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_A DATA FIRST_RESID 29 DATA SEQUENCE PDTTMIQKLI DEHNPEPLLK GVRYYMCEND IEKKRRTYYD AAGQQLVDDT DATA SEQUENCE KTNNRTSHAW HKLFVDQKTQ YLVGEPVTFT SDNKTLLEYV NELADDDFDD DATA SEQUENCE ILNETVKNMS NKGIEYWHPF VDEEGEFDYV IFPAEEMIVV YXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX WGRVPIIPFK NNEEMVSDLK FYKDLIDNYD SITSSTMDSF DATA SEQUENCE SDFQQIVYVL KNYDGENPKE FTANLRYHSV IKVSGDGGVD TLRAEIPVDS DATA SEQUENCE AAKELERIQD ELYKSAQAVD NSPETIGGGA TGPALEKLYA LLDLKANMAE DATA SEQUENCE RKIRAGLRLF FWFFAEYLRN TGKGDFNPDK ELTMTFTRTR IQNDSEIVQS DATA SEQUENCE LVQGVTGGIM SKETAVARNP FVQDPEEELA RIEEEMNQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.307 177.300 0.011 0.000 1.155 29 P CA 0.000 63.108 63.100 0.014 0.000 0.800 29 P CB 0.000 31.709 31.700 0.015 0.000 0.726 30 D N -0.930 119.477 120.400 0.011 0.000 2.198 30 D HA 0.418 5.058 4.640 0.000 0.000 0.247 30 D C 0.183 176.488 176.300 0.008 0.000 1.010 30 D CA -0.208 53.797 54.000 0.009 0.000 0.880 30 D CB 2.282 43.087 40.800 0.009 0.000 1.209 30 D HN 0.300 nan 8.370 nan 0.000 0.451 31 T N 0.917 115.476 114.554 0.008 0.000 3.035 31 T HA -0.021 4.329 4.350 0.000 0.000 0.259 31 T C 1.722 176.426 174.700 0.007 0.000 1.078 31 T CA 0.727 62.831 62.100 0.007 0.000 1.132 31 T CB 0.152 69.024 68.868 0.006 0.000 0.900 31 T HN 0.398 nan 8.240 nan 0.000 0.480 32 T N 3.485 118.043 114.554 0.007 0.000 2.812 32 T HA -0.013 4.337 4.350 0.000 0.000 0.264 32 T C 2.116 176.821 174.700 0.009 0.000 1.042 32 T CA 1.121 63.226 62.100 0.008 0.000 1.140 32 T CB -0.337 68.536 68.868 0.008 0.000 0.870 32 T HN 0.409 nan 8.240 nan 0.000 0.445 33 M N 0.976 120.582 119.600 0.010 0.000 2.213 33 M HA -0.039 4.441 4.480 0.000 0.000 0.263 33 M C 2.089 178.395 176.300 0.011 0.000 1.062 33 M CA 1.706 57.013 55.300 0.011 0.000 1.105 33 M CB -0.789 31.818 32.600 0.011 0.000 1.385 33 M HN 0.205 nan 8.290 nan 0.000 0.417 34 I N 0.950 121.525 120.570 0.008 0.000 2.163 34 I HA -0.313 3.857 4.170 0.000 0.000 0.243 34 I C 2.735 178.856 176.117 0.007 0.000 1.085 34 I CA 1.758 63.061 61.300 0.005 0.000 1.347 34 I CB -0.446 37.556 38.000 0.002 0.000 1.044 34 I HN 0.424 nan 8.210 nan 0.000 0.408 35 Q N 1.342 121.147 119.800 0.009 0.000 2.050 35 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 35 Q C 2.063 178.074 176.000 0.017 0.000 0.980 35 Q CA 1.800 57.610 55.803 0.011 0.000 0.840 35 Q CB -0.129 28.615 28.738 0.010 0.000 0.898 35 Q HN 0.272 nan 8.270 nan 0.000 0.424 36 K N -0.349 120.061 120.400 0.017 0.000 2.020 36 K HA -0.157 4.163 4.320 0.000 0.000 0.212 36 K C 2.104 178.723 176.600 0.031 0.000 1.050 36 K CA 1.656 57.956 56.287 0.022 0.000 0.929 36 K CB -0.339 32.173 32.500 0.019 0.000 0.714 36 K HN 0.254 nan 8.250 nan 0.000 0.443 37 L N 0.612 121.852 121.223 0.029 0.000 2.079 37 L HA -0.218 4.122 4.340 0.000 0.000 0.210 37 L C 2.367 179.269 176.870 0.054 0.000 1.081 37 L CA 1.159 56.022 54.840 0.038 0.000 0.752 37 L CB -0.349 41.721 42.059 0.019 0.000 0.896 37 L HN 0.227 nan 8.230 nan 0.000 0.433 38 I N -0.315 120.276 120.570 0.035 0.000 2.233 38 I HA -0.254 3.916 4.170 0.000 0.000 0.243 38 I C 1.908 178.072 176.117 0.079 0.000 1.093 38 I CA 1.197 62.523 61.300 0.043 0.000 1.380 38 I CB -0.252 37.756 38.000 0.013 0.000 1.067 38 I HN 0.225 nan 8.210 nan 0.000 0.413 39 D N 0.264 120.696 120.400 0.053 0.000 2.269 39 D HA -0.185 4.455 4.640 0.000 0.000 0.208 39 D C 1.977 178.306 176.300 0.049 0.000 0.963 39 D CA 0.762 54.789 54.000 0.046 0.000 0.864 39 D CB -0.175 40.643 40.800 0.029 0.000 0.936 39 D HN 0.405 nan 8.370 nan 0.000 0.505 40 E N 0.158 120.393 120.200 0.059 0.000 2.158 40 E HA -0.143 4.207 4.350 0.000 0.000 0.191 40 E C 0.305 176.943 176.600 0.064 0.000 0.982 40 E CA 0.045 56.475 56.400 0.051 0.000 0.823 40 E CB 0.074 29.803 29.700 0.048 0.000 0.766 40 E HN 0.287 nan 8.360 nan 0.000 0.468 41 H N 1.669 120.744 119.070 0.009 0.000 2.897 41 H HA 0.044 4.600 4.556 0.000 0.000 0.347 41 H C -0.494 174.839 175.328 0.009 0.000 1.068 41 H CA 0.566 56.621 56.048 0.012 0.000 1.426 41 H CB 0.391 30.162 29.762 0.015 0.000 1.410 41 H HN 0.108 nan 8.280 nan 0.000 0.597 42 N N 5.090 123.453 118.700 -0.561 0.000 2.371 42 N HA 0.184 4.925 4.740 0.000 0.000 0.291 42 N C -2.803 172.442 175.510 -0.441 0.000 1.053 42 N CA -2.000 50.840 53.050 -0.349 0.000 0.870 42 N CB 2.193 40.576 38.487 -0.172 0.000 1.503 42 N HN 0.369 nan 8.380 nan 0.000 0.485 43 P HA 0.113 nan 4.420 nan 0.000 0.261 43 P C 0.703 177.976 177.300 -0.046 0.000 1.268 43 P CA 0.243 63.305 63.100 -0.064 0.000 0.833 43 P CB 0.383 32.122 31.700 0.066 0.000 1.231 44 E N 1.105 121.268 120.200 -0.061 0.000 2.153 44 E HA -0.120 4.230 4.350 0.000 0.000 0.194 44 E C -0.819 175.750 176.600 -0.053 0.000 0.988 44 E CA 1.028 57.403 56.400 -0.041 0.000 0.811 44 E CB -2.084 27.595 29.700 -0.036 0.000 0.746 44 E HN 0.256 nan 8.360 nan 0.000 0.466 45 P HA -0.084 nan 4.420 nan 0.000 0.217 45 P C 1.243 178.499 177.300 -0.075 0.000 1.151 45 P CA 1.013 64.062 63.100 -0.085 0.000 0.828 45 P CB 0.027 31.672 31.700 -0.091 0.000 0.788 46 L N -1.922 119.271 121.223 -0.050 0.000 2.509 46 L HA 0.069 4.409 4.340 0.000 0.000 0.222 46 L C 2.008 178.872 176.870 -0.010 0.000 1.123 46 L CA 0.525 55.349 54.840 -0.027 0.000 0.856 46 L CB -0.432 41.632 42.059 0.007 0.000 0.985 46 L HN -0.037 nan 8.230 nan 0.000 0.456 47 L N -0.837 120.383 121.223 -0.004 0.000 2.513 47 L HA 0.007 4.347 4.340 0.000 0.000 0.222 47 L C 2.308 179.197 176.870 0.032 0.000 1.096 47 L CA 0.075 54.926 54.840 0.019 0.000 0.857 47 L CB -0.069 42.004 42.059 0.024 0.000 1.026 47 L HN 0.085 nan 8.230 nan 0.000 0.469 48 K N 1.081 121.481 120.400 -0.001 0.000 2.032 48 K HA -0.221 4.099 4.320 0.000 0.000 0.218 48 K C 1.968 178.580 176.600 0.020 0.000 1.054 48 K CA 2.097 58.379 56.287 -0.009 0.000 0.941 48 K CB -0.753 31.674 32.500 -0.121 0.000 0.720 48 K HN 0.293 nan 8.250 nan 0.000 0.449 49 G N -0.739 108.032 108.800 -0.049 0.000 2.432 49 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 49 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 49 G C 1.460 176.489 174.900 0.214 0.000 1.135 49 G CA 1.025 46.115 45.100 -0.017 0.000 0.767 49 G HN 0.226 nan 8.290 nan 0.000 0.550 50 V N 0.988 120.992 119.914 0.151 0.000 2.427 50 V HA -0.069 4.051 4.120 0.000 0.000 0.248 50 V C 3.415 179.633 176.094 0.207 0.000 1.051 50 V CA 2.417 64.811 62.300 0.157 0.000 1.048 50 V CB -0.934 30.930 31.823 0.067 0.000 0.666 50 V HN 0.529 nan 8.190 nan 0.000 0.456 51 R N -0.935 119.678 120.500 0.187 0.000 2.075 51 R HA -0.172 4.168 4.340 0.000 0.000 0.232 51 R C 2.068 178.474 176.300 0.177 0.000 1.126 51 R CA 1.951 58.146 56.100 0.158 0.000 0.963 51 R CB -1.499 28.884 30.300 0.139 0.000 0.858 51 R HN 0.619 nan 8.270 nan 0.000 0.435 52 Y N -0.970 119.394 120.300 0.106 0.000 2.293 52 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 52 Y C 2.211 178.279 175.900 0.279 0.000 1.137 52 Y CA 1.112 59.294 58.100 0.138 0.000 1.202 52 Y CB -0.534 37.938 38.460 0.019 0.000 0.990 52 Y HN 0.468 nan 8.280 nan 0.000 0.537 53 Y N -0.687 119.862 120.300 0.414 0.000 2.403 53 Y HA -0.211 4.339 4.550 0.000 0.000 0.291 53 Y C 1.702 177.660 175.900 0.097 0.000 1.143 53 Y CA 1.135 59.392 58.100 0.263 0.000 1.257 53 Y CB 0.031 38.610 38.460 0.198 0.000 0.984 53 Y HN -0.000 nan 8.280 nan 0.000 0.550 54 M N -1.214 118.518 119.600 0.221 0.000 2.371 54 M HA 0.126 4.606 4.480 0.000 0.000 0.246 54 M C 0.372 176.665 176.300 -0.012 0.000 1.103 54 M CA 0.170 55.530 55.300 0.100 0.000 1.010 54 M CB -1.008 31.663 32.600 0.117 0.000 1.457 54 M HN 0.325 nan 8.290 nan 0.000 0.486 55 C N 3.180 122.451 119.300 -0.050 0.000 4.354 55 C HA -0.102 4.358 4.460 0.000 0.000 0.307 55 C C 0.281 175.187 174.990 -0.141 0.000 1.318 55 C CA 0.196 59.139 59.018 -0.126 0.000 2.060 55 C CB -2.620 25.039 27.740 -0.135 0.000 1.283 55 C HN 0.518 nan 8.230 nan 0.000 0.723 56 E N 0.276 120.377 120.200 -0.166 0.000 3.170 56 E HA 0.202 4.552 4.350 0.000 0.000 0.212 56 E C -0.173 176.237 176.600 -0.316 0.000 1.143 56 E CA -0.252 56.054 56.400 -0.156 0.000 1.139 56 E CB 0.503 30.167 29.700 -0.059 0.000 1.346 56 E HN 0.649 nan 8.360 nan 0.000 0.432 57 N N 1.212 119.635 118.700 -0.462 0.000 2.515 57 N HA 0.054 4.794 4.740 0.000 0.000 0.279 57 N C 0.696 176.054 175.510 -0.253 0.000 1.164 57 N CA -0.462 52.122 53.050 -0.777 0.000 0.982 57 N CB 0.744 38.803 38.487 -0.714 0.000 1.170 57 N HN 0.020 nan 8.380 nan 0.000 0.474 58 D N 0.370 120.742 120.400 -0.047 0.000 2.315 58 D HA -0.146 4.494 4.640 0.000 0.000 0.211 58 D C 1.457 177.778 176.300 0.037 0.000 0.977 58 D CA 0.533 54.573 54.000 0.067 0.000 0.894 58 D CB 0.027 40.922 40.800 0.157 0.000 0.910 58 D HN 0.524 nan 8.370 nan 0.000 0.490 59 I N 0.858 121.441 120.570 0.021 0.000 2.830 59 I HA -0.170 4.000 4.170 0.000 0.000 0.263 59 I C 1.357 177.477 176.117 0.005 0.000 1.230 59 I CA 0.895 62.214 61.300 0.030 0.000 1.480 59 I CB 0.146 38.178 38.000 0.054 0.000 1.095 59 I HN -0.127 nan 8.210 nan 0.000 0.455 60 E N 1.153 121.339 120.200 -0.023 0.000 2.401 60 E HA -0.200 4.150 4.350 0.000 0.000 0.199 60 E C 1.445 178.039 176.600 -0.010 0.000 1.023 60 E CA 0.745 57.129 56.400 -0.026 0.000 0.859 60 E CB -0.079 29.593 29.700 -0.046 0.000 0.780 60 E HN 0.590 nan 8.360 nan 0.000 0.523 61 K N 0.984 121.385 120.400 0.001 0.000 2.404 61 K HA 0.052 4.372 4.320 0.000 0.000 0.194 61 K C 0.896 177.503 176.600 0.012 0.000 1.023 61 K CA -0.097 56.195 56.287 0.008 0.000 1.094 61 K CB 0.297 32.805 32.500 0.014 0.000 0.841 61 K HN -0.093 nan 8.250 nan 0.000 0.523 62 K N 2.152 122.562 120.400 0.016 0.000 2.412 62 K HA 0.019 4.339 4.320 0.000 0.000 0.281 62 K C -0.544 176.064 176.600 0.015 0.000 1.027 62 K CA 0.163 56.462 56.287 0.020 0.000 0.989 62 K CB 0.522 33.038 32.500 0.027 0.000 0.935 62 K HN -0.119 nan 8.250 nan 0.000 0.475 63 R N 3.984 124.493 120.500 0.015 0.000 2.651 63 R HA 0.271 4.611 4.340 0.000 0.000 0.278 63 R C -0.837 175.473 176.300 0.016 0.000 1.010 63 R CA -0.889 55.218 56.100 0.012 0.000 0.896 63 R CB 1.670 31.973 30.300 0.006 0.000 1.211 63 R HN 0.691 nan 8.270 nan 0.000 0.456 64 R N 1.050 121.561 120.500 0.019 0.000 2.210 64 R HA 0.207 4.547 4.340 0.000 0.000 0.338 64 R C 0.624 176.947 176.300 0.039 0.000 1.062 64 R CA -0.111 56.005 56.100 0.027 0.000 0.902 64 R CB 1.027 31.340 30.300 0.022 0.000 1.050 64 R HN 0.672 nan 8.270 nan 0.000 0.461 65 T N 0.779 115.357 114.554 0.041 0.000 2.922 65 T HA 0.627 4.977 4.350 0.000 0.000 0.281 65 T C -0.643 174.135 174.700 0.131 0.000 1.005 65 T CA -0.582 61.542 62.100 0.040 0.000 0.982 65 T CB 1.254 70.068 68.868 -0.091 0.000 1.158 65 T HN 0.637 nan 8.240 nan 0.000 0.566 66 Y N -1.701 118.483 120.300 -0.194 0.000 2.779 66 Y HA 0.650 5.201 4.550 0.000 0.000 0.340 66 Y C -2.446 173.284 175.900 -0.284 0.000 1.252 66 Y CA -1.796 56.230 58.100 -0.123 0.000 1.072 66 Y CB 0.831 39.279 38.460 -0.019 0.000 1.343 66 Y HN 0.669 nan 8.280 nan 0.000 0.450 67 Y N 1.749 121.823 120.300 -0.377 0.000 2.377 67 Y HA 0.375 4.925 4.550 0.000 0.000 0.339 67 Y C 0.209 175.821 175.900 -0.480 0.000 1.011 67 Y CA -0.439 57.414 58.100 -0.412 0.000 1.093 67 Y CB 1.550 39.918 38.460 -0.153 0.000 1.201 67 Y HN 0.779 nan 8.280 nan 0.000 0.455 68 D N 0.925 121.148 120.400 -0.296 0.000 2.289 68 D HA 0.317 4.958 4.640 0.000 0.000 0.266 68 D C 1.266 177.558 176.300 -0.014 0.000 1.243 68 D CA 0.803 54.705 54.000 -0.163 0.000 1.019 68 D CB 0.645 41.366 40.800 -0.132 0.000 1.126 68 D HN 0.615 nan 8.370 nan 0.000 0.541 69 A N -0.149 122.675 122.820 0.006 0.000 1.827 69 A HA 0.021 4.341 4.320 0.000 0.000 0.215 69 A C 1.541 179.134 177.584 0.014 0.000 1.212 69 A CA 2.116 54.164 52.037 0.019 0.000 0.624 69 A CB -1.327 17.684 19.000 0.018 0.000 0.853 69 A HN 0.497 nan 8.150 nan 0.000 0.450 70 A N -0.961 121.864 122.820 0.009 0.000 3.117 70 A HA 0.466 4.786 4.320 0.000 0.000 0.255 70 A C 1.330 178.927 177.584 0.022 0.000 1.583 70 A CA 0.683 52.725 52.037 0.009 0.000 1.234 70 A CB -1.699 17.303 19.000 0.005 0.000 1.076 70 A HN 2.193 nan 8.150 nan 0.000 0.653 71 G N -0.288 108.538 108.800 0.045 0.000 2.283 71 G HA2 -0.312 3.648 3.960 0.000 0.000 0.280 71 G HA3 -0.312 3.648 3.960 0.000 0.000 0.280 71 G C 0.200 175.231 174.900 0.219 0.000 1.029 71 G CA 0.669 45.848 45.100 0.132 0.000 0.840 71 G HN 0.864 nan 8.290 nan 0.000 0.505 72 Q N -0.152 119.687 119.800 0.066 0.000 2.307 72 Q HA 0.398 4.738 4.340 0.000 0.000 0.261 72 Q C 0.733 176.614 176.000 -0.198 0.000 1.051 72 Q CA -0.307 55.480 55.803 -0.027 0.000 0.911 72 Q CB 0.340 29.042 28.738 -0.059 0.000 1.227 72 Q HN 0.546 nan 8.270 nan 0.000 0.418 73 Q N 3.939 123.582 119.800 -0.262 0.000 2.255 73 Q HA 0.218 4.559 4.340 0.000 0.000 0.280 73 Q C -1.401 174.374 176.000 -0.376 0.000 1.068 73 Q CA 0.320 55.767 55.803 -0.593 0.000 0.911 73 Q CB 0.433 28.897 28.738 -0.456 0.000 1.157 73 Q HN 0.657 nan 8.270 nan 0.000 0.380 74 L N 3.737 124.704 121.223 -0.427 0.000 