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 2dw0_1_B DATA FIRST_RESID 196 DATA SEQUENCE PFRFVELVLV VDKAMVTKNN GDLDKIKTRM YEIVNTVNEI YRYMYIHVAL DATA SEQUENCE VGLEIWSNED KITVKPEAGY TLNAFGEWRK TDLLTRKKHD NAQLLTAIDL DATA SEQUENCE DRVIGLAYVG SMcHPKRSTG IIQDYSEINL VVAVIMAHEM GHNLGINHDS DATA SEQUENCE GYcScGDYAc IMRPEISPEP STFFSNcSYF ECWDFIMNHN PEcILNEPLG DATA SEQUENCE TDIISPPVcG NELLEVGEEc DcGTPENcQN EccDAATcKL KSGSQcGHGD DATA SEQUENCE ccEQcKFSKS GTEcRASMSE cDPAEHcTGQ SSEcPADVFH KNGQPcLDNY DATA SEQUENCE GYcYNGNcPI MYHQcYDLFG ADVYEAEDSc FERNQKGNYY GYcRKENGNK DATA SEQUENCE IPcAPEDVKc GRLYcKDNSP GQNNPcKMFY SNEDEHKGMV LPGTKcADGK DATA SEQUENCE VcSNGHcVDV ATAY 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 196 P HA 0.000 nan 4.420 nan 0.000 0.216 196 P C 0.000 177.395 177.300 0.158 0.000 1.155 196 P CA 0.000 63.167 63.100 0.111 0.000 0.800 196 P CB 0.000 31.719 31.700 0.031 0.000 0.726 197 F N 2.345 122.389 119.950 0.156 0.000 2.408 197 F HA 0.501 5.030 4.527 0.003 0.000 0.344 197 F C 1.214 176.982 175.800 -0.054 0.000 1.112 197 F CA -0.431 57.570 58.000 0.001 0.000 1.096 197 F CB 1.179 39.993 39.000 -0.309 0.000 1.129 197 F HN -0.330 nan 8.300 nan 0.000 0.486 198 R N 2.867 123.427 120.500 0.100 0.000 2.528 198 R HA 0.476 4.817 4.340 0.003 0.000 0.271 198 R C -1.330 174.923 176.300 -0.079 0.000 1.056 198 R CA -0.639 55.542 56.100 0.136 0.000 1.117 198 R CB 0.831 31.185 30.300 0.089 0.000 1.085 198 R HN 0.491 nan 8.270 nan 0.000 0.530 199 F N -0.238 119.805 119.950 0.156 0.000 2.518 199 F HA 0.312 4.841 4.527 0.003 0.000 0.323 199 F C -0.023 175.826 175.800 0.082 0.000 1.129 199 F CA -1.012 57.079 58.000 0.152 0.000 0.920 199 F CB 1.932 41.026 39.000 0.158 0.000 1.160 199 F HN -0.044 nan 8.300 nan 0.000 0.440 200 V N 2.960 122.992 119.914 0.196 0.000 2.333 200 V HA 0.215 4.337 4.120 0.003 0.000 0.274 200 V C -0.200 175.980 176.094 0.144 0.000 1.028 200 V CA -0.796 61.572 62.300 0.113 0.000 0.851 200 V CB 1.101 32.924 31.823 -0.000 0.000 1.000 200 V HN 0.691 nan 8.190 nan 0.000 0.456 201 E N 4.270 124.556 120.200 0.143 0.000 1.996 201 E HA 0.285 4.636 4.350 0.003 0.000 0.280 201 E C -0.658 176.036 176.600 0.156 0.000 1.092 201 E CA -0.474 56.011 56.400 0.142 0.000 0.862 201 E CB 1.354 31.130 29.700 0.127 0.000 1.066 201 E HN 0.450 nan 8.360 nan 0.000 0.396 202 L N 4.192 125.499 121.223 0.140 0.000 2.307 202 L HA 0.333 4.675 4.340 0.003 0.000 0.282 202 L C -1.005 175.941 176.870 0.127 0.000 1.051 202 L CA -0.583 54.345 54.840 0.146 0.000 0.804 202 L CB 1.474 43.603 42.059 0.116 0.000 1.197 202 L HN 0.185 nan 8.230 nan 0.000 0.431 203 