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_W 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 0.000 177.307 177.300 0.011 0.000 1.155 29 P CA 0.000 63.108 63.100 0.014 0.000 0.800 29 P CB 0.000 31.709 31.700 0.015 0.000 0.726 30 D N -0.876 119.530 120.400 0.010 0.000 2.228 30 D HA 0.402 5.042 4.640 0.000 0.000 0.247 30 D C 0.171 176.475 176.300 0.007 0.000 0.995 30 D CA -0.210 53.795 54.000 0.008 0.000 0.903 30 D CB 2.236 43.041 40.800 0.008 0.000 1.205 30 D HN 0.301 nan 8.370 nan 0.000 0.459 31 T N 0.925 115.483 114.554 0.006 0.000 3.035 31 T HA -0.024 4.326 4.350 0.000 0.000 0.259 31 T C 1.728 176.430 174.700 0.004 0.000 1.078 31 T CA 0.747 62.849 62.100 0.004 0.000 1.132 31 T CB 0.143 69.013 68.868 0.004 0.000 0.900 31 T HN 0.410 nan 8.240 nan 0.000 0.480 32 T N 3.445 118.002 114.554 0.005 0.000 2.777 32 T HA -0.022 4.328 4.350 0.000 0.000 0.266 32 T C 2.103 176.807 174.700 0.007 0.000 1.040 32 T CA 1.139 63.242 62.100 0.006 0.000 1.141 32 T CB -0.337 68.535 68.868 0.006 0.000 0.868 32 T HN 0.412 nan 8.240 nan 0.000 0.444 33 M N 0.983 120.588 119.600 0.007 0.000 2.159 33 M HA -0.035 4.445 4.480 0.000 0.000 0.263 33 M C 2.121 178.425 176.300 0.008 0.000 1.063 33 M CA 1.666 56.971 55.300 0.009 0.000 1.110 33 M CB -0.764 31.842 32.600 0.009 0.000 1.374 33 M HN 0.198 nan 8.290 nan 0.000 0.411 34 I N 1.050 121.622 120.570 0.005 0.000 2.118 34 I HA -0.337 3.833 4.170 0.000 0.000 0.241 34 I C 2.754 178.871 176.117 0.001 0.000 1.070 34 I CA 1.950 63.250 61.300 -0.000 0.000 1.327 34 I CB -0.501 37.497 38.000 -0.003 0.000 1.034 34 I HN 0.427 nan 8.210 nan 0.000 0.405 35 Q N 1.307 121.109 119.800 0.003 0.000 2.061 35 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 35 Q C 2.056 178.063 176.000 0.012 0.000 0.984 35 Q CA 1.879 57.685 55.803 0.006 0.000 0.846 35 Q CB -0.161 28.580 28.738 0.005 0.000 0.902 35 Q HN 0.287 nan 8.270 nan 0.000 0.421 36 K N -0.453 119.956 120.400 0.013 0.000 2.009 36 K HA -0.134 4.186 4.320 0.000 0.000 0.210 36 K C 2.118 178.735 176.600 0.028 0.000 1.049 36 K CA 1.594 57.892 56.287 0.019 0.000 0.929 36 K CB -0.332 32.178 32.500 0.016 0.000 0.714 36 K HN 0.247 nan 8.250 nan 0.000 0.440 37 L N 0.706 121.945 121.223 0.025 0.000 2.042 37 L HA -0.240 4.100 4.340 0.000 0.000 0.210 37 L C 2.365 179.266 176.870 0.050 0.000 1.076 37 L CA 1.248 56.109 54.840 0.036 0.000 0.749 37 L CB -0.359 41.710 42.059 0.018 0.000 0.893 37 L HN 0.258 nan 8.230 nan 0.000 0.432 38 I N -0.461 120.124 120.570 0.026 0.000 2.233 38 I HA -0.249 3.921 4.170 0.000 0.000 0.243 38 I C 1.940 178.096 176.117 0.064 0.000 1.093 38 I CA 1.188 62.503 61.300 0.025 0.000 1.380 38 I CB -0.228 37.769 38.000 -0.005 0.000 1.067 38 I HN 0.226 nan 8.210 nan 0.000 0.413 39 D N 0.316 120.743 120.400 0.046 0.000 2.183 39 D HA -0.189 4.451 4.640 0.000 0.000 0.203 39 D C 2.017 178.347 176.300 0.050 0.000 0.969 39 D CA 0.798 54.823 54.000 0.042 0.000 0.842 39 D CB -0.190 40.625 40.800 0.025 0.000 0.957 39 D HN 0.343 nan 8.370 nan 0.000 0.484 40 E N 0.311 120.544 120.200 0.055 0.000 2.106 40 E HA -0.168 4.182 4.350 0.000 0.000 0.192 40 E C 0.360 176.995 176.600 0.059 0.000 0.984 40 E CA 0.231 56.659 56.400 0.046 0.000 0.806 40 E CB -0.032 29.692 29.700 0.041 0.000 0.750 40 E HN 0.342 nan 8.360 nan 0.000 0.458 41 H N 1.462 120.534 119.070 0.004 0.000 2.972 41 H HA -0.003 4.553 4.556 0.000 0.000 0.343 41 H C -0.419 174.912 175.328 0.005 0.000 1.054 41 H CA 0.853 56.904 56.048 0.006 0.000 1.412 41 H CB 0.372 30.138 29.762 0.006 0.000 1.385 41 H HN 0.123 nan 8.280 nan 0.000 0.600 42 N N 5.006 123.408 118.700 -0.497 0.000 2.371 42 N HA 0.175 4.915 4.740 0.000 0.000 0.291 42 N C -2.777 172.530 175.510 -0.337 0.000 1.053 42 N CA -1.975 50.916 53.050 -0.265 0.000 0.870 42 N CB 2.144 40.545 38.487 -0.144 0.000 1.503 42 N HN 0.364 nan 8.380 nan 0.000 0.485 43 P HA 0.083 nan 4.420 nan 0.000 0.257 43 P C 0.844 178.137 177.300 -0.013 0.000 1.241 43 P CA 0.369 63.471 63.100 0.003 0.000 0.816 43 P CB 0.456 32.222 31.700 0.110 0.000 1.150 44 E N 1.315 121.498 120.200 -0.029 0.000 2.130 44 E HA -0.159 4.191 4.350 0.000 0.000 0.196 44 E C -0.809 175.772 176.600 -0.032 0.000 0.998 44 E CA 1.264 57.653 56.400 -0.019 0.000 0.806 44 E CB -2.234 27.456 29.700 -0.018 0.000 0.738 44 E HN 0.258 nan 8.360 nan 0.000 0.459 45 P HA -0.100 nan 4.420 nan 0.000 0.217 45 P C 1.304 178.571 177.300 -0.055 0.000 1.150 45 P CA 1.054 64.113 63.100 -0.069 0.000 0.832 45 P CB 0.002 31.653 31.700 -0.081 0.000 0.787 46 L N -1.860 119.346 121.223 -0.029 0.000 2.341 46 L HA -0.000 4.340 4.340 0.000 0.000 0.214 46 L C 2.192 179.070 176.870 0.013 0.000 1.115 46 L CA 0.759 55.598 54.840 -0.002 0.000 0.820 46 L CB -0.603 41.477 42.059 0.034 0.000 0.944 46 L HN -0.037 nan 8.230 nan 0.000 0.452 47 L N -0.598 120.637 121.223 0.019 0.000 2.341 47 L HA -0.074 4.266 4.340 0.000 0.000 0.214 47 L C 2.403 179.305 176.870 0.053 0.000 1.115 47 L CA 0.259 55.123 54.840 0.040 0.000 0.820 47 L CB -0.220 41.864 42.059 0.042 0.000 0.944 47 L HN 0.123 nan 8.230 nan 0.000 0.452 48 K N 0.962 121.375 120.400 0.023 0.000 2.013 48 K HA -0.240 4.080 4.320 0.000 0.000 0.225 48 K C 1.985 178.620 176.600 0.059 0.000 1.056 48 K CA 2.187 58.487 56.287 0.021 0.000 0.971 48 K CB -0.950 31.498 32.500 -0.086 0.000 0.731 48 K HN 0.285 nan 8.250 nan 0.000 0.450 49 G N -0.382 108.405 108.800 -0.022 0.000 2.476 49 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 49 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 49 G C 1.527 176.583 174.900 0.260 0.000 1.164 49 G CA 1.431 46.545 45.100 0.024 0.000 0.768 49 G HN 0.242 nan 8.290 nan 0.000 0.560 50 V N 1.177 121.203 119.914 0.186 0.000 2.407 50 V HA -0.128 3.992 4.120 0.000 0.000 0.248 50 V C 3.432 179.667 176.094 0.236 0.000 1.055 50 V CA 2.742 65.156 62.300 0.189 0.000 1.049 50 V CB -1.179 30.698 31.823 0.089 0.000 0.662 50 V HN 0.582 nan 8.190 nan 0.000 0.455 51 R N -1.046 119.576 120.500 0.204 0.000 2.075 51 R HA -0.162 4.179 4.340 0.000 0.000 0.232 51 R C 2.079 178.486 176.300 0.177 0.000 1.126 51 R CA 1.900 58.096 56.100 0.160 0.000 0.963 51 R CB -1.504 28.874 30.300 0.129 0.000 0.858 51 R HN 0.616 nan 8.270 nan 0.000 0.435 52 Y N -0.829 119.547 120.300 0.127 0.000 2.242 52 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 52 Y C 2.273 178.346 175.900 0.288 0.000 1.137 52 Y CA 1.350 59.546 58.100 0.159 0.000 1.181 52 Y CB -0.611 37.881 38.460 0.053 0.000 0.989 52 Y HN 0.456 nan 8.280 nan 0.000 0.527 53 Y N -0.341 120.223 120.300 0.441 0.000 2.315 53 Y HA -0.265 4.285 4.550 0.000 0.000 0.288 53 Y C 1.734 177.689 175.900 0.092 0.000 1.154 53 Y CA 1.384 59.635 58.100 0.251 0.000 1.229 53 Y CB -0.067 38.498 38.460 0.174 0.000 0.980 53 Y HN 0.009 nan 8.280 nan 0.000 0.540 54 M N -0.959 118.763 119.600 0.203 0.000 2.431 54 M HA 0.118 4.598 4.480 0.000 0.000 0.237 54 M C 0.348 176.629 176.300 -0.032 0.000 1.130 54 M CA 0.114 55.461 55.300 0.078 0.000 1.002 54 M CB -1.323 31.342 32.600 0.108 0.000 1.524 54 M HN 0.324 nan 8.290 nan 0.000 0.482 55 C N 3.469 122.726 119.300 -0.072 0.000 3.896 55 C HA -0.113 4.347 4.460 0.000 0.000 0.300 55 C C 0.252 175.151 174.990 -0.152 0.000 1.322 55 C CA 0.303 59.234 59.018 -0.144 0.000 2.130 55 C CB -2.539 25.107 27.740 -0.156 0.000 1.363 55 C HN 0.530 nan 8.230 nan 0.000 0.642 56 E N 0.299 120.390 120.200 -0.181 0.000 3.167 56 E HA 0.215 4.565 4.350 0.000 0.000 0.212 56 E C -0.305 176.087 176.600 -0.347 0.000 1.143 56 E CA -0.295 56.001 56.400 -0.174 0.000 1.002 56 E CB 0.575 30.232 29.700 -0.073 0.000 1.315 56 E HN 0.631 nan 8.360 nan 0.000 0.422 57 N N 1.387 119.805 118.700 -0.470 0.000 2.515 57 N HA 0.057 4.797 4.740 0.000 0.000 0.279 57 N C 0.702 176.069 175.510 -0.239 0.000 1.164 57 N CA -0.489 52.109 53.050 -0.754 0.000 0.982 57 N CB 0.809 38.902 38.487 -0.657 0.000 1.170 57 N HN 0.054 nan 8.380 nan 0.000 0.474 58 D N 0.485 120.867 120.400 -0.030 0.000 2.280 58 D HA -0.176 4.464 4.640 0.000 0.000 0.206 58 D C 1.457 177.777 176.300 0.034 0.000 0.988 58 D CA 0.649 54.691 54.000 0.070 0.000 0.886 58 D CB 0.058 40.949 40.800 0.151 0.000 0.914 58 D HN 0.529 nan 8.370 nan 0.000 0.473 59 I N 0.962 121.543 120.570 0.019 0.000 2.756 59 I HA -0.170 4.000 4.170 0.000 0.000 0.262 59 I C 1.220 177.339 176.117 0.003 0.000 1.225 59 I CA 0.957 62.276 61.300 0.030 0.000 1.472 59 I CB 0.087 38.120 38.000 0.055 0.000 1.094 59 I HN -0.088 nan 8.210 nan 0.000 0.454 60 E N 0.919 121.103 120.200 -0.025 0.000 2.478 60 E HA -0.162 4.188 4.350 0.000 0.000 0.198 60 E C 1.518 178.112 176.600 -0.010 0.000 1.046 60 E CA 0.518 56.901 56.400 -0.027 0.000 0.870 60 E CB -0.008 29.663 29.700 -0.049 0.000 0.818 60 E HN 0.576 nan 8.360 nan 0.000 0.527 61 K N 0.911 121.312 120.400 0.002 0.000 2.400 61 K HA 0.039 4.359 4.320 0.000 0.000 0.194 61 K C 1.045 177.652 176.600 0.012 0.000 1.033 61 K CA -0.078 56.213 56.287 0.008 0.000 1.021 61 K CB 0.292 32.801 32.500 0.015 0.000 0.808 61 K HN -0.086 nan 8.250 nan 0.000 0.505 62 K N 2.071 122.481 120.400 0.016 0.000 2.489 62 K HA -0.044 4.276 4.320 0.000 0.000 0.278 62 K C -0.513 176.096 176.600 0.015 0.000 1.000 62 K CA 0.548 56.848 56.287 0.021 0.000 1.012 62 K CB 0.479 32.996 32.500 0.028 0.000 0.903 62 K HN -0.106 nan 8.250 nan 0.000 0.485 63 R N 3.647 124.156 120.500 0.016 0.000 2.668 63 R HA 0.261 4.601 4.340 0.000 0.000 0.272 63 R C -0.929 175.382 176.300 0.018 0.000 1.019 63 R CA -0.887 55.221 56.100 0.013 0.000 0.894 63 R CB 1.593 31.897 30.300 0.007 0.000 1.228 63 R HN 0.693 nan 8.270 nan 0.000 0.460 64 R N 0.989 121.502 120.500 0.022 0.000 2.205 64 R HA 0.231 4.571 4.340 0.000 0.000 0.342 64 R C 0.590 176.918 176.300 0.047 0.000 1.058 64 R CA -0.224 55.895 56.100 0.031 0.000 0.904 64 R CB 1.104 31.419 30.300 0.026 0.000 1.089 64 R HN 0.679 nan 8.270 nan 0.000 0.471 65 T N 0.605 115.187 114.554 0.047 0.000 2.910 65 T HA 0.613 4.963 4.350 0.000 0.000 0.279 65 T C -0.567 174.215 174.700 0.137 0.000 0.989 65 T CA -0.532 61.592 62.100 0.041 0.000 0.968 65 T CB 1.181 69.999 68.868 -0.083 0.000 1.135 65 T HN 0.635 nan 8.240 nan 0.000 0.562 66 Y N -1.904 118.283 120.300 -0.188 0.000 2.814 66 Y HA 0.606 5.156 4.550 0.000 0.000 0.348 66 Y C -2.555 173.185 175.900 -0.267 0.000 1.245 66 Y CA -1.791 56.242 58.100 -0.113 0.000 1.086 66 Y CB 0.708 39.158 38.460 -0.016 0.000 1.373 66 Y HN 0.679 nan 8.280 nan 0.000 0.451 67 Y N 1.909 122.028 120.300 -0.302 0.000 2.352 67 Y HA 0.385 4.935 4.550 0.000 0.000 0.339 67 Y C 0.267 175.931 175.900 -0.393 0.000 0.992 67 Y CA -0.441 57.446 58.100 -0.356 0.000 1.100 67 Y CB 1.535 39.920 38.460 -0.126 0.000 1.192 67 Y HN 0.789 nan 8.280 nan 0.000 0.458 68 D N 1.013 121.258 120.400 -0.258 0.000 2.289 68 D HA 0.278 4.918 4.640 0.000 0.000 0.266 68 D C 1.305 177.608 176.300 0.006 0.000 1.243 68 D CA 0.859 54.778 54.000 -0.135 0.000 1.019 68 D CB 0.634 41.358 40.800 -0.127 0.000 1.126 68 D HN 0.617 nan 8.370 nan 0.000 0.541 69 A N -0.187 122.643 122.820 0.016 0.000 1.829 69 A HA 0.019 4.339 4.320 0.000 0.000 0.216 69 A C 1.529 179.125 177.584 0.020 0.000 1.207 69 A CA 2.122 54.175 52.037 0.026 0.000 0.622 69 A CB -1.269 17.744 19.000 0.022 0.000 0.846 69 A HN 0.486 nan 8.150 nan 0.000 0.447 70 A N -0.752 122.076 122.820 0.014 0.000 3.135 70 A HA 0.470 4.790 4.320 0.000 0.000 0.253 70 A C 1.264 178.865 177.584 0.028 0.000 1.638 70 A CA 0.574 52.619 52.037 0.013 0.000 1.295 70 A CB -1.707 17.297 19.000 0.008 0.000 1.106 70 A HN 2.134 nan 8.150 nan 0.000 0.648 71 G N -0.050 108.782 108.800 0.052 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 0.135 175.161 174.900 0.210 0.000 1.022 71 G CA 0.724 45.906 45.100 0.136 0.000 0.961 71 G HN 0.876 nan 8.290 nan 0.000 0.510 72 Q N -0.435 119.411 119.800 0.076 0.000 2.337 72 Q HA 0.420 4.760 4.340 0.000 0.000 0.255 72 Q C 0.698 176.564 176.000 -0.224 0.000 0.997 72 Q CA -0.485 55.300 55.803 -0.030 0.000 0.925 72 Q CB 0.430 29.130 28.738 -0.063 0.000 1.212 72 Q HN 0.561 nan 8.270 nan 0.000 0.436 73 Q N 3.695 123.314 119.800 -0.302 0.000 2.274 73 Q HA 0.244 4.584 4.340 0.000 0.000 0.280 73 Q C -1.418 174.336 176.000 -0.410 0.000 1.047 73 Q CA 0.412 55.832 55.803 -0.639 0.000 0.907 73 Q CB 0.478 28.928 28.738 -0.480 0.000 1.171 73 Q HN 0.667 nan 8.270 nan 0.000 0.381 74 L N 3.522 124.467 121.223 -0.464 0.000 2.466 74 L HA 0.458 4.798 4.340 0.000 0.000 0.258 74 L C -1.048 175.804 176.870 -0.029 0.000 0.973 74 L CA -1.088 53.610 54.840 -0.236 0.000 0.826 74 L CB 2.301 44.185 42.059 -0.291 0.000 1.372 74 L HN 0.423 nan 8.230 nan 0.000 0.409 75 V N 2.561 122.500 119.914 0.042 0.000 2.715 75 V HA 0.125 4.245 4.120 0.000 0.000 0.299 75 V C -0.443 175.754 176.094 0.173 0.000 1.054 75 V CA -0.131 62.223 62.300 0.089 0.000 1.077 75 V CB 1.305 33.150 31.823 0.037 0.000 0.972 75 V HN 0.738 nan 8.190 nan 0.000 0.484 76 D N 3.011 123.477 120.400 0.110 0.000 2.344 76 