HA 0.084 4.204 4.120 0.000 0.000 0.303 75 V C -0.251 175.936 176.094 0.155 0.000 1.054 75 V CA 0.033 62.386 62.300 0.089 0.000 1.106 75 V CB 1.140 32.985 31.823 0.037 0.000 0.957 75 V HN 0.762 nan 8.190 nan 0.000 0.486 76 D N 2.876 123.324 120.400 0.079 0.000 2.462 76 D HA 0.257 4.897 4.640 0.000 0.000 0.245 76 D C 0.567 176.826 176.300 -0.069 0.000 1.122 76 D CA 0.202 54.167 54.000 -0.058 0.000 0.864 76 D CB 1.493 42.078 40.800 -0.358 0.000 1.098 76 D HN 0.579 nan 8.370 nan 0.000 0.541 77 D N 2.157 122.526 120.400 -0.052 0.000 2.315 77 D HA -0.198 4.442 4.640 0.000 0.000 0.211 77 D C 1.574 177.843 176.300 -0.050 0.000 0.977 77 D CA 1.865 55.842 54.000 -0.038 0.000 0.894 77 D CB -0.450 40.335 40.800 -0.025 0.000 0.910 77 D HN 0.516 nan 8.370 nan 0.000 0.490 78 T N -0.244 114.259 114.554 -0.085 0.000 2.684 78 T HA -0.022 4.328 4.350 0.000 0.000 0.267 78 T C 0.996 175.666 174.700 -0.049 0.000 1.036 78 T CA 1.249 63.303 62.100 -0.078 0.000 1.148 78 T CB -0.065 68.731 68.868 -0.120 0.000 0.863 78 T HN 0.504 nan 8.240 nan 0.000 0.436 79 K N 1.697 122.070 120.400 -0.046 0.000 2.164 79 K HA 0.407 4.727 4.320 0.000 0.000 0.258 79 K C -0.498 176.096 176.600 -0.008 0.000 0.951 79 K CA -0.453 55.821 56.287 -0.021 0.000 0.844 79 K CB 1.547 34.036 32.500 -0.018 0.000 1.099 79 K HN 0.004 nan 8.250 nan 0.000 0.435 80 T N 1.430 115.986 114.554 0.003 0.000 2.901 80 T HA 0.032 4.382 4.350 0.000 0.000 0.301 80 T C 0.165 174.872 174.700 0.012 0.000 1.012 80 T CA -0.348 61.757 62.100 0.008 0.000 1.135 80 T CB 0.163 69.040 68.868 0.015 0.000 0.936 80 T HN 0.509 nan 8.240 nan 0.000 0.539 81 N N 3.224 121.929 118.700 0.008 0.000 3.044 81 N HA 0.045 4.785 4.740 0.000 0.000 0.254 81 N C -0.279 175.236 175.510 0.009 0.000 1.253 81 N CA -0.445 52.612 53.050 0.011 0.000 0.944 81 N CB 0.159 38.651 38.487 0.008 0.000 1.217 81 N HN 0.567 nan 8.380 nan 0.000 0.498 82 N N 2.123 120.832 118.700 0.015 0.000 2.454 82 N HA -0.008 4.732 4.740 0.000 0.000 0.260 82 N C -0.777 174.739 175.510 0.010 0.000 1.218 82 N CA 0.314 53.370 53.050 0.010 0.000 0.904 82 N CB 0.462 38.961 38.487 0.020 0.000 1.065 82 N HN 0.542 nan 8.380 nan 0.000 0.462 83 R N 2.009 122.507 120.500 -0.003 0.000 2.545 83 R HA 0.247 4.587 4.340 0.000 0.000 0.289 83 R C -1.387 174.899 176.300 -0.024 0.000 1.327 83 R CA -0.673 55.426 56.100 -0.001 0.000 1.040 83 R CB -0.172 30.127 30.300 -0.002 0.000 1.176 83 R HN 0.259 nan 8.270 nan 0.000 0.518 84 T N 2.047 116.593 114.554 -0.014 0.000 2.771 84 T HA 0.311 4.661 4.350 0.000 0.000 0.291 84 T C 0.089 174.751 174.700 -0.063 0.000 0.954 84 T CA -0.416 61.637 62.100 -0.078 0.000 1.045 84 T CB 1.194 70.015 68.868 -0.079 0.000 0.917 84 T HN 0.616 nan 8.240 nan 0.000 0.484 85 S N 2.837 118.443 115.700 -0.157 0.000 2.552 85 S HA 0.412 4.882 4.470 0.000 0.000 0.314 85 S C -0.689 173.806 174.600 -0.175 0.000 1.099 85 S CA -1.058 57.087 58.200 -0.092 0.000 1.070 85 S CB 0.665 63.781 63.200 -0.140 0.000 0.998 85 S HN 0.683 nan 8.310 nan 0.000 0.474 86 H N 1.969 121.010 119.070 -0.048 0.000 2.548 86 H HA 0.350 4.906 4.556 0.000 0.000 0.331 86 H C 0.986 176.169 175.328 -0.241 0.000 1.093 86 H CA -0.084 55.855 56.048 -0.183 0.000 1.367 86 H CB 1.620 31.249 29.762 -0.221 0.000 1.455 86 H HN 0.901 nan 8.280 nan 0.000 0.519 87 A N 3.534 126.165 122.820 -0.314 0.000 2.258 87 A HA -0.068 4.252 4.320 0.000 0.000 0.206 87 A C 1.633 179.038 177.584 -0.300 0.000 1.222 87 A CA -0.193 51.669 52.037 -0.292 0.000 0.822 87 A CB -0.732 18.066 19.000 -0.336 0.000 0.804 87 A HN 0.853 nan 8.150 nan 0.000 0.483 88 W N -1.117 120.023 121.300 -0.268 0.000 2.302 88 W HA -0.310 4.350 4.660 0.000 0.000 0.320 88 W C 2.303 178.381 176.519 -0.736 0.000 1.241 88 W CA 1.656 58.643 57.345 -0.596 0.000 1.264 88 W CB -0.362 28.822 29.460 -0.460 0.000 1.154 88 W HN 0.712 nan 8.180 nan 0.000 0.483 89 H N 0.779 119.856 119.070 0.011 0.000 2.319 89 H HA -0.199 4.357 4.556 0.000 0.000 0.299 89 H C 2.112 177.459 175.328 0.032 0.000 1.092 89 H CA 2.523 58.688 56.048 0.196 0.000 1.302 89 H CB -0.459 29.542 29.762 0.398 0.000 1.373 89 H HN 0.049 nan 8.280 nan 0.000 0.497 90 K N -0.422 119.824 120.400 -0.256 0.000 2.152 90 K HA -0.145 4.175 4.320 0.000 0.000 0.206 90 K C 2.173 178.538 176.600 -0.392 0.000 1.048 90 K CA 1.393 57.312 56.287 -0.614 0.000 0.933 90 K CB -0.266 31.709 32.500 -0.874 0.000 0.721 90 K HN 0.310 nan 8.250 nan 0.000 0.447 91 L N 0.438 121.435 121.223 -0.378 0.000 2.005 91 L HA -0.103 4.237 4.340 0.000 0.000 0.207 91 L C 1.901 178.694 176.870 -0.129 0.000 1.072 91 L CA 1.634 56.297 54.840 -0.294 0.000 0.744 91 L CB -0.489 41.334 42.059 -0.393 0.000 0.895 91 L HN 0.118 nan 8.230 nan 0.000 0.433 92 F N -1.164 118.753 119.950 -0.056 0.000 2.134 92 F HA -0.148 4.379 4.527 0.000 0.000 0.299 92 F C 2.479 178.267 175.800 -0.020 0.000 1.097 92 F CA 1.179 59.143 58.000 -0.060 0.000 1.264 92 F CB -1.557 37.373 39.000 -0.116 0.000 1.001 92 F HN -0.112 nan 8.300 nan 0.000 0.479 93 V N 0.022 120.008 119.914 0.120 0.000 2.295 93 V HA -0.266 3.854 4.120 0.000 0.000 0.246 93 V C 2.136 178.315 176.094 0.142 0.000 1.049 93 V CA 2.088 64.455 62.300 0.111 0.000 1.024 93 V CB -0.573 31.291 31.823 0.068 0.000 0.648 93 V HN 0.163 nan 8.190 nan 0.000 0.447 94 D N -0.574 119.908 120.400 0.137 0.000 2.123 94 D HA -0.221 4.419 4.640 0.000 0.000 0.196 94 D C 2.217 178.584 176.300 0.111 0.000 0.992 94 D CA 1.566 55.640 54.000 0.124 0.000 0.833 94 D CB -0.159 40.680 40.800 0.064 0.000 0.954 94 D HN 0.522 nan 8.370 nan 0.000 0.455 95 Q N 0.272 120.137 119.800 0.109 0.000 2.079 95 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 95 Q C 2.083 178.160 176.000 0.129 0.000 0.974 95 Q CA 1.513 57.382 55.803 0.110 0.000 0.840 95 Q CB 0.056 28.858 28.738 0.106 0.000 0.898 95 Q HN 0.138 nan 8.270 nan 0.000 0.430 96 K N -0.407 120.069 120.400 0.128 0.000 2.002 96 K HA -0.135 4.185 4.320 0.000 0.000 0.209 96 K C 1.943 178.644 176.600 0.168 0.000 1.048 96 K CA 2.034 58.409 56.287 0.146 0.000 0.930 96 K CB -0.329 32.243 32.500 0.121 0.000 0.714 96 K HN 0.141 nan 8.250 nan 0.000 0.438 97 T N 1.006 115.636 114.554 0.125 0.000 2.536 97 T HA -0.295 4.055 4.350 0.000 0.000 0.263 97 T C 1.844 176.616 174.700 0.120 0.000 1.115 97 T CA 2.085 64.243 62.100 0.096 0.000 1.180 97 T CB -0.638 68.274 68.868 0.074 0.000 0.864 97 T HN 0.414 nan 8.240 nan 0.000 0.419 98 Q N -0.142 119.737 119.800 0.133 0.000 2.152 98 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 98 Q C 1.962 178.075 176.000 0.189 0.000 0.985 98 Q CA 1.668 57.553 55.803 0.137 0.000 0.863 98 Q CB -0.732 28.086 28.738 0.133 0.000 0.904 98 Q HN 0.685 nan 8.270 nan 0.000 0.422 99 Y N -0.356 119.993 120.300 0.083 0.000 2.242 99 Y HA -0.101 4.449 4.550 0.000 0.000 0.291 99 Y C 1.554 177.510 175.900 0.094 0.000 1.137 99 Y CA 1.517 59.675 58.100 0.095 0.000 1.181 99 Y CB 0.048 38.574 38.460 0.110 0.000 0.989 99 Y HN 0.171 nan 8.280 nan 0.000 0.527 100 L N -2.135 119.179 121.223 0.152 0.000 2.145 100 L HA -0.043 4.297 4.340 0.000 0.000 0.201 100 L C 1.680 178.643 176.870 0.155 0.000 1.075 100 L CA 0.701 55.612 54.840 0.118 0.000 0.773 100 L CB -0.142 42.001 42.059 0.140 0.000 0.936 100 L HN -0.081 nan 8.230 nan 0.000 0.451 101 V N -1.120 118.855 119.914 0.102 0.000 3.556 101 V HA 0.187 4.307 4.120 0.000 0.000 0.287 101 V C 2.150 178.252 176.094 0.014 0.000 1.422 101 V CA 0.728 63.056 62.300 0.048 0.000 1.038 101 V CB 0.435 32.272 31.823 0.023 0.000 0.850 101 V HN 0.411 nan 8.190 nan 0.000 0.437 102 G N 0.584 109.406 108.800 0.038 0.000 2.513 102 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 102 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 102 G C 0.688 175.596 174.900 0.012 0.000 1.160 102 G CA 0.725 45.846 45.100 0.035 0.000 0.767 102 G HN 0.463 nan 8.290 nan 0.000 0.571 103 E N 1.384 121.580 120.200 -0.006 0.000 2.259 103 E HA 0.305 4.655 4.350 0.000 0.000 0.281 103 E C -2.211 174.355 176.600 -0.055 0.000 1.027 103 E CA -2.302 54.082 56.400 -0.028 0.000 0.838 103 E CB 1.144 30.818 29.700 -0.043 0.000 1.066 103 E HN 0.095 nan 8.360 nan 0.000 0.401 104 P HA -0.013 nan 4.420 nan 0.000 0.269 104 P C -0.445 176.761 177.300 -0.157 0.000 1.209 104 P CA -0.178 62.894 63.100 -0.047 0.000 0.776 104 P CB 0.497 32.204 31.700 0.013 0.000 0.876 105 V N 2.759 122.541 119.914 -0.221 0.000 2.614 105 V HA 0.164 4.284 4.120 0.000 0.000 0.291 105 V C 0.639 176.297 176.094 -0.726 0.000 1.049 105 V CA 0.298 62.267 62.300 -0.553 0.000 1.038 105 V CB 0.416 31.873 31.823 -0.611 0.000 0.980 105 V HN 0.539 nan 8.190 nan 0.000 0.481 106 T N 5.414 119.512 114.554 -0.760 0.000 2.859 106 T HA 0.698 5.048 4.350 0.000 0.000 0.281 106 T C -0.681 173.550 174.700 -0.781 0.000 1.005 106 T CA -0.050 61.685 62.100 -0.609 0.000 1.025 106 T CB 0.772 69.477 68.868 -0.271 0.000 0.977 106 T HN 0.341 nan 8.240 nan 0.000 0.458 107 F N 1.126 121.030 119.950 -0.076 0.000 2.520 107 F HA 0.607 5.134 4.527 0.000 0.000 0.322 107 F C 0.582 176.335 175.800 -0.078 0.000 1.103 107 F CA -0.867 57.075 58.000 -0.097 0.000 0.926 107 F CB 2.199 41.099 39.000 -0.167 0.000 1.154 107 F HN 0.382 nan 8.300 nan 0.000 0.453 108 T N 0.943 115.560 114.554 0.104 0.000 2.916 108 T HA 0.676 5.026 4.350 0.000 0.000 0.298 108 T C -0.805 173.915 174.700 0.033 0.000 1.031 108 T CA -0.944 61.184 62.100 0.047 0.000 0.993 108 T CB 1.764 70.647 68.868 0.025 0.000 1.045 108 T HN 0.745 nan 8.240 nan 0.000 0.454 109 S N 0.911 116.618 115.700 0.012 0.000 2.625 109 S HA 0.527 4.997 4.470 0.000 0.000 0.271 109 S C -0.738 173.865 174.600 0.006 0.000 1.161 109 S CA -0.736 57.467 58.200 0.005 0.000 0.820 109 S CB 1.592 64.781 63.200 -0.019 0.000 1.137 109 S HN 0.403 nan 8.310 nan 0.000 0.470 110 D N 0.811 121.219 120.400 0.013 0.000 2.305 110 D HA 0.171 4.811 4.640 0.000 0.000 0.206 110 D C 0.145 176.455 176.300 0.018 0.000 0.974 110 D CA 0.469 54.478 54.000 0.016 0.000 0.871 110 D CB -0.090 40.723 40.800 0.022 0.000 0.947 110 D HN 0.487 nan 8.370 nan 0.000 0.516 111 N N 1.133 119.844 118.700 0.018 0.000 2.402 111 N HA 0.003 4.743 4.740 0.000 0.000 0.259 111 N C 0.715 176.218 175.510 -0.012 0.000 1.167 111 N CA 0.098 53.164 53.050 0.027 0.000 0.949 111 N CB 0.760 39.280 38.487 0.055 0.000 1.212 111 N HN -0.239 nan 8.380 nan 0.000 0.493 112 K N 1.298 121.701 120.400 0.004 0.000 2.155 112 K HA 0.052 4.372 4.320 0.000 0.000 0.203 112 K C 1.485 178.066 176.600 -0.031 0.000 1.052 112 K CA 1.123 57.401 56.287 -0.016 0.000 0.948 112 K CB -0.158 32.339 32.500 -0.005 0.000 0.728 112 K HN 0.516 nan 8.250 nan 0.000 0.448 113 T N 1.474 116.032 114.554 0.007 0.000 2.708 113 T HA -0.158 4.192 4.350 0.000 0.000 0.266 113 T C 1.682 176.360 174.700 -0.037 0.000 1.037 113 T CA 1.324 63.445 62.100 0.036 0.000 1.146 113 T CB -0.387 68.599 68.868 0.196 0.000 0.865 113 T HN 0.118 nan 8.240 nan 0.000 0.435 114 L N 1.119 122.176 121.223 -0.277 0.000 1.990 114 L HA -0.045 4.295 4.340 0.000 0.000 0.213 114 L C 2.281 179.011 176.870 -0.234 0.000 1.072 114 L CA 1.600 56.093 54.840 -0.579 0.000 0.755 114 L CB -1.019 40.574 42.059 -0.777 0.000 0.889 114 L HN 0.155 nan 8.230 nan 0.000 0.432 115 L N -0.046 121.077 121.223 -0.167 0.000 2.013 115 L HA -0.272 4.068 4.340 0.000 0.000 0.212 115 L C 2.449 179.262 176.870 -0.095 0.000 1.073 115 L