V N 6.456 126.450 119.914 0.133 0.000 2.448 203 V HA 0.453 4.575 4.120 0.003 0.000 0.295 203 V C -0.047 176.105 176.094 0.095 0.000 1.025 203 V CA -0.560 61.761 62.300 0.036 0.000 0.859 203 V CB 1.620 33.316 31.823 -0.212 0.000 0.988 203 V HN 0.637 nan 8.190 nan 0.000 0.431 204 L N 5.075 126.335 121.223 0.062 0.000 2.331 204 L HA 0.732 5.074 4.340 0.003 0.000 0.275 204 L C -0.771 176.084 176.870 -0.025 0.000 1.022 204 L CA -0.819 54.042 54.840 0.034 0.000 0.812 204 L CB 2.138 44.199 42.059 0.004 0.000 1.257 204 L HN 0.339 nan 8.230 nan 0.000 0.435 205 V N 2.947 122.789 119.914 -0.120 0.000 2.588 205 V HA 0.424 4.545 4.120 0.003 0.000 0.304 205 V C -0.342 175.464 176.094 -0.481 0.000 1.042 205 V CA -0.675 61.409 62.300 -0.361 0.000 0.877 205 V CB 2.253 33.812 31.823 -0.441 0.000 0.996 205 V HN 0.389 nan 8.190 nan 0.000 0.425 206 V N 4.367 123.991 119.914 -0.484 0.000 2.384 206 V HA 0.394 4.516 4.120 0.003 0.000 0.287 206 V C -0.155 175.740 176.094 -0.332 0.000 1.020 206 V CA -0.707 61.391 62.300 -0.336 0.000 0.850 206 V CB 1.760 33.468 31.823 -0.193 0.000 0.987 206 V HN 1.044 nan 8.190 nan 0.000 0.436 207 D N 3.957 124.230 120.400 -0.210 0.000 2.377 207 D HA 0.063 4.705 4.640 0.003 0.000 0.245 207 D C 1.013 177.364 176.300 0.085 0.000 1.196 207 D CA -0.572 53.446 54.000 0.030 0.000 0.962 207 D CB 1.117 41.959 40.800 0.070 0.000 1.127 207 D HN 0.441 nan 8.370 nan 0.000 0.471 208 K N 0.083 120.580 120.400 0.161 0.000 2.147 208 K HA -0.140 4.181 4.320 0.003 0.000 0.205 208 K C 1.889 178.517 176.600 0.046 0.000 1.049 208 K CA 1.248 57.594 56.287 0.098 0.000 0.936 208 K CB -0.371 32.180 32.500 0.085 0.000 0.722 208 K HN 0.486 nan 8.250 nan 0.000 0.446 209 A N 1.089 123.931 122.820 0.038 0.000 1.902 209 A HA -0.176 4.146 4.320 0.003 0.000 0.217 209 A C 2.119 179.703 177.584 0.001 0.000 1.181 209 A CA 1.607 53.653 52.037 0.015 0.000 0.623 209 A CB -0.460 18.547 19.000 0.012 0.000 0.818 209 A HN 0.467 nan 8.150 nan 0.000 0.443 210 M N -0.522 119.072 119.600 -0.009 0.000 2.229 210 M HA -0.093 4.389 4.480 0.003 0.000 0.264 210 M C 1.887 178.174 176.300 -0.022 0.000 1.063 210 M CA 1.254 56.538 55.300 -0.025 0.000 1.114 210 M CB -0.135 32.436 32.600 -0.049 0.000 1.387 210 M HN 0.248 nan 8.290 nan 0.000 0.420 211 V N 0.057 119.964 119.914 -0.010 0.000 2.261 211 V HA -0.275 3.847 4.120 0.003 0.000 0.246 211 V C 2.224 178.315 176.094 -0.004 0.000 1.047 211 V CA 2.383 64.679 62.300 -0.006 0.000 1.015 211 V CB -1.185 30.647 31.823 0.015 0.000 0.642 211 V HN 0.517 nan 8.190 nan 0.000 0.446 212 T N -0.372 114.183 114.554 0.002 0.000 2.684 212 T HA -0.283 