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_S DATA FIRST_RESID 29 DATA SEQUENCE PDTTMIQKLI DEHNPEPLLK GVRYYMCEND IEKKRRTYYD AAGQQLVDDT DATA SEQUENCE KTNNRTSHAW HKLFVDQKTQ YLVGEPVTFT SDNKTLLEYV NELADDDFDD DATA SEQUENCE ILNETVKNMS NKGIEYWHPF VDEEGEFDYV IFPAEEMIVV YXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX WGRVPIIPFK NNEEMVSDLK FYKDLIDNYD SITSSTMDSF DATA SEQUENCE SDFQQIVYVL KNYDGENPKE FTANLRYHSV IKVSGDGGVD TLRAEIPVDS DATA SEQUENCE AAKELERIQD ELYKSAQAVD NSPETIGGGA TGPALEKLYA LLDLKANMAE DATA SEQUENCE RKIRAGLRLF FWFFAEYLRN TGKGDFNPDK ELTMTFTRTR IQNDSEIVQS DATA SEQUENCE LVQGVTGGIM SKETAVARNP FVQDPEEELA RIEEEMNQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.306 177.300 0.011 0.000 1.155 29 P CA 0.000 63.108 63.100 0.013 0.000 0.800 29 P CB 0.000 31.709 31.700 0.014 0.000 0.726 30 D N -0.896 119.509 120.400 0.009 0.000 2.181 30 D HA 0.397 5.037 4.640 0.000 0.000 0.248 30 D C 0.195 176.499 176.300 0.006 0.000 1.020 30 D CA -0.187 53.818 54.000 0.008 0.000 0.891 30 D CB 2.229 43.034 40.800 0.008 0.000 1.187 30 D HN 0.300 nan 8.370 nan 0.000 0.443 31 T N 1.052 115.610 114.554 0.006 0.000 3.009 31 T HA -0.030 4.320 4.350 0.000 0.000 0.258 31 T C 1.730 176.432 174.700 0.004 0.000 1.063 31 T CA 0.765 62.867 62.100 0.004 0.000 1.139 31 T CB 0.103 68.973 68.868 0.004 0.000 0.890 31 T HN 0.411 nan 8.240 nan 0.000 0.471 32 T N 3.386 117.943 114.554 0.005 0.000 2.857 32 T HA -0.002 4.348 4.350 0.000 0.000 0.266 32 T C 2.090 176.794 174.700 0.007 0.000 1.048 32 T CA 1.037 63.140 62.100 0.006 0.000 1.139 32 T CB -0.306 68.566 68.868 0.006 0.000 0.874 32 T HN 0.429 nan 8.240 nan 0.000 0.455 33 M N 0.809 120.413 119.600 0.007 0.000 2.175 33 M HA -0.001 4.479 4.480 0.000 0.000 0.264 33 M C 2.095 178.400 176.300 0.008 0.000 1.063 33 M CA 1.656 56.961 55.300 0.009 0.000 1.119 33 M CB -0.703 31.903 32.600 0.009 0.000 1.377 33 M HN 0.186 nan 8.290 nan 0.000 0.415 34 I N 0.970 121.543 120.570 0.004 0.000 2.163 34 I HA -0.308 3.862 4.170 0.000 0.000 0.243 34 I C 2.737 178.855 176.117 0.000 0.000 1.085 34 I CA 1.625 62.925 61.300 -0.000 0.000 1.347 34 I CB -0.445 37.553 38.000 -0.003 0.000 1.044 34 I HN 0.416 nan 8.210 nan 0.000 0.408 35 Q N 1.341 121.143 119.800 0.003 0.000 2.061 35 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 35 Q C 2.066 178.074 176.000 0.013 0.000 0.984 35 Q CA 1.837 57.643 55.803 0.006 0.000 0.846 35 Q CB -0.178 28.563 28.738 0.006 0.000 0.902 35 Q HN 0.281 nan 8.270 nan 0.000 0.421 36 K N -0.452 119.957 120.400 0.014 0.000 2.020 36 K HA -0.156 4.164 4.320 0.000 0.000 0.212 36 K C 2.164 178.781 176.600 0.028 0.000 1.050 36 K CA 1.581 57.880 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 0.223 nan 8.250 nan 0.000 0.443 37 L N 0.727 121.966 121.223 0.026 0.000 2.012 37 L HA -0.243 4.097 4.340 0.000 0.000 0.210 37 L C 2.381 179.283 176.870 0.053 0.000 1.073 37 L CA 1.325 56.186 54.840 0.036 0.000 0.748 37 L CB -0.397 41.672 42.059 0.017 0.000 0.891 37 L HN 0.225 nan 8.230 nan 0.000 0.431 38 I N -0.256 120.329 120.570 0.025 0.000 2.179 38 I HA -0.306 3.864 4.170 0.000 0.000 0.242 38 I C 1.963 178.122 176.117 0.071 0.000 1.088 38 I CA 1.408 62.724 61.300 0.026 0.000 1.357 38 I CB -0.362 37.636 38.000 -0.004 0.000 1.051 38 I HN 0.279 nan 8.210 nan 0.000 0.409 39 D N 0.168 120.598 120.400 0.049 0.000 2.183 39 D HA -0.182 4.458 4.640 0.000 0.000 0.203 39 D C 2.062 178.392 176.300 0.051 0.000 0.969 39 D CA 0.789 54.816 54.000 0.045 0.000 0.842 39 D CB -0.208 40.608 40.800 0.027 0.000 0.957 39 D HN 0.397 nan 8.370 nan 0.000 0.484 40 E N 0.432 120.666 120.200 0.056 0.000 2.152 40 E HA -0.164 4.186 4.350 0.000 0.000 0.192 40 E C 0.307 176.943 176.600 0.061 0.000 0.983 40 E CA 0.158 56.587 56.400 0.048 0.000 0.818 40 E CB -0.042 29.682 29.700 0.040 0.000 0.758 40 E HN 0.335 nan 8.360 nan 0.000 0.467 41 H N 1.684 120.757 119.070 0.005 0.000 2.897 41 H HA 0.029 4.585 4.556 0.000 0.000 0.347 41 H C -0.458 174.873 175.328 0.005 0.000 1.068 41 H CA 0.787 56.839 56.048 0.007 0.000 1.426 41 H CB 0.393 30.160 29.762 0.008 0.000 1.410 41 H HN 0.123 nan 8.280 nan 0.000 0.597 42 N N 4.830 123.221 118.700 -0.515 0.000 2.454 42 N HA 0.172 4.912 4.740 0.000 0.000 0.291 42 N C -2.769 172.535 175.510 -0.343 0.000 1.079 42 N CA -1.976 50.905 53.050 -0.283 0.000 0.893 42 N CB 2.000 40.397 38.487 -0.150 0.000 1.512 42 N HN 0.359 nan 8.380 nan 0.000 0.497 43 P HA 0.054 nan 4.420 nan 0.000 0.251 43 P C 0.888 178.170 177.300 -0.031 0.000 1.223 43 P CA 0.415 63.497 63.100 -0.030 0.000 0.796 43 P CB 0.412 32.161 31.700 0.083 0.000 1.068 44 E N 1.168 121.343 120.200 -0.042 0.000 2.097 44 E HA -0.183 4.167 4.350 0.000 0.000 0.196 44 E C -0.764 175.811 176.600 -0.041 0.000 1.000 44 E CA 1.346 57.729 56.400 -0.029 0.000 0.804 44 E CB -2.415 27.269 29.700 -0.027 0.000 0.740 44 E HN 0.286 nan 8.360 nan 0.000 0.454 45 P HA -0.100 nan 4.420 nan 0.000 0.217 45 P C 1.315 178.578 177.300 -0.062 0.000 1.150 45 P CA 1.062 64.117 63.100 -0.075 0.000 0.832 45 P CB -0.012 31.637 31.700 -0.084 0.000 0.787 46 L N -1.896 119.305 121.223 -0.037 0.000 2.418 46 L HA 0.024 4.364 4.340 0.000 0.000 0.218 46 L C 2.109 178.980 176.870 0.002 0.000 1.125 46 L CA 0.621 55.455 54.840 -0.011 0.000 0.835 46 L CB -0.523 41.552 42.059 0.027 0.000 0.953 46 L HN -0.029 nan 8.230 nan 0.000 0.454 47 L N -0.753 120.473 121.223 0.005 0.000 2.416 47 L HA -0.035 4.305 4.340 0.000 0.000 0.216 47 L C 2.382 179.273 176.870 0.034 0.000 1.098 47 L CA 0.214 55.069 54.840 0.025 0.000 0.840 47 L CB -0.161 41.917 42.059 0.031 0.000 0.981 47 L HN 0.104 nan 8.230 nan 0.000 0.462 48 K N 0.916 121.316 120.400 0.001 0.000 2.030 48 K HA -0.237 4.083 4.320 0.000 0.000 0.222 48 K C 1.986 178.586 176.600 0.001 0.000 1.056 48 K CA 2.170 58.449 56.287 -0.015 0.000 0.957 48 K CB -0.773 31.654 32.500 -0.122 0.000 0.727 48 K HN 0.310 nan 8.250 nan 0.000 0.452 49 G N -0.355 108.411 108.800 -0.056 0.000 2.446 49 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 49 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 49 G C 1.518 176.537 174.900 0.198 0.000 1.168 49 G CA 1.311 46.397 45.100 -0.023 0.000 0.771 49 G HN 0.231 nan 8.290 nan 0.000 0.551 50 V N 1.373 121.377 119.914 0.149 0.000 2.324 50 V HA -0.175 3.945 4.120 0.000 0.000 0.250 50 V C 3.435 179.657 176.094 0.212 0.000 1.060 50 V CA 2.886 65.277 62.300 0.153 0.000 1.042 50 V CB -1.333 30.531 31.823 0.068 0.000 0.650 50 V HN 0.585 nan 8.190 nan 0.000 0.450 51 R N -0.982 119.632 120.500 0.190 0.000 2.066 51 R HA -0.184 4.156 4.340 0.000 0.000 0.232 51 R C 2.091 178.516 176.300 0.208 0.000 1.131 51 R CA 2.078 58.283 56.100 0.174 0.000 0.955 51 R CB -1.553 28.837 30.300 0.151 0.000 0.851 51 R HN 0.617 nan 8.270 nan 0.000 0.432 52 Y N -0.724 119.634 120.300 0.096 0.000 2.145 52 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 52 Y C 2.313 178.368 175.900 0.258 0.000 1.145 52 Y CA 1.326 59.498 58.100 0.121 0.000 1.148 52 Y CB -0.871 37.593 38.460 0.007 0.000 0.981 52 Y HN 0.447 nan 8.280 nan 0.000 0.507 53 Y N -0.400 120.172 120.300 0.453 0.000 2.283 53 Y HA -0.293 4.257 4.550 0.000 0.000 0.285 53 Y C 1.689 177.661 175.900 0.119 0.000 1.176 53 Y CA 1.370 59.651 58.100 0.302 0.000 1.229 53 Y CB -0.104 38.496 38.460 0.234 0.000 0.975 53 Y HN 0.017 nan 8.280 nan 0.000 0.537 54 M N -0.569 119.192 119.600 0.268 0.000 2.493 54 M HA 0.097 4.577 4.480 0.000 0.000 0.244 54 M C 0.387 176.692 176.300 0.008 0.000 1.182 54 M CA 0.035 55.415 55.300 0.133 0.000 0.981 54 M CB -1.445 31.237 32.600 0.137 0.000 1.551 54 M HN 0.367 nan 8.290 nan 0.000 0.476 55 C N 3.148 122.426 119.300 -0.036 0.000 3.744 55 C HA -0.140 4.320 4.460 0.000 0.000 0.290 55 C C 0.393 175.310 174.990 -0.123 0.000 1.385 55 C CA 0.400 59.350 59.018 -0.114 0.000 2.099 55 C CB -2.636 25.022 27.740 -0.137 0.000 1.359 55 C HN 0.500 nan 8.230 nan 0.000 0.629 56 E N 0.647 120.772 120.200 -0.126 0.000 2.561 56 E HA 0.249 4.599 4.350 0.000 0.000 0.225 56 E C -0.157 176.262 176.600 -0.302 0.000 1.035 56 E CA -0.216 56.103 56.400 -0.135 0.000 0.904 56 E CB 0.569 30.241 29.700 -0.047 0.000 1.291 56 E HN 0.594 nan 8.360 nan 0.000 0.444 57 N N 1.373 119.825 118.700 -0.414 0.000 2.495 57 N HA 0.067 4.807 4.740 0.000 0.000 0.280 57 N C 0.642 175.973 175.510 -0.298 0.000 1.168 57 N CA -0.593 52.000 53.050 -0.761 0.000 0.978 57 N CB 0.795 38.844 38.487 -0.730 0.000 1.191 57 N HN 0.091 nan 8.380 nan 0.000 0.497 58 D N 0.376 120.706 120.400 -0.116 0.000 2.322 58 D HA -0.161 4.479 4.640 0.000 0.000 0.210 58 D C 1.410 177.725 176.300 0.024 0.000 0.983 58 D CA 0.642 54.679 54.000 0.062 0.000 0.902 58 D CB 0.060 40.965 40.800 0.175 0.000 0.905 58 D HN 0.512 nan 8.370 nan 0.000 0.483 59 I N 0.729 121.296 120.570 -0.005 0.000 2.928 59 I HA -0.137 4.033 4.170 0.000 0.000 0.266 59 I C 1.082 177.197 176.117 -0.003 0.000 1.234 59 I CA 0.748 62.058 61.300 0.017 0.000 1.483 59 I CB 0.130 38.156 38.000 0.043 0.000 1.097 59 I HN -0.122 nan 8.210 nan 0.000 0.455 60 E N 1.157 121.338 120.200 -0.032 0.000 2.515 60 E HA -0.171 4.179 4.350 0.000 0.000 0.201 60 E C 1.309 177.902 176.600 -0.011 0.000 1.071 60 E CA 0.543 56.926 56.400 -0.028 0.000 0.880 60 E CB -0.060 29.612 29.700 -0.047 0.000 0.828 60 E HN 0.581 nan 8.360 nan 0.000 0.540 61 K N 0.835 121.235 120.400 0.000 0.000 2.367 61 K HA 0.059 4.379 4.320 0.000 0.000 0.194 61 K C 0.980 177.586 176.600 0.011 0.000 1.027 61 K CA -0.108 56.183 56.287 0.007 0.000 1.075 61 K CB 0.452 32.961 32.500 0.014 0.000 0.845 61 K HN -0.092 nan 8.250 nan 0.000 0.529 62 K N 2.183 122.592 120.400 0.014 0.000 2.412 62 K HA 0.036 4.356 4.320 0.000 0.000 0.281 62 K C -0.554 176.055 176.600 0.015 0.000 1.027 62 K CA 0.193 56.491 56.287 0.020 0.000 0.989 62 K CB 0.542 33.058 32.500 0.027 0.000 0.935 62 K HN -0.118 nan 8.250 nan 0.000 0.475 63 R N 3.808 124.318 120.500 0.016 0.000 2.698 63 R HA 0.277 4.617 4.340 0.000 0.000 0.275 63 R C -0.799 175.513 176.300 0.019 0.000 1.001 63 R CA -0.907 55.201 56.100 0.014 0.000 0.896 63 R CB 1.600 31.904 30.300 0.007 0.000 1.218 63 R HN 0.683 nan 8.270 nan 0.000 0.462 64 R N 1.083 121.597 120.500 0.024 0.000 2.235 64 R HA 0.187 4.527 4.340 0.000 0.000 0.338 64 R C 0.649 176.979 176.300 0.050 0.000 1.087 64 R CA -0.157 55.963 56.100 0.033 0.000 0.948 64 R CB 0.918 31.236 30.300 0.029 0.000 1.099 64 R HN 0.677 nan 8.270 nan 0.000 0.483 65 T N 0.489 115.071 114.554 0.047 0.000 2.880 65 T HA 0.565 4.915 4.350 0.000 0.000 0.279 65 T C -0.444 174.340 174.700 0.140 0.000 0.990 65 T CA -0.457 61.670 62.100 0.045 0.000 0.938 65 T CB 1.068 69.885 68.868 -0.086 0.000 1.206 65 T HN 0.605 nan 8.240 nan 0.000 0.573 66 Y N -2.105 118.095 120.300 -0.166 0.000 2.818 66 Y HA 0.627 5.177 4.550 0.000 0.000 0.341 66 Y C -2.485 173.263 175.900 -0.253 0.000 1.283 66 Y CA -1.800 56.244 58.100 -0.094 0.000 1.075 66 Y CB 0.761 39.215 38.460 -0.011 0.000 1.370 66 Y HN 0.671 nan 8.280 nan 0.000 0.448 67 Y N 1.732 121.835 120.300 -0.329 0.000 2.393 67 Y HA 0.393 4.943 4.550 0.000 0.000 0.341 67 Y C 0.129 175.792 175.900 -0.395 0.000 0.988 67 Y CA -0.484 57.391 58.100 -0.376 0.000 1.078 67 Y CB 1.665 40.046 38.460 -0.131 0.000 1.203 67 Y HN 0.789 nan 8.280 nan 0.000 0.453 68 D N 0.924 121.177 120.400 -0.245 0.000 2.348 68 D HA 0.357 4.997 4.640 0.000 0.000 0.272 68 D C 1.266 177.576 176.300 0.017 0.000 1.237 68 D CA 0.779 54.706 54.000 -0.122 0.000 1.042 68 D CB 0.678 41.405 40.800 -0.121 0.000 1.117 68 D HN 0.618 nan 8.370 nan 0.000 0.548 69 A N -0.094 122.741 122.820 0.026 0.000 1.836 69 A HA -0.013 4.307 4.320 0.000 0.000 0.215 69 A C 1.526 179.125 177.584 0.025 0.000 1.214 69 A CA 2.195 54.252 52.037 0.032 0.000 0.636 69 A CB -1.376 17.640 19.000 0.026 0.000 0.847 69 A HN 0.507 nan 8.150 nan 0.000 0.451 70 A N -0.857 121.974 122.820 0.018 0.000 3.117 70 A HA 0.473 4.793 4.320 0.000 0.000 0.255 70 A C 1.247 178.850 177.584 0.031 0.000 1.583 70 A CA 0.614 52.661 52.037 0.016 0.000 1.234 70 A CB -1.700 17.306 19.000 0.010 0.000 1.076 70 A HN 2.228 nan 8.150 nan 0.000 0.653 71 G N -0.057 108.779 108.800 0.060 0.000 2.366 71 G HA2 -0.288 3.672 3.960 0.000 0.000 0.299 71 G HA3 -0.288 3.672 3.960 0.000 0.000 0.299 71 G C 0.101 175.121 174.900 0.200 0.000 1.020 71 G CA 0.682 45.877 45.100 0.158 0.000 1.026 71 G HN 0.877 nan 8.290 nan 0.000 0.512 72 Q N -0.284 119.554 119.800 0.062 0.000 2.441 72 Q HA 0.413 4.753 4.340 0.000 0.000 0.234 72 Q C 0.714 176.564 176.000 -0.249 0.000 1.078 72 Q CA -0.485 55.287 55.803 -0.051 0.000 0.907 72 Q CB 0.368 29.067 28.738 -0.067 0.000 1.269 72 Q HN 0.578 nan 8.270 nan 0.000 0.502 73 Q N 3.793 123.389 119.800 -0.340 0.000 2.247 73 Q HA 0.165 4.505 4.340 0.000 0.000 0.288 73 Q C -1.425 174.323 176.000 -0.419 0.000 1.079 73 Q CA 0.437 55.832 55.803 -0.680 0.000 0.932 73 Q CB 0.440 28.830 28.738 -0.580 0.000 1.133 73 Q HN 0.666 nan 8.270 nan 0.000 0.377 74 L N 3.974 124.917 121.223 -0.467 0.000 2.445 74 L HA 0.451 4.791 4.340 