CA 2.067 56.837 54.840 -0.118 0.000 0.753 115 L CB -0.736 41.283 42.059 -0.067 0.000 0.890 115 L HN 0.463 nan 8.230 nan 0.000 0.432 116 E N -1.594 118.549 120.200 -0.095 0.000 2.023 116 E HA -0.290 4.060 4.350 0.000 0.000 0.196 116 E C 2.185 178.720 176.600 -0.108 0.000 1.003 116 E CA 2.065 58.389 56.400 -0.126 0.000 0.809 116 E CB -0.431 29.149 29.700 -0.199 0.000 0.755 116 E HN 0.586 nan 8.360 nan 0.000 0.449 117 Y N 0.217 120.497 120.300 -0.034 0.000 2.207 117 Y HA -0.233 4.317 4.550 0.000 0.000 0.287 117 Y C 2.336 178.277 175.900 0.068 0.000 1.156 117 Y CA 0.682 58.829 58.100 0.079 0.000 1.182 117 Y CB 0.000 38.528 38.460 0.113 0.000 0.979 117 Y HN -0.066 nan 8.280 nan 0.000 0.521 118 V N 0.128 120.079 119.914 0.061 0.000 2.323 118 V HA -0.275 3.845 4.120 0.000 0.000 0.244 118 V C 1.967 177.883 176.094 -0.297 0.000 1.041 118 V CA 1.776 63.930 62.300 -0.243 0.000 1.025 118 V CB -0.522 31.009 31.823 -0.486 0.000 0.656 118 V HN 0.479 nan 8.190 nan 0.000 0.451 119 N N 0.340 118.939 118.700 -0.168 0.000 2.058 119 N HA -0.223 4.517 4.740 0.000 0.000 0.191 119 N C 1.954 177.433 175.510 -0.051 0.000 1.037 119 N CA 1.847 54.848 53.050 -0.082 0.000 0.848 119 N CB -0.285 38.189 38.487 -0.022 0.000 1.021 119 N HN 0.661 nan 8.380 nan 0.000 0.422 120 E N 1.340 121.524 120.200 -0.026 0.000 2.147 120 E HA -0.203 4.147 4.350 0.000 0.000 0.199 120 E C 1.944 178.561 176.600 0.028 0.000 1.005 120 E CA 1.167 57.577 56.400 0.016 0.000 0.810 120 E CB -0.402 29.323 29.700 0.041 0.000 0.736 120 E HN 0.316 nan 8.360 nan 0.000 0.460 121 L N -0.411 120.794 121.223 -0.030 0.000 2.131 121 L HA 0.249 4.589 4.340 0.000 0.000 0.206 121 L C 0.905 177.722 176.870 -0.087 0.000 1.087 121 L CA 1.710 56.512 54.840 -0.064 0.000 0.767 121 L CB -0.097 41.751 42.059 -0.351 0.000 0.917 121 L HN 0.148 nan 8.230 nan 0.000 0.441 122 A N -1.074 121.612 122.820 -0.223 0.000 3.216 122 A HA 0.513 4.833 4.320 0.000 0.000 0.321 122 A C -0.293 177.239 177.584 -0.087 0.000 1.042 122 A CA -0.142 51.632 52.037 -0.438 0.000 0.838 122 A CB -0.103 18.154 19.000 -1.237 0.000 1.136 122 A HN 0.343 nan 8.150 nan 0.000 0.483 123 D N -0.726 119.743 120.400 0.115 0.000 2.475 123 D HA 0.096 4.736 4.640 0.000 0.000 0.306 123 D C 0.503 176.904 176.300 0.168 0.000 1.304 123 D CA 0.317 54.423 54.000 0.175 0.000 0.862 123 D CB 0.803 41.673 40.800 0.117 0.000 1.306 123 D HN 0.362 nan 8.370 nan 0.000 0.494 124 D N -0.901 119.607 120.400 0.181 0.000 2.829 124 D HA 0.002 4.642 4.640 0.000 0.000 0.250 124 D C 0.787 177.174 176.300 0.144 0.000 1.304 124 D CA 0.148 54.230 54.000 0.137 0.000 1.197 124 D CB 0.705 41.560 40.800 0.093 0.000 1.501 124 D HN -0.078 nan 8.370 nan 0.000 0.424 125 D N 0.240 120.739 120.400 0.165 0.000 2.249 125 D HA -0.048 4.592 4.640 0.000 0.000 0.205 125 D C 1.759 178.184 176.300 0.208 0.000 0.962 125 D CA 0.241 54.327 54.000 0.142 0.000 0.860 125 D CB 0.108 40.970 40.800 0.104 0.000 0.955 125 D HN 0.196 nan 8.370 nan 0.000 0.505 126 F N 2.030 122.056 119.950 0.127 0.000 2.259 126 F HA -0.136 4.391 4.527 0.000 0.000 0.298 126 F C 1.533 177.368 175.800 0.059 0.000 1.088 126 F CA 1.085 59.142 58.000 0.095 0.000 1.358 126 F CB 0.176 39.201 39.000 0.042 0.000 1.040 126 F HN -0.233 nan 8.300 nan 0.000 0.505 127 D N 0.565 121.061 120.400 0.161 0.000 2.097 127 D HA -0.183 4.457 4.640 0.000 0.000 0.195 127 D C 1.787 178.062 176.300 -0.043 0.000 0.989 127 D CA 1.657 55.676 54.000 0.032 0.000 0.827 127 D CB -0.682 40.179 40.800 0.102 0.000 0.966 127 D HN 0.372 nan 8.370 nan 0.000 0.456 128 D N 0.295 120.699 120.400 0.007 0.000 2.219 128 D HA -0.080 4.560 4.640 0.000 0.000 0.205 128 D C 2.085 178.373 176.300 -0.019 0.000 0.970 128 D CA 0.336 54.336 54.000 0.000 0.000 0.851 128 D CB 0.148 40.960 40.800 0.020 0.000 0.943 128 D HN 0.208 nan 8.370 nan 0.000 0.488 129 I N 0.694 121.245 120.570 -0.033 0.000 2.277 129 I HA -0.119 4.051 4.170 0.000 0.000 0.243 129 I C 2.417 178.535 176.117 0.001 0.000 1.094 129 I CA 0.360 61.652 61.300 -0.014 0.000 1.393 129 I CB -0.949 37.038 38.000 -0.022 0.000 1.078 129 I HN 0.002 nan 8.210 nan 0.000 0.417 130 L N 1.516 122.656 121.223 -0.139 0.000 2.079 130 L HA -0.196 4.144 4.340 0.000 0.000 0.210 130 L C 2.165 178.924 176.870 -0.184 0.000 1.081 130 L CA 1.803 56.504 54.840 -0.231 0.000 0.752 130 L CB -0.914 40.858 42.059 -0.477 0.000 0.896 130 L HN 0.240 nan 8.230 nan 0.000 0.433 131 N N -0.351 118.279 118.700 -0.116 0.000 2.104 131 N HA -0.184 4.556 4.740 0.000 0.000 0.190 131 N C 1.594 177.066 175.510 -0.064 0.000 1.024 131 N CA 1.467 54.477 53.050 -0.067 0.000 0.853 131 N CB -0.005 38.464 38.487 -0.030 0.000 1.008 131 N HN 0.459 nan 8.380 nan 0.000 0.424 132 E N 0.002 120.171 120.200 -0.051 0.000 2.274 132 E HA -0.033 4.317 4.350 0.000 0.000 0.194 132 E C 1.602 178.161 176.600 -0.069 0.000 0.996 132 E CA 0.604 56.976 56.400 -0.046 0.000 0.840 132 E CB -0.152 29.540 29.700 -0.014 0.000 0.772 132 E HN 0.385 nan 8.360 nan 0.000 0.491 133 T N 0.617 115.107 114.554 -0.106 0.000 2.809 133 T HA -0.045 4.305 4.350 0.000 0.000 0.260 133 T C 2.180 176.740 174.700 -0.233 0.000 1.039 133 T CA 0.835 62.809 62.100 -0.211 0.000 1.141 133 T CB -0.093 68.470 68.868 -0.509 0.000 0.869 133 T HN -0.031 nan 8.240 nan 0.000 0.437 134 V N 2.273 122.059 119.914 -0.213 0.000 2.343 134 V HA -0.171 3.949 4.120 0.000 0.000 0.247 134 V C 2.568 178.614 176.094 -0.080 0.000 1.051 134 V CA 1.633 63.850 62.300 -0.138 0.000 1.036 134 V CB -0.613 31.158 31.823 -0.085 0.000 0.654 134 V HN 0.462 nan 8.190 nan 0.000 0.451 135 K N 0.641 120.992 120.400 -0.081 0.000 2.032 135 K HA -0.251 4.069 4.320 0.000 0.000 0.209 135 K C 1.874 178.393 176.600 -0.135 0.000 1.048 135 K CA 2.336 58.562 56.287 -0.101 0.000 0.927 135 K CB -0.395 32.020 32.500 -0.140 0.000 0.712 135 K HN 0.609 nan 8.250 nan 0.000 0.441 136 N N 0.715 119.339 118.700 -0.128 0.000 2.142 136 N HA -0.146 4.594 4.740 0.000 0.000 0.186 136 N C 1.993 177.464 175.510 -0.065 0.000 1.023 136 N CA 1.492 54.481 53.050 -0.101 0.000 0.852 136 N CB -0.156 38.287 38.487 -0.073 0.000 0.998 136 N HN 0.392 nan 8.380 nan 0.000 0.424 137 M N -0.140 119.416 119.600 -0.074 0.000 2.557 137 M HA 0.095 4.575 4.480 0.000 0.000 0.259 137 M C 0.989 177.286 176.300 -0.006 0.000 1.086 137 M CA 1.299 56.566 55.300 -0.055 0.000 1.096 137 M CB 0.248 32.803 32.600 -0.074 0.000 1.424 137 M HN -0.123 nan 8.290 nan 0.000 0.488 138 S N 0.769 116.479 115.700 0.018 0.000 2.470 138 S HA 0.109 4.579 4.470 0.000 0.000 0.222 138 S C 1.241 175.934 174.600 0.154 0.000 1.024 138 S CA 0.717 58.973 58.200 0.093 0.000 0.931 138 S CB -0.225 63.040 63.200 0.108 0.000 0.791 138 S HN 0.664 nan 8.310 nan 0.000 0.513 139 N N 1.125 119.891 118.700 0.110 0.000 2.305 139 N HA 0.079 4.819 4.740 0.000 0.000 0.179 139 N C 1.678 177.224 175.510 0.060 0.000 1.019 139 N CA 0.664 53.811 53.050 0.161 0.000 0.869 139 N CB 0.126 38.663 38.487 0.084 0.000 1.000 139 N HN 0.236 nan 8.380 nan 0.000 0.431 140 K N -0.640 119.771 120.400 0.019 0.000 2.166 140 K HA 0.180 4.500 4.320 0.000 0.000 0.201 140 K C 1.096 177.687 176.600 -0.016 0.000 1.052 140 K CA 0.932 57.219 56.287 -0.000 0.000 0.969 140 K CB 0.470 32.969 32.500 -0.001 0.000 0.761 140 K HN 0.261 nan 8.250 nan 0.000 0.459 141 G N 1.251 110.042 108.800 -0.016 0.000 2.253 141 G HA2 -0.200 3.760 3.960 0.000 0.000 0.209 141 G HA3 -0.200 3.760 3.960 0.000 0.000 0.209 141 G C 0.004 174.877 174.900 -0.045 0.000 0.997 141 G CA -0.071 45.017 45.100 -0.020 0.000 0.640 141 G HN 0.277 nan 8.290 nan 0.000 0.496 142 I N -0.216 120.305 120.570 -0.083 0.000 2.882 142 I HA 0.680 4.850 4.170 0.000 0.000 0.298 142 I C -2.102 173.889 176.117 -0.210 0.000 1.462 142 I CA -0.957 60.233 61.300 -0.182 0.000 1.000 142 I CB 2.235 40.073 38.000 -0.270 0.000 1.340 142 I HN 0.038 nan 8.210 nan 0.000 0.462 143 E N 3.906 123.948 120.200 -0.263 0.000 2.275 143 E HA 0.463 4.813 4.350 0.000 0.000 0.270 143 E C -2.157 174.312 176.600 -0.218 0.000 0.882 143 E CA -0.333 55.960 56.400 -0.179 0.000 0.758 143 E CB 1.401 31.059 29.700 -0.071 0.000 1.195 143 E HN 0.399 nan 8.360 nan 0.000 0.419 144 Y N 2.892 123.288 120.300 0.160 0.000 2.361 144 Y HA 0.629 5.179 4.550 0.000 0.000 0.332 144 Y C -0.371 175.758 175.900 0.381 0.000 1.101 144 Y CA -0.748 57.465 58.100 0.187 0.000 1.137 144 Y CB 1.150 39.716 38.460 0.176 0.000 1.207 144 Y HN 0.523 nan 8.280 nan 0.000 0.463 145 W N 3.797 125.323 121.300 0.378 0.000 3.138 145 W HA 0.418 5.078 4.660 0.000 0.000 0.331 145 W C -2.059 174.574 176.519 0.190 0.000 1.166 145 W CA -1.703 55.842 57.345 0.333 0.000 1.212 145 W CB 0.295 29.952 29.460 0.327 0.000 1.399 145 W HN 0.585 nan 8.180 nan 0.000 0.514 146 H N 5.381 124.618 119.070 0.277 0.000 2.504 146 H HA 0.463 5.019 4.556 0.000 0.000 0.322 146 H C -2.471 172.888 175.328 0.052 0.000 1.055 146 H CA -2.195 53.805 56.048 -0.080 0.000 1.231 146 H CB 2.364 31.711 29.762 -0.691 0.000 1.417 146 H HN 0.205 nan 8.280 nan 0.000 0.472 147 P HA 0.212 nan 4.420 nan 0.000 0.288 147 P C -1.238 175.828 177.300 -0.390 0.000 1.267 147 P CA -0.243 62.632 63.100 -0.375 0.000 0.815 147 P CB 0.730 32.269 31.700 -0.268 0.000 0.989 148 F N 0.520 120.257 119.950 -0.355 0.000 2.688 148 F HA 0.474 5.001 4.527 0.000 0.000 0.308 148 F C -1.551 174.265 175.800 0.026 0.000 1.117 148 F CA -1.597 56.438 58.000 0.058 0.000 0.976 148 F CB 0.946 40.023 39.000 0.129 0.000 1.291 148 F HN 0.188 nan 8.300 nan 0.000 0.439 149 V N 2.646 122.604 119.914 0.073 0.000 2.488 149 V HA 0.497 4.617 4.120 0.000 0.000 0.277 149 V C 0.250 176.239 176.094 -0.174 0.000 1.046 149 V CA 0.984 63.248 62.300 -0.060 0.000 0.986 149 V CB 0.400 32.323 31.823 0.167 0.000 0.989 149 V HN 1.174 nan 8.190 nan 0.000 0.475 150 D N 3.714 123.946 120.400 -0.280 0.000 2.361 150 D HA 0.409 5.049 4.640 0.000 0.000 0.239 150 D C 1.219 177.514 176.300 -0.009 0.000 1.200 150 D CA 0.398 54.284 54.000 -0.189 0.000 0.915 150 D CB 0.412 41.106 40.800 -0.176 0.000 1.170 150 D HN 1.157 nan 8.370 nan 0.000 0.444 151 E N -1.247 118.974 120.200 0.035 0.000 2.204 151 E HA 0.092 4.442 4.350 0.000 0.000 0.195 151 E C 2.134 178.757 176.600 0.039 0.000 0.990 151 E CA 1.933 58.365 56.400 0.054 0.000 0.821 151 E CB -1.167 28.570 29.700 0.062 0.000 0.750 151 E HN 0.923 nan 8.360 nan 0.000 0.477 152 E N -0.787 119.430 120.200 0.028 0.000 2.481 152 E HA 0.349 4.699 4.350 0.000 0.000 0.195 152 E C 1.934 178.563 176.600 0.049 0.000 1.047 152 E CA 1.143 57.564 56.400 0.034 0.000 0.867 152 E CB -0.684 29.034 29.700 0.029 0.000 0.858 152 E HN 1.525 nan 8.360 nan 0.000 0.513 153 G N -0.296 108.537 108.800 0.056 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 0.247 175.253 174.900 0.177 0.000 0.986 153 G CA 0.271 45.430 45.100 0.099 0.000 0.643 153 G HN 0.398 nan 8.290 nan 0.000 0.522 154 E N -0.584 119.685 120.200 0.114 0.000 2.283 154 E HA 0.553 4.903 4.350 0.000 0.000 0.267 154 E C -0.178 176.399 176.600 -0.038 0.000 1.045 154 E CA -0.961 55.523 56.400 0.139 0.000 0.884 154 E CB 0.972 30.729 29.700 0.094 0.000 1.106 154 E HN 0.141 nan 8.360 nan 0.000 0.408 155 F N 1.831 121.550 119.950 -0.384 0.000 2.484 155 F HA 0.123 4.650 4.527 0.000 0.000 0.360 155 F C 0.265 175.900 175.800 -0.276 0.000 1.101 155 F CA 0.534 58.182 58.000 -0.587 0.000 1.251 155 F