D HA 0.287 4.927 4.640 0.000 0.000 0.239 76 D C 0.425 176.698 176.300 -0.045 0.000 1.064 76 D CA 0.096 54.080 54.000 -0.028 0.000 0.829 76 D CB 1.793 42.404 40.800 -0.315 0.000 1.129 76 D HN 0.551 nan 8.370 nan 0.000 0.506 77 D N 1.751 122.125 120.400 -0.042 0.000 2.371 77 D HA -0.092 4.548 4.640 0.000 0.000 0.221 77 D C 1.574 177.848 176.300 -0.043 0.000 0.986 77 D CA 1.097 55.080 54.000 -0.029 0.000 0.899 77 D CB -0.304 40.487 40.800 -0.016 0.000 0.902 77 D HN 0.514 nan 8.370 nan 0.000 0.530 78 T N 0.087 114.595 114.554 -0.076 0.000 2.684 78 T HA -0.032 4.318 4.350 0.000 0.000 0.267 78 T C 1.069 175.741 174.700 -0.046 0.000 1.036 78 T CA 1.050 63.106 62.100 -0.073 0.000 1.148 78 T CB -0.056 68.742 68.868 -0.117 0.000 0.863 78 T HN 0.433 nan 8.240 nan 0.000 0.436 79 K N 1.649 122.024 120.400 -0.042 0.000 2.123 79 K HA 0.402 4.722 4.320 0.000 0.000 0.259 79 K C -0.458 176.138 176.600 -0.006 0.000 0.960 79 K CA -0.438 55.837 56.287 -0.020 0.000 0.872 79 K CB 1.349 33.839 32.500 -0.017 0.000 1.079 79 K HN 0.040 nan 8.250 nan 0.000 0.440 80 T N 1.317 115.874 114.554 0.005 0.000 2.851 80 T HA 0.061 4.411 4.350 0.000 0.000 0.298 80 T C 0.086 174.794 174.700 0.014 0.000 0.977 80 T CA -0.488 61.618 62.100 0.010 0.000 1.126 80 T CB 0.255 69.133 68.868 0.017 0.000 0.916 80 T HN 0.452 nan 8.240 nan 0.000 0.529 81 N N 3.406 122.113 118.700 0.010 0.000 2.955 81 N HA 0.053 4.793 4.740 0.000 0.000 0.242 81 N C -0.334 175.182 175.510 0.010 0.000 1.123 81 N CA -0.435 52.622 53.050 0.013 0.000 0.949 81 N CB 0.157 38.650 38.487 0.009 0.000 1.214 81 N HN 0.557 nan 8.380 nan 0.000 0.504 82 N N 2.249 120.959 118.700 0.017 0.000 2.497 82 N HA 0.069 4.809 4.740 0.000 0.000 0.268 82 N C -0.848 174.669 175.510 0.012 0.000 1.171 82 N CA 0.164 53.221 53.050 0.011 0.000 0.948 82 N CB 0.507 39.007 38.487 0.021 0.000 1.069 82 N HN 0.540 nan 8.380 nan 0.000 0.460 83 R N 1.854 122.352 120.500 -0.003 0.000 2.625 83 R HA 0.242 4.582 4.340 0.000 0.000 0.286 83 R C -1.490 174.795 176.300 -0.025 0.000 1.406 83 R CA -0.663 55.437 56.100 -0.001 0.000 1.052 83 R CB -0.249 30.051 30.300 0.001 0.000 1.203 83 R HN 0.266 nan 8.270 nan 0.000 0.502 84 T N 2.466 117.010 114.554 -0.017 0.000 2.733 84 T HA 0.233 4.583 4.350 0.000 0.000 0.294 84 T C 0.166 174.819 174.700 -0.078 0.000 0.956 84 T CA -0.317 61.732 62.100 -0.084 0.000 0.987 84 T CB 0.997 69.813 68.868 -0.087 0.000 0.920 84 T HN 0.612 nan 8.240 nan 0.000 0.470 85 S N 3.622 119.230 115.700 -0.154 0.000 2.437 85 S HA 0.412 4.882 4.470 0.000 0.000 0.305 85 S C -0.455 174.015 174.600 -0.217 0.000 1.109 85 S CA -1.015 57.117 58.200 -0.113 0.000 1.099 85 S CB 0.585 63.693 63.200 -0.154 0.000 1.004 85 S HN 0.657 nan 8.310 nan 0.000 0.475 86 H N 1.924 120.931 119.070 -0.104 0.000 2.525 86 H HA 0.388 4.944 4.556 0.000 0.000 0.339 86 H C 0.593 175.735 175.328 -0.309 0.000 1.109 86 H CA -0.217 55.666 56.048 -0.275 0.000 1.352 86 H CB 1.618 31.126 29.762 -0.422 0.000 1.461 86 H HN 0.894 nan 8.280 nan 0.000 0.533 87 A N 3.292 125.900 122.820 -0.353 0.000 2.543 87 A HA -0.003 4.317 4.320 0.000 0.000 0.258 87 A C 1.226 178.590 177.584 -0.366 0.000 1.391 87 A CA -0.445 51.397 52.037 -0.325 0.000 1.066 87 A CB -0.877 17.915 19.000 -0.348 0.000 0.972 87 A HN 0.825 nan 8.150 nan 0.000 0.560 88 W N -1.606 119.530 121.300 -0.272 0.000 2.379 88 W HA -0.173 4.487 4.660 0.000 0.000 0.307 88 W C 2.253 178.361 176.519 -0.684 0.000 1.200 88 W CA 1.408 58.392 57.345 -0.602 0.000 1.297 88 W CB -0.135 29.033 29.460 -0.487 0.000 1.140 88 W HN 0.788 nan 8.180 nan 0.000 0.507 89 H N 0.878 119.964 119.070 0.027 0.000 2.389 89 H HA -0.129 4.427 4.556 0.000 0.000 0.299 89 H C 2.075 177.447 175.328 0.072 0.000 1.081 89 H CA 2.203 58.380 56.048 0.216 0.000 1.345 89 H CB -0.252 29.759 29.762 0.416 0.000 1.393 89 H HN 0.013 nan 8.280 nan 0.000 0.520 90 K N -0.217 119.993 120.400 -0.316 0.000 2.057 90 K HA -0.125 4.195 4.320 0.000 0.000 0.207 90 K C 2.167 178.527 176.600 -0.400 0.000 1.049 90 K CA 1.355 57.244 56.287 -0.664 0.000 0.931 90 K CB -0.252 31.698 32.500 -0.918 0.000 0.714 90 K HN 0.341 nan 8.250 nan 0.000 0.440 91 L N 0.475 121.482 121.223 -0.360 0.000 2.093 91 L HA -0.097 4.243 4.340 0.000 0.000 0.208 91 L C 1.852 178.655 176.870 -0.112 0.000 1.085 91 L CA 1.449 56.132 54.840 -0.263 0.000 0.755 91 L CB -0.317 41.540 42.059 -0.338 0.000 0.904 91 L HN 0.117 nan 8.230 nan 0.000 0.435 92 F N -1.356 118.554 119.950 -0.068 0.000 2.186 92 F HA -0.111 4.416 4.527 0.000 0.000 0.299 92 F C 2.392 178.180 175.800 -0.020 0.000 1.090 92 F CA 1.106 59.065 58.000 -0.068 0.000 1.307 92 F CB -1.320 37.617 39.000 -0.105 0.000 1.019 92 F HN -0.130 nan 8.300 nan 0.000 0.489 93 V N -0.065 119.935 119.914 0.143 0.000 2.307 93 V HA -0.242 3.878 4.120 0.000 0.000 0.245 93 V C 2.071 178.255 176.094 0.150 0.000 1.045 93 V CA 1.936 64.318 62.300 0.137 0.000 1.024 93 V CB -0.569 31.326 31.823 0.121 0.000 0.651 93 V HN 0.150 nan 8.190 nan 0.000 0.449 94 D N -0.437 120.048 120.400 0.142 0.000 2.158 94 D HA -0.232 4.408 4.640 0.000 0.000 0.197 94 D C 2.181 178.545 176.300 0.107 0.000 0.995 94 D CA 1.507 55.579 54.000 0.121 0.000 0.846 94 D CB -0.155 40.684 40.800 0.067 0.000 0.941 94 D HN 0.523 nan 8.370 nan 0.000 0.456 95 Q N 0.216 120.079 119.800 0.105 0.000 2.083 95 Q HA -0.162 4.178 4.340 0.000 0.000 0.198 95 Q C 2.072 178.138 176.000 0.111 0.000 0.969 95 Q CA 1.300 57.162 55.803 0.099 0.000 0.838 95 Q CB 0.122 28.914 28.738 0.090 0.000 0.900 95 Q HN 0.141 nan 8.270 nan 0.000 0.436 96 K N -0.578 119.890 120.400 0.114 0.000 2.025 96 K HA -0.094 4.226 4.320 0.000 0.000 0.207 96 K C 1.927 178.621 176.600 0.157 0.000 1.049 96 K CA 1.826 58.190 56.287 0.129 0.000 0.933 96 K CB -0.185 32.381 32.500 0.110 0.000 0.714 96 K HN 0.073 nan 8.250 nan 0.000 0.438 97 T N 0.911 115.539 114.554 0.123 0.000 2.607 97 T HA -0.236 4.114 4.350 0.000 0.000 0.267 97 T C 1.828 176.600 174.700 0.119 0.000 1.049 97 T CA 1.918 64.076 62.100 0.097 0.000 1.162 97 T CB -0.407 68.506 68.868 0.074 0.000 0.863 97 T HN 0.381 nan 8.240 nan 0.000 0.424 98 Q N -0.173 119.709 119.800 0.136 0.000 2.084 98 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 98 Q C 1.979 178.096 176.000 0.196 0.000 0.978 98 Q CA 1.551 57.438 55.803 0.140 0.000 0.844 98 Q CB -0.706 28.113 28.738 0.135 0.000 0.898 98 Q HN 0.612 nan 8.270 nan 0.000 0.426 99 Y N 0.102 120.451 120.300 0.082 0.000 2.097 99 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 99 Y C 1.776 177.731 175.900 0.091 0.000 1.152 99 Y CA 1.911 60.067 58.100 0.093 0.000 1.136 99 Y CB -0.270 38.252 38.460 0.105 0.000 0.975 99 Y HN 0.177 nan 8.280 nan 0.000 0.498 100 L N -1.958 119.372 121.223 0.178 0.000 2.095 100 L HA -0.119 4.221 4.340 0.000 0.000 0.204 100 L C 1.758 178.727 176.870 0.164 0.000 1.080 100 L CA 0.974 55.893 54.840 0.132 0.000 0.759 100 L CB -0.252 41.890 42.059 0.139 0.000 0.914 100 L HN 0.012 nan 8.230 nan 0.000 0.439 101 V N -1.502 118.474 119.914 0.104 0.000 3.548 101 V HA 0.187 4.307 4.120 0.000 0.000 0.279 101 V C 2.158 178.261 176.094 0.015 0.000 1.446 101 V CA 0.698 63.028 62.300 0.049 0.000 1.023 101 V CB 0.469 32.303 31.823 0.018 0.000 0.820 101 V HN 0.391 nan 8.190 nan 0.000 0.438 102 G N 0.668 109.492 108.800 0.041 0.000 2.513 102 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 102 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 102 G C 0.673 175.581 174.900 0.013 0.000 1.160 102 G CA 0.791 45.913 45.100 0.036 0.000 0.767 102 G HN 0.467 nan 8.290 nan 0.000 0.571 103 E N 1.271 121.469 120.200 -0.005 0.000 2.227 103 E HA 0.321 4.671 4.350 0.000 0.000 0.282 103 E C -2.248 174.320 176.600 -0.053 0.000 1.015 103 E CA -2.380 54.005 56.400 -0.026 0.000 0.823 103 E CB 1.206 30.882 29.700 -0.039 0.000 1.081 103 E HN 0.073 nan 8.360 nan 0.000 0.396 104 P HA -0.033 nan 4.420 nan 0.000 0.267 104 P C -0.452 176.754 177.300 -0.157 0.000 1.200 104 P CA -0.100 62.970 63.100 -0.050 0.000 0.772 104 P CB 0.476 32.179 31.700 0.006 0.000 0.855 105 V N 2.981 122.760 119.914 -0.225 0.000 2.555 105 V HA 0.156 4.276 4.120 0.000 0.000 0.286 105 V C 0.697 176.356 176.094 -0.725 0.000 1.044 105 V CA 0.284 62.251 62.300 -0.555 0.000 1.026 105 V CB 0.495 31.921 31.823 -0.662 0.000 0.981 105 V HN 0.527 nan 8.190 nan 0.000 0.480 106 T N 5.703 119.829 114.554 -0.713 0.000 2.867 106 T HA 0.691 5.041 4.350 0.000 0.000 0.282 106 T C -0.632 173.630 174.700 -0.730 0.000 1.000 106 T CA 0.006 61.768 62.100 -0.564 0.000 1.042 106 T CB 0.686 69.405 68.868 -0.249 0.000 0.973 106 T HN 0.350 nan 8.240 nan 0.000 0.465 107 F N 1.114 121.016 119.950 -0.079 0.000 2.532 107 F HA 0.625 5.152 4.527 0.000 0.000 0.321 107 F C 0.572 176.323 175.800 -0.081 0.000 1.089 107 F CA -0.868 57.071 58.000 -0.101 0.000 0.926 107 F CB 2.257 41.155 39.000 -0.170 0.000 1.168 107 F HN 0.385 nan 8.300 nan 0.000 0.459 108 T N 0.388 115.005 114.554 0.105 0.000 2.916 108 T HA 0.675 5.025 4.350 0.000 0.000 0.298 108 T C -0.781 173.936 174.700 0.030 0.000 1.031 108 T CA -0.973 61.155 62.100 0.047 0.000 0.993 108 T CB 1.758 70.641 68.868 0.025 0.000 1.045 108 T HN 0.740 nan 8.240 nan 0.000 0.454 109 S N 0.656 116.361 115.700 0.009 0.000 2.705 109 S HA 0.611 5.081 4.470 0.000 0.000 0.280 109 S C -0.784 173.820 174.600 0.006 0.000 1.174 109 S CA -0.748 57.453 58.200 0.002 0.000 0.823 109 S CB 1.642 64.828 63.200 -0.023 0.000 1.162 109 S HN 0.422 nan 8.310 nan 0.000 0.487 110 D N 0.546 120.954 120.400 0.013 0.000 2.367 110 D HA 0.216 4.856 4.640 0.000 0.000 0.207 110 D C -0.101 176.212 176.300 0.021 0.000 1.034 110 D CA 0.208 54.218 54.000 0.017 0.000 0.861 110 D CB -0.013 40.800 40.800 0.023 0.000 0.943 110 D HN 0.454 nan 8.370 nan 0.000 0.515 111 N N 1.220 119.933 118.700 0.022 0.000 2.448 111 N HA 0.016 4.756 4.740 0.000 0.000 0.250 111 N C 0.800 176.308 175.510 -0.002 0.000 1.136 111 N CA 0.078 53.149 53.050 0.036 0.000 0.953 111 N CB 0.775 39.301 38.487 0.066 0.000 1.251 111 N HN -0.249 nan 8.380 nan 0.000 0.502 112 K N 1.235 121.642 120.400 0.012 0.000 2.103 112 K HA 0.043 4.363 4.320 0.000 0.000 0.204 112 K C 1.493 178.078 176.600 -0.025 0.000 1.052 112 K CA 1.236 57.518 56.287 -0.009 0.000 0.945 112 K CB -0.230 32.270 32.500 -0.000 0.000 0.722 112 K HN 0.495 nan 8.250 nan 0.000 0.443 113 T N 1.478 116.043 114.554 0.018 0.000 2.708 113 T HA -0.153 4.197 4.350 0.000 0.000 0.266 113 T C 1.683 176.372 174.700 -0.019 0.000 1.037 113 T CA 1.349 63.477 62.100 0.046 0.000 1.146 113 T CB -0.340 68.651 68.868 0.205 0.000 0.865 113 T HN 0.135 nan 8.240 nan 0.000 0.435 114 L N 1.002 122.083 121.223 -0.236 0.000 2.012 114 L HA 0.010 4.351 4.340 0.000 0.000 0.210 114 L C 2.236 178.965 176.870 -0.236 0.000 1.073 114 L CA 1.544 56.056 54.840 -0.546 0.000 0.748 114 L CB -0.932 40.679 42.059 -0.747 0.000 0.891 114 L HN 0.138 nan 8.230 nan 0.000 0.431 115 L N -0.063 121.061 121.223 -0.165 0.000 2.042 115 L HA -0.236 4.104 4.340 0.000 0.000 0.210 115 L C 2.450 179.257 176.870 -0.104 0.000 1.076 115 L CA 1.923 56.688 54.840 -0.125 0.000 0.749 115 L CB -0.686 41.330 42.059 -0.072 0.000 0.893 115 L HN 0.437 nan 8.230 nan 0.000 0.432 116 E N -1.550 118.588 120.200 -0.103 0.000 2.038 116 E HA -0.290 4.060 4.350 0.000 0.000 0.195 116 E C 2.169 178.688 176.600 -0.135 0.000 1.000 116 E CA 2.071 58.387 56.400 -0.139 0.000 0.803 116 E CB -0.389 29.184 29.700 -0.212 0.000 0.750 116 E HN 0.580 nan 8.360 nan 0.000 0.448 117 Y N 0.019 120.290 120.300 -0.049 0.000 2.224 117 Y HA -0.217 4.333 4.550 0.000 0.000 0.289 117 Y C 2.319 178.231 175.900 0.021 0.000 1.146 117 Y CA 0.626 58.757 58.100 0.052 0.000 1.182 117 Y CB 0.013 38.532 38.460 0.098 0.000 0.983 117 Y HN -0.068 nan 8.280 nan 0.000 0.524 118 V N 0.160 120.080 119.914 0.009 0.000 2.323 118 V HA -0.274 3.846 4.120 0.000 0.000 0.244 118 V C 2.002 177.912 176.094 -0.306 0.000 1.041 118 V CA 1.725 63.851 62.300 -0.290 0.000 1.025 118 V CB -0.527 30.969 31.823 -0.546 0.000 0.656 118 V HN 0.481 nan 8.190 nan 0.000 0.451 119 N N 0.292 118.888 118.700 -0.174 0.000 2.025 119 N HA -0.241 4.499 4.740 0.000 0.000 0.194 119 N C 1.949 177.433 175.510 -0.043 0.000 1.044 119 N CA 1.952 54.958 53.050 -0.075 0.000 0.851 119 N CB -0.289 38.183 38.487 -0.024 0.000 1.036 119 N HN 0.648 nan 8.380 nan 0.000 0.422 120 E N 1.345 121.530 120.200 -0.024 0.000 2.136 120 E HA -0.215 4.135 4.350 0.000 0.000 0.202 120 E C 1.980 178.601 176.600 0.036 0.000 1.019 120 E CA 1.334 57.745 56.400 0.018 0.000 0.819 120 E CB -0.483 29.240 29.700 0.039 0.000 0.739 120 E HN 0.341 nan 8.360 nan 0.000 0.458 121 L N -0.356 120.857 121.223 -0.017 0.000 2.095 121 L HA 0.234 4.574 4.340 0.000 0.000 0.204 121 L C 0.913 177.745 176.870 -0.064 0.000 1.080 121 L CA 1.786 56.599 54.840 -0.046 0.000 0.759 121 L CB -0.211 41.653 42.059 -0.325 0.000 0.914 121 L HN 0.151 nan 8.230 nan 0.000 0.439 122 A N -0.954 121.746 