0.000 0.000 0.262 74 L C -0.884 175.967 176.870 -0.031 0.000 0.974 74 L CA -1.034 53.666 54.840 -0.233 0.000 0.822 74 L CB 2.242 44.139 42.059 -0.270 0.000 1.339 74 L HN 0.432 nan 8.230 nan 0.000 0.409 75 V N 2.689 122.625 119.914 0.036 0.000 2.843 75 V HA 0.100 4.220 4.120 0.000 0.000 0.305 75 V C -0.431 175.765 176.094 0.170 0.000 1.065 75 V CA 0.034 62.385 62.300 0.084 0.000 1.116 75 V CB 1.273 33.118 31.823 0.037 0.000 0.968 75 V HN 0.779 nan 8.190 nan 0.000 0.487 76 D N 2.685 123.151 120.400 0.110 0.000 2.492 76 D HA 0.292 4.932 4.640 0.000 0.000 0.248 76 D C 0.409 176.688 176.300 -0.036 0.000 1.101 76 D CA 0.115 54.113 54.000 -0.004 0.000 0.840 76 D CB 1.706 42.357 40.800 -0.248 0.000 1.209 76 D HN 0.547 nan 8.370 nan 0.000 0.524 77 D N 1.769 122.148 120.400 -0.036 0.000 2.378 77 D HA -0.121 4.519 4.640 0.000 0.000 0.222 77 D C 1.529 177.805 176.300 -0.040 0.000 0.980 77 D CA 1.422 55.406 54.000 -0.027 0.000 0.907 77 D CB -0.328 40.462 40.800 -0.017 0.000 0.899 77 D HN 0.514 nan 8.370 nan 0.000 0.527 78 T N -0.065 114.447 114.554 -0.071 0.000 2.708 78 T HA -0.003 4.347 4.350 0.000 0.000 0.266 78 T C 1.027 175.702 174.700 -0.042 0.000 1.037 78 T CA 1.045 63.105 62.100 -0.068 0.000 1.146 78 T CB -0.042 68.761 68.868 -0.107 0.000 0.865 78 T HN 0.444 nan 8.240 nan 0.000 0.435 79 K N 1.784 122.162 120.400 -0.037 0.000 2.123 79 K HA 0.412 4.732 4.320 0.000 0.000 0.259 79 K C -0.340 176.258 176.600 -0.003 0.000 0.960 79 K CA -0.458 55.820 56.287 -0.015 0.000 0.872 79 K CB 1.374 33.867 32.500 -0.011 0.000 1.079 79 K HN 0.056 nan 8.250 nan 0.000 0.440 80 T N 1.117 115.676 114.554 0.007 0.000 2.919 80 T HA 0.038 4.388 4.350 0.000 0.000 0.302 80 T C 0.125 174.834 174.700 0.016 0.000 1.031 80 T CA -0.438 61.669 62.100 0.012 0.000 1.127 80 T CB 0.251 69.130 68.868 0.018 0.000 0.952 80 T HN 0.547 nan 8.240 nan 0.000 0.540 81 N N 2.530 121.238 118.700 0.013 0.000 2.898 81 N HA 0.070 4.810 4.740 0.000 0.000 0.245 81 N C -0.498 175.020 175.510 0.014 0.000 1.185 81 N CA -0.461 52.598 53.050 0.016 0.000 0.879 81 N CB 0.281 38.775 38.487 0.012 0.000 1.157 81 N HN 0.561 nan 8.380 nan 0.000 0.503 82 N N 2.324 121.036 118.700 0.020 0.000 2.483 82 N HA 0.040 4.780 4.740 0.000 0.000 0.264 82 N C -0.831 174.689 175.510 0.017 0.000 1.197 82 N CA 0.227 53.287 53.050 0.016 0.000 0.927 82 N CB 0.495 38.998 38.487 0.026 0.000 1.065 82 N HN 0.573 nan 8.380 nan 0.000 0.461 83 R N 1.967 122.469 120.500 0.003 0.000 2.545 83 R HA 0.254 4.595 4.340 0.000 0.000 0.289 83 R C -1.411 174.881 176.300 -0.013 0.000 1.327 83 R CA -0.666 55.438 56.100 0.006 0.000 1.040 83 R CB -0.194 30.109 30.300 0.004 0.000 1.176 83 R HN 0.254 nan 8.270 nan 0.000 0.518 84 T N 2.187 116.742 114.554 0.002 0.000 2.771 84 T HA 0.271 4.621 4.350 0.000 0.000 0.291 84 T C 0.106 174.794 174.700 -0.021 0.000 0.954 84 T CA -0.420 61.650 62.100 -0.049 0.000 1.045 84 T CB 1.145 69.984 68.868 -0.050 0.000 0.917 84 T HN 0.609 nan 8.240 nan 0.000 0.484 85 S N 3.125 118.755 115.700 -0.117 0.000 2.530 85 S HA 0.371 4.841 4.470 0.000 0.000 0.322 85 S C -0.485 174.021 174.600 -0.157 0.000 1.085 85 S CA -1.033 57.125 58.200 -0.070 0.000 1.096 85 S CB 0.421 63.541 63.200 -0.134 0.000 0.988 85 S HN 0.678 nan 8.310 nan 0.000 0.466 86 H N 2.283 121.304 119.070 -0.082 0.000 2.722 86 H HA 0.281 4.837 4.556 0.000 0.000 0.328 86 H C 1.008 176.169 175.328 -0.279 0.000 1.067 86 H CA 0.064 55.968 56.048 -0.240 0.000 1.447 86 H CB 1.394 30.966 29.762 -0.317 0.000 1.469 86 H HN 0.903 nan 8.280 nan 0.000 0.544 87 A N 3.744 126.358 122.820 -0.344 0.000 2.236 87 A HA -0.057 4.263 4.320 0.000 0.000 0.214 87 A C 1.598 178.998 177.584 -0.306 0.000 1.287 87 A CA -0.273 51.583 52.037 -0.300 0.000 0.909 87 A CB -0.748 18.046 19.000 -0.343 0.000 0.839 87 A HN 0.854 nan 8.150 nan 0.000 0.486 88 W N -1.341 119.791 121.300 -0.281 0.000 2.318 88 W HA -0.271 4.389 4.660 0.000 0.000 0.313 88 W C 2.284 178.337 176.519 -0.776 0.000 1.221 88 W CA 1.523 58.493 57.345 -0.624 0.000 1.266 88 W CB -0.220 28.940 29.460 -0.501 0.000 1.150 88 W HN 0.742 nan 8.180 nan 0.000 0.496 89 H N 0.784 119.843 119.070 -0.019 0.000 2.353 89 H HA -0.157 4.399 4.556 0.000 0.000 0.300 89 H C 2.096 177.437 175.328 0.023 0.000 1.090 89 H CA 2.336 58.488 56.048 0.173 0.000 1.327 89 H CB -0.285 29.711 29.762 0.390 0.000 1.383 89 H HN 0.056 nan 8.280 nan 0.000 0.508 90 K N -0.280 119.936 120.400 -0.307 0.000 2.097 90 K HA -0.111 4.209 4.320 0.000 0.000 0.205 90 K C 2.181 178.514 176.600 -0.445 0.000 1.050 90 K CA 1.249 57.132 56.287 -0.674 0.000 0.938 90 K CB -0.242 31.703 32.500 -0.925 0.000 0.718 90 K HN 0.325 nan 8.250 nan 0.000 0.442 91 L N 0.598 121.583 121.223 -0.397 0.000 2.017 91 L HA -0.119 4.221 4.340 0.000 0.000 0.208 91 L C 1.888 178.669 176.870 -0.148 0.000 1.073 91 L CA 1.599 56.259 54.840 -0.299 0.000 0.745 91 L CB -0.418 41.422 42.059 -0.364 0.000 0.894 91 L HN 0.120 nan 8.230 nan 0.000 0.432 92 F N -1.175 118.713 119.950 -0.104 0.000 2.102 92 F HA -0.147 4.380 4.527 0.000 0.000 0.298 92 F C 2.476 178.236 175.800 -0.067 0.000 1.105 92 F CA 1.249 59.182 58.000 -0.112 0.000 1.239 92 F CB -1.527 37.368 39.000 -0.175 0.000 0.991 92 F HN -0.128 nan 8.300 nan 0.000 0.474 93 V N 0.229 120.197 119.914 0.090 0.000 2.255 93 V HA -0.291 3.829 4.120 0.000 0.000 0.247 93 V C 2.215 178.385 176.094 0.126 0.000 1.051 93 V CA 2.174 64.530 62.300 0.094 0.000 1.018 93 V CB -0.573 31.295 31.823 0.075 0.000 0.641 93 V HN 0.224 nan 8.190 nan 0.000 0.445 94 D N -0.681 119.785 120.400 0.110 0.000 2.133 94 D HA -0.243 4.397 4.640 0.000 0.000 0.195 94 D C 2.184 178.540 176.300 0.092 0.000 0.997 94 D CA 1.774 55.836 54.000 0.104 0.000 0.840 94 D CB -0.183 40.644 40.800 0.046 0.000 0.947 94 D HN 0.563 nan 8.370 nan 0.000 0.452 95 Q N 0.640 120.489 119.800 0.082 0.000 2.061 95 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 95 Q C 2.135 178.190 176.000 0.092 0.000 0.984 95 Q CA 1.833 57.681 55.803 0.075 0.000 0.846 95 Q CB 0.023 28.799 28.738 0.064 0.000 0.902 95 Q HN 0.127 nan 8.270 nan 0.000 0.421 96 K N -0.558 119.900 120.400 0.096 0.000 2.026 96 K HA -0.137 4.183 4.320 0.000 0.000 0.208 96 K C 1.911 178.603 176.600 0.154 0.000 1.048 96 K CA 2.011 58.371 56.287 0.121 0.000 0.929 96 K CB -0.271 32.291 32.500 0.103 0.000 0.713 96 K HN 0.165 nan 8.250 nan 0.000 0.439 97 T N 0.784 115.410 114.554 0.120 0.000 2.595 97 T HA -0.233 4.117 4.350 0.000 0.000 0.264 97 T C 1.818 176.589 174.700 0.119 0.000 1.058 97 T CA 1.765 63.923 62.100 0.097 0.000 1.166 97 T CB -0.534 68.380 68.868 0.077 0.000 0.863 97 T HN 0.362 nan 8.240 nan 0.000 0.415 98 Q N -0.079 119.799 119.800 0.128 0.000 2.173 98 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 98 Q C 1.946 178.062 176.000 0.193 0.000 0.989 98 Q CA 1.686 57.571 55.803 0.137 0.000 0.872 98 Q CB -0.690 28.125 28.738 0.129 0.000 0.909 98 Q HN 0.656 nan 8.270 nan 0.000 0.420 99 Y N -0.388 119.957 120.300 0.075 0.000 2.200 99 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 99 Y C 1.629 177.585 175.900 0.094 0.000 1.137 99 Y CA 1.552 59.706 58.100 0.090 0.000 1.163 99 Y CB -0.035 38.478 38.460 0.089 0.000 0.988 99 Y HN 0.161 nan 8.280 nan 0.000 0.518 100 L N -2.033 119.281 121.223 0.153 0.000 2.127 100 L HA -0.069 4.271 4.340 0.000 0.000 0.203 100 L C 1.697 178.658 176.870 0.151 0.000 1.080 100 L CA 0.800 55.707 54.840 0.112 0.000 0.768 100 L CB -0.213 41.925 42.059 0.131 0.000 0.924 100 L HN -0.059 nan 8.230 nan 0.000 0.444 101 V N -1.148 118.827 119.914 0.102 0.000 3.502 101 V HA 0.194 4.314 4.120 0.000 0.000 0.288 101 V C 2.095 178.201 176.094 0.020 0.000 1.461 101 V CA 0.701 63.031 62.300 0.050 0.000 1.029 101 V CB 0.539 32.375 31.823 0.022 0.000 0.843 101 V HN 0.396 nan 8.190 nan 0.000 0.438 102 G N 0.390 109.217 108.800 0.045 0.000 2.469 102 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 102 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 102 G C 0.679 175.592 174.900 0.021 0.000 1.150 102 G CA 0.675 45.800 45.100 0.042 0.000 0.763 102 G HN 0.455 nan 8.290 nan 0.000 0.561 103 E N 1.232 121.436 120.200 0.005 0.000 2.200 103 E HA 0.292 4.642 4.350 0.000 0.000 0.283 103 E C -2.300 174.274 176.600 -0.043 0.000 1.015 103 E CA -2.235 54.157 56.400 -0.015 0.000 0.819 103 E CB 1.306 30.991 29.700 -0.026 0.000 1.081 103 E HN 0.036 nan 8.360 nan 0.000 0.397 104 P HA -0.106 nan 4.420 nan 0.000 0.263 104 P C -0.414 176.796 177.300 -0.149 0.000 1.168 104 P CA 0.184 63.258 63.100 -0.042 0.000 0.759 104 P CB 0.381 32.082 31.700 0.002 0.000 0.782 105 V N 3.491 123.266 119.914 -0.231 0.000 2.655 105 V HA 0.104 4.224 4.120 0.000 0.000 0.300 105 V C 0.736 176.411 176.094 -0.699 0.000 1.044 105 V CA 0.441 62.414 62.300 -0.545 0.000 1.095 105 V CB 0.185 31.602 31.823 -0.676 0.000 0.952 105 V HN 0.517 nan 8.190 nan 0.000 0.485 106 T N 5.563 119.678 114.554 -0.732 0.000 2.797 106 T HA 0.684 5.034 4.350 0.000 0.000 0.279 106 T C -0.639 173.646 174.700 -0.691 0.000 0.991 106 T CA -0.046 61.722 62.100 -0.553 0.000 0.979 106 T CB 0.703 69.417 68.868 -0.258 0.000 0.943 106 T HN 0.345 nan 8.240 nan 0.000 0.444 107 F N 1.285 121.188 119.950 -0.079 0.000 2.492 107 F HA 0.661 5.188 4.527 0.000 0.000 0.327 107 F C 0.714 176.467 175.800 -0.079 0.000 1.079 107 F CA -0.838 57.103 58.000 -0.099 0.000 0.967 107 F CB 2.147 41.041 39.000 -0.176 0.000 1.169 107 F HN 0.381 nan 8.300 nan 0.000 0.472 108 T N 0.460 115.082 114.554 0.113 0.000 2.952 108 T HA 0.664 5.014 4.350 0.000 0.000 0.305 108 T C -0.833 173.887 174.700 0.034 0.000 1.064 108 T CA -0.967 61.163 62.100 0.051 0.000 1.008 108 T CB 1.732 70.617 68.868 0.028 0.000 1.078 108 T HN 0.762 nan 8.240 nan 0.000 0.459 109 S N 0.657 116.364 115.700 0.010 0.000 2.688 109 S HA 0.573 5.043 4.470 0.000 0.000 0.275 109 S C -0.958 173.644 174.600 0.002 0.000 1.175 109 S CA -0.772 57.429 58.200 0.002 0.000 0.818 109 S CB 1.493 64.678 63.200 -0.024 0.000 1.157 109 S HN 0.418 nan 8.310 nan 0.000 0.482 110 D N 0.600 121.005 120.400 0.008 0.000 2.360 110 D HA 0.229 4.869 4.640 0.000 0.000 0.210 110 D C -0.162 176.145 176.300 0.012 0.000 1.047 110 D CA 0.172 54.179 54.000 0.012 0.000 0.854 110 D CB -0.035 40.777 40.800 0.019 0.000 0.936 110 D HN 0.424 nan 8.370 nan 0.000 0.514 111 N N 1.123 119.826 118.700 0.005 0.000 2.482 111 N HA 0.047 4.787 4.740 0.000 0.000 0.242 111 N C 0.744 176.234 175.510 -0.034 0.000 1.100 111 N CA 0.001 53.055 53.050 0.007 0.000 0.946 111 N CB 0.772 39.269 38.487 0.017 0.000 1.227 111 N HN -0.254 nan 8.380 nan 0.000 0.508 112 K N 0.812 121.207 120.400 -0.009 0.000 2.217 112 K HA 0.049 4.369 4.320 0.000 0.000 0.202 112 K C 1.426 178.006 176.600 -0.033 0.000 1.051 112 K CA 1.112 57.386 56.287 -0.022 0.000 0.952 112 K CB 0.004 32.500 32.500 -0.007 0.000 0.736 112 K HN 0.478 nan 8.250 nan 0.000 0.453 113 T N 1.026 115.580 114.554 0.000 0.000 2.777 113 T HA -0.109 4.241 4.350 0.000 0.000 0.266 113 T C 1.641 176.320 174.700 -0.035 0.000 1.040 113 T CA 1.060 63.182 62.100 0.038 0.000 1.141 113 T CB -0.240 68.744 68.868 0.194 0.000 0.868 113 T HN 0.109 nan 8.240 nan 0.000 0.444 114 L N 1.052 122.096 121.223 -0.297 0.000 2.017 114 L HA 0.071 4.412 4.340 0.000 0.000 0.208 114 L C 2.217 178.948 176.870 -0.232 0.000 1.073 114 L CA 1.479 55.972 54.840 -0.578 0.000 0.745 114 L CB -0.961 40.636 42.059 -0.770 0.000 0.894 114 L HN 0.114 nan 8.230 nan 0.000 0.432 115 L N 0.013 121.135 121.223 -0.169 0.000 2.013 115 L HA -0.247 4.093 4.340 0.000 0.000 0.212 115 L C 2.459 179.272 176.870 -0.096 0.000 1.073 115 L CA 1.972 56.739 54.840 -0.122 0.000 0.753 115 L CB -0.719 41.297 42.059 -0.072 0.000 0.890 115 L HN 0.445 nan 8.230 nan 0.000 0.432 116 E N -1.552 118.594 120.200 -0.091 0.000 2.023 116 E HA -0.292 4.058 4.350 0.000 0.000 0.196 116 E C 2.203 178.744 176.600 -0.099 0.000 1.003 116 E CA 2.043 58.373 56.400 -0.118 0.000 0.809 116 E CB -0.482 29.107 29.700 -0.185 0.000 0.755 116 E HN 0.553 nan 8.360 nan 0.000 0.449 117 Y N 0.519 120.803 120.300 -0.027 0.000 2.193 117 Y HA -0.255 4.295 4.550 0.000 0.000 0.285 117 Y C 2.416 178.363 175.900 0.077 0.000 1.166 117 Y CA 0.886 59.039 58.100 0.088 0.000 1.181 117 Y CB -0.172 38.366 38.460 0.129 0.000 0.976 117 Y HN -0.073 nan 8.280 nan 0.000 0.520 118 V N 0.188 120.145 119.914 0.072 0.000 2.427 118 V HA -0.269 3.851 4.120 0.000 0.000 0.248 118 V C 1.866 177.805 176.094 -0.259 0.000 1.051 118 V CA 1.794 63.965 62.300 -0.216 0.000 1.048 118 V CB -0.459 31.067 31.823 -0.496 0.000 0.666 118 V HN 0.494 nan 8.190 nan 0.000 0.456 119 N N 0.168 118.788 118.700 -0.134 0.000 2.171 119 N HA -0.159 4.581 4.740 0.000 0.000 0.184 119 N C 1.920 177.408 175.510 -0.038 0.000 1.021 119 N CA 1.444 54.453 53.050 -0.069 0.000 0.854 119 N CB -0.173 38.299 38.487 -0.024 0.000 0.994 119 N HN 0.631 nan 8.380 nan 0.000 0.426 120 E N 1.467 121.656 120.200 -0.019 0.000 2.086 120 E HA -0.196 4.154 4.350 0.000 0.000 0.200 120 E C 1.915 178.535 176.600 0.033 0.000 