CB 0.515 39.005 39.000 -0.851 0.000 1.132 155 F HN 0.149 nan 8.300 nan 0.000 0.570 156 D N 3.880 123.636 120.400 -1.073 0.000 2.602 156 D HA 0.335 4.975 4.640 0.000 0.000 0.236 156 D C -1.773 174.104 176.300 -0.706 0.000 1.209 156 D CA -0.198 53.294 54.000 -0.846 0.000 0.831 156 D CB 1.915 42.100 40.800 -1.025 0.000 1.478 156 D HN 0.444 nan 8.370 nan 0.000 0.438 157 Y N -0.933 119.188 120.300 -0.298 0.000 2.470 157 Y HA 0.713 5.263 4.550 0.000 0.000 0.341 157 Y C -1.607 174.289 175.900 -0.006 0.000 1.021 157 Y CA -0.981 57.040 58.100 -0.132 0.000 1.025 157 Y CB 1.151 39.453 38.460 -0.264 0.000 1.266 157 Y HN 0.048 nan 8.280 nan 0.000 0.448 158 V N 4.743 124.743 119.914 0.144 0.000 2.876 158 V HA 0.384 4.504 4.120 0.000 0.000 0.312 158 V C -0.217 176.027 176.094 0.250 0.000 1.085 158 V CA -1.100 61.265 62.300 0.109 0.000 0.945 158 V CB 2.532 34.421 31.823 0.111 0.000 1.017 158 V HN 0.918 nan 8.190 nan 0.000 0.428 159 I N 2.780 123.489 120.570 0.231 0.000 2.648 159 I HA 0.178 4.348 4.170 0.000 0.000 0.284 159 I C -0.955 175.396 176.117 0.390 0.000 1.153 159 I CA 0.386 61.917 61.300 0.385 0.000 1.426 159 I CB 0.369 38.532 38.000 0.272 0.000 1.381 159 I HN 0.544 nan 8.210 nan 0.000 0.571 160 F N 9.029 129.136 119.950 0.261 0.000 2.451 160 F HA 0.423 4.950 4.527 0.000 0.000 0.367 160 F C -2.058 173.856 175.800 0.188 0.000 1.100 160 F CA -2.554 55.553 58.000 0.179 0.000 1.171 160 F CB 0.534 39.645 39.000 0.185 0.000 1.405 160 F HN 0.279 nan 8.300 nan 0.000 0.482 161 P HA -0.092 nan 4.420 nan 0.000 0.257 161 P C 0.361 177.773 177.300 0.186 0.000 1.162 161 P CA 0.557 63.722 63.100 0.109 0.000 0.762 161 P CB 0.795 32.500 31.700 0.008 0.000 0.753 162 A N 4.791 127.751 122.820 0.234 0.000 2.019 162 A HA -0.202 4.118 4.320 0.000 0.000 0.219 162 A C 1.558 179.299 177.584 0.262 0.000 1.164 162 A CA 1.526 53.772 52.037 0.349 0.000 0.644 162 A CB -0.749 18.368 19.000 0.195 0.000 0.805 162 A HN 0.597 nan 8.150 nan 0.000 0.449 163 E N 0.344 120.649 120.200 0.175 0.000 2.511 163 E HA -0.032 4.318 4.350 0.000 0.000 0.196 163 E C 1.036 177.738 176.600 0.170 0.000 1.066 163 E CA 1.080 57.596 56.400 0.192 0.000 0.871 163 E CB -0.191 29.584 29.700 0.125 0.000 0.863 163 E HN 0.745 nan 8.360 nan 0.000 0.520 164 E N -0.255 119.990 120.200 0.074 0.000 2.498 164 E HA 0.150 4.500 4.350 0.000 0.000 0.203 164 E C -0.212 176.339 176.600 -0.082 0.000 1.013 164 E CA -0.148 56.232 56.400 -0.033 0.000 0.927 164 E CB 0.398 30.057 29.700 -0.068 0.000 1.012 164 E HN 0.151 nan 8.360 nan 0.000 0.482 165 M N 0.837 120.427 119.600 -0.016 0.000 2.472 165 M HA 0.462 4.942 4.480 0.000 0.000 0.331 165 M C -0.484 175.747 176.300 -0.115 0.000 1.170 165 M CA -0.674 54.599 55.300 -0.046 0.000 1.009 165 M CB 1.373 33.970 32.600 -0.005 0.000 1.672 165 M HN -0.110 nan 8.290 nan 0.000 0.453 166 I N 1.763 122.251 120.570 -0.137 0.000 2.512 166 I HA 0.489 4.659 4.170 0.000 0.000 0.287 166 I C -0.979 175.095 176.117 -0.072 0.000 1.069 166 I CA -0.600 60.650 61.300 -0.084 0.000 1.056 166 I CB 2.189 40.119 38.000 -0.116 0.000 1.229 166 I HN 0.243 nan 8.210 nan 0.000 0.429 167 V N 7.102 126.996 119.914 -0.034 0.000 2.483 167 V HA 0.562 4.682 4.120 0.000 0.000 0.297 167 V C -0.575 175.520 176.094 0.000 0.000 1.027 167 V CA -0.614 61.656 62.300 -0.049 0.000 0.855 167 V CB 2.358 34.126 31.823 -0.093 0.000 0.995 167 V HN 0.414 nan 8.190 nan 0.000 0.424 168 V N 4.953 124.866 119.914 -0.003 0.000 2.789 168 V HA 0.926 5.046 4.120 0.000 0.000 0.311 168 V C -0.297 175.802 176.094 0.009 0.000 1.073 168 V CA -0.230 62.076 62.300 0.010 0.000 0.921 168 V CB 1.808 33.640 31.823 0.014 0.000 1.009 168 V HN 0.960 nan 8.190 nan 0.000 0.426 240 G N 0.412 109.342 108.800 0.217 0.000 2.850 240 G HA2 -0.080 3.880 3.960 0.000 0.000 0.207 240 G HA3 -0.080 3.880 3.960 0.000 0.000 0.207 240 G C 0.351 175.342 174.900 0.151 0.000 1.302 240 G CA 0.827 46.022 45.100 0.158 0.000 0.832 240 G HN 0.444 nan 8.290 nan 0.000 0.543 241 R N 0.454 121.053 120.500 0.164 0.000 2.553 241 R HA 0.987 5.327 4.340 0.000 0.000 0.263 241 R C 1.071 177.493 176.300 0.203 0.000 1.066 241 R CA 0.726 56.908 56.100 0.137 0.000 1.135 241 R CB -0.460 29.895 30.300 0.092 0.000 1.148 241 R HN 2.102 nan 8.270 nan 0.000 0.558 242 V N 1.166 121.184 119.914 0.173 0.000 2.788 242 V HA 0.302 4.422 4.120 0.000 0.000 0.307 242 V C -1.202 175.059 176.094 0.279 0.000 1.069 242 V CA -0.607 61.800 62.300 0.177 0.000 1.173 242 V CB 0.317 32.197 31.823 0.094 0.000 0.925 242 V HN 0.874 nan 8.190 nan 0.000 0.492 243 P HA 0.279 nan 4.420 nan 0.000 0.253 243 P C -0.380 176.960 177.300 0.066 0.000 1.459 243 P CA 0.319 63.592 63.100 0.288 0.000 0.908 243 P CB -0.434 31.492 31.700 0.376 0.000 1.470 244 I N -3.524 117.033 120.570 -0.022 0.000 2.785 244 I HA 0.567 4.737 4.170 0.000 0.000 0.302 244 I C -0.791 175.245 176.117 -0.136 0.000 1.069 244 I CA -1.910 59.330 61.300 -0.100 0.000 1.045 244 I CB 2.365 40.301 38.000 -0.105 0.000 1.236 244 I HN -0.380 nan 8.210 nan 0.000 0.429 245 I N 5.325 125.846 120.570 -0.081 0.000 2.354 245 I HA 0.413 4.583 4.170 0.000 0.000 0.286 245 I C -2.354 173.670 176.117 -0.155 0.000 1.007 245 I CA -1.894 59.296 61.300 -0.183 0.000 1.167 245 I CB 1.632 39.509 38.000 -0.206 0.000 1.320 245 I HN 0.383 nan 8.210 nan 0.000 0.458 246 P HA 0.226 nan 4.420 nan 0.000 0.287 246 P C -1.015 175.959 177.300 -0.543 0.000 1.281 246 P CA -0.145 62.840 63.100 -0.192 0.000 0.781 246 P CB 0.489 32.185 31.700 -0.006 0.000 0.903 247 F N 2.766 122.505 119.950 -0.351 0.000 2.332 247 F HA 0.349 4.876 4.527 0.000 0.000 0.368 247 F C 1.203 176.842 175.800 -0.270 0.000 1.110 247 F CA -0.568 57.238 58.000 -0.323 0.000 1.087 247 F CB 1.519 40.265 39.000 -0.425 0.000 1.235 247 F HN -0.007 nan 8.300 nan 0.000 0.470 248 K N 1.972 122.338 120.400 -0.058 0.000 2.234 248 K HA 0.112 4.432 4.320 0.000 0.000 0.282 248 K C 0.722 177.311 176.600 -0.017 0.000 1.039 248 K CA -0.343 55.908 56.287 -0.060 0.000 0.928 248 K CB 1.198 33.666 32.500 -0.053 0.000 1.039 248 K HN 0.470 nan 8.250 nan 0.000 0.470 249 N N 2.204 120.895 118.700 -0.016 0.000 2.135 249 N HA -0.101 4.639 4.740 0.000 0.000 0.186 249 N C 0.006 175.533 175.510 0.027 0.000 1.027 249 N CA 1.511 54.569 53.050 0.013 0.000 0.849 249 N CB 0.343 38.848 38.487 0.030 0.000 1.002 249 N HN 0.530 nan 8.380 nan 0.000 0.425 250 N N -1.129 117.589 118.700 0.030 0.000 3.427 250 N HA 0.079 4.819 4.740 0.000 0.000 0.364 250 N C 0.543 176.063 175.510 0.017 0.000 1.538 250 N CA -0.377 52.694 53.050 0.036 0.000 0.662 250 N CB -0.188 38.353 38.487 0.091 0.000 1.881 250 N HN -0.077 nan 8.380 nan 0.000 0.634 251 E N 0.721 120.935 120.200 0.023 0.000 2.127 251 E HA 0.036 4.386 4.350 0.000 0.000 0.191 251 E C 0.653 177.267 176.600 0.023 0.000 0.964 251 E CA 1.108 57.517 56.400 0.015 0.000 0.832 251 E CB 0.009 29.717 29.700 0.012 0.000 0.790 251 E HN 0.457 nan 8.360 nan 0.000 0.465 252 E N 0.171 120.396 120.200 0.042 0.000 2.482 252 E HA 0.048 4.398 4.350 0.000 0.000 0.196 252 E C 0.292 176.905 176.600 0.021 0.000 1.047 252 E CA 0.374 56.796 56.400 0.037 0.000 0.869 252 E CB -0.236 29.501 29.700 0.060 0.000 0.836 252 E HN 0.221 nan 8.360 nan 0.000 0.520 253 M N -0.519 119.095 119.600 0.023 0.000 2.503 253 M HA -0.223 4.257 4.480 0.000 0.000 0.199 253 M C -0.340 175.953 176.300 -0.012 0.000 0.466 253 M CA 0.171 55.471 55.300 0.001 0.000 0.510 253 M CB -2.008 30.588 32.600 -0.007 0.000 1.858 253 M HN 0.002 nan 8.290 nan 0.000 0.799 254 V N -2.487 117.420 119.914 -0.011 0.000 3.036 254 V HA 0.622 4.742 4.120 0.000 0.000 0.308 254 V C 0.981 177.050 176.094 -0.043 0.000 1.070 254 V CA -0.503 61.751 62.300 -0.077 0.000 1.056 254 V CB 1.713 33.418 31.823 -0.196 0.000 1.084 254 V HN 0.367 nan 8.190 nan 0.000 0.471 255 S N 0.279 115.919 115.700 -0.100 0.000 2.584 255 S HA 0.068 4.538 4.470 0.000 0.000 0.270 255 S C 0.803 175.385 174.600 -0.031 0.000 1.346 255 S CA 0.265 58.435 58.200 -0.049 0.000 1.018 255 S CB 0.551 63.688 63.200 -0.105 0.000 0.899 255 S HN 0.885 nan 8.310 nan 0.000 0.542 256 D N 1.547 122.030 120.400 0.139 0.000 2.178 256 D HA -0.080 4.560 4.640 0.000 0.000 0.201 256 D C 1.712 177.915 176.300 -0.162 0.000 0.980 256 D CA 0.909 55.069 54.000 0.268 0.000 0.842 256 D CB -0.242 40.806 40.800 0.414 0.000 0.948 256 D HN 0.447 nan 8.370 nan 0.000 0.472 257 L N 0.992 121.974 121.223 -0.401 0.000 2.197 257 L HA -0.251 4.089 4.340 0.000 0.000 0.215 257 L C 1.861 178.193 176.870 -0.897 0.000 1.095 257 L CA 1.653 55.920 54.840 -0.956 0.000 0.764 257 L CB -0.357 41.171 42.059 -0.885 0.000 0.897 257 L HN -0.153 nan 8.230 nan 0.000 0.436 258 K N -0.305 119.652 120.400 -0.739 0.000 2.113 258 K HA -0.199 4.121 4.320 0.000 0.000 0.208 258 K C 1.566 177.713 176.600 -0.755 0.000 1.047 258 K CA 2.156 57.960 56.287 -0.805 0.000 0.928 258 K CB -0.518 31.371 32.500 -1.019 0.000 0.716 258 K HN 0.476 nan 8.250 nan 0.000 0.446 259 F N -0.930 118.831 119.950 -0.314 0.000 2.789 259 F HA 0.109 4.636 4.527 0.000 0.000 0.300 259 F C 0.655 176.417 175.800 -0.062 0.000 1.132 259 F CA -0.041 57.870 58.000 -0.147 0.000 1.404 259 F CB 0.090 39.058 39.000 -0.052 0.000 1.114 259 F HN 0.121 nan 8.300 nan 0.000 0.584 260 Y N -2.543 117.786 120.300 0.049 0.000 2.825 260 Y HA 0.413 4.963 4.550 0.000 0.000 0.259 260 Y C 1.359 177.242 175.900 -0.029 0.000 1.113 260 Y CA -1.291 56.815 58.100 0.010 0.000 1.241 260 Y CB -1.128 37.342 38.460 0.018 0.000 1.331 260 Y HN -0.146 nan 8.280 nan 0.000 0.570 261 K N 1.330 121.617 120.400 -0.189 0.000 2.057 261 K HA -0.191 4.129 4.320 0.000 0.000 0.207 261 K C 0.877 177.464 176.600 -0.021 0.000 1.049 261 K CA 2.064 58.237 56.287 -0.189 0.000 0.931 261 K CB -0.154 32.103 32.500 -0.404 0.000 0.714 261 K HN 0.303 nan 8.250 nan 0.000 0.440 262 D N 1.040 121.428 120.400 -0.020 0.000 2.133 262 D HA -0.196 4.444 4.640 0.000 0.000 0.192 262 D C 1.981 178.328 176.300 0.077 0.000 1.001 262 D CA 1.166 55.182 54.000 0.026 0.000 0.844 262 D CB -0.164 40.643 40.800 0.011 0.000 0.944 262 D HN 0.214 nan 8.370 nan 0.000 0.447 263 L N 0.215 121.493 121.223 0.093 0.000 1.988 263 L HA -0.133 4.207 4.340 0.000 0.000 0.207 263 L C 2.662 179.628 176.870 0.159 0.000 1.071 263 L CA 0.720 55.621 54.840 0.101 0.000 0.744 263 L CB -0.504 41.587 42.059 0.053 0.000 0.893 263 L HN 0.030 nan 8.230 nan 0.000 0.433 264 I N 0.194 120.884 120.570 0.199 0.000 2.143 264 I HA -0.404 3.766 4.170 0.000 0.000 0.245 264 I C 2.228 178.551 176.117 0.344 0.000 1.068 264 I CA 1.534 63.020 61.300 0.309 0.000 1.326 264 I CB -0.544 37.721 38.000 0.442 0.000 1.028 264 I HN 0.368 nan 8.210 nan 0.000 0.412 265 D N 0.631 121.203 120.400 0.287 0.000 2.117 265 D HA -0.151 4.489 4.640 0.000 0.000 0.197 265 D C 1.931 178.352 176.300 0.201 0.000 0.987 265 D CA 1.232 55.383 54.000 0.251 0.000 0.829 265 D CB -0.440 40.475 40.800 0.191 0.000 0.961 265 D HN 0.310 nan 8.370 nan 0.000 0.460 266 N N -0.172 118.631 118.700 0.172 0.000 2.120 266 N HA -0.162 4.578 4.740 0.000 0.000 0.188 266 N C 1.700 177.297 175.510 0.146 0.000 1.024 266 N CA 0.526 53.655 53.050 0.131 0.000 0.852 266 N CB -0.597 37.951 38.487 0.101 0.000 1.003 266 N HN 0.298 nan 8.380 nan 0.000 0.424 267 Y N 1.752 122.089 120.300 0.062 0.000 2.128 267 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 