4.069 4.350 0.003 0.000 0.267 212 T C 1.941 176.637 174.700 -0.007 0.000 1.036 212 T CA 1.919 64.019 62.100 0.000 0.000 1.148 212 T CB -0.287 68.583 68.868 0.003 0.000 0.863 212 T HN 0.450 nan 8.240 nan 0.000 0.436 213 K N 1.095 121.489 120.400 -0.010 0.000 2.152 213 K HA -0.091 4.231 4.320 0.003 0.000 0.206 213 K C 1.405 177.994 176.600 -0.018 0.000 1.048 213 K CA 1.141 57.419 56.287 -0.015 0.000 0.933 213 K CB -0.051 32.438 32.500 -0.018 0.000 0.721 213 K HN 0.225 nan 8.250 nan 0.000 0.447 214 N N 1.392 120.080 118.700 -0.019 0.000 2.295 214 N HA -0.052 4.689 4.740 0.003 0.000 0.221 214 N C -0.448 175.052 175.510 -0.017 0.000 1.129 214 N CA 0.109 53.146 53.050 -0.022 0.000 0.836 214 N CB 0.188 38.657 38.487 -0.029 0.000 1.040 214 N HN 0.232 nan 8.380 nan 0.000 0.494 215 N N 0.819 119.512 118.700 -0.012 0.000 2.721 215 N HA -0.234 4.508 4.740 0.003 0.000 0.249 215 N C 0.745 176.252 175.510 -0.006 0.000 1.072 215 N CA 1.050 54.095 53.050 -0.008 0.000 0.710 215 N CB -1.315 37.166 38.487 -0.009 0.000 0.993 215 N HN 0.509 nan 8.380 nan 0.000 0.547 216 G N -0.632 108.165 108.800 -0.005 0.000 2.166 216 G HA2 -0.336 3.626 3.960 0.003 0.000 0.260 216 G HA3 -0.336 3.626 3.960 0.003 0.000 0.260 216 G C -0.239 174.658 174.900 -0.005 0.000 0.986 216 G CA 0.343 45.442 45.100 -0.002 0.000 0.683 216 G HN 0.723 nan 8.290 nan 0.000 0.527 217 D N 0.756 121.150 120.400 -0.011 0.000 2.435 217 D HA 0.310 4.952 4.640 0.003 0.000 0.230 217 D C 1.931 178.218 176.300 -0.023 0.000 1.215 217 D CA -0.420 53.572 54.000 -0.014 0.000 0.947 217 D CB -0.152 40.638 40.800 -0.016 0.000 1.048 217 D HN 0.268 nan 8.370 nan 0.000 0.512 218 L N 2.204 123.416 121.223 -0.019 0.000 2.141 218 L HA -0.125 4.216 4.340 0.003 0.000 0.209 218 L C 1.816 178.658 176.870 -0.046 0.000 1.094 218 L CA 0.785 55.607 54.840 -0.030 0.000 0.763 218 L CB -0.224 41.827 42.059 -0.014 0.000 0.908 218 L HN 0.333 nan 8.230 nan 0.000 0.437 219 D N 0.629 121.013 120.400 -0.027 0.000 2.117 219 D HA -0.243 4.398 4.640 0.003 0.000 0.197 219 D C 2.234 178.502 176.300 -0.052 0.000 0.987 219 D CA 1.349 55.334 54.000 -0.025 0.000 0.829 219 D CB 0.136 40.936 40.800 -0.001 0.000 0.961 219 D HN 0.093 nan 8.370 nan 0.000 0.460 220 K N -0.072 120.301 120.400 -0.046 0.000 2.057 220 K HA -0.110 4.212 4.320 0.003 0.000 0.207 220 K C 2.254 178.802 176.600 -0.087 0.000 1.049 220 K CA 1.116 57.372 56.287 -0.052 0.000 0.931 220 K CB -0.180 32.297 32.500 -0.037 0.000 0.714 220 K HN 0.224 nan 8.250 nan 0.000 0.440 221 I N 1.173 121.686 120.570 -0.094 0.000 2.179 221 I HA -0.283 3.888 4.170 0.003 0.000 0.242 221 I C 