122.820 -0.200 0.000 3.030 122 A HA 0.524 4.844 4.320 0.000 0.000 0.335 122 A C -0.375 177.203 177.584 -0.008 0.000 1.089 122 A CA -0.177 51.653 52.037 -0.344 0.000 0.807 122 A CB -0.021 18.306 19.000 -1.122 0.000 1.099 122 A HN 0.360 nan 8.150 nan 0.000 0.474 123 D N -0.376 120.111 120.400 0.144 0.000 2.475 123 D HA 0.095 4.735 4.640 0.000 0.000 0.306 123 D C 0.466 176.871 176.300 0.176 0.000 1.304 123 D CA 0.336 54.452 54.000 0.192 0.000 0.862 123 D CB 0.786 41.665 40.800 0.133 0.000 1.306 123 D HN 0.415 nan 8.370 nan 0.000 0.494 124 D N -0.897 119.616 120.400 0.188 0.000 2.829 124 D HA -0.006 4.634 4.640 0.000 0.000 0.250 124 D C 0.768 177.155 176.300 0.144 0.000 1.304 124 D CA 0.119 54.204 54.000 0.141 0.000 1.197 124 D CB 0.718 41.576 40.800 0.096 0.000 1.501 124 D HN -0.076 nan 8.370 nan 0.000 0.424 125 D N 0.405 120.901 120.400 0.161 0.000 2.234 125 D HA -0.064 4.576 4.640 0.000 0.000 0.205 125 D C 1.838 178.249 176.300 0.185 0.000 0.962 125 D CA 0.266 54.344 54.000 0.130 0.000 0.855 125 D CB 0.016 40.873 40.800 0.095 0.000 0.951 125 D HN 0.196 nan 8.370 nan 0.000 0.500 126 F N 2.548 122.574 119.950 0.128 0.000 2.134 126 F HA -0.198 4.329 4.527 0.000 0.000 0.299 126 F C 1.658 177.502 175.800 0.074 0.000 1.097 126 F CA 1.419 59.493 58.000 0.123 0.000 1.264 126 F CB -0.020 39.026 39.000 0.077 0.000 1.001 126 F HN -0.212 nan 8.300 nan 0.000 0.479 127 D N 0.690 121.140 120.400 0.082 0.000 2.092 127 D HA -0.219 4.422 4.640 0.000 0.000 0.193 127 D C 1.833 178.082 176.300 -0.086 0.000 0.994 127 D CA 1.804 55.781 54.000 -0.038 0.000 0.828 127 D CB -0.898 39.943 40.800 0.068 0.000 0.963 127 D HN 0.402 nan 8.370 nan 0.000 0.450 128 D N 0.423 120.810 120.400 -0.021 0.000 2.218 128 D HA -0.114 4.526 4.640 0.000 0.000 0.204 128 D C 2.098 178.377 176.300 -0.035 0.000 0.976 128 D CA 0.418 54.407 54.000 -0.018 0.000 0.853 128 D CB 0.048 40.853 40.800 0.007 0.000 0.939 128 D HN 0.238 nan 8.370 nan 0.000 0.481 129 I N 0.590 121.126 120.570 -0.056 0.000 2.333 129 I HA -0.115 4.055 4.170 0.000 0.000 0.246 129 I C 2.415 178.518 176.117 -0.023 0.000 1.106 129 I CA 0.318 61.598 61.300 -0.033 0.000 1.411 129 I CB -0.900 37.072 38.000 -0.046 0.000 1.082 129 I HN 0.002 nan 8.210 nan 0.000 0.420 130 L N 1.509 122.622 121.223 -0.183 0.000 2.042 130 L HA -0.193 4.148 4.340 0.000 0.000 0.210 130 L C 2.181 178.945 176.870 -0.176 0.000 1.076 130 L CA 1.821 56.513 54.840 -0.247 0.000 0.749 130 L CB -0.946 40.806 42.059 -0.511 0.000 0.893 130 L HN 0.246 nan 8.230 nan 0.000 0.432 131 N N -0.344 118.285 118.700 -0.118 0.000 2.061 131 N HA -0.201 4.539 4.740 0.000 0.000 0.193 131 N C 1.573 177.048 175.510 -0.058 0.000 1.030 131 N CA 1.598 54.608 53.050 -0.065 0.000 0.856 131 N CB -0.045 38.423 38.487 -0.032 0.000 1.023 131 N HN 0.475 nan 8.380 nan 0.000 0.424 132 E N 0.029 120.203 120.200 -0.044 0.000 2.347 132 E HA -0.039 4.311 4.350 0.000 0.000 0.196 132 E C 1.595 178.167 176.600 -0.047 0.000 1.008 132 E CA 0.644 57.023 56.400 -0.036 0.000 0.852 132 E CB -0.135 29.561 29.700 -0.008 0.000 0.783 132 E HN 0.399 nan 8.360 nan 0.000 0.505 133 T N 0.533 115.044 114.554 -0.072 0.000 2.894 133 T HA -0.034 4.316 4.350 0.000 0.000 0.258 133 T C 2.181 176.768 174.700 -0.189 0.000 1.043 133 T CA 0.721 62.732 62.100 -0.149 0.000 1.141 133 T CB -0.013 68.626 68.868 -0.382 0.000 0.873 133 T HN -0.033 nan 8.240 nan 0.000 0.449 134 V N 2.161 121.969 119.914 -0.177 0.000 2.270 134 V HA -0.148 3.972 4.120 0.000 0.000 0.245 134 V C 2.553 178.609 176.094 -0.064 0.000 1.043 134 V CA 1.624 63.854 62.300 -0.118 0.000 1.014 134 V CB -0.623 31.154 31.823 -0.076 0.000 0.645 134 V HN 0.449 nan 8.190 nan 0.000 0.447 135 K N 0.662 121.023 120.400 -0.065 0.000 2.059 135 K HA -0.295 4.025 4.320 0.000 0.000 0.212 135 K C 1.942 178.469 176.600 -0.121 0.000 1.050 135 K CA 2.472 58.705 56.287 -0.091 0.000 0.927 135 K CB -0.459 31.959 32.500 -0.137 0.000 0.714 135 K HN 0.581 nan 8.250 nan 0.000 0.447 136 N N 0.582 119.214 118.700 -0.113 0.000 2.084 136 N HA -0.173 4.567 4.740 0.000 0.000 0.190 136 N C 2.021 177.502 175.510 -0.048 0.000 1.030 136 N CA 1.743 54.743 53.050 -0.084 0.000 0.849 136 N CB -0.171 38.286 38.487 -0.050 0.000 1.012 136 N HN 0.456 nan 8.380 nan 0.000 0.423 137 M N -0.239 119.328 119.600 -0.055 0.000 2.557 137 M HA 0.087 4.567 4.480 0.000 0.000 0.259 137 M C 1.265 177.566 176.300 0.002 0.000 1.086 137 M CA 1.260 56.535 55.300 -0.041 0.000 1.096 137 M CB 0.239 32.803 32.600 -0.060 0.000 1.424 137 M HN -0.133 nan 8.290 nan 0.000 0.488 138 S N 1.142 116.858 115.700 0.026 0.000 2.439 138 S HA 0.065 4.535 4.470 0.000 0.000 0.224 138 S C 1.386 176.078 174.600 0.154 0.000 1.029 138 S CA 1.011 59.270 58.200 0.099 0.000 0.946 138 S CB -0.305 62.967 63.200 0.120 0.000 0.797 138 S HN 0.666 nan 8.310 nan 0.000 0.504 139 N N 0.906 119.676 118.700 0.116 0.000 2.171 139 N HA 0.020 4.760 4.740 0.000 0.000 0.184 139 N C 1.627 177.179 175.510 0.071 0.000 1.021 139 N CA 0.818 53.969 53.050 0.169 0.000 0.854 139 N CB 0.089 38.627 38.487 0.085 0.000 0.994 139 N HN 0.263 nan 8.380 nan 0.000 0.426 140 K N -0.909 119.508 120.400 0.027 0.000 2.308 140 K HA 0.192 4.512 4.320 0.000 0.000 0.197 140 K C 1.040 177.633 176.600 -0.013 0.000 1.049 140 K CA 0.620 56.911 56.287 0.007 0.000 0.991 140 K CB 0.837 33.343 32.500 0.010 0.000 0.836 140 K HN 0.227 nan 8.250 nan 0.000 0.500 141 G N 1.683 110.476 108.800 -0.012 0.000 2.234 141 G HA2 -0.246 3.714 3.960 0.000 0.000 0.235 141 G HA3 -0.246 3.714 3.960 0.000 0.000 0.235 141 G C 0.057 174.930 174.900 -0.046 0.000 0.997 141 G CA 0.109 45.197 45.100 -0.021 0.000 0.623 141 G HN 0.301 nan 8.290 nan 0.000 0.514 142 I N -0.337 120.186 120.570 -0.078 0.000 2.771 142 I HA 0.599 4.769 4.170 0.000 0.000 0.291 142 I C -2.168 173.828 176.117 -0.202 0.000 1.527 142 I CA -0.843 60.347 61.300 -0.182 0.000 1.024 142 I CB 2.108 39.945 38.000 -0.271 0.000 1.388 142 I HN 0.056 nan 8.210 nan 0.000 0.447 143 E N 5.013 125.068 120.200 -0.242 0.000 2.263 143 E HA 0.469 4.819 4.350 0.000 0.000 0.268 143 E C -2.166 174.351 176.600 -0.138 0.000 0.884 143 E CA -0.312 56.015 56.400 -0.122 0.000 0.766 143 E CB 1.293 30.978 29.700 -0.024 0.000 1.196 143 E HN 0.402 nan 8.360 nan 0.000 0.416 144 Y N 2.843 123.241 120.300 0.164 0.000 2.387 144 Y HA 0.638 5.188 4.550 0.000 0.000 0.330 144 Y C -0.288 175.831 175.900 0.366 0.000 1.133 144 Y CA -0.615 57.587 58.100 0.170 0.000 1.152 144 Y CB 1.099 39.658 38.460 0.165 0.000 1.215 144 Y HN 0.539 nan 8.280 nan 0.000 0.466 145 W N 3.190 124.711 121.300 0.369 0.000 3.032 145 W HA 0.433 5.093 4.660 0.000 0.000 0.335 145 W C -2.025 174.574 176.519 0.134 0.000 1.154 145 W CA -1.694 55.835 57.345 0.306 0.000 1.204 145 W CB 0.325 29.987 29.460 0.337 0.000 1.416 145 W HN 0.586 nan 8.180 nan 0.000 0.521 146 H N 4.921 124.085 119.070 0.156 0.000 2.476 146 H HA 0.472 5.028 4.556 0.000 0.000 0.328 146 H C -2.498 172.830 175.328 -0.001 0.000 1.073 146 H CA -2.224 53.700 56.048 -0.206 0.000 1.229 146 H CB 2.395 31.545 29.762 -1.020 0.000 1.432 146 H HN 0.195 nan 8.280 nan 0.000 0.477 147 P HA 0.226 nan 4.420 nan 0.000 0.292 147 P C -1.291 175.810 177.300 -0.333 0.000 1.287 147 P CA -0.288 62.599 63.100 -0.354 0.000 0.800 147 P CB 0.606 32.195 31.700 -0.186 0.000 0.945 148 F N 0.741 120.483 119.950 -0.346 0.000 2.665 148 F HA 0.504 5.031 4.527 0.000 0.000 0.308 148 F C -1.486 174.307 175.800 -0.011 0.000 1.112 148 F CA -1.640 56.393 58.000 0.054 0.000 0.972 148 F CB 0.979 40.048 39.000 0.116 0.000 1.295 148 F HN 0.179 nan 8.300 nan 0.000 0.440 149 V N 2.519 122.447 119.914 0.023 0.000 2.530 149 V HA 0.487 4.607 4.120 0.000 0.000 0.282 149 V C 0.237 176.212 176.094 -0.199 0.000 1.048 149 V CA 0.970 63.212 62.300 -0.098 0.000 0.997 149 V CB 0.427 32.316 31.823 0.109 0.000 0.987 149 V HN 1.163 nan 8.190 nan 0.000 0.477 150 D N 3.685 123.914 120.400 -0.286 0.000 2.361 150 D HA 0.410 5.050 4.640 0.000 0.000 0.239 150 D C 1.206 177.492 176.300 -0.023 0.000 1.200 150 D CA 0.385 54.267 54.000 -0.196 0.000 0.915 150 D CB 0.442 41.137 40.800 -0.176 0.000 1.170 150 D HN 1.159 nan 8.370 nan 0.000 0.444 151 E N -1.223 118.989 120.200 0.021 0.000 2.204 151 E HA 0.114 4.464 4.350 0.000 0.000 0.195 151 E C 2.062 178.681 176.600 0.032 0.000 0.990 151 E CA 1.863 58.289 56.400 0.043 0.000 0.821 151 E CB -1.086 28.647 29.700 0.055 0.000 0.750 151 E HN 0.929 nan 8.360 nan 0.000 0.477 152 E N -0.711 119.502 120.200 0.022 0.000 2.502 152 E HA 0.380 4.730 4.350 0.000 0.000 0.194 152 E C 1.864 178.490 176.600 0.044 0.000 1.062 152 E CA 1.019 57.437 56.400 0.029 0.000 0.867 152 E CB -0.796 28.919 29.700 0.025 0.000 0.888 152 E HN 1.499 nan 8.360 nan 0.000 0.510 153 G N -0.084 108.745 108.800 0.048 0.000 2.176 153 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 153 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 153 G C 0.277 175.276 174.900 0.166 0.000 0.979 153 G CA 0.344 45.498 45.100 0.090 0.000 0.641 153 G HN 0.419 nan 8.290 nan 0.000 0.530 154 E N -0.762 119.499 120.200 0.103 0.000 2.280 154 E HA 0.578 4.928 4.350 0.000 0.000 0.264 154 E C -0.221 176.339 176.600 -0.067 0.000 1.064 154 E CA -0.985 55.487 56.400 0.120 0.000 0.900 154 E CB 0.913 30.664 29.700 0.085 0.000 1.123 154 E HN 0.142 nan 8.360 nan 0.000 0.418 155 F N 1.660 121.354 119.950 -0.426 0.000 2.456 155 F HA 0.177 4.704 4.527 0.000 0.000 0.358 155 F C 0.128 175.776 175.800 -0.255 0.000 1.095 155 F CA 0.319 57.959 58.000 -0.601 0.000 1.216 155 F CB 0.593 39.059 39.000 -0.889 0.000 1.125 155 F HN 0.121 nan 8.300 nan 0.000 0.549 156 D N 4.126 123.961 120.400 -0.942 0.000 2.661 156 D HA 0.311 4.951 4.640 0.000 0.000 0.228 156 D C -1.740 174.197 176.300 -0.604 0.000 1.210 156 D CA -0.217 53.361 54.000 -0.703 0.000 0.826 156 D CB 1.817 42.107 40.800 -0.851 0.000 1.542 156 D HN 0.448 nan 8.370 nan 0.000 0.447 157 Y N -0.667 119.465 120.300 -0.280 0.000 2.457 157 Y HA 0.753 5.303 4.550 0.000 0.000 0.343 157 Y C -1.428 174.460 175.900 -0.021 0.000 0.994 157 Y CA -1.008 57.011 58.100 -0.135 0.000 1.031 157 Y CB 1.331 39.654 38.460 -0.228 0.000 1.246 157 Y HN 0.040 nan 8.280 nan 0.000 0.449 158 V N 4.810 124.788 119.914 0.106 0.000 2.876 158 V HA 0.360 4.480 4.120 0.000 0.000 0.312 158 V C -0.250 175.980 176.094 0.228 0.000 1.085 158 V CA -1.133 61.219 62.300 0.086 0.000 0.945 158 V CB 2.528 34.432 31.823 0.136 0.000 1.017 158 V HN 0.934 nan 8.190 nan 0.000 0.428 159 I N 2.953 123.669 120.570 0.242 0.000 2.588 159 I HA 0.196 4.366 4.170 0.000 0.000 0.283 159 I C -1.028 175.387 176.117 0.497 0.000 1.119 159 I CA 0.306 61.858 61.300 0.419 0.000 1.419 159 I CB 0.351 38.533 38.000 0.302 0.000 1.394 159 I HN 0.528 nan 8.210 nan 0.000 0.562 160 F N 9.020 129.133 119.950 0.272 0.000 2.363 160 F HA 0.424 4.951 4.527 0.000 0.000 0.366 160 F C -2.038 173.876 175.800 0.190 0.000 1.083 160 F CA -2.839 55.270 58.000 0.182 0.000 1.176 160 F CB 0.381 39.491 39.000 0.183 0.000 1.432 160 F HN 0.283 nan 8.300 nan 0.000 0.482 161 P HA -0.123 nan 4.420 nan 0.000 0.252 161 P C 0.487 177.887 177.300 0.166 0.000 1.147 161 P CA 0.615 63.783 63.100 0.114 0.000 0.779 161 P CB 0.567 32.275 31.700 0.013 0.000 0.733 162 A N 4.897 127.858 122.820 0.236 0.000 2.076 162 A HA -0.209 4.111 4.320 0.000 0.000 0.220 162 A C 1.615 179.344 177.584 0.241 0.000 1.160 162 A CA 1.569 53.812 52.037 0.343 0.000 0.653 162 A CB -0.661 18.484 19.000 0.242 0.000 0.801 162 A HN 0.576 nan 8.150 nan 0.000 0.455 163 E N 0.228 120.523 120.200 0.158 0.000 2.427 163 E HA -0.036 4.314 4.350 0.000 0.000 0.196 163 E C 1.205 177.870 176.600 0.109 0.000 1.028 163 E CA 1.088 57.588 56.400 0.167 0.000 0.864 163 E CB -0.200 29.570 29.700 0.117 0.000 0.813 163 E HN 0.737 nan 8.360 nan 0.000 0.514 164 E N -0.124 120.088 120.200 0.020 0.000 2.474 164 E HA 0.110 4.460 4.350 0.000 0.000 0.195 164 E C -0.099 176.414 176.600 -0.145 0.000 1.039 164 E CA -0.042 56.302 56.400 -0.095 0.000 0.881 164 E CB 0.315 29.938 29.700 -0.128 0.000 0.970 164 E HN 0.177 nan 8.360 nan 0.000 0.486 165 M N 0.715 120.279 119.600 -0.060 0.000 2.478 165 M HA 0.437 4.917 4.480 0.000 0.000 0.327 165 M C -0.322 175.918 176.300 -0.100 0.000 1.187 165 M CA -0.562 54.693 55.300 -0.075 0.000 1.022 165 M CB 1.154 33.719 32.600 -0.059 0.000 1.629 165 M HN -0.123 nan 8.290 nan 0.000 0.461 166 I N 1.840 122.343 120.570 -0.111 0.000 2.529 166 I HA 0.420 4.591 4.170 0.000 0.000 0.284 166 I C -1.062 175.029 176.117 -0.043 0.000 1.088 166 I CA -0.564 60.709 61.300 -0.045 0.000 1.062 166 I CB 2.036 39.990 38.000 -0.077 0.000 1.218 166 I HN 0.243 nan 8.210 nan 0.000 0.442 167 V N 7.067 126.974 119.914 -0.011 0.000 2.487 167 V HA 0.575 4.695 4.120 0.000 0.000 0.298 167 V C -0.455 175.648 176.094 0.014 0.000 1.028 167 V CA -0.639 61.644 62.300 -0.029 0.000 0.860 167 V CB 2.487 34.270 31.823 -0.067 0.000 0.991 167 V HN 0.404 nan 8.190 