267 Y C 1.674 177.590 175.900 0.028 0.000 1.154 267 Y CA 1.733 59.848 58.100 0.025 0.000 1.149 267 Y CB -0.134 38.353 38.460 0.044 0.000 0.976 267 Y HN 0.049 nan 8.280 nan 0.000 0.505 268 D N -0.886 119.723 120.400 0.347 0.000 2.117 268 D HA -0.173 4.467 4.640 0.000 0.000 0.197 268 D C 2.337 178.746 176.300 0.182 0.000 0.987 268 D CA 1.735 55.937 54.000 0.336 0.000 0.829 268 D CB -0.492 40.488 40.800 0.300 0.000 0.961 268 D HN 0.278 nan 8.370 nan 0.000 0.460 269 S N 0.256 116.037 115.700 0.134 0.000 2.368 269 S HA -0.091 4.379 4.470 0.000 0.000 0.225 269 S C 2.192 176.825 174.600 0.056 0.000 1.030 269 S CA 0.528 58.779 58.200 0.086 0.000 0.999 269 S CB -0.147 63.097 63.200 0.074 0.000 0.844 269 S HN 0.255 nan 8.310 nan 0.000 0.459 270 I N 1.577 122.162 120.570 0.024 0.000 2.133 270 I HA -0.191 3.979 4.170 0.000 0.000 0.238 270 I C 2.562 178.679 176.117 0.000 0.000 1.074 270 I CA 1.358 62.650 61.300 -0.013 0.000 1.342 270 I CB -0.956 36.998 38.000 -0.078 0.000 1.053 270 I HN 0.299 nan 8.210 nan 0.000 0.404 271 T N 0.060 114.609 114.554 -0.007 0.000 2.699 271 T HA -0.200 4.150 4.350 0.000 0.000 0.268 271 T C 2.034 176.784 174.700 0.084 0.000 1.036 271 T CA 1.938 64.069 62.100 0.051 0.000 1.147 271 T CB -0.386 68.592 68.868 0.183 0.000 0.862 271 T HN 0.270 nan 8.240 nan 0.000 0.446 272 S N 1.269 117.022 115.700 0.089 0.000 2.368 272 S HA -0.065 4.405 4.470 0.000 0.000 0.224 272 S C 2.542 177.181 174.600 0.066 0.000 1.029 272 S CA 1.004 59.247 58.200 0.071 0.000 0.988 272 S CB -0.405 62.834 63.200 0.065 0.000 0.838 272 S HN 0.461 nan 8.310 nan 0.000 0.462 273 S N 1.243 116.978 115.700 0.059 0.000 2.368 273 S HA -0.101 4.369 4.470 0.000 0.000 0.225 273 S C 2.092 176.731 174.600 0.066 0.000 1.030 273 S CA 1.506 59.737 58.200 0.052 0.000 0.999 273 S CB -0.589 62.633 63.200 0.037 0.000 0.844 273 S HN 0.572 nan 8.310 nan 0.000 0.459 274 T N 2.317 116.920 114.554 0.082 0.000 2.821 274 T HA 0.041 4.391 4.350 0.000 0.000 0.267 274 T C 1.860 176.715 174.700 0.259 0.000 1.046 274 T CA 0.867 63.046 62.100 0.131 0.000 1.139 274 T CB -0.209 68.742 68.868 0.138 0.000 0.871 274 T HN 0.204 nan 8.240 nan 0.000 0.454 275 M N 1.576 121.295 119.600 0.198 0.000 2.108 275 M HA -0.113 4.367 4.480 0.000 0.000 0.261 275 M C 1.775 178.182 176.300 0.179 0.000 1.066 275 M CA 1.494 56.903 55.300 0.181 0.000 1.107 275 M CB -1.110 31.534 32.600 0.072 0.000 1.356 275 M HN 0.163 nan 8.290 nan 0.000 0.406 276 D N -0.177 120.294 120.400 0.118 0.000 2.144 276 D HA -0.095 4.545 4.640 0.000 0.000 0.199 276 D C 2.108 178.467 176.300 0.099 0.000 0.984 276 D CA 1.209 55.264 54.000 0.091 0.000 0.834 276 D CB -0.179 40.657 40.800 0.060 0.000 0.955 276 D HN 0.239 nan 8.370 nan 0.000 0.465 277 S N -0.281 115.473 115.700 0.090 0.000 2.368 277 S HA -0.082 4.388 4.470 0.000 0.000 0.224 277 S C 1.792 176.404 174.600 0.020 0.000 1.029 277 S CA 0.486 58.698 58.200 0.021 0.000 0.988 277 S CB -0.337 62.824 63.200 -0.065 0.000 0.838 277 S HN 0.222 nan 8.310 nan 0.000 0.462 278 F N 1.371 121.335 119.950 0.023 0.000 2.171 278 F HA -0.091 4.436 4.527 0.000 0.000 0.300 278 F C 2.828 178.679 175.800 0.085 0.000 1.090 278 F CA 0.995 59.011 58.000 0.028 0.000 1.293 278 F CB -0.309 38.687 39.000 -0.007 0.000 1.013 278 F HN 0.142 nan 8.300 nan 0.000 0.486 279 S N -0.214 115.639 115.700 0.254 0.000 2.345 279 S HA -0.172 4.298 4.470 0.000 0.000 0.220 279 S C 1.662 176.339 174.600 0.128 0.000 1.031 279 S CA 1.497 59.792 58.200 0.158 0.000 0.996 279 S CB -0.304 62.958 63.200 0.103 0.000 0.882 279 S HN 0.288 nan 8.310 nan 0.000 0.445 280 D N 0.518 120.983 120.400 0.109 0.000 2.218 280 D HA -0.070 4.570 4.640 0.000 0.000 0.204 280 D C 1.466 177.811 176.300 0.074 0.000 0.976 280 D CA 0.524 54.565 54.000 0.068 0.000 0.853 280 D CB -0.409 40.419 40.800 0.047 0.000 0.939 280 D HN 0.424 nan 8.370 nan 0.000 0.481 281 F N 1.887 121.819 119.950 -0.030 0.000 2.202 281 F HA -0.224 4.303 4.527 0.000 0.000 0.301 281 F C 2.147 177.926 175.800 -0.035 0.000 1.082 281 F CA 1.238 59.206 58.000 -0.053 0.000 1.313 281 F CB 0.042 38.993 39.000 -0.083 0.000 1.024 281 F HN -0.173 nan 8.300 nan 0.000 0.495 282 Q N 0.051 119.856 119.800 0.007 0.000 2.096 282 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 282 Q C 0.768 176.689 176.000 -0.132 0.000 0.982 282 Q CA 1.061 56.826 55.803 -0.063 0.000 0.850 282 Q CB -0.690 28.068 28.738 0.032 0.000 0.901 282 Q HN 0.438 nan 8.270 nan 0.000 0.422 283 Q N 1.113 120.853 119.800 -0.100 0.000 2.402 283 Q HA 0.215 4.555 4.340 0.000 0.000 0.238 283 Q C -0.431 175.474 176.000 -0.158 0.000 1.126 283 Q CA -0.100 55.647 55.803 -0.094 0.000 0.904 283 Q CB -0.034 28.675 28.738 -0.047 0.000 1.357 283 Q HN 0.292 nan 8.270 nan 0.000 0.491 284 I N 1.654 122.096 120.570 -0.213 0.000 2.588 284 I HA 0.074 4.244 4.170 0.000 0.000 0.283 284 I C 0.279 176.192 176.117 -0.340 0.000 1.119 284 I CA -0.268 60.820 61.300 -0.353 0.000 1.419 284 I CB 0.771 38.483 38.000 -0.480 0.000 1.394 284 I HN 0.055 nan 8.210 nan 0.000 0.562 285 V N 7.197 126.907 119.914 -0.340 0.000 2.398 285 V HA 0.307 4.427 4.120 0.000 0.000 0.286 285 V C -0.664 175.268 176.094 -0.270 0.000 1.026 285 V CA -0.520 61.663 62.300 -0.195 0.000 0.868 285 V CB 1.093 32.853 31.823 -0.106 0.000 0.982 285 V HN 0.377 nan 8.190 nan 0.000 0.443 286 Y N 3.331 123.620 120.300 -0.019 0.000 2.342 286 Y HA 0.548 5.098 4.550 0.000 0.000 0.334 286 Y C 0.197 176.058 175.900 -0.065 0.000 1.067 286 Y CA -0.808 57.282 58.100 -0.016 0.000 1.128 286 Y CB 1.699 40.191 38.460 0.053 0.000 1.200 286 Y HN 0.312 nan 8.280 nan 0.000 0.464 287 V N 5.653 125.618 119.914 0.085 0.000 2.328 287 V HA 0.260 4.380 4.120 0.000 0.000 0.278 287 V C -0.271 175.830 176.094 0.012 0.000 1.021 287 V CA -0.735 61.575 62.300 0.017 0.000 0.838 287 V CB 0.857 32.683 31.823 0.005 0.000 0.999 287 V HN 0.599 nan 8.190 nan 0.000 0.447 288 L N 5.773 126.962 121.223 -0.058 0.000 2.287 288 L HA 0.484 4.824 4.340 0.000 0.000 0.280 288 L C 0.643 177.505 176.870 -0.013 0.000 1.055 288 L CA -0.222 54.571 54.840 -0.078 0.000 0.863 288 L CB 0.682 42.558 42.059 -0.304 0.000 1.245 288 L HN 0.713 nan 8.230 nan 0.000 0.432 289 K N 1.342 121.761 120.400 0.032 0.000 2.201 289 K HA 0.495 4.815 4.320 0.000 0.000 0.278 289 K C 0.812 177.454 176.600 0.070 0.000 1.027 289 K CA 0.247 56.559 56.287 0.041 0.000 0.909 289 K CB 0.387 32.907 32.500 0.034 0.000 1.062 289 K HN 0.768 nan 8.250 nan 0.000 0.465 290 N N 0.813 119.551 118.700 0.063 0.000 2.686 290 N HA -0.184 4.556 4.740 0.000 0.000 0.261 290 N C -0.049 175.522 175.510 0.101 0.000 1.001 290 N CA 1.231 54.320 53.050 0.064 0.000 0.764 290 N CB -2.252 36.258 38.487 0.037 0.000 0.898 290 N HN 1.292 nan 8.380 nan 0.000 0.544 291 Y N 0.181 120.472 120.300 -0.016 0.000 2.610 291 Y HA 0.308 4.858 4.550 0.000 0.000 0.332 291 Y C 1.312 177.212 175.900 -0.001 0.000 1.201 291 Y CA 0.581 58.673 58.100 -0.013 0.000 1.465 291 Y CB 0.674 39.106 38.460 -0.048 0.000 1.283 291 Y HN 0.546 nan 8.280 nan 0.000 0.563 292 D N 3.192 123.320 120.400 -0.452 0.000 2.091 292 D HA 0.014 4.654 4.640 0.000 0.000 0.199 292 D C 0.806 176.750 176.300 -0.593 0.000 0.980 292 D CA 1.303 55.054 54.000 -0.416 0.000 0.831 292 D CB -0.299 40.361 40.800 -0.233 0.000 0.987 292 D HN 0.774 nan 8.370 nan 0.000 0.460 293 G N -1.311 106.834 108.800 -1.091 0.000 2.441 293 G HA2 0.363 4.323 3.960 0.000 0.000 0.243 293 G HA3 0.363 4.323 3.960 0.000 0.000 0.243 293 G C 0.704 175.368 174.900 -0.393 0.000 1.281 293 G CA 0.386 45.103 45.100 -0.638 0.000 0.854 293 G HN 0.381 nan 8.290 nan 0.000 0.560 294 E N 0.655 120.771 120.200 -0.140 0.000 2.140 294 E HA 0.071 4.421 4.350 0.000 0.000 0.191 294 E C 1.521 178.149 176.600 0.047 0.000 0.973 294 E CA 0.783 57.163 56.400 -0.034 0.000 0.829 294 E CB -1.114 28.569 29.700 -0.029 0.000 0.781 294 E HN 1.066 nan 8.360 nan 0.000 0.466 295 N N 2.042 120.777 118.700 0.058 0.000 2.497 295 N HA 0.313 5.053 4.740 0.000 0.000 0.268 295 N C -1.460 174.155 175.510 0.174 0.000 1.171 295 N CA -0.620 52.487 53.050 0.095 0.000 0.948 295 N CB 0.343 38.873 38.487 0.072 0.000 1.069 295 N HN 0.144 nan 8.380 nan 0.000 0.460 296 P HA 0.043 nan 4.420 nan 0.000 0.221 296 P C 1.897 179.293 177.300 0.160 0.000 1.155 296 P CA 1.501 64.684 63.100 0.138 0.000 0.812 296 P CB 0.161 31.906 31.700 0.074 0.000 0.801 297 K N 0.548 121.024 120.400 0.127 0.000 2.026 297 K HA -0.181 4.139 4.320 0.000 0.000 0.208 297 K C 2.281 178.965 176.600 0.140 0.000 1.048 297 K CA 2.308 58.664 56.287 0.114 0.000 0.929 297 K CB -2.071 30.476 32.500 0.078 0.000 0.713 297 K HN 0.314 nan 8.250 nan 0.000 0.439 298 E N 0.146 120.440 120.200 0.156 0.000 2.130 298 E HA -0.179 4.171 4.350 0.000 0.000 0.196 298 E C 1.860 178.579 176.600 0.199 0.000 0.998 298 E CA 1.657 58.152 56.400 0.158 0.000 0.806 298 E CB -0.880 28.912 29.700 0.153 0.000 0.738 298 E HN 0.741 nan 8.360 nan 0.000 0.459 299 F N 2.053 122.074 119.950 0.118 0.000 2.051 299 F HA -0.151 4.376 4.527 0.000 0.000 0.296 299 F C 2.695 178.486 175.800 -0.015 0.000 1.122 299 F CA 2.879 60.904 58.000 0.041 0.000 1.201 299 F CB -0.460 38.471 39.000 -0.117 0.000 0.978 299 F HN 0.226 nan 8.300 nan 0.000 0.472 300 T N 0.033 114.606 114.554 0.032 0.000 2.867 300 T HA -0.044 4.306 4.350 0.000 0.000 0.268 300 T C 2.085 176.727 174.700 -0.097 0.000 1.057 300 T CA 1.037 63.083 62.100 -0.089 0.000 1.136 300 T CB -0.868 68.056 68.868 0.094 0.000 0.874 300 T HN 0.357 nan 8.240 nan 0.000 0.466 301 A N 1.748 124.582 122.820 0.024 0.000 1.903 301 A HA 0.075 4.395 4.320 0.000 0.000 0.213 301 A C 2.207 179.879 177.584 0.146 0.000 1.185 301 A CA 1.096 53.230 52.037 0.160 0.000 0.628 301 A CB -0.811 18.289 19.000 0.167 0.000 0.830 301 A HN 0.547 nan 8.150 nan 0.000 0.446 302 N N -0.696 118.027 118.700 0.039 0.000 2.244 302 N HA -0.128 4.612 4.740 0.000 0.000 0.183 302 N C 1.679 177.164 175.510 -0.041 0.000 1.016 302 N CA 1.139 54.222 53.050 0.054 0.000 0.866 302 N CB -0.074 38.424 38.487 0.017 0.000 0.980 302 N HN 0.412 nan 8.380 nan 0.000 0.430 303 L N 0.754 121.811 121.223 -0.277 0.000 2.162 303 L HA 0.072 4.412 4.340 0.000 0.000 0.205 303 L C 2.142 178.852 176.870 -0.267 0.000 1.086 303 L CA 1.313 55.934 54.840 -0.366 0.000 0.778 303 L CB -0.283 41.322 42.059 -0.756 0.000 0.928 303 L HN -0.053 nan 8.230 nan 0.000 0.446 304 R N -2.167 118.168 120.500 -0.274 0.000 2.119 304 R HA -0.074 4.266 4.340 0.000 0.000 0.222 304 R C 1.543 177.494 176.300 -0.582 0.000 1.088 304 R CA 1.590 57.447 56.100 -0.405 0.000 0.984 304 R CB -0.088 29.948 30.300 -0.440 0.000 0.884 304 R HN 0.476 nan 8.270 nan 0.000 0.447 305 Y N -1.909 118.306 120.300 -0.141 0.000 2.498 305 Y HA 0.242 4.792 4.550 0.000 0.000 0.259 305 Y C 0.424 176.025 175.900 -0.498 0.000 1.086 305 Y CA -0.133 57.802 58.100 -0.275 0.000 1.287 305 Y CB 0.642 38.943 38.460 -0.265 0.000 1.146 305 Y HN -0.022 nan 8.280 nan 0.000 0.523 306 H N -1.806 117.286 119.070 0.037 0.000 2.797 306 H HA 0.431 4.987 4.556 0.000 0.000 0.372 306 H C 0.699 175.999 175.328 -0.045 0.000 1.168 306 H CA 0.225 56.276 56.048 0.004 0.000 1.163 306 H CB 1.771 31.541 29.762 0.014 0.000 1.778 306 H HN 0.086 nan 8.280 nan 0.000 0.551 307 S N 1.314 117.064 115.700 0.083 0.000 2.603 307 S HA 0.130 4.600 4.470 0.000 0.000 0.229 