2.445 74 L HA 0.477 4.817 4.340 0.000 0.000 0.262 74 L C -0.989 175.888 176.870 0.012 0.000 0.974 74 L CA -1.056 53.669 54.840 -0.192 0.000 0.822 74 L CB 2.294 44.223 42.059 -0.217 0.000 1.339 74 L HN 0.393 nan 8.230 nan 0.000 0.409 75 V N 2.706 122.656 119.914 0.061 0.000 2.715 75 V HA 0.137 4.257 4.120 0.000 0.000 0.299 75 V C -0.443 175.743 176.094 0.154 0.000 1.054 75 V CA -0.203 62.152 62.300 0.092 0.000 1.077 75 V CB 1.338 33.182 31.823 0.036 0.000 0.972 75 V HN 0.743 nan 8.190 nan 0.000 0.484 76 D N 3.083 123.531 120.400 0.080 0.000 2.381 76 D HA 0.264 4.904 4.640 0.000 0.000 0.235 76 D C 0.501 176.765 176.300 -0.061 0.000 1.068 76 D CA 0.118 54.077 54.000 -0.068 0.000 0.832 76 D CB 1.698 42.277 40.800 -0.369 0.000 1.101 76 D HN 0.565 nan 8.370 nan 0.000 0.515 77 D N 1.951 122.321 120.400 -0.051 0.000 2.378 77 D HA -0.122 4.518 4.640 0.000 0.000 0.222 77 D C 1.572 177.843 176.300 -0.048 0.000 0.980 77 D CA 1.244 55.222 54.000 -0.035 0.000 0.907 77 D CB -0.326 40.461 40.800 -0.022 0.000 0.899 77 D HN 0.505 nan 8.370 nan 0.000 0.527 78 T N 0.001 114.505 114.554 -0.083 0.000 2.652 78 T HA -0.036 4.314 4.350 0.000 0.000 0.267 78 T C 1.030 175.700 174.700 -0.050 0.000 1.039 78 T CA 1.142 63.196 62.100 -0.077 0.000 1.153 78 T CB -0.084 68.712 68.868 -0.121 0.000 0.863 78 T HN 0.460 nan 8.240 nan 0.000 0.428 79 K N 1.793 122.164 120.400 -0.047 0.000 2.123 79 K HA 0.391 4.711 4.320 0.000 0.000 0.259 79 K C -0.387 176.208 176.600 -0.009 0.000 0.960 79 K CA -0.411 55.862 56.287 -0.023 0.000 0.872 79 K CB 1.389 33.877 32.500 -0.020 0.000 1.079 79 K HN 0.055 nan 8.250 nan 0.000 0.440 80 T N 1.346 115.902 114.554 0.003 0.000 2.884 80 T HA 0.053 4.404 4.350 0.000 0.000 0.298 80 T C 0.127 174.834 174.700 0.013 0.000 0.998 80 T CA -0.483 61.622 62.100 0.008 0.000 1.124 80 T CB 0.274 69.152 68.868 0.016 0.000 0.931 80 T HN 0.489 nan 8.240 nan 0.000 0.531 81 N N 3.067 121.773 118.700 0.009 0.000 2.898 81 N HA 0.052 4.792 4.740 0.000 0.000 0.245 81 N C -0.432 175.085 175.510 0.011 0.000 1.185 81 N CA -0.469 52.588 53.050 0.012 0.000 0.879 81 N CB 0.186 38.678 38.487 0.009 0.000 1.157 81 N HN 0.575 nan 8.380 nan 0.000 0.503 82 N N 2.276 120.986 118.700 0.017 0.000 2.475 82 N HA 0.041 4.781 4.740 0.000 0.000 0.267 82 N C -0.842 174.676 175.510 0.013 0.000 1.169 82 N CA 0.153 53.209 53.050 0.012 0.000 0.947 82 N CB 0.496 38.995 38.487 0.021 0.000 1.061 82 N HN 0.518 nan 8.380 nan 0.000 0.466 83 R N 2.056 122.555 120.500 -0.001 0.000 2.468 83 R HA 0.292 4.632 4.340 0.000 0.000 0.302 83 R C -1.438 174.849 176.300 -0.022 0.000 1.041 83 R CA -0.679 55.422 56.100 0.001 0.000 0.899 83 R CB 0.167 30.467 30.300 0.000 0.000 1.167 83 R HN 0.267 nan 8.270 nan 0.000 0.483 84 T N 2.339 116.887 114.554 -0.011 0.000 2.756 84 T HA 0.259 4.609 4.350 0.000 0.000 0.290 84 T C -0.053 174.606 174.700 -0.069 0.000 0.985 84 T CA -0.488 61.566 62.100 -0.078 0.000 0.955 84 T CB 1.115 69.933 68.868 -0.084 0.000 0.930 84 T HN 0.619 nan 8.240 nan 0.000 0.451 85 S N 3.483 119.096 115.700 -0.145 0.000 2.456 85 S HA 0.407 4.877 4.470 0.000 0.000 0.316 85 S C -0.461 174.029 174.600 -0.183 0.000 1.089 85 S CA -0.998 57.144 58.200 -0.097 0.000 1.101 85 S CB 0.468 63.586 63.200 -0.138 0.000 0.995 85 S HN 0.654 nan 8.310 nan 0.000 0.468 86 H N 2.264 121.307 119.070 -0.046 0.000 2.548 86 H HA 0.351 4.907 4.556 0.000 0.000 0.331 86 H C 0.795 175.984 175.328 -0.232 0.000 1.093 86 H CA -0.130 55.812 56.048 -0.176 0.000 1.367 86 H CB 1.606 31.260 29.762 -0.180 0.000 1.455 86 H HN 0.895 nan 8.280 nan 0.000 0.519 87 A N 3.600 126.243 122.820 -0.295 0.000 2.281 87 A HA -0.036 4.284 4.320 0.000 0.000 0.231 87 A C 1.432 178.811 177.584 -0.343 0.000 1.317 87 A CA -0.337 51.525 52.037 -0.293 0.000 0.959 87 A CB -0.810 17.988 19.000 -0.336 0.000 0.900 87 A HN 0.832 nan 8.150 nan 0.000 0.497 88 W N -1.298 119.842 121.300 -0.267 0.000 2.333 88 W HA -0.257 4.403 4.660 0.000 0.000 0.316 88 W C 2.291 178.403 176.519 -0.680 0.000 1.215 88 W CA 1.642 58.640 57.345 -0.577 0.000 1.278 88 W CB -0.298 28.898 29.460 -0.440 0.000 1.154 88 W HN 0.753 nan 8.180 nan 0.000 0.486 89 H N 0.856 119.960 119.070 0.057 0.000 2.352 89 H HA -0.188 4.368 4.556 0.000 0.000 0.299 89 H C 2.112 177.483 175.328 0.072 0.000 1.097 89 H CA 2.494 58.690 56.048 0.246 0.000 1.311 89 H CB -0.377 29.642 29.762 0.428 0.000 1.377 89 H HN 0.055 nan 8.280 nan 0.000 0.504 90 K N -0.283 119.955 120.400 -0.271 0.000 2.063 90 K HA -0.150 4.170 4.320 0.000 0.000 0.208 90 K C 2.242 178.594 176.600 -0.413 0.000 1.048 90 K CA 1.485 57.398 56.287 -0.624 0.000 0.928 90 K CB -0.339 31.642 32.500 -0.864 0.000 0.713 90 K HN 0.327 nan 8.250 nan 0.000 0.442 91 L N 0.567 121.553 121.223 -0.396 0.000 2.012 91 L HA -0.152 4.188 4.340 0.000 0.000 0.210 91 L C 1.990 178.777 176.870 -0.138 0.000 1.073 91 L CA 1.649 56.302 54.840 -0.311 0.000 0.748 91 L CB -0.430 41.373 42.059 -0.427 0.000 0.891 91 L HN 0.153 nan 8.230 nan 0.000 0.431 92 F N -1.411 118.490 119.950 -0.081 0.000 2.146 92 F HA -0.138 4.390 4.527 0.000 0.000 0.298 92 F C 2.413 178.194 175.800 -0.032 0.000 1.096 92 F CA 1.154 59.108 58.000 -0.077 0.000 1.275 92 F CB -1.436 37.492 39.000 -0.120 0.000 1.008 92 F HN -0.120 nan 8.300 nan 0.000 0.480 93 V N 0.141 120.130 119.914 0.125 0.000 2.237 93 V HA -0.276 3.844 4.120 0.000 0.000 0.245 93 V C 2.143 178.320 176.094 0.138 0.000 1.046 93 V CA 2.133 64.503 62.300 0.118 0.000 1.007 93 V CB -0.615 31.266 31.823 0.097 0.000 0.638 93 V HN 0.162 nan 8.190 nan 0.000 0.445 94 D N -0.620 119.860 120.400 0.134 0.000 2.203 94 D HA -0.243 4.397 4.640 0.000 0.000 0.199 94 D C 2.175 178.537 176.300 0.103 0.000 0.997 94 D CA 1.597 55.666 54.000 0.114 0.000 0.863 94 D CB -0.152 40.682 40.800 0.057 0.000 0.928 94 D HN 0.561 nan 8.370 nan 0.000 0.458 95 Q N 0.186 120.048 119.800 0.104 0.000 2.083 95 Q HA -0.148 4.192 4.340 0.000 0.000 0.198 95 Q C 2.085 178.162 176.000 0.128 0.000 0.969 95 Q CA 1.198 57.065 55.803 0.107 0.000 0.838 95 Q CB 0.142 28.944 28.738 0.106 0.000 0.900 95 Q HN 0.148 nan 8.270 nan 0.000 0.436 96 K N -0.420 120.056 120.400 0.127 0.000 2.001 96 K HA -0.105 4.215 4.320 0.000 0.000 0.208 96 K C 1.959 178.658 176.600 0.165 0.000 1.048 96 K CA 1.920 58.294 56.287 0.145 0.000 0.932 96 K CB -0.281 32.289 32.500 0.118 0.000 0.715 96 K HN 0.075 nan 8.250 nan 0.000 0.437 97 T N 0.945 115.572 114.554 0.121 0.000 2.597 97 T HA -0.259 4.091 4.350 0.000 0.000 0.267 97 T C 1.859 176.626 174.700 0.112 0.000 1.053 97 T CA 2.044 64.198 62.100 0.090 0.000 1.165 97 T CB -0.452 68.454 68.868 0.063 0.000 0.863 97 T HN 0.396 nan 8.240 nan 0.000 0.427 98 Q N -0.342 119.536 119.800 0.130 0.000 2.170 98 Q HA -0.120 4.221 4.340 0.000 0.000 0.203 98 Q C 1.911 178.024 176.000 0.189 0.000 0.976 98 Q CA 1.387 57.270 55.803 0.134 0.000 0.858 98 Q CB -0.554 28.262 28.738 0.130 0.000 0.907 98 Q HN 0.658 nan 8.270 nan 0.000 0.433 99 Y N -0.203 120.144 120.300 0.079 0.000 2.200 99 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 99 Y C 1.556 177.506 175.900 0.083 0.000 1.137 99 Y CA 1.570 59.724 58.100 0.089 0.000 1.163 99 Y CB -0.084 38.440 38.460 0.107 0.000 0.988 99 Y HN 0.153 nan 8.280 nan 0.000 0.518 100 L N -1.894 119.409 121.223 0.132 0.000 2.049 100 L HA -0.113 4.227 4.340 0.000 0.000 0.203 100 L C 1.905 178.856 176.870 0.134 0.000 1.074 100 L CA 1.050 55.942 54.840 0.086 0.000 0.749 100 L CB -0.415 41.705 42.059 0.100 0.000 0.907 100 L HN -0.037 nan 8.230 nan 0.000 0.439 101 V N -1.112 118.859 119.914 0.094 0.000 3.635 101 V HA 0.169 4.289 4.120 0.000 0.000 0.266 101 V C 2.266 178.370 176.094 0.018 0.000 1.316 101 V CA 0.777 63.108 62.300 0.052 0.000 1.060 101 V CB 0.286 32.120 31.823 0.017 0.000 0.820 101 V HN 0.437 nan 8.190 nan 0.000 0.447 102 G N 0.563 109.386 108.800 0.038 0.000 2.556 102 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 102 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 102 G C 0.712 175.622 174.900 0.017 0.000 1.156 102 G CA 0.792 45.913 45.100 0.035 0.000 0.766 102 G HN 0.459 nan 8.290 nan 0.000 0.583 103 E N 1.225 121.425 120.200 0.001 0.000 2.259 103 E HA 0.307 4.657 4.350 0.000 0.000 0.281 103 E C -2.296 174.282 176.600 -0.037 0.000 1.027 103 E CA -2.377 54.013 56.400 -0.016 0.000 0.838 103 E CB 1.228 30.909 29.700 -0.032 0.000 1.066 103 E HN 0.067 nan 8.360 nan 0.000 0.401 104 P HA -0.022 nan 4.420 nan 0.000 0.268 104 P C -0.424 176.809 177.300 -0.112 0.000 1.204 104 P CA -0.133 62.955 63.100 -0.020 0.000 0.768 104 P CB 0.453 32.176 31.700 0.038 0.000 0.842 105 V N 3.677 123.481 119.914 -0.184 0.000 2.599 105 V HA 0.048 4.168 4.120 0.000 0.000 0.300 105 V C 0.755 176.510 176.094 -0.566 0.000 1.034 105 V CA 0.540 62.537 62.300 -0.504 0.000 1.115 105 V CB -0.260 31.190 31.823 -0.622 0.000 0.934 105 V HN 0.560 nan 8.190 nan 0.000 0.485 106 T N 5.683 119.876 114.554 -0.601 0.000 2.902 106 T HA 0.702 5.052 4.350 0.000 0.000 0.283 106 T C -0.634 173.674 174.700 -0.654 0.000 1.009 106 T CA -0.087 61.749 62.100 -0.440 0.000 1.051 106 T CB 0.880 69.632 68.868 -0.194 0.000 0.999 106 T HN 0.337 nan 8.240 nan 0.000 0.474 107 F N 1.027 120.920 119.950 -0.096 0.000 2.540 107 F HA 0.577 5.104 4.527 0.000 0.000 0.317 107 F C 0.463 176.208 175.800 -0.092 0.000 1.104 107 F CA -0.830 57.097 58.000 -0.121 0.000 0.913 107 F CB 2.272 41.158 39.000 -0.189 0.000 1.170 107 F HN 0.424 nan 8.300 nan 0.000 0.450 108 T N 0.646 115.252 114.554 0.086 0.000 2.921 108 T HA 0.683 5.033 4.350 0.000 0.000 0.297 108 T C -0.733 173.983 174.700 0.026 0.000 1.013 108 T CA -0.949 61.175 62.100 0.039 0.000 0.990 108 T CB 1.727 70.605 68.868 0.016 0.000 1.023 108 T HN 0.714 nan 8.240 nan 0.000 0.447 109 S N 0.865 116.571 115.700 0.010 0.000 2.656 109 S HA 0.566 5.036 4.470 0.000 0.000 0.273 109 S C -0.763 173.841 174.600 0.007 0.000 1.168 109 S CA -0.737 57.467 58.200 0.005 0.000 0.817 109 S CB 1.698 64.889 63.200 -0.015 0.000 1.146 109 S HN 0.398 nan 8.310 nan 0.000 0.475 110 D N 0.735 121.144 120.400 0.014 0.000 2.327 110 D HA 0.182 4.822 4.640 0.000 0.000 0.205 110 D C 0.080 176.393 176.300 0.021 0.000 0.989 110 D CA 0.399 54.410 54.000 0.018 0.000 0.873 110 D CB -0.072 40.741 40.800 0.023 0.000 0.955 110 D HN 0.492 nan 8.370 nan 0.000 0.515 111 N N 1.180 119.895 118.700 0.024 0.000 2.421 111 N HA 0.008 4.748 4.740 0.000 0.000 0.260 111 N C 0.737 176.246 175.510 -0.002 0.000 1.173 111 N CA 0.085 53.157 53.050 0.037 0.000 0.960 111 N CB 0.748 39.278 38.487 0.071 0.000 1.273 111 N HN -0.251 nan 8.380 nan 0.000 0.497 112 K N 1.278 121.684 120.400 0.010 0.000 2.103 112 K HA 0.038 4.358 4.320 0.000 0.000 0.204 112 K C 1.507 178.091 176.600 -0.027 0.000 1.052 112 K CA 1.220 57.500 56.287 -0.011 0.000 0.945 112 K CB -0.246 32.253 32.500 -0.002 0.000 0.722 112 K HN 0.512 nan 8.250 nan 0.000 0.443 113 T N 1.587 116.148 114.554 0.013 0.000 2.684 113 T HA -0.181 4.170 4.350 0.000 0.000 0.267 113 T C 1.687 176.373 174.700 -0.024 0.000 1.036 113 T CA 1.448 63.571 62.100 0.038 0.000 1.148 113 T CB -0.406 68.579 68.868 0.194 0.000 0.863 113 T HN 0.123 nan 8.240 nan 0.000 0.436 114 L N 1.014 122.088 121.223 -0.248 0.000 1.989 114 L HA -0.027 4.313 4.340 0.000 0.000 0.211 114 L C 2.282 179.022 176.870 -0.217 0.000 1.071 114 L CA 1.574 56.088 54.840 -0.543 0.000 0.749 114 L CB -0.980 40.618 42.059 -0.769 0.000 0.890 114 L HN 0.157 nan 8.230 nan 0.000 0.431 115 L N -0.132 120.996 121.223 -0.158 0.000 2.081 115 L HA -0.262 4.078 4.340 0.000 0.000 0.212 115 L C 2.429 179.239 176.870 -0.099 0.000 1.080 115 L CA 1.973 56.744 54.840 -0.115 0.000 0.754 115 L CB -0.652 41.367 42.059 -0.067 0.000 0.893 115 L HN 0.456 nan 8.230 nan 0.000 0.433 116 E N -1.754 118.388 120.200 -0.097 0.000 2.031 116 E HA -0.259 4.091 4.350 0.000 0.000 0.193 116 E C 2.166 178.698 176.600 -0.112 0.000 0.994 116 E CA 1.801 58.124 56.400 -0.128 0.000 0.800 116 E CB -0.358 29.223 29.700 -0.197 0.000 0.752 116 E HN 0.575 nan 8.360 nan 0.000 0.447 117 Y N 0.270 120.542 120.300 -0.046 0.000 2.224 117 Y HA -0.234 4.316 4.550 0.000 0.000 0.289 117 Y C 2.336 178.276 175.900 0.066 0.000 1.146 117 Y CA 0.654 58.791 58.100 0.061 0.000 1.182 117 Y CB 0.006 38.513 38.460 0.079 0.000 0.983 117 Y HN -0.077 nan 8.280 nan 0.000 0.524 118 V N 0.273 120.227 119.914 0.067 0.000 2.270 118 V HA -0.305 3.816 4.120 0.000 0.000 0.245 118 V C 2.006 177.903 176.094 -0.328 0.000 1.043 118 V CA 1.913 64.065 62.300 -0.248 0.000 1.014 118 V CB -0.585 30.939 31.823 -0.499 0.000 0.645 118 V HN 0.483 nan 8.190 nan 0.000 0.447 119 N N 0.178 118.745 118.700 -0.220 0.000 2.069 119 N HA -0.241 4.499 4.740 0.000 0.000 0.191 119 N C 1.945 177.411 175.510 -0.075 0.000 1.031 119 N CA 1.921 54.892 53.050 -0.132 0.000 0.852 119 N CB -0.288 38.163 38.487 -0.060 0.000 1.018 119 N HN 0.667 nan 8.380 nan 0.000 0.423 120 E N 1.307 121.481 120.200 -0.042 0.000 2.114 120 E HA -0.198 4.152 4.350 0.000 0.000 0.199 120 E C 1.971 