nan 0.000 0.427 168 V N 4.821 124.741 119.914 0.009 0.000 2.760 168 V HA 0.891 5.011 4.120 0.000 0.000 0.309 168 V C -0.304 175.800 176.094 0.017 0.000 1.077 168 V CA -0.281 62.031 62.300 0.019 0.000 0.910 168 V CB 1.737 33.573 31.823 0.020 0.000 1.008 168 V HN 0.964 nan 8.190 nan 0.000 0.424 240 G N 0.325 109.255 108.800 0.216 0.000 2.490 240 G HA2 -0.048 3.912 3.960 0.000 0.000 0.214 240 G HA3 -0.048 3.912 3.960 0.000 0.000 0.214 240 G C 0.312 175.312 174.900 0.166 0.000 1.151 240 G CA 0.845 46.048 45.100 0.172 0.000 0.684 240 G HN 0.482 nan 8.290 nan 0.000 0.518 241 R N 0.170 120.782 120.500 0.187 0.000 2.691 241 R HA 1.025 5.365 4.340 0.000 0.000 0.259 241 R C 0.918 177.339 176.300 0.202 0.000 1.048 241 R CA 0.603 56.798 56.100 0.159 0.000 1.086 241 R CB -0.181 30.204 30.300 0.142 0.000 1.166 241 R HN 1.996 nan 8.270 nan 0.000 0.526 242 V N 1.134 121.152 119.914 0.174 0.000 2.788 242 V HA 0.317 4.437 4.120 0.000 0.000 0.307 242 V C -1.238 175.021 176.094 0.275 0.000 1.069 242 V CA -0.673 61.733 62.300 0.178 0.000 1.173 242 V CB 0.319 32.203 31.823 0.102 0.000 0.925 242 V HN 0.854 nan 8.190 nan 0.000 0.492 243 P HA 0.249 nan 4.420 nan 0.000 0.256 243 P C -0.271 177.125 177.300 0.161 0.000 1.384 243 P CA 0.337 63.630 63.100 0.322 0.000 0.879 243 P CB -0.414 31.522 31.700 0.393 0.000 1.403 244 I N -3.419 117.178 120.570 0.045 0.000 2.740 244 I HA 0.568 4.738 4.170 0.000 0.000 0.303 244 I C -0.657 175.373 176.117 -0.145 0.000 1.044 244 I CA -1.861 59.403 61.300 -0.059 0.000 1.064 244 I CB 2.188 40.149 38.000 -0.065 0.000 1.249 244 I HN -0.379 nan 8.210 nan 0.000 0.433 245 I N 5.029 125.531 120.570 -0.113 0.000 2.359 245 I HA 0.405 4.575 4.170 0.000 0.000 0.284 245 I C -2.370 173.587 176.117 -0.266 0.000 1.018 245 I CA -1.932 59.206 61.300 -0.270 0.000 1.173 245 I CB 1.555 39.348 38.000 -0.346 0.000 1.326 245 I HN 0.381 nan 8.210 nan 0.000 0.462 246 P HA 0.195 nan 4.420 nan 0.000 0.282 246 P C -0.947 175.974 177.300 -0.632 0.000 1.262 246 P CA -0.060 62.864 63.100 -0.294 0.000 0.773 246 P CB 0.360 32.018 31.700 -0.070 0.000 0.879 247 F N 2.829 122.564 119.950 -0.359 0.000 2.311 247 F HA 0.331 4.858 4.527 0.000 0.000 0.371 247 F C 1.203 176.840 175.800 -0.272 0.000 1.083 247 F CA -0.702 57.105 58.000 -0.321 0.000 1.113 247 F CB 1.188 39.941 39.000 -0.412 0.000 1.349 247 F HN -0.017 nan 8.300 nan 0.000 0.470 248 K N 1.509 121.865 120.400 -0.075 0.000 2.298 248 K HA 0.059 4.379 4.320 0.000 0.000 0.280 248 K C 0.837 177.422 176.600 -0.025 0.000 1.032 248 K CA -0.249 55.993 56.287 -0.074 0.000 0.958 248 K CB 0.935 33.397 32.500 -0.064 0.000 0.978 248 K HN 0.415 nan 8.250 nan 0.000 0.472 249 N N 2.182 120.869 118.700 -0.021 0.000 2.173 249 N HA -0.090 4.650 4.740 0.000 0.000 0.184 249 N C -0.141 175.385 175.510 0.026 0.000 1.025 249 N CA 1.340 54.397 53.050 0.011 0.000 0.852 249 N CB 0.342 38.846 38.487 0.028 0.000 0.998 249 N HN 0.566 nan 8.380 nan 0.000 0.427 250 N N -1.064 117.655 118.700 0.030 0.000 3.439 250 N HA 0.069 4.809 4.740 0.000 0.000 0.343 250 N C 0.410 175.929 175.510 0.016 0.000 1.597 250 N CA -0.423 52.647 53.050 0.034 0.000 0.733 250 N CB 0.159 38.700 38.487 0.089 0.000 1.973 250 N HN -0.130 nan 8.380 nan 0.000 0.646 251 E N 0.659 120.870 120.200 0.018 0.000 2.076 251 E HA -0.051 4.299 4.350 0.000 0.000 0.190 251 E C 0.558 177.170 176.600 0.019 0.000 0.979 251 E CA 1.421 57.828 56.400 0.011 0.000 0.807 251 E CB -0.016 29.689 29.700 0.008 0.000 0.761 251 E HN 0.519 nan 8.360 nan 0.000 0.454 252 E N -0.104 120.120 120.200 0.039 0.000 2.511 252 E HA 0.079 4.429 4.350 0.000 0.000 0.196 252 E C 0.256 176.867 176.600 0.018 0.000 1.066 252 E CA 0.302 56.723 56.400 0.035 0.000 0.871 252 E CB -0.210 29.526 29.700 0.060 0.000 0.863 252 E HN 0.221 nan 8.360 nan 0.000 0.520 253 M N -0.561 119.050 119.600 0.018 0.000 2.503 253 M HA -0.213 4.267 4.480 0.000 0.000 0.199 253 M C -0.403 175.887 176.300 -0.017 0.000 0.466 253 M CA 0.231 55.528 55.300 -0.004 0.000 0.510 253 M CB -2.024 30.568 32.600 -0.014 0.000 1.858 253 M HN 0.027 nan 8.290 nan 0.000 0.799 254 V N -2.718 117.187 119.914 -0.014 0.000 2.716 254 V HA 0.706 4.826 4.120 0.000 0.000 0.304 254 V C 0.919 176.973 176.094 -0.066 0.000 1.053 254 V CA -0.526 61.722 62.300 -0.086 0.000 0.984 254 V CB 1.773 33.481 31.823 -0.191 0.000 1.021 254 V HN 0.350 nan 8.190 nan 0.000 0.467 255 S N 0.796 116.420 115.700 -0.126 0.000 2.587 255 S HA 0.020 4.490 4.470 0.000 0.000 0.260 255 S C 0.846 175.404 174.600 -0.069 0.000 1.353 255 S CA 0.651 58.805 58.200 -0.076 0.000 0.995 255 S CB 0.405 63.526 63.200 -0.132 0.000 0.912 255 S HN 0.932 nan 8.310 nan 0.000 0.568 256 D N 0.842 121.301 120.400 0.099 0.000 2.178 256 D HA -0.041 4.599 4.640 0.000 0.000 0.202 256 D C 1.655 177.851 176.300 -0.173 0.000 0.974 256 D CA 0.696 54.838 54.000 0.238 0.000 0.841 256 D CB -0.187 40.857 40.800 0.407 0.000 0.953 256 D HN 0.412 nan 8.370 nan 0.000 0.478 257 L N 0.872 121.834 121.223 -0.434 0.000 2.263 257 L HA -0.181 4.159 4.340 0.000 0.000 0.216 257 L C 1.793 178.094 176.870 -0.948 0.000 1.111 257 L CA 1.496 55.754 54.840 -0.969 0.000 0.773 257 L CB -0.269 41.236 42.059 -0.924 0.000 0.906 257 L HN -0.176 nan 8.230 nan 0.000 0.439 258 K N -0.231 119.665 120.400 -0.841 0.000 2.147 258 K HA -0.154 4.166 4.320 0.000 0.000 0.205 258 K C 1.325 177.414 176.600 -0.853 0.000 1.049 258 K CA 1.866 57.608 56.287 -0.908 0.000 0.936 258 K CB -0.421 31.402 32.500 -1.129 0.000 0.722 258 K HN 0.468 nan 8.250 nan 0.000 0.446 259 F N -0.752 118.983 119.950 -0.359 0.000 2.693 259 F HA 0.176 4.703 4.527 0.000 0.000 0.303 259 F C 0.258 176.020 175.800 -0.064 0.000 1.097 259 F CA -0.424 57.476 58.000 -0.167 0.000 1.330 259 F CB 0.177 39.143 39.000 -0.058 0.000 1.067 259 F HN 0.090 nan 8.300 nan 0.000 0.565 260 Y N -2.903 117.407 120.300 0.018 0.000 2.926 260 Y HA 0.355 4.905 4.550 0.000 0.000 0.279 260 Y C 1.354 177.233 175.900 -0.035 0.000 1.035 260 Y CA -1.289 56.811 58.100 -0.001 0.000 1.268 260 Y CB -1.185 37.279 38.460 0.008 0.000 1.392 260 Y HN -0.140 nan 8.280 nan 0.000 0.585 261 K N 1.483 121.759 120.400 -0.207 0.000 2.074 261 K HA -0.217 4.103 4.320 0.000 0.000 0.209 261 K C 0.841 177.424 176.600 -0.029 0.000 1.048 261 K CA 2.261 58.422 56.287 -0.210 0.000 0.926 261 K CB -0.194 32.054 32.500 -0.419 0.000 0.713 261 K HN 0.326 nan 8.250 nan 0.000 0.444 262 D N 0.927 121.316 120.400 -0.019 0.000 2.133 262 D HA -0.191 4.449 4.640 0.000 0.000 0.195 262 D C 1.978 178.331 176.300 0.088 0.000 0.997 262 D CA 1.061 55.080 54.000 0.031 0.000 0.840 262 D CB -0.103 40.708 40.800 0.019 0.000 0.947 262 D HN 0.241 nan 8.370 nan 0.000 0.452 263 L N 0.235 121.526 121.223 0.112 0.000 1.973 263 L HA -0.117 4.223 4.340 0.000 0.000 0.208 263 L C 2.658 179.642 176.870 0.189 0.000 1.073 263 L CA 0.705 55.622 54.840 0.127 0.000 0.746 263 L CB -0.511 41.600 42.059 0.087 0.000 0.891 263 L HN 0.022 nan 8.230 nan 0.000 0.433 264 I N 0.266 120.974 120.570 0.231 0.000 2.143 264 I HA -0.390 3.780 4.170 0.000 0.000 0.245 264 I C 2.196 178.524 176.117 0.353 0.000 1.068 264 I CA 1.529 63.030 61.300 0.335 0.000 1.326 264 I CB -0.526 37.750 38.000 0.460 0.000 1.028 264 I HN 0.343 nan 8.210 nan 0.000 0.412 265 D N 0.619 121.192 120.400 0.287 0.000 2.117 265 D HA -0.151 4.489 4.640 0.000 0.000 0.197 265 D C 1.945 178.368 176.300 0.206 0.000 0.987 265 D CA 1.166 55.316 54.000 0.249 0.000 0.829 265 D CB -0.461 40.449 40.800 0.183 0.000 0.961 265 D HN 0.293 nan 8.370 nan 0.000 0.460 266 N N -0.110 118.697 118.700 0.179 0.000 2.084 266 N HA -0.176 4.564 4.740 0.000 0.000 0.190 266 N C 1.726 177.336 175.510 0.166 0.000 1.030 266 N CA 0.655 53.789 53.050 0.141 0.000 0.849 266 N CB -0.685 37.868 38.487 0.110 0.000 1.012 266 N HN 0.302 nan 8.380 nan 0.000 0.423 267 Y N 1.518 121.868 120.300 0.083 0.000 2.165 267 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 267 Y C 1.641 177.583 175.900 0.071 0.000 1.155 267 Y CA 1.675 59.808 58.100 0.055 0.000 1.164 267 Y CB -0.065 38.437 38.460 0.070 0.000 0.978 267 Y HN 0.059 nan 8.280 nan 0.000 0.513 268 D N -1.078 119.555 120.400 0.388 0.000 2.178 268 D HA -0.140 4.500 4.640 0.000 0.000 0.202 268 D C 2.305 178.732 176.300 0.211 0.000 0.974 268 D CA 1.496 55.718 54.000 0.369 0.000 0.841 268 D CB -0.226 40.761 40.800 0.311 0.000 0.953 268 D HN 0.269 nan 8.370 nan 0.000 0.478 269 S N 0.101 115.895 115.700 0.156 0.000 2.357 269 S HA -0.033 4.437 4.470 0.000 0.000 0.221 269 S C 2.165 176.809 174.600 0.073 0.000 1.031 269 S CA 0.371 58.632 58.200 0.102 0.000 0.982 269 S CB -0.043 63.209 63.200 0.086 0.000 0.853 269 S HN 0.234 nan 8.310 nan 0.000 0.458 270 I N 1.782 122.379 120.570 0.046 0.000 2.099 270 I HA -0.221 3.950 4.170 0.000 0.000 0.239 270 I C 2.539 178.671 176.117 0.025 0.000 1.066 270 I CA 1.430 62.733 61.300 0.005 0.000 1.324 270 I CB -0.956 37.005 38.000 -0.065 0.000 1.037 270 I HN 0.304 nan 8.210 nan 0.000 0.401 271 T N -0.197 114.380 114.554 0.039 0.000 2.759 271 T HA -0.162 4.188 4.350 0.000 0.000 0.269 271 T C 2.023 176.788 174.700 0.107 0.000 1.042 271 T CA 1.739 63.895 62.100 0.093 0.000 1.140 271 T CB -0.288 68.727 68.868 0.244 0.000 0.864 271 T HN 0.273 nan 8.240 nan 0.000 0.455 272 S N 1.288 117.050 115.700 0.105 0.000 2.371 272 S HA -0.041 4.429 4.470 0.000 0.000 0.224 272 S C 2.534 177.178 174.600 0.073 0.000 1.029 272 S CA 0.824 59.072 58.200 0.080 0.000 0.978 272 S CB -0.371 62.871 63.200 0.071 0.000 0.833 272 S HN 0.453 nan 8.310 nan 0.000 0.466 273 S N 1.521 117.260 115.700 0.065 0.000 2.365 273 S HA -0.137 4.333 4.470 0.000 0.000 0.225 273 S C 2.110 176.748 174.600 0.063 0.000 1.039 273 S CA 1.738 59.970 58.200 0.054 0.000 1.033 273 S CB -0.764 62.460 63.200 0.040 0.000 0.887 273 S HN 0.576 nan 8.310 nan 0.000 0.447 274 T N 2.102 116.702 114.554 0.077 0.000 2.833 274 T HA 0.023 4.373 4.350 0.000 0.000 0.269 274 T C 1.760 176.596 174.700 0.226 0.000 1.054 274 T CA 0.922 63.090 62.100 0.114 0.000 1.135 274 T CB -0.193 68.751 68.868 0.128 0.000 0.869 274 T HN 0.213 nan 8.240 nan 0.000 0.466 275 M N 1.090 120.801 119.600 0.185 0.000 2.254 275 M HA -0.030 4.451 4.480 0.000 0.000 0.265 275 M C 1.612 178.015 176.300 0.171 0.000 1.066 275 M CA 1.193 56.608 55.300 0.191 0.000 1.123 275 M CB -0.875 31.777 32.600 0.086 0.000 1.388 275 M HN 0.132 nan 8.290 nan 0.000 0.425 276 D N -0.019 120.449 120.400 0.114 0.000 2.117 276 D HA -0.083 4.557 4.640 0.000 0.000 0.198 276 D C 2.085 178.441 176.300 0.094 0.000 0.982 276 D CA 1.161 55.214 54.000 0.088 0.000 0.828 276 D CB -0.144 40.692 40.800 0.058 0.000 0.967 276 D HN 0.176 nan 8.370 nan 0.000 0.464 277 S N -0.118 115.627 115.700 0.075 0.000 2.359 277 S HA -0.146 4.324 4.470 0.000 0.000 0.224 277 S C 1.824 176.434 174.600 0.016 0.000 1.035 277 S CA 0.717 58.925 58.200 0.014 0.000 1.018 277 S CB -0.441 62.715 63.200 -0.073 0.000 0.876 277 S HN 0.237 nan 8.310 nan 0.000 0.448 278 F N 1.193 121.158 119.950 0.024 0.000 2.216 278 F HA -0.099 4.428 4.527 0.000 0.000 0.300 278 F C 2.847 178.695 175.800 0.079 0.000 1.085 278 F CA 1.103 59.116 58.000 0.021 0.000 1.326 278 F CB -0.302 38.689 39.000 -0.016 0.000 1.027 278 F HN 0.162 nan 8.300 nan 0.000 0.497 279 S N -0.409 115.436 115.700 0.241 0.000 2.371 279 S HA -0.151 4.319 4.470 0.000 0.000 0.224 279 S C 1.729 176.404 174.600 0.125 0.000 1.029 279 S CA 1.359 59.652 58.200 0.156 0.000 0.978 279 S CB -0.272 62.988 63.200 0.101 0.000 0.833 279 S HN 0.283 nan 8.310 nan 0.000 0.466 280 D N 0.466 120.930 120.400 0.107 0.000 2.183 280 D HA -0.055 4.585 4.640 0.000 0.000 0.203 280 D C 1.525 177.864 176.300 0.065 0.000 0.969 280 D CA 0.533 54.571 54.000 0.062 0.000 0.842 280 D CB -0.459 40.365 40.800 0.040 0.000 0.957 280 D HN 0.443 nan 8.370 nan 0.000 0.484 281 F N 2.084 122.013 119.950 -0.035 0.000 2.192 281 F HA -0.251 4.276 4.527 0.000 0.000 0.301 281 F C 2.202 177.981 175.800 -0.036 0.000 1.079 281 F CA 1.368 59.335 58.000 -0.055 0.000 1.303 281 F CB 0.109 39.061 39.000 -0.079 0.000 1.024 281 F HN -0.148 nan 8.300 nan 0.000 0.494 282 Q N -0.185 119.645 119.800 0.051 0.000 2.079 282 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 282 Q C 0.722 176.654 176.000 -0.114 0.000 0.974 282 Q CA 0.885 56.675 55.803 -0.022 0.000 0.840 282 Q CB -0.564 28.208 28.738 0.057 0.000 0.898 282 Q HN 0.428 nan 8.270 nan 0.000 0.430 283 Q N 1.217 120.961 119.800 -0.092 0.000 2.402 283 Q HA 0.210 4.550 4.340 0.000 0.000 0.238 283 Q C -0.407 175.488 176.000 -0.176 0.000 1.126 283 Q CA -0.030 55.713 55.803 -0.100 0.000 0.904 283 Q CB 0.044 28.749 28.738 -0.055 0.000 1.357 283 Q HN 0.290 nan 8.270 nan 0.000 0.491 284 I N 2.016 122.445 120.570 -0.235 0.000 2.496 284 I HA 0.057 4.227 4.170 0.000 0.000 0.285 284 I C 0.235 176.110 176.117 -0.403 0.000 1.080 284 I CA -0.285 60.783 61.300 -0.386 0.000 1.404 284 I CB 0.861 38.553 38.000 -0.514 0.000 