2.231 178.223 176.117 -0.208 0.000 1.088 221 I CA 1.400 62.628 61.300 -0.120 0.000 1.357 221 I CB -0.163 37.779 38.000 -0.098 0.000 1.051 221 I HN 0.171 nan 8.210 nan 0.000 0.409 222 K N 0.159 120.403 120.400 -0.259 0.000 2.097 222 K HA -0.139 4.182 4.320 0.003 0.000 0.206 222 K C 2.067 178.161 176.600 -0.843 0.000 1.049 222 K CA 1.863 57.829 56.287 -0.535 0.000 0.933 222 K CB -0.334 31.920 32.500 -0.412 0.000 0.717 222 K HN 0.307 nan 8.250 nan 0.000 0.442 223 T N 0.909 115.217 114.554 -0.410 0.000 2.746 223 T HA -0.106 4.246 4.350 0.003 0.000 0.267 223 T C 1.803 176.409 174.700 -0.157 0.000 1.039 223 T CA 1.037 63.017 62.100 -0.200 0.000 1.142 223 T CB -0.086 68.758 68.868 -0.039 0.000 0.866 223 T HN 0.224 nan 8.240 nan 0.000 0.444 224 R N 0.392 120.799 120.500 -0.155 0.000 2.073 224 R HA -0.023 4.319 4.340 0.003 0.000 0.234 224 R C 2.530 178.771 176.300 -0.100 0.000 1.134 224 R CA 1.230 57.273 56.100 -0.095 0.000 0.952 224 R CB -0.342 29.906 30.300 -0.086 0.000 0.850 224 R HN 0.329 nan 8.270 nan 0.000 0.433 225 M N -0.283 119.202 119.600 -0.191 0.000 2.108 225 M HA -0.185 4.296 4.480 0.003 0.000 0.261 225 M C 2.092 178.388 176.300 -0.005 0.000 1.066 225 M CA 1.639 56.857 55.300 -0.137 0.000 1.107 225 M CB -1.139 31.336 32.600 -0.208 0.000 1.356 225 M HN 0.230 nan 8.290 nan 0.000 0.406 226 Y N 0.374 120.678 120.300 0.007 0.000 2.145 226 Y HA -0.204 4.347 4.550 0.003 0.000 0.286 226 Y C 2.606 178.514 175.900 0.014 0.000 1.145 226 Y CA 0.334 58.440 58.100 0.011 0.000 1.148 226 Y CB -0.352 38.113 38.460 0.007 0.000 0.981 226 Y HN 0.249 nan 8.280 nan 0.000 0.507 227 E N 0.639 120.934 120.200 0.158 0.000 2.051 227 E HA -0.195 4.156 4.350 0.003 0.000 0.192 227 E C 2.178 178.821 176.600 0.071 0.000 0.991 227 E CA 1.155 57.610 56.400 0.092 0.000 0.799 227 E CB -0.429 29.303 29.700 0.053 0.000 0.748 227 E HN 0.565 nan 8.360 nan 0.000 0.449 228 I N 0.608 121.212 120.570 0.056 0.000 2.179 228 I HA -0.246 3.926 4.170 0.003 0.000 0.242 228 I C 2.394 178.557 176.117 0.077 0.000 1.088 228 I CA 0.836 62.166 61.300 0.050 0.000 1.357 228 I CB -0.210 37.808 38.000 0.030 0.000 1.051 228 I HN -0.064 nan 8.210 nan 0.000 0.409 229 V N 0.938 120.910 119.914 0.096 0.000 2.515 229 V HA -0.256 3.866 4.120 0.003 0.000 0.250 229 V C 2.141 178.302 176.094 0.112 0.000 1.058 229 V CA 2.083 64.450 62.300 0.112 0.000 1.064 229 V CB -1.006 30.892 31.823 0.125 0.000 0.675 229 V HN 0.488 nan 8.190 nan 0.000 0.461 230 N N 0.500 119.261 118.700 0.101 0.000 2.084 230 N HA -0.177 4.565 4.740 0.003 0.000 0.190 230 N C 1.791 177.353 175.510 0.086 0.000 1.030 230 N CA 2.232 55.332 