178.581 176.600 0.016 0.000 1.008 120 E CA 1.189 57.593 56.400 0.007 0.000 0.810 120 E CB -0.438 29.287 29.700 0.042 0.000 0.739 120 E HN 0.330 nan 8.360 nan 0.000 0.456 121 L N -0.381 120.815 121.223 -0.045 0.000 2.095 121 L HA 0.255 4.595 4.340 0.000 0.000 0.204 121 L C 0.795 177.606 176.870 -0.099 0.000 1.080 121 L CA 1.714 56.503 54.840 -0.085 0.000 0.759 121 L CB -0.170 41.658 42.059 -0.386 0.000 0.914 121 L HN 0.137 nan 8.230 nan 0.000 0.439 122 A N -0.889 121.785 122.820 -0.243 0.000 2.893 122 A HA 0.551 4.872 4.320 0.000 0.000 0.333 122 A C -0.443 177.123 177.584 -0.030 0.000 1.152 122 A CA -0.172 51.646 52.037 -0.365 0.000 0.782 122 A CB 0.025 18.278 19.000 -1.245 0.000 1.108 122 A HN 0.343 nan 8.150 nan 0.000 0.469 123 D N -0.219 120.269 120.400 0.147 0.000 2.557 123 D HA 0.093 4.733 4.640 0.000 0.000 0.317 123 D C 0.361 176.767 176.300 0.176 0.000 1.403 123 D CA 0.353 54.470 54.000 0.195 0.000 0.886 123 D CB 0.729 41.605 40.800 0.126 0.000 1.363 123 D HN 0.429 nan 8.370 nan 0.000 0.458 124 D N -0.956 119.556 120.400 0.188 0.000 2.846 124 D HA -0.021 4.619 4.640 0.000 0.000 0.200 124 D C 0.703 177.093 176.300 0.149 0.000 1.421 124 D CA 0.035 54.120 54.000 0.142 0.000 1.400 124 D CB 0.691 41.549 40.800 0.097 0.000 1.461 124 D HN -0.096 nan 8.370 nan 0.000 0.352 125 D N 0.520 121.019 120.400 0.165 0.000 2.224 125 D HA -0.072 4.568 4.640 0.000 0.000 0.205 125 D C 1.805 178.236 176.300 0.220 0.000 0.965 125 D CA 0.359 54.447 54.000 0.147 0.000 0.852 125 D CB -0.084 40.782 40.800 0.110 0.000 0.947 125 D HN 0.201 nan 8.370 nan 0.000 0.494 126 F N 2.227 122.269 119.950 0.152 0.000 2.146 126 F HA -0.173 4.354 4.527 0.000 0.000 0.298 126 F C 1.603 177.461 175.800 0.097 0.000 1.096 126 F CA 1.264 59.345 58.000 0.136 0.000 1.275 126 F CB 0.048 39.085 39.000 0.061 0.000 1.008 126 F HN -0.218 nan 8.300 nan 0.000 0.480 127 D N 0.663 121.130 120.400 0.111 0.000 2.092 127 D HA -0.207 4.433 4.640 0.000 0.000 0.193 127 D C 1.838 178.100 176.300 -0.064 0.000 0.994 127 D CA 1.788 55.783 54.000 -0.008 0.000 0.828 127 D CB -0.816 40.035 40.800 0.086 0.000 0.963 127 D HN 0.367 nan 8.370 nan 0.000 0.450 128 D N 0.384 120.784 120.400 -0.001 0.000 2.178 128 D HA -0.108 4.532 4.640 0.000 0.000 0.201 128 D C 2.127 178.420 176.300 -0.013 0.000 0.980 128 D CA 0.397 54.397 54.000 -0.000 0.000 0.842 128 D CB -0.043 40.771 40.800 0.023 0.000 0.948 128 D HN 0.215 nan 8.370 nan 0.000 0.472 129 I N 0.650 121.214 120.570 -0.011 0.000 2.286 129 I HA -0.132 4.038 4.170 0.000 0.000 0.245 129 I C 2.414 178.545 176.117 0.024 0.000 1.104 129 I CA 0.380 61.703 61.300 0.038 0.000 1.397 129 I CB -0.986 37.071 38.000 0.095 0.000 1.072 129 I HN 0.015 nan 8.210 nan 0.000 0.417 130 L N 1.512 122.644 121.223 -0.151 0.000 2.042 130 L HA -0.200 4.140 4.340 0.000 0.000 0.210 130 L C 2.221 178.967 176.870 -0.207 0.000 1.076 130 L CA 1.819 56.494 54.840 -0.275 0.000 0.749 130 L CB -1.001 40.756 42.059 -0.504 0.000 0.893 130 L HN 0.242 nan 8.230 nan 0.000 0.432 131 N N -0.198 118.424 118.700 -0.129 0.000 2.036 131 N HA -0.215 4.525 4.740 0.000 0.000 0.195 131 N C 1.635 177.101 175.510 -0.074 0.000 1.037 131 N CA 1.733 54.738 53.050 -0.075 0.000 0.855 131 N CB -0.113 38.353 38.487 -0.034 0.000 1.033 131 N HN 0.467 nan 8.380 nan 0.000 0.423 132 E N 0.038 120.204 120.200 -0.056 0.000 2.268 132 E HA -0.055 4.295 4.350 0.000 0.000 0.195 132 E C 1.676 178.226 176.600 -0.083 0.000 0.995 132 E CA 0.697 57.066 56.400 -0.051 0.000 0.836 132 E CB -0.215 29.480 29.700 -0.009 0.000 0.763 132 E HN 0.423 nan 8.360 nan 0.000 0.491 133 T N 0.683 115.156 114.554 -0.135 0.000 2.851 133 T HA -0.047 4.303 4.350 0.000 0.000 0.262 133 T C 2.209 176.748 174.700 -0.267 0.000 1.043 133 T CA 0.839 62.786 62.100 -0.256 0.000 1.140 133 T CB -0.117 68.397 68.868 -0.590 0.000 0.872 133 T HN -0.037 nan 8.240 nan 0.000 0.446 134 V N 2.308 122.078 119.914 -0.241 0.000 2.237 134 V HA -0.212 3.908 4.120 0.000 0.000 0.245 134 V C 2.559 178.597 176.094 -0.093 0.000 1.046 134 V CA 1.870 64.076 62.300 -0.157 0.000 1.007 134 V CB -0.682 31.081 31.823 -0.099 0.000 0.638 134 V HN 0.471 nan 8.190 nan 0.000 0.445 135 K N 0.418 120.767 120.400 -0.085 0.000 2.077 135 K HA -0.307 4.013 4.320 0.000 0.000 0.213 135 K C 1.923 178.442 176.600 -0.135 0.000 1.051 135 K CA 2.495 58.721 56.287 -0.101 0.000 0.929 135 K CB -0.427 31.993 32.500 -0.133 0.000 0.715 135 K HN 0.586 nan 8.250 nan 0.000 0.451 136 N N 0.419 119.040 118.700 -0.132 0.000 2.216 136 N HA -0.118 4.622 4.740 0.000 0.000 0.183 136 N C 2.013 177.474 175.510 -0.081 0.000 1.017 136 N CA 1.491 54.474 53.050 -0.111 0.000 0.861 136 N CB -0.088 38.347 38.487 -0.087 0.000 0.986 136 N HN 0.473 nan 8.380 nan 0.000 0.428 137 M N -0.271 119.275 119.600 -0.089 0.000 2.394 137 M HA 0.094 4.574 4.480 0.000 0.000 0.264 137 M C 1.567 177.855 176.300 -0.019 0.000 1.073 137 M CA 1.247 56.506 55.300 -0.069 0.000 1.111 137 M CB 0.085 32.636 32.600 -0.081 0.000 1.401 137 M HN -0.163 nan 8.290 nan 0.000 0.448 138 S N 1.506 117.210 115.700 0.006 0.000 2.395 138 S HA -0.015 4.455 4.470 0.000 0.000 0.225 138 S C 1.453 176.133 174.600 0.134 0.000 1.027 138 S CA 1.665 59.915 58.200 0.083 0.000 0.965 138 S CB -0.514 62.746 63.200 0.101 0.000 0.812 138 S HN 0.658 nan 8.310 nan 0.000 0.482 139 N N 0.802 119.559 118.700 0.095 0.000 2.207 139 N HA 0.021 4.761 4.740 0.000 0.000 0.182 139 N C 1.697 177.234 175.510 0.045 0.000 1.020 139 N CA 0.831 53.967 53.050 0.143 0.000 0.858 139 N CB 0.068 38.591 38.487 0.061 0.000 0.991 139 N HN 0.298 nan 8.380 nan 0.000 0.427 140 K N -1.007 119.393 120.400 -0.001 0.000 2.242 140 K HA 0.216 4.536 4.320 0.000 0.000 0.200 140 K C 1.057 177.631 176.600 -0.043 0.000 1.050 140 K CA 0.733 57.005 56.287 -0.025 0.000 0.981 140 K CB 0.702 33.185 32.500 -0.029 0.000 0.795 140 K HN 0.242 nan 8.250 nan 0.000 0.477 141 G N 1.558 110.334 108.800 -0.039 0.000 2.238 141 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 141 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 141 G C 0.018 174.879 174.900 -0.065 0.000 0.996 141 G CA -0.020 45.055 45.100 -0.041 0.000 0.632 141 G HN 0.285 nan 8.290 nan 0.000 0.503 142 I N -0.098 120.405 120.570 -0.111 0.000 2.752 142 I HA 0.604 4.775 4.170 0.000 0.000 0.290 142 I C -2.140 173.814 176.117 -0.271 0.000 1.507 142 I CA -0.844 60.327 61.300 -0.214 0.000 1.038 142 I CB 2.105 39.920 38.000 -0.308 0.000 1.390 142 I HN 0.034 nan 8.210 nan 0.000 0.435 143 E N 5.464 125.500 120.200 -0.275 0.000 2.241 143 E HA 0.445 4.795 4.350 0.000 0.000 0.263 143 E C -2.110 174.401 176.600 -0.149 0.000 0.882 143 E CA -0.306 55.983 56.400 -0.185 0.000 0.769 143 E CB 1.190 30.838 29.700 -0.086 0.000 1.185 143 E HN 0.410 nan 8.360 nan 0.000 0.415 144 Y N 3.350 123.745 120.300 0.158 0.000 2.323 144 Y HA 0.552 5.102 4.550 0.000 0.000 0.331 144 Y C -0.228 175.904 175.900 0.386 0.000 1.092 144 Y CA -0.897 57.321 58.100 0.196 0.000 1.150 144 Y CB 0.953 39.530 38.460 0.195 0.000 1.200 144 Y HN 0.504 nan 8.280 nan 0.000 0.472 145 W N 3.879 125.422 121.300 0.404 0.000 2.915 145 W HA 0.433 5.093 4.660 0.000 0.000 0.337 145 W C -1.864 174.778 176.519 0.205 0.000 1.102 145 W CA -1.819 55.738 57.345 0.354 0.000 1.224 145 W CB 0.229 29.904 29.460 0.359 0.000 1.416 145 W HN 0.551 nan 8.180 nan 0.000 0.503 146 H N 4.976 124.181 119.070 0.225 0.000 2.459 146 H HA 0.470 5.026 4.556 0.000 0.000 0.332 146 H C -2.480 172.862 175.328 0.024 0.000 1.094 146 H CA -2.182 53.789 56.048 -0.128 0.000 1.224 146 H CB 2.397 31.669 29.762 -0.817 0.000 1.449 146 H HN 0.188 nan 8.280 nan 0.000 0.484 147 P HA 0.234 nan 4.420 nan 0.000 0.294 147 P C -1.302 175.804 177.300 -0.322 0.000 1.294 147 P CA -0.304 62.576 63.100 -0.367 0.000 0.827 147 P CB 0.772 32.324 31.700 -0.246 0.000 0.992 148 F N 0.475 120.214 119.950 -0.352 0.000 2.678 148 F HA 0.540 5.067 4.527 0.000 0.000 0.308 148 F C -1.603 174.175 175.800 -0.036 0.000 1.118 148 F CA -1.617 56.412 58.000 0.048 0.000 0.959 148 F CB 1.008 40.087 39.000 0.131 0.000 1.305 148 F HN 0.182 nan 8.300 nan 0.000 0.443 149 V N 2.350 122.279 119.914 0.025 0.000 2.498 149 V HA 0.524 4.644 4.120 0.000 0.000 0.279 149 V C 0.207 176.194 176.094 -0.178 0.000 1.048 149 V CA 0.885 63.121 62.300 -0.107 0.000 0.967 149 V CB 0.508 32.401 31.823 0.117 0.000 0.988 149 V HN 1.169 nan 8.190 nan 0.000 0.473 150 D N 3.717 123.948 120.400 -0.281 0.000 2.354 150 D HA 0.394 5.034 4.640 0.000 0.000 0.238 150 D C 1.225 177.516 176.300 -0.014 0.000 1.250 150 D CA 0.436 54.325 54.000 -0.185 0.000 0.911 150 D CB 0.342 41.037 40.800 -0.176 0.000 1.163 150 D HN 1.140 nan 8.370 nan 0.000 0.456 151 E N -1.333 118.883 120.200 0.028 0.000 2.153 151 E HA 0.105 4.455 4.350 0.000 0.000 0.194 151 E C 2.165 178.785 176.600 0.034 0.000 0.988 151 E CA 1.906 58.334 56.400 0.047 0.000 0.811 151 E CB -1.199 28.534 29.700 0.055 0.000 0.746 151 E HN 0.922 nan 8.360 nan 0.000 0.466 152 E N -0.708 119.506 120.200 0.023 0.000 2.482 152 E HA 0.337 4.687 4.350 0.000 0.000 0.196 152 E C 1.945 178.573 176.600 0.046 0.000 1.047 152 E CA 1.162 57.579 56.400 0.030 0.000 0.869 152 E CB -0.774 28.940 29.700 0.024 0.000 0.836 152 E HN 1.529 nan 8.360 nan 0.000 0.520 153 G N -0.369 108.462 108.800 0.052 0.000 2.175 153 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 153 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 153 G C 0.308 175.311 174.900 0.173 0.000 0.982 153 G CA 0.305 45.463 45.100 0.097 0.000 0.641 153 G HN 0.408 nan 8.290 nan 0.000 0.527 154 E N -0.665 119.596 120.200 0.102 0.000 2.314 154 E HA 0.578 4.928 4.350 0.000 0.000 0.262 154 E C -0.265 176.287 176.600 -0.079 0.000 1.093 154 E CA -0.965 55.505 56.400 0.116 0.000 0.908 154 E CB 0.835 30.581 29.700 0.077 0.000 1.091 154 E HN 0.150 nan 8.360 nan 0.000 0.425 155 F N 1.679 121.379 119.950 -0.417 0.000 2.427 155 F HA 0.181 4.709 4.527 0.000 0.000 0.352 155 F C 0.074 175.706 175.800 -0.280 0.000 1.100 155 F CA 0.227 57.870 58.000 -0.596 0.000 1.191 155 F CB 0.592 39.079 39.000 -0.856 0.000 1.128 155 F HN 0.108 nan 8.300 nan 0.000 0.533 156 D N 4.231 124.007 120.400 -1.039 0.000 2.661 156 D HA 0.326 4.966 4.640 0.000 0.000 0.228 156 D C -1.724 174.124 176.300 -0.753 0.000 1.183 156 D CA -0.203 53.303 54.000 -0.822 0.000 0.844 156 D CB 1.814 42.064 40.800 -0.916 0.000 1.555 156 D HN 0.439 nan 8.370 nan 0.000 0.453 157 Y N -0.634 119.443 120.300 -0.371 0.000 2.421 157 Y HA 0.740 5.290 4.550 0.000 0.000 0.339 157 Y C -1.529 174.361 175.900 -0.017 0.000 0.996 157 Y CA -1.019 56.969 58.100 -0.187 0.000 1.046 157 Y CB 1.279 39.556 38.460 -0.307 0.000 1.226 157 Y HN 0.031 nan 8.280 nan 0.000 0.445 158 V N 5.276 125.300 119.914 0.183 0.000 2.760 158 V HA 0.330 4.450 4.120 0.000 0.000 0.309 158 V C -0.099 176.190 176.094 0.326 0.000 1.077 158 V CA -1.083 61.323 62.300 0.177 0.000 0.910 158 V CB 2.340 34.290 31.823 0.212 0.000 1.008 158 V HN 0.956 nan 8.190 nan 0.000 0.424 159 I N 3.416 124.183 120.570 0.329 0.000 2.710 159 I HA 0.106 4.276 4.170 0.000 0.000 0.286 159 I C -0.909 175.502 176.117 0.490 0.000 1.181 159 I CA 0.546 62.129 61.300 0.473 0.000 1.430 159 I CB 0.281 38.486 38.000 0.342 0.000 1.367 159 I HN 0.584 nan 8.210 nan 0.000 0.577 160 F N 8.977 129.100 119.950 0.288 0.000 2.564 160 F HA 0.432 4.959 4.527 0.000 0.000 0.361 160 F C -2.082 173.837 175.800 0.200 0.000 1.161 160 F CA -2.647 55.473 58.000 0.201 0.000 1.198 160 F CB 0.455 39.583 39.000 0.212 0.000 1.424 160 F HN 0.289 nan 8.300 nan 0.000 0.517 161 P HA -0.120 nan 4.420 nan 0.000 0.255 161 P C 0.379 177.768 177.300 0.147 0.000 1.151 161 P CA 0.648 63.798 63.100 0.083 0.000 0.767 161 P CB 0.658 32.350 31.700 -0.014 0.000 0.736 162 A N 4.833 127.762 122.820 0.181 0.000 2.067 162 A HA -0.182 4.138 4.320 0.000 0.000 0.219 162 A C 1.594 179.309 177.584 0.218 0.000 1.158 162 A CA 1.366 53.563 52.037 0.267 0.000 0.661 162 A CB -0.637 18.379 19.000 0.026 0.000 0.801 162 A HN 0.562 nan 8.150 nan 0.000 0.452 163 E N 0.427 120.711 120.200 0.141 0.000 2.482 163 E HA -0.053 4.297 4.350 0.000 0.000 0.196 163 E C 1.221 177.909 176.600 0.147 0.000 1.047 163 E CA 1.134 57.636 56.400 0.170 0.000 0.869 163 E CB -0.245 29.520 29.700 0.108 0.000 0.836 163 E HN 0.744 nan 8.360 nan 0.000 0.520 164 E N -0.211 120.018 120.200 0.049 0.000 2.452 164 E HA 0.104 4.454 4.350 0.000 0.000 0.197 164 E C 0.073 176.607 176.600 -0.111 0.000 1.022 164 E CA -0.028 56.339 56.400 -0.056 0.000 0.890 164 E CB 0.272 29.910 29.700 -0.104 0.000 0.918 164 E HN 0.182 nan 8.360 nan 0.000 0.496 165 M N 0.738 120.331 119.600 -0.012 0.000 2.288 165 M HA 0.397 4.877 4.480 0.000 0.000 0.334 165 M C -0.172 176.066 176.300 -0.104 0.000 1.150 165 M CA -0.335 54.959 55.300 -0.010 0.000 1.118 165 M CB 0.872 33.538 32.600 0.110 0.000 1.501 165 M HN -0.115 nan 8.290 nan 0.000 0.462 166 I N 1.248 121.755 120.570 -0.105 0.000 2.512 166 I HA 0.464 4.634 4.170 0.000 0.000 0.287 166 I C -1.078 