307 S C 0.897 175.501 174.600 0.005 0.000 0.972 307 S CA 0.285 58.495 58.200 0.018 0.000 0.935 307 S CB -0.150 63.064 63.200 0.023 0.000 0.769 307 S HN 0.228 nan 8.310 nan 0.000 0.536 308 V N 1.725 121.652 119.914 0.023 0.000 2.481 308 V HA 0.552 4.672 4.120 0.000 0.000 0.286 308 V C -0.235 175.845 176.094 -0.023 0.000 1.042 308 V CA -0.705 61.600 62.300 0.008 0.000 0.928 308 V CB 1.440 33.272 31.823 0.016 0.000 0.986 308 V HN 0.383 nan 8.190 nan 0.000 0.462 309 I N 3.477 124.054 120.570 0.010 0.000 2.418 309 I HA 0.536 4.706 4.170 0.000 0.000 0.287 309 I C 0.300 176.492 176.117 0.125 0.000 1.008 309 I CA -0.579 60.766 61.300 0.075 0.000 1.104 309 I CB 1.719 39.773 38.000 0.090 0.000 1.264 309 I HN 0.739 nan 8.210 nan 0.000 0.438 310 K N 5.587 126.089 120.400 0.169 0.000 2.201 310 K HA 0.759 5.079 4.320 0.000 0.000 0.278 310 K C -0.971 175.708 176.600 0.131 0.000 1.027 310 K CA -0.388 55.962 56.287 0.106 0.000 0.909 310 K CB 1.670 34.194 32.500 0.040 0.000 1.062 310 K HN 0.409 nan 8.250 nan 0.000 0.465 311 V N 2.287 122.250 119.914 0.083 0.000 2.686 311 V HA 0.597 4.717 4.120 0.000 0.000 0.306 311 V C 0.185 176.294 176.094 0.024 0.000 1.065 311 V CA -0.257 62.091 62.300 0.080 0.000 0.894 311 V CB 1.919 33.812 31.823 0.116 0.000 1.004 311 V HN 1.180 nan 8.190 nan 0.000 0.424 312 S N 3.335 119.034 115.700 -0.002 0.000 2.753 312 S HA 0.991 5.461 4.470 0.000 0.000 0.302 312 S C 0.563 175.165 174.600 0.004 0.000 1.104 312 S CA 0.174 58.368 58.200 -0.009 0.000 0.968 312 S CB 1.542 64.721 63.200 -0.035 0.000 1.278 312 S HN 2.261 nan 8.310 nan 0.000 0.549 313 G N 0.793 109.592 108.800 -0.002 0.000 2.547 313 G HA2 -0.205 3.755 3.960 0.000 0.000 0.271 313 G HA3 -0.205 3.755 3.960 0.000 0.000 0.271 313 G C -0.403 174.503 174.900 0.010 0.000 1.209 313 G CA 0.445 45.548 45.100 0.004 0.000 0.959 313 G HN 0.796 nan 8.290 nan 0.000 0.563 314 D N 1.597 122.006 120.400 0.014 0.000 2.538 314 D HA 0.375 5.015 4.640 0.000 0.000 0.231 314 D C 1.380 177.694 176.300 0.023 0.000 1.229 314 D CA 0.804 54.813 54.000 0.016 0.000 0.828 314 D CB 0.246 41.053 40.800 0.012 0.000 1.035 314 D HN 0.641 nan 8.370 nan 0.000 0.495 315 G N 0.068 108.885 108.800 0.030 0.000 2.679 315 G HA2 0.550 4.510 3.960 0.000 0.000 0.202 315 G HA3 0.550 4.510 3.960 0.000 0.000 0.202 315 G C 0.465 175.393 174.900 0.047 0.000 1.566 315 G CA 0.343 45.466 45.100 0.039 0.000 1.074 315 G HN 0.329 nan 8.290 nan 0.000 0.564 316 G N -3.307 105.530 108.800 0.062 0.000 2.333 316 G HA2 0.457 4.417 3.960 0.000 0.000 0.288 316 G HA3 0.457 4.417 3.960 0.000 0.000 0.288 316 G C -2.005 172.944 174.900 0.083 0.000 1.286 316 G CA 0.037 45.179 45.100 0.070 0.000 0.865 316 G HN 1.187 nan 8.290 nan 0.000 0.506 317 V N 1.528 121.496 119.914 0.091 0.000 2.443 317 V HA 0.479 4.599 4.120 0.000 0.000 0.293 317 V C -1.056 175.098 176.094 0.100 0.000 1.021 317 V CA -0.889 61.480 62.300 0.116 0.000 0.848 317 V CB 1.502 33.426 31.823 0.169 0.000 0.998 317 V HN 0.646 nan 8.190 nan 0.000 0.424 318 D N 2.842 123.288 120.400 0.077 0.000 2.193 318 D HA 0.532 5.172 4.640 0.000 0.000 0.249 318 D C 0.157 176.473 176.300 0.026 0.000 1.034 318 D CA 0.004 54.029 54.000 0.042 0.000 0.902 318 D CB 2.528 43.339 40.800 0.018 0.000 1.182 318 D HN 0.665 nan 8.370 nan 0.000 0.436 319 T N -0.958 113.575 114.554 -0.035 0.000 2.895 319 T HA 0.633 4.983 4.350 0.000 0.000 0.283 319 T C -0.044 174.576 174.700 -0.133 0.000 1.014 319 T CA -0.890 61.119 62.100 -0.153 0.000 1.037 319 T CB 1.007 69.734 68.868 -0.234 0.000 1.006 319 T HN 0.177 nan 8.240 nan 0.000 0.468 320 L N 2.388 123.508 121.223 -0.171 0.000 2.316 320 L HA 0.556 4.896 4.340 0.000 0.000 0.280 320 L C 0.395 177.172 176.870 -0.155 0.000 1.006 320 L CA -0.789 53.978 54.840 -0.121 0.000 0.836 320 L CB 1.478 43.485 42.059 -0.086 0.000 1.221 320 L HN 0.596 nan 8.230 nan 0.000 0.418 321 R N 1.683 122.107 120.500 -0.126 0.000 2.604 321 R HA 0.732 5.072 4.340 0.000 0.000 0.287 321 R C -0.152 176.133 176.300 -0.024 0.000 0.970 321 R CA -0.499 55.515 56.100 -0.144 0.000 0.946 321 R CB 2.015 32.195 30.300 -0.200 0.000 1.127 321 R HN 0.709 nan 8.270 nan 0.000 0.473 322 A N 2.071 124.902 122.820 0.019 0.000 2.445 322 A HA 0.063 4.383 4.320 0.000 0.000 0.242 322 A C -0.195 177.471 177.584 0.138 0.000 1.075 322 A CA 0.001 52.084 52.037 0.078 0.000 0.777 322 A CB 0.330 19.383 19.000 0.088 0.000 1.013 322 A HN 0.792 nan 8.150 nan 0.000 0.493 323 E N 1.045 121.269 120.200 0.040 0.000 2.266 323 E HA 0.500 4.850 4.350 0.000 0.000 0.277 323 E C -1.078 175.469 176.600 -0.089 0.000 1.018 323 E CA -0.400 55.992 56.400 -0.013 0.000 0.840 323 E CB 0.630 30.316 29.700 -0.025 0.000 1.082 323 E HN 0.555 nan 8.360 nan 0.000 0.395 324 I N 5.831 126.276 120.570 -0.208 0.000 2.339 324 I HA 0.244 4.414 4.170 0.000 0.000 0.290 324 I C -1.789 174.192 176.117 -0.227 0.000 0.994 324 I CA -1.969 59.133 61.300 -0.331 0.000 1.191 324 I CB 1.580 39.164 38.000 -0.692 0.000 1.343 324 I HN 0.424 nan 8.210 nan 0.000 0.458 325 P HA 0.128 nan 4.420 nan 0.000 0.220 325 P C 1.031 178.292 177.300 -0.066 0.000 1.793 325 P CA -0.085 62.963 63.100 -0.086 0.000 0.917 325 P CB 0.403 32.073 31.700 -0.050 0.000 1.755 326 V N 0.204 120.066 119.914 -0.087 0.000 2.287 326 V HA -0.237 3.883 4.120 0.000 0.000 0.248 326 V C 2.181 178.270 176.094 -0.008 0.000 1.053 326 V CA 2.122 64.413 62.300 -0.014 0.000 1.027 326 V CB -0.697 31.133 31.823 0.012 0.000 0.646 326 V HN 0.222 nan 8.190 nan 0.000 0.447 327 D N 0.244 120.629 120.400 -0.026 0.000 2.077 327 D HA -0.120 4.520 4.640 0.000 0.000 0.193 327 D C 2.446 178.737 176.300 -0.015 0.000 0.989 327 D CA 1.967 55.957 54.000 -0.018 0.000 0.831 327 D CB -0.391 40.395 40.800 -0.024 0.000 0.979 327 D HN 0.448 nan 8.370 nan 0.000 0.449 328 S N 1.058 116.746 115.700 -0.020 0.000 2.370 328 S HA -0.192 4.278 4.470 0.000 0.000 0.226 328 S C 2.162 176.751 174.600 -0.018 0.000 1.033 328 S CA 1.382 59.572 58.200 -0.017 0.000 1.011 328 S CB -0.454 62.735 63.200 -0.019 0.000 0.852 328 S HN 0.385 nan 8.310 nan 0.000 0.457 329 A N 1.993 124.801 122.820 -0.021 0.000 1.883 329 A HA 0.077 4.397 4.320 0.000 0.000 0.217 329 A C 2.452 180.015 177.584 -0.035 0.000 1.186 329 A CA 1.859 53.879 52.037 -0.029 0.000 0.624 329 A CB -1.309 17.680 19.000 -0.019 0.000 0.822 329 A HN 0.580 nan 8.150 nan 0.000 0.444 330 A N -0.345 122.466 122.820 -0.016 0.000 1.933 330 A HA -0.189 4.131 4.320 0.000 0.000 0.218 330 A C 2.123 179.704 177.584 -0.005 0.000 1.175 330 A CA 2.176 54.209 52.037 -0.007 0.000 0.628 330 A CB -0.432 18.573 19.000 0.009 0.000 0.814 330 A HN 0.585 nan 8.150 nan 0.000 0.444 331 K N -0.526 119.871 120.400 -0.005 0.000 2.057 331 K HA -0.168 4.152 4.320 0.000 0.000 0.206 331 K C 2.010 178.609 176.600 -0.002 0.000 1.050 331 K CA 1.623 57.910 56.287 -0.000 0.000 0.935 331 K CB -0.105 32.394 32.500 -0.002 0.000 0.715 331 K HN 0.397 nan 8.250 nan 0.000 0.439 332 E N 0.752 120.945 120.200 -0.012 0.000 2.072 332 E HA -0.098 4.252 4.350 0.000 0.000 0.191 332 E C 1.861 178.452 176.600 -0.015 0.000 0.985 332 E CA 1.062 57.454 56.400 -0.013 0.000 0.801 332 E CB -0.165 29.522 29.700 -0.021 0.000 0.750 332 E HN 0.297 nan 8.360 nan 0.000 0.452 333 L N 0.523 121.716 121.223 -0.050 0.000 2.079 333 L HA -0.206 4.134 4.340 0.000 0.000 0.210 333 L C 2.541 179.441 176.870 0.050 0.000 1.081 333 L CA 1.640 56.426 54.840 -0.091 0.000 0.752 333 L CB -0.395 41.547 42.059 -0.196 0.000 0.896 333 L HN 0.334 nan 8.230 nan 0.000 0.433 334 E N 0.233 120.462 120.200 0.049 0.000 2.033 334 E HA -0.317 4.033 4.350 0.000 0.000 0.199 334 E C 2.340 178.981 176.600 0.069 0.000 1.011 334 E CA 1.711 58.156 56.400 0.075 0.000 0.815 334 E CB -0.056 29.671 29.700 0.046 0.000 0.755 334 E HN 0.254 nan 8.360 nan 0.000 0.451 335 R N 0.355 120.880 120.500 0.041 0.000 2.082 335 R HA -0.179 4.161 4.340 0.000 0.000 0.234 335 R C 2.508 178.827 176.300 0.031 0.000 1.136 335 R CA 1.908 58.025 56.100 0.028 0.000 0.935 335 R CB -0.502 29.807 30.300 0.015 0.000 0.842 335 R HN 0.266 nan 8.270 nan 0.000 0.430 336 I N 1.009 121.607 120.570 0.048 0.000 2.185 336 I HA -0.385 3.785 4.170 0.000 0.000 0.246 336 I C 2.872 178.990 176.117 0.002 0.000 1.088 336 I CA 1.603 62.936 61.300 0.055 0.000 1.347 336 I CB -0.410 37.674 38.000 0.140 0.000 1.041 336 I HN 0.450 nan 8.210 nan 0.000 0.415 337 Q N 0.371 120.213 119.800 0.070 0.000 2.084 337 Q HA -0.297 4.043 4.340 0.000 0.000 0.202 337 Q C 1.803 177.783 176.000 -0.033 0.000 0.978 337 Q CA 2.450 58.224 55.803 -0.048 0.000 0.844 337 Q CB -0.142 28.711 28.738 0.191 0.000 0.898 337 Q HN 0.581 nan 8.270 nan 0.000 0.426 338 D N -0.227 120.197 120.400 0.040 0.000 2.117 338 D HA -0.167 4.473 4.640 0.000 0.000 0.198 338 D C 1.500 177.798 176.300 -0.004 0.000 0.982 338 D CA 1.488 55.517 54.000 0.048 0.000 0.828 338 D CB 0.119 40.929 40.800 0.018 0.000 0.967 338 D HN 0.268 nan 8.370 nan 0.000 0.464 339 E N -0.541 119.633 120.200 -0.043 0.000 2.077 339 E HA -0.143 4.207 4.350 0.000 0.000 0.193 339 E C 2.010 178.525 176.600 -0.142 0.000 0.989 339 E CA 0.398 56.757 56.400 -0.068 0.000 0.800 339 E CB -0.117 29.557 29.700 -0.045 0.000 0.746 339 E HN 0.217 nan 8.360 nan 0.000 0.452 340 L N 0.363 121.445 121.223 -0.236 0.000 1.997 340 L HA -0.252 4.088 4.340 0.000 0.000 0.216 340 L C 1.997 178.518 176.870 -0.581 0.000 1.074 340 L CA 1.862 56.440 54.840 -0.438 0.000 0.763 340 L CB -0.914 40.703 42.059 -0.736 0.000 0.890 340 L HN 0.231 nan 8.230 nan 0.000 0.434 341 Y N -0.592 119.446 120.300 -0.437 0.000 2.274 341 Y HA -0.277 4.273 4.550 0.000 0.000 0.290 341 Y C 2.528 178.173 175.900 -0.425 0.000 1.145 341 Y CA 1.655 59.474 58.100 -0.468 0.000 1.203 341 Y CB -0.133 38.162 38.460 -0.275 0.000 0.984 341 Y HN 0.219 nan 8.280 nan 0.000 0.533 342 K N -0.514 119.798 120.400 -0.148 0.000 1.995 342 K HA -0.101 4.219 4.320 0.000 0.000 0.207 342 K C 2.246 178.740 176.600 -0.177 0.000 1.041 342 K CA 1.383 57.587 56.287 -0.139 0.000 0.942 342 K CB -0.336 32.111 32.500 -0.088 0.000 0.731 342 K HN -0.011 nan 8.250 nan 0.000 0.439 343 S N 0.769 116.376 115.700 -0.155 0.000 2.423 343 S HA -0.199 4.271 4.470 0.000 0.000 0.238 343 S C 1.756 176.311 174.600 -0.074 0.000 1.028 343 S CA 1.437 59.592 58.200 -0.075 0.000 1.000 343 S CB -0.196 63.003 63.200 -0.001 0.000 0.797 343 S HN 0.441 nan 8.310 nan 0.000 0.487 344 A N -0.236 122.366 122.820 -0.363 0.000 2.308 344 A HA 0.313 4.633 4.320 0.000 0.000 0.217 344 A C 0.644 177.993 177.584 -0.391 0.000 1.216 344 A CA -0.083 51.649 52.037 -0.509 0.000 0.864 344 A CB -0.108 17.945 19.000 -1.579 0.000 0.902 344 A HN 0.354 nan 8.150 nan 0.000 0.499 345 Q N -1.370 118.244 119.800 -0.310 0.000 2.453 345 Q HA -0.192 4.148 4.340 0.000 0.000 0.330 345 Q C 0.092 175.933 176.000 -0.265 0.000 1.417 345 Q CA 0.410 56.075 55.803 -0.231 0.000 0.902 345 Q CB -1.751 26.893 28.738 -0.158 0.000 1.154 345 Q HN 0.916 nan 8.270 nan 0.000 0.395 346 A N -0.604 122.019 122.820 -0.328 0.000 2.309 346 A HA 0.858 5.178 4.320 0.000 0.000 0.317 346 A C -0.400 177.084 177.584 -0.168 0.000 1.134 346 A CA -0.522 51.361 52.037 -0.256 0.000 0.866 346 A CB 1.556 20.313 19.000 -0.404 0.000 1.329 346 A HN 0.161 nan 8.150 nan 0.000 0.477 347 V N 1.507 121.313 119.914 -0.180 0.000 2.435 347 V HA 0.353 4.473 4.120 0.000 