53.050 0.083 0.000 0.849 230 N CB -0.289 38.238 38.487 0.068 0.000 1.012 230 N HN 0.427 nan 8.380 nan 0.000 0.423 231 T N -0.437 114.164 114.554 0.078 0.000 2.746 231 T HA -0.072 4.280 4.350 0.003 0.000 0.267 231 T C 1.937 176.701 174.700 0.105 0.000 1.039 231 T CA 1.246 63.387 62.100 0.067 0.000 1.142 231 T CB -0.429 68.462 68.868 0.038 0.000 0.866 231 T HN 0.030 nan 8.240 nan 0.000 0.444 232 V N 2.376 122.372 119.914 0.137 0.000 2.392 232 V HA -0.198 3.924 4.120 0.003 0.000 0.249 232 V C 2.474 178.757 176.094 0.315 0.000 1.059 232 V CA 1.843 64.282 62.300 0.231 0.000 1.051 232 V CB -0.772 31.187 31.823 0.226 0.000 0.658 232 V HN 0.480 nan 8.190 nan 0.000 0.455 233 N N 0.199 119.033 118.700 0.225 0.000 2.104 233 N HA -0.190 4.551 4.740 0.003 0.000 0.190 233 N C 1.805 177.468 175.510 0.254 0.000 1.024 233 N CA 1.458 54.651 53.050 0.238 0.000 0.853 233 N CB -0.104 38.478 38.487 0.159 0.000 1.008 233 N HN 0.392 nan 8.380 nan 0.000 0.424 234 E N 0.213 120.522 120.200 0.182 0.000 2.106 234 E HA -0.060 4.291 4.350 0.003 0.000 0.192 234 E C 2.121 178.847 176.600 0.209 0.000 0.984 234 E CA 0.502 56.993 56.400 0.152 0.000 0.806 234 E CB -0.221 29.539 29.700 0.099 0.000 0.750 234 E HN 0.542 nan 8.360 nan 0.000 0.458 235 I N -0.085 120.606 120.570 0.201 0.000 2.286 235 I HA -0.274 3.898 4.170 0.003 0.000 0.248 235 I C 1.763 178.051 176.117 0.285 0.000 1.115 235 I CA 1.144 62.539 61.300 0.159 0.000 1.392 235 I CB -0.214 37.771 38.000 -0.024 0.000 1.065 235 I HN 0.068 nan 8.210 nan 0.000 0.418 236 Y N 0.166 120.657 120.300 0.318 0.000 2.529 236 Y HA -0.003 4.548 4.550 0.002 0.000 0.290 236 Y C 2.416 178.439 175.900 0.205 0.000 1.177 236 Y CA 0.368 58.657 58.100 0.315 0.000 1.305 236 Y CB -0.310 38.285 38.460 0.224 0.000 1.047 236 Y HN 0.030 nan 8.280 nan 0.000 0.522 237 R N -0.294 120.353 120.500 0.244 0.000 2.103 237 R HA -0.248 4.093 4.340 0.003 0.000 0.242 237 R C 1.299 177.486 176.300 -0.188 0.000 1.142 237 R CA 2.196 58.308 56.100 0.020 0.000 0.960 237 R CB -0.466 29.702 30.300 -0.221 0.000 0.858 237 R HN 0.370 nan 8.270 nan 0.000 0.439 238 Y N -0.693 119.655 120.300 0.079 0.000 2.497 238 Y HA -0.059 4.493 4.550 0.003 0.000 0.292 238 Y C 1.924 177.923 175.900 0.165 0.000 1.137 238 Y CA 0.475 58.591 58.100 0.027 0.000 1.285 238 Y CB 0.005 38.522 38.460 0.095 0.000 0.991 238 Y HN 0.041 nan 8.280 nan 0.000 0.556 239 M N -1.609 118.213 119.600 0.371 0.000 2.561 239 M HA 0.015 4.497 4.480 0.003 0.000 0.238 239 M C -0.258 176.348 176.300 0.510 0.000 1.131 239 M CA 0.424 56.010 55.300 0.476 0.000 1.046 239 M CB -1.059 31.695 32.600 0.256 0.000 