1.403 284 I HN 0.079 nan 8.210 nan 0.000 0.539 285 V N 7.714 127.409 119.914 -0.365 0.000 2.350 285 V HA 0.250 4.370 4.120 0.000 0.000 0.276 285 V C -0.540 175.390 176.094 -0.273 0.000 1.028 285 V CA -0.470 61.689 62.300 -0.236 0.000 0.860 285 V CB 0.683 32.432 31.823 -0.122 0.000 0.990 285 V HN 0.375 nan 8.190 nan 0.000 0.453 286 Y N 3.506 123.794 120.300 -0.020 0.000 2.313 286 Y HA 0.478 5.028 4.550 0.000 0.000 0.332 286 Y C 0.307 176.172 175.900 -0.060 0.000 1.071 286 Y CA -0.619 57.474 58.100 -0.013 0.000 1.169 286 Y CB 1.494 39.991 38.460 0.061 0.000 1.192 286 Y HN 0.317 nan 8.280 nan 0.000 0.487 287 V N 5.832 125.804 119.914 0.096 0.000 2.350 287 V HA 0.236 4.356 4.120 0.000 0.000 0.276 287 V C -0.220 175.883 176.094 0.016 0.000 1.028 287 V CA -0.743 61.571 62.300 0.023 0.000 0.860 287 V CB 0.879 32.708 31.823 0.009 0.000 0.990 287 V HN 0.598 nan 8.190 nan 0.000 0.453 288 L N 5.806 126.996 121.223 -0.055 0.000 2.287 288 L HA 0.478 4.818 4.340 0.000 0.000 0.280 288 L C 0.621 177.486 176.870 -0.009 0.000 1.055 288 L CA -0.276 54.520 54.840 -0.074 0.000 0.863 288 L CB 0.702 42.587 42.059 -0.290 0.000 1.245 288 L HN 0.713 nan 8.230 nan 0.000 0.432 289 K N 1.517 121.937 120.400 0.035 0.000 2.248 289 K HA 0.499 4.819 4.320 0.000 0.000 0.281 289 K C 0.762 177.403 176.600 0.068 0.000 1.054 289 K CA 0.275 56.588 56.287 0.042 0.000 0.903 289 K CB 0.393 32.913 32.500 0.034 0.000 1.077 289 K HN 0.775 nan 8.250 nan 0.000 0.474 290 N N 1.007 119.745 118.700 0.063 0.000 2.667 290 N HA -0.178 4.562 4.740 0.000 0.000 0.263 290 N C -0.134 175.436 175.510 0.100 0.000 1.038 290 N CA 1.155 54.243 53.050 0.063 0.000 0.749 290 N CB -2.295 36.214 38.487 0.036 0.000 0.892 290 N HN 1.338 nan 8.380 nan 0.000 0.546 291 Y N 0.198 120.488 120.300 -0.017 0.000 2.526 291 Y HA 0.358 4.908 4.550 0.000 0.000 0.330 291 Y C 1.288 177.187 175.900 -0.001 0.000 1.156 291 Y CA 0.462 58.554 58.100 -0.013 0.000 1.419 291 Y CB 0.821 39.253 38.460 -0.046 0.000 1.250 291 Y HN 0.547 nan 8.280 nan 0.000 0.540 292 D N 3.202 123.315 120.400 -0.479 0.000 2.097 292 D HA 0.009 4.649 4.640 0.000 0.000 0.197 292 D C 0.839 176.788 176.300 -0.585 0.000 0.984 292 D CA 1.321 55.071 54.000 -0.418 0.000 0.826 292 D CB -0.239 40.419 40.800 -0.237 0.000 0.973 292 D HN 0.774 nan 8.370 nan 0.000 0.460 293 G N -1.398 106.744 108.800 -1.096 0.000 2.483 293 G HA2 0.377 4.337 3.960 0.000 0.000 0.248 293 G HA3 0.377 4.337 3.960 0.000 0.000 0.248 293 G C 0.700 175.377 174.900 -0.372 0.000 1.248 293 G CA 0.357 45.079 45.100 -0.630 0.000 0.838 293 G HN 0.356 nan 8.290 nan 0.000 0.566 294 E N 0.531 120.654 120.200 -0.129 0.000 2.086 294 E HA 0.061 4.411 4.350 0.000 0.000 0.190 294 E C 1.541 178.175 176.600 0.057 0.000 0.975 294 E CA 0.814 57.198 56.400 -0.026 0.000 0.813 294 E CB -1.197 28.490 29.700 -0.023 0.000 0.768 294 E HN 1.074 nan 8.360 nan 0.000 0.457 295 N N 2.046 120.788 118.700 0.069 0.000 2.513 295 N HA 0.300 5.041 4.740 0.000 0.000 0.268 295 N C -1.422 174.199 175.510 0.185 0.000 1.180 295 N CA -0.559 52.553 53.050 0.105 0.000 0.948 295 N CB 0.279 38.815 38.487 0.083 0.000 1.083 295 N HN 0.168 nan 8.380 nan 0.000 0.455 296 P HA 0.058 nan 4.420 nan 0.000 0.224 296 P C 1.852 179.248 177.300 0.160 0.000 1.157 296 P CA 1.442 64.624 63.100 0.136 0.000 0.799 296 P CB 0.163 31.906 31.700 0.072 0.000 0.809 297 K N 0.577 121.056 120.400 0.131 0.000 2.026 297 K HA -0.163 4.157 4.320 0.000 0.000 0.208 297 K C 2.293 178.982 176.600 0.148 0.000 1.048 297 K CA 2.270 58.629 56.287 0.121 0.000 0.929 297 K CB -2.051 30.500 32.500 0.086 0.000 0.713 297 K HN 0.303 nan 8.250 nan 0.000 0.439 298 E N 0.223 120.521 120.200 0.162 0.000 2.114 298 E HA -0.195 4.156 4.350 0.000 0.000 0.199 298 E C 1.857 178.577 176.600 0.200 0.000 1.008 298 E CA 1.697 58.196 56.400 0.166 0.000 0.810 298 E CB -0.917 28.881 29.700 0.163 0.000 0.739 298 E HN 0.729 nan 8.360 nan 0.000 0.456 299 F N 2.114 122.135 119.950 0.118 0.000 2.031 299 F HA -0.179 4.348 4.527 0.000 0.000 0.295 299 F C 2.737 178.525 175.800 -0.021 0.000 1.133 299 F CA 3.091 61.111 58.000 0.034 0.000 1.188 299 F CB -0.588 38.333 39.000 -0.132 0.000 0.974 299 F HN 0.237 nan 8.300 nan 0.000 0.473 300 T N 0.263 114.825 114.554 0.014 0.000 2.788 300 T HA -0.118 4.232 4.350 0.000 0.000 0.268 300 T C 2.131 176.751 174.700 -0.133 0.000 1.044 300 T CA 1.176 63.206 62.100 -0.116 0.000 1.139 300 T CB -1.071 67.847 68.868 0.084 0.000 0.867 300 T HN 0.380 nan 8.240 nan 0.000 0.454 301 A N 1.928 124.752 122.820 0.006 0.000 1.872 301 A HA -0.017 4.303 4.320 0.000 0.000 0.214 301 A C 2.232 179.888 177.584 0.121 0.000 1.187 301 A CA 1.448 53.567 52.037 0.135 0.000 0.614 301 A CB -0.934 18.172 19.000 0.176 0.000 0.826 301 A HN 0.569 nan 8.150 nan 0.000 0.442 302 N N -0.884 117.840 118.700 0.039 0.000 2.309 302 N HA -0.104 4.636 4.740 0.000 0.000 0.182 302 N C 1.635 177.119 175.510 -0.042 0.000 1.018 302 N CA 1.008 54.099 53.050 0.069 0.000 0.876 302 N CB -0.066 38.441 38.487 0.033 0.000 0.972 302 N HN 0.429 nan 8.380 nan 0.000 0.434 303 L N 0.612 121.668 121.223 -0.277 0.000 2.162 303 L HA 0.092 4.432 4.340 0.000 0.000 0.205 303 L C 2.090 178.799 176.870 -0.268 0.000 1.086 303 L CA 1.329 55.953 54.840 -0.360 0.000 0.778 303 L CB -0.273 41.347 42.059 -0.730 0.000 0.928 303 L HN -0.074 nan 8.230 nan 0.000 0.446 304 R N -2.099 118.223 120.500 -0.296 0.000 2.119 304 R HA -0.073 4.267 4.340 0.000 0.000 0.222 304 R C 1.539 177.518 176.300 -0.535 0.000 1.088 304 R CA 1.662 57.512 56.100 -0.416 0.000 0.984 304 R CB -0.118 29.877 30.300 -0.509 0.000 0.884 304 R HN 0.495 nan 8.270 nan 0.000 0.447 305 Y N -1.852 118.354 120.300 -0.155 0.000 2.462 305 Y HA 0.243 4.793 4.550 0.000 0.000 0.253 305 Y C 0.360 175.947 175.900 -0.521 0.000 1.095 305 Y CA -0.307 57.620 58.100 -0.288 0.000 1.283 305 Y CB 0.677 38.962 38.460 -0.292 0.000 1.138 305 Y HN -0.009 nan 8.280 nan 0.000 0.522 306 H N -1.845 117.255 119.070 0.050 0.000 2.797 306 H HA 0.423 4.979 4.556 0.000 0.000 0.372 306 H C 0.757 176.060 175.328 -0.041 0.000 1.168 306 H CA 0.246 56.300 56.048 0.010 0.000 1.163 306 H CB 1.758 31.528 29.762 0.013 0.000 1.778 306 H HN 0.091 nan 8.280 nan 0.000 0.551 307 S N 1.305 117.059 115.700 0.090 0.000 2.515 307 S HA 0.096 4.566 4.470 0.000 0.000 0.231 307 S C 0.991 175.592 174.600 0.001 0.000 0.987 307 S CA 0.365 58.577 58.200 0.020 0.000 0.936 307 S CB -0.079 63.136 63.200 0.025 0.000 0.766 307 S HN 0.236 nan 8.310 nan 0.000 0.528 308 V N 1.731 121.658 119.914 0.022 0.000 2.607 308 V HA 0.519 4.639 4.120 0.000 0.000 0.289 308 V C -0.191 175.884 176.094 -0.031 0.000 1.053 308 V CA -0.541 61.760 62.300 0.003 0.000 0.996 308 V CB 1.334 33.163 31.823 0.009 0.000 0.995 308 V HN 0.400 nan 8.190 nan 0.000 0.476 309 I N 3.237 123.806 120.570 -0.002 0.000 2.447 309 I HA 0.521 4.691 4.170 0.000 0.000 0.287 309 I C 0.277 176.459 176.117 0.110 0.000 1.023 309 I CA -0.570 60.763 61.300 0.055 0.000 1.083 309 I CB 1.700 39.736 38.000 0.060 0.000 1.245 309 I HN 0.724 nan 8.210 nan 0.000 0.434 310 K N 5.578 126.068 120.400 0.151 0.000 2.227 310 K HA 0.758 5.078 4.320 0.000 0.000 0.280 310 K C -0.940 175.732 176.600 0.121 0.000 1.041 310 K CA -0.365 55.978 56.287 0.095 0.000 0.905 310 K CB 1.555 34.074 32.500 0.031 0.000 1.068 310 K HN 0.410 nan 8.250 nan 0.000 0.470 311 V N 2.282 122.242 119.914 0.077 0.000 2.686 311 V HA 0.605 4.725 4.120 0.000 0.000 0.306 311 V C 0.193 176.301 176.094 0.022 0.000 1.065 311 V CA -0.240 62.106 62.300 0.077 0.000 0.894 311 V CB 1.906 33.797 31.823 0.113 0.000 1.004 311 V HN 1.177 nan 8.190 nan 0.000 0.424 312 S N 3.116 118.815 115.700 -0.002 0.000 2.795 312 S HA 0.989 5.459 4.470 0.000 0.000 0.308 312 S C 0.624 175.225 174.600 0.001 0.000 1.098 312 S CA 0.145 58.339 58.200 -0.011 0.000 0.934 312 S CB 1.454 64.631 63.200 -0.038 0.000 1.300 312 S HN 2.212 nan 8.310 nan 0.000 0.566 313 G N 0.914 109.711 108.800 -0.004 0.000 2.556 313 G HA2 -0.222 3.738 3.960 0.000 0.000 0.283 313 G HA3 -0.222 3.738 3.960 0.000 0.000 0.283 313 G C -0.318 174.587 174.900 0.008 0.000 1.177 313 G CA 0.541 45.642 45.100 0.002 0.000 0.978 313 G HN 0.807 nan 8.290 nan 0.000 0.554 314 D N 1.523 121.930 120.400 0.012 0.000 2.535 314 D HA 0.357 4.997 4.640 0.000 0.000 0.229 314 D C 1.425 177.738 176.300 0.021 0.000 1.238 314 D CA 0.746 54.755 54.000 0.014 0.000 0.824 314 D CB 0.359 41.166 40.800 0.011 0.000 1.045 314 D HN 0.626 nan 8.370 nan 0.000 0.500 315 G N 0.340 109.157 108.800 0.028 0.000 2.608 315 G HA2 0.504 4.464 3.960 0.000 0.000 0.212 315 G HA3 0.504 4.464 3.960 0.000 0.000 0.212 315 G C 0.513 175.440 174.900 0.044 0.000 1.572 315 G CA 0.454 45.576 45.100 0.037 0.000 1.064 315 G HN 0.338 nan 8.290 nan 0.000 0.556 316 G N -3.373 105.463 108.800 0.059 0.000 2.333 316 G HA2 0.448 4.408 3.960 0.000 0.000 0.288 316 G HA3 0.448 4.408 3.960 0.000 0.000 0.288 316 G C -2.001 172.946 174.900 0.079 0.000 1.286 316 G CA 0.038 45.178 45.100 0.067 0.000 0.865 316 G HN 1.181 nan 8.290 nan 0.000 0.506 317 V N 1.565 121.530 119.914 0.085 0.000 2.443 317 V HA 0.497 4.617 4.120 0.000 0.000 0.293 317 V C -1.161 174.991 176.094 0.097 0.000 1.021 317 V CA -0.866 61.499 62.300 0.108 0.000 0.848 317 V CB 1.565 33.478 31.823 0.150 0.000 0.998 317 V HN 0.643 nan 8.190 nan 0.000 0.424 318 D N 2.808 123.255 120.400 0.078 0.000 2.163 318 D HA 0.546 5.186 4.640 0.000 0.000 0.248 318 D C 0.136 176.460 176.300 0.040 0.000 1.035 318 D CA -0.017 54.012 54.000 0.048 0.000 0.872 318 D CB 2.420 43.233 40.800 0.022 0.000 1.183 318 D HN 0.664 nan 8.370 nan 0.000 0.445 319 T N -0.731 113.815 114.554 -0.013 0.000 2.823 319 T HA 0.631 4.981 4.350 0.000 0.000 0.279 319 T C -0.023 174.606 174.700 -0.119 0.000 0.998 319 T CA -0.883 61.149 62.100 -0.114 0.000 0.994 319 T CB 0.875 69.634 68.868 -0.182 0.000 0.960 319 T HN 0.156 nan 8.240 nan 0.000 0.448 320 L N 2.843 123.975 121.223 -0.153 0.000 2.287 320 L HA 0.626 4.966 4.340 0.000 0.000 0.287 320 L C 0.422 177.189 176.870 -0.171 0.000 1.022 320 L CA -0.867 53.900 54.840 -0.122 0.000 0.814 320 L CB 1.607 43.612 42.059 -0.090 0.000 1.217 320 L HN 0.596 nan 8.230 nan 0.000 0.420 321 R N 1.975 122.386 120.500 -0.147 0.000 2.670 321 R HA 0.685 5.025 4.340 0.000 0.000 0.289 321 R C -0.411 175.844 176.300 -0.075 0.000 0.965 321 R CA -0.599 55.386 56.100 -0.193 0.000 0.899 321 R CB 2.043 32.175 30.300 -0.280 0.000 1.173 321 R HN 0.742 nan 8.270 nan 0.000 0.456 322 A N 2.561 125.354 122.820 -0.045 0.000 2.565 322 A HA -0.010 4.310 4.320 0.000 0.000 0.237 322 A C -0.094 177.566 177.584 0.127 0.000 1.053 322 A CA 0.335 52.400 52.037 0.045 0.000 0.755 322 A CB 0.157 19.197 19.000 0.067 0.000 0.980 322 A HN 0.796 nan 8.150 nan 0.000 0.506 323 E N 1.431 121.660 120.200 0.048 0.000 2.301 323 E HA 0.476 4.826 4.350 0.000 0.000 0.275 323 E C -0.991 175.578 176.600 -0.053 0.000 1.030 323 E CA -0.383 56.026 56.400 0.015 0.000 0.852 323 E CB 0.569 30.264 29.700 -0.007 0.000 1.060 323 E HN 0.572 nan 8.360 nan 0.000 0.401 324 I N 6.247 126.723 120.570 -0.156 0.000 2.328 324 I HA 0.235 4.405 4.170 0.000 0.000 0.287 324 I C -1.816 174.177 176.117 -0.208 0.000 1.012 324 I CA -1.943 59.185 61.300 -0.287 0.000 1.195 324 I CB 1.482 39.095 38.000 -0.646 0.000 1.350 324 I HN 0.392 nan 8.210 nan 0.000 0.464 325 P HA 0.127 nan 4.420 nan 0.000 0.214 325 P C 0.970 178.232 177.300 -0.063 0.000 1.807 325 P CA -0.072 62.980 63.100 -0.079 0.000 0.921 325 P CB 0.478 32.150 31.700 -0.047 0.000 1.835 326 V N 0.150 120.014 119.914 -0.083 0.000 2.407 326 V HA -0.192 3.928 4.120 0.000 0.000 0.248 326 V C 2.157 178.244 176.094 -0.012 0.000 1.055 326 V CA 1.936 64.224 62.300 -0.020 0.000 1.049 326 V CB -0.610 31.213 31.823 -0.001 0.000 0.662 326 V HN 0.235 nan 8.190 nan 0.000 0.455 327 D N 0.081 120.465 120.400 -0.027 0.000 2.077 327 D HA -0.099 4.541 4.640 0.000 0.000 0.196 327 D C 2.442 178.733 176.300 -0.016 0.000 0.986 327 D CA 1.799 55.788 54.000 -0.018 0.000 0.829 327 D CB -0.207 40.580 40.800 -0.022 0.000 0.983 327 D HN 0.422 nan 8.370 nan 0.000 0.453 328 S N 1.241 116.928 115.700 -0.020 0.000 2.359 328 S HA -0.185 4.285 4.470 0.000 0.000 0.224 328 S C 2.195 176.782 174.600 -0.021 0.000 1.035 328 S CA 1.335 59.524 58.200 -0.018 0.000 1.018 328 S CB -0.454 62.735 63.200 -0.019 0.000 0.876 328 S HN 0.369 nan 8.310 nan 0.000 0.448 329 A N 2.141 124.947 122.820 -0.023 0.000 1.873 329 A HA -0.059 4.261 4.320 0.000 0.000 0.218 329 A C 2.460 180.019 177.584 -0.041 0.000 1.193 329 A CA 2.161 54.179 52.037 -0.032 0.000 0.629 329 A CB -1.431 17.557 19.000 -0.019 0.000 0.826 329 A HN 0.593 nan 8.150 nan 0.000 0.447 330 A N -0.544 122.263 122.820 -0.021 0.000 1.908 330 A HA -0.202 4.118 4.320 0.000 0.000 0.218 330 A C 2.136 179.711 177.584 -0.014 0.000 1.181 330 A CA 2.249 54.278 52.037 -0.015 0.000 0.627 330 A CB -0.480 18.523 19.000 0.006 