1.012 120 E CA 1.161 57.574 56.400 0.021 0.000 0.812 120 E CB -0.415 29.315 29.700 0.050 0.000 0.743 120 E HN 0.274 nan 8.360 nan 0.000 0.453 121 L N -0.471 120.742 121.223 -0.018 0.000 2.131 121 L HA 0.242 4.582 4.340 0.000 0.000 0.206 121 L C 0.641 177.467 176.870 -0.074 0.000 1.087 121 L CA 1.633 56.444 54.840 -0.048 0.000 0.767 121 L CB -0.070 41.783 42.059 -0.343 0.000 0.917 121 L HN 0.157 nan 8.230 nan 0.000 0.441 122 A N -0.995 121.699 122.820 -0.210 0.000 2.984 122 A HA 0.538 4.858 4.320 0.000 0.000 0.320 122 A C -0.413 177.109 177.584 -0.104 0.000 1.142 122 A CA -0.197 51.579 52.037 -0.436 0.000 0.772 122 A CB 0.070 18.324 19.000 -1.244 0.000 1.195 122 A HN 0.281 nan 8.150 nan 0.000 0.459 123 D N -0.212 120.252 120.400 0.107 0.000 2.489 123 D HA 0.094 4.734 4.640 0.000 0.000 0.343 123 D C 0.409 176.813 176.300 0.174 0.000 1.295 123 D CA 0.399 54.501 54.000 0.170 0.000 0.908 123 D CB 0.797 41.663 40.800 0.109 0.000 1.382 123 D HN 0.391 nan 8.370 nan 0.000 0.468 124 D N -0.903 119.611 120.400 0.190 0.000 2.829 124 D HA 0.012 4.652 4.640 0.000 0.000 0.250 124 D C 0.782 177.169 176.300 0.146 0.000 1.304 124 D CA 0.165 54.249 54.000 0.141 0.000 1.197 124 D CB 0.762 41.619 40.800 0.095 0.000 1.501 124 D HN -0.057 nan 8.370 nan 0.000 0.424 125 D N 0.266 120.766 120.400 0.168 0.000 2.249 125 D HA -0.047 4.593 4.640 0.000 0.000 0.205 125 D C 1.805 178.228 176.300 0.205 0.000 0.962 125 D CA 0.207 54.291 54.000 0.140 0.000 0.860 125 D CB 0.104 40.964 40.800 0.099 0.000 0.955 125 D HN 0.185 nan 8.370 nan 0.000 0.505 126 F N 2.365 122.398 119.950 0.138 0.000 2.171 126 F HA -0.175 4.352 4.527 0.000 0.000 0.300 126 F C 1.583 177.424 175.800 0.069 0.000 1.090 126 F CA 1.313 59.385 58.000 0.120 0.000 1.293 126 F CB 0.147 39.193 39.000 0.077 0.000 1.013 126 F HN -0.211 nan 8.300 nan 0.000 0.486 127 D N 0.345 120.830 120.400 0.141 0.000 2.103 127 D HA -0.169 4.471 4.640 0.000 0.000 0.199 127 D C 1.794 178.067 176.300 -0.045 0.000 0.978 127 D CA 1.529 55.541 54.000 0.020 0.000 0.829 127 D CB -0.733 40.127 40.800 0.100 0.000 0.981 127 D HN 0.380 nan 8.370 nan 0.000 0.464 128 D N 0.533 120.937 120.400 0.007 0.000 2.219 128 D HA -0.093 4.547 4.640 0.000 0.000 0.205 128 D C 2.093 178.384 176.300 -0.014 0.000 0.970 128 D CA 0.327 54.330 54.000 0.004 0.000 0.851 128 D CB 0.171 40.986 40.800 0.024 0.000 0.943 128 D HN 0.181 nan 8.370 nan 0.000 0.488 129 I N 0.885 121.440 120.570 -0.025 0.000 2.206 129 I HA -0.147 4.023 4.170 0.000 0.000 0.239 129 I C 2.501 178.612 176.117 -0.009 0.000 1.078 129 I CA 0.391 61.689 61.300 -0.004 0.000 1.367 129 I CB -1.157 36.846 38.000 0.005 0.000 1.078 129 I HN -0.002 nan 8.210 nan 0.000 0.413 130 L N 1.567 122.706 121.223 -0.140 0.000 2.089 130 L HA -0.262 4.078 4.340 0.000 0.000 0.213 130 L C 2.195 178.953 176.870 -0.186 0.000 1.079 130 L CA 1.882 56.580 54.840 -0.237 0.000 0.758 130 L CB -0.973 40.806 42.059 -0.466 0.000 0.891 130 L HN 0.296 nan 8.230 nan 0.000 0.433 131 N N -0.518 118.114 118.700 -0.115 0.000 2.104 131 N HA -0.183 4.557 4.740 0.000 0.000 0.190 131 N C 1.619 177.092 175.510 -0.060 0.000 1.024 131 N CA 1.496 54.507 53.050 -0.065 0.000 0.853 131 N CB -0.024 38.447 38.487 -0.027 0.000 1.008 131 N HN 0.502 nan 8.380 nan 0.000 0.424 132 E N -0.004 120.167 120.200 -0.048 0.000 2.274 132 E HA -0.037 4.313 4.350 0.000 0.000 0.194 132 E C 1.654 178.214 176.600 -0.067 0.000 0.996 132 E CA 0.653 57.028 56.400 -0.043 0.000 0.840 132 E CB -0.164 29.530 29.700 -0.010 0.000 0.772 132 E HN 0.382 nan 8.360 nan 0.000 0.491 133 T N 0.948 115.439 114.554 -0.105 0.000 2.770 133 T HA -0.066 4.284 4.350 0.000 0.000 0.263 133 T C 2.215 176.773 174.700 -0.237 0.000 1.039 133 T CA 0.952 62.921 62.100 -0.219 0.000 1.142 133 T CB -0.196 68.356 68.868 -0.528 0.000 0.868 133 T HN -0.039 nan 8.240 nan 0.000 0.435 134 V N 2.366 122.151 119.914 -0.215 0.000 2.287 134 V HA -0.212 3.908 4.120 0.000 0.000 0.248 134 V C 2.603 178.655 176.094 -0.070 0.000 1.053 134 V CA 1.792 64.012 62.300 -0.134 0.000 1.027 134 V CB -0.635 31.140 31.823 -0.080 0.000 0.646 134 V HN 0.479 nan 8.190 nan 0.000 0.447 135 K N 0.464 120.824 120.400 -0.067 0.000 2.032 135 K HA -0.256 4.064 4.320 0.000 0.000 0.209 135 K C 1.902 178.434 176.600 -0.114 0.000 1.048 135 K CA 2.304 58.545 56.287 -0.076 0.000 0.927 135 K CB -0.457 31.971 32.500 -0.120 0.000 0.712 135 K HN 0.599 nan 8.250 nan 0.000 0.441 136 N N 0.788 119.417 118.700 -0.118 0.000 2.120 136 N HA -0.168 4.572 4.740 0.000 0.000 0.188 136 N C 2.039 177.513 175.510 -0.060 0.000 1.024 136 N CA 1.736 54.729 53.050 -0.095 0.000 0.852 136 N CB -0.175 38.270 38.487 -0.070 0.000 1.003 136 N HN 0.429 nan 8.380 nan 0.000 0.424 137 M N -0.243 119.315 119.600 -0.070 0.000 2.476 137 M HA 0.091 4.571 4.480 0.000 0.000 0.262 137 M C 1.282 177.582 176.300 0.001 0.000 1.079 137 M CA 1.270 56.540 55.300 -0.051 0.000 1.104 137 M CB 0.228 32.785 32.600 -0.072 0.000 1.409 137 M HN -0.132 nan 8.290 nan 0.000 0.467 138 S N 1.177 116.894 115.700 0.029 0.000 2.439 138 S HA 0.058 4.528 4.470 0.000 0.000 0.224 138 S C 1.347 176.042 174.600 0.158 0.000 1.029 138 S CA 1.139 59.403 58.200 0.107 0.000 0.946 138 S CB -0.328 62.950 63.200 0.131 0.000 0.797 138 S HN 0.650 nan 8.310 nan 0.000 0.504 139 N N 1.260 120.032 118.700 0.120 0.000 2.135 139 N HA 0.007 4.747 4.740 0.000 0.000 0.186 139 N C 1.736 177.282 175.510 0.059 0.000 1.027 139 N CA 0.927 54.074 53.050 0.161 0.000 0.849 139 N CB 0.033 38.571 38.487 0.085 0.000 1.002 139 N HN 0.271 nan 8.380 nan 0.000 0.425 140 K N -0.942 119.469 120.400 0.017 0.000 2.166 140 K HA 0.162 4.482 4.320 0.000 0.000 0.201 140 K C 1.113 177.701 176.600 -0.020 0.000 1.052 140 K CA 0.935 57.220 56.287 -0.003 0.000 0.969 140 K CB 0.407 32.907 32.500 -0.000 0.000 0.761 140 K HN 0.302 nan 8.250 nan 0.000 0.459 141 G N 1.208 109.997 108.800 -0.019 0.000 2.231 141 G HA2 -0.197 3.763 3.960 0.000 0.000 0.206 141 G HA3 -0.197 3.763 3.960 0.000 0.000 0.206 141 G C -0.016 174.855 174.900 -0.048 0.000 0.996 141 G CA -0.077 45.008 45.100 -0.024 0.000 0.645 141 G HN 0.277 nan 8.290 nan 0.000 0.498 142 I N -0.268 120.252 120.570 -0.082 0.000 2.800 142 I HA 0.650 4.820 4.170 0.000 0.000 0.294 142 I C -2.189 173.802 176.117 -0.210 0.000 1.538 142 I CA -0.874 60.314 61.300 -0.186 0.000 1.010 142 I CB 2.187 40.024 38.000 -0.272 0.000 1.381 142 I HN 0.041 nan 8.210 nan 0.000 0.462 143 E N 4.556 124.597 120.200 -0.265 0.000 2.278 143 E HA 0.466 4.816 4.350 0.000 0.000 0.272 143 E C -2.178 174.326 176.600 -0.160 0.000 0.890 143 E CA -0.307 55.999 56.400 -0.157 0.000 0.770 143 E CB 1.270 30.926 29.700 -0.072 0.000 1.212 143 E HN 0.413 nan 8.360 nan 0.000 0.415 144 Y N 2.760 123.160 120.300 0.166 0.000 2.419 144 Y HA 0.689 5.239 4.550 0.000 0.000 0.328 144 Y C -0.328 175.805 175.900 0.388 0.000 1.162 144 Y CA -0.602 57.617 58.100 0.199 0.000 1.174 144 Y CB 1.220 39.792 38.460 0.187 0.000 1.228 144 Y HN 0.544 nan 8.280 nan 0.000 0.473 145 W N 3.017 124.548 121.300 0.386 0.000 3.256 145 W HA 0.385 5.045 4.660 0.000 0.000 0.324 145 W C -2.228 174.396 176.519 0.176 0.000 1.196 145 W CA -1.618 55.923 57.345 0.326 0.000 1.206 145 W CB 0.218 29.867 29.460 0.314 0.000 1.385 145 W HN 0.620 nan 8.180 nan 0.000 0.522 146 H N 5.144 124.319 119.070 0.174 0.000 2.481 146 H HA 0.492 5.048 4.556 0.000 0.000 0.333 146 H C -2.510 172.805 175.328 -0.020 0.000 1.066 146 H CA -2.217 53.722 56.048 -0.181 0.000 1.209 146 H CB 2.490 31.721 29.762 -0.885 0.000 1.445 146 H HN 0.174 nan 8.280 nan 0.000 0.488 147 P HA 0.214 nan 4.420 nan 0.000 0.290 147 P C -1.251 175.834 177.300 -0.358 0.000 1.276 147 P CA -0.217 62.625 63.100 -0.429 0.000 0.808 147 P CB 0.559 32.067 31.700 -0.321 0.000 0.966 148 F N 0.714 120.454 119.950 -0.350 0.000 2.665 148 F HA 0.509 5.036 4.527 0.000 0.000 0.308 148 F C -1.623 174.182 175.800 0.007 0.000 1.112 148 F CA -1.599 56.438 58.000 0.063 0.000 0.972 148 F CB 0.991 40.044 39.000 0.088 0.000 1.295 148 F HN 0.193 nan 8.300 nan 0.000 0.440 149 V N 2.534 122.478 119.914 0.050 0.000 2.461 149 V HA 0.535 4.655 4.120 0.000 0.000 0.275 149 V C 0.212 176.221 176.094 -0.142 0.000 1.047 149 V CA 0.903 63.156 62.300 -0.078 0.000 0.955 149 V CB 0.442 32.354 31.823 0.148 0.000 0.988 149 V HN 1.193 nan 8.190 nan 0.000 0.471 150 D N 3.741 123.990 120.400 -0.251 0.000 2.362 150 D HA 0.386 5.026 4.640 0.000 0.000 0.238 150 D C 1.229 177.529 176.300 0.000 0.000 1.212 150 D CA 0.447 54.353 54.000 -0.157 0.000 0.902 150 D CB 0.412 41.118 40.800 -0.156 0.000 1.180 150 D HN 1.187 nan 8.370 nan 0.000 0.445 151 E N -1.096 119.127 120.200 0.039 0.000 2.153 151 E HA 0.048 4.398 4.350 0.000 0.000 0.194 151 E C 2.222 178.845 176.600 0.038 0.000 0.988 151 E CA 2.087 58.518 56.400 0.053 0.000 0.811 151 E CB -1.263 28.472 29.700 0.059 0.000 0.746 151 E HN 0.949 nan 8.360 nan 0.000 0.466 152 E N -0.822 119.395 120.200 0.028 0.000 2.427 152 E HA 0.314 4.664 4.350 0.000 0.000 0.196 152 E C 1.977 178.606 176.600 0.048 0.000 1.028 152 E CA 1.269 57.689 56.400 0.033 0.000 0.864 152 E CB -0.653 29.064 29.700 0.027 0.000 0.813 152 E HN 1.587 nan 8.360 nan 0.000 0.514 153 G N -0.425 108.407 108.800 0.054 0.000 2.159 153 G HA2 -0.167 3.793 3.960 0.000 0.000 0.227 153 G HA3 -0.167 3.793 3.960 0.000 0.000 0.227 153 G C 0.157 175.163 174.900 0.176 0.000 0.986 153 G CA 0.251 45.410 45.100 0.097 0.000 0.651 153 G HN 0.374 nan 8.290 nan 0.000 0.523 154 E N -0.649 119.616 120.200 0.108 0.000 2.250 154 E HA 0.578 4.928 4.350 0.000 0.000 0.269 154 E C -0.264 176.302 176.600 -0.057 0.000 1.018 154 E CA -1.019 55.462 56.400 0.135 0.000 0.873 154 E CB 1.069 30.822 29.700 0.088 0.000 1.134 154 E HN 0.138 nan 8.360 nan 0.000 0.403 155 F N 1.929 121.642 119.950 -0.396 0.000 2.495 155 F HA 0.133 4.660 4.527 0.000 0.000 0.365 155 F C 0.269 175.886 175.800 -0.304 0.000 1.090 155 F CA 0.456 58.085 58.000 -0.618 0.000 1.235 155 F CB 0.487 38.993 39.000 -0.824 0.000 1.119 155 F HN 0.157 nan 8.300 nan 0.000 0.562 156 D N 3.923 123.650 120.400 -1.122 0.000 2.559 156 D HA 0.391 5.031 4.640 0.000 0.000 0.250 156 D C -1.738 174.084 176.300 -0.798 0.000 1.135 156 D CA -0.196 53.250 54.000 -0.923 0.000 0.955 156 D CB 1.964 42.107 40.800 -1.096 0.000 1.442 156 D HN 0.437 nan 8.370 nan 0.000 0.471 157 Y N -1.360 118.735 120.300 -0.341 0.000 2.482 157 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 157 Y C -1.705 174.177 175.900 -0.030 0.000 1.091 157 Y CA -1.001 56.998 58.100 -0.169 0.000 1.027 157 Y CB 1.064 39.363 38.460 -0.268 0.000 1.306 157 Y HN 0.066 nan 8.280 nan 0.000 0.446 158 V N 4.697 124.687 119.914 0.126 0.000 2.888 158 V HA 0.358 4.478 4.120 0.000 0.000 0.309 158 V C -0.296 175.944 176.094 0.245 0.000 1.114 158 V CA -1.057 61.306 62.300 0.106 0.000 0.940 158 V CB 2.541 34.438 31.823 0.122 0.000 1.021 158 V HN 0.932 nan 8.190 nan 0.000 0.426 159 I N 3.345 124.066 120.570 0.252 0.000 2.618 159 I HA 0.145 4.315 4.170 0.000 0.000 0.284 159 I C -0.901 175.490 176.117 0.456 0.000 1.146 159 I CA 0.389 61.938 61.300 0.414 0.000 1.425 159 I CB 0.298 38.479 38.000 0.302 0.000 1.383 159 I HN 0.523 nan 8.210 nan 0.000 0.562 160 F N 9.290 129.400 119.950 0.267 0.000 2.310 160 F HA 0.416 4.943 4.527 0.000 0.000 0.365 160 F C -1.996 173.918 175.800 0.190 0.000 1.080 160 F CA -2.824 55.285 58.000 0.182 0.000 1.187 160 F CB 0.206 39.314 39.000 0.181 0.000 1.465 160 F HN 0.282 nan 8.300 nan 0.000 0.496 161 P HA -0.085 nan 4.420 nan 0.000 0.259 161 P C 0.441 177.843 177.300 0.171 0.000 1.163 161 P CA 0.508 63.678 63.100 0.115 0.000 0.760 161 P CB 0.779 32.490 31.700 0.020 0.000 0.762 162 A N 4.691 127.642 122.820 0.218 0.000 2.019 162 A HA -0.200 4.120 4.320 0.000 0.000 0.219 162 A C 1.447 179.175 177.584 0.241 0.000 1.164 162 A CA 1.508 53.740 52.037 0.325 0.000 0.644 162 A CB -0.768 18.355 19.000 0.206 0.000 0.805 162 A HN 0.598 nan 8.150 nan 0.000 0.449 163 E N 0.341 120.636 120.200 0.158 0.000 2.512 163 E HA 0.036 4.386 4.350 0.000 0.000 0.195 163 E C 0.752 177.429 176.600 0.128 0.000 1.083 163 E CA 0.891 57.393 56.400 0.170 0.000 0.873 163 E CB -0.170 29.600 29.700 0.116 0.000 0.897 163 E HN 0.751 nan 8.360 nan 0.000 0.514 164 E N -0.269 119.958 120.200 0.046 0.000 2.562 164 E HA 0.170 4.520 4.350 0.000 0.000 0.214 164 E C -0.260 176.275 176.600 -0.108 0.000 0.979 164 E CA -0.223 56.136 56.400 -0.069 0.000 1.002 164 E CB 0.438 30.077 29.700 -0.102 0.000 1.048 164 E HN 0.129 nan 8.360 nan 0.000 0.488 165 M N 0.883 120.467 119.600 -0.027 0.000 2.423 165 M HA 0.463 4.943 4.480 0.000 0.000 0.335 165 M C -0.424 175.820 176.300 -0.092 0.000 1.177 165 M CA -0.721 54.550 55.300 -0.048 0.000 1.038 165 M CB 1.070 33.654 32.600 -0.026 0.000 1.641 165 M HN -0.086 nan 8.290 nan 0.000 0.455 166 I N 1.754 122.257 120.570 -0.110 0.000 2.512 166 I HA 0.467 4.638 4.170 0.000 0.000 0.287 166 I C -0.993 175.093 176.117 -0.051 0.000 1.069 166 I CA -0.574 60.695 61.300 -0.052 0.000 