1.532 239 M HN 0.421 nan 8.290 nan 0.000 0.497 240 Y N -0.038 120.229 120.300 -0.054 0.000 3.790 240 Y HA -0.205 4.347 4.550 0.003 0.000 0.226 240 Y C -0.217 175.454 175.900 -0.381 0.000 1.257 240 Y CA 0.193 57.858 58.100 -0.725 0.000 1.765 240 Y CB -2.150 35.980 38.460 -0.551 0.000 1.552 240 Y HN 0.230 nan 8.280 nan 0.000 0.650 241 I N 0.165 120.724 120.570 -0.019 0.000 2.533 241 I HA 0.362 4.533 4.170 0.003 0.000 0.290 241 I C -0.123 175.996 176.117 0.002 0.000 1.056 241 I CA -0.896 60.402 61.300 -0.002 0.000 1.057 241 I CB 1.613 39.615 38.000 0.003 0.000 1.240 241 I HN 0.002 nan 8.210 nan 0.000 0.423 242 H N 4.747 123.810 119.070 -0.011 0.000 2.499 242 H HA 0.581 5.139 4.556 0.003 0.000 0.340 242 H C -0.868 174.464 175.328 0.006 0.000 1.148 242 H CA -0.664 55.370 56.048 -0.023 0.000 1.215 242 H CB 2.673 32.324 29.762 -0.185 0.000 1.529 242 H HN 0.154 nan 8.280 nan 0.000 0.510 243 V N 1.798 121.824 119.914 0.185 0.000 2.409 243 V HA 0.595 4.716 4.120 0.003 0.000 0.291 243 V C -0.066 176.113 176.094 0.142 0.000 1.020 243 V CA -0.770 61.599 62.300 0.114 0.000 0.848 243 V CB 1.334 33.188 31.823 0.052 0.000 0.990 243 V HN 0.913 nan 8.190 nan 0.000 0.430 244 A N 4.757 127.666 122.820 0.148 0.000 2.356 244 A HA 0.821 5.143 4.320 0.003 0.000 0.310 244 A C -1.059 176.588 177.584 0.105 0.000 1.075 244 A CA -0.649 51.462 52.037 0.122 0.000 0.746 244 A CB 1.409 20.492 19.000 0.137 0.000 1.221 244 A HN 0.828 nan 8.150 nan 0.000 0.443 245 L N 4.018 125.295 121.223 0.090 0.000 2.325 245 L HA 0.425 4.766 4.340 0.003 0.000 0.284 245 L C 0.856 177.770 176.870 0.073 0.000 1.089 245 L CA 0.445 55.342 54.840 0.096 0.000 0.836 245 L CB 1.162 43.299 42.059 0.130 0.000 1.184 245 L HN 0.801 nan 8.230 nan 0.000 0.444 246 V N 1.997 121.955 119.914 0.073 0.000 3.528 246 V HA 0.712 4.834 4.120 0.003 0.000 0.294 246 V C 0.560 176.679 176.094 0.041 0.000 1.404 246 V CA 0.502 62.834 62.300 0.053 0.000 1.065 246 V CB -0.184 31.676 31.823 0.063 0.000 0.904 246 V HN 0.797 nan 8.190 nan 0.000 0.435 247 G N 0.390 109.215 108.800 0.042 0.000 2.732 247 G HA2 0.613 4.574 3.960 0.003 0.000 0.296 247 G HA3 0.613 4.574 3.960 0.003 0.000 0.296 247 G C -2.308 172.616 174.900 0.040 0.000 1.448 247 G CA -0.559 44.554 45.100 0.022 0.000 0.911 247 G HN 0.501 nan 8.290 nan 0.000 0.528 248 L N 0.524 121.775 121.223 0.046 0.000 2.541 248 L HA 0.679 5.021 4.340 0.003 0.000 0.266 248 L C -0.770 176.114 176.870 0.024 0.000 0.966 248 L CA -0.678 54.182 54.840 0.033 0.000 0.871 248 L CB 1.906 43.998 42.059 0.055 0.000 1.232 248 L HN 0.664 nan 8.230 nan 0.000 0.408 249 E N 5.090 125.288 