0.000 0.290 347 V C -0.900 175.083 176.094 -0.186 0.000 1.030 347 V CA -0.365 61.739 62.300 -0.327 0.000 0.881 347 V CB 1.556 32.965 31.823 -0.691 0.000 0.983 347 V HN 0.877 nan 8.190 nan 0.000 0.445 348 D N 3.916 124.080 120.400 -0.393 0.000 2.460 348 D HA 0.224 4.864 4.640 0.000 0.000 0.232 348 D C 0.461 176.578 176.300 -0.306 0.000 1.079 348 D CA -0.446 53.225 54.000 -0.548 0.000 0.864 348 D CB 0.695 40.747 40.800 -1.247 0.000 1.048 348 D HN 0.701 nan 8.370 nan 0.000 0.523 349 N N 1.980 120.586 118.700 -0.158 0.000 2.376 349 N HA 0.042 4.782 4.740 0.000 0.000 0.249 349 N C -0.137 175.342 175.510 -0.053 0.000 1.140 349 N CA -0.596 52.399 53.050 -0.093 0.000 0.870 349 N CB 0.397 38.859 38.487 -0.041 0.000 1.124 349 N HN 0.033 nan 8.380 nan 0.000 0.505 350 S N 2.541 118.199 115.700 -0.069 0.000 2.559 350 S HA 0.081 4.551 4.470 0.000 0.000 0.282 350 S C -1.821 172.758 174.600 -0.036 0.000 1.336 350 S CA -0.481 57.698 58.200 -0.035 0.000 1.037 350 S CB 0.199 63.377 63.200 -0.037 0.000 0.853 350 S HN 0.362 nan 8.310 nan 0.000 0.523 351 P HA 0.335 nan 4.420 nan 0.000 0.282 351 P C -0.738 176.552 177.300 -0.017 0.000 1.249 351 P CA -0.521 62.572 63.100 -0.012 0.000 0.806 351 P CB 0.493 32.192 31.700 -0.002 0.000 0.984 352 E N 1.151 121.341 120.200 -0.016 0.000 2.070 352 E HA 0.100 4.450 4.350 0.000 0.000 0.282 352 E C 0.632 177.225 176.600 -0.011 0.000 1.104 352 E CA 0.082 56.471 56.400 -0.019 0.000 0.876 352 E CB -0.223 29.466 29.700 -0.019 0.000 1.055 352 E HN 0.345 nan 8.360 nan 0.000 0.401 353 T N 3.842 118.390 114.554 -0.011 0.000 2.680 353 T HA -0.185 4.165 4.350 0.000 0.000 0.268 353 T C 1.170 175.866 174.700 -0.006 0.000 1.033 353 T CA 1.023 63.119 62.100 -0.007 0.000 1.152 353 T CB -0.228 68.636 68.868 -0.006 0.000 0.859 353 T HN 0.395 nan 8.240 nan 0.000 0.452 354 I N 1.815 122.380 120.570 -0.009 0.000 2.575 354 I HA 0.329 4.499 4.170 0.000 0.000 0.285 354 I C 1.374 177.487 176.117 -0.006 0.000 1.085 354 I CA -0.594 60.702 61.300 -0.008 0.000 1.403 354 I CB 0.257 38.251 38.000 -0.010 0.000 1.409 354 I HN 0.200 nan 8.210 nan 0.000 0.557 355 G N 3.655 112.452 108.800 -0.004 0.000 3.581 355 G HA2 0.372 4.332 3.960 0.000 0.000 0.255 355 G HA3 0.372 4.332 3.960 0.000 0.000 0.255 355 G C 0.799 175.698 174.900 -0.001 0.000 1.121 355 G CA 0.085 45.184 45.100 -0.001 0.000 1.739 355 G HN 0.935 nan 8.290 nan 0.000 0.646 356 G N 0.014 108.813 108.800 -0.003 0.000 2.759 356 G HA2 0.211 4.171 3.960 0.000 0.000 0.197 356 G HA3 0.211 4.171 3.960 0.000 0.000 0.197 356 G C 1.611 176.512 174.900 0.000 0.000 1.067 356 G CA 0.763 45.862 45.100 -0.002 0.000 0.742 356 G HN 0.502 nan 8.290 nan 0.000 0.651 357 G N 1.330 110.130 108.800 -0.001 0.000 2.790 357 G HA2 -0.047 3.913 3.960 0.000 0.000 0.220 357 G HA3 -0.047 3.913 3.960 0.000 0.000 0.220 357 G C 1.671 176.576 174.900 0.009 0.000 1.095 357 G CA 1.686 46.787 45.100 0.002 0.000 0.713 357 G HN 0.716 nan 8.290 nan 0.000 0.603 358 A N 0.036 122.860 122.820 0.007 0.000 1.935 358 A HA 0.245 4.565 4.320 0.000 0.000 0.214 358 A C 1.859 179.447 177.584 0.007 0.000 1.178 358 A CA 1.459 53.501 52.037 0.009 0.000 0.640 358 A CB -0.617 18.388 19.000 0.008 0.000 0.825 358 A HN 0.511 nan 8.150 nan 0.000 0.447 359 T N -2.692 111.865 114.554 0.005 0.000 2.856 359 T HA 0.401 4.751 4.350 0.000 0.000 0.306 359 T C 1.512 176.212 174.700 0.001 0.000 1.062 359 T CA -0.094 62.007 62.100 0.003 0.000 1.083 359 T CB 1.049 69.918 68.868 0.002 0.000 0.984 359 T HN 0.410 nan 8.240 nan 0.000 0.542 360 G N 2.042 110.840 108.800 -0.003 0.000 2.599 360 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 360 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 360 G C -0.846 174.053 174.900 -0.001 0.000 1.193 360 G CA 0.946 46.042 45.100 -0.007 0.000 0.778 360 G HN 0.680 nan 8.290 nan 0.000 0.589 361 P HA 0.076 nan 4.420 nan 0.000 0.221 361 P C 1.992 179.298 177.300 0.009 0.000 1.150 361 P CA 1.671 64.773 63.100 0.004 0.000 0.800 361 P CB -0.128 31.572 31.700 0.001 0.000 0.787 362 A N -0.729 122.096 122.820 0.009 0.000 1.969 362 A HA -0.088 4.232 4.320 0.000 0.000 0.218 362 A C 2.131 179.731 177.584 0.026 0.000 1.169 362 A CA 1.173 53.217 52.037 0.011 0.000 0.635 362 A CB -1.438 17.566 19.000 0.006 0.000 0.810 362 A HN 0.132 nan 8.150 nan 0.000 0.445 363 L N -1.443 119.801 121.223 0.036 0.000 2.162 363 L HA -0.059 4.281 4.340 0.000 0.000 0.205 363 L C 2.510 179.442 176.870 0.103 0.000 1.086 363 L CA 1.269 56.153 54.840 0.073 0.000 0.778 363 L CB -0.368 41.715 42.059 0.040 0.000 0.928 363 L HN 0.481 nan 8.230 nan 0.000 0.446 364 E N 0.691 120.922 120.200 0.052 0.000 2.058 364 E HA -0.241 4.109 4.350 0.000 0.000 0.194 364 E C 2.141 178.786 176.600 0.074 0.000 0.997 364 E CA 1.321 57.754 56.400 0.055 0.000 0.801 364 E CB 0.179 29.892 29.700 0.022 0.000 0.746 364 E HN 0.259 nan 8.360 nan 0.000 0.450 365 K N 0.100 120.526 120.400 0.044 0.000 2.103 365 K HA -0.202 4.118 4.320 0.000 0.000 0.207 365 K C 2.260 178.870 176.600 0.017 0.000 1.048 365 K CA 1.135 57.435 56.287 0.021 0.000 0.930 365 K CB -0.275 32.227 32.500 0.002 0.000 0.716 365 K HN 0.169 nan 8.250 nan 0.000 0.444 366 L N -0.002 121.246 121.223 0.041 0.000 2.046 366 L HA -0.190 4.150 4.340 0.000 0.000 0.208 366 L C 1.710 178.531 176.870 -0.081 0.000 1.077 366 L CA 1.744 56.576 54.840 -0.014 0.000 0.747 366 L CB -0.280 41.801 42.059 0.036 0.000 0.896 366 L HN 0.126 nan 8.230 nan 0.000 0.432 367 Y N -0.999 119.264 120.300 -0.062 0.000 2.466 367 Y HA 0.259 4.809 4.550 0.000 0.000 0.272 367 Y C 2.191 178.053 175.900 -0.064 0.000 1.169 367 Y CA 0.255 58.308 58.100 -0.079 0.000 1.285 367 Y CB -0.608 37.830 38.460 -0.038 0.000 1.078 367 Y HN 0.256 nan 8.280 nan 0.000 0.523 368 A N 0.593 123.455 122.820 0.070 0.000 1.881 368 A HA -0.251 4.069 4.320 0.000 0.000 0.219 368 A C 2.221 179.801 177.584 -0.007 0.000 1.215 368 A CA 2.047 54.102 52.037 0.030 0.000 0.648 368 A CB -1.011 17.991 19.000 0.003 0.000 0.832 368 A HN 0.474 nan 8.150 nan 0.000 0.455 369 L N -1.564 119.626 121.223 -0.054 0.000 2.017 369 L HA -0.174 4.166 4.340 0.000 0.000 0.208 369 L C 2.656 179.476 176.870 -0.084 0.000 1.073 369 L CA 1.528 56.320 54.840 -0.080 0.000 0.745 369 L CB -0.529 41.460 42.059 -0.116 0.000 0.894 369 L HN 0.510 nan 8.230 nan 0.000 0.432 370 L N -0.197 120.956 121.223 -0.118 0.000 2.046 370 L HA -0.230 4.110 4.340 0.000 0.000 0.208 370 L C 2.141 179.009 176.870 -0.003 0.000 1.077 370 L CA 1.806 56.563 54.840 -0.138 0.000 0.747 370 L CB -0.656 41.203 42.059 -0.332 0.000 0.896 370 L HN 0.196 nan 8.230 nan 0.000 0.432 371 D N -0.614 119.837 120.400 0.085 0.000 2.158 371 D HA -0.221 4.419 4.640 0.000 0.000 0.197 371 D C 2.189 178.544 176.300 0.092 0.000 0.995 371 D CA 1.438 55.549 54.000 0.184 0.000 0.846 371 D CB -0.026 40.873 40.800 0.164 0.000 0.941 371 D HN 0.305 nan 8.370 nan 0.000 0.456 372 L N 1.513 122.755 121.223 0.031 0.000 1.955 372 L HA -0.190 4.150 4.340 0.000 0.000 0.213 372 L C 2.320 179.184 176.870 -0.010 0.000 1.072 372 L CA 1.850 56.687 54.840 -0.005 0.000 0.755 372 L CB -0.448 41.590 42.059 -0.035 0.000 0.888 372 L HN -0.135 nan 8.230 nan 0.000 0.432 373 K N -0.829 119.559 120.400 -0.019 0.000 2.103 373 K HA -0.202 4.118 4.320 0.000 0.000 0.207 373 K C 1.861 178.473 176.600 0.020 0.000 1.048 373 K CA 1.402 57.676 56.287 -0.022 0.000 0.930 373 K CB -0.175 32.304 32.500 -0.035 0.000 0.716 373 K HN 0.467 nan 8.250 nan 0.000 0.444 374 A N 1.325 124.193 122.820 0.079 0.000 1.930 374 A HA -0.159 4.162 4.320 0.000 0.000 0.217 374 A C 1.726 179.319 177.584 0.015 0.000 1.175 374 A CA 1.605 53.711 52.037 0.116 0.000 0.627 374 A CB -0.503 18.674 19.000 0.295 0.000 0.815 374 A HN 0.382 nan 8.150 nan 0.000 0.443 375 N N -0.507 118.195 118.700 0.004 0.000 2.084 375 N HA -0.110 4.630 4.740 0.000 0.000 0.190 375 N C 1.691 177.164 175.510 -0.061 0.000 1.030 375 N CA 1.650 54.675 53.050 -0.042 0.000 0.849 375 N CB -0.440 38.032 38.487 -0.025 0.000 1.012 375 N HN 0.519 nan 8.380 nan 0.000 0.423 376 M N 0.538 120.111 119.600 -0.045 0.000 2.115 376 M HA -0.212 4.268 4.480 0.000 0.000 0.258 376 M C 2.082 178.351 176.300 -0.052 0.000 1.071 376 M CA 2.045 57.316 55.300 -0.047 0.000 1.100 376 M CB -0.327 32.245 32.600 -0.046 0.000 1.292 376 M HN 0.239 nan 8.290 nan 0.000 0.415 377 A N -0.476 122.319 122.820 -0.041 0.000 1.958 377 A HA -0.293 4.027 4.320 0.000 0.000 0.221 377 A C 1.900 179.431 177.584 -0.089 0.000 1.178 377 A CA 2.321 54.336 52.037 -0.037 0.000 0.642 377 A CB -1.045 17.952 19.000 -0.005 0.000 0.816 377 A HN 0.673 nan 8.150 nan 0.000 0.453 378 E N -0.477 119.623 120.200 -0.166 0.000 2.023 378 E HA -0.237 4.113 4.350 0.000 0.000 0.196 378 E C 2.311 178.759 176.600 -0.253 0.000 1.003 378 E CA 1.277 57.458 56.400 -0.365 0.000 0.809 378 E CB -0.154 29.250 29.700 -0.492 0.000 0.755 378 E HN 0.595 nan 8.360 nan 0.000 0.449 379 R N 0.152 120.561 120.500 -0.151 0.000 2.113 379 R HA -0.195 4.145 4.340 0.000 0.000 0.244 379 R C 2.397 178.673 176.300 -0.040 0.000 1.142 379 R CA 1.895 57.947 56.100 -0.080 0.000 0.953 379 R CB -0.200 30.068 30.300 -0.054 0.000 0.860 379 R HN -0.022 nan 8.270 nan 0.000 0.438 380 K N 0.390 120.770 120.400 -0.034 0.000 2.097 380 K HA -0.028 4.292 4.320 0.000 0.000 0.205 380 K C 1.866 178.493 176.600 0.044 0.000 1.050 380 K CA 1.051 57.336 56.287 -0.004 0.000 0.938 380 K CB -0.137 32.360 32.500 -0.005 0.000 0.718 380 K HN 0.167 nan 8.250 nan 0.000 0.442 381 I N 0.086 120.689 120.570 0.054 0.000 2.163 381 I HA -0.271 3.899 4.170 0.000 0.000 0.240 381 I C 2.168 178.436 176.117 0.253 0.000 1.081 381 I CA 1.102 62.511 61.300 0.181 0.000 1.353 381 I CB -0.125 37.945 38.000 0.117 0.000 1.054 381 I HN 0.110 nan 8.210 nan 0.000 0.407 382 R N 0.708 121.306 120.500 0.163 0.000 2.096 382 R HA -0.232 4.108 4.340 0.000 0.000 0.240 382 R C 2.415 178.829 176.300 0.190 0.000 1.139 382 R CA 1.720 57.962 56.100 0.236 0.000 0.952 382 R CB -0.647 29.733 30.300 0.133 0.000 0.854 382 R HN 0.406 nan 8.270 nan 0.000 0.436 383 A N 0.668 123.542 122.820 0.091 0.000 1.892 383 A HA -0.154 4.166 4.320 0.000 0.000 0.218 383 A C 2.422 179.990 177.584 -0.026 0.000 1.188 383 A CA 2.016 54.075 52.037 0.035 0.000 0.631 383 A CB -1.301 17.695 19.000 -0.007 0.000 0.822 383 A HN 0.512 nan 8.150 nan 0.000 0.447 384 G N -0.807 107.911 108.800 -0.136 0.000 2.418 384 G HA2 -0.087 3.873 3.960 0.000 0.000 0.217 384 G HA3 -0.087 3.873 3.960 0.000 0.000 0.217 384 G C 1.474 176.190 174.900 -0.307 0.000 1.158 384 G CA 1.142 45.906 45.100 -0.560 0.000 0.771 384 G HN 0.380 nan 8.290 nan 0.000 0.545 385 L N 0.335 121.643 121.223 0.142 0.000 2.056 385 L HA 0.129 4.469 4.340 0.000 0.000 0.207 385 L C 2.991 180.142 176.870 0.468 0.000 1.078 385 L CA 1.251 56.325 54.840 0.391 0.000 0.749 385 L CB -0.387 42.011 42.059 0.565 0.000 0.901 385 L HN 0.116 nan 8.230 nan 0.000 0.433 386 R N -1.065 119.679 120.500 0.408 0.000 2.083 386 R HA -0.215 4.125 4.340 0.000 0.000 0.237 386 R C 2.188 178.738 176.300 0.416 0.000 1.137 386 R CA 1.803 58.164 56.100 0.434 0.000 0.951 386 R CB -0.813 29.662 30.300 0.292 0.000 0.851 386 R HN 0.268 nan 8.270 nan 0.000 0.434 387 L N 0.373 121.755 121.223 0.264 0.000 2.131 387 L HA -0.152 4.188 4.340 0.000 0.000 0.210 387 L C 2.076 179.161 176.870 0.358 