1.056 166 I CB 2.098 40.049 38.000 -0.081 0.000 1.229 166 I HN 0.224 nan 8.210 nan 0.000 0.429 167 V N 7.141 127.043 119.914 -0.020 0.000 2.483 167 V HA 0.552 4.672 4.120 0.000 0.000 0.297 167 V C -0.512 175.587 176.094 0.008 0.000 1.027 167 V CA -0.598 61.678 62.300 -0.039 0.000 0.855 167 V CB 2.334 34.106 31.823 -0.085 0.000 0.995 167 V HN 0.426 nan 8.190 nan 0.000 0.424 168 V N 5.004 124.922 119.914 0.006 0.000 2.876 168 V HA 0.957 5.077 4.120 0.000 0.000 0.312 168 V C -0.305 175.798 176.094 0.016 0.000 1.085 168 V CA -0.173 62.138 62.300 0.017 0.000 0.945 168 V CB 1.914 33.748 31.823 0.020 0.000 1.017 168 V HN 0.955 nan 8.190 nan 0.000 0.428 240 G N 0.402 109.339 108.800 0.228 0.000 3.211 240 G HA2 -0.071 3.889 3.960 0.000 0.000 0.206 240 G HA3 -0.071 3.889 3.960 0.000 0.000 0.206 240 G C 0.386 175.381 174.900 0.158 0.000 1.418 240 G CA 0.804 46.004 45.100 0.167 0.000 0.958 240 G HN 0.451 nan 8.290 nan 0.000 0.567 241 R N 0.556 121.157 120.500 0.168 0.000 2.577 241 R HA 0.964 5.304 4.340 0.000 0.000 0.269 241 R C 1.126 177.553 176.300 0.212 0.000 1.084 241 R CA 0.773 56.959 56.100 0.142 0.000 1.163 241 R CB -0.544 29.817 30.300 0.101 0.000 1.100 241 R HN 2.144 nan 8.270 nan 0.000 0.547 242 V N 1.446 121.472 119.914 0.186 0.000 2.814 242 V HA 0.277 4.397 4.120 0.000 0.000 0.307 242 V C -1.217 175.072 176.094 0.325 0.000 1.089 242 V CA -0.511 61.910 62.300 0.203 0.000 1.212 242 V CB 0.246 32.139 31.823 0.117 0.000 0.912 242 V HN 0.881 nan 8.190 nan 0.000 0.497 243 P HA 0.338 nan 4.420 nan 0.000 0.244 243 P C -0.549 176.828 177.300 0.128 0.000 1.632 243 P CA 0.249 63.580 63.100 0.384 0.000 0.944 243 P CB -0.521 31.473 31.700 0.490 0.000 1.569 244 I N -3.576 116.990 120.570 -0.006 0.000 2.769 244 I HA 0.558 4.728 4.170 0.000 0.000 0.298 244 I C -0.933 175.100 176.117 -0.139 0.000 1.128 244 I CA -1.879 59.363 61.300 -0.097 0.000 1.031 244 I CB 2.392 40.350 38.000 -0.071 0.000 1.235 244 I HN -0.363 nan 8.210 nan 0.000 0.423 245 I N 5.590 126.116 120.570 -0.072 0.000 2.330 245 I HA 0.405 4.575 4.170 0.000 0.000 0.286 245 I C -2.291 173.748 176.117 -0.131 0.000 1.025 245 I CA -1.873 59.328 61.300 -0.165 0.000 1.197 245 I CB 1.330 39.223 38.000 -0.179 0.000 1.358 245 I HN 0.372 nan 8.210 nan 0.000 0.467 246 P HA 0.141 nan 4.420 nan 0.000 0.276 246 P C -0.934 176.038 177.300 -0.546 0.000 1.235 246 P CA 0.045 63.025 63.100 -0.199 0.000 0.772 246 P CB 0.375 32.060 31.700 -0.025 0.000 0.871 247 F N 2.687 122.426 119.950 -0.353 0.000 2.325 247 F HA 0.336 4.863 4.527 0.000 0.000 0.369 247 F C 1.205 176.842 175.800 -0.273 0.000 1.095 247 F CA -0.574 57.234 58.000 -0.320 0.000 1.082 247 F CB 1.363 40.110 39.000 -0.422 0.000 1.289 247 F HN -0.003 nan 8.300 nan 0.000 0.462 248 K N 2.073 122.427 120.400 -0.076 0.000 2.258 248 K HA 0.083 4.403 4.320 0.000 0.000 0.284 248 K C 0.886 177.472 176.600 -0.024 0.000 1.051 248 K CA -0.261 55.983 56.287 -0.072 0.000 0.923 248 K CB 0.970 33.433 32.500 -0.061 0.000 1.046 248 K HN 0.461 nan 8.250 nan 0.000 0.474 249 N N 2.625 121.313 118.700 -0.020 0.000 2.084 249 N HA -0.131 4.609 4.740 0.000 0.000 0.190 249 N C -0.020 175.506 175.510 0.026 0.000 1.030 249 N CA 1.607 54.664 53.050 0.013 0.000 0.849 249 N CB 0.298 38.803 38.487 0.029 0.000 1.012 249 N HN 0.539 nan 8.380 nan 0.000 0.423 250 N N -1.217 117.500 118.700 0.028 0.000 3.369 250 N HA 0.088 4.828 4.740 0.000 0.000 0.362 250 N C 0.612 176.131 175.510 0.015 0.000 1.523 250 N CA -0.428 52.643 53.050 0.035 0.000 0.684 250 N CB -0.170 38.370 38.487 0.089 0.000 1.796 250 N HN -0.112 nan 8.380 nan 0.000 0.641 251 E N 0.786 120.998 120.200 0.020 0.000 2.075 251 E HA 0.023 4.373 4.350 0.000 0.000 0.190 251 E C 0.538 177.150 176.600 0.020 0.000 0.969 251 E CA 1.188 57.596 56.400 0.012 0.000 0.815 251 E CB -0.062 29.644 29.700 0.009 0.000 0.776 251 E HN 0.457 nan 8.360 nan 0.000 0.457 252 E N 0.346 120.570 120.200 0.039 0.000 2.516 252 E HA 0.041 4.391 4.350 0.000 0.000 0.199 252 E C 0.256 176.868 176.600 0.021 0.000 1.069 252 E CA 0.239 56.661 56.400 0.036 0.000 0.876 252 E CB -0.379 29.358 29.700 0.061 0.000 0.843 252 E HN 0.244 nan 8.360 nan 0.000 0.530 253 M N -0.509 119.103 119.600 0.020 0.000 2.282 253 M HA -0.228 4.252 4.480 0.000 0.000 0.199 253 M C -0.254 176.038 176.300 -0.014 0.000 0.349 253 M CA 0.242 55.541 55.300 -0.001 0.000 0.416 253 M CB -2.112 30.482 32.600 -0.009 0.000 1.366 253 M HN 0.024 nan 8.290 nan 0.000 0.907 254 V N -2.868 117.039 119.914 -0.011 0.000 2.997 254 V HA 0.691 4.811 4.120 0.000 0.000 0.311 254 V C 0.891 176.953 176.094 -0.054 0.000 1.066 254 V CA -0.577 61.676 62.300 -0.078 0.000 1.039 254 V CB 1.768 33.481 31.823 -0.183 0.000 1.081 254 V HN 0.366 nan 8.190 nan 0.000 0.467 255 S N 0.058 115.687 115.700 -0.119 0.000 2.593 255 S HA 0.100 4.570 4.470 0.000 0.000 0.269 255 S C 0.804 175.369 174.600 -0.059 0.000 1.334 255 S CA 0.259 58.420 58.200 -0.066 0.000 1.015 255 S CB 0.626 63.752 63.200 -0.123 0.000 0.912 255 S HN 0.885 nan 8.310 nan 0.000 0.541 256 D N 1.610 122.089 120.400 0.131 0.000 2.149 256 D HA -0.109 4.531 4.640 0.000 0.000 0.198 256 D C 1.720 177.932 176.300 -0.146 0.000 0.990 256 D CA 1.038 55.202 54.000 0.273 0.000 0.839 256 D CB -0.283 40.779 40.800 0.437 0.000 0.948 256 D HN 0.431 nan 8.370 nan 0.000 0.460 257 L N 0.960 121.959 121.223 -0.373 0.000 2.211 257 L HA -0.257 4.083 4.340 0.000 0.000 0.216 257 L C 1.838 178.142 176.870 -0.944 0.000 1.092 257 L CA 1.675 55.965 54.840 -0.917 0.000 0.767 257 L CB -0.404 41.163 42.059 -0.821 0.000 0.894 257 L HN -0.128 nan 8.230 nan 0.000 0.437 258 K N -0.716 119.186 120.400 -0.830 0.000 2.209 258 K HA -0.158 4.162 4.320 0.000 0.000 0.204 258 K C 1.414 177.511 176.600 -0.838 0.000 1.048 258 K CA 1.801 57.554 56.287 -0.891 0.000 0.940 258 K CB -0.386 31.463 32.500 -1.084 0.000 0.729 258 K HN 0.473 nan 8.250 nan 0.000 0.451 259 F N -1.051 118.685 119.950 -0.357 0.000 2.695 259 F HA 0.162 4.689 4.527 0.000 0.000 0.303 259 F C 0.390 176.140 175.800 -0.083 0.000 1.091 259 F CA -0.437 57.459 58.000 -0.172 0.000 1.300 259 F CB 0.279 39.242 39.000 -0.061 0.000 1.071 259 F HN 0.076 nan 8.300 nan 0.000 0.578 260 Y N -2.547 117.780 120.300 0.045 0.000 2.825 260 Y HA 0.405 4.955 4.550 0.000 0.000 0.259 260 Y C 1.312 177.200 175.900 -0.019 0.000 1.113 260 Y CA -1.288 56.822 58.100 0.015 0.000 1.241 260 Y CB -1.146 37.327 38.460 0.022 0.000 1.331 260 Y HN -0.151 nan 8.280 nan 0.000 0.570 261 K N 1.301 121.570 120.400 -0.218 0.000 2.097 261 K HA -0.179 4.141 4.320 0.000 0.000 0.206 261 K C 0.663 177.251 176.600 -0.020 0.000 1.049 261 K CA 2.060 58.227 56.287 -0.201 0.000 0.933 261 K CB -0.082 32.163 32.500 -0.426 0.000 0.717 261 K HN 0.299 nan 8.250 nan 0.000 0.442 262 D N 0.882 121.273 120.400 -0.016 0.000 2.149 262 D HA -0.156 4.484 4.640 0.000 0.000 0.198 262 D C 1.888 178.240 176.300 0.086 0.000 0.990 262 D CA 0.920 54.940 54.000 0.032 0.000 0.839 262 D CB -0.008 40.800 40.800 0.014 0.000 0.948 262 D HN 0.206 nan 8.370 nan 0.000 0.460 263 L N -0.020 121.268 121.223 0.109 0.000 2.023 263 L HA -0.072 4.268 4.340 0.000 0.000 0.205 263 L C 2.492 179.462 176.870 0.167 0.000 1.073 263 L CA 0.555 55.464 54.840 0.115 0.000 0.745 263 L CB -0.370 41.734 42.059 0.076 0.000 0.900 263 L HN 0.022 nan 8.230 nan 0.000 0.435 264 I N 0.180 120.874 120.570 0.207 0.000 2.113 264 I HA -0.400 3.770 4.170 0.000 0.000 0.242 264 I C 2.236 178.546 176.117 0.321 0.000 1.057 264 I CA 1.541 63.022 61.300 0.300 0.000 1.314 264 I CB -0.508 37.751 38.000 0.432 0.000 1.022 264 I HN 0.337 nan 8.210 nan 0.000 0.408 265 D N 0.720 121.284 120.400 0.274 0.000 2.104 265 D HA -0.167 4.473 4.640 0.000 0.000 0.194 265 D C 1.922 178.339 176.300 0.194 0.000 0.994 265 D CA 1.331 55.475 54.000 0.241 0.000 0.830 265 D CB -0.509 40.404 40.800 0.188 0.000 0.959 265 D HN 0.307 nan 8.370 nan 0.000 0.452 266 N N -0.097 118.703 118.700 0.165 0.000 2.094 266 N HA -0.192 4.548 4.740 0.000 0.000 0.191 266 N C 1.719 177.314 175.510 0.142 0.000 1.023 266 N CA 0.704 53.832 53.050 0.129 0.000 0.857 266 N CB -0.679 37.872 38.487 0.107 0.000 1.013 266 N HN 0.348 nan 8.380 nan 0.000 0.426 267 Y N 1.634 121.965 120.300 0.052 0.000 2.089 267 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 267 Y C 1.810 177.707 175.900 -0.005 0.000 1.139 267 Y CA 1.795 59.898 58.100 0.005 0.000 1.123 267 Y CB -0.297 38.176 38.460 0.023 0.000 0.980 267 Y HN 0.017 nan 8.280 nan 0.000 0.493 268 D N -0.584 120.023 120.400 0.345 0.000 2.149 268 D HA -0.222 4.418 4.640 0.000 0.000 0.194 268 D C 2.294 178.707 176.300 0.189 0.000 1.001 268 D CA 1.992 56.190 54.000 0.330 0.000 0.849 268 D CB -0.501 40.465 40.800 0.277 0.000 0.939 268 D HN 0.311 nan 8.370 nan 0.000 0.449 269 S N -0.186 115.596 115.700 0.137 0.000 2.368 269 S HA -0.060 4.410 4.470 0.000 0.000 0.224 269 S C 2.186 176.821 174.600 0.059 0.000 1.029 269 S CA 0.438 58.691 58.200 0.089 0.000 0.988 269 S CB -0.089 63.157 63.200 0.076 0.000 0.838 269 S HN 0.259 nan 8.310 nan 0.000 0.462 270 I N 1.704 122.290 120.570 0.027 0.000 2.133 270 I HA -0.184 3.986 4.170 0.000 0.000 0.238 270 I C 2.556 178.675 176.117 0.003 0.000 1.074 270 I CA 1.326 62.618 61.300 -0.013 0.000 1.342 270 I CB -0.897 37.054 38.000 -0.083 0.000 1.053 270 I HN 0.290 nan 8.210 nan 0.000 0.404 271 T N 0.107 114.660 114.554 -0.001 0.000 2.653 271 T HA -0.206 4.144 4.350 0.000 0.000 0.268 271 T C 2.004 176.761 174.700 0.095 0.000 1.035 271 T CA 1.958 64.097 62.100 0.065 0.000 1.154 271 T CB -0.412 68.589 68.868 0.222 0.000 0.862 271 T HN 0.277 nan 8.240 nan 0.000 0.441 272 S N 1.196 116.955 115.700 0.099 0.000 2.383 272 S HA -0.065 4.405 4.470 0.000 0.000 0.227 272 S C 2.513 177.155 174.600 0.069 0.000 1.026 272 S CA 0.918 59.165 58.200 0.079 0.000 0.981 272 S CB -0.405 62.839 63.200 0.072 0.000 0.818 272 S HN 0.442 nan 8.310 nan 0.000 0.472 273 S N 1.187 116.923 115.700 0.060 0.000 2.368 273 S HA -0.104 4.366 4.470 0.000 0.000 0.225 273 S C 2.145 176.781 174.600 0.060 0.000 1.030 273 S CA 1.530 59.760 58.200 0.050 0.000 0.999 273 S CB -0.581 62.639 63.200 0.034 0.000 0.844 273 S HN 0.572 nan 8.310 nan 0.000 0.459 274 T N 2.336 116.934 114.554 0.074 0.000 2.777 274 T HA 0.005 4.355 4.350 0.000 0.000 0.266 274 T C 1.880 176.715 174.700 0.226 0.000 1.040 274 T CA 0.947 63.114 62.100 0.111 0.000 1.141 274 T CB -0.218 68.720 68.868 0.117 0.000 0.868 274 T HN 0.203 nan 8.240 nan 0.000 0.444 275 M N 1.467 121.184 119.600 0.196 0.000 2.080 275 M HA -0.116 4.364 4.480 0.000 0.000 0.260 275 M C 1.867 178.273 176.300 0.176 0.000 1.068 275 M CA 1.536 56.951 55.300 0.193 0.000 1.109 275 M CB -1.166 31.487 32.600 0.088 0.000 1.342 275 M HN 0.168 nan 8.290 nan 0.000 0.405 276 D N 0.005 120.473 120.400 0.113 0.000 2.123 276 D HA -0.115 4.525 4.640 0.000 0.000 0.196 276 D C 2.108 178.467 176.300 0.098 0.000 0.992 276 D CA 1.419 55.472 54.000 0.088 0.000 0.833 276 D CB -0.274 40.561 40.800 0.059 0.000 0.954 276 D HN 0.236 nan 8.370 nan 0.000 0.455 277 S N -0.289 115.458 115.700 0.079 0.000 2.370 277 S HA -0.133 4.337 4.470 0.000 0.000 0.226 277 S C 1.841 176.447 174.600 0.010 0.000 1.033 277 S CA 0.642 58.851 58.200 0.014 0.000 1.011 277 S CB -0.400 62.755 63.200 -0.075 0.000 0.852 277 S HN 0.229 nan 8.310 nan 0.000 0.457 278 F N 1.321 121.284 119.950 0.023 0.000 2.102 278 F HA -0.127 4.400 4.527 0.000 0.000 0.298 278 F C 2.911 178.762 175.800 0.085 0.000 1.105 278 F CA 1.287 59.301 58.000 0.023 0.000 1.239 278 F CB -0.559 38.433 39.000 -0.013 0.000 0.991 278 F HN 0.138 nan 8.300 nan 0.000 0.474 279 S N -0.042 115.811 115.700 0.255 0.000 2.353 279 S HA -0.219 4.251 4.470 0.000 0.000 0.222 279 S C 1.704 176.383 174.600 0.131 0.000 1.035 279 S CA 1.863 60.159 58.200 0.159 0.000 1.025 279 S CB -0.430 62.831 63.200 0.102 0.000 0.902 279 S HN 0.303 nan 8.310 nan 0.000 0.440 280 D N 0.345 120.810 120.400 0.109 0.000 2.182 280 D HA -0.091 4.549 4.640 0.000 0.000 0.201 280 D C 1.470 177.812 176.300 0.070 0.000 0.986 280 D CA 0.699 54.738 54.000 0.066 0.000 0.847 280 D CB -0.463 40.365 40.800 0.046 0.000 0.942 280 D HN 0.463 nan 8.370 nan 0.000 0.467 281 F N 1.506 121.439 119.950 -0.029 0.000 2.202 281 F HA -0.227 4.300 4.527 0.000 0.000 0.301 281 F C 2.103 177.883 175.800 -0.033 0.000 1.082 281 F CA 1.196 59.166 58.000 -0.051 0.000 1.313 281 F CB 0.067 39.020 39.000 -0.078 0.000 1.024 281 F HN -0.142 nan 8.300 nan 0.000 0.495 282 Q N -0.065 119.764 119.800 0.047 0.000 2.170 282 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 282 Q C 0.654 176.588 176.000 -0.110 0.000 0.976 282 Q CA 0.923 56.710 55.803 -0.027 0.000 0.858 282 Q CB -0.496 28.275 28.738 0.054 0.000 0.907 282 Q HN 0.435 nan 8.270 nan 0.000 0.433 283 Q N 0.996 120.738 119.800 -0.097 0.000 2.389 283 Q HA 0.253 4.593 4.340 0.000 0.000 0.244 283 Q C -0.513 175.383 176.000 -0.173 0.000 1.056 283 Q CA -0.158 55.584 55.803 -0.102 0.000 0.908 283 Q CB 0.245 28.950 28.738 -0.055 0.000 