175.011 176.117 -0.047 0.000 1.069 166 I CA -0.623 60.637 61.300 -0.066 0.000 1.056 166 I CB 2.271 40.209 38.000 -0.104 0.000 1.229 166 I HN 0.225 nan 8.210 nan 0.000 0.429 167 V N 6.989 126.899 119.914 -0.007 0.000 2.525 167 V HA 0.570 4.690 4.120 0.000 0.000 0.299 167 V C -0.614 175.488 176.094 0.014 0.000 1.034 167 V CA -0.595 61.688 62.300 -0.027 0.000 0.863 167 V CB 2.458 34.237 31.823 -0.074 0.000 0.999 167 V HN 0.419 nan 8.190 nan 0.000 0.423 168 V N 4.877 124.795 119.914 0.007 0.000 2.760 168 V HA 0.912 5.032 4.120 0.000 0.000 0.309 168 V C -0.298 175.804 176.094 0.013 0.000 1.077 168 V CA -0.284 62.026 62.300 0.017 0.000 0.910 168 V CB 1.737 33.572 31.823 0.020 0.000 1.008 168 V HN 0.968 nan 8.190 nan 0.000 0.424 240 G N 0.351 109.274 108.800 0.205 0.000 2.490 240 G HA2 -0.066 3.894 3.960 0.000 0.000 0.214 240 G HA3 -0.066 3.894 3.960 0.000 0.000 0.214 240 G C 0.323 175.320 174.900 0.162 0.000 1.151 240 G CA 0.860 46.056 45.100 0.159 0.000 0.684 240 G HN 0.472 nan 8.290 nan 0.000 0.518 241 R N 0.163 120.778 120.500 0.191 0.000 2.700 241 R HA 1.019 5.359 4.340 0.000 0.000 0.253 241 R C 0.884 177.316 176.300 0.220 0.000 1.091 241 R CA 0.597 56.800 56.100 0.172 0.000 1.104 241 R CB -0.212 30.187 30.300 0.164 0.000 1.202 241 R HN 1.986 nan 8.270 nan 0.000 0.532 242 V N 1.150 121.174 119.914 0.184 0.000 2.763 242 V HA 0.362 4.482 4.120 0.000 0.000 0.306 242 V C -1.318 174.936 176.094 0.266 0.000 1.059 242 V CA -0.901 61.507 62.300 0.180 0.000 1.138 242 V CB 0.447 32.327 31.823 0.095 0.000 0.940 242 V HN 0.851 nan 8.190 nan 0.000 0.489 243 P HA 0.295 nan 4.420 nan 0.000 0.249 243 P C -0.439 176.928 177.300 0.111 0.000 1.544 243 P CA 0.269 63.549 63.100 0.300 0.000 0.932 243 P CB -0.467 31.474 31.700 0.402 0.000 1.524 244 I N -3.518 117.054 120.570 0.004 0.000 2.785 244 I HA 0.576 4.746 4.170 0.000 0.000 0.302 244 I C -0.811 175.218 176.117 -0.147 0.000 1.069 244 I CA -1.912 59.343 61.300 -0.076 0.000 1.045 244 I CB 2.363 40.313 38.000 -0.083 0.000 1.236 244 I HN -0.375 nan 8.210 nan 0.000 0.429 245 I N 5.132 125.661 120.570 -0.068 0.000 2.359 245 I HA 0.418 4.588 4.170 0.000 0.000 0.284 245 I C -2.359 173.678 176.117 -0.134 0.000 1.018 245 I CA -1.901 59.298 61.300 -0.168 0.000 1.173 245 I CB 1.594 39.502 38.000 -0.153 0.000 1.326 245 I HN 0.382 nan 8.210 nan 0.000 0.462 246 P HA 0.210 nan 4.420 nan 0.000 0.280 246 P C -0.988 176.021 177.300 -0.485 0.000 1.244 246 P CA -0.107 62.956 63.100 -0.062 0.000 0.784 246 P CB 0.503 32.263 31.700 0.100 0.000 0.913 247 F N 2.414 122.218 119.950 -0.243 0.000 2.311 247 F HA 0.338 4.865 4.527 0.000 0.000 0.371 247 F C 1.158 176.826 175.800 -0.219 0.000 1.083 247 F CA -0.676 57.169 58.000 -0.257 0.000 1.113 247 F CB 1.349 40.122 39.000 -0.378 0.000 1.349 247 F HN -0.025 nan 8.300 nan 0.000 0.470 248 K N 1.703 122.089 120.400 -0.023 0.000 2.298 248 K HA 0.073 4.393 4.320 0.000 0.000 0.280 248 K C 0.794 177.391 176.600 -0.004 0.000 1.032 248 K CA -0.272 55.993 56.287 -0.036 0.000 0.958 248 K CB 0.988 33.471 32.500 -0.028 0.000 0.978 248 K HN 0.444 nan 8.250 nan 0.000 0.472 249 N N 2.192 120.886 118.700 -0.010 0.000 2.109 249 N HA -0.092 4.648 4.740 0.000 0.000 0.188 249 N C -0.099 175.431 175.510 0.033 0.000 1.034 249 N CA 1.429 54.489 53.050 0.016 0.000 0.846 249 N CB 0.325 38.828 38.487 0.027 0.000 1.010 249 N HN 0.546 nan 8.380 nan 0.000 0.425 250 N N -0.928 117.795 118.700 0.038 0.000 3.283 250 N HA 0.066 4.806 4.740 0.000 0.000 0.338 250 N C 0.405 175.931 175.510 0.027 0.000 1.517 250 N CA -0.429 52.648 53.050 0.045 0.000 0.733 250 N CB 0.234 38.783 38.487 0.103 0.000 1.797 250 N HN -0.082 nan 8.380 nan 0.000 0.637 251 E N 0.708 120.924 120.200 0.028 0.000 2.112 251 E HA -0.063 4.288 4.350 0.000 0.000 0.190 251 E C 0.448 177.064 176.600 0.027 0.000 0.979 251 E CA 1.439 57.851 56.400 0.020 0.000 0.814 251 E CB 0.052 29.760 29.700 0.014 0.000 0.762 251 E HN 0.503 nan 8.360 nan 0.000 0.460 252 E N -0.279 119.948 120.200 0.044 0.000 2.489 252 E HA 0.119 4.469 4.350 0.000 0.000 0.193 252 E C 0.295 176.908 176.600 0.020 0.000 1.057 252 E CA 0.281 56.704 56.400 0.039 0.000 0.866 252 E CB -0.148 29.589 29.700 0.062 0.000 0.916 252 E HN 0.202 nan 8.360 nan 0.000 0.500 253 M N -0.569 119.043 119.600 0.021 0.000 2.612 253 M HA -0.217 4.263 4.480 0.000 0.000 0.194 253 M C -0.293 175.992 176.300 -0.026 0.000 0.530 253 M CA 0.240 55.537 55.300 -0.005 0.000 0.548 253 M CB -2.038 30.556 32.600 -0.011 0.000 2.013 253 M HN 0.027 nan 8.290 nan 0.000 0.711 254 V N -2.394 117.503 119.914 -0.027 0.000 2.785 254 V HA 0.646 4.766 4.120 0.000 0.000 0.300 254 V C 0.964 177.000 176.094 -0.096 0.000 1.062 254 V CA -0.462 61.773 62.300 -0.108 0.000 1.029 254 V CB 1.741 33.431 31.823 -0.223 0.000 1.024 254 V HN 0.351 nan 8.190 nan 0.000 0.477 255 S N 0.774 116.379 115.700 -0.158 0.000 2.589 255 S HA 0.058 4.528 4.470 0.000 0.000 0.265 255 S C 0.835 175.357 174.600 -0.131 0.000 1.342 255 S CA 0.480 58.615 58.200 -0.108 0.000 1.005 255 S CB 0.497 63.606 63.200 -0.152 0.000 0.909 255 S HN 0.916 nan 8.310 nan 0.000 0.555 256 D N 1.259 121.701 120.400 0.070 0.000 2.144 256 D HA -0.083 4.557 4.640 0.000 0.000 0.199 256 D C 1.736 177.893 176.300 -0.237 0.000 0.984 256 D CA 0.975 55.103 54.000 0.214 0.000 0.834 256 D CB -0.215 40.839 40.800 0.424 0.000 0.955 256 D HN 0.435 nan 8.370 nan 0.000 0.465 257 L N 1.010 121.949 121.223 -0.473 0.000 2.270 257 L HA -0.249 4.091 4.340 0.000 0.000 0.217 257 L C 1.815 178.091 176.870 -0.990 0.000 1.107 257 L CA 1.571 55.787 54.840 -1.040 0.000 0.772 257 L CB -0.304 41.181 42.059 -0.956 0.000 0.902 257 L HN -0.146 nan 8.230 nan 0.000 0.439 258 K N -0.339 119.543 120.400 -0.864 0.000 2.209 258 K HA -0.162 4.158 4.320 0.000 0.000 0.204 258 K C 1.402 177.501 176.600 -0.835 0.000 1.048 258 K CA 1.904 57.651 56.287 -0.900 0.000 0.940 258 K CB -0.458 31.397 32.500 -1.074 0.000 0.729 258 K HN 0.488 nan 8.250 nan 0.000 0.451 259 F N -0.867 118.878 119.950 -0.342 0.000 2.727 259 F HA 0.159 4.686 4.527 0.000 0.000 0.302 259 F C 0.434 176.203 175.800 -0.053 0.000 1.097 259 F CA -0.358 57.550 58.000 -0.153 0.000 1.330 259 F CB 0.156 39.129 39.000 -0.045 0.000 1.084 259 F HN 0.085 nan 8.300 nan 0.000 0.578 260 Y N -2.557 117.757 120.300 0.024 0.000 2.825 260 Y HA 0.401 4.952 4.550 0.000 0.000 0.259 260 Y C 1.342 177.218 175.900 -0.039 0.000 1.113 260 Y CA -1.278 56.820 58.100 -0.004 0.000 1.241 260 Y CB -1.116 37.345 38.460 0.002 0.000 1.331 260 Y HN -0.140 nan 8.280 nan 0.000 0.570 261 K N 1.372 121.643 120.400 -0.216 0.000 2.097 261 K HA -0.181 4.139 4.320 0.000 0.000 0.206 261 K C 0.776 177.357 176.600 -0.032 0.000 1.049 261 K CA 2.087 58.248 56.287 -0.211 0.000 0.933 261 K CB -0.105 32.143 32.500 -0.420 0.000 0.717 261 K HN 0.330 nan 8.250 nan 0.000 0.442 262 D N 0.979 121.366 120.400 -0.023 0.000 2.123 262 D HA -0.175 4.465 4.640 0.000 0.000 0.196 262 D C 1.980 178.324 176.300 0.073 0.000 0.992 262 D CA 0.989 55.003 54.000 0.023 0.000 0.833 262 D CB -0.063 40.744 40.800 0.011 0.000 0.954 262 D HN 0.239 nan 8.370 nan 0.000 0.455 263 L N 0.390 121.668 121.223 0.091 0.000 1.973 263 L HA -0.122 4.218 4.340 0.000 0.000 0.208 263 L C 2.655 179.614 176.870 0.148 0.000 1.073 263 L CA 0.724 55.622 54.840 0.098 0.000 0.746 263 L CB -0.524 41.569 42.059 0.056 0.000 0.891 263 L HN -0.010 nan 8.230 nan 0.000 0.433 264 I N 0.191 120.873 120.570 0.187 0.000 2.143 264 I HA -0.412 3.758 4.170 0.000 0.000 0.245 264 I C 2.261 178.573 176.117 0.324 0.000 1.068 264 I CA 1.551 63.022 61.300 0.285 0.000 1.326 264 I CB -0.601 37.657 38.000 0.429 0.000 1.028 264 I HN 0.382 nan 8.210 nan 0.000 0.412 265 D N 0.780 121.345 120.400 0.274 0.000 2.092 265 D HA -0.169 4.471 4.640 0.000 0.000 0.193 265 D C 1.910 178.325 176.300 0.191 0.000 0.994 265 D CA 1.395 55.536 54.000 0.235 0.000 0.828 265 D CB -0.536 40.368 40.800 0.174 0.000 0.963 265 D HN 0.327 nan 8.370 nan 0.000 0.450 266 N N 0.056 118.850 118.700 0.158 0.000 2.061 266 N HA -0.195 4.545 4.740 0.000 0.000 0.193 266 N C 1.762 177.355 175.510 0.137 0.000 1.030 266 N CA 0.729 53.851 53.050 0.120 0.000 0.856 266 N CB -0.787 37.755 38.487 0.092 0.000 1.023 266 N HN 0.326 nan 8.380 nan 0.000 0.424 267 Y N 1.560 121.890 120.300 0.050 0.000 2.128 267 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 267 Y C 1.762 177.688 175.900 0.043 0.000 1.154 267 Y CA 1.760 59.868 58.100 0.014 0.000 1.149 267 Y CB -0.164 38.293 38.460 -0.005 0.000 0.976 267 Y HN 0.053 nan 8.280 nan 0.000 0.505 268 D N -0.872 119.753 120.400 0.376 0.000 2.097 268 D HA -0.175 4.465 4.640 0.000 0.000 0.195 268 D C 2.374 178.799 176.300 0.208 0.000 0.989 268 D CA 1.723 55.947 54.000 0.373 0.000 0.827 268 D CB -0.459 40.528 40.800 0.311 0.000 0.966 268 D HN 0.260 nan 8.370 nan 0.000 0.456 269 S N 0.161 115.949 115.700 0.147 0.000 2.353 269 S HA -0.119 4.351 4.470 0.000 0.000 0.222 269 S C 2.192 176.830 174.600 0.064 0.000 1.035 269 S CA 0.634 58.890 58.200 0.094 0.000 1.025 269 S CB -0.267 62.980 63.200 0.078 0.000 0.902 269 S HN 0.257 nan 8.310 nan 0.000 0.440 270 I N 1.495 122.083 120.570 0.031 0.000 2.179 270 I HA -0.202 3.968 4.170 0.000 0.000 0.242 270 I C 2.457 178.577 176.117 0.006 0.000 1.088 270 I CA 1.338 62.632 61.300 -0.010 0.000 1.357 270 I CB -0.840 37.111 38.000 -0.081 0.000 1.051 270 I HN 0.332 nan 8.210 nan 0.000 0.409 271 T N -0.487 114.078 114.554 0.018 0.000 2.788 271 T HA -0.126 4.224 4.350 0.000 0.000 0.268 271 T C 2.024 176.787 174.700 0.105 0.000 1.044 271 T CA 1.583 63.732 62.100 0.082 0.000 1.139 271 T CB -0.189 68.824 68.868 0.241 0.000 0.867 271 T HN 0.244 nan 8.240 nan 0.000 0.454 272 S N 1.142 116.904 115.700 0.104 0.000 2.414 272 S HA 0.008 4.478 4.470 0.000 0.000 0.227 272 S C 2.473 177.116 174.600 0.071 0.000 1.022 272 S CA 0.512 58.760 58.200 0.080 0.000 0.958 272 S CB -0.237 63.006 63.200 0.072 0.000 0.797 272 S HN 0.421 nan 8.310 nan 0.000 0.493 273 S N 1.443 117.181 115.700 0.064 0.000 2.356 273 S HA -0.092 4.378 4.470 0.000 0.000 0.223 273 S C 2.113 176.752 174.600 0.066 0.000 1.032 273 S CA 1.482 59.714 58.200 0.054 0.000 1.005 273 S CB -0.612 62.612 63.200 0.039 0.000 0.867 273 S HN 0.553 nan 8.310 nan 0.000 0.449 274 T N 2.435 117.036 114.554 0.079 0.000 2.788 274 T HA -0.001 4.349 4.350 0.000 0.000 0.268 274 T C 1.828 176.671 174.700 0.238 0.000 1.044 274 T CA 0.940 63.113 62.100 0.122 0.000 1.139 274 T CB -0.218 68.729 68.868 0.131 0.000 0.867 274 T HN 0.187 nan 8.240 nan 0.000 0.454 275 M N 1.363 121.076 119.600 0.189 0.000 2.117 275 M HA -0.084 4.396 4.480 0.000 0.000 0.262 275 M C 1.801 178.204 176.300 0.172 0.000 1.065 275 M CA 1.428 56.838 55.300 0.183 0.000 1.114 275 M CB -1.083 31.565 32.600 0.080 0.000 1.361 275 M HN 0.142 nan 8.290 nan 0.000 0.408 276 D N -0.048 120.419 120.400 0.113 0.000 2.123 276 D HA -0.101 4.539 4.640 0.000 0.000 0.196 276 D C 2.103 178.460 176.300 0.094 0.000 0.992 276 D CA 1.289 55.340 54.000 0.086 0.000 0.833 276 D CB -0.184 40.651 40.800 0.058 0.000 0.954 276 D HN 0.215 nan 8.370 nan 0.000 0.455 277 S N -0.187 115.561 115.700 0.080 0.000 2.359 277 S HA -0.154 4.316 4.470 0.000 0.000 0.224 277 S C 1.851 176.470 174.600 0.030 0.000 1.035 277 S CA 0.724 58.937 58.200 0.022 0.000 1.018 277 S CB -0.490 62.673 63.200 -0.062 0.000 0.876 277 S HN 0.246 nan 8.310 nan 0.000 0.448 278 F N 1.221 121.184 119.950 0.021 0.000 2.202 278 F HA -0.111 4.416 4.527 0.000 0.000 0.301 278 F C 2.844 178.686 175.800 0.069 0.000 1.082 278 F CA 1.146 59.155 58.000 0.015 0.000 1.313 278 F CB -0.242 38.747 39.000 -0.019 0.000 1.024 278 F HN 0.173 nan 8.300 nan 0.000 0.495 279 S N -0.584 115.257 115.700 0.236 0.000 2.395 279 S HA -0.135 4.335 4.470 0.000 0.000 0.225 279 S C 1.707 176.380 174.600 0.121 0.000 1.027 279 S CA 1.174 59.466 58.200 0.152 0.000 0.965 279 S CB -0.230 63.030 63.200 0.100 0.000 0.812 279 S HN 0.256 nan 8.310 nan 0.000 0.482 280 D N 0.458 120.923 120.400 0.108 0.000 2.183 280 D HA -0.021 4.619 4.640 0.000 0.000 0.203 280 D C 1.482 177.827 176.300 0.074 0.000 0.969 280 D CA 0.535 54.575 54.000 0.066 0.000 0.842 280 D CB -0.458 40.368 40.800 0.044 0.000 0.957 280 D HN 0.437 nan 8.370 nan 0.000 0.484 281 F N 1.977 121.905 119.950 -0.037 0.000 2.184 281 F HA -0.253 4.274 4.527 0.000 0.000 0.301 281 F C 2.149 177.926 175.800 -0.037 0.000 1.076 281 F CA 1.328 59.293 58.000 -0.057 0.000 1.295 281 F CB 0.113 39.062 39.000 -0.085 0.000 1.026 281 F HN -0.133 nan 8.300 nan 0.000 0.494 282 Q N -0.181 119.666 119.800 0.080 0.000 2.119 282 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 282 Q C 0.700 176.645 176.000 -0.092 0.000 0.972 282 Q CA 0.945 56.751 55.803 0.005 0.000 0.847 282 Q CB -0.509 28.270 28.738 0.069 0.000 0.903 282 Q HN 0.437 nan 8.270 nan 0.000 0.433 283 Q N 1.096 120.846 119.800 -0.083 0.000 2.423 283 Q HA 0.251 4.591 4.340 0.000 0.000 0.235 283 Q C -0.393 175.508 176.000 -0.165 0.000 1.100 283 