0.000 0.818 330 A HN 0.600 nan 8.150 nan 0.000 0.445 331 K N -0.536 119.856 120.400 -0.012 0.000 2.057 331 K HA -0.208 4.112 4.320 0.000 0.000 0.207 331 K C 2.031 178.624 176.600 -0.012 0.000 1.049 331 K CA 1.767 58.049 56.287 -0.008 0.000 0.931 331 K CB -0.104 32.392 32.500 -0.007 0.000 0.714 331 K HN 0.432 nan 8.250 nan 0.000 0.440 332 E N 0.712 120.898 120.200 -0.024 0.000 2.046 332 E HA -0.094 4.256 4.350 0.000 0.000 0.190 332 E C 1.881 178.457 176.600 -0.040 0.000 0.982 332 E CA 1.113 57.497 56.400 -0.027 0.000 0.800 332 E CB -0.224 29.457 29.700 -0.031 0.000 0.756 332 E HN 0.302 nan 8.360 nan 0.000 0.449 333 L N 0.759 121.929 121.223 -0.087 0.000 2.081 333 L HA -0.243 4.097 4.340 0.000 0.000 0.212 333 L C 2.609 179.475 176.870 -0.007 0.000 1.080 333 L CA 1.895 56.642 54.840 -0.155 0.000 0.754 333 L CB -0.454 41.445 42.059 -0.267 0.000 0.893 333 L HN 0.337 nan 8.230 nan 0.000 0.433 334 E N 0.304 120.514 120.200 0.016 0.000 2.058 334 E HA -0.298 4.052 4.350 0.000 0.000 0.194 334 E C 2.380 179.013 176.600 0.054 0.000 0.997 334 E CA 1.490 57.922 56.400 0.053 0.000 0.801 334 E CB -0.051 29.668 29.700 0.032 0.000 0.746 334 E HN 0.302 nan 8.360 nan 0.000 0.450 335 R N 0.258 120.776 120.500 0.030 0.000 2.073 335 R HA -0.076 4.264 4.340 0.000 0.000 0.229 335 R C 2.436 178.754 176.300 0.031 0.000 1.120 335 R CA 1.231 57.345 56.100 0.022 0.000 0.967 335 R CB -0.282 30.024 30.300 0.010 0.000 0.862 335 R HN 0.260 nan 8.270 nan 0.000 0.436 336 I N 1.182 121.780 120.570 0.046 0.000 2.151 336 I HA -0.353 3.817 4.170 0.000 0.000 0.243 336 I C 2.826 178.971 176.117 0.047 0.000 1.080 336 I CA 1.562 62.903 61.300 0.069 0.000 1.339 336 I CB -0.359 37.722 38.000 0.134 0.000 1.039 336 I HN 0.374 nan 8.210 nan 0.000 0.409 337 Q N 0.348 120.215 119.800 0.111 0.000 2.135 337 Q HA -0.300 4.040 4.340 0.000 0.000 0.204 337 Q C 1.764 177.779 176.000 0.025 0.000 0.981 337 Q CA 2.372 58.191 55.803 0.025 0.000 0.856 337 Q CB -0.120 28.747 28.738 0.214 0.000 0.902 337 Q HN 0.592 nan 8.270 nan 0.000 0.425 338 D N -0.283 120.146 120.400 0.050 0.000 2.097 338 D HA -0.166 4.474 4.640 0.000 0.000 0.197 338 D C 1.470 177.775 176.300 0.008 0.000 0.984 338 D CA 1.536 55.560 54.000 0.040 0.000 0.826 338 D CB 0.098 40.902 40.800 0.006 0.000 0.973 338 D HN 0.282 nan 8.370 nan 0.000 0.460 339 E N -0.312 119.875 120.200 -0.022 0.000 2.031 339 E HA -0.156 4.194 4.350 0.000 0.000 0.193 339 E C 2.048 178.584 176.600 -0.107 0.000 0.994 339 E CA 0.506 56.878 56.400 -0.046 0.000 0.800 339 E CB -0.209 29.476 29.700 -0.025 0.000 0.752 339 E HN 0.178 nan 8.360 nan 0.000 0.447 340 L N 0.656 121.778 121.223 -0.168 0.000 2.064 340 L HA -0.305 4.035 4.340 0.000 0.000 0.234 340 L C 2.166 178.750 176.870 -0.475 0.000 1.103 340 L CA 1.978 56.609 54.840 -0.348 0.000 0.824 340 L CB -1.211 40.500 42.059 -0.580 0.000 0.919 340 L HN 0.262 nan 8.230 nan 0.000 0.447 341 Y N -0.776 119.289 120.300 -0.393 0.000 2.256 341 Y HA -0.272 4.278 4.550 0.000 0.000 0.288 341 Y C 2.565 178.219 175.900 -0.410 0.000 1.155 341 Y CA 1.802 59.635 58.100 -0.445 0.000 1.203 341 Y CB -0.186 38.118 38.460 -0.259 0.000 0.980 341 Y HN 0.275 nan 8.280 nan 0.000 0.530 342 K N -0.755 119.563 120.400 -0.136 0.000 2.021 342 K HA -0.083 4.237 4.320 0.000 0.000 0.205 342 K C 2.298 178.802 176.600 -0.159 0.000 1.047 342 K CA 1.263 57.473 56.287 -0.128 0.000 0.943 342 K CB -0.183 32.268 32.500 -0.081 0.000 0.725 342 K HN 0.028 nan 8.250 nan 0.000 0.439 343 S N 0.858 116.470 115.700 -0.147 0.000 2.400 343 S HA -0.152 4.318 4.470 0.000 0.000 0.232 343 S C 1.829 176.377 174.600 -0.087 0.000 1.025 343 S CA 1.351 59.508 58.200 -0.072 0.000 0.993 343 S CB -0.126 63.079 63.200 0.008 0.000 0.808 343 S HN 0.415 nan 8.310 nan 0.000 0.478 344 A N 0.145 122.737 122.820 -0.380 0.000 2.238 344 A HA 0.213 4.533 4.320 0.000 0.000 0.208 344 A C 0.672 177.995 177.584 -0.435 0.000 1.177 344 A CA -0.008 51.674 52.037 -0.593 0.000 0.804 344 A CB -0.348 17.610 19.000 -1.737 0.000 0.823 344 A HN 0.421 nan 8.150 nan 0.000 0.482 345 Q N -1.310 118.305 119.800 -0.308 0.000 2.417 345 Q HA -0.214 4.126 4.340 0.000 0.000 0.350 345 Q C 0.227 176.061 176.000 -0.277 0.000 1.364 345 Q CA 0.351 56.013 55.803 -0.236 0.000 1.024 345 Q CB -1.600 27.040 28.738 -0.163 0.000 1.235 345 Q HN 0.851 nan 8.270 nan 0.000 0.388 346 A N -0.518 122.097 122.820 -0.342 0.000 2.282 346 A HA 0.841 5.161 4.320 0.000 0.000 0.324 346 A C -0.418 177.077 177.584 -0.147 0.000 1.119 346 A CA -0.542 51.335 52.037 -0.266 0.000 0.880 346 A CB 1.549 20.286 19.000 -0.438 0.000 1.294 346 A HN 0.171 nan 8.150 nan 0.000 0.493 347 V N 1.112 120.942 119.914 -0.139 0.000 2.513 347 V HA 0.381 4.501 4.120 0.000 0.000 0.299 347 V C -1.045 174.982 176.094 -0.112 0.000 1.035 347 V CA -0.340 61.783 62.300 -0.295 0.000 0.889 347 V CB 1.704 33.104 31.823 -0.706 0.000 0.988 347 V HN 0.890 nan 8.190 nan 0.000 0.440 348 D N 3.702 123.912 120.400 -0.317 0.000 2.472 348 D HA 0.232 4.872 4.640 0.000 0.000 0.234 348 D C 0.436 176.586 176.300 -0.251 0.000 1.088 348 D CA -0.410 53.316 54.000 -0.458 0.000 0.882 348 D CB 0.625 40.739 40.800 -1.143 0.000 1.037 348 D HN 0.700 nan 8.370 nan 0.000 0.520 349 N N 1.837 120.471 118.700 -0.110 0.000 2.378 349 N HA 0.032 4.772 4.740 0.000 0.000 0.243 349 N C -0.077 175.416 175.510 -0.028 0.000 1.137 349 N CA -0.555 52.462 53.050 -0.055 0.000 0.862 349 N CB 0.367 38.856 38.487 0.004 0.000 1.116 349 N HN 0.032 nan 8.380 nan 0.000 0.499 350 S N 2.468 118.137 115.700 -0.051 0.000 2.560 350 S HA 0.077 4.547 4.470 0.000 0.000 0.276 350 S C -1.813 172.771 174.600 -0.026 0.000 1.350 350 S CA -0.508 57.676 58.200 -0.026 0.000 1.024 350 S CB 0.163 63.341 63.200 -0.037 0.000 0.864 350 S HN 0.365 nan 8.310 nan 0.000 0.536 351 P HA 0.324 nan 4.420 nan 0.000 0.284 351 P C -0.715 176.577 177.300 -0.014 0.000 1.253 351 P CA -0.494 62.603 63.100 -0.006 0.000 0.800 351 P CB 0.505 32.206 31.700 0.002 0.000 0.961 352 E N 1.351 121.544 120.200 -0.013 0.000 2.166 352 E HA 0.090 4.440 4.350 0.000 0.000 0.279 352 E C 0.619 177.213 176.600 -0.010 0.000 1.095 352 E CA 0.179 56.569 56.400 -0.017 0.000 0.888 352 E CB -0.090 29.601 29.700 -0.016 0.000 1.041 352 E HN 0.326 nan 8.360 nan 0.000 0.414 353 T N 4.287 118.835 114.554 -0.011 0.000 2.653 353 T HA -0.136 4.214 4.350 0.000 0.000 0.268 353 T C 1.047 175.743 174.700 -0.006 0.000 1.035 353 T CA 0.830 62.926 62.100 -0.007 0.000 1.154 353 T CB -0.110 68.753 68.868 -0.008 0.000 0.862 353 T HN 0.414 nan 8.240 nan 0.000 0.441 354 I N 2.250 122.815 120.570 -0.009 0.000 2.471 354 I HA 0.223 4.393 4.170 0.000 0.000 0.286 354 I C 1.401 177.515 176.117 -0.005 0.000 1.079 354 I CA -0.538 60.758 61.300 -0.008 0.000 1.398 354 I CB -0.028 37.966 38.000 -0.010 0.000 1.403 354 I HN 0.171 nan 8.210 nan 0.000 0.530 355 G N 4.646 113.444 108.800 -0.003 0.000 3.180 355 G HA2 0.285 4.245 3.960 0.000 0.000 0.252 355 G HA3 0.285 4.245 3.960 0.000 0.000 0.252 355 G C 0.886 175.785 174.900 -0.001 0.000 0.871 355 G CA 0.172 45.272 45.100 -0.001 0.000 1.979 355 G HN 0.947 nan 8.290 nan 0.000 0.624 356 G N -0.093 108.705 108.800 -0.002 0.000 2.707 356 G HA2 0.195 4.155 3.960 0.000 0.000 0.198 356 G HA3 0.195 4.155 3.960 0.000 0.000 0.198 356 G C 1.467 176.367 174.900 0.000 0.000 1.065 356 G CA 0.680 45.779 45.100 -0.002 0.000 0.763 356 G HN 0.517 nan 8.290 nan 0.000 0.625 357 G N 1.101 109.901 108.800 0.000 0.000 2.615 357 G HA2 0.159 4.119 3.960 0.000 0.000 0.213 357 G HA3 0.159 4.119 3.960 0.000 0.000 0.213 357 G C 1.489 176.395 174.900 0.010 0.000 1.135 357 G CA 1.394 46.497 45.100 0.005 0.000 0.772 357 G HN 0.624 nan 8.290 nan 0.000 0.542 358 A N 0.212 123.036 122.820 0.008 0.000 1.984 358 A HA 0.251 4.571 4.320 0.000 0.000 0.214 358 A C 1.843 179.429 177.584 0.004 0.000 1.173 358 A CA 1.229 53.270 52.037 0.008 0.000 0.673 358 A CB -0.523 18.482 19.000 0.007 0.000 0.830 358 A HN 0.442 nan 8.150 nan 0.000 0.453 359 T N -2.594 111.962 114.554 0.003 0.000 2.855 359 T HA 0.371 4.721 4.350 0.000 0.000 0.314 359 T C 1.508 176.206 174.700 -0.003 0.000 1.077 359 T CA -0.043 62.056 62.100 -0.000 0.000 1.095 359 T CB 0.918 69.786 68.868 -0.000 0.000 0.987 359 T HN 0.413 nan 8.240 nan 0.000 0.546 360 G N 1.866 110.661 108.800 -0.007 0.000 2.553 360 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 360 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 360 G C -0.827 174.070 174.900 -0.006 0.000 1.195 360 G CA 0.854 45.947 45.100 -0.012 0.000 0.779 360 G HN 0.678 nan 8.290 nan 0.000 0.577 361 P HA 0.070 nan 4.420 nan 0.000 0.220 361 P C 1.975 179.279 177.300 0.008 0.000 1.148 361 P CA 1.635 64.736 63.100 0.002 0.000 0.803 361 P CB -0.091 31.608 31.700 -0.000 0.000 0.782 362 A N -0.875 121.949 122.820 0.008 0.000 1.968 362 A HA -0.074 4.246 4.320 0.000 0.000 0.217 362 A C 2.113 179.713 177.584 0.027 0.000 1.169 362 A CA 1.135 53.178 52.037 0.011 0.000 0.638 362 A CB -1.394 17.610 19.000 0.007 0.000 0.812 362 A HN 0.123 nan 8.150 nan 0.000 0.446 363 L N -1.328 119.914 121.223 0.032 0.000 2.127 363 L HA -0.074 4.266 4.340 0.000 0.000 0.203 363 L C 2.514 179.440 176.870 0.092 0.000 1.080 363 L CA 1.347 56.226 54.840 0.065 0.000 0.768 363 L CB -0.444 41.628 42.059 0.021 0.000 0.924 363 L HN 0.471 nan 8.230 nan 0.000 0.444 364 E N 0.682 120.909 120.200 0.044 0.000 2.049 364 E HA -0.273 4.077 4.350 0.000 0.000 0.198 364 E C 2.158 178.802 176.600 0.073 0.000 1.007 364 E CA 1.559 57.989 56.400 0.049 0.000 0.809 364 E CB 0.129 29.841 29.700 0.019 0.000 0.749 364 E HN 0.256 nan 8.360 nan 0.000 0.450 365 K N 0.024 120.451 120.400 0.045 0.000 2.113 365 K HA -0.210 4.110 4.320 0.000 0.000 0.208 365 K C 2.291 178.908 176.600 0.029 0.000 1.047 365 K CA 1.212 57.515 56.287 0.026 0.000 0.928 365 K CB -0.302 32.202 32.500 0.006 0.000 0.716 365 K HN 0.183 nan 8.250 nan 0.000 0.446 366 L N -0.093 121.168 121.223 0.063 0.000 2.046 366 L HA -0.177 4.163 4.340 0.000 0.000 0.208 366 L C 1.651 178.509 176.870 -0.020 0.000 1.077 366 L CA 1.702 56.559 54.840 0.028 0.000 0.747 366 L CB -0.239 41.875 42.059 0.092 0.000 0.896 366 L HN 0.112 nan 8.230 nan 0.000 0.432 367 Y N -0.833 119.437 120.300 -0.050 0.000 2.466 367 Y HA 0.296 4.846 4.550 0.000 0.000 0.272 367 Y C 2.157 178.024 175.900 -0.054 0.000 1.169 367 Y CA 0.148 58.209 58.100 -0.065 0.000 1.285 367 Y CB -0.666 37.778 38.460 -0.026 0.000 1.078 367 Y HN 0.251 nan 8.280 nan 0.000 0.523 368 A N 0.360 123.220 122.820 0.067 0.000 1.884 368 A HA -0.228 4.092 4.320 0.000 0.000 0.219 368 A C 2.193 179.772 177.584 -0.009 0.000 1.197 368 A CA 1.952 54.006 52.037 0.028 0.000 0.637 368 A CB -0.873 18.129 19.000 0.003 0.000 0.827 368 A HN 0.482 nan 8.150 nan 0.000 0.450 369 L N -1.623 119.566 121.223 -0.058 0.000 2.023 369 L HA -0.123 4.217 4.340 0.000 0.000 0.205 369 L C 2.603 179.416 176.870 -0.095 0.000 1.073 369 L CA 1.269 56.057 54.840 -0.085 0.000 0.745 369 L CB -0.565 41.424 42.059 -0.118 0.000 0.900 369 L HN 0.476 nan 8.230 nan 0.000 0.435 370 L N 0.048 121.186 121.223 -0.141 0.000 2.042 370 L HA -0.265 4.075 4.340 0.000 0.000 0.210 370 L C 2.113 178.964 176.870 -0.032 0.000 1.076 370 L CA 1.857 56.600 54.840 -0.162 0.000 0.749 370 L CB -0.689 41.155 42.059 -0.358 0.000 0.893 370 L HN 0.218 nan 8.230 nan 0.000 0.432 371 D N -0.733 119.702 120.400 0.058 0.000 2.190 371 D HA -0.213 4.427 4.640 0.000 0.000 0.200 371 D C 2.167 178.513 176.300 0.077 0.000 0.992 371 D CA 1.349 55.446 54.000 0.162 0.000 0.854 371 D CB -0.002 40.894 40.800 0.161 0.000 0.936 371 D HN 0.333 nan 8.370 nan 0.000 0.462 372 L N 1.215 122.449 121.223 0.018 0.000 1.988 372 L HA -0.135 4.205 4.340 0.000 0.000 0.207 372 L C 2.251 179.109 176.870 -0.020 0.000 1.071 372 L CA 1.706 56.537 54.840 -0.014 0.000 0.744 372 L CB -0.364 41.669 42.059 -0.044 0.000 0.893 372 L HN -0.169 nan 8.230 nan 0.000 0.433 373 K N -0.681 119.702 120.400 -0.029 0.000 2.097 373 K HA -0.166 4.155 4.320 0.000 0.000 0.206 373 K C 1.889 178.496 176.600 0.011 0.000 1.049 373 K CA 1.302 57.571 56.287 -0.029 0.000 0.933 373 K CB -0.151 32.323 32.500 -0.044 0.000 0.717 373 K HN 0.440 nan 8.250 nan 0.000 0.442 374 A N 1.349 124.209 122.820 0.067 0.000 1.930 374 A HA -0.169 4.151 4.320 0.000 0.000 0.217 374 A C 1.720 179.311 177.584 0.011 0.000 1.175 374 A CA 1.653 53.755 52.037 0.107 0.000 0.627 374 A CB -0.547 18.627 19.000 0.289 0.000 0.815 374 A HN 0.387 nan 8.150 nan 0.000 0.443 375 N N -0.513 118.188 118.700 0.002 0.000 2.058 375 N HA -0.130 4.610 4.740 0.000 0.000 0.191 375 N C 1.729 177.200 175.510 -0.064 0.000 1.037 375 N CA 1.800 54.825 53.050 -0.042 0.000 0.848 375 N CB -0.395 38.078 38.487 -0.025 0.000 1.021 375 N HN 0.520 nan 8.380 nan 0.000 0.422 376 M N 0.364 119.935 119.600 -0.049 0.000 2.084 376 M HA -0.182 4.298 4.480 0.000 0.000 0.259 376 M C 2.085 178.351 176.300 -0.057 0.000 1.072 376 M CA 1.853 