120.200 -0.002 0.000 2.158 249 E HA 0.596 4.948 4.350 0.003 0.000 0.271 249 E C -1.301 175.226 176.600 -0.121 0.000 0.911 249 E CA -0.606 55.802 56.400 0.014 0.000 0.767 249 E CB 1.358 31.135 29.700 0.127 0.000 1.120 249 E HN 0.679 nan 8.360 nan 0.000 0.405 250 I N 4.122 124.676 120.570 -0.028 0.000 2.382 250 I HA 0.203 4.374 4.170 0.003 0.000 0.286 250 I C -0.528 175.674 176.117 0.141 0.000 1.002 250 I CA -0.861 60.413 61.300 -0.043 0.000 1.135 250 I CB 0.937 38.929 38.000 -0.013 0.000 1.288 250 I HN 0.538 nan 8.210 nan 0.000 0.448 251 W N 5.653 126.934 121.300 -0.031 0.000 1.438 251 W HA 0.131 4.793 4.660 0.002 0.000 0.455 251 W C 1.672 178.172 176.519 -0.031 0.000 0.656 251 W CA -0.765 56.555 57.345 -0.041 0.000 2.049 251 W CB -0.688 28.721 29.460 -0.085 0.000 1.683 251 W HN 0.638 nan 8.180 nan 0.000 0.228 252 S N -0.776 115.031 115.700 0.178 0.000 2.428 252 S HA -0.153 4.319 4.470 0.003 0.000 0.230 252 S C 1.460 176.103 174.600 0.072 0.000 1.014 252 S CA 0.866 59.123 58.200 0.097 0.000 0.957 252 S CB 0.126 63.366 63.200 0.067 0.000 0.784 252 S HN 0.302 nan 8.310 nan 0.000 0.499 253 N N 2.223 120.964 118.700 0.069 0.000 2.240 253 N HA 0.089 4.830 4.740 0.003 0.000 0.187 253 N C 0.447 175.961 175.510 0.007 0.000 1.042 253 N CA 1.176 54.244 53.050 0.030 0.000 0.861 253 N CB -0.030 38.469 38.487 0.021 0.000 1.026 253 N HN 0.829 nan 8.380 nan 0.000 0.441 254 E N 0.364 120.548 120.200 -0.027 0.000 2.366 254 E HA 0.286 4.638 4.350 0.003 0.000 0.278 254 E C -1.675 174.801 176.600 -0.207 0.000 0.923 254 E CA -0.778 55.573 56.400 -0.082 0.000 0.761 254 E CB 1.596 31.235 29.700 -0.101 0.000 1.231 254 E HN -0.149 nan 8.360 nan 0.000 0.443 255 D N 1.631 121.908 120.400 -0.204 0.000 2.423 255 D HA 0.028 4.670 4.640 0.003 0.000 0.238 255 D C 0.391 176.147 176.300 -0.907 0.000 1.142 255 D CA 0.185 53.909 54.000 -0.460 0.000 0.884 255 D CB 1.090 41.796 40.800 -0.157 0.000 1.199 255 D HN 0.413 nan 8.370 nan 0.000 0.438 256 K N 0.720 119.985 120.400 -1.891 0.000 2.393 256 K HA 0.164 4.486 4.320 0.003 0.000 0.193 256 K C 0.618 176.768 176.600 -0.750 0.000 1.026 256 K CA 0.267 55.793 56.287 -1.268 0.000 1.064 256 K CB 0.185 31.815 32.500 -1.449 0.000 0.833 256 K HN 0.475 nan 8.250 nan 0.000 0.521 257 I N -3.904 116.296 120.570 -0.617 0.000 3.174 257 I HA 0.314 4.486 4.170 0.003 0.000 0.313 257 I C -0.764 175.325 176.117 -0.046 0.000 1.155 257 I CA -1.075 60.129 61.300 -0.161 0.000 0.977 257 I CB 2.193 40.214 38.000 0.034 0.000 1.248 257 I HN -0.368 nan 8.210 nan 0.000 0.453 258 T N 2.880 117.500 114.554 0.110 0.000 2.739 258 T HA 0.314 4.665 4.350 0.003 