Q CA -0.175 55.573 55.803 -0.092 0.000 0.908 283 Q CB 0.207 28.916 28.738 -0.049 0.000 1.312 283 Q HN 0.284 nan 8.270 nan 0.000 0.497 284 I N 1.631 122.068 120.570 -0.221 0.000 2.634 284 I HA 0.055 4.225 4.170 0.000 0.000 0.284 284 I C 0.246 176.131 176.117 -0.387 0.000 1.124 284 I CA -0.186 60.890 61.300 -0.373 0.000 1.417 284 I CB 0.768 38.475 38.000 -0.488 0.000 1.396 284 I HN 0.078 nan 8.210 nan 0.000 0.571 285 V N 7.040 126.713 119.914 -0.402 0.000 2.384 285 V HA 0.296 4.416 4.120 0.000 0.000 0.287 285 V C -0.761 175.131 176.094 -0.336 0.000 1.020 285 V CA -0.547 61.590 62.300 -0.272 0.000 0.850 285 V CB 1.162 32.900 31.823 -0.141 0.000 0.987 285 V HN 0.374 nan 8.190 nan 0.000 0.436 286 Y N 3.509 123.793 120.300 -0.025 0.000 2.326 286 Y HA 0.486 5.036 4.550 0.000 0.000 0.337 286 Y C 0.275 176.129 175.900 -0.076 0.000 1.023 286 Y CA -0.682 57.403 58.100 -0.024 0.000 1.143 286 Y CB 1.608 40.096 38.460 0.047 0.000 1.183 286 Y HN 0.329 nan 8.280 nan 0.000 0.485 287 V N 6.097 126.056 119.914 0.074 0.000 2.348 287 V HA 0.217 4.337 4.120 0.000 0.000 0.270 287 V C -0.162 175.936 176.094 0.006 0.000 1.037 287 V CA -0.655 61.652 62.300 0.011 0.000 0.872 287 V CB 0.690 32.514 31.823 0.001 0.000 1.002 287 V HN 0.601 nan 8.190 nan 0.000 0.464 288 L N 5.891 127.075 121.223 -0.065 0.000 2.272 288 L HA 0.496 4.836 4.340 0.000 0.000 0.284 288 L C 0.581 177.440 176.870 -0.019 0.000 1.045 288 L CA -0.260 54.528 54.840 -0.087 0.000 0.842 288 L CB 0.746 42.617 42.059 -0.313 0.000 1.224 288 L HN 0.700 nan 8.230 nan 0.000 0.430 289 K N 1.401 121.818 120.400 0.028 0.000 2.227 289 K HA 0.515 4.835 4.320 0.000 0.000 0.280 289 K C 0.754 177.395 176.600 0.068 0.000 1.041 289 K CA 0.233 56.544 56.287 0.039 0.000 0.905 289 K CB 0.477 32.996 32.500 0.032 0.000 1.068 289 K HN 0.776 nan 8.250 nan 0.000 0.470 290 N N 0.935 119.673 118.700 0.064 0.000 2.669 290 N HA -0.176 4.564 4.740 0.000 0.000 0.266 290 N C -0.132 175.443 175.510 0.109 0.000 1.024 290 N CA 1.180 54.270 53.050 0.067 0.000 0.766 290 N CB -2.190 36.321 38.487 0.039 0.000 0.898 290 N HN 1.271 nan 8.380 nan 0.000 0.548 291 Y N 0.276 120.567 120.300 -0.015 0.000 2.526 291 Y HA 0.354 4.904 4.550 0.000 0.000 0.330 291 Y C 1.308 177.208 175.900 -0.000 0.000 1.156 291 Y CA 0.360 58.453 58.100 -0.012 0.000 1.419 291 Y CB 0.838 39.272 38.460 -0.043 0.000 1.250 291 Y HN 0.556 nan 8.280 nan 0.000 0.540 292 D N 3.172 123.326 120.400 -0.411 0.000 2.097 292 D HA -0.012 4.629 4.640 0.000 0.000 0.197 292 D C 0.770 176.723 176.300 -0.578 0.000 0.984 292 D CA 1.411 55.175 54.000 -0.394 0.000 0.826 292 D CB -0.237 40.428 40.800 -0.226 0.000 0.973 292 D HN 0.761 nan 8.370 nan 0.000 0.460 293 G N -1.403 106.724 108.800 -1.122 0.000 2.432 293 G HA2 0.394 4.354 3.960 0.000 0.000 0.257 293 G HA3 0.394 4.354 3.960 0.000 0.000 0.257 293 G C 0.706 175.377 174.900 -0.383 0.000 1.238 293 G CA 0.350 45.055 45.100 -0.658 0.000 0.838 293 G HN 0.342 nan 8.290 nan 0.000 0.547 294 E N 0.769 120.884 120.200 -0.142 0.000 2.122 294 E HA 0.043 4.394 4.350 0.000 0.000 0.190 294 E C 1.487 178.112 176.600 0.042 0.000 0.977 294 E CA 0.835 57.214 56.400 -0.035 0.000 0.820 294 E CB -1.090 28.592 29.700 -0.029 0.000 0.770 294 E HN 1.044 nan 8.360 nan 0.000 0.462 295 N N 1.935 120.669 118.700 0.055 0.000 2.520 295 N HA 0.329 5.069 4.740 0.000 0.000 0.273 295 N C -1.464 174.154 175.510 0.180 0.000 1.155 295 N CA -0.667 52.440 53.050 0.096 0.000 0.967 295 N CB 0.418 38.950 38.487 0.074 0.000 1.092 295 N HN 0.153 nan 8.380 nan 0.000 0.457 296 P HA 0.082 nan 4.420 nan 0.000 0.226 296 P C 1.804 179.202 177.300 0.163 0.000 1.161 296 P CA 1.253 64.441 63.100 0.146 0.000 0.804 296 P CB 0.167 31.915 31.700 0.080 0.000 0.829 297 K N 0.697 121.175 120.400 0.130 0.000 2.026 297 K HA -0.180 4.140 4.320 0.000 0.000 0.208 297 K C 2.303 178.991 176.600 0.146 0.000 1.048 297 K CA 2.356 58.714 56.287 0.118 0.000 0.929 297 K CB -2.067 30.481 32.500 0.081 0.000 0.713 297 K HN 0.303 nan 8.250 nan 0.000 0.439 298 E N 0.189 120.484 120.200 0.158 0.000 2.114 298 E HA -0.211 4.139 4.350 0.000 0.000 0.199 298 E C 1.870 178.594 176.600 0.206 0.000 1.008 298 E CA 1.778 58.276 56.400 0.164 0.000 0.810 298 E CB -0.934 28.860 29.700 0.157 0.000 0.739 298 E HN 0.750 nan 8.360 nan 0.000 0.456 299 F N 1.997 122.024 119.950 0.128 0.000 2.051 299 F HA -0.153 4.374 4.527 0.000 0.000 0.296 299 F C 2.717 178.514 175.800 -0.006 0.000 1.122 299 F CA 2.935 60.967 58.000 0.054 0.000 1.201 299 F CB -0.499 38.443 39.000 -0.097 0.000 0.978 299 F HN 0.229 nan 8.300 nan 0.000 0.472 300 T N 0.282 114.857 114.554 0.035 0.000 2.833 300 T HA -0.087 4.263 4.350 0.000 0.000 0.269 300 T C 2.128 176.771 174.700 -0.095 0.000 1.054 300 T CA 1.128 63.177 62.100 -0.084 0.000 1.135 300 T CB -0.971 67.963 68.868 0.110 0.000 0.869 300 T HN 0.371 nan 8.240 nan 0.000 0.466 301 A N 1.923 124.761 122.820 0.029 0.000 1.874 301 A HA 0.008 4.328 4.320 0.000 0.000 0.214 301 A C 2.221 179.885 177.584 0.133 0.000 1.189 301 A CA 1.386 53.516 52.037 0.155 0.000 0.615 301 A CB -0.944 18.149 19.000 0.156 0.000 0.830 301 A HN 0.547 nan 8.150 nan 0.000 0.443 302 N N -0.790 117.938 118.700 0.046 0.000 2.223 302 N HA -0.136 4.604 4.740 0.000 0.000 0.185 302 N C 1.651 177.140 175.510 -0.036 0.000 1.016 302 N CA 1.163 54.253 53.050 0.067 0.000 0.863 302 N CB -0.101 38.407 38.487 0.035 0.000 0.983 302 N HN 0.430 nan 8.380 nan 0.000 0.429 303 L N 0.558 121.616 121.223 -0.275 0.000 2.162 303 L HA 0.078 4.418 4.340 0.000 0.000 0.205 303 L C 2.063 178.775 176.870 -0.265 0.000 1.086 303 L CA 1.341 55.962 54.840 -0.365 0.000 0.778 303 L CB -0.225 41.377 42.059 -0.762 0.000 0.928 303 L HN -0.050 nan 8.230 nan 0.000 0.446 304 R N -2.235 118.104 120.500 -0.267 0.000 2.153 304 R HA -0.047 4.293 4.340 0.000 0.000 0.218 304 R C 1.386 177.364 176.300 -0.536 0.000 1.072 304 R CA 1.361 57.234 56.100 -0.378 0.000 0.990 304 R CB -0.038 30.014 30.300 -0.412 0.000 0.889 304 R HN 0.480 nan 8.270 nan 0.000 0.452 305 Y N -1.876 118.328 120.300 -0.159 0.000 2.483 305 Y HA 0.253 4.803 4.550 0.000 0.000 0.258 305 Y C 0.362 175.952 175.900 -0.518 0.000 1.083 305 Y CA -0.259 57.668 58.100 -0.289 0.000 1.283 305 Y CB 0.692 38.980 38.460 -0.286 0.000 1.178 305 Y HN -0.024 nan 8.280 nan 0.000 0.515 306 H N -1.780 117.315 119.070 0.043 0.000 2.834 306 H HA 0.430 4.986 4.556 0.000 0.000 0.369 306 H C 0.795 176.095 175.328 -0.047 0.000 1.174 306 H CA 0.250 56.300 56.048 0.004 0.000 1.165 306 H CB 1.732 31.500 29.762 0.010 0.000 1.820 306 H HN 0.095 nan 8.280 nan 0.000 0.558 307 S N 1.251 117.002 115.700 0.086 0.000 2.547 307 S HA 0.103 4.573 4.470 0.000 0.000 0.235 307 S C 0.964 175.563 174.600 -0.001 0.000 0.980 307 S CA 0.407 58.617 58.200 0.017 0.000 0.941 307 S CB -0.115 63.099 63.200 0.023 0.000 0.763 307 S HN 0.229 nan 8.310 nan 0.000 0.532 308 V N 1.463 121.387 119.914 0.018 0.000 2.617 308 V HA 0.575 4.695 4.120 0.000 0.000 0.298 308 V C -0.245 175.830 176.094 -0.031 0.000 1.048 308 V CA -0.666 61.635 62.300 0.001 0.000 0.964 308 V CB 1.484 33.312 31.823 0.009 0.000 1.004 308 V HN 0.389 nan 8.190 nan 0.000 0.466 309 I N 2.949 123.521 120.570 0.004 0.000 2.447 309 I HA 0.516 4.686 4.170 0.000 0.000 0.287 309 I C 0.255 176.444 176.117 0.119 0.000 1.023 309 I CA -0.581 60.762 61.300 0.070 0.000 1.083 309 I CB 1.758 39.808 38.000 0.083 0.000 1.245 309 I HN 0.725 nan 8.210 nan 0.000 0.434 310 K N 5.599 126.094 120.400 0.158 0.000 2.258 310 K HA 0.737 5.057 4.320 0.000 0.000 0.284 310 K C -0.926 175.750 176.600 0.128 0.000 1.051 310 K CA -0.334 56.012 56.287 0.098 0.000 0.923 310 K CB 1.436 33.955 32.500 0.032 0.000 1.046 310 K HN 0.406 nan 8.250 nan 0.000 0.474 311 V N 2.412 122.378 119.914 0.086 0.000 2.638 311 V HA 0.597 4.718 4.120 0.000 0.000 0.306 311 V C 0.226 176.337 176.094 0.029 0.000 1.052 311 V CA -0.275 62.078 62.300 0.087 0.000 0.885 311 V CB 1.874 33.769 31.823 0.119 0.000 0.999 311 V HN 1.161 nan 8.190 nan 0.000 0.424 312 S N 3.158 118.861 115.700 0.005 0.000 2.795 312 S HA 0.993 5.463 4.470 0.000 0.000 0.308 312 S C 0.576 175.180 174.600 0.006 0.000 1.098 312 S CA 0.124 58.321 58.200 -0.006 0.000 0.934 312 S CB 1.521 64.702 63.200 -0.032 0.000 1.300 312 S HN 2.191 nan 8.310 nan 0.000 0.566 313 G N 0.859 109.659 108.800 -0.000 0.000 2.527 313 G HA2 -0.216 3.744 3.960 0.000 0.000 0.268 313 G HA3 -0.216 3.744 3.960 0.000 0.000 0.268 313 G C -0.320 174.586 174.900 0.010 0.000 1.175 313 G CA 0.480 45.583 45.100 0.005 0.000 0.962 313 G HN 0.788 nan 8.290 nan 0.000 0.560 314 D N 1.619 122.027 120.400 0.014 0.000 2.479 314 D HA 0.347 4.987 4.640 0.000 0.000 0.218 314 D C 1.468 177.781 176.300 0.022 0.000 1.177 314 D CA 0.789 54.798 54.000 0.016 0.000 0.830 314 D CB 0.345 41.152 40.800 0.012 0.000 1.014 314 D HN 0.635 nan 8.370 nan 0.000 0.503 315 G N 0.228 109.045 108.800 0.029 0.000 2.529 315 G HA2 0.500 4.460 3.960 0.000 0.000 0.234 315 G HA3 0.500 4.460 3.960 0.000 0.000 0.234 315 G C 0.472 175.399 174.900 0.045 0.000 1.527 315 G CA 0.401 45.524 45.100 0.038 0.000 1.062 315 G HN 0.313 nan 8.290 nan 0.000 0.558 316 G N -3.360 105.475 108.800 0.059 0.000 2.336 316 G HA2 0.471 4.431 3.960 0.000 0.000 0.286 316 G HA3 0.471 4.431 3.960 0.000 0.000 0.286 316 G C -2.037 172.909 174.900 0.078 0.000 1.269 316 G CA 0.057 45.196 45.100 0.065 0.000 0.873 316 G HN 1.168 nan 8.290 nan 0.000 0.494 317 V N 1.579 121.544 119.914 0.084 0.000 2.443 317 V HA 0.479 4.599 4.120 0.000 0.000 0.293 317 V C -1.183 174.970 176.094 0.098 0.000 1.021 317 V CA -0.899 61.465 62.300 0.108 0.000 0.848 317 V CB 1.547 33.461 31.823 0.152 0.000 0.998 317 V HN 0.646 nan 8.190 nan 0.000 0.424 318 D N 2.784 123.230 120.400 0.078 0.000 2.181 318 D HA 0.548 5.188 4.640 0.000 0.000 0.248 318 D C 0.104 176.424 176.300 0.033 0.000 1.020 318 D CA -0.052 53.975 54.000 0.045 0.000 0.891 318 D CB 2.507 43.318 40.800 0.018 0.000 1.187 318 D HN 0.658 nan 8.370 nan 0.000 0.443 319 T N -0.980 113.559 114.554 -0.025 0.000 2.823 319 T HA 0.621 4.971 4.350 0.000 0.000 0.279 319 T C -0.069 174.549 174.700 -0.136 0.000 0.998 319 T CA -0.890 61.127 62.100 -0.138 0.000 0.994 319 T CB 0.918 69.666 68.868 -0.200 0.000 0.960 319 T HN 0.167 nan 8.240 nan 0.000 0.448 320 L N 2.796 123.914 121.223 -0.175 0.000 2.298 320 L HA 0.597 4.937 4.340 0.000 0.000 0.284 320 L C 0.424 177.186 176.870 -0.181 0.000 1.013 320 L CA -0.823 53.935 54.840 -0.136 0.000 0.824 320 L CB 1.493 43.492 42.059 -0.100 0.000 1.221 320 L HN 0.589 nan 8.230 nan 0.000 0.418 321 R N 1.934 122.338 120.500 -0.160 0.000 2.637 321 R HA 0.717 5.057 4.340 0.000 0.000 0.291 321 R C -0.345 175.904 176.300 -0.085 0.000 0.963 321 R CA -0.566 55.409 56.100 -0.207 0.000 0.901 321 R CB 2.046 32.162 30.300 -0.307 0.000 1.160 321 R HN 0.725 nan 8.270 nan 0.000 0.457 322 A N 2.409 125.200 122.820 -0.048 0.000 2.498 322 A HA 0.044 4.364 4.320 0.000 0.000 0.239 322 A C -0.121 177.532 177.584 0.115 0.000 1.068 322 A CA 0.068 52.127 52.037 0.037 0.000 0.766 322 A CB 0.263 19.294 19.000 0.052 0.000 1.003 322 A HN 0.804 nan 8.150 nan 0.000 0.497 323 E N 1.321 121.548 120.200 0.044 0.000 2.301 323 E HA 0.448 4.798 4.350 0.000 0.000 0.275 323 E C -1.028 175.542 176.600 -0.050 0.000 1.030 323 E CA -0.331 56.077 56.400 0.014 0.000 0.852 323 E CB 0.508 30.203 29.700 -0.008 0.000 1.060 323 E HN 0.552 nan 8.360 nan 0.000 0.401 324 I N 6.122 126.602 120.570 -0.151 0.000 2.330 324 I HA 0.231 4.401 4.170 0.000 0.000 0.289 324 I C -1.760 174.238 176.117 -0.198 0.000 1.001 324 I CA -1.967 59.167 61.300 -0.276 0.000 1.193 324 I CB 1.561 39.176 38.000 -0.641 0.000 1.345 324 I HN 0.426 nan 8.210 nan 0.000 0.461 325 P HA 0.101 nan 4.420 nan 0.000 0.235 325 P C 1.142 178.408 177.300 -0.057 0.000 1.725 325 P CA -0.033 63.023 63.100 -0.073 0.000 0.894 325 P CB 0.317 31.991 31.700 -0.042 0.000 1.704 326 V N 0.427 120.294 119.914 -0.079 0.000 2.282 326 V HA -0.261 3.859 4.120 0.000 0.000 0.249 326 V C 2.200 178.290 176.094 -0.006 0.000 1.057 326 V CA 2.230 64.522 62.300 -0.013 0.000 1.032 326 V CB -0.730 31.096 31.823 0.005 0.000 0.645 326 V HN 0.219 nan 8.190 nan 0.000 0.447 327 D N 0.091 120.477 120.400 -0.022 0.000 2.087 327 D HA -0.130 4.510 4.640 0.000 0.000 0.192 327 D C 2.435 178.728 176.300 -0.013 0.000 0.993 327 D CA 1.965 55.957 54.000 -0.015 0.000 0.828 327 D CB -0.345 40.443 40.800 -0.020 0.000 0.968 327 D HN 0.467 nan 8.370 nan 0.000 0.448 328 S N 1.004 116.693 115.700 -0.018 0.000 2.356 328 S HA -0.156 4.315 4.470 0.000 0.000 0.223 328 S C 2.192 176.780 174.600 -0.019 0.000 1.032 328 S CA 1.293 59.483 58.200 -0.017 0.000 1.005 328 S CB -0.454 62.736 63.200 -0.018 0.000 0.867 328 S HN 0.383 nan 8.310 nan 0.000 0.449 329 A N 2.039 124.846 122.820 -0.021 0.000 1.892 329 A HA 0.005 4.325 4.320 0.000 0.000 0.218 329 A C 2.433 179.994 177.584 -0.038 0.000 1.188 329 A CA 1.968 53.986 52.037 -0.031 0.000 0.631 329 A CB -1.323 17.666 