57.122 55.300 -0.051 0.000 1.107 376 M CB -0.302 32.269 32.600 -0.048 0.000 1.299 376 M HN 0.247 nan 8.290 nan 0.000 0.413 377 A N -0.225 122.568 122.820 -0.044 0.000 1.940 377 A HA -0.313 4.007 4.320 0.000 0.000 0.221 377 A C 1.892 179.417 177.584 -0.098 0.000 1.190 377 A CA 2.427 54.439 52.037 -0.042 0.000 0.647 377 A CB -1.093 17.902 19.000 -0.009 0.000 0.821 377 A HN 0.691 nan 8.150 nan 0.000 0.457 378 E N -0.621 119.472 120.200 -0.177 0.000 2.031 378 E HA -0.213 4.137 4.350 0.000 0.000 0.193 378 E C 2.316 178.760 176.600 -0.259 0.000 0.994 378 E CA 1.051 57.225 56.400 -0.378 0.000 0.800 378 E CB -0.152 29.235 29.700 -0.521 0.000 0.752 378 E HN 0.599 nan 8.360 nan 0.000 0.447 379 R N 0.186 120.593 120.500 -0.155 0.000 2.113 379 R HA -0.183 4.157 4.340 0.000 0.000 0.244 379 R C 2.351 178.627 176.300 -0.040 0.000 1.142 379 R CA 1.820 57.871 56.100 -0.082 0.000 0.953 379 R CB -0.160 30.107 30.300 -0.055 0.000 0.860 379 R HN -0.026 nan 8.270 nan 0.000 0.438 380 K N 0.394 120.773 120.400 -0.035 0.000 2.148 380 K HA -0.017 4.303 4.320 0.000 0.000 0.204 380 K C 1.846 178.477 176.600 0.051 0.000 1.050 380 K CA 1.001 57.286 56.287 -0.003 0.000 0.942 380 K CB -0.114 32.382 32.500 -0.007 0.000 0.724 380 K HN 0.167 nan 8.250 nan 0.000 0.446 381 I N 0.087 120.685 120.570 0.047 0.000 2.286 381 I HA -0.249 3.921 4.170 0.000 0.000 0.245 381 I C 2.098 178.371 176.117 0.261 0.000 1.104 381 I CA 1.026 62.418 61.300 0.154 0.000 1.397 381 I CB -0.057 37.994 38.000 0.086 0.000 1.072 381 I HN 0.110 nan 8.210 nan 0.000 0.417 382 R N 0.655 121.257 120.500 0.171 0.000 2.083 382 R HA -0.179 4.161 4.340 0.000 0.000 0.237 382 R C 2.440 178.863 176.300 0.206 0.000 1.137 382 R CA 1.591 57.839 56.100 0.247 0.000 0.951 382 R CB -0.569 29.819 30.300 0.147 0.000 0.851 382 R HN 0.363 nan 8.270 nan 0.000 0.434 383 A N 0.777 123.662 122.820 0.107 0.000 1.883 383 A HA -0.135 4.185 4.320 0.000 0.000 0.217 383 A C 2.400 179.980 177.584 -0.006 0.000 1.186 383 A CA 1.955 54.022 52.037 0.049 0.000 0.624 383 A CB -1.263 17.738 19.000 0.002 0.000 0.822 383 A HN 0.497 nan 8.150 nan 0.000 0.444 384 G N -0.573 108.183 108.800 -0.074 0.000 2.433 384 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 384 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 384 G C 1.455 176.237 174.900 -0.197 0.000 1.186 384 G CA 1.129 45.943 45.100 -0.478 0.000 0.779 384 G HN 0.378 nan 8.290 nan 0.000 0.543 385 L N 0.474 121.865 121.223 0.280 0.000 2.131 385 L HA 0.061 4.401 4.340 0.000 0.000 0.210 385 L C 2.986 180.150 176.870 0.490 0.000 1.092 385 L CA 1.311 56.425 54.840 0.456 0.000 0.759 385 L CB -0.343 42.061 42.059 0.575 0.000 0.903 385 L HN 0.140 nan 8.230 nan 0.000 0.435 386 R N -1.361 119.378 120.500 0.400 0.000 2.081 386 R HA -0.171 4.169 4.340 0.000 0.000 0.235 386 R C 2.148 178.673 176.300 0.376 0.000 1.131 386 R CA 1.456 57.803 56.100 0.411 0.000 0.960 386 R CB -0.629 29.837 30.300 0.277 0.000 0.856 386 R HN 0.251 nan 8.270 nan 0.000 0.436 387 L N 0.385 121.734 121.223 0.210 0.000 2.083 387 L HA -0.156 4.184 4.340 0.000 0.000 0.209 387 L C 2.055 179.065 176.870 0.235 0.000 1.083 387 L CA 1.490 56.420 54.840 0.149 0.000 0.752 387 L CB -0.488 41.521 42.059 -0.084 0.000 0.899 387 L HN 0.048 nan 8.230 nan 0.000 0.433 388 F N -0.649 119.314 119.950 0.022 0.000 2.095 388 F HA -0.273 4.254 4.527 0.000 0.000 0.298 388 F C 1.877 177.739 175.800 0.104 0.000 1.104 388 F CA 1.690 59.691 58.000 0.003 0.000 1.232 388 F CB -0.407 38.599 39.000 0.011 0.000 0.987 388 F HN 0.075 nan 8.300 nan 0.000 0.475 389 F N -0.478 119.663 119.950 0.319 0.000 2.456 389 F HA -0.114 4.413 4.527 0.000 0.000 0.298 389 F C 2.280 178.227 175.800 0.244 0.000 1.104 389 F CA 0.815 58.923 58.000 0.179 0.000 1.435 389 F CB -1.127 37.998 39.000 0.207 0.000 1.078 389 F HN 0.274 nan 8.300 nan 0.000 0.546 390 W N 0.104 121.598 121.300 0.324 0.000 2.358 390 W HA -0.273 4.387 4.660 0.000 0.000 0.303 390 W C 1.554 178.236 176.519 0.272 0.000 1.208 390 W CA 1.622 59.136 57.345 0.281 0.000 1.274 390 W CB -0.939 28.699 29.460 0.298 0.000 1.138 390 W HN 0.047 nan 8.180 nan 0.000 0.515 391 F N 0.095 120.183 119.950 0.230 0.000 2.113 391 F HA -0.143 4.384 4.527 0.000 0.000 0.297 391 F C 2.393 178.174 175.800 -0.031 0.000 1.103 391 F CA 1.615 59.667 58.000 0.087 0.000 1.248 391 F CB -1.792 37.195 39.000 -0.022 0.000 0.999 391 F HN -0.203 nan 8.300 nan 0.000 0.475 392 F N 0.702 120.494 119.950 -0.263 0.000 2.202 392 F HA -0.201 4.326 4.527 0.000 0.000 0.301 392 F C 2.264 177.889 175.800 -0.292 0.000 1.082 392 F CA 1.219 58.801 58.000 -0.696 0.000 1.313 392 F CB -0.661 37.936 39.000 -0.673 0.000 1.024 392 F HN -0.070 nan 8.300 nan 0.000 0.495 393 A N -0.366 122.367 122.820 -0.145 0.000 1.968 393 A HA -0.100 4.220 4.320 0.000 0.000 0.217 393 A C 2.168 179.582 177.584 -0.283 0.000 1.169 393 A CA 1.372 53.292 52.037 -0.195 0.000 0.638 393 A CB -0.539 18.390 19.000 -0.118 0.000 0.812 393 A HN 0.364 nan 8.150 nan 0.000 0.446 394 E N -0.952 119.081 120.200 -0.278 0.000 2.047 394 E HA -0.194 4.156 4.350 0.000 0.000 0.191 394 E C 1.787 178.310 176.600 -0.128 0.000 0.987 394 E CA 1.436 57.710 56.400 -0.210 0.000 0.799 394 E CB -0.592 29.079 29.700 -0.049 0.000 0.752 394 E HN 0.815 nan 8.360 nan 0.000 0.449 395 Y N 1.516 121.711 120.300 -0.174 0.000 2.128 395 Y HA -0.221 4.330 4.550 0.000 0.000 0.284 395 Y C 2.243 177.927 175.900 -0.360 0.000 1.154 395 Y CA 1.567 59.535 58.100 -0.220 0.000 1.149 395 Y CB -0.293 38.009 38.460 -0.263 0.000 0.976 395 Y HN -0.052 nan 8.280 nan 0.000 0.505 396 L N 0.019 120.935 121.223 -0.512 0.000 2.093 396 L HA -0.203 4.137 4.340 0.000 0.000 0.208 396 L C 2.765 179.376 176.870 -0.433 0.000 1.085 396 L CA 1.560 56.065 54.840 -0.557 0.000 0.755 396 L CB -0.553 41.236 42.059 -0.450 0.000 0.904 396 L HN 0.228 nan 8.230 nan 0.000 0.435 397 R N 0.377 120.659 120.500 -0.363 0.000 2.081 397 R HA -0.147 4.193 4.340 0.000 0.000 0.235 397 R C 1.948 178.058 176.300 -0.316 0.000 1.131 397 R CA 1.704 57.606 56.100 -0.329 0.000 0.960 397 R CB -0.006 30.119 30.300 -0.293 0.000 0.856 397 R HN 0.408 nan 8.270 nan 0.000 0.436 398 N N -0.628 117.869 118.700 -0.338 0.000 2.333 398 N HA -0.098 4.642 4.740 0.000 0.000 0.178 398 N C 1.445 176.742 175.510 -0.356 0.000 1.018 398 N CA 1.270 54.133 53.050 -0.313 0.000 0.882 398 N CB -0.306 38.005 38.487 -0.294 0.000 0.984 398 N HN 0.156 nan 8.380 nan 0.000 0.434 399 T N -0.471 113.772 114.554 -0.517 0.000 3.113 399 T HA 0.165 4.515 4.350 0.000 0.000 0.256 399 T C 0.901 175.394 174.700 -0.346 0.000 1.131 399 T CA 0.714 62.506 62.100 -0.513 0.000 1.074 399 T CB -0.496 67.841 68.868 -0.885 0.000 0.944 399 T HN 0.450 nan 8.240 nan 0.000 0.516 400 G N 1.738 110.348 108.800 -0.317 0.000 2.225 400 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 400 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 400 G C 0.495 175.272 174.900 -0.205 0.000 1.060 400 G CA 0.492 45.453 45.100 -0.233 0.000 0.833 400 G HN 0.555 nan 8.290 nan 0.000 0.498 401 K N -0.323 119.920 120.400 -0.261 0.000 2.373 401 K HA 0.488 4.808 4.320 0.000 0.000 0.202 401 K C 1.096 177.619 176.600 -0.129 0.000 1.025 401 K CA 0.426 56.598 56.287 -0.192 0.000 1.115 401 K CB 0.812 33.084 32.500 -0.382 0.000 0.858 401 K HN 1.415 nan 8.250 nan 0.000 0.525 402 G N 1.508 110.138 108.800 -0.283 0.000 2.375 402 G HA2 -0.111 3.849 3.960 0.000 0.000 0.663 402 G HA3 -0.111 3.849 3.960 0.000 0.000 0.663 402 G C -2.214 172.147 174.900 -0.899 0.000 1.391 402 G CA -1.070 43.675 45.100 -0.592 0.000 0.949 402 G HN 0.079 nan 8.290 nan 0.000 0.646 403 D N -0.171 119.625 120.400 -1.007 0.000 2.344 403 D HA 0.745 5.385 4.640 0.000 0.000 0.239 403 D C -0.330 175.448 176.300 -0.869 0.000 1.064 403 D CA -0.216 53.339 54.000 -0.741 0.000 0.829 403 D CB 0.562 41.113 40.800 -0.416 0.000 1.129 403 D HN 0.322 nan 8.370 nan 0.000 0.506 404 F N 1.831 121.693 119.950 -0.146 0.000 2.631 404 F HA 0.445 4.972 4.527 0.000 0.000 0.328 404 F C 0.585 176.333 175.800 -0.087 0.000 1.067 404 F CA -1.201 56.740 58.000 -0.098 0.000 0.969 404 F CB 1.415 40.362 39.000 -0.088 0.000 1.332 404 F HN 0.165 nan 8.300 nan 0.000 0.490 405 N N 1.603 120.410 118.700 0.178 0.000 2.746 405 N HA 0.350 5.090 4.740 0.000 0.000 0.250 405 N C -2.392 173.204 175.510 0.143 0.000 1.146 405 N CA -2.311 50.815 53.050 0.126 0.000 0.828 405 N CB 1.253 39.801 38.487 0.102 0.000 1.158 405 N HN 0.095 nan 8.380 nan 0.000 0.519 406 P HA -0.082 nan 4.420 nan 0.000 0.214 406 P C 0.679 178.070 177.300 0.152 0.000 1.163 406 P CA 1.052 64.230 63.100 0.130 0.000 0.889 406 P CB 0.417 32.242 31.700 0.208 0.000 0.790 407 D N -1.118 119.413 120.400 0.219 0.000 2.362 407 D HA -0.159 4.481 4.640 0.000 0.000 0.215 407 D C 1.415 177.803 176.300 0.145 0.000 0.978 407 D CA 1.213 55.335 54.000 0.203 0.000 0.921 407 D CB -0.102 40.843 40.800 0.241 0.000 0.895 407 D HN 0.300 nan 8.370 nan 0.000 0.494 408 K N -1.491 118.984 120.400 0.126 0.000 2.511 408 K HA 0.141 4.461 4.320 0.000 0.000 0.209 408 K C 1.944 178.591 176.600 0.078 0.000 1.301 408 K CA 0.625 56.969 56.287 0.096 0.000 0.967 408 K CB 0.741 33.295 32.500 0.091 0.000 1.109 408 K HN 0.014 nan 8.250 nan 0.000 0.561 409 E N 0.890 121.136 120.200 0.077 0.000 2.166 409 E HA 0.086 4.436 4.350 0.000 0.000 0.192 409 E C 0.459 177.076 176.600 0.029 0.000 0.967 409 E CA 0.269 56.702 56.400 0.055 0.000 0.840 409 E CB 0.066 29.806 29.700 0.067 0.000 0.795 409 E HN 0.068 nan 8.360 nan 0.000 0.470 410 L N 2.201 123.434 121.223 0.016 0.000 2.292 410 L HA 0.529 4.869 4.340 0.000 0.000 0.284 410 L C 0.196 177.090 176.870 0.041 0.000 1.065 410 L CA 0.109 54.937 54.840 -0.020 0.000 0.806 410 L CB 1.865 43.842 42.059 -0.136 0.000 1.175 410 L HN 0.198 nan 8.230 nan 0.000 0.431 411 T N 3.388 117.978 114.554 0.060 0.000 2.856 411 T HA 0.664 5.014 4.350 0.000 0.000 0.283 411 T C -0.253 174.521 174.700 0.123 0.000 1.008 411 T CA -0.822 61.333 62.100 0.092 0.000 0.997 411 T CB 0.949 69.856 68.868 0.065 0.000 0.992 411 T HN 0.582 nan 8.240 nan 0.000 0.454 412 M N 2.522 122.204 119.600 0.136 0.000 2.404 412 M HA 0.461 4.941 4.480 0.000 0.000 0.338 412 M C -0.652 175.669 176.300 0.035 0.000 1.150 412 M CA -0.661 54.686 55.300 0.078 0.000 1.016 412 M CB 2.449 35.195 32.600 0.243 0.000 1.672 412 M HN 0.688 nan 8.290 nan 0.000 0.448 413 T N 2.676 117.138 114.554 -0.153 0.000 2.906 413 T HA 0.534 4.884 4.350 0.000 0.000 0.302 413 T C -0.952 173.654 174.700 -0.156 0.000 1.002 413 T CA -0.444 61.617 62.100 -0.065 0.000 0.988 413 T CB 0.415 69.227 68.868 -0.093 0.000 0.972 413 T HN 0.241 nan 8.240 nan 0.000 0.447 414 F N 1.822 121.710 119.950 -0.104 0.000 2.375 414 F HA 0.549 5.076 4.527 0.000 0.000 0.333 414 F C 1.260 176.992 175.800 -0.113 0.000 1.104 414 F CA -0.439 57.499 58.000 -0.103 0.000 1.149 414 F CB 1.295 40.248 39.000 -0.079 0.000 1.190 414 F HN 0.303 nan 8.300 nan 0.000 0.533 415 T N 3.377 117.944 114.554 0.022 0.000 2.856 415 T HA 0.566 4.916 4.350 0.000 0.000 0.283 415 T C -0.428 174.213 174.700 -0.099 0.000 1.008 415 T CA -0.813 61.259 62.100 -0.047 0.000 0.997 415 T CB 1.167 69.994 68.868 -0.068 0.000 0.992 415 T HN 0.408 nan 8.240 nan 0.000 0.454 416 R N 1.518 121.913 120.500 -0.175 0.000 2.480 416 R HA 0.427 4.767 4.340 0.000 0.000 0.306 416 R C -0.131 176.016 176.300 -0.254 0.000 0.958 416 R CA -0.745 55.136 56.100 -0.366 0.000 0.861 416 R CB 1.397 31.329 30.300 -0.613 0.000 1.171 416 R HN 0.707 nan 8.270 nan 0.000 0.445 417 T N 0.625 115.069 114.554 -0.184 0.000 2.978 417 T HA 0.208 4.558 4.350 0.000 0.000 0.278 417 T C 0.267 175.015 174.700 0.080 0.000 0.945 417 T CA -0.469 61.627 62.100 -0.006 0.000 1.070 417 T CB 0.146 69.063 68.868 0.082 0.000 0.948 417 T HN 0.356 nan 8.240 nan 0.000 0.617 418 R N 3.246 123.717 120.500 -0.049 0.000 2.393 418 R HA 0.507 4.847 4.340 0.000 0.000 0.315 418 R C -0.193 175.968 176.300 -0.232 0.000 0.952 418 R CA -0.941 55.054 56.100 -0.173 0.000 0.842 418 R CB 0.925 31.113 30.300 -0.186 0.000 1.163 418 R HN 0.652 nan 8.270 nan 0.000 0.450 419 I N 4.200 124.564 120.570 -0.344 0.000 2.668 419 I HA -0.061 4.109 4.170 0.000 0.000 0.285 419 I C 0.408 176.426 176.117 -0.165 0.000 1.168 419 I CA 0.983 62.182 61.300 -0.168 0.000 1.424 419 I CB 0.643 38.619 38.000 -0.040 0.000 1.377 419 I HN 0.475 nan 8.210 nan 0.000 0.560 420 Q N 4.611 124.345 119.800 -0.111 0.000 2.458 420 Q HA 0.303 4.643 4.340 0.000 0.000 0.282 420 Q C -0.374 175.581 176.000 -0.075 0.000 1.106 420 Q CA -0.960 54.782 55.803 -0.102 0.000 0.814 420 Q CB 2.020 30.685 28.738 -0.122 0.000 1.425 420 Q HN 0.447 nan 8.270 nan 0.000 0.437 421 N N 1.615 120.277 118.700 -0.063 0.000 3.229 421 N HA 0.015 4.755 4.740 0.000 0.000 0.275 421 N C -0.574 174.900 175.510 -0.061 0.000 1.225 421 N CA 0.143 53.167 53.050 -0.044 0.000 1.119 421 N CB 0.422 38.893 38.487 -0.025 0.000 1.392 421 N HN 0.516 nan 