0.000 1.092 387 L CA 1.435 56.427 54.840 0.254 0.000 0.759 387 L CB -0.385 41.700 42.059 0.044 0.000 0.903 387 L HN 0.076 nan 8.230 nan 0.000 0.435 388 F N -0.844 119.165 119.950 0.098 0.000 2.171 388 F HA -0.211 4.316 4.527 0.000 0.000 0.300 388 F C 1.663 177.530 175.800 0.111 0.000 1.090 388 F CA 1.427 59.458 58.000 0.051 0.000 1.293 388 F CB -0.254 38.766 39.000 0.033 0.000 1.013 388 F HN 0.060 nan 8.300 nan 0.000 0.486 389 F N -0.631 119.527 119.950 0.347 0.000 2.615 389 F HA -0.053 4.474 4.527 0.000 0.000 0.297 389 F C 2.187 178.132 175.800 0.243 0.000 1.124 389 F CA 0.369 58.492 58.000 0.203 0.000 1.451 389 F CB -1.018 38.125 39.000 0.239 0.000 1.103 389 F HN 0.258 nan 8.300 nan 0.000 0.569 390 W N -0.015 121.475 121.300 0.315 0.000 2.381 390 W HA -0.244 4.416 4.660 0.000 0.000 0.301 390 W C 1.430 178.064 176.519 0.193 0.000 1.205 390 W CA 1.561 59.051 57.345 0.242 0.000 1.285 390 W CB -0.888 28.723 29.460 0.251 0.000 1.133 390 W HN 0.046 nan 8.180 nan 0.000 0.521 391 F N 0.067 120.121 119.950 0.175 0.000 2.146 391 F HA -0.146 4.381 4.527 0.000 0.000 0.298 391 F C 2.361 178.091 175.800 -0.117 0.000 1.096 391 F CA 1.628 59.640 58.000 0.019 0.000 1.275 391 F CB -1.637 37.316 39.000 -0.078 0.000 1.008 391 F HN -0.203 nan 8.300 nan 0.000 0.480 392 F N 0.684 120.448 119.950 -0.310 0.000 2.161 392 F HA -0.155 4.372 4.527 0.000 0.000 0.300 392 F C 2.280 177.914 175.800 -0.276 0.000 1.089 392 F CA 1.117 58.729 58.000 -0.647 0.000 1.282 392 F CB -0.750 37.893 39.000 -0.595 0.000 1.010 392 F HN -0.076 nan 8.300 nan 0.000 0.485 393 A N -0.130 122.574 122.820 -0.194 0.000 1.930 393 A HA -0.127 4.193 4.320 0.000 0.000 0.217 393 A C 2.180 179.564 177.584 -0.334 0.000 1.175 393 A CA 1.499 53.386 52.037 -0.250 0.000 0.627 393 A CB -0.626 18.261 19.000 -0.188 0.000 0.815 393 A HN 0.367 nan 8.150 nan 0.000 0.443 394 E N -0.888 119.102 120.200 -0.350 0.000 2.058 394 E HA -0.225 4.125 4.350 0.000 0.000 0.194 394 E C 1.811 178.320 176.600 -0.152 0.000 0.997 394 E CA 1.631 57.879 56.400 -0.254 0.000 0.801 394 E CB -0.657 28.990 29.700 -0.089 0.000 0.746 394 E HN 0.819 nan 8.360 nan 0.000 0.450 395 Y N 1.391 121.578 120.300 -0.189 0.000 2.165 395 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 395 Y C 2.269 177.962 175.900 -0.345 0.000 1.155 395 Y CA 1.562 59.537 58.100 -0.208 0.000 1.164 395 Y CB -0.298 38.021 38.460 -0.234 0.000 0.978 395 Y HN -0.048 nan 8.280 nan 0.000 0.513 396 L N -0.089 120.838 121.223 -0.495 0.000 2.093 396 L HA -0.200 4.140 4.340 0.000 0.000 0.208 396 L C 2.784 179.385 176.870 -0.448 0.000 1.085 396 L CA 1.519 56.029 54.840 -0.550 0.000 0.755 396 L CB -0.565 41.222 42.059 -0.454 0.000 0.904 396 L HN 0.196 nan 8.230 nan 0.000 0.435 397 R N 0.448 120.718 120.500 -0.384 0.000 2.083 397 R HA -0.164 4.176 4.340 0.000 0.000 0.237 397 R C 1.932 178.037 176.300 -0.324 0.000 1.137 397 R CA 1.895 57.786 56.100 -0.348 0.000 0.951 397 R CB -0.054 30.058 30.300 -0.312 0.000 0.851 397 R HN 0.443 nan 8.270 nan 0.000 0.434 398 N N -0.819 117.677 118.700 -0.340 0.000 2.376 398 N HA -0.092 4.648 4.740 0.000 0.000 0.177 398 N C 1.433 176.734 175.510 -0.347 0.000 1.024 398 N CA 1.115 53.980 53.050 -0.308 0.000 0.893 398 N CB -0.234 38.081 38.487 -0.285 0.000 0.980 398 N HN 0.159 nan 8.380 nan 0.000 0.439 399 T N -0.476 113.779 114.554 -0.498 0.000 3.113 399 T HA 0.174 4.524 4.350 0.000 0.000 0.256 399 T C 0.995 175.492 174.700 -0.337 0.000 1.131 399 T CA 0.785 62.583 62.100 -0.504 0.000 1.074 399 T CB -0.418 67.913 68.868 -0.896 0.000 0.944 399 T HN 0.464 nan 8.240 nan 0.000 0.516 400 G N 1.656 110.271 108.800 -0.310 0.000 2.160 400 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 400 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 400 G C 0.454 175.232 174.900 -0.203 0.000 1.022 400 G CA 0.398 45.361 45.100 -0.227 0.000 0.741 400 G HN 0.551 nan 8.290 nan 0.000 0.508 401 K N -0.010 120.231 120.400 -0.264 0.000 2.440 401 K HA 0.499 4.819 4.320 0.000 0.000 0.206 401 K C 1.054 177.552 176.600 -0.169 0.000 1.025 401 K CA 0.341 56.508 56.287 -0.199 0.000 1.135 401 K CB 0.729 33.008 32.500 -0.368 0.000 0.856 401 K HN 1.484 nan 8.250 nan 0.000 0.502 402 G N 1.783 110.393 108.800 -0.317 0.000 2.539 402 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 402 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 402 G C -1.991 172.341 174.900 -0.947 0.000 1.258 402 G CA -1.066 43.669 45.100 -0.608 0.000 0.846 402 G HN 0.182 nan 8.290 nan 0.000 0.647 403 D N -0.140 119.661 120.400 -1.000 0.000 2.303 403 D HA 0.747 5.387 4.640 0.000 0.000 0.236 403 D C -0.218 175.544 176.300 -0.895 0.000 1.068 403 D CA -0.291 53.248 54.000 -0.769 0.000 0.830 403 D CB 0.533 41.078 40.800 -0.425 0.000 1.109 403 D HN 0.370 nan 8.370 nan 0.000 0.496 404 F N 1.782 121.634 119.950 -0.163 0.000 2.611 404 F HA 0.427 4.954 4.527 0.000 0.000 0.324 404 F C 0.604 176.343 175.800 -0.102 0.000 1.061 404 F CA -1.205 56.727 58.000 -0.113 0.000 0.954 404 F CB 1.505 40.442 39.000 -0.105 0.000 1.301 404 F HN 0.195 nan 8.300 nan 0.000 0.482 405 N N 1.906 120.708 118.700 0.168 0.000 2.776 405 N HA 0.325 5.065 4.740 0.000 0.000 0.245 405 N C -2.335 173.259 175.510 0.140 0.000 1.121 405 N CA -2.113 51.008 53.050 0.119 0.000 0.852 405 N CB 1.252 39.799 38.487 0.100 0.000 1.142 405 N HN 0.145 nan 8.380 nan 0.000 0.514 406 P HA -0.099 nan 4.420 nan 0.000 0.214 406 P C 0.750 178.145 177.300 0.158 0.000 1.163 406 P CA 1.054 64.237 63.100 0.137 0.000 0.889 406 P CB 0.441 32.274 31.700 0.222 0.000 0.790 407 D N -1.026 119.505 120.400 0.219 0.000 2.315 407 D HA -0.158 4.482 4.640 0.000 0.000 0.211 407 D C 1.431 177.817 176.300 0.144 0.000 0.977 407 D CA 1.238 55.360 54.000 0.202 0.000 0.894 407 D CB -0.037 40.902 40.800 0.232 0.000 0.910 407 D HN 0.319 nan 8.370 nan 0.000 0.490 408 K N -1.286 119.189 120.400 0.124 0.000 2.511 408 K HA 0.126 4.446 4.320 0.000 0.000 0.206 408 K C 1.994 178.641 176.600 0.078 0.000 1.333 408 K CA 0.603 56.947 56.287 0.095 0.000 0.957 408 K CB 0.654 33.208 32.500 0.090 0.000 1.172 408 K HN 0.005 nan 8.250 nan 0.000 0.547 409 E N 1.056 121.302 120.200 0.077 0.000 2.099 409 E HA 0.075 4.425 4.350 0.000 0.000 0.191 409 E C 0.546 177.166 176.600 0.034 0.000 0.962 409 E CA 0.319 56.753 56.400 0.056 0.000 0.826 409 E CB -0.057 29.680 29.700 0.063 0.000 0.788 409 E HN 0.076 nan 8.360 nan 0.000 0.461 410 L N 2.292 123.529 121.223 0.024 0.000 2.349 410 L HA 0.501 4.841 4.340 0.000 0.000 0.275 410 L C 0.221 177.123 176.870 0.054 0.000 1.115 410 L CA 0.333 55.171 54.840 -0.003 0.000 0.820 410 L CB 1.758 43.756 42.059 -0.101 0.000 1.135 410 L HN 0.263 nan 8.230 nan 0.000 0.445 411 T N 3.094 117.691 114.554 0.070 0.000 2.863 411 T HA 0.680 5.030 4.350 0.000 0.000 0.285 411 T C -0.286 174.490 174.700 0.128 0.000 1.009 411 T CA -0.851 61.308 62.100 0.098 0.000 0.989 411 T CB 1.038 69.948 68.868 0.069 0.000 1.004 411 T HN 0.565 nan 8.240 nan 0.000 0.455 412 M N 2.212 121.901 119.600 0.148 0.000 2.537 412 M HA 0.518 4.998 4.480 0.000 0.000 0.324 412 M C -0.589 175.735 176.300 0.039 0.000 1.187 412 M CA -0.681 54.671 55.300 0.087 0.000 0.993 412 M CB 2.494 35.243 32.600 0.249 0.000 1.666 412 M HN 0.680 nan 8.290 nan 0.000 0.461 413 T N 2.059 116.526 114.554 -0.144 0.000 2.890 413 T HA 0.565 4.915 4.350 0.000 0.000 0.295 413 T C -1.018 173.589 174.700 -0.155 0.000 0.993 413 T CA -0.463 61.600 62.100 -0.063 0.000 0.979 413 T CB 0.489 69.296 68.868 -0.103 0.000 0.967 413 T HN 0.233 nan 8.240 nan 0.000 0.441 414 F N 1.777 121.668 119.950 -0.099 0.000 2.379 414 F HA 0.571 5.098 4.527 0.000 0.000 0.332 414 F C 1.196 176.930 175.800 -0.111 0.000 1.096 414 F CA -0.494 57.447 58.000 -0.098 0.000 1.105 414 F CB 1.447 40.402 39.000 -0.075 0.000 1.189 414 F HN 0.327 nan 8.300 nan 0.000 0.515 415 T N 3.265 117.833 114.554 0.023 0.000 2.856 415 T HA 0.566 4.916 4.350 0.000 0.000 0.283 415 T C -0.440 174.199 174.700 -0.101 0.000 1.008 415 T CA -0.828 61.244 62.100 -0.047 0.000 0.997 415 T CB 1.234 70.059 68.868 -0.072 0.000 0.992 415 T HN 0.402 nan 8.240 nan 0.000 0.454 416 R N 1.485 121.883 120.500 -0.171 0.000 2.534 416 R HA 0.460 4.800 4.340 0.000 0.000 0.301 416 R C -0.193 175.969 176.300 -0.230 0.000 0.961 416 R CA -0.765 55.128 56.100 -0.346 0.000 0.871 416 R CB 1.395 31.348 30.300 -0.579 0.000 1.170 416 R HN 0.691 nan 8.270 nan 0.000 0.446 417 T N 0.618 115.075 114.554 -0.162 0.000 2.987 417 T HA 0.273 4.623 4.350 0.000 0.000 0.288 417 T C 0.222 174.977 174.700 0.093 0.000 0.981 417 T CA -0.582 61.521 62.100 0.004 0.000 1.031 417 T CB 0.236 69.155 68.868 0.085 0.000 0.976 417 T HN 0.362 nan 8.240 nan 0.000 0.612 418 R N 2.895 123.363 120.500 -0.054 0.000 2.562 418 R HA 0.581 4.921 4.340 0.000 0.000 0.298 418 R C -0.324 175.826 176.300 -0.250 0.000 0.961 418 R CA -0.971 54.992 56.100 -0.228 0.000 0.881 418 R CB 1.069 31.216 30.300 -0.255 0.000 1.159 418 R HN 0.633 nan 8.270 nan 0.000 0.450 419 I N 3.887 124.244 120.570 -0.355 0.000 2.556 419 I HA 0.038 4.208 4.170 0.000 0.000 0.284 419 I C 0.400 176.433 176.117 -0.139 0.000 1.114 419 I CA 0.628 61.850 61.300 -0.130 0.000 1.418 419 I CB 0.956 38.979 38.000 0.038 0.000 1.394 419 I HN 0.488 nan 8.210 nan 0.000 0.552 420 Q N 4.371 124.114 119.800 -0.096 0.000 2.496 420 Q HA 0.338 4.678 4.340 0.000 0.000 0.286 420 Q C -0.577 175.384 176.000 -0.065 0.000 1.103 420 Q CA -0.991 54.757 55.803 -0.091 0.000 0.813 420 Q CB 2.110 30.779 28.738 -0.116 0.000 1.444 420 Q HN 0.444 nan 8.270 nan 0.000 0.443 421 N N 1.352 120.019 118.700 -0.056 0.000 2.801 421 N HA 0.059 4.799 4.740 0.000 0.000 0.235 421 N C -0.750 174.726 175.510 -0.057 0.000 1.069 421 N CA 0.103 53.130 53.050 -0.039 0.000 0.946 421 N CB 0.632 39.107 38.487 -0.020 0.000 1.212 421 N HN 0.490 nan 8.380 nan 0.000 0.509 422 D N 0.331 120.676 120.400 -0.091 0.000 2.178 422 D HA -0.103 4.537 4.640 0.000 0.000 0.201 422 D C 1.495 177.771 176.300 -0.039 0.000 0.980 422 D CA 0.923 54.827 54.000 -0.160 0.000 0.842 422 D CB 0.171 40.752 40.800 -0.365 0.000 0.948 422 D HN 0.327 nan 8.370 nan 0.000 0.472 423 S N -0.024 115.692 115.700 0.026 0.000 2.356 423 S HA -0.168 4.302 4.470 0.000 0.000 0.223 423 S C 1.815 176.441 174.600 0.043 0.000 1.032 423 S CA 1.000 59.242 58.200 0.070 0.000 1.005 423 S CB -0.018 63.219 63.200 0.061 0.000 0.867 423 S HN 0.280 nan 8.310 nan 0.000 0.449 424 E N 0.237 120.447 120.200 0.017 0.000 2.072 424 E HA -0.113 4.237 4.350 0.000 0.000 0.191 424 E C 1.944 178.547 176.600 0.005 0.000 0.985 424 E CA 1.156 57.561 56.400 0.009 0.000 0.801 424 E CB -0.131 29.568 29.700 -0.001 0.000 0.750 424 E HN 0.525 nan 8.360 nan 0.000 0.452 425 I N 0.267 120.832 120.570 -0.010 0.000 2.179 425 I HA -0.251 3.919 4.170 0.000 0.000 0.242 425 I C 2.404 178.525 176.117 0.007 0.000 1.088 425 I CA 0.629 61.919 61.300 -0.015 0.000 1.357 425 I CB -0.299 37.673 38.000 -0.046 0.000 1.051 425 I HN 0.018 nan 8.210 nan 0.000 0.409 426 V N 0.670 120.601 119.914 0.030 0.000 2.380 426 V HA -0.319 3.801 4.120 0.000 0.000 0.251 426 V C 2.514 178.638 176.094 0.050 0.000 1.063 426 V CA 1.888 64.229 62.300 0.069 0.000 1.055 426 V CB -0.731 31.182 31.823 0.149 0.000 0.657 426 V HN 0.493 nan 8.190 nan 0.000 0.455 427 Q N -0.616 119.208 119.800 0.040 0.000 2.016 427 