1.273 283 Q HN 0.274 nan 8.270 nan 0.000 0.471 284 I N 2.046 122.479 120.570 -0.228 0.000 2.416 284 I HA 0.093 4.263 4.170 0.000 0.000 0.288 284 I C 0.225 176.098 176.117 -0.407 0.000 1.051 284 I CA -0.395 60.679 61.300 -0.376 0.000 1.375 284 I CB 0.923 38.631 38.000 -0.488 0.000 1.407 284 I HN 0.062 nan 8.210 nan 0.000 0.516 285 V N 7.716 127.414 119.914 -0.360 0.000 2.364 285 V HA 0.219 4.339 4.120 0.000 0.000 0.272 285 V C -0.476 175.443 176.094 -0.292 0.000 1.036 285 V CA -0.449 61.710 62.300 -0.234 0.000 0.880 285 V CB 0.462 32.208 31.823 -0.129 0.000 0.991 285 V HN 0.379 nan 8.190 nan 0.000 0.460 286 Y N 3.489 123.776 120.300 -0.022 0.000 2.313 286 Y HA 0.459 5.009 4.550 0.000 0.000 0.332 286 Y C 0.313 176.173 175.900 -0.068 0.000 1.071 286 Y CA -0.594 57.495 58.100 -0.018 0.000 1.169 286 Y CB 1.461 39.955 38.460 0.057 0.000 1.192 286 Y HN 0.326 nan 8.280 nan 0.000 0.487 287 V N 5.975 125.940 119.914 0.085 0.000 2.350 287 V HA 0.236 4.356 4.120 0.000 0.000 0.276 287 V C -0.201 175.899 176.094 0.010 0.000 1.028 287 V CA -0.728 61.581 62.300 0.016 0.000 0.860 287 V CB 0.798 32.623 31.823 0.003 0.000 0.990 287 V HN 0.595 nan 8.190 nan 0.000 0.453 288 L N 5.758 126.943 121.223 -0.062 0.000 2.272 288 L HA 0.511 4.851 4.340 0.000 0.000 0.284 288 L C 0.556 177.414 176.870 -0.019 0.000 1.045 288 L CA -0.280 54.510 54.840 -0.083 0.000 0.842 288 L CB 0.807 42.682 42.059 -0.307 0.000 1.224 288 L HN 0.707 nan 8.230 nan 0.000 0.430 289 K N 1.436 121.853 120.400 0.029 0.000 2.234 289 K HA 0.520 4.840 4.320 0.000 0.000 0.277 289 K C 0.745 177.384 176.600 0.065 0.000 1.038 289 K CA 0.232 56.542 56.287 0.038 0.000 0.888 289 K CB 0.553 33.072 32.500 0.031 0.000 1.091 289 K HN 0.782 nan 8.250 nan 0.000 0.467 290 N N 0.869 119.606 118.700 0.062 0.000 2.714 290 N HA -0.185 4.555 4.740 0.000 0.000 0.253 290 N C -0.035 175.534 175.510 0.099 0.000 1.024 290 N CA 1.123 54.210 53.050 0.063 0.000 0.726 290 N CB -2.428 36.081 38.487 0.036 0.000 0.908 290 N HN 1.343 nan 8.380 nan 0.000 0.542 291 Y N 0.248 120.535 120.300 -0.021 0.000 2.712 291 Y HA 0.293 4.843 4.550 0.000 0.000 0.333 291 Y C 1.330 177.226 175.900 -0.006 0.000 1.225 291 Y CA 0.751 58.839 58.100 -0.020 0.000 1.499 291 Y CB 0.591 39.018 38.460 -0.055 0.000 1.288 291 Y HN 0.547 nan 8.280 nan 0.000 0.575 292 D N 3.123 123.248 120.400 -0.459 0.000 2.091 292 D HA 0.021 4.661 4.640 0.000 0.000 0.199 292 D C 0.748 176.697 176.300 -0.584 0.000 0.980 292 D CA 1.258 55.010 54.000 -0.414 0.000 0.831 292 D CB -0.270 40.385 40.800 -0.241 0.000 0.987 292 D HN 0.766 nan 8.370 nan 0.000 0.460 293 G N -1.235 106.914 108.800 -1.086 0.000 2.406 293 G HA2 0.374 4.334 3.960 0.000 0.000 0.251 293 G HA3 0.374 4.334 3.960 0.000 0.000 0.251 293 G C 0.686 175.360 174.900 -0.377 0.000 1.271 293 G CA 0.365 45.086 45.100 -0.633 0.000 0.859 293 G HN 0.363 nan 8.290 nan 0.000 0.540 294 E N 0.743 120.860 120.200 -0.137 0.000 2.230 294 E HA 0.065 4.415 4.350 0.000 0.000 0.192 294 E C 1.439 178.066 176.600 0.045 0.000 0.987 294 E CA 0.813 57.195 56.400 -0.031 0.000 0.841 294 E CB -0.988 28.695 29.700 -0.028 0.000 0.783 294 E HN 1.034 nan 8.360 nan 0.000 0.481 295 N N 1.819 120.555 118.700 0.060 0.000 2.514 295 N HA 0.354 5.094 4.740 0.000 0.000 0.277 295 N C -1.496 174.124 175.510 0.183 0.000 1.126 295 N CA -0.770 52.339 53.050 0.098 0.000 0.978 295 N CB 0.526 39.059 38.487 0.076 0.000 1.106 295 N HN 0.119 nan 8.380 nan 0.000 0.461 296 P HA 0.094 nan 4.420 nan 0.000 0.230 296 P C 1.706 179.102 177.300 0.160 0.000 1.168 296 P CA 1.174 64.358 63.100 0.140 0.000 0.793 296 P CB 0.171 31.915 31.700 0.072 0.000 0.851 297 K N 0.637 121.116 120.400 0.132 0.000 2.025 297 K HA -0.129 4.191 4.320 0.000 0.000 0.207 297 K C 2.291 178.979 176.600 0.147 0.000 1.049 297 K CA 2.162 58.521 56.287 0.121 0.000 0.933 297 K CB -2.014 30.537 32.500 0.086 0.000 0.714 297 K HN 0.303 nan 8.250 nan 0.000 0.438 298 E N 0.234 120.531 120.200 0.162 0.000 2.130 298 E HA -0.182 4.168 4.350 0.000 0.000 0.196 298 E C 1.846 178.565 176.600 0.199 0.000 0.998 298 E CA 1.649 58.146 56.400 0.162 0.000 0.806 298 E CB -0.891 28.901 29.700 0.153 0.000 0.738 298 E HN 0.730 nan 8.360 nan 0.000 0.459 299 F N 2.103 122.125 119.950 0.121 0.000 2.031 299 F HA -0.163 4.364 4.527 0.000 0.000 0.295 299 F C 2.729 178.518 175.800 -0.018 0.000 1.133 299 F CA 3.013 61.043 58.000 0.050 0.000 1.188 299 F CB -0.553 38.394 39.000 -0.089 0.000 0.974 299 F HN 0.229 nan 8.300 nan 0.000 0.473 300 T N 0.257 114.806 114.554 -0.009 0.000 2.833 300 T HA -0.095 4.255 4.350 0.000 0.000 0.269 300 T C 2.125 176.732 174.700 -0.154 0.000 1.054 300 T CA 1.099 63.111 62.100 -0.147 0.000 1.135 300 T CB -1.042 67.867 68.868 0.068 0.000 0.869 300 T HN 0.377 nan 8.240 nan 0.000 0.466 301 A N 2.071 124.885 122.820 -0.012 0.000 1.854 301 A HA -0.036 4.284 4.320 0.000 0.000 0.214 301 A C 2.250 179.890 177.584 0.092 0.000 1.192 301 A CA 1.512 53.617 52.037 0.114 0.000 0.611 301 A CB -1.025 18.081 19.000 0.175 0.000 0.832 301 A HN 0.562 nan 8.150 nan 0.000 0.442 302 N N -0.823 117.894 118.700 0.028 0.000 2.223 302 N HA -0.147 4.593 4.740 0.000 0.000 0.185 302 N C 1.673 177.150 175.510 -0.055 0.000 1.016 302 N CA 1.180 54.260 53.050 0.049 0.000 0.863 302 N CB -0.111 38.385 38.487 0.016 0.000 0.983 302 N HN 0.416 nan 8.380 nan 0.000 0.429 303 L N 0.778 121.823 121.223 -0.296 0.000 2.131 303 L HA 0.040 4.380 4.340 0.000 0.000 0.206 303 L C 2.138 178.838 176.870 -0.283 0.000 1.087 303 L CA 1.399 56.011 54.840 -0.381 0.000 0.767 303 L CB -0.291 41.310 42.059 -0.763 0.000 0.917 303 L HN -0.036 nan 8.230 nan 0.000 0.441 304 R N -2.164 118.144 120.500 -0.320 0.000 2.119 304 R HA -0.066 4.274 4.340 0.000 0.000 0.222 304 R C 1.560 177.529 176.300 -0.551 0.000 1.088 304 R CA 1.640 57.468 56.100 -0.454 0.000 0.984 304 R CB -0.103 29.844 30.300 -0.588 0.000 0.884 304 R HN 0.491 nan 8.270 nan 0.000 0.447 305 Y N -1.919 118.301 120.300 -0.134 0.000 2.444 305 Y HA 0.243 4.793 4.550 0.000 0.000 0.252 305 Y C 0.379 175.993 175.900 -0.477 0.000 1.091 305 Y CA -0.356 57.592 58.100 -0.254 0.000 1.276 305 Y CB 0.691 39.004 38.460 -0.246 0.000 1.170 305 Y HN -0.012 nan 8.280 nan 0.000 0.517 306 H N -1.788 117.311 119.070 0.048 0.000 2.834 306 H HA 0.413 4.969 4.556 0.000 0.000 0.369 306 H C 0.760 176.063 175.328 -0.041 0.000 1.174 306 H CA 0.265 56.319 56.048 0.010 0.000 1.165 306 H CB 1.789 31.559 29.762 0.013 0.000 1.820 306 H HN 0.098 nan 8.280 nan 0.000 0.558 307 S N 1.277 117.032 115.700 0.091 0.000 2.515 307 S HA 0.089 4.559 4.470 0.000 0.000 0.231 307 S C 0.972 175.572 174.600 0.001 0.000 0.987 307 S CA 0.429 58.642 58.200 0.021 0.000 0.936 307 S CB -0.066 63.150 63.200 0.026 0.000 0.766 307 S HN 0.227 nan 8.310 nan 0.000 0.528 308 V N 1.846 121.772 119.914 0.021 0.000 2.509 308 V HA 0.517 4.637 4.120 0.000 0.000 0.284 308 V C -0.218 175.858 176.094 -0.029 0.000 1.047 308 V CA -0.598 61.703 62.300 0.002 0.000 0.952 308 V CB 1.372 33.200 31.823 0.008 0.000 0.988 308 V HN 0.396 nan 8.190 nan 0.000 0.469 309 I N 3.575 124.146 120.570 0.001 0.000 2.418 309 I HA 0.533 4.703 4.170 0.000 0.000 0.287 309 I C 0.312 176.494 176.117 0.109 0.000 1.008 309 I CA -0.556 60.784 61.300 0.066 0.000 1.104 309 I CB 1.680 39.729 38.000 0.082 0.000 1.264 309 I HN 0.727 nan 8.210 nan 0.000 0.438 310 K N 5.607 126.092 120.400 0.143 0.000 2.201 310 K HA 0.765 5.085 4.320 0.000 0.000 0.278 310 K C -0.972 175.690 176.600 0.103 0.000 1.027 310 K CA -0.392 55.945 56.287 0.082 0.000 0.909 310 K CB 1.652 34.164 32.500 0.020 0.000 1.062 310 K HN 0.411 nan 8.250 nan 0.000 0.465 311 V N 2.247 122.202 119.914 0.067 0.000 2.760 311 V HA 0.608 4.728 4.120 0.000 0.000 0.309 311 V C 0.119 176.224 176.094 0.018 0.000 1.077 311 V CA -0.291 62.050 62.300 0.068 0.000 0.910 311 V CB 1.993 33.881 31.823 0.109 0.000 1.008 311 V HN 1.176 nan 8.190 nan 0.000 0.424 312 S N 2.987 118.684 115.700 -0.004 0.000 2.795 312 S HA 0.994 5.464 4.470 0.000 0.000 0.308 312 S C 0.532 175.133 174.600 0.001 0.000 1.098 312 S CA 0.043 58.236 58.200 -0.011 0.000 0.934 312 S CB 1.498 64.677 63.200 -0.036 0.000 1.300 312 S HN 2.225 nan 8.310 nan 0.000 0.566 313 G N 0.787 109.585 108.800 -0.003 0.000 2.552 313 G HA2 -0.215 3.745 3.960 0.000 0.000 0.265 313 G HA3 -0.215 3.745 3.960 0.000 0.000 0.265 313 G C -0.361 174.544 174.900 0.008 0.000 1.234 313 G CA 0.446 45.548 45.100 0.002 0.000 0.944 313 G HN 0.791 nan 8.290 nan 0.000 0.568 314 D N 1.668 122.075 120.400 0.012 0.000 2.424 314 D HA 0.332 4.972 4.640 0.000 0.000 0.220 314 D C 1.530 177.842 176.300 0.020 0.000 1.150 314 D CA 0.829 54.837 54.000 0.014 0.000 0.831 314 D CB 0.137 40.944 40.800 0.011 0.000 0.981 314 D HN 0.645 nan 8.370 nan 0.000 0.500 315 G N 0.122 108.938 108.800 0.027 0.000 2.481 315 G HA2 0.493 4.453 3.960 0.000 0.000 0.251 315 G HA3 0.493 4.453 3.960 0.000 0.000 0.251 315 G C 0.460 175.386 174.900 0.044 0.000 1.492 315 G CA 0.362 45.484 45.100 0.037 0.000 1.060 315 G HN 0.321 nan 8.290 nan 0.000 0.553 316 G N -3.484 105.350 108.800 0.058 0.000 2.333 316 G HA2 0.466 4.426 3.960 0.000 0.000 0.288 316 G HA3 0.466 4.426 3.960 0.000 0.000 0.288 316 G C -2.015 172.931 174.900 0.076 0.000 1.286 316 G CA -0.001 45.138 45.100 0.064 0.000 0.865 316 G HN 1.184 nan 8.290 nan 0.000 0.506 317 V N 1.538 121.503 119.914 0.084 0.000 2.409 317 V HA 0.461 4.581 4.120 0.000 0.000 0.290 317 V C -1.118 175.034 176.094 0.098 0.000 1.017 317 V CA -0.907 61.458 62.300 0.109 0.000 0.841 317 V CB 1.478 33.394 31.823 0.154 0.000 1.003 317 V HN 0.639 nan 8.190 nan 0.000 0.426 318 D N 2.944 123.390 120.400 0.076 0.000 2.175 318 D HA 0.513 5.153 4.640 0.000 0.000 0.248 318 D C 0.280 176.603 176.300 0.038 0.000 1.047 318 D CA 0.046 54.073 54.000 0.045 0.000 0.883 318 D CB 2.390 43.202 40.800 0.019 0.000 1.180 318 D HN 0.668 nan 8.370 nan 0.000 0.438 319 T N -0.782 113.762 114.554 -0.018 0.000 2.895 319 T HA 0.654 5.004 4.350 0.000 0.000 0.283 319 T C -0.010 174.616 174.700 -0.125 0.000 1.014 319 T CA -0.894 61.129 62.100 -0.128 0.000 1.037 319 T CB 0.964 69.713 68.868 -0.197 0.000 1.006 319 T HN 0.168 nan 8.240 nan 0.000 0.468 320 L N 2.336 123.460 121.223 -0.165 0.000 2.313 320 L HA 0.623 4.963 4.340 0.000 0.000 0.283 320 L C 0.384 177.153 176.870 -0.169 0.000 1.013 320 L CA -0.890 53.874 54.840 -0.127 0.000 0.816 320 L CB 1.766 43.770 42.059 -0.092 0.000 1.236 320 L HN 0.613 nan 8.230 nan 0.000 0.419 321 R N 1.655 122.072 120.500 -0.139 0.000 2.740 321 R HA 0.721 5.061 4.340 0.000 0.000 0.282 321 R C -0.407 175.859 176.300 -0.057 0.000 0.969 321 R CA -0.574 55.421 56.100 -0.176 0.000 0.918 321 R CB 2.120 32.268 30.300 -0.254 0.000 1.175 321 R HN 0.743 nan 8.270 nan 0.000 0.464 322 A N 2.132 124.939 122.820 -0.022 0.000 2.498 322 A HA 0.044 4.364 4.320 0.000 0.000 0.239 322 A C -0.214 177.454 177.584 0.140 0.000 1.068 322 A CA 0.114 52.188 52.037 0.060 0.000 0.766 322 A CB 0.260 19.307 19.000 0.078 0.000 1.003 322 A HN 0.778 nan 8.150 nan 0.000 0.497 323 E N 1.444 121.674 120.200 0.050 0.000 2.259 323 E HA 0.427 4.777 4.350 0.000 0.000 0.281 323 E C -0.921 175.641 176.600 -0.065 0.000 1.027 323 E CA -0.296 56.109 56.400 0.007 0.000 0.838 323 E CB 0.507 30.199 29.700 -0.013 0.000 1.066 323 E HN 0.560 nan 8.360 nan 0.000 0.401 324 I N 6.498 126.959 120.570 -0.182 0.000 2.331 324 I HA 0.219 4.389 4.170 0.000 0.000 0.292 324 I C -1.679 174.305 176.117 -0.222 0.000 0.998 324 I CA -1.869 59.242 61.300 -0.316 0.000 1.267 324 I CB 1.309 38.889 38.000 -0.699 0.000 1.386 324 I HN 0.437 nan 8.210 nan 0.000 0.476 325 P HA 0.152 nan 4.420 nan 0.000 0.227 325 P C 1.005 178.261 177.300 -0.073 0.000 1.801 325 P CA -0.121 62.925 63.100 -0.091 0.000 0.971 325 P CB 0.424 32.091 31.700 -0.055 0.000 1.653 326 V N 0.179 120.035 119.914 -0.097 0.000 2.332 326 V HA -0.246 3.874 4.120 0.000 0.000 0.248 326 V C 2.113 178.198 176.094 -0.015 0.000 1.055 326 V CA 2.171 64.454 62.300 -0.028 0.000 1.038 326 V CB -0.739 31.081 31.823 -0.005 0.000 0.651 326 V HN 0.207 nan 8.190 nan 0.000 0.450 327 D N 0.245 120.627 120.400 -0.030 0.000 2.077 327 D HA -0.119 4.521 4.640 0.000 0.000 0.193 327 D C 2.453 178.743 176.300 -0.016 0.000 0.989 327 D CA 1.939 55.928 54.000 -0.019 0.000 0.831 327 D CB -0.435 40.350 40.800 -0.024 0.000 0.979 327 D HN 0.449 nan 8.370 nan 0.000 0.449 328 S N 1.040 116.727 115.700 -0.022 0.000 2.359 328 S HA -0.204 4.266 4.470 0.000 0.000 0.224 328 S C 2.163 176.751 174.600 -0.020 0.000 1.035 328 S CA 1.428 59.617 58.200 -0.018 0.000 1.018 328 S CB -0.523 62.665 63.200 -0.020 0.000 0.876 328 S HN 0.388 nan 8.310 nan 0.000 0.448 329 A N 2.075 124.881 122.820 -0.024 0.000 1.883 329 A HA 0.039 4.359 4.320 0.000 0.000 0.217 329 A C 2.466 180.028 177.584 -0.038 0.000 1.186 329 A CA 1.971 53.989 52.037 -0.032 0.000 0.624 329 A CB -1.379 17.607 19.000 -0.024 0.000 0.822 329 A HN 0.592 nan 8.150 nan 0.000 0.444 330 A N -0.494 122.315 122.820 -0.019 0.000 1.940 330 A HA -0.204 4.116 4.320 0.000 0.000 0.219 330 A C 2.136 179.716 177.584 -0.007 0.000 1.176 330 A CA 2.189 54.221 52.037 -0.009 0.000 0.631 330 A CB -0.443 18.562 19.000 0.008 0.000 0.814 330 A HN 0.590 nan 8.150 nan 0.000 0.446 331 K N -0.666 119.729 120.400 -0.007 0.000 2.062 331 K HA -0.166 4.154 4.320 0.000 0.000 0.205 331 K C 2.035 178.633 176.600 -0.004 0.000 1.051 331 K CA 1.581 57.867 56.287 -0.002 0.000 0.941 331 K CB -0.094 32.404 32.500 -0.003 0.000 0.719 331 K HN 0.410 nan 8.250 nan 0.000 0.440 332 E N 0.750 120.941 120.200 -0.015 0.000 2.072 332 E HA -0.095 4.255 4.350 0.000 0.000 0.190 332 E C 1.854 178.442 176.600 -0.021 0.000 0.982 332 E CA 0.959 57.349 56.400 -0.015 0.000 0.803 332 E CB -0.116 29.571 29.700 -0.022 0.000 0.755 332 E HN 0.282 nan 8.360 nan 0.000 0.453 333 L N 0.558 121.746 121.223 -0.059 0.000 2.079 333 L HA -0.199 4.141 4.340 0.000 0.000 0.210 333 L C 2.564 179.454 176.870 0.033 0.000 1.081 333 L CA 1.641 56.415 54.840 -0.109 0.000 0.752 333 L CB -0.347 41.584 42.059 -0.214 0.000 0.896 333 L HN 0.314 nan 8.230 nan 0.000 0.433 334 E N 0.197 120.421 120.200 0.040 0.000 2.051 334 E HA -0.291 4.059 4.350 0.000 0.000 0.192 334 E C 2.354 178.994 176.600 0.067 0.000 0.991 334 E CA 1.281 57.723 56.400 0.071 0.000 0.799 334 E CB 0.007 29.734 29.700 0.045 0.000 0.748 334 E HN 0.281 nan 8.360 nan 0.000 0.449 335 R N 0.455 120.980 120.500 0.041 0.000 2.080 335 R HA -0.160 4.180 4.340 0.000 0.000 0.236 335 R C 2.468 178.792 176.300 0.040 0.000 1.137 335 R CA 1.763 57.882 56.100 0.032 0.000 0.943 335 R CB -0.423 29.888 30.300 0.018 0.000 0.846 335 R HN 0.245 nan 8.270 nan 0.000 0.431 336 I N 0.959 121.564 120.570 0.058 0.000 2.194 336 I HA -0.359 3.811 4.170 0.000 0.000 0.246 336 I C 2.828 178.968 176.117 0.037 0.000 1.093 336 I CA 1.539 62.884 61.300 0.075 0.000 1.355 336 I CB -0.369 37.724 38.000 0.154 0.000 1.046 336 I HN 0.439 nan 8.210 nan 0.000 0.413 337 Q N 0.335 120.194 119.800 0.099 0.000 2.124 337 Q HA -0.289 4.051 4.340 0.000 0.000 0.202 337 Q C 1.740 177.745 176.000 0.008 0.000 0.977 337 Q CA 2.279 58.077 55.803 -0.008 0.000 0.850 337 Q CB -0.066 28.792 28.738 0.200 0.000 0.901 337 Q HN 0.580 nan 8.270 nan 0.000 0.429 338 D N -0.328 120.103 120.400 0.051 0.000 2.149 338 D HA -0.147 4.493 4.640 0.000 0.000 0.201 338 D C 1.441 177.747 176.300 0.010 0.000 0.972 338 D CA 1.266 55.297 54.000 0.051 0.000 0.835 338 D CB 0.192 41.003 40.800 0.019 0.000 0.966 338 D HN 0.261 nan 8.370 nan 0.000 0.476 339 E N -0.314 119.872 120.200 -0.024 0.000 2.047 339 E HA -0.136 4.214 4.350 0.000 0.000 0.191 339 E C 1.999 178.530 176.600 -0.114 0.000 0.987 339 E CA 0.358 56.729 56.400 -0.049 0.000 0.799 339 E CB -0.124 29.560 29.700 -0.027 0.000 0.752 339 E HN 0.181 nan 8.360 nan 0.000 0.449 340 L N 0.532 121.642 121.223 -0.188 0.000 2.011 340 L HA -0.282 4.058 4.340 0.000 0.000 0.225 340 L C 2.099 178.661 176.870 -0.513 0.000 1.084 340 L CA 1.919 56.536 54.840 -0.372 0.000 0.791 340 L CB -1.106 40.568 42.059 -0.641 0.000 0.898 340 L HN 0.265 nan 8.230 nan 0.000 0.440 341 Y N -0.715 119.343 120.300 -0.402 0.000 2.274 341 Y HA -0.254 4.296 4.550 0.000 0.000 0.290 341 Y C 2.550 178.197 175.900 -0.422 0.000 1.145 341 Y CA 1.607 59.430 58.100 -0.462 0.000 1.203 341 Y CB -0.142 38.158 38.460 -0.267 0.000 0.984 341 Y HN 0.238 nan 8.280 nan 0.000 0.533 342 K N -0.557 119.758 120.400 -0.141 0.000 2.005 342 K HA -0.099 4.221 4.320 0.000 0.000 0.206 342 K C 2.264 178.766 176.600 -0.164 0.000 1.044 342 K CA 1.345 57.555 56.287 -0.129 0.000 0.942 342 K CB -0.280 32.172 32.500 -0.079 0.000 0.727 342 K HN 0.020 nan 8.250 nan 0.000 0.439 343 S N 0.840 116.454 115.700 -0.142 0.000 2.420 343 S HA -0.191 4.279 4.470 0.000 0.000 0.237 343 S C 1.799 176.360 174.600 -0.064 0.000 1.023 343 S CA 1.458 59.621 58.200 -0.061 0.000 0.991 343 S CB -0.167 63.045 63.200 0.020 0.000 0.792 343 S HN 0.434 nan 8.310 nan 0.000 0.488 344 A N -0.136 122.469 122.820 -0.358 0.000 2.275 344 A HA 0.284 4.604 4.320 0.000 0.000 0.212 344 A C 0.615 177.946 177.584 -0.422 0.000 1.201 344 A CA -0.094 51.610 52.037 -0.556 0.000 0.843 344 A CB -0.166 17.849 19.000 -1.642 0.000 0.873 344 A HN 0.375 nan 8.150 nan 0.000 0.492 345 Q N -1.167 118.442 119.800 -0.319 0.000 2.447 345 Q HA -0.192 4.148 4.340 0.000 0.000 0.348 345 Q C 0.111 175.938 176.000 -0.288 0.000 1.421 345 Q CA 0.375 56.032 55.803 -0.242 0.000 0.978 345 Q CB -1.621 27.017 28.738 -0.166 0.000 1.191 345 Q HN 0.882 nan 8.270 nan 0.000 0.371 346 A N -0.340 122.275 122.820 -0.342 0.000 2.309 346 A HA 0.867 5.187 4.320 0.000 0.000 0.317 346 A C -0.383 177.095 177.584 -0.176 0.000 1.134 346 A CA -0.552 51.320 52.037 -0.275 0.000 0.866 346 A CB 1.540 20.292 19.000 -0.415 0.000 1.329 346 A HN 0.175 nan 8.150 nan 0.000 0.477 347 V N 1.084 120.886 119.914 -0.187 0.000 2.547 347 V HA 0.410 4.530 4.120 0.000 0.000 0.299 347 V C -0.936 175.083 176.094 -0.124 0.000 1.040 347 V CA -0.299 61.817 62.300 -0.308 0.000 0.913 347 V CB 1.706 33.122 31.823 -0.679 0.000 0.992 347 V HN 0.880 nan 8.190 nan 0.000 0.449 348 D N 3.044 123.253 120.400 -0.318 0.000 2.446 348 D HA 0.230 4.870 4.640 0.000 0.000 0.251 348 D C 0.487 176.652 176.300 -0.226 0.000 1.137 348 D CA -0.441 53.287 54.000 -0.453 0.000 0.890 348 D CB 0.602 40.724 40.800 -1.132 0.000 1.071 348 D HN 0.690 nan 8.370 nan 0.000 0.528 349 N N 1.708 120.356 118.700 -0.087 0.000 2.322 349 N HA 0.011 4.751 4.740 0.000 0.000 0.216 349 N C 0.084 175.586 175.510 -0.013 0.000 1.144 349 N CA -0.529 52.504 53.050 -0.029 0.000 0.830 349 N CB 0.345 38.852 38.487 0.032 0.000 1.034 349 N HN 0.043 nan 8.380 nan 0.000 0.484 350 S N 2.405 118.087 115.700 -0.030 0.000 2.540 350 S HA 0.031 4.501 4.470 0.000 0.000 0.272 350 S C -1.843 172.749 174.600 -0.014 0.000 1.357 350 S CA -0.372 57.822 58.200 -0.010 0.000 1.011 350 S CB 0.069 63.258 63.200 -0.019 0.000 0.852 350 S HN 0.356 nan 8.310 nan 0.000 0.535 351 P HA 0.352 nan 4.420 nan 0.000 0.282 351 P C -0.814 176.482 177.300 -0.008 0.000 1.249 351 P CA -0.518 62.582 63.100 -0.001 0.000 0.806 351 P CB 0.532 32.236 31.700 0.006 0.000 0.984 352 E N 1.058 121.253 120.200 -0.007 0.000 2.129 352 E HA 0.109 4.459 4.350 0.000 0.000 0.283 352 E C 0.597 177.193 176.600 -0.006 0.000 1.080 352 E CA 0.128 56.521 56.400 -0.011 0.000 0.867 352 E CB -0.225 29.468 29.700 -0.011 0.000 1.056 352 E HN 0.315 nan 8.360 nan 0.000 0.404 353 T N 4.058 118.608 114.554 -0.007 0.000 2.721 353 T HA -0.147 4.203 4.350 0.000 0.000 0.268 353 T C 1.042 175.740 174.700 -0.004 0.000 1.038 353 T CA 0.837 62.935 62.100 -0.003 0.000 1.145 353 T CB -0.102 68.763 68.868 -0.004 0.000 0.858 353 T HN 0.379 nan 8.240 nan 0.000 0.459 354 I N 1.823 122.390 120.570 -0.006 0.000 2.441 354 I HA 0.285 4.455 4.170 0.000 0.000 0.287 354 I C 1.394 177.508 176.117 -0.004 0.000 1.049 354 I CA -0.775 60.522 61.300 -0.005 0.000 1.381 354 I CB 0.383 38.378 38.000 -0.008 0.000 1.409 354 I HN 0.149 nan 8.210 nan 0.000 0.523 355 G N 4.115 112.913 108.800 -0.002 0.000 3.353 355 G HA2 0.320 4.280 3.960 0.000 0.000 0.247 355 G HA3 0.320 4.280 3.960 0.000 0.000 0.247 355 G C 0.844 175.743 174.900 -0.001 0.000 1.025 355 G CA 0.182 45.282 45.100 -0.001 0.000 1.863 355 G HN 0.931 nan 8.290 nan 0.000 0.635 356 G N -0.268 108.530 108.800 -0.002 0.000 2.659 356 G HA2 0.209 4.169 3.960 0.000 0.000 0.197 356 G HA3 0.209 4.169 3.960 0.000 0.000 0.197 356 G C 1.552 176.451 174.900 -0.002 0.000 1.099 356 G CA 0.758 45.856 45.100 -0.002 0.000 0.759 356 G HN 0.479 nan 8.290 nan 0.000 0.715 357 G N 1.406 110.205 108.800 -0.002 0.000 2.659 357 G HA2 -0.020 3.940 3.960 0.000 0.000 0.219 357 G HA3 -0.020 3.940 3.960 0.000 0.000 0.219 357 G C 1.708 176.610 174.900 0.002 0.000 1.105 357 G CA 1.660 46.761 45.100 0.001 0.000 0.727 357 G HN 0.693 nan 8.290 nan 0.000 0.583 358 A N 0.274 123.095 122.820 0.001 0.000 1.897 358 A HA 0.176 4.496 4.320 0.000 0.000 0.215 358 A C 1.932 179.513 177.584 -0.006 0.000 1.181 358 A CA 1.578 53.615 52.037 -0.001 0.000 0.620 358 A CB -0.864 18.136 19.000 0.001 0.000 0.821 358 A HN 0.530 nan 8.150 nan 0.000 0.443 359 T N -2.581 111.970 114.554 -0.005 0.000 2.855 359 T HA 0.379 4.729 4.350 0.000 0.000 0.314 359 T C 1.502 176.195 174.700 -0.012 0.000 1.077 359 T CA -0.092 62.004 62.100 -0.007 0.000 1.095 359 T CB 0.862 69.727 68.868 -0.005 0.000 0.987 359 T HN 0.453 nan 8.240 nan 0.000 0.546 360 G N 1.941 110.731 108.800 -0.015 0.000 2.631 360 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 360 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 360 G C -0.818 174.072 174.900 -0.016 0.000 1.214 360 G CA 0.925 46.012 45.100 -0.021 0.000 0.785 360 G HN 0.674 nan 8.290 nan 0.000 0.596 361 P HA -0.009 nan 4.420 nan 0.000 0.218 361 P C 2.050 179.350 177.300 -0.000 0.000 1.148 361 P CA 1.890 64.987 63.100 -0.005 0.000 0.822 361 P CB -0.170 31.528 31.700 -0.004 0.000 0.784 362 A N -1.132 121.687 122.820 -0.002 0.000 2.014 362 A HA -0.088 4.232 4.320 0.000 0.000 0.218 362 A C 2.136 179.728 177.584 0.013 0.000 1.163 362 A CA 1.167 53.205 52.037 0.003 0.000 0.652 362 A CB -1.373 17.627 19.000 -0.000 0.000 0.808 362 A HN 0.136 nan 8.150 nan 0.000 0.449 363 L N -1.528 119.699 121.223 0.008 0.000 2.127 363 L HA -0.047 4.293 4.340 0.000 0.000 0.203 363 L C 2.505 179.398 176.870 0.038 0.000 1.080 363 L CA 1.251 56.100 54.840 0.016 0.000 0.768 363 L CB -0.366 41.669 42.059 -0.039 0.000 0.924 363 L HN 0.474 nan 8.230 nan 0.000 0.444 364 E N 0.719 120.926 120.200 0.013 0.000 2.058 364 E HA -0.254 4.096 4.350 0.000 0.000 0.194 364 E C 2.135 178.773 176.600 0.062 0.000 0.997 364 E CA 1.441 57.860 56.400 0.032 0.000 0.801 364 E CB 0.165 29.872 29.700 0.011 0.000 0.746 364 E HN 0.234 nan 8.360 nan 0.000 0.450 365 K N 0.017 120.440 120.400 0.038 0.000 2.103 365 K HA -0.195 4.125 4.320 0.000 0.000 0.207 365 K C 2.274 178.894 176.600 0.034 0.000 1.048 365 K CA 1.167 57.469 56.287 0.025 0.000 0.930 365 K CB -0.282 32.222 32.500 0.006 0.000 0.716 365 K HN 0.197 nan 8.250 nan 0.000 0.444 366 L N -0.120 121.146 121.223 0.071 0.000 2.083 366 L HA -0.168 4.172 4.340 0.000 0.000 0.209 366 L C 1.611 178.520 176.870 0.064 0.000 1.083 366 L CA 1.658 56.541 54.840 0.073 0.000 0.752 366 L CB -0.190 41.955 42.059 0.145 0.000 0.899 366 L HN 0.104 nan 8.230 nan 0.000 0.433 367 Y N -0.960 119.305 120.300 -0.058 0.000 2.457 367 Y HA 0.318 4.868 4.550 0.000 0.000 0.263 367 Y C 2.144 178.010 175.900 -0.058 0.000 1.164 367 Y CA 0.016 58.072 58.100 -0.073 0.000 1.274 367 Y CB -0.627 37.814 38.460 -0.032 0.000 1.097 367 Y HN 0.238 nan 8.280 nan 0.000 0.523 368 A N 0.381 123.238 122.820 0.061 0.000 1.884 368 A HA -0.223 4.097 4.320 0.000 0.000 0.219 368 A C 2.187 179.763 177.584 -0.014 0.000 1.197 368 A CA 1.989 54.042 52.037 0.026 0.000 0.637 368 A CB -0.921 18.081 19.000 0.003 0.000 0.827 368 A HN 0.461 nan 8.150 nan 0.000 0.450 369 L N -1.467 119.718 121.223 -0.064 0.000 2.072 369 L HA -0.123 4.217 4.340 0.000 0.000 0.205 369 L C 2.605 179.414 176.870 -0.101 0.000 1.079 369 L CA 1.151 55.938 54.840 -0.089 0.000 0.752 369 L CB -0.527 41.460 42.059 -0.119 0.000 0.906 369 L HN 0.481 nan 8.230 nan 0.000 0.436 370 L N -0.064 121.067 121.223 -0.154 0.000 2.046 370 L HA -0.235 4.105 4.340 0.000 0.000 0.208 370 L C 2.135 178.993 176.870 -0.020 0.000 1.077 370 L CA 1.852 56.585 54.840 -0.178 0.000 0.747 370 L CB -0.689 41.117 42.059 -0.422 0.000 0.896 370 L HN 0.193 nan 8.230 nan 0.000 0.432 371 D N -0.608 119.834 120.400 0.068 0.000 2.190 371 D HA -0.222 4.418 4.640 0.000 0.000 0.200 371 D C 2.169 178.523 176.300 0.090 0.000 0.992 371 D CA 1.464 55.579 54.000 0.190 0.000 0.854 371 D CB -0.003 40.902 40.800 0.174 0.000 0.936 371 D HN 0.316 nan 8.370 nan 0.000 0.462 372 L N 1.365 122.603 121.223 0.025 0.000 1.961 372 L HA -0.153 4.187 4.340 0.000 0.000 0.210 372 L C 2.305 179.166 176.870 -0.015 0.000 1.072 372 L CA 1.754 56.588 54.840 -0.010 0.000 0.749 372 L CB -0.447 41.588 42.059 -0.040 0.000 0.889 372 L HN -0.168 nan 8.230 nan 0.000 0.432 373 K N -0.667 119.716 120.400 -0.028 0.000 2.152 373 K HA -0.191 4.129 4.320 0.000 0.000 0.206 373 K C 1.808 178.416 176.600 0.014 0.000 1.048 373 K CA 1.414 57.684 56.287 -0.029 0.000 0.933 373 K CB -0.162 32.311 32.500 -0.045 0.000 0.721 373 K HN 0.463 nan 8.250 nan 0.000 0.447 374 A N 1.021 123.883 122.820 0.071 0.000 2.014 374 A HA -0.121 4.199 4.320 0.000 0.000 0.218 374 A C 1.680 179.270 177.584 0.009 0.000 1.163 374 A CA 1.304 53.405 52.037 0.106 0.000 0.652 374 A CB -0.357 18.820 19.000 0.295 0.000 0.808 374 A HN 0.344 nan 8.150 nan 0.000 0.449 375 N N -0.563 118.136 118.700 -0.002 0.000 2.135 375 N HA -0.053 4.687 4.740 0.000 0.000 0.186 375 N C 1.699 177.169 175.510 -0.066 0.000 1.027 375 N CA 1.503 54.526 53.050 -0.045 0.000 0.849 375 N CB -0.397 38.074 38.487 -0.027 0.000 1.002 375 N HN 0.494 nan 8.380 nan 0.000 0.425 376 M N 0.563 120.133 119.600 -0.050 0.000 2.115 376 M HA -0.206 4.274 4.480 0.000 0.000 0.258 376 M C 2.087 178.354 176.300 -0.056 0.000 1.071 376 M CA 1.964 57.233 55.300 -0.052 0.000 1.100 376 M CB -0.370 32.200 32.600 -0.049 0.000 1.292 376 M HN 0.217 nan 8.290 nan 0.000 0.415 377 A N -0.176 122.619 122.820 -0.042 0.000 1.929 377 A HA -0.347 3.973 4.320 0.000 0.000 0.221 377 A C 1.895 179.424 177.584 -0.091 0.000 1.211 377 A CA 2.563 54.578 52.037 -0.038 0.000 0.657 377 A CB -1.231 17.766 19.000 -0.006 0.000 0.827 377 A HN 0.700 nan 8.150 nan 0.000 0.462 378 E N -0.738 119.357 120.200 -0.175 0.000 2.017 378 E HA -0.226 4.124 4.350 0.000 0.000 0.193 378 E C 2.309 178.751 176.600 -0.264 0.000 0.997 378 E CA 1.131 57.304 56.400 -0.378 0.000 0.804 378 E CB -0.168 29.217 29.700 -0.525 0.000 0.757 378 E HN 0.608 nan 8.360 nan 0.000 0.448 379 R N 0.160 120.564 120.500 -0.161 0.000 2.134 379 R HA -0.205 4.135 4.340 0.000 0.000 0.248 379 R C 2.370 178.644 176.300 -0.043 0.000 1.143 379 R CA 1.935 57.983 56.100 -0.086 0.000 0.957 379 R CB -0.208 30.058 30.300 -0.058 0.000 0.867 379 R HN -0.014 nan 8.270 nan 0.000 0.441 380 K N 0.312 120.690 120.400 -0.037 0.000 2.155 380 K HA 0.011 4.331 4.320 0.000 0.000 0.203 380 K C 1.846 178.472 176.600 0.044 0.000 1.052 380 K CA 0.951 57.233 56.287 -0.007 0.000 0.948 380 K CB -0.053 32.442 32.500 -0.008 0.000 0.728 380 K HN 0.167 nan 8.250 nan 0.000 0.448 381 I N 0.040 120.648 120.570 0.064 0.000 2.233 381 I HA -0.240 3.930 4.170 0.000 0.000 0.243 381 I C 2.098 178.382 176.117 0.278 0.000 1.093 381 I CA 0.980 62.404 61.300 0.207 0.000 1.380 381 I CB -0.079 38.017 38.000 0.160 0.000 1.067 381 I HN 0.101 nan 8.210 nan 0.000 0.413 382 R N 0.800 121.410 120.500 0.184 0.000 2.096 382 R HA -0.208 4.132 4.340 0.000 0.000 0.240 382 R C 2.453 178.863 176.300 0.184 0.000 1.139 382 R CA 1.626 57.877 56.100 0.251 0.000 0.952 382 R CB -0.696 29.693 30.300 0.149 0.000 0.854 382 R HN 0.373 nan 8.270 nan 0.000 0.436 383 A N 0.943 123.812 122.820 0.081 0.000 1.870 383 A HA -0.232 4.088 4.320 0.000 0.000 0.219 383 A C 2.437 179.996 177.584 -0.042 0.000 1.224 383 A CA 2.281 54.330 52.037 0.021 0.000 0.650 383 A CB -1.639 17.347 19.000 -0.024 0.000 0.836 383 A HN 0.528 nan 8.150 nan 0.000 0.454 384 G N -0.910 107.778 108.800 -0.187 0.000 2.459 384 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 384 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 384 G C 1.496 176.176 174.900 -0.365 0.000 1.183 384 G CA 1.240 45.958 45.100 -0.637 0.000 0.776 384 G HN 0.419 nan 8.290 nan 0.000 0.552 385 L N 0.495 121.762 121.223 0.073 0.000 2.079 385 L HA 0.018 4.358 4.340 0.000 0.000 0.210 385 L C 3.017 180.146 176.870 0.432 0.000 1.081 385 L CA 1.479 56.529 54.840 0.351 0.000 0.752 385 L CB -0.411 41.970 42.059 0.536 0.000 0.896 385 L HN 0.153 nan 8.230 nan 0.000 0.433 386 R N -1.212 119.517 120.500 0.381 0.000 2.080 386 R HA -0.218 4.122 4.340 0.000 0.000 0.236 386 R C 2.186 178.722 176.300 0.393 0.000 1.137 386 R CA 1.817 58.163 56.100 0.409 0.000 0.943 386 R CB -0.861 29.604 30.300 0.274 0.000 0.846 386 R HN 0.266 nan 8.270 nan 0.000 0.431 387 L N 0.453 121.818 121.223 0.237 0.000 2.079 387 L HA -0.177 4.163 4.340 0.000 0.000 0.210 387 L C 2.063 179.136 176.870 0.338 0.000 1.081 387 L CA 1.522 56.500 54.840 0.231 0.000 0.752 387 L CB -0.453 41.617 42.059 0.018 0.000 0.896 387 L HN 0.085 nan 8.230 nan 0.000 0.433 388 F N -0.896 119.101 119.950 0.078 0.000 2.134 388 F HA -0.236 4.291 4.527 0.000 0.000 0.299 388 F C 1.758 177.626 175.800 0.113 0.000 1.097 388 F CA 1.503 59.531 58.000 0.046 0.000 1.264 388 F CB -0.264 38.739 39.000 0.005 0.000 1.001 388 F HN 0.063 nan 8.300 nan 0.000 0.479 389 F N -0.587 119.623 119.950 0.432 0.000 2.710 389 F HA -0.070 4.457 4.527 0.000 0.000 0.298 389 F C 2.157 178.118 175.800 0.267 0.000 1.137 389 F CA 0.354 58.517 58.000 0.273 0.000 1.444 389 F CB -1.033 38.126 39.000 0.266 0.000 1.111 389 F HN 0.270 nan 8.300 nan 0.000 0.580 390 W N -0.006 121.486 121.300 0.320 0.000 2.379 390 W HA -0.249 4.411 4.660 0.000 0.000 0.307 390 W C 1.502 178.122 176.519 0.168 0.000 1.200 390 W CA 1.548 59.032 57.345 0.232 0.000 1.297 390 W CB -0.948 28.653 29.460 0.234 0.000 1.140 390 W HN 0.045 nan 8.180 nan 0.000 0.507 391 F N 0.140 120.171 119.950 0.135 0.000 2.171 391 F HA -0.172 4.355 4.527 0.000 0.000 0.300 391 F C 2.387 178.096 175.800 -0.151 0.000 1.090 391 F CA 1.788 59.756 58.000 -0.053 0.000 1.293 391 F CB -1.578 37.324 39.000 -0.163 0.000 1.013 391 F HN -0.187 nan 8.300 nan 0.000 0.486 392 F N 0.563 120.311 119.950 -0.337 0.000 2.134 392 F HA -0.116 4.411 4.527 0.000 0.000 0.299 392 F C 2.318 177.944 175.800 -0.290 0.000 1.097 392 F CA 1.092 58.678 58.000 -0.689 0.000 1.264 392 F CB -0.858 37.775 39.000 -0.611 0.000 1.001 392 F HN -0.079 nan 8.300 nan 0.000 0.479 393 A N 0.113 122.811 122.820 -0.203 0.000 1.902 393 A HA -0.177 4.143 4.320 0.000 0.000 0.217 393 A C 2.198 179.569 177.584 -0.355 0.000 1.181 393 A CA 1.728 53.608 52.037 -0.261 0.000 0.623 393 A CB -0.771 18.115 19.000 -0.191 0.000 0.818 393 A HN 0.392 nan 8.150 nan 0.000 0.443 394 E N -0.954 119.013 120.200 -0.388 0.000 2.049 394 E HA -0.250 4.100 4.350 0.000 0.000 0.198 394 E C 1.832 178.341 176.600 -0.151 0.000 1.007 394 E CA 1.798 58.034 56.400 -0.272 0.000 0.809 394 E CB -0.690 28.951 29.700 -0.097 0.000 0.749 394 E HN 0.833 nan 8.360 nan 0.000 0.450 395 Y N 1.296 121.489 120.300 -0.178 0.000 2.165 395 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 395 Y C 2.260 177.952 175.900 -0.347 0.000 1.155 395 Y CA 1.485 59.471 58.100 -0.191 0.000 1.164 395 Y CB -0.257 38.094 38.460 -0.181 0.000 0.978 395 Y HN -0.041 nan 8.280 nan 0.000 0.513 396 L N -0.121 120.787 121.223 -0.525 0.000 2.056 396 L HA -0.186 4.154 4.340 0.000 0.000 0.207 396 L C 2.787 179.364 176.870 -0.489 0.000 1.078 396 L CA 1.492 55.977 54.840 -0.591 0.000 0.749 396 L CB -0.595 41.167 42.059 -0.494 0.000 0.901 396 L HN 0.179 nan 8.230 nan 0.000 0.433 397 R N 0.482 120.732 120.500 -0.416 0.000 2.083 397 R HA -0.170 4.170 4.340 0.000 0.000 0.237 397 R C 2.018 178.117 176.300 -0.335 0.000 1.137 397 R CA 1.900 57.778 56.100 -0.370 0.000 0.951 397 R CB -0.079 30.024 30.300 -0.327 0.000 0.851 397 R HN 0.433 nan 8.270 nan 0.000 0.434 398 N N -0.565 117.930 118.700 -0.342 0.000 2.250 398 N HA -0.112 4.628 4.740 0.000 0.000 0.181 398 N C 1.596 176.897 175.510 -0.348 0.000 1.017 398 N CA 1.426 54.291 53.050 -0.307 0.000 0.866 398 N CB -0.556 37.761 38.487 -0.283 0.000 0.985 398 N HN 0.184 nan 8.380 nan 0.000 0.429 399 T N -0.491 113.757 114.554 -0.510 0.000 3.072 399 T HA 0.104 4.454 4.350 0.000 0.000 0.266 399 T C 1.054 175.548 174.700 -0.342 0.000 1.127 399 T CA 1.041 62.837 62.100 -0.506 0.000 1.107 399 T CB -0.490 67.856 68.868 -0.869 0.000 0.910 399 T HN 0.488 nan 8.240 nan 0.000 0.513 400 G N 1.324 109.930 108.800 -0.324 0.000 2.137 400 G HA2 -0.224 3.736 3.960 0.000 0.000 0.237 400 G HA3 -0.224 3.736 3.960 0.000 0.000 0.237 400 G C 0.549 175.312 174.900 -0.228 0.000 1.002 400 G CA 0.461 45.414 45.100 -0.244 0.000 0.702 400 G HN 0.561 nan 8.290 nan 0.000 0.515 401 K N 0.056 120.278 120.400 -0.297 0.000 2.410 401 K HA 0.491 4.811 4.320 0.000 0.000 0.200 401 K C 1.145 177.596 176.600 -0.248 0.000 1.023 401 K CA 0.458 56.599 56.287 -0.245 0.000 1.149 401 K CB 0.623 32.889 32.500 -0.390 0.000 0.859 401 K HN 1.421 nan 8.250 nan 0.000 0.514 402 G N 1.519 110.090 108.800 -0.382 0.000 2.406 402 G HA2 -0.132 3.828 3.960 0.000 0.000 0.680 402 G HA3 -0.132 3.828 3.960 0.000 0.000 0.680 402 G C -2.137 172.179 174.900 -0.973 0.000 1.338 402 G CA -1.054 43.665 45.100 -0.635 0.000 0.941 402 G HN 0.117 nan 8.290 nan 0.000 0.633 403 D N -0.286 119.485 120.400 -1.048 0.000 2.408 403 D HA 0.748 5.388 4.640 0.000 0.000 0.243 403 D C -0.362 175.428 176.300 -0.851 0.000 1.075 403 D CA -0.257 53.279 54.000 -0.774 0.000 0.832 403 D CB 0.611 41.155 40.800 -0.426 0.000 1.162 403 D HN 0.355 nan 8.370 nan 0.000 0.515 404 F N 1.660 121.511 119.950 -0.165 0.000 2.631 404 F HA 0.447 4.974 4.527 0.000 0.000 0.328 404 F C 0.651 176.391 175.800 -0.100 0.000 1.067 404 F CA -1.187 56.745 58.000 -0.113 0.000 0.969 404 F CB 1.474 40.410 39.000 -0.107 0.000 1.332 404 F HN 0.164 nan 8.300 nan 0.000 0.490 405 N N 1.687 120.492 118.700 0.175 0.000 2.746 405 N HA 0.323 5.063 4.740 0.000 0.000 0.250 405 N C -2.396 173.200 175.510 0.143 0.000 1.146 405 N CA -2.103 51.023 53.050 0.127 0.000 0.828 405 N CB 1.272 39.824 38.487 0.109 0.000 1.158 405 N HN 0.127 nan 8.380 nan 0.000 0.519 406 P HA -0.094 nan 4.420 nan 0.000 0.214 406 P C 0.780 178.175 177.300 0.159 0.000 1.163 406 P CA 1.028 64.209 63.100 0.135 0.000 0.889 406 P CB 0.422 32.248 31.700 0.211 0.000 0.790 407 D N -0.945 119.589 120.400 0.224 0.000 2.292 407 D HA -0.188 4.452 4.640 0.000 0.000 0.205 407 D C 1.381 177.769 176.300 0.147 0.000 0.994 407 D CA 1.315 55.438 54.000 0.205 0.000 0.897 407 D CB -0.097 40.846 40.800 0.239 0.000 0.907 407 D HN 0.326 nan 8.370 nan 0.000 0.467 408 K N -1.700 118.776 120.400 0.127 0.000 2.511 408 K HA 0.147 4.467 4.320 0.000 0.000 0.209 408 K C 1.925 178.573 176.600 0.079 0.000 1.301 408 K CA 0.610 56.955 56.287 0.097 0.000 0.967 408 K CB 0.762 33.316 32.500 0.091 0.000 1.109 408 K HN 0.026 nan 8.250 nan 0.000 0.561 409 E N 0.982 121.228 120.200 0.078 0.000 2.127 409 E HA 0.081 4.431 4.350 0.000 0.000 0.191 409 E C 0.487 177.106 176.600 0.032 0.000 0.964 409 E CA 0.283 56.716 56.400 0.054 0.000 0.832 409 E CB 0.013 29.747 29.700 0.057 0.000 0.790 409 E HN 0.069 nan 8.360 nan 0.000 0.465 410 L N 2.498 123.734 121.223 0.023 0.000 2.305 410 L HA 0.480 4.820 4.340 0.000 0.000 0.281 410 L C 0.308 177.213 176.870 0.059 0.000 1.085 410 L CA 0.173 55.011 54.840 -0.004 0.000 0.813 410 L CB 1.576 43.574 42.059 -0.101 0.000 1.157 410 L HN 0.251 nan 8.230 nan 0.000 0.436 411 T N 3.241 117.841 114.554 0.076 0.000 2.888 411 T HA 0.683 5.033 4.350 0.000 0.000 0.284 411 T C -0.128 174.665 174.700 0.155 0.000 1.017 411 T CA -0.832 61.334 62.100 0.109 0.000 1.022 411 T CB 0.996 69.910 68.868 0.077 0.000 1.013 411 T HN 0.587 nan 8.240 nan 0.000 0.465 412 M N 2.096 121.801 119.600 0.174 0.000 2.578 412 M HA 0.505 4.985 4.480 0.000 0.000 0.321 412 M C -0.675 175.655 176.300 0.049 0.000 1.182 412 M CA -0.672 54.700 55.300 0.120 0.000 0.965 412 M CB 2.613 35.380 32.600 0.278 0.000 1.694 412 M HN 0.705 nan 8.290 nan 0.000 0.461 413 T N 2.068 116.536 114.554 -0.143 0.000 2.985 413 T HA 0.517 4.867 4.350 0.000 0.000 0.315 413 T C -1.028 173.597 174.700 -0.126 0.000 1.001 413 T CA -0.488 61.582 62.100 -0.050 0.000 1.016 413 T CB 0.356 69.173 68.868 -0.085 0.000 0.993 413 T HN 0.232 nan 8.240 nan 0.000 0.454 414 F N 1.811 121.702 119.950 -0.098 0.000 2.375 414 F HA 0.555 5.082 4.527 0.000 0.000 0.333 414 F C 1.260 176.996 175.800 -0.107 0.000 1.104 414 F CA -0.405 57.537 58.000 -0.097 0.000 1.149 414 F CB 1.268 40.225 39.000 -0.073 0.000 1.190 414 F HN 0.300 nan 8.300 nan 0.000 0.533 415 T N 3.345 117.925 114.554 0.042 0.000 2.856 415 T HA 0.519 4.869 4.350 0.000 0.000 0.283 415 T C -0.374 174.273 174.700 -0.088 0.000 1.008 415 T CA -0.797 61.283 62.100 -0.032 0.000 0.997 415 T CB 1.111 69.946 68.868 -0.055 0.000 0.992 415 T HN 0.398 nan 8.240 nan 0.000 0.454 416 R N 1.728 122.137 120.500 -0.150 0.000 2.387 416 R HA 0.423 4.763 4.340 0.000 0.000 0.314 416 R C -0.076 176.114 176.300 -0.183 0.000 0.958 416 R CA -0.684 55.224 56.100 -0.319 0.000 0.846 416 R CB 1.230 31.216 30.300 -0.522 0.000 1.147 416 R HN 0.687 nan 8.270 nan 0.000 0.447 417 T N 0.974 115.468 114.554 -0.101 0.000 2.855 417 T HA 0.253 4.603 4.350 0.000 0.000 0.290 417 T C 0.259 175.098 174.700 0.232 0.000 0.941 417 T CA -0.518 61.636 62.100 0.091 0.000 1.030 417 T CB 0.298 69.255 68.868 0.149 0.000 0.935 417 T HN 0.352 nan 8.240 nan 0.000 0.564 418 R N 3.118 123.646 120.500 0.047 0.000 2.480 418 R HA 0.492 4.832 4.340 0.000 0.000 0.306 418 R C -0.274 175.889 176.300 -0.228 0.000 0.958 418 R CA -0.903 55.133 56.100 -0.106 0.000 0.861 418 R CB 1.175 31.411 30.300 -0.107 0.000 1.171 418 R HN 0.654 nan 8.270 nan 0.000 0.445 419 I N 4.290 124.619 120.570 -0.402 0.000 2.598 419 I HA -0.021 4.149 4.170 0.000 0.000 0.284 419 I C 0.480 176.462 176.117 -0.224 0.000 1.140 419 I CA 0.763 61.920 61.300 -0.237 0.000 1.420 419 I CB 0.752 38.659 38.000 -0.155 0.000 1.387 419 I HN 0.472 nan 8.210 nan 0.000 0.553 420 Q N 4.607 124.319 119.800 -0.147 0.000 2.495 420 Q HA 0.331 4.671 4.340 0.000 0.000 0.283 420 Q C -0.335 175.609 176.000 -0.093 0.000 1.097 420 Q CA -0.966 54.761 55.803 -0.126 0.000 0.836 420 Q CB 1.876 30.534 28.738 -0.134 0.000 1.426 420 Q HN 0.447 nan 8.270 nan 0.000 0.459 421 N N 1.274 119.928 118.700 -0.077 0.000 3.091 421 N HA 0.048 4.788 4.740 0.000 0.000 0.255 421 N C -0.734 174.741 175.510 -0.058 0.000 1.204 421 N CA 0.109 53.128 53.050 -0.051 0.000 0.990 421 N CB 0.514 38.982 38.487 -0.032 0.000 1.260 421 N HN 0.489 nan 8.380 nan 0.000 0.502 422 D N 0.154 120.501 120.400 -0.089 0.000 2.182 422 D HA -0.122 4.518 4.640 0.000 0.000 0.201 422 D C 1.511 177.800 176.300 -0.019 0.000 0.986 422 D CA 1.113 55.027 54.000 -0.143 0.000 0.847 422 D CB 0.159 40.764 40.800 -0.325 0.000 0.942 422 D HN 0.317 nan 8.370 nan 0.000 0.467 423 S N 0.106 115.829 115.700 0.038 0.000 2.353 423 S HA -0.186 4.284 4.470 0.000 0.000 0.222 423 S C 1.846 176.473 174.600 0.044 0.000 1.035 423 S CA 1.078 59.323 58.200 0.075 0.000 1.025 423 S CB -0.139 63.097 63.200 0.061 0.000 0.902 423 S HN 0.329 nan 8.310 nan 0.000 0.440 424 E N 0.385 120.595 120.200 0.017 0.000 2.077 424 E HA -0.135 4.215 4.350 0.000 0.000 0.193 424 E C 1.947 178.549 176.600 0.004 0.000 0.989 424 E CA 1.094 57.499 56.400 0.007 0.000 0.800 424 E CB -0.145 29.552 29.700 -0.005 0.000 0.746 424 E HN 0.499 nan 8.360 nan 0.000 0.452 425 I N 0.172 120.737 120.570 -0.008 0.000 2.202 425 I HA -0.250 3.920 4.170 0.000 0.000 0.242 425 I C 2.402 178.525 176.117 0.010 0.000 1.091 425 I CA 0.633 61.925 61.300 -0.013 0.000 1.368 425 I CB -0.357 37.617 38.000 -0.044 0.000 1.058 425 I HN 0.028 nan 8.210 nan 0.000 0.410 426 V N 0.809 120.744 119.914 0.036 0.000 2.282 426 V HA -0.333 3.787 4.120 0.000 0.000 0.249 426 V C 2.544 178.667 176.094 0.049 0.000 1.057 426 V CA 1.953 64.296 62.300 0.072 0.000 1.032 426 V CB -0.825 31.087 31.823 0.148 0.000 0.645 426 V HN 0.487 nan 8.190 nan 0.000 0.447 427 Q N -0.385 119.439 119.800 0.040 0.000 2.002 427 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 427 Q C 2.543 178.554 176.000 0.019 0.000 0.988 427 Q CA 2.051 57.870 55.803 0.028 0.000 0.843 427 Q CB -0.428 28.323 28.738 0.023 0.000 0.908 427 Q HN 0.588 nan 8.270 nan 0.000 0.420 428 S N 1.166 116.875 115.700 0.014 0.000 2.372 428 S HA -0.171 4.299 4.470 0.000 0.000 0.227 428 S C 2.028 176.633 174.600 0.009 0.000 1.044 428 S CA 1.148 59.353 58.200 0.008 0.000 1.050 428 S CB -0.372 62.830 63.200 0.003 0.000 0.901 428 S HN 0.264 nan 8.310 nan 0.000 0.447 429 L N 0.568 121.798 121.223 0.012 0.000 2.017 429 L HA -0.101 4.239 4.340 0.000 0.000 0.208 429 L C 2.416 179.295 176.870 0.015 0.000 1.073 429 L CA 1.017 55.865 54.840 0.013 0.000 0.745 429 L CB -0.765 41.304 42.059 0.018 0.000 0.894 429 L HN 0.207 nan 8.230 nan 0.000 0.432 430 V N -0.313 119.612 119.914 0.019 0.000 2.295 430 V HA -0.353 3.767 4.120 0.000 0.000 0.246 430 V C 2.545 178.646 176.094 0.012 0.000 1.049 430 V CA 1.909 64.219 62.300 0.017 0.000 1.024 430 V CB -0.348 31.487 31.823 0.019 0.000 0.648 430 V HN 0.508 nan 8.190 nan 0.000 0.447 431 Q N -0.527 119.280 119.800 0.011 0.000 2.061 431 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 431 Q C 2.223 178.227 176.000 0.006 0.000 0.984 431 Q CA 2.023 57.831 55.803 0.008 0.000 0.846 431 Q CB -0.524 28.218 28.738 0.007 0.000 0.902 431 Q HN 0.708 nan 8.270 nan 0.000 0.421 432 G N -0.552 108.251 108.800 0.006 0.000 2.418 432 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 432 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 432 G C 1.391 176.294 174.900 0.005 0.000 1.158 432 G CA 1.012 46.115 45.100 0.005 0.000 0.771 432 G HN 0.290 nan 8.290 nan 0.000 0.545 433 V N 0.938 120.856 119.914 0.007 0.000 2.307 433 V HA -0.165 3.955 4.120 0.000 0.000 0.245 433 V C 3.137 179.234 176.094 0.006 0.000 1.045 433 V CA 2.307 64.611 62.300 0.007 0.000 1.024 433 V CB -1.076 30.752 31.823 0.008 0.000 0.651 433 V HN 0.371 nan 8.190 nan 0.000 0.449 434 T N 0.758 115.316 114.554 0.006 0.000 2.665 434 T HA -0.181 4.169 4.350 0.000 0.000 0.268 434 T C 1.891 176.593 174.700 0.004 0.000 1.035 434 T CA 1.776 63.879 62.100 0.005 0.000 1.151 434 T CB -0.757 68.114 68.868 0.005 0.000 0.862 434 T HN 0.629 nan 8.240 nan 0.000 0.438 435 G N 0.203 109.005 108.800 0.004 0.000 2.470 435 G HA2 0.210 4.170 3.960 0.000 0.000 0.220 435 G HA3 0.210 4.170 3.960 0.000 0.000 0.220 435 G C 1.215 176.116 174.900 0.003 0.000 1.121 435 G CA 0.808 45.910 45.100 0.003 0.000 0.766 435 G HN 0.950 nan 8.290 nan 0.000 0.553 436 G N -0.025 108.777 108.800 0.003 0.000 2.136 436 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 436 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 436 G C 0.849 175.751 174.900 0.003 0.000 0.989 436 G CA 0.312 45.414 45.100 0.003 0.000 0.682 436 G HN 0.704 nan 8.290 nan 0.000 0.522 437 I N -0.892 119.680 120.570 0.003 0.000 3.735 437 I HA 0.453 4.623 4.170 0.000 0.000 0.310 437 I C 1.030 177.149 176.117 0.003 0.000 1.270 437 I CA 0.471 61.772 61.300 0.003 0.000 1.207 437 I CB 0.022 38.023 38.000 0.002 0.000 1.013 437 I HN 0.217 nan 8.210 nan 0.000 0.452 438 M N 0.779 120.382 119.600 0.004 0.000 2.413 438 M HA 0.283 4.763 4.480 0.000 0.000 0.287 438 M C -0.604 175.699 176.300 0.005 0.000 1.186 438 M CA -0.445 54.857 55.300 0.004 0.000 0.927 438 M CB 2.953 35.556 32.600 0.004 0.000 1.715 438 M HN 0.095 nan 8.290 nan 0.000 0.478 439 S N 1.737 117.440 115.700 0.005 0.000 2.580 439 S HA 0.294 4.764 4.470 0.000 0.000 0.274 439 S C 0.590 175.193 174.600 0.006 0.000 1.329 439 S CA -0.611 57.592 58.200 0.005 0.000 1.036 439 S CB 1.546 64.749 63.200 0.005 0.000 0.919 439 S HN 0.780 nan 8.310 nan 0.000 0.515 440 K N 1.213 121.618 120.400 0.007 0.000 2.209 440 K HA -0.114 4.206 4.320 0.000 0.000 0.204 440 K C 2.010 178.616 176.600 0.009 0.000 1.048 440 K CA 1.342 57.635 56.287 0.009 0.000 0.940 440 K CB -0.099 32.406 32.500 0.008 0.000 0.729 440 K HN 0.722 nan 8.250 nan 0.000 0.451 441 E N -0.140 120.064 120.200 0.008 0.000 2.005 441 E HA -0.181 4.169 4.350 0.000 0.000 0.198 441 E C 1.938 178.542 176.600 0.007 0.000 1.010 441 E CA 2.021 58.426 56.400 0.007 0.000 0.825 441 E CB -0.096 29.608 29.700 0.006 0.000 0.769 441 E HN 0.247 nan 8.360 nan 0.000 0.456 442 T N 1.022 115.580 114.554 0.005 0.000 2.778 442 T HA -0.208 4.142 4.350 0.000 0.000 0.269 442 T C 1.884 176.587 174.700 0.005 0.000 1.050 442 T CA 1.185 63.288 62.100 0.004 0.000 1.137 442 T CB -0.299 68.571 68.868 0.003 0.000 0.860 442 T HN 0.271 nan 8.240 nan 0.000 0.468 443 A N 1.107 123.931 122.820 0.007 0.000 1.858 443 A HA -0.047 4.273 4.320 0.000 0.000 0.216 443 A C 2.627 180.220 177.584 0.015 0.000 1.190 443 A CA 1.471 53.515 52.037 0.011 0.000 0.617 443 A CB -1.101 17.907 19.000 0.013 0.000 0.827 443 A HN 0.348 nan 8.150 nan 0.000 0.443 444 V N -0.050 119.874 119.914 0.017 0.000 2.287 444 V HA -0.269 3.851 4.120 0.000 0.000 0.248 444 V C 3.043 179.148 176.094 0.018 0.000 1.053 444 V CA 2.027 64.341 62.300 0.022 0.000 1.027 444 V CB -1.218 30.617 31.823 0.020 0.000 0.646 444 V HN 0.623 nan 8.190 nan 0.000 0.447 445 A N -0.730 122.095 122.820 0.010 0.000 2.019 445 A HA -0.171 4.149 4.320 0.000 0.000 0.219 445 A C 2.222 179.804 177.584 -0.004 0.000 1.164 445 A CA 1.312 53.351 52.037 0.003 0.000 0.644 445 A CB -0.345 18.656 19.000 0.001 0.000 0.805 445 A HN 0.396 nan 8.150 nan 0.000 0.449 446 R N -0.207 120.291 120.500 -0.003 0.000 2.300 446 R HA 0.075 4.415 4.340 0.000 0.000 0.199 446 R C 0.077 176.367 176.300 -0.018 0.000 0.920 446 R CA -0.153 55.939 56.100 -0.013 0.000 1.046 446 R CB -0.582 29.712 30.300 -0.010 0.000 0.984 446 R HN 0.484 nan 8.270 nan 0.000 0.493 447 N N 2.179 120.879 118.700 0.000 0.000 2.475 447 N HA 0.017 4.757 4.740 0.000 0.000 0.267 447 N C -1.888 173.600 175.510 -0.037 0.000 1.169 447 N CA -1.507 51.550 53.050 0.013 0.000 0.947 447 N CB 1.538 40.067 38.487 0.069 0.000 1.061 447 N HN -0.121 nan 8.380 nan 0.000 0.466 448 P HA -0.006 nan 4.420 nan 0.000 0.223 448 P C 0.242 177.326 177.300 -0.361 0.000 1.151 448 P CA 1.082 63.999 63.100 -0.305 0.000 0.787 448 P CB 0.006 31.415 31.700 -0.484 0.000 0.788 449 F N -1.406 118.540 119.950 -0.007 0.000 2.664 449 F HA 0.117 4.644 4.527 0.000 0.000 0.301 449 F C 0.595 176.392 175.800 -0.005 0.000 1.126 449 F CA -0.128 57.870 58.000 -0.005 0.000 1.373 449 F CB 0.067 39.065 39.000 -0.004 0.000 1.042 449 F HN -0.335 nan 8.300 nan 0.000 0.535 450 V N 0.323 120.297 119.914 0.099 0.000 2.409 450 V HA 0.414 4.534 4.120 0.000 0.000 0.291 450 V C 0.576 176.686 176.094 0.027 0.000 1.020 450 V CA -0.171 62.169 62.300 0.066 0.000 0.848 450 V CB 1.119 32.973 31.823 0.053 0.000 0.990 450 V HN 0.268 nan 8.190 nan 0.000 0.430 451 Q N 2.829 122.646 119.800 0.028 0.000 2.084 451 Q HA 0.165 4.505 4.340 0.000 0.000 0.194 451 Q C 0.998 177.002 176.000 0.006 0.000 0.969 451 Q CA 1.346 57.157 55.803 0.012 0.000 0.829 451 Q CB -0.460 28.287 28.738 0.016 0.000 0.904 451 Q HN 0.989 nan 8.270 nan 0.000 0.464 452 D N 0.662 121.068 120.400 0.011 0.000 2.441 452 D HA 0.494 5.134 4.640 0.000 0.000 0.231 452 D C -2.173 174.133 176.300 0.010 0.000 1.073 452 D CA -1.043 52.961 54.000 0.007 0.000 0.850 452 D CB 1.100 41.904 40.800 0.006 0.000 1.062 452 D HN 0.209 nan 8.370 nan 0.000 0.524 453 P HA -0.061 nan 4.420 nan 0.000 0.218 453 P C 1.919 179.224 177.300 0.008 0.000 1.148 453 P CA 2.029 65.134 63.100 0.009 0.000 0.822 453 P CB 0.327 32.030 31.700 0.005 0.000 0.784 454 E N 0.130 120.334 120.200 0.006 0.000 2.051 454 E HA -0.218 4.132 4.350 0.000 0.000 0.192 454 E C 2.139 178.743 176.600 0.007 0.000 0.991 454 E CA 1.979 58.383 56.400 0.006 0.000 0.799 454 E CB -1.843 27.860 29.700 0.004 0.000 0.748 454 E HN 0.422 nan 8.360 nan 0.000 0.449 455 E N 0.004 120.209 120.200 0.008 0.000 2.107 455 E HA 0.038 4.388 4.350 0.000 0.000 0.191 455 E C 2.203 178.809 176.600 0.010 0.000 0.982 455 E CA 1.937 58.342 56.400 0.008 0.000 0.809 455 E CB -1.034 28.671 29.700 0.009 0.000 0.756 455 E HN 0.837 nan 8.360 nan 0.000 0.459 456 E N -0.025 120.183 120.200 0.013 0.000 2.072 456 E HA 0.218 4.568 4.350 0.000 0.000 0.190 456 E C 2.561 179.169 176.600 0.013 0.000 0.982 456 E CA 1.841 58.250 56.400 0.015 0.000 0.803 456 E CB -1.368 28.345 29.700 0.022 0.000 0.755 456 E HN 1.104 nan 8.360 nan 0.000 0.453 457 L N 0.490 121.719 121.223 0.011 0.000 2.083 457 L HA 0.453 4.793 4.340 0.000 0.000 0.209 457 L C 3.014 179.889 176.870 0.007 0.000 1.083 457 L CA 2.637 57.483 54.840 0.009 0.000 0.752 457 L CB -1.560 40.505 42.059 0.008 0.000 0.899 457 L HN 0.683 nan 8.230 nan 0.000 0.433 458 A N -0.372 122.452 122.820 0.007 0.000 1.929 458 A HA 0.068 4.388 4.320 0.000 0.000 0.216 458 A C 2.738 180.325 177.584 0.005 0.000 1.176 458 A CA 2.239 54.279 52.037 0.005 0.000 0.628 458 A CB -0.742 18.261 19.000 0.005 0.000 0.816 458 A HN 0.859 nan 8.150 nan 0.000 0.444 459 R N -0.531 119.973 120.500 0.006 0.000 2.075 459 R HA 0.057 4.397 4.340 0.000 0.000 0.232 459 R C 2.395 178.697 176.300 0.004 0.000 1.126 459 R CA 2.170 58.273 56.100 0.005 0.000 0.963 459 R CB -2.061 28.243 30.300 0.006 0.000 0.858 459 R HN 1.094 nan 8.270 nan 0.000 0.435 460 I N 0.495 121.068 120.570 0.005 0.000 2.394 460 I HA 0.108 4.278 4.170 0.000 0.000 0.251 460 I C 2.602 178.721 176.117 0.003 0.000 1.136 460 I CA 2.498 63.800 61.300 0.004 0.000 1.425 460 I CB -1.619 36.385 38.000 0.006 0.000 1.079 460 I HN 0.709 nan 8.210 nan 0.000 0.425 461 E N 0.772 120.974 120.200 0.004 0.000 2.046 461 E HA -0.126 4.224 4.350 0.000 0.000 0.190 461 E C 2.175 178.776 176.600 0.002 0.000 0.982 461 E CA 1.904 58.306 56.400 0.003 0.000 0.800 461 E CB -1.265 28.437 29.700 0.003 0.000 0.756 461 E HN 1.040 nan 8.360 nan 0.000 0.449 462 E N 0.167 120.368 120.200 0.002 0.000 2.347 462 E HA 0.061 4.411 4.350 0.000 0.000 0.196 462 E C 2.139 178.740 176.600 0.000 0.000 1.008 462 E CA 1.745 58.145 56.400 0.001 0.000 0.852 462 E CB -1.092 28.608 29.700 0.001 0.000 0.783 462 E HN 0.842 nan 8.360 nan 0.000 0.505 463 E N -0.632 119.569 120.200 0.000 0.000 2.015 463 E HA 0.002 4.352 4.350 0.000 0.000 0.191 463 E C 2.572 179.172 176.600 -0.001 0.000 0.991 463 E CA 2.840 59.239 56.400 -0.001 0.000 0.802 463 E CB -1.244 28.455 29.700 -0.001 0.000 0.759 463 E HN 0.994 nan 8.360 nan 0.000 0.447 464 M N 1.028 120.628 119.600 -0.000 0.000 2.108 464 M HA -0.064 4.416 4.480 0.000 0.000 0.261 464 M C 2.375 178.675 176.300 -0.000 0.000 1.066 464 M CA 3.033 58.333 55.300 -0.000 0.000 1.107 464 M CB -2.307 30.294 32.600 0.001 0.000 1.356 464 M HN 0.884 nan 8.290 nan 0.000 0.406 465 N N 0.202 118.902 118.700 0.000 0.000 2.520 465 N HA 0.172 4.912 4.740 0.000 0.000 0.185 465 N C 1.854 177.364 175.510 -0.000 0.000 1.068 465 N CA 2.564 55.614 53.050 0.000 0.000 0.911 465 N CB -0.830 37.657 38.487 0.001 0.000 0.961 465 N HN 1.011 nan 8.380 nan 0.000 0.446 466 Q N -1.219 118.581 119.800 -0.001 0.000 2.141 466 Q HA 0.362 4.702 4.340 0.000 0.000 0.194 466 Q C 1.862 177.861 176.000 -0.001 0.000 0.975 466 Q CA 1.023 56.825 55.803 -0.001 0.000 0.834 466 Q CB -1.273 27.464 28.738 -0.001 0.000 0.916 466 Q HN 1.146 nan 8.270 nan 0.000 0.484 467 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 467 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 467 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 467 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 467 Y HN 0.000 nan 8.280 nan 0.000 0.758