8.380 nan 0.000 0.520 422 D N -0.051 120.288 120.400 -0.101 0.000 2.190 422 D HA -0.150 4.490 4.640 0.000 0.000 0.200 422 D C 1.526 177.787 176.300 -0.066 0.000 0.992 422 D CA 0.957 54.853 54.000 -0.174 0.000 0.854 422 D CB 0.044 40.617 40.800 -0.378 0.000 0.936 422 D HN 0.321 nan 8.370 nan 0.000 0.462 423 S N -0.056 115.648 115.700 0.006 0.000 2.359 423 S HA -0.201 4.269 4.470 0.000 0.000 0.224 423 S C 1.836 176.456 174.600 0.033 0.000 1.035 423 S CA 1.300 59.535 58.200 0.058 0.000 1.018 423 S CB -0.049 63.183 63.200 0.054 0.000 0.876 423 S HN 0.296 nan 8.310 nan 0.000 0.448 424 E N 0.219 120.423 120.200 0.008 0.000 2.031 424 E HA -0.120 4.230 4.350 0.000 0.000 0.193 424 E C 2.034 178.632 176.600 -0.003 0.000 0.994 424 E CA 1.320 57.722 56.400 0.002 0.000 0.800 424 E CB -0.202 29.494 29.700 -0.007 0.000 0.752 424 E HN 0.528 nan 8.360 nan 0.000 0.447 425 I N 0.467 121.024 120.570 -0.021 0.000 2.151 425 I HA -0.310 3.860 4.170 0.000 0.000 0.243 425 I C 2.433 178.546 176.117 -0.007 0.000 1.080 425 I CA 0.878 62.162 61.300 -0.027 0.000 1.339 425 I CB -0.356 37.608 38.000 -0.060 0.000 1.039 425 I HN 0.072 nan 8.210 nan 0.000 0.409 426 V N 0.520 120.440 119.914 0.011 0.000 2.324 426 V HA -0.346 3.774 4.120 0.000 0.000 0.250 426 V C 2.490 178.608 176.094 0.040 0.000 1.060 426 V CA 2.002 64.332 62.300 0.050 0.000 1.042 426 V CB -0.750 31.147 31.823 0.123 0.000 0.650 426 V HN 0.504 nan 8.190 nan 0.000 0.450 427 Q N -0.650 119.169 119.800 0.033 0.000 2.016 427 Q HA -0.165 4.176 4.340 0.000 0.000 0.200 427 Q C 2.545 178.554 176.000 0.015 0.000 0.978 427 Q CA 1.841 57.659 55.803 0.024 0.000 0.833 427 Q CB -0.334 28.417 28.738 0.021 0.000 0.895 427 Q HN 0.575 nan 8.270 nan 0.000 0.427 428 S N 1.190 116.896 115.700 0.009 0.000 2.374 428 S HA -0.153 4.317 4.470 0.000 0.000 0.227 428 S C 1.987 176.591 174.600 0.005 0.000 1.037 428 S CA 1.069 59.272 58.200 0.004 0.000 1.024 428 S CB -0.298 62.901 63.200 -0.001 0.000 0.861 428 S HN 0.269 nan 8.310 nan 0.000 0.456 429 L N 0.620 121.847 121.223 0.007 0.000 2.046 429 L HA -0.081 4.259 4.340 0.000 0.000 0.208 429 L C 2.367 179.244 176.870 0.013 0.000 1.077 429 L CA 0.953 55.798 54.840 0.009 0.000 0.747 429 L CB -0.709 41.357 42.059 0.012 0.000 0.896 429 L HN 0.211 nan 8.230 nan 0.000 0.432 430 V N -0.307 119.617 119.914 0.017 0.000 2.343 430 V HA -0.332 3.788 4.120 0.000 0.000 0.247 430 V C 2.490 178.591 176.094 0.012 0.000 1.051 430 V CA 1.839 64.148 62.300 0.017 0.000 1.036 430 V CB -0.372 31.463 31.823 0.020 0.000 0.654 430 V HN 0.497 nan 8.190 nan 0.000 0.451 431 Q N -0.224 119.582 119.800 0.010 0.000 2.050 431 Q HA -0.153 4.188 4.340 0.000 0.000 0.202 431 Q C 2.254 178.257 176.000 0.006 0.000 0.980 431 Q CA 2.009 57.816 55.803 0.007 0.000 0.840 431 Q CB -0.533 28.209 28.738 0.006 0.000 0.898 431 Q HN 0.665 nan 8.270 nan 0.000 0.424 432 G N -0.336 108.467 108.800 0.005 0.000 2.459 432 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 432 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 432 G C 1.403 176.306 174.900 0.005 0.000 1.183 432 G CA 1.108 46.210 45.100 0.004 0.000 0.776 432 G HN 0.302 nan 8.290 nan 0.000 0.552 433 V N 1.025 120.943 119.914 0.006 0.000 2.261 433 V HA -0.185 3.935 4.120 0.000 0.000 0.246 433 V C 3.174 179.272 176.094 0.006 0.000 1.047 433 V CA 2.390 64.694 62.300 0.006 0.000 1.015 433 V CB -1.135 30.692 31.823 0.008 0.000 0.642 433 V HN 0.406 nan 8.190 nan 0.000 0.446 434 T N 0.679 115.236 114.554 0.006 0.000 2.665 434 T HA -0.177 4.173 4.350 0.000 0.000 0.268 434 T C 1.886 176.588 174.700 0.004 0.000 1.035 434 T CA 1.717 63.820 62.100 0.005 0.000 1.151 434 T CB -0.770 68.101 68.868 0.006 0.000 0.862 434 T HN 0.626 nan 8.240 nan 0.000 0.438 435 G N 0.301 109.103 108.800 0.004 0.000 2.471 435 G HA2 0.236 4.196 3.960 0.000 0.000 0.219 435 G HA3 0.236 4.196 3.960 0.000 0.000 0.219 435 G C 1.175 176.077 174.900 0.003 0.000 1.125 435 G CA 0.723 45.825 45.100 0.003 0.000 0.775 435 G HN 0.970 nan 8.290 nan 0.000 0.548 436 G N -0.119 108.683 108.800 0.003 0.000 2.142 436 G HA2 -0.247 3.713 3.960 0.000 0.000 0.225 436 G HA3 -0.247 3.713 3.960 0.000 0.000 0.225 436 G C 0.762 175.664 174.900 0.003 0.000 1.015 436 G CA 0.295 45.396 45.100 0.003 0.000 0.716 436 G HN 0.718 nan 8.290 nan 0.000 0.508 437 I N -1.284 119.287 120.570 0.002 0.000 3.956 437 I HA 0.504 4.674 4.170 0.000 0.000 0.333 437 I C 0.954 177.072 176.117 0.002 0.000 1.302 437 I CA 0.289 61.591 61.300 0.002 0.000 1.122 437 I CB 0.191 38.191 38.000 0.001 0.000 1.013 437 I HN 0.200 nan 8.210 nan 0.000 0.405 438 M N 0.971 120.572 119.600 0.003 0.000 2.421 438 M HA 0.320 4.800 4.480 0.000 0.000 0.287 438 M C -0.616 175.686 176.300 0.004 0.000 1.183 438 M CA -0.469 54.832 55.300 0.003 0.000 0.916 438 M CB 2.964 35.566 32.600 0.003 0.000 1.701 438 M HN 0.093 nan 8.290 nan 0.000 0.470 439 S N 1.866 117.568 115.700 0.003 0.000 2.564 439 S HA 0.241 4.711 4.470 0.000 0.000 0.278 439 S C 0.665 175.268 174.600 0.005 0.000 1.333 439 S CA -0.562 57.641 58.200 0.004 0.000 1.048 439 S CB 1.383 64.586 63.200 0.004 0.000 0.900 439 S HN 0.757 nan 8.310 nan 0.000 0.505 440 K N 1.451 121.855 120.400 0.006 0.000 2.097 440 K HA -0.147 4.173 4.320 0.000 0.000 0.206 440 K C 2.054 178.659 176.600 0.008 0.000 1.049 440 K CA 1.506 57.798 56.287 0.008 0.000 0.933 440 K CB -0.138 32.367 32.500 0.008 0.000 0.717 440 K HN 0.721 nan 8.250 nan 0.000 0.442 441 E N -0.044 120.160 120.200 0.007 0.000 2.019 441 E HA -0.212 4.138 4.350 0.000 0.000 0.208 441 E C 1.990 178.593 176.600 0.005 0.000 1.030 441 E CA 2.206 58.610 56.400 0.006 0.000 0.856 441 E CB -0.160 29.542 29.700 0.005 0.000 0.781 441 E HN 0.272 nan 8.360 nan 0.000 0.471 442 T N 1.006 115.562 114.554 0.004 0.000 2.737 442 T HA -0.248 4.102 4.350 0.000 0.000 0.269 442 T C 1.882 176.583 174.700 0.002 0.000 1.040 442 T CA 1.371 63.472 62.100 0.002 0.000 1.142 442 T CB -0.370 68.498 68.868 0.001 0.000 0.861 442 T HN 0.307 nan 8.240 nan 0.000 0.456 443 A N 1.080 123.903 122.820 0.005 0.000 1.858 443 A HA -0.062 4.258 4.320 0.000 0.000 0.216 443 A C 2.636 180.226 177.584 0.010 0.000 1.190 443 A CA 1.577 53.619 52.037 0.007 0.000 0.617 443 A CB -1.154 17.852 19.000 0.010 0.000 0.827 443 A HN 0.347 nan 8.150 nan 0.000 0.443 444 V N -0.104 119.818 119.914 0.013 0.000 2.324 444 V HA -0.290 3.830 4.120 0.000 0.000 0.250 444 V C 2.988 179.090 176.094 0.013 0.000 1.060 444 V CA 2.095 64.406 62.300 0.018 0.000 1.042 444 V CB -1.142 30.691 31.823 0.017 0.000 0.650 444 V HN 0.633 nan 8.190 nan 0.000 0.450 445 A N -0.986 121.837 122.820 0.006 0.000 2.066 445 A HA -0.103 4.218 4.320 0.000 0.000 0.218 445 A C 2.236 179.814 177.584 -0.009 0.000 1.157 445 A CA 0.980 53.017 52.037 -0.001 0.000 0.670 445 A CB -0.295 18.704 19.000 -0.002 0.000 0.804 445 A HN 0.367 nan 8.150 nan 0.000 0.453 446 R N 0.038 120.533 120.500 -0.009 0.000 2.280 446 R HA 0.065 4.405 4.340 0.000 0.000 0.195 446 R C 0.166 176.449 176.300 -0.028 0.000 0.935 446 R CA -0.127 55.961 56.100 -0.020 0.000 1.033 446 R CB -0.644 29.646 30.300 -0.016 0.000 0.964 446 R HN 0.499 nan 8.270 nan 0.000 0.489 447 N N 2.165 120.858 118.700 -0.012 0.000 2.468 447 N HA -0.010 4.730 4.740 0.000 0.000 0.265 447 N C -1.866 173.611 175.510 -0.056 0.000 1.199 447 N CA -1.293 51.753 53.050 -0.007 0.000 0.928 447 N CB 1.477 39.993 38.487 0.050 0.000 1.059 447 N HN -0.111 nan 8.380 nan 0.000 0.467 448 P HA -0.036 nan 4.420 nan 0.000 0.220 448 P C 0.447 177.561 177.300 -0.310 0.000 1.148 448 P CA 1.202 64.120 63.100 -0.304 0.000 0.803 448 P CB 0.006 31.400 31.700 -0.510 0.000 0.782 449 F N -1.503 118.443 119.950 -0.007 0.000 2.731 449 F HA 0.075 4.602 4.527 0.000 0.000 0.304 449 F C 0.677 176.474 175.800 -0.006 0.000 1.133 449 F CA -0.131 57.866 58.000 -0.006 0.000 1.380 449 F CB 0.017 39.015 39.000 -0.004 0.000 1.079 449 F HN -0.321 nan 8.300 nan 0.000 0.550 450 V N 0.357 120.333 119.914 0.104 0.000 2.417 450 V HA 0.392 4.512 4.120 0.000 0.000 0.291 450 V C 0.604 176.716 176.094 0.031 0.000 1.024 450 V CA -0.104 62.236 62.300 0.068 0.000 0.861 450 V CB 1.064 32.917 31.823 0.050 0.000 0.985 450 V HN 0.276 nan 8.190 nan 0.000 0.436 451 Q N 3.077 122.896 119.800 0.031 0.000 2.042 451 Q HA 0.155 4.495 4.340 0.000 0.000 0.194 451 Q C 1.047 177.051 176.000 0.006 0.000 0.978 451 Q CA 1.243 57.055 55.803 0.014 0.000 0.828 451 Q CB -0.630 28.119 28.738 0.018 0.000 0.901 451 Q HN 0.964 nan 8.270 nan 0.000 0.461 452 D N 0.912 121.318 120.400 0.010 0.000 2.427 452 D HA 0.485 5.125 4.640 0.000 0.000 0.226 452 D C -2.052 174.253 176.300 0.008 0.000 1.076 452 D CA -1.000 53.003 54.000 0.006 0.000 0.849 452 D CB 0.888 41.691 40.800 0.005 0.000 1.052 452 D HN 0.249 nan 8.370 nan 0.000 0.515 453 P HA -0.108 nan 4.420 nan 0.000 0.216 453 P C 1.963 179.267 177.300 0.007 0.000 1.150 453 P CA 2.221 65.325 63.100 0.007 0.000 0.843 453 P CB 0.293 31.994 31.700 0.003 0.000 0.787 454 E N -0.024 120.179 120.200 0.005 0.000 2.051 454 E HA -0.226 4.124 4.350 0.000 0.000 0.192 454 E C 2.152 178.756 176.600 0.006 0.000 0.991 454 E CA 2.016 58.419 56.400 0.005 0.000 0.799 454 E CB -1.853 27.849 29.700 0.004 0.000 0.748 454 E HN 0.430 nan 8.360 nan 0.000 0.449 455 E N 0.058 120.262 120.200 0.007 0.000 2.072 455 E HA -0.042 4.308 4.350 0.000 0.000 0.191 455 E C 2.242 178.847 176.600 0.009 0.000 0.985 455 E CA 2.290 58.694 56.400 0.008 0.000 0.801 455 E CB -1.152 28.553 29.700 0.008 0.000 0.750 455 E HN 0.857 nan 8.360 nan 0.000 0.452 456 E N -0.055 120.152 120.200 0.012 0.000 2.072 456 E HA 0.219 4.569 4.350 0.000 0.000 0.190 456 E C 2.589 179.196 176.600 0.012 0.000 0.982 456 E CA 1.938 58.347 56.400 0.015 0.000 0.803 456 E CB -1.393 28.320 29.700 0.022 0.000 0.755 456 E HN 1.138 nan 8.360 nan 0.000 0.453 457 L N 0.541 121.771 121.223 0.011 0.000 2.079 457 L HA 0.402 4.742 4.340 0.000 0.000 0.210 457 L C 3.022 179.896 176.870 0.007 0.000 1.081 457 L CA 2.778 57.623 54.840 0.009 0.000 0.752 457 L CB -1.596 40.468 42.059 0.008 0.000 0.896 457 L HN 0.691 nan 8.230 nan 0.000 0.433 458 A N -0.486 122.338 122.820 0.007 0.000 1.929 458 A HA 0.086 4.406 4.320 0.000 0.000 0.216 458 A C 2.731 180.318 177.584 0.005 0.000 1.176 458 A CA 2.246 54.286 52.037 0.005 0.000 0.628 458 A CB -0.726 18.276 19.000 0.005 0.000 0.816 458 A HN 0.865 nan 8.150 nan 0.000 0.444 459 R N -0.514 119.989 120.500 0.006 0.000 2.066 459 R HA 0.064 4.404 4.340 0.000 0.000 0.232 459 R C 2.434 178.736 176.300 0.004 0.000 1.131 459 R CA 2.166 58.269 56.100 0.005 0.000 0.955 459 R CB -2.061 28.242 30.300 0.006 0.000 0.851 459 R HN 1.093 nan 8.270 nan 0.000 0.432 460 I N 0.616 121.189 120.570 0.006 0.000 2.454 460 I HA 0.080 4.250 4.170 0.000 0.000 0.254 460 I C 2.590 178.710 176.117 0.004 0.000 1.156 460 I CA 2.619 63.922 61.300 0.005 0.000 1.433 460 I CB -1.662 36.342 38.000 0.007 0.000 1.082 460 I HN 0.719 nan 8.210 nan 0.000 0.432 461 E N 0.705 120.907 120.200 0.004 0.000 2.072 461 E HA -0.081 4.269 4.350 0.000 0.000 0.190 461 E C 2.134 178.736 176.600 0.002 0.000 0.982 461 E CA 1.694 58.096 56.400 0.003 0.000 0.803 461 E CB -1.179 28.523 29.700 0.004 0.000 0.755 461 E HN 1.042 nan 8.360 nan 0.000 0.453 462 E N 0.060 120.262 120.200 0.002 0.000 2.347 462 E HA 0.114 4.464 4.350 0.000 0.000 0.196 462 E C 2.074 178.674 176.600 0.001 0.000 1.008 462 E CA 1.510 57.911 56.400 0.001 0.000 0.852 462 E CB -0.989 28.712 29.700 0.001 0.000 0.783 462 E HN 0.827 nan 8.360 nan 0.000 0.505 463 E N -0.857 119.343 120.200 0.001 0.000 2.072 463 E HA 0.115 4.466 4.350 0.000 0.000 0.190 463 E C 2.442 179.042 176.600 -0.000 0.000 0.982 463 E CA 2.351 58.751 56.400 -0.000 0.000 0.803 463 E CB -1.000 28.699 29.700 -0.001 0.000 0.755 463 E HN 0.919 nan 8.360 nan 0.000 0.453 464 M N 0.863 120.463 119.600 0.001 0.000 2.200 464 M HA 0.076 4.556 4.480 0.000 0.000 0.265 464 M C 2.353 178.654 176.300 0.001 0.000 1.066 464 M CA 2.384 57.685 55.300 0.001 0.000 1.127 464 M CB -2.055 30.546 32.600 0.001 0.000 1.379 464 M HN 0.808 nan 8.290 nan 0.000 0.420 465 N N 0.472 119.172 118.700 0.001 0.000 2.573 465 N HA 0.186 4.926 4.740 0.000 0.000 0.187 465 N C 1.809 177.319 175.510 0.000 0.000 1.107 465 N CA 2.433 55.483 53.050 0.001 0.000 0.918 465 N CB -0.820 37.668 38.487 0.001 0.000 0.966 465 N HN 0.990 nan 8.380 nan 0.000 0.448 466 Q N -1.400 118.399 119.800 -0.000 0.000 2.103 466 Q HA 0.450 4.790 4.340 0.000 0.000 0.193 466 Q C 1.645 177.645 176.000 -0.001 0.000 0.986 466 Q CA 1.249 57.052 55.803 -0.001 0.000 0.834 466 Q CB -0.993 27.744 28.738 -0.001 0.000 0.915 466 Q HN 1.132 nan 8.270 nan 0.000 0.483 467 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 467 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 467 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 467 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 467 Y HN 0.000 nan 8.280 nan 0.000 0.758