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 427 Q C 2.558 178.570 176.000 0.019 0.000 0.978 427 Q CA 1.880 57.700 55.803 0.028 0.000 0.833 427 Q CB -0.330 28.423 28.738 0.024 0.000 0.895 427 Q HN 0.582 nan 8.270 nan 0.000 0.427 428 S N 1.287 116.996 115.700 0.014 0.000 2.365 428 S HA -0.149 4.321 4.470 0.000 0.000 0.225 428 S C 2.057 176.663 174.600 0.009 0.000 1.039 428 S CA 1.056 59.261 58.200 0.008 0.000 1.033 428 S CB -0.356 62.846 63.200 0.003 0.000 0.887 428 S HN 0.251 nan 8.310 nan 0.000 0.447 429 L N 0.786 122.016 121.223 0.012 0.000 1.989 429 L HA -0.120 4.220 4.340 0.000 0.000 0.211 429 L C 2.419 179.298 176.870 0.015 0.000 1.071 429 L CA 1.111 55.959 54.840 0.013 0.000 0.749 429 L CB -0.931 41.138 42.059 0.017 0.000 0.890 429 L HN 0.196 nan 8.230 nan 0.000 0.431 430 V N -0.272 119.654 119.914 0.020 0.000 2.324 430 V HA -0.380 3.740 4.120 0.000 0.000 0.250 430 V C 2.554 178.655 176.094 0.013 0.000 1.060 430 V CA 2.100 64.411 62.300 0.018 0.000 1.042 430 V CB -0.461 31.375 31.823 0.021 0.000 0.650 430 V HN 0.522 nan 8.190 nan 0.000 0.450 431 Q N -0.504 119.303 119.800 0.012 0.000 2.084 431 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 431 Q C 2.273 178.277 176.000 0.007 0.000 0.978 431 Q CA 1.841 57.649 55.803 0.009 0.000 0.844 431 Q CB -0.505 28.238 28.738 0.008 0.000 0.898 431 Q HN 0.688 nan 8.270 nan 0.000 0.426 432 G N -0.377 108.427 108.800 0.007 0.000 2.440 432 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 432 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 432 G C 1.373 176.276 174.900 0.006 0.000 1.154 432 G CA 1.108 46.212 45.100 0.005 0.000 0.767 432 G HN 0.297 nan 8.290 nan 0.000 0.552 433 V N 0.643 120.561 119.914 0.007 0.000 2.323 433 V HA -0.135 3.985 4.120 0.000 0.000 0.244 433 V C 3.111 179.209 176.094 0.006 0.000 1.041 433 V CA 2.238 64.542 62.300 0.007 0.000 1.025 433 V CB -0.971 30.857 31.823 0.009 0.000 0.656 433 V HN 0.359 nan 8.190 nan 0.000 0.451 434 T N 0.739 115.297 114.554 0.007 0.000 2.665 434 T HA -0.180 4.170 4.350 0.000 0.000 0.268 434 T C 1.905 176.608 174.700 0.005 0.000 1.035 434 T CA 1.807 63.910 62.100 0.006 0.000 1.151 434 T CB -0.755 68.117 68.868 0.006 0.000 0.862 434 T HN 0.628 nan 8.240 nan 0.000 0.438 435 G N 0.170 108.972 108.800 0.005 0.000 2.462 435 G HA2 0.159 4.119 3.960 0.000 0.000 0.220 435 G HA3 0.159 4.119 3.960 0.000 0.000 0.220 435 G C 1.228 176.130 174.900 0.003 0.000 1.121 435 G CA 0.994 46.097 45.100 0.004 0.000 0.758 435 G HN 0.958 nan 8.290 nan 0.000 0.559 436 G N -0.247 108.555 108.800 0.004 0.000 2.141 436 G HA2 -0.257 3.703 3.960 0.000 0.000 0.231 436 G HA3 -0.257 3.703 3.960 0.000 0.000 0.231 436 G C 0.886 175.787 174.900 0.003 0.000 0.984 436 G CA 0.268 45.370 45.100 0.003 0.000 0.660 436 G HN 0.713 nan 8.290 nan 0.000 0.525 437 I N -0.562 120.010 120.570 0.003 0.000 3.735 437 I HA 0.487 4.657 4.170 0.000 0.000 0.310 437 I C 0.933 177.051 176.117 0.003 0.000 1.270 437 I CA 0.470 61.772 61.300 0.003 0.000 1.207 437 I CB 0.072 38.074 38.000 0.002 0.000 1.013 437 I HN 0.206 nan 8.210 nan 0.000 0.452 438 M N 0.998 120.600 119.600 0.003 0.000 2.365 438 M HA 0.267 4.747 4.480 0.000 0.000 0.288 438 M C -0.660 175.642 176.300 0.004 0.000 1.152 438 M CA -0.418 54.884 55.300 0.004 0.000 0.948 438 M CB 2.837 35.439 32.600 0.004 0.000 1.729 438 M HN 0.128 nan 8.290 nan 0.000 0.487 439 S N 2.189 117.891 115.700 0.004 0.000 2.565 439 S HA 0.296 4.766 4.470 0.000 0.000 0.276 439 S C 0.642 175.246 174.600 0.006 0.000 1.326 439 S CA -0.572 57.631 58.200 0.005 0.000 1.045 439 S CB 1.614 64.817 63.200 0.004 0.000 0.918 439 S HN 0.810 nan 8.310 nan 0.000 0.505 440 K N 1.414 121.818 120.400 0.007 0.000 2.147 440 K HA -0.146 4.174 4.320 0.000 0.000 0.205 440 K C 2.045 178.650 176.600 0.009 0.000 1.049 440 K CA 1.589 57.882 56.287 0.009 0.000 0.936 440 K CB -0.149 32.356 32.500 0.008 0.000 0.722 440 K HN 0.742 nan 8.250 nan 0.000 0.446 441 E N -0.159 120.045 120.200 0.007 0.000 2.021 441 E HA -0.203 4.147 4.350 0.000 0.000 0.200 441 E C 1.991 178.595 176.600 0.006 0.000 1.015 441 E CA 2.142 58.546 56.400 0.007 0.000 0.824 441 E CB -0.137 29.566 29.700 0.005 0.000 0.762 441 E HN 0.293 nan 8.360 nan 0.000 0.454 442 T N 0.993 115.550 114.554 0.005 0.000 2.699 442 T HA -0.222 4.128 4.350 0.000 0.000 0.268 442 T C 1.962 176.664 174.700 0.004 0.000 1.036 442 T CA 1.369 63.471 62.100 0.003 0.000 1.147 442 T CB -0.367 68.502 68.868 0.002 0.000 0.862 442 T HN 0.285 nan 8.240 nan 0.000 0.446 443 A N 1.077 123.900 122.820 0.006 0.000 1.877 443 A HA -0.055 4.265 4.320 0.000 0.000 0.216 443 A C 2.635 180.228 177.584 0.014 0.000 1.186 443 A CA 1.476 53.518 52.037 0.009 0.000 0.620 443 A CB -1.149 17.858 19.000 0.012 0.000 0.822 443 A HN 0.347 nan 8.150 nan 0.000 0.443 444 V N -0.167 119.756 119.914 0.016 0.000 2.332 444 V HA -0.288 3.832 4.120 0.000 0.000 0.248 444 V C 2.991 179.095 176.094 0.016 0.000 1.055 444 V CA 2.071 64.383 62.300 0.021 0.000 1.038 444 V CB -1.094 30.740 31.823 0.018 0.000 0.651 444 V HN 0.630 nan 8.190 nan 0.000 0.450 445 A N -0.969 121.856 122.820 0.008 0.000 2.066 445 A HA -0.102 4.218 4.320 0.000 0.000 0.218 445 A C 2.250 179.830 177.584 -0.006 0.000 1.157 445 A CA 0.990 53.027 52.037 0.001 0.000 0.670 445 A CB -0.285 18.714 19.000 -0.001 0.000 0.804 445 A HN 0.374 nan 8.150 nan 0.000 0.453 446 R N 0.003 120.499 120.500 -0.006 0.000 2.254 446 R HA 0.064 4.404 4.340 0.000 0.000 0.195 446 R C 0.233 176.520 176.300 -0.023 0.000 0.957 446 R CA -0.138 55.953 56.100 -0.016 0.000 1.024 446 R CB -0.675 29.617 30.300 -0.013 0.000 0.952 446 R HN 0.500 nan 8.270 nan 0.000 0.484 447 N N 2.513 121.211 118.700 -0.004 0.000 2.411 447 N HA -0.032 4.708 4.740 0.000 0.000 0.261 447 N C -1.900 173.584 175.510 -0.044 0.000 1.248 447 N CA -1.029 52.025 53.050 0.007 0.000 0.885 447 N CB 1.368 39.893 38.487 0.064 0.000 1.062 447 N HN -0.087 nan 8.380 nan 0.000 0.471 448 P HA 0.035 nan 4.420 nan 0.000 0.237 448 P C 0.139 177.210 177.300 -0.381 0.000 1.178 448 P CA 0.911 63.831 63.100 -0.300 0.000 0.766 448 P CB -0.013 31.413 31.700 -0.456 0.000 0.876 449 F N -1.476 118.470 119.950 -0.007 0.000 2.641 449 F HA 0.140 4.667 4.527 0.000 0.000 0.302 449 F C 0.583 176.380 175.800 -0.005 0.000 1.098 449 F CA -0.212 57.785 58.000 -0.005 0.000 1.318 449 F CB 0.409 39.407 39.000 -0.003 0.000 1.035 449 F HN -0.353 nan 8.300 nan 0.000 0.551 450 V N 0.420 120.394 119.914 0.101 0.000 2.448 450 V HA 0.419 4.539 4.120 0.000 0.000 0.295 450 V C 0.576 176.687 176.094 0.028 0.000 1.025 450 V CA -0.110 62.230 62.300 0.066 0.000 0.859 450 V CB 1.089 32.944 31.823 0.052 0.000 0.988 450 V HN 0.269 nan 8.190 nan 0.000 0.431 451 Q N 2.801 122.618 119.800 0.029 0.000 2.084 451 Q HA 0.173 4.514 4.340 0.000 0.000 0.194 451 Q C 1.003 177.006 176.000 0.005 0.000 0.969 451 Q CA 1.299 57.108 55.803 0.011 0.000 0.829 451 Q CB -0.455 28.292 28.738 0.015 0.000 0.904 451 Q HN 0.983 nan 8.270 nan 0.000 0.464 452 D N 0.680 121.086 120.400 0.009 0.000 2.441 452 D HA 0.494 5.135 4.640 0.000 0.000 0.231 452 D C -2.176 174.129 176.300 0.008 0.000 1.073 452 D CA -1.048 52.956 54.000 0.005 0.000 0.850 452 D CB 1.094 41.897 40.800 0.005 0.000 1.062 452 D HN 0.207 nan 8.370 nan 0.000 0.524 453 P HA -0.065 nan 4.420 nan 0.000 0.218 453 P C 1.936 179.241 177.300 0.007 0.000 1.148 453 P CA 2.039 65.144 63.100 0.007 0.000 0.822 453 P CB 0.328 32.030 31.700 0.004 0.000 0.784 454 E N 0.221 120.424 120.200 0.005 0.000 2.031 454 E HA -0.246 4.104 4.350 0.000 0.000 0.193 454 E C 2.192 178.796 176.600 0.006 0.000 0.994 454 E CA 2.084 58.487 56.400 0.005 0.000 0.800 454 E CB -1.907 27.796 29.700 0.003 0.000 0.752 454 E HN 0.404 nan 8.360 nan 0.000 0.447 455 E N 0.059 120.263 120.200 0.007 0.000 2.110 455 E HA -0.059 4.291 4.350 0.000 0.000 0.193 455 E C 2.214 178.819 176.600 0.009 0.000 0.988 455 E CA 2.400 58.804 56.400 0.007 0.000 0.804 455 E CB -1.150 28.555 29.700 0.008 0.000 0.745 455 E HN 0.867 nan 8.360 nan 0.000 0.458 456 E N -0.239 119.969 120.200 0.012 0.000 2.158 456 E HA 0.294 4.644 4.350 0.000 0.000 0.191 456 E C 2.506 179.113 176.600 0.012 0.000 0.982 456 E CA 1.574 57.983 56.400 0.014 0.000 0.823 456 E CB -1.223 28.490 29.700 0.022 0.000 0.766 456 E HN 1.108 nan 8.360 nan 0.000 0.468 457 L N 0.335 121.565 121.223 0.011 0.000 2.093 457 L HA 0.502 4.842 4.340 0.000 0.000 0.208 457 L C 3.001 179.875 176.870 0.007 0.000 1.085 457 L CA 2.461 57.307 54.840 0.009 0.000 0.755 457 L CB -1.470 40.594 42.059 0.008 0.000 0.904 457 L HN 0.659 nan 8.230 nan 0.000 0.435 458 A N -0.323 122.500 122.820 0.006 0.000 1.929 458 A HA 0.077 4.397 4.320 0.000 0.000 0.216 458 A C 2.737 180.323 177.584 0.005 0.000 1.176 458 A CA 2.173 54.212 52.037 0.005 0.000 0.628 458 A CB -0.739 18.263 19.000 0.005 0.000 0.816 458 A HN 0.842 nan 8.150 nan 0.000 0.444 459 R N -0.500 120.004 120.500 0.005 0.000 2.081 459 R HA 0.038 4.378 4.340 0.000 0.000 0.235 459 R C 2.395 178.697 176.300 0.003 0.000 1.131 459 R CA 2.231 58.333 56.100 0.004 0.000 0.960 459 R CB -2.073 28.230 30.300 0.005 0.000 0.856 459 R HN 1.099 nan 8.270 nan 0.000 0.436 460 I N 0.477 121.050 120.570 0.005 0.000 2.394 460 I HA 0.100 4.270 4.170 0.000 0.000 0.251 460 I C 2.624 178.743 176.117 0.003 0.000 1.136 460 I CA 2.523 63.825 61.300 0.004 0.000 1.425 460 I CB -1.647 36.357 38.000 0.006 0.000 1.079 460 I HN 0.712 nan 8.210 nan 0.000 0.425 461 E N 0.791 120.993 120.200 0.003 0.000 2.028 461 E HA -0.160 4.190 4.350 0.000 0.000 0.191 461 E C 2.207 178.808 176.600 0.002 0.000 0.988 461 E CA 2.121 58.523 56.400 0.003 0.000 0.799 461 E CB -1.337 28.364 29.700 0.003 0.000 0.755 461 E HN 1.050 nan 8.360 nan 0.000 0.447 462 E N 0.173 120.374 120.200 0.002 0.000 2.268 462 E HA 0.011 4.361 4.350 0.000 0.000 0.195 462 E C 2.168 178.768 176.600 0.000 0.000 0.995 462 E CA 1.937 58.337 56.400 0.001 0.000 0.836 462 E CB -1.142 28.559 29.700 0.001 0.000 0.763 462 E HN 0.853 nan 8.360 nan 0.000 0.491 463 E N -0.673 119.527 120.200 -0.000 0.000 2.047 463 E HA 0.016 4.366 4.350 0.000 0.000 0.191 463 E C 2.551 179.150 176.600 -0.001 0.000 0.987 463 E CA 2.846 59.245 56.400 -0.001 0.000 0.799 463 E CB -1.213 28.486 29.700 -0.002 0.000 0.752 463 E HN 0.977 nan 8.360 nan 0.000 0.449 464 M N 1.026 120.626 119.600 -0.000 0.000 2.086 464 M HA -0.052 4.428 4.480 0.000 0.000 0.261 464 M C 2.411 178.711 176.300 0.000 0.000 1.067 464 M CA 3.005 58.305 55.300 0.000 0.000 1.116 464 M CB -2.270 30.331 32.600 0.001 0.000 1.348 464 M HN 0.878 nan 8.290 nan 0.000 0.407 465 N N 0.254 118.954 118.700 0.000 0.000 2.520 465 N HA 0.157 4.897 4.740 0.000 0.000 0.185 465 N C 1.824 177.334 175.510 -0.000 0.000 1.068 465 N CA 2.578 55.628 53.050 0.000 0.000 0.911 465 N CB -0.850 37.638 38.487 0.001 0.000 0.961 465 N HN 1.020 nan 8.380 nan 0.000 0.446 466 Q N -1.583 118.217 119.800 -0.001 0.000 2.287 466 Q HA 0.411 4.751 4.340 0.000 0.000 0.201 466 Q C 1.594 177.593 176.000 -0.001 0.000 0.946 466 Q CA 1.003 56.805 55.803 -0.001 0.000 0.868 466 Q CB -0.915 27.822 28.738 -0.002 0.000 0.967 466 Q HN 1.104 nan 8.270 nan 0.000 0.516 467 Y N 0.000 120.299 120.300 -0.002 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 -0.002 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