19.000 -0.019 0.000 0.822 329 A HN 0.578 nan 8.150 nan 0.000 0.447 330 A N -0.540 122.270 122.820 -0.017 0.000 1.972 330 A HA -0.171 4.149 4.320 0.000 0.000 0.219 330 A C 2.109 179.689 177.584 -0.007 0.000 1.169 330 A CA 2.148 54.181 52.037 -0.008 0.000 0.635 330 A CB -0.396 18.610 19.000 0.010 0.000 0.810 330 A HN 0.601 nan 8.150 nan 0.000 0.446 331 K N -0.542 119.853 120.400 -0.009 0.000 2.076 331 K HA -0.129 4.191 4.320 0.000 0.000 0.204 331 K C 2.001 178.596 176.600 -0.009 0.000 1.051 331 K CA 1.466 57.750 56.287 -0.005 0.000 0.949 331 K CB -0.096 32.401 32.500 -0.005 0.000 0.726 331 K HN 0.366 nan 8.250 nan 0.000 0.443 332 E N 0.941 121.129 120.200 -0.020 0.000 2.028 332 E HA -0.111 4.239 4.350 0.000 0.000 0.191 332 E C 1.841 178.422 176.600 -0.032 0.000 0.988 332 E CA 1.302 57.688 56.400 -0.023 0.000 0.799 332 E CB -0.263 29.419 29.700 -0.030 0.000 0.755 332 E HN 0.290 nan 8.360 nan 0.000 0.447 333 L N 0.656 121.834 121.223 -0.075 0.000 2.197 333 L HA -0.249 4.091 4.340 0.000 0.000 0.215 333 L C 2.557 179.444 176.870 0.028 0.000 1.095 333 L CA 1.755 56.522 54.840 -0.122 0.000 0.764 333 L CB -0.428 41.485 42.059 -0.243 0.000 0.897 333 L HN 0.343 nan 8.230 nan 0.000 0.436 334 E N 0.224 120.443 120.200 0.032 0.000 2.072 334 E HA -0.251 4.099 4.350 0.000 0.000 0.191 334 E C 2.373 179.006 176.600 0.056 0.000 0.985 334 E CA 0.939 57.377 56.400 0.062 0.000 0.801 334 E CB 0.058 29.781 29.700 0.038 0.000 0.750 334 E HN 0.294 nan 8.360 nan 0.000 0.452 335 R N 0.417 120.936 120.500 0.031 0.000 2.062 335 R HA -0.110 4.230 4.340 0.000 0.000 0.231 335 R C 2.413 178.727 176.300 0.024 0.000 1.136 335 R CA 1.522 57.634 56.100 0.020 0.000 0.948 335 R CB -0.355 29.950 30.300 0.009 0.000 0.845 335 R HN 0.230 nan 8.270 nan 0.000 0.430 336 I N 1.081 121.673 120.570 0.037 0.000 2.248 336 I HA -0.349 3.821 4.170 0.000 0.000 0.248 336 I C 2.805 178.926 176.117 0.006 0.000 1.107 336 I CA 1.501 62.828 61.300 0.045 0.000 1.373 336 I CB -0.313 37.752 38.000 0.108 0.000 1.055 336 I HN 0.423 nan 8.210 nan 0.000 0.418 337 Q N 0.380 120.219 119.800 0.065 0.000 2.119 337 Q HA -0.274 4.066 4.340 0.000 0.000 0.201 337 Q C 1.760 177.774 176.000 0.023 0.000 0.972 337 Q CA 2.157 57.942 55.803 -0.031 0.000 0.847 337 Q CB -0.022 28.823 28.738 0.180 0.000 0.903 337 Q HN 0.574 nan 8.270 nan 0.000 0.433 338 D N -0.149 120.280 120.400 0.049 0.000 2.117 338 D HA -0.170 4.470 4.640 0.000 0.000 0.198 338 D C 1.484 177.789 176.300 0.007 0.000 0.982 338 D CA 1.458 55.484 54.000 0.043 0.000 0.828 338 D CB 0.144 40.949 40.800 0.007 0.000 0.967 338 D HN 0.272 nan 8.370 nan 0.000 0.464 339 E N -0.410 119.773 120.200 -0.029 0.000 2.031 339 E HA -0.164 4.186 4.350 0.000 0.000 0.193 339 E C 2.042 178.570 176.600 -0.119 0.000 0.994 339 E CA 0.550 56.917 56.400 -0.055 0.000 0.800 339 E CB -0.181 29.497 29.700 -0.037 0.000 0.752 339 E HN 0.197 nan 8.360 nan 0.000 0.447 340 L N 0.516 121.621 121.223 -0.197 0.000 2.011 340 L HA -0.283 4.058 4.340 0.000 0.000 0.225 340 L C 2.118 178.684 176.870 -0.507 0.000 1.084 340 L CA 1.919 56.528 54.840 -0.385 0.000 0.791 340 L CB -1.043 40.623 42.059 -0.655 0.000 0.898 340 L HN 0.253 nan 8.230 nan 0.000 0.440 341 Y N -0.679 119.392 120.300 -0.382 0.000 2.315 341 Y HA -0.265 4.285 4.550 0.000 0.000 0.288 341 Y C 2.503 178.174 175.900 -0.382 0.000 1.154 341 Y CA 1.615 59.471 58.100 -0.406 0.000 1.229 341 Y CB -0.191 38.139 38.460 -0.217 0.000 0.980 341 Y HN 0.273 nan 8.280 nan 0.000 0.540 342 K N -0.888 119.430 120.400 -0.137 0.000 2.044 342 K HA -0.051 4.269 4.320 0.000 0.000 0.204 342 K C 2.214 178.719 176.600 -0.160 0.000 1.045 342 K CA 1.190 57.401 56.287 -0.127 0.000 0.951 342 K CB -0.145 32.308 32.500 -0.078 0.000 0.738 342 K HN 0.020 nan 8.250 nan 0.000 0.443 343 S N 0.901 116.508 115.700 -0.154 0.000 2.419 343 S HA -0.102 4.368 4.470 0.000 0.000 0.233 343 S C 1.729 176.278 174.600 -0.085 0.000 1.016 343 S CA 1.171 59.328 58.200 -0.072 0.000 0.974 343 S CB 0.004 63.212 63.200 0.014 0.000 0.786 343 S HN 0.378 nan 8.310 nan 0.000 0.492 344 A N 0.154 122.730 122.820 -0.407 0.000 2.308 344 A HA 0.295 4.615 4.320 0.000 0.000 0.217 344 A C 0.558 177.871 177.584 -0.451 0.000 1.216 344 A CA -0.218 51.442 52.037 -0.628 0.000 0.864 344 A CB -0.219 17.709 19.000 -1.787 0.000 0.902 344 A HN 0.370 nan 8.150 nan 0.000 0.499 345 Q N -0.967 118.645 119.800 -0.314 0.000 2.426 345 Q HA -0.210 4.130 4.340 0.000 0.000 0.359 345 Q C 0.249 176.092 176.000 -0.261 0.000 1.381 345 Q CA 0.337 56.004 55.803 -0.226 0.000 1.060 345 Q CB -1.486 27.161 28.738 -0.152 0.000 1.253 345 Q HN 0.865 nan 8.270 nan 0.000 0.363 346 A N -0.313 122.319 122.820 -0.312 0.000 2.373 346 A HA 0.877 5.197 4.320 0.000 0.000 0.291 346 A C -0.511 176.998 177.584 -0.125 0.000 1.171 346 A CA -0.531 51.371 52.037 -0.226 0.000 0.922 346 A CB 1.570 20.373 19.000 -0.329 0.000 1.400 346 A HN 0.185 nan 8.150 nan 0.000 0.474 347 V N 1.100 120.952 119.914 -0.104 0.000 2.495 347 V HA 0.392 4.512 4.120 0.000 0.000 0.298 347 V C -1.203 174.834 176.094 -0.095 0.000 1.031 347 V CA -0.405 61.742 62.300 -0.254 0.000 0.871 347 V CB 1.728 33.164 31.823 -0.646 0.000 0.988 347 V HN 0.865 nan 8.190 nan 0.000 0.432 348 D N 3.700 123.927 120.400 -0.288 0.000 2.460 348 D HA 0.233 4.873 4.640 0.000 0.000 0.232 348 D C 0.462 176.605 176.300 -0.261 0.000 1.079 348 D CA -0.392 53.345 54.000 -0.438 0.000 0.864 348 D CB 0.696 40.848 40.800 -1.081 0.000 1.048 348 D HN 0.707 nan 8.370 nan 0.000 0.523 349 N N 1.853 120.471 118.700 -0.136 0.000 2.378 349 N HA 0.027 4.767 4.740 0.000 0.000 0.243 349 N C 0.009 175.488 175.510 -0.052 0.000 1.137 349 N CA -0.542 52.458 53.050 -0.084 0.000 0.862 349 N CB 0.394 38.859 38.487 -0.037 0.000 1.116 349 N HN 0.016 nan 8.380 nan 0.000 0.499 350 S N 2.369 118.024 115.700 -0.075 0.000 2.560 350 S HA 0.085 4.555 4.470 0.000 0.000 0.276 350 S C -1.866 172.710 174.600 -0.041 0.000 1.350 350 S CA -0.436 57.736 58.200 -0.047 0.000 1.024 350 S CB 0.163 63.327 63.200 -0.061 0.000 0.864 350 S HN 0.361 nan 8.310 nan 0.000 0.536 351 P HA 0.333 nan 4.420 nan 0.000 0.284 351 P C -0.769 176.517 177.300 -0.023 0.000 1.253 351 P CA -0.507 62.582 63.100 -0.017 0.000 0.800 351 P CB 0.458 32.153 31.700 -0.007 0.000 0.961 352 E N 1.400 121.587 120.200 -0.021 0.000 2.070 352 E HA 0.087 4.437 4.350 0.000 0.000 0.282 352 E C 0.587 177.178 176.600 -0.015 0.000 1.104 352 E CA 0.110 56.496 56.400 -0.023 0.000 0.876 352 E CB -0.254 29.433 29.700 -0.022 0.000 1.055 352 E HN 0.357 nan 8.360 nan 0.000 0.401 353 T N 4.000 118.544 114.554 -0.015 0.000 2.620 353 T HA -0.192 4.158 4.350 0.000 0.000 0.267 353 T C 1.126 175.821 174.700 -0.009 0.000 1.044 353 T CA 0.981 63.075 62.100 -0.010 0.000 1.161 353 T CB -0.247 68.615 68.868 -0.010 0.000 0.862 353 T HN 0.416 nan 8.240 nan 0.000 0.438 354 I N 2.501 123.064 120.570 -0.012 0.000 2.598 354 I HA 0.229 4.399 4.170 0.000 0.000 0.284 354 I C 1.364 177.476 176.117 -0.007 0.000 1.140 354 I CA -0.668 60.626 61.300 -0.010 0.000 1.420 354 I CB -0.389 37.604 38.000 -0.012 0.000 1.387 354 I HN 0.216 nan 8.210 nan 0.000 0.553 355 G N 4.613 113.411 108.800 -0.004 0.000 3.008 355 G HA2 0.366 4.326 3.960 0.000 0.000 0.272 355 G HA3 0.366 4.326 3.960 0.000 0.000 0.272 355 G C 0.799 175.698 174.900 -0.002 0.000 0.764 355 G CA 0.146 45.245 45.100 -0.002 0.000 2.029 355 G HN 0.967 nan 8.290 nan 0.000 0.587 356 G N 0.397 109.196 108.800 -0.003 0.000 2.532 356 G HA2 0.190 4.150 3.960 0.000 0.000 0.198 356 G HA3 0.190 4.150 3.960 0.000 0.000 0.198 356 G C 1.453 176.354 174.900 0.001 0.000 1.301 356 G CA 0.706 45.805 45.100 -0.001 0.000 0.651 356 G HN 0.612 nan 8.290 nan 0.000 0.972 357 G N 1.268 110.068 108.800 -0.001 0.000 2.657 357 G HA2 0.142 4.102 3.960 0.000 0.000 0.210 357 G HA3 0.142 4.102 3.960 0.000 0.000 0.210 357 G C 1.507 176.413 174.900 0.010 0.000 1.145 357 G CA 1.520 46.621 45.100 0.002 0.000 0.776 357 G HN 0.683 nan 8.290 nan 0.000 0.540 358 A N 0.288 123.114 122.820 0.009 0.000 1.903 358 A HA 0.213 4.533 4.320 0.000 0.000 0.213 358 A C 1.902 179.493 177.584 0.011 0.000 1.185 358 A CA 1.359 53.403 52.037 0.012 0.000 0.628 358 A CB -0.698 18.308 19.000 0.011 0.000 0.830 358 A HN 0.473 nan 8.150 nan 0.000 0.446 359 T N -2.422 112.137 114.554 0.009 0.000 2.855 359 T HA 0.357 4.707 4.350 0.000 0.000 0.322 359 T C 1.476 176.181 174.700 0.007 0.000 1.088 359 T CA -0.055 62.049 62.100 0.007 0.000 1.104 359 T CB 0.839 69.710 68.868 0.005 0.000 0.996 359 T HN 0.418 nan 8.240 nan 0.000 0.549 360 G N 1.653 110.455 108.800 0.003 0.000 2.491 360 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 360 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 360 G C -0.845 174.059 174.900 0.006 0.000 1.180 360 G CA 0.737 45.837 45.100 0.000 0.000 0.774 360 G HN 0.658 nan 8.290 nan 0.000 0.562 361 P HA 0.050 nan 4.420 nan 0.000 0.218 361 P C 2.096 179.404 177.300 0.013 0.000 1.149 361 P CA 1.718 64.823 63.100 0.008 0.000 0.817 361 P CB -0.111 31.592 31.700 0.004 0.000 0.785 362 A N -0.650 122.178 122.820 0.012 0.000 1.930 362 A HA -0.120 4.200 4.320 0.000 0.000 0.217 362 A C 2.142 179.743 177.584 0.029 0.000 1.175 362 A CA 1.322 53.367 52.037 0.013 0.000 0.627 362 A CB -1.539 17.466 19.000 0.009 0.000 0.815 362 A HN 0.124 nan 8.150 nan 0.000 0.443 363 L N -1.316 119.932 121.223 0.041 0.000 2.131 363 L HA -0.073 4.267 4.340 0.000 0.000 0.206 363 L C 2.511 179.450 176.870 0.115 0.000 1.087 363 L CA 1.339 56.229 54.840 0.084 0.000 0.767 363 L CB -0.373 41.724 42.059 0.063 0.000 0.917 363 L HN 0.472 nan 8.230 nan 0.000 0.441 364 E N 0.444 120.682 120.200 0.064 0.000 2.153 364 E HA -0.211 4.139 4.350 0.000 0.000 0.194 364 E C 2.095 178.739 176.600 0.072 0.000 0.988 364 E CA 0.987 57.426 56.400 0.064 0.000 0.811 364 E CB 0.225 29.942 29.700 0.029 0.000 0.746 364 E HN 0.300 nan 8.360 nan 0.000 0.466 365 K N 0.075 120.502 120.400 0.046 0.000 2.148 365 K HA -0.142 4.178 4.320 0.000 0.000 0.204 365 K C 2.175 178.783 176.600 0.015 0.000 1.050 365 K CA 0.642 56.942 56.287 0.022 0.000 0.942 365 K CB -0.085 32.417 32.500 0.003 0.000 0.724 365 K HN 0.150 nan 8.250 nan 0.000 0.446 366 L N -0.132 121.113 121.223 0.036 0.000 2.056 366 L HA -0.153 4.187 4.340 0.000 0.000 0.207 366 L C 1.666 178.480 176.870 -0.093 0.000 1.078 366 L CA 1.714 56.539 54.840 -0.025 0.000 0.749 366 L CB -0.263 41.803 42.059 0.010 0.000 0.901 366 L HN 0.095 nan 8.230 nan 0.000 0.433 367 Y N -0.772 119.495 120.300 -0.055 0.000 2.511 367 Y HA 0.222 4.772 4.550 0.000 0.000 0.279 367 Y C 2.261 178.124 175.900 -0.062 0.000 1.157 367 Y CA 0.340 58.394 58.100 -0.077 0.000 1.300 367 Y CB -0.565 37.869 38.460 -0.043 0.000 1.052 367 Y HN 0.281 nan 8.280 nan 0.000 0.529 368 A N 0.637 123.501 122.820 0.073 0.000 1.881 368 A HA -0.268 4.052 4.320 0.000 0.000 0.219 368 A C 2.201 179.786 177.584 0.001 0.000 1.215 368 A CA 2.189 54.247 52.037 0.035 0.000 0.648 368 A CB -1.069 17.935 19.000 0.007 0.000 0.832 368 A HN 0.482 nan 8.150 nan 0.000 0.455 369 L N -1.576 119.620 121.223 -0.045 0.000 2.056 369 L HA -0.152 4.188 4.340 0.000 0.000 0.207 369 L C 2.625 179.451 176.870 -0.074 0.000 1.078 369 L CA 1.313 56.111 54.840 -0.069 0.000 0.749 369 L CB -0.452 41.547 42.059 -0.101 0.000 0.901 369 L HN 0.513 nan 8.230 nan 0.000 0.433 370 L N -0.200 120.961 121.223 -0.103 0.000 2.056 370 L HA -0.201 4.139 4.340 0.000 0.000 0.207 370 L C 2.010 178.884 176.870 0.006 0.000 1.078 370 L CA 1.778 56.546 54.840 -0.120 0.000 0.749 370 L CB -0.646 41.237 42.059 -0.293 0.000 0.901 370 L HN 0.162 nan 8.230 nan 0.000 0.433 371 D N -0.626 119.829 120.400 0.090 0.000 2.271 371 D HA -0.204 4.436 4.640 0.000 0.000 0.207 371 D C 2.126 178.480 176.300 0.090 0.000 0.983 371 D CA 1.167 55.276 54.000 0.183 0.000 0.878 371 D CB 0.080 40.980 40.800 0.167 0.000 0.920 371 D HN 0.331 nan 8.370 nan 0.000 0.479 372 L N 0.636 121.878 121.223 0.032 0.000 2.068 372 L HA -0.036 4.304 4.340 0.000 0.000 0.204 372 L C 2.137 179.001 176.870 -0.010 0.000 1.076 372 L CA 1.379 56.217 54.840 -0.003 0.000 0.753 372 L CB -0.187 41.853 42.059 -0.032 0.000 0.910 372 L HN -0.212 nan 8.230 nan 0.000 0.439 373 K N -0.545 119.848 120.400 -0.012 0.000 2.155 373 K HA -0.093 4.227 4.320 0.000 0.000 0.203 373 K C 1.886 178.501 176.600 0.025 0.000 1.052 373 K CA 1.075 57.354 56.287 -0.014 0.000 0.948 373 K CB -0.020 32.465 32.500 -0.025 0.000 0.728 373 K HN 0.398 nan 8.250 nan 0.000 0.448 374 A N 1.632 124.502 122.820 0.082 0.000 1.898 374 A HA -0.188 4.132 4.320 0.000 0.000 0.216 374 A C 1.748 179.337 177.584 0.008 0.000 1.181 374 A CA 1.717 53.823 52.037 0.115 0.000 0.620 374 A CB -0.614 18.562 19.000 0.292 0.000 0.819 374 A HN 0.369 nan 8.150 nan 0.000 0.442 375 N N -0.456 118.244 118.700 0.001 0.000 2.043 375 N HA -0.163 4.577 4.740 0.000 0.000 0.193 375 N C 1.713 177.183 175.510 -0.066 0.000 1.037 375 N CA 1.888 54.910 53.050 -0.046 0.000 0.851 375 N CB -0.451 38.020 38.487 -0.027 0.000 1.027 375 N HN 0.526 nan 8.380 nan 0.000 0.422 376 M N 0.421 119.993 119.600 -0.047 0.000 2.082 376 M HA -0.203 4.277 4.480 0.000 0.000 0.258 376 M C 2.038 178.307 176.300 -0.053 0.000 1.071 376 M CA 2.002 57.274 55.300 -0.047 0.000 1.103 376 M CB -0.283 32.292 32.600 -0.042 0.000 1.307 376 M HN 0.258 nan 8.290 nan 0.000 0.409 377 A N -0.620 122.174 122.820 -0.044 0.000 1.986 377 A HA -0.270 4.050 4.320 0.000 0.000 0.220 377 A C 1.908 179.428 177.584 -0.105 0.000 1.171 377 A CA 2.211 54.222 52.037 -0.044 0.000 0.640 377 A CB -0.931 18.061 19.000 -0.013 0.000 0.811 377 A HN 0.667 nan 8.150 nan 0.000 0.451 378 E N -0.428 119.659 120.200 -0.189 0.000 2.028 378 E HA -0.200 4.150 4.350 0.000 0.000 0.191 378 E C 2.297 178.740 176.600 -0.262 0.000 0.988 378 E CA 0.975 57.137 56.400 -0.397 0.000 0.799 378 E CB -0.133 29.241 29.700 -0.542 0.000 0.755 378 E HN 0.587 nan 8.360 nan 0.000 0.447 379 R N 0.240 120.648 120.500 -0.153 0.000 2.113 379 R HA -0.187 4.153 4.340 0.000 0.000 0.244 379 R C 2.360 178.642 176.300 -0.031 0.000 1.142 379 R CA 1.845 57.899 56.100 -0.075 0.000 0.953 379 R CB -0.172 30.098 30.300 -0.050 0.000 0.860 379 R HN -0.037 nan 8.270 nan 0.000 0.438 380 K N 0.437 120.821 120.400 -0.026 0.000 2.148 380 K HA -0.026 4.294 4.320 0.000 0.000 0.204 380 K C 1.858 178.496 176.600 0.064 0.000 1.050 380 K CA 1.058 57.350 56.287 0.009 0.000 0.942 380 K CB -0.140 32.364 32.500 0.005 0.000 0.724 380 K HN 0.178 nan 8.250 nan 0.000 0.446 381 I N 0.052 120.660 120.570 0.063 0.000 2.286 381 I HA -0.252 3.918 4.170 0.000 0.000 0.245 381 I C 2.120 178.407 176.117 0.282 0.000 1.104 381 I CA 1.024 62.435 61.300 0.185 0.000 1.397 381 I CB -0.075 37.981 38.000 0.094 0.000 1.072 381 I HN 0.117 nan 8.210 nan 0.000 0.417 382 R N 0.693 121.301 120.500 0.180 0.000 2.073 382 R HA -0.166 4.174 4.340 0.000 0.000 0.234 382 R C 2.478 178.906 176.300 0.213 0.000 1.134 382 R CA 1.546 57.798 56.100 0.253 0.000 0.952 382 R CB -0.574 29.819 30.300 0.155 0.000 0.850 382 R HN 0.354 nan 8.270 nan 0.000 0.433 383 A N 0.832 123.721 122.820 0.115 0.000 1.884 383 A HA -0.184 4.136 4.320 0.000 0.000 0.219 383 A C 2.408 180.000 177.584 0.014 0.000 1.197 383 A CA 2.116 54.189 52.037 0.060 0.000 0.637 383 A CB -1.424 17.583 19.000 0.012 0.000 0.827 383 A HN 0.513 nan 8.150 nan 0.000 0.450 384 G N -0.856 107.903 108.800 -0.069 0.000 2.421 384 G HA2 -0.104 3.856 3.960 0.000 0.000 0.216 384 G HA3 -0.104 3.856 3.960 0.000 0.000 0.216 384 G C 1.465 176.266 174.900 -0.166 0.000 1.171 384 G CA 1.149 45.977 45.100 -0.454 0.000 0.775 384 G HN 0.400 nan 8.290 nan 0.000 0.543 385 L N 0.321 121.706 121.223 0.270 0.000 2.141 385 L HA 0.139 4.479 4.340 0.000 0.000 0.209 385 L C 2.950 180.172 176.870 0.586 0.000 1.094 385 L CA 1.187 56.336 54.840 0.515 0.000 0.763 385 L CB -0.312 42.141 42.059 0.657 0.000 0.908 385 L HN 0.123 nan 8.230 nan 0.000 0.437 386 R N -1.245 119.525 120.500 0.451 0.000 2.073 386 R HA -0.165 4.175 4.340 0.000 0.000 0.234 386 R C 2.168 178.725 176.300 0.428 0.000 1.134 386 R CA 1.580 57.953 56.100 0.454 0.000 0.952 386 R CB -0.674 29.806 30.300 0.300 0.000 0.850 386 R HN 0.259 nan 8.270 nan 0.000 0.433 387 L N 0.457 121.838 121.223 0.263 0.000 2.083 387 L HA -0.167 4.173 4.340 0.000 0.000 0.209 387 L C 2.073 179.115 176.870 0.286 0.000 1.083 387 L CA 1.493 56.461 54.840 0.213 0.000 0.752 387 L CB -0.420 41.632 42.059 -0.011 0.000 0.899 387 L HN 0.073 nan 8.230 nan 0.000 0.433 388 F N -0.698 119.296 119.950 0.072 0.000 2.134 388 F HA -0.239 4.288 4.527 0.000 0.000 0.299 388 F C 1.738 177.575 175.800 0.061 0.000 1.097 388 F CA 1.559 59.567 58.000 0.014 0.000 1.264 388 F CB -0.309 38.720 39.000 0.047 0.000 1.001 388 F HN 0.062 nan 8.300 nan 0.000 0.479 389 F N -0.580 119.586 119.950 0.360 0.000 2.558 389 F HA -0.075 4.453 4.527 0.000 0.000 0.298 389 F C 2.202 178.147 175.800 0.243 0.000 1.119 389 F CA 0.525 58.653 58.000 0.213 0.000 1.451 389 F CB -0.975 38.185 39.000 0.267 0.000 1.091 389 F HN 0.267 nan 8.300 nan 0.000 0.563 390 W N 0.004 121.490 121.300 0.309 0.000 2.381 390 W HA -0.251 4.409 4.660 0.000 0.000 0.301 390 W C 1.405 178.055 176.519 0.219 0.000 1.205 390 W CA 1.564 59.064 57.345 0.258 0.000 1.285 390 W CB -0.834 28.796 29.460 0.283 0.000 1.133 390 W HN 0.049 nan 8.180 nan 0.000 0.521 391 F N 0.068 120.084 119.950 0.110 0.000 2.146 391 F HA -0.132 4.395 4.527 0.000 0.000 0.298 391 F C 2.358 178.048 175.800 -0.182 0.000 1.096 391 F CA 1.525 59.488 58.000 -0.061 0.000 1.275 391 F CB -1.719 37.187 39.000 -0.157 0.000 1.008 391 F HN -0.205 nan 8.300 nan 0.000 0.480 392 F N 0.685 120.390 119.950 -0.408 0.000 2.202 392 F HA -0.143 4.384 4.527 0.000 0.000 0.301 392 F C 2.244 177.850 175.800 -0.323 0.000 1.082 392 F CA 1.095 58.642 58.000 -0.756 0.000 1.313 392 F CB -0.688 37.874 39.000 -0.731 0.000 1.024 392 F HN -0.075 nan 8.300 nan 0.000 0.495 393 A N -0.180 122.508 122.820 -0.221 0.000 1.929 393 A HA -0.105 4.215 4.320 0.000 0.000 0.216 393 A C 2.182 179.579 177.584 -0.313 0.000 1.176 393 A CA 1.385 53.275 52.037 -0.245 0.000 0.628 393 A CB -0.583 18.326 19.000 -0.151 0.000 0.816 393 A HN 0.361 nan 8.150 nan 0.000 0.444 394 E N -0.855 119.152 120.200 -0.321 0.000 2.051 394 E HA -0.223 4.127 4.350 0.000 0.000 0.192 394 E C 1.817 178.333 176.600 -0.140 0.000 0.991 394 E CA 1.632 57.889 56.400 -0.238 0.000 0.799 394 E CB -0.636 28.999 29.700 -0.108 0.000 0.748 394 E HN 0.823 nan 8.360 nan 0.000 0.449 395 Y N 1.421 121.608 120.300 -0.189 0.000 2.165 395 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 395 Y C 2.241 177.942 175.900 -0.332 0.000 1.155 395 Y CA 1.485 59.468 58.100 -0.195 0.000 1.164 395 Y CB -0.270 38.075 38.460 -0.193 0.000 0.978 395 Y HN -0.051 nan 8.280 nan 0.000 0.513 396 L N 0.004 120.918 121.223 -0.516 0.000 2.093 396 L HA -0.187 4.153 4.340 0.000 0.000 0.208 396 L C 2.775 179.376 176.870 -0.448 0.000 1.085 396 L CA 1.489 55.981 54.840 -0.579 0.000 0.755 396 L CB -0.561 41.201 42.059 -0.494 0.000 0.904 396 L HN 0.199 nan 8.230 nan 0.000 0.435 397 R N 0.459 120.737 120.500 -0.371 0.000 2.081 397 R HA -0.157 4.184 4.340 0.000 0.000 0.235 397 R C 1.800 177.915 176.300 -0.308 0.000 1.131 397 R CA 1.768 57.669 56.100 -0.331 0.000 0.960 397 R CB -0.020 30.104 30.300 -0.294 0.000 0.856 397 R HN 0.435 nan 8.270 nan 0.000 0.436 398 N N -0.871 117.635 118.700 -0.323 0.000 2.415 398 N HA -0.080 4.660 4.740 0.000 0.000 0.176 398 N C 1.329 176.639 175.510 -0.333 0.000 1.042 398 N CA 0.980 53.856 53.050 -0.290 0.000 0.902 398 N CB 0.023 38.354 38.487 -0.259 0.000 0.986 398 N HN 0.149 nan 8.380 nan 0.000 0.447 399 T N -0.496 113.767 114.554 -0.486 0.000 3.113 399 T HA 0.174 4.524 4.350 0.000 0.000 0.256 399 T C 1.028 175.529 174.700 -0.332 0.000 1.131 399 T CA 0.788 62.593 62.100 -0.493 0.000 1.074 399 T CB -0.368 67.980 68.868 -0.866 0.000 0.944 399 T HN 0.442 nan 8.240 nan 0.000 0.516 400 G N 1.627 110.243 108.800 -0.306 0.000 2.160 400 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 400 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 400 G C 0.563 175.341 174.900 -0.203 0.000 1.022 400 G CA 0.485 45.450 45.100 -0.225 0.000 0.741 400 G HN 0.552 nan 8.290 nan 0.000 0.508 401 K N -0.107 120.134 120.400 -0.264 0.000 2.372 401 K HA 0.484 4.804 4.320 0.000 0.000 0.200 401 K C 1.138 177.645 176.600 -0.156 0.000 1.022 401 K CA 0.478 56.644 56.287 -0.201 0.000 1.125 401 K CB 0.671 32.941 32.500 -0.382 0.000 0.855 401 K HN 1.407 nan 8.250 nan 0.000 0.524 402 G N 1.646 110.263 108.800 -0.306 0.000 2.375 402 G HA2 -0.130 3.831 3.960 0.000 0.000 0.663 402 G HA3 -0.130 3.831 3.960 0.000 0.000 0.663 402 G C -2.161 172.213 174.900 -0.877 0.000 1.391 402 G CA -1.083 43.666 45.100 -0.586 0.000 0.949 402 G HN 0.123 nan 8.290 nan 0.000 0.646 403 D N -0.298 119.527 120.400 -0.958 0.000 2.303 403 D HA 0.742 5.382 4.640 0.000 0.000 0.236 403 D C -0.317 175.465 176.300 -0.863 0.000 1.068 403 D CA -0.268 53.291 54.000 -0.734 0.000 0.830 403 D CB 0.550 41.104 40.800 -0.410 0.000 1.109 403 D HN 0.356 nan 8.370 nan 0.000 0.496 404 F N 1.879 121.734 119.950 -0.158 0.000 2.593 404 F HA 0.426 4.953 4.527 0.000 0.000 0.320 404 F C 0.539 176.282 175.800 -0.095 0.000 1.060 404 F CA -1.215 56.721 58.000 -0.107 0.000 0.940 404 F CB 1.518 40.459 39.000 -0.098 0.000 1.268 404 F HN 0.191 nan 8.300 nan 0.000 0.475 405 N N 2.075 120.879 118.700 0.173 0.000 2.696 405 N HA 0.337 5.077 4.740 0.000 0.000 0.246 405 N C -2.342 173.256 175.510 0.147 0.000 1.057 405 N CA -2.158 50.968 53.050 0.126 0.000 0.867 405 N CB 1.370 39.920 38.487 0.105 0.000 1.141 405 N HN 0.154 nan 8.380 nan 0.000 0.517 406 P HA -0.028 nan 4.420 nan 0.000 0.216 406 P C 0.638 178.037 177.300 0.165 0.000 1.153 406 P CA 0.877 64.064 63.100 0.146 0.000 0.848 406 P CB 0.498 32.325 31.700 0.212 0.000 0.787 407 D N -0.934 119.600 120.400 0.223 0.000 2.354 407 D HA -0.122 4.518 4.640 0.000 0.000 0.216 407 D C 1.396 177.784 176.300 0.147 0.000 0.970 407 D CA 1.122 55.245 54.000 0.206 0.000 0.905 407 D CB -0.032 40.911 40.800 0.239 0.000 0.903 407 D HN 0.285 nan 8.370 nan 0.000 0.508 408 K N -1.301 119.176 120.400 0.129 0.000 2.511 408 K HA 0.135 4.455 4.320 0.000 0.000 0.209 408 K C 1.924 178.573 176.600 0.081 0.000 1.301 408 K CA 0.588 56.934 56.287 0.098 0.000 0.967 408 K CB 0.758 33.315 32.500 0.094 0.000 1.109 408 K HN 0.003 nan 8.250 nan 0.000 0.561 409 E N 0.965 121.214 120.200 0.082 0.000 2.127 409 E HA 0.083 4.434 4.350 0.000 0.000 0.191 409 E C 0.480 177.104 176.600 0.040 0.000 0.964 409 E CA 0.250 56.686 56.400 0.061 0.000 0.832 409 E CB 0.036 29.778 29.700 0.070 0.000 0.790 409 E HN 0.068 nan 8.360 nan 0.000 0.465 410 L N 2.579 123.823 121.223 0.036 0.000 2.290 410 L HA 0.494 4.834 4.340 0.000 0.000 0.284 410 L C 0.203 177.103 176.870 0.049 0.000 1.078 410 L CA 0.126 54.972 54.840 0.010 0.000 0.815 410 L CB 1.604 43.625 42.059 -0.063 0.000 1.162 410 L HN 0.229 nan 8.230 nan 0.000 0.435 411 T N 3.136 117.721 114.554 0.052 0.000 2.855 411 T HA 0.678 5.028 4.350 0.000 0.000 0.281 411 T C -0.141 174.589 174.700 0.050 0.000 1.007 411 T CA -0.833 61.303 62.100 0.059 0.000 1.009 411 T CB 1.007 69.900 68.868 0.041 0.000 0.983 411 T HN 0.580 nan 8.240 nan 0.000 0.455 412 M N 2.227 121.852 119.600 0.043 0.000 2.537 412 M HA 0.492 4.972 4.480 0.000 0.000 0.324 412 M C -0.519 175.735 176.300 -0.077 0.000 1.187 412 M CA -0.641 54.609 55.300 -0.083 0.000 0.993 412 M CB 2.420 35.040 32.600 0.033 0.000 1.666 412 M HN 0.666 nan 8.290 nan 0.000 0.461 413 T N 2.248 116.649 114.554 -0.255 0.000 2.906 413 T HA 0.545 4.895 4.350 0.000 0.000 0.302 413 T C -1.035 173.527 174.700 -0.231 0.000 1.002 413 T CA -0.445 61.574 62.100 -0.136 0.000 0.988 413 T CB 0.401 69.190 68.868 -0.133 0.000 0.972 413 T HN 0.241 nan 8.240 nan 0.000 0.447 414 F N 1.893 121.770 119.950 -0.123 0.000 2.385 414 F HA 0.551 5.078 4.527 0.000 0.000 0.336 414 F C 1.220 176.947 175.800 -0.122 0.000 1.100 414 F CA -0.437 57.494 58.000 -0.116 0.000 1.116 414 F CB 1.400 40.343 39.000 -0.095 0.000 1.166 414 F HN 0.319 nan 8.300 nan 0.000 0.511 415 T N 3.295 117.862 114.554 0.023 0.000 2.856 415 T HA 0.565 4.915 4.350 0.000 0.000 0.283 415 T C -0.452 174.183 174.700 -0.108 0.000 1.008 415 T CA -0.863 61.208 62.100 -0.049 0.000 0.997 415 T CB 1.276 70.104 68.868 -0.067 0.000 0.992 415 T HN 0.403 nan 8.240 nan 0.000 0.454 416 R N 1.653 122.044 120.500 -0.181 0.000 2.439 416 R HA 0.401 4.742 4.340 0.000 0.000 0.310 416 R C -0.096 176.068 176.300 -0.228 0.000 0.955 416 R CA -0.713 55.170 56.100 -0.362 0.000 0.853 416 R CB 1.316 31.260 30.300 -0.593 0.000 1.171 416 R HN 0.741 nan 8.270 nan 0.000 0.449 417 T N 0.792 115.258 114.554 -0.146 0.000 2.961 417 T HA 0.178 4.528 4.350 0.000 0.000 0.270 417 T C 0.300 175.035 174.700 0.059 0.000 0.926 417 T CA -0.393 61.705 62.100 -0.004 0.000 1.112 417 T CB 0.181 69.095 68.868 0.077 0.000 0.926 417 T HN 0.372 nan 8.240 nan 0.000 0.612 418 R N 3.059 123.516 120.500 -0.071 0.000 2.562 418 R HA 0.563 4.903 4.340 0.000 0.000 0.298 418 R C -0.217 175.942 176.300 -0.235 0.000 0.961 418 R CA -0.996 54.966 56.100 -0.231 0.000 0.881 418 R CB 1.085 31.237 30.300 -0.246 0.000 1.159 418 R HN 0.650 nan 8.270 nan 0.000 0.450 419 I N 4.134 124.506 120.570 -0.330 0.000 2.533 419 I HA 0.030 4.200 4.170 0.000 0.000 0.284 419 I C 0.300 176.347 176.117 -0.117 0.000 1.109 419 I CA 0.673 61.905 61.300 -0.113 0.000 1.412 419 I CB 0.873 38.915 38.000 0.070 0.000 1.396 419 I HN 0.472 nan 8.210 nan 0.000 0.543 420 Q N 4.657 124.408 119.800 -0.082 0.000 2.458 420 Q HA 0.305 4.645 4.340 0.000 0.000 0.282 420 Q C -0.414 175.554 176.000 -0.054 0.000 1.106 420 Q CA -0.950 54.806 55.803 -0.078 0.000 0.814 420 Q CB 2.165 30.839 28.738 -0.107 0.000 1.425 420 Q HN 0.448 nan 8.270 nan 0.000 0.437 421 N N 1.602 120.276 118.700 -0.044 0.000 3.229 421 N HA 0.014 4.754 4.740 0.000 0.000 0.275 421 N C -0.532 174.953 175.510 -0.042 0.000 1.225 421 N CA 0.132 53.166 53.050 -0.027 0.000 1.119 421 N CB 0.423 38.904 38.487 -0.010 0.000 1.392 421 N HN 0.518 nan 8.380 nan 0.000 0.520 422 D N -0.034 120.318 120.400 -0.080 0.000 2.203 422 D HA -0.170 4.470 4.640 0.000 0.000 0.199 422 D C 1.484 177.768 176.300 -0.026 0.000 0.997 422 D CA 1.127 55.043 54.000 -0.141 0.000 0.863 422 D CB 0.044 40.651 40.800 -0.322 0.000 0.928 422 D HN 0.325 nan 8.370 nan 0.000 0.458 423 S N -0.314 115.407 115.700 0.034 0.000 2.368 423 S HA -0.161 4.309 4.470 0.000 0.000 0.224 423 S C 1.815 176.443 174.600 0.047 0.000 1.029 423 S CA 1.040 59.285 58.200 0.076 0.000 0.988 423 S CB 0.008 63.247 63.200 0.066 0.000 0.838 423 S HN 0.269 nan 8.310 nan 0.000 0.462 424 E N 0.285 120.499 120.200 0.022 0.000 2.031 424 E HA -0.115 4.235 4.350 0.000 0.000 0.193 424 E C 1.969 178.576 176.600 0.012 0.000 0.994 424 E CA 1.349 57.758 56.400 0.014 0.000 0.800 424 E CB -0.174 29.528 29.700 0.004 0.000 0.752 424 E HN 0.541 nan 8.360 nan 0.000 0.447 425 I N 0.407 120.977 120.570 -0.001 0.000 2.208 425 I HA -0.270 3.900 4.170 0.000 0.000 0.245 425 I C 2.400 178.525 176.117 0.014 0.000 1.097 425 I CA 0.666 61.963 61.300 -0.006 0.000 1.363 425 I CB -0.295 37.685 38.000 -0.034 0.000 1.051 425 I HN 0.044 nan 8.210 nan 0.000 0.413 426 V N 0.615 120.551 119.914 0.037 0.000 2.332 426 V HA -0.316 3.804 4.120 0.000 0.000 0.248 426 V C 2.478 178.601 176.094 0.049 0.000 1.055 426 V CA 1.950 64.291 62.300 0.069 0.000 1.038 426 V CB -0.696 31.211 31.823 0.139 0.000 0.651 426 V HN 0.508 nan 8.190 nan 0.000 0.450 427 Q N -0.867 118.957 119.800 0.039 0.000 2.083 427 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 427 Q C 2.537 178.549 176.000 0.020 0.000 0.969 427 Q CA 1.599 57.420 55.803 0.029 0.000 0.838 427 Q CB -0.227 28.527 28.738 0.026 0.000 0.900 427 Q HN 0.572 nan 8.270 nan 0.000 0.436 428 S N 1.325 117.035 115.700 0.016 0.000 2.353 428 S HA -0.146 4.325 4.470 0.000 0.000 0.222 428 S C 2.024 176.631 174.600 0.011 0.000 1.035 428 S CA 1.078 59.284 58.200 0.011 0.000 1.025 428 S CB -0.357 62.846 63.200 0.006 0.000 0.902 428 S HN 0.263 nan 8.310 nan 0.000 0.440 429 L N 0.954 122.185 121.223 0.014 0.000 1.989 429 L HA -0.137 4.203 4.340 0.000 0.000 0.211 429 L C 2.424 179.304 176.870 0.017 0.000 1.071 429 L CA 1.182 56.031 54.840 0.015 0.000 0.749 429 L CB -1.006 41.065 42.059 0.020 0.000 0.890 429 L HN 0.202 nan 8.230 nan 0.000 0.431 430 V N -0.291 119.636 119.914 0.021 0.000 2.282 430 V HA -0.388 3.733 4.120 0.000 0.000 0.249 430 V C 2.551 178.653 176.094 0.014 0.000 1.057 430 V CA 2.163 64.475 62.300 0.019 0.000 1.032 430 V CB -0.535 31.301 31.823 0.021 0.000 0.645 430 V HN 0.523 nan 8.190 nan 0.000 0.447 431 Q N -0.428 119.379 119.800 0.013 0.000 2.084 431 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 431 Q C 2.269 178.274 176.000 0.008 0.000 0.978 431 Q CA 1.913 57.721 55.803 0.010 0.000 0.844 431 Q CB -0.502 28.241 28.738 0.009 0.000 0.898 431 Q HN 0.699 nan 8.270 nan 0.000 0.426 432 G N -0.510 108.295 108.800 0.008 0.000 2.418 432 G HA2 -0.208 3.753 3.960 0.000 0.000 0.217 432 G HA3 -0.208 3.753 3.960 0.000 0.000 0.217 432 G C 1.382 176.286 174.900 0.007 0.000 1.158 432 G CA 0.965 46.069 45.100 0.007 0.000 0.771 432 G HN 0.287 nan 8.290 nan 0.000 0.545 433 V N 0.894 120.813 119.914 0.008 0.000 2.307 433 V HA -0.152 3.968 4.120 0.000 0.000 0.245 433 V C 3.144 179.242 176.094 0.007 0.000 1.045 433 V CA 2.297 64.602 62.300 0.008 0.000 1.024 433 V CB -0.951 30.878 31.823 0.010 0.000 0.651 433 V HN 0.369 nan 8.190 nan 0.000 0.449 434 T N 0.489 115.047 114.554 0.007 0.000 2.759 434 T HA -0.137 4.213 4.350 0.000 0.000 0.269 434 T C 1.841 176.545 174.700 0.005 0.000 1.042 434 T CA 1.589 63.693 62.100 0.006 0.000 1.140 434 T CB -0.579 68.292 68.868 0.006 0.000 0.864 434 T HN 0.625 nan 8.240 nan 0.000 0.455 435 G N 0.158 108.962 108.800 0.005 0.000 2.448 435 G HA2 0.281 4.241 3.960 0.000 0.000 0.218 435 G HA3 0.281 4.241 3.960 0.000 0.000 0.218 435 G C 1.191 176.093 174.900 0.004 0.000 1.135 435 G CA 0.705 45.808 45.100 0.004 0.000 0.784 435 G HN 0.863 nan 8.290 nan 0.000 0.543 436 G N -0.108 108.695 108.800 0.004 0.000 2.134 436 G HA2 -0.241 3.719 3.960 0.000 0.000 0.209 436 G HA3 -0.241 3.719 3.960 0.000 0.000 0.209 436 G C 0.857 175.759 174.900 0.004 0.000 0.993 436 G CA 0.248 45.350 45.100 0.004 0.000 0.669 436 G HN 0.656 nan 8.290 nan 0.000 0.519 437 I N -0.755 119.817 120.570 0.004 0.000 3.793 437 I HA 0.494 4.665 4.170 0.000 0.000 0.315 437 I C 0.977 177.096 176.117 0.003 0.000 1.275 437 I CA 0.429 61.731 61.300 0.003 0.000 1.214 437 I CB 0.124 38.126 38.000 0.003 0.000 1.018 437 I HN 0.181 nan 8.210 nan 0.000 0.439 438 M N 0.892 120.494 119.600 0.004 0.000 2.365 438 M HA 0.300 4.780 4.480 0.000 0.000 0.287 438 M C -0.589 175.714 176.300 0.005 0.000 1.154 438 M CA -0.477 54.825 55.300 0.004 0.000 0.941 438 M CB 2.943 35.546 32.600 0.005 0.000 1.704 438 M HN 0.096 nan 8.290 nan 0.000 0.479 439 S N 1.865 117.568 115.700 0.005 0.000 2.564 439 S HA 0.267 4.737 4.470 0.000 0.000 0.278 439 S C 0.650 175.254 174.600 0.007 0.000 1.333 439 S CA -0.588 57.615 58.200 0.005 0.000 1.048 439 S CB 1.459 64.662 63.200 0.005 0.000 0.900 439 S HN 0.777 nan 8.310 nan 0.000 0.505 440 K N 1.569 121.974 120.400 0.007 0.000 2.152 440 K HA -0.160 4.160 4.320 0.000 0.000 0.206 440 K C 2.019 178.625 176.600 0.010 0.000 1.048 440 K CA 1.650 57.942 56.287 0.009 0.000 0.933 440 K CB -0.150 32.355 32.500 0.009 0.000 0.721 440 K HN 0.734 nan 8.250 nan 0.000 0.447 441 E N -0.088 120.117 120.200 0.008 0.000 2.013 441 E HA -0.206 4.144 4.350 0.000 0.000 0.202 441 E C 2.014 178.618 176.600 0.007 0.000 1.018 441 E CA 2.152 58.556 56.400 0.007 0.000 0.834 441 E CB -0.189 29.515 29.700 0.006 0.000 0.770 441 E HN 0.271 nan 8.360 nan 0.000 0.459 442 T N 1.030 115.587 114.554 0.005 0.000 2.737 442 T HA -0.240 4.110 4.350 0.000 0.000 0.269 442 T C 1.903 176.605 174.700 0.005 0.000 1.040 442 T CA 1.339 63.441 62.100 0.004 0.000 1.142 442 T CB -0.360 68.510 68.868 0.003 0.000 0.861 442 T HN 0.300 nan 8.240 nan 0.000 0.456 443 A N 1.119 123.943 122.820 0.008 0.000 1.858 443 A HA -0.062 4.258 4.320 0.000 0.000 0.216 443 A C 2.636 180.229 177.584 0.015 0.000 1.190 443 A CA 1.602 53.646 52.037 0.011 0.000 0.617 443 A CB -1.164 17.844 19.000 0.014 0.000 0.827 443 A HN 0.341 nan 8.150 nan 0.000 0.443 444 V N -0.003 119.922 119.914 0.017 0.000 2.324 444 V HA -0.302 3.818 4.120 0.000 0.000 0.250 444 V C 3.034 179.138 176.094 0.017 0.000 1.060 444 V CA 2.122 64.435 62.300 0.022 0.000 1.042 444 V CB -1.255 30.580 31.823 0.020 0.000 0.650 444 V HN 0.636 nan 8.190 nan 0.000 0.450 445 A N -0.810 122.016 122.820 0.009 0.000 2.019 445 A HA -0.160 4.160 4.320 0.000 0.000 0.219 445 A C 2.264 179.846 177.584 -0.004 0.000 1.164 445 A CA 1.289 53.328 52.037 0.002 0.000 0.644 445 A CB -0.339 18.661 19.000 -0.000 0.000 0.805 445 A HN 0.390 nan 8.150 nan 0.000 0.449 446 R N -0.150 120.348 120.500 -0.003 0.000 2.280 446 R HA 0.064 4.404 4.340 0.000 0.000 0.195 446 R C 0.216 176.505 176.300 -0.018 0.000 0.935 446 R CA -0.141 55.951 56.100 -0.013 0.000 1.033 446 R CB -0.656 29.638 30.300 -0.010 0.000 0.964 446 R HN 0.511 nan 8.270 nan 0.000 0.489 447 N N 2.346 121.046 118.700 0.001 0.000 2.447 447 N HA -0.018 4.723 4.740 0.000 0.000 0.263 447 N C -1.891 173.600 175.510 -0.032 0.000 1.226 447 N CA -1.188 51.871 53.050 0.015 0.000 0.906 447 N CB 1.464 39.990 38.487 0.066 0.000 1.060 447 N HN -0.098 nan 8.380 nan 0.000 0.468 448 P HA 0.003 nan 4.420 nan 0.000 0.226 448 P C 0.373 177.462 177.300 -0.351 0.000 1.153 448 P CA 1.033 63.963 63.100 -0.284 0.000 0.777 448 P CB 0.011 31.445 31.700 -0.443 0.000 0.794 449 F N -1.475 118.472 119.950 -0.004 0.000 2.773 449 F HA 0.083 4.610 4.527 0.000 0.000 0.304 449 F C 0.728 176.526 175.800 -0.003 0.000 1.129 449 F CA -0.087 57.912 58.000 -0.003 0.000 1.378 449 F CB 0.084 39.083 39.000 -0.001 0.000 1.095 449 F HN -0.336 nan 8.300 nan 0.000 0.565 450 V N 0.485 120.460 119.914 0.102 0.000 2.370 450 V HA 0.384 4.504 4.120 0.000 0.000 0.283 450 V C 0.660 176.772 176.094 0.029 0.000 1.023 450 V CA -0.015 62.325 62.300 0.066 0.000 0.857 450 V CB 0.981 32.834 31.823 0.050 0.000 0.985 450 V HN 0.292 nan 8.190 nan 0.000 0.443 451 Q N 3.105 122.923 119.800 0.030 0.000 2.063 451 Q HA 0.144 4.484 4.340 0.000 0.000 0.194 451 Q C 1.053 177.058 176.000 0.008 0.000 0.974 451 Q CA 1.283 57.094 55.803 0.014 0.000 0.827 451 Q CB -0.567 28.182 28.738 0.018 0.000 0.902 451 Q HN 0.959 nan 8.270 nan 0.000 0.462 452 D N 0.771 121.179 120.400 0.013 0.000 2.441 452 D HA 0.492 5.132 4.640 0.000 0.000 0.231 452 D C -2.118 174.188 176.300 0.011 0.000 1.073 452 D CA -1.029 52.976 54.000 0.008 0.000 0.850 452 D CB 0.981 41.786 40.800 0.008 0.000 1.062 452 D HN 0.223 nan 8.370 nan 0.000 0.524 453 P HA -0.105 nan 4.420 nan 0.000 0.216 453 P C 1.966 179.272 177.300 0.009 0.000 1.150 453 P CA 2.190 65.296 63.100 0.009 0.000 0.843 453 P CB 0.308 32.011 31.700 0.005 0.000 0.787 454 E N 0.055 120.259 120.200 0.007 0.000 2.031 454 E HA -0.244 4.106 4.350 0.000 0.000 0.193 454 E C 2.165 178.770 176.600 0.008 0.000 0.994 454 E CA 2.075 58.479 56.400 0.007 0.000 0.800 454 E CB -1.891 27.812 29.700 0.005 0.000 0.752 454 E HN 0.422 nan 8.360 nan 0.000 0.447 455 E N -0.015 120.190 120.200 0.009 0.000 2.106 455 E HA -0.019 4.331 4.350 0.000 0.000 0.192 455 E C 2.190 178.797 176.600 0.011 0.000 0.984 455 E CA 2.180 58.586 56.400 0.009 0.000 0.806 455 E CB -1.070 28.637 29.700 0.010 0.000 0.750 455 E HN 0.861 nan 8.360 nan 0.000 0.458 456 E N -0.272 119.936 120.200 0.014 0.000 2.216 456 E HA 0.330 4.680 4.350 0.000 0.000 0.192 456 E C 2.454 179.063 176.600 0.014 0.000 0.988 456 E CA 1.412 57.822 56.400 0.016 0.000 0.834 456 E CB -1.132 28.583 29.700 0.024 0.000 0.772 456 E HN 1.061 nan 8.360 nan 0.000 0.479 457 L N 0.274 121.505 121.223 0.012 0.000 2.109 457 L HA 0.555 4.895 4.340 0.000 0.000 0.207 457 L C 3.021 179.896 176.870 0.008 0.000 1.086 457 L CA 2.267 57.113 54.840 0.010 0.000 0.760 457 L CB -1.445 40.619 42.059 0.009 0.000 0.910 457 L HN 0.643 nan 8.230 nan 0.000 0.437 458 A N -0.166 122.658 122.820 0.007 0.000 1.930 458 A HA 0.018 4.338 4.320 0.000 0.000 0.217 458 A C 2.729 180.316 177.584 0.006 0.000 1.175 458 A CA 2.408 54.449 52.037 0.006 0.000 0.627 458 A CB -0.766 18.238 19.000 0.006 0.000 0.815 458 A HN 0.851 nan 8.150 nan 0.000 0.443 459 R N -0.614 119.889 120.500 0.007 0.000 2.075 459 R HA 0.083 4.423 4.340 0.000 0.000 0.232 459 R C 2.413 178.716 176.300 0.004 0.000 1.126 459 R CA 2.126 58.230 56.100 0.006 0.000 0.963 459 R CB -2.039 28.265 30.300 0.007 0.000 0.858 459 R HN 1.099 nan 8.270 nan 0.000 0.435 460 I N 0.550 121.123 120.570 0.006 0.000 2.493 460 I HA 0.133 4.303 4.170 0.000 0.000 0.254 460 I C 2.569 178.689 176.117 0.004 0.000 1.160 460 I CA 2.424 63.727 61.300 0.005 0.000 1.445 460 I CB -1.604 36.400 38.000 0.007 0.000 1.086 460 I HN 0.715 nan 8.210 nan 0.000 0.433 461 E N 0.781 120.984 120.200 0.004 0.000 2.028 461 E HA -0.137 4.213 4.350 0.000 0.000 0.190 461 E C 2.216 178.818 176.600 0.003 0.000 0.984 461 E CA 1.974 58.376 56.400 0.004 0.000 0.800 461 E CB -1.312 28.390 29.700 0.004 0.000 0.758 461 E HN 1.041 nan 8.360 nan 0.000 0.448 462 E N 0.199 120.401 120.200 0.003 0.000 2.265 462 E HA -0.017 4.333 4.350 0.000 0.000 0.196 462 E C 2.142 178.743 176.600 0.001 0.000 0.996 462 E CA 1.984 58.385 56.400 0.002 0.000 0.832 462 E CB -1.155 28.546 29.700 0.002 0.000 0.756 462 E HN 0.849 nan 8.360 nan 0.000 0.491 463 E N -0.842 119.358 120.200 0.001 0.000 2.072 463 E HA 0.087 4.437 4.350 0.000 0.000 0.190 463 E C 2.494 179.093 176.600 -0.000 0.000 0.982 463 E CA 2.589 58.988 56.400 -0.000 0.000 0.803 463 E CB -1.101 28.599 29.700 -0.001 0.000 0.755 463 E HN 0.947 nan 8.360 nan 0.000 0.453 464 M N 0.979 120.579 119.600 0.001 0.000 2.099 464 M HA 0.003 4.483 4.480 0.000 0.000 0.262 464 M C 2.402 178.702 176.300 0.001 0.000 1.067 464 M CA 2.729 58.029 55.300 0.001 0.000 1.124 464 M CB -2.164 30.437 32.600 0.001 0.000 1.353 464 M HN 0.852 nan 8.290 nan 0.000 0.410 465 N N 0.339 119.039 118.700 0.001 0.000 2.609 465 N HA 0.218 4.959 4.740 0.000 0.000 0.190 465 N C 1.728 177.238 175.510 0.000 0.000 1.157 465 N CA 2.569 55.620 53.050 0.001 0.000 0.918 465 N CB -0.834 37.654 38.487 0.001 0.000 0.978 465 N HN 1.034 nan 8.380 nan 0.000 0.448 466 Q N -1.605 118.195 119.800 -0.000 0.000 2.377 466 Q HA 0.503 4.843 4.340 0.000 0.000 0.193 466 Q C 1.594 177.594 176.000 -0.001 0.000 0.986 466 Q CA 0.994 56.797 55.803 -0.001 0.000 0.851 466 Q CB -0.780 27.958 28.738 -0.001 0.000 0.986 466 Q HN 1.125 nan 8.270 nan 0.000 0.559 467 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 467 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 467 Y CA 0.000 58.099 58.100 -0.002 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