0.000 0.298 258 T C -0.037 174.792 174.700 0.215 0.000 0.929 258 T CA -0.258 61.919 62.100 0.128 0.000 1.014 258 T CB 0.443 69.390 68.868 0.131 0.000 0.914 258 T HN 0.360 nan 8.240 nan 0.000 0.509 259 V N 6.454 126.451 119.914 0.137 0.000 2.370 259 V HA 0.181 4.302 4.120 0.003 0.000 0.257 259 V C 0.623 176.780 176.094 0.106 0.000 1.064 259 V CA -0.161 62.229 62.300 0.149 0.000 0.975 259 V CB -0.480 31.414 31.823 0.120 0.000 1.067 259 V HN 0.701 nan 8.190 nan 0.000 0.485 260 K N 6.899 127.384 120.400 0.142 0.000 2.123 260 K HA 0.448 4.769 4.320 0.003 0.000 0.248 260 K C -1.568 175.068 176.600 0.060 0.000 0.969 260 K CA -1.886 54.431 56.287 0.050 0.000 0.882 260 K CB 1.544 34.009 32.500 -0.060 0.000 1.080 260 K HN 0.183 nan 8.250 nan 0.000 0.441 261 P HA -0.174 nan 4.420 nan 0.000 0.222 261 P C -0.188 177.131 177.300 0.031 0.000 1.147 261 P CA 1.085 64.197 63.100 0.020 0.000 0.790 261 P CB 0.195 31.897 31.700 0.004 0.000 0.780 262 E N 0.419 120.645 120.200 0.042 0.000 2.081 262 E HA 0.228 4.579 4.350 0.003 0.000 0.270 262 E C 1.161 177.824 176.600 0.104 0.000 1.180 262 E CA -0.303 56.135 56.400 0.063 0.000 0.926 262 E CB 0.381 30.123 29.700 0.070 0.000 1.035 262 E HN -0.017 nan 8.360 nan 0.000 0.418 263 A N 4.388 127.244 122.820 0.060 0.000 1.948 263 A HA -0.203 4.119 4.320 0.003 0.000 0.220 263 A C 2.004 179.615 177.584 0.045 0.000 1.177 263 A CA 1.849 53.912 52.037 0.044 0.000 0.636 263 A CB -0.774 18.228 19.000 0.004 0.000 0.815 263 A HN 0.783 nan 8.150 nan 0.000 0.449 264 G N -1.793 107.036 108.800 0.048 0.000 2.418 264 G HA2 -0.276 3.686 3.960 0.003 0.000 0.217 264 G HA3 -0.276 3.686 3.960 0.003 0.000 0.217 264 G C 1.545 176.485 174.900 0.068 0.000 1.158 264 G CA 1.285 46.404 45.100 0.031 0.000 0.771 264 G HN 0.632 nan 8.290 nan 0.000 0.545 265 Y N 1.806 122.125 120.300 0.033 0.000 2.114 265 Y HA -0.143 4.409 4.550 0.003 0.000 0.284 265 Y C 3.103 179.053 175.900 0.084 0.000 1.143 265 Y CA 2.378 60.512 58.100 0.056 0.000 1.135 265 Y CB -0.459 38.028 38.460 0.044 0.000 0.980 265 Y HN 0.186 nan 8.280 nan 0.000 0.499 266 T N 1.413 116.080 114.554 0.188 0.000 2.708 266 T HA -0.219 4.133 4.350 0.003 0.000 0.266 266 T C 1.795 176.553 174.700 0.097 0.000 1.037 266 T CA 1.575 63.761 62.100 0.142 0.000 1.146 266 T CB -0.726 68.244 68.868 0.170 0.000 0.865 266 T HN 0.347 nan 8.240 nan 0.000 0.435 267 L N 1.984 123.250 121.223 0.071 0.000 2.012 267 L HA -0.093 4.249 4.340 0.003 0.000 0.210 267 L C 2.118 179.100 176.870 0.186 0.000 1.073 267 L CA 1.948 56.852 54.840 0.107 0.000 0.748 267 L CB -0.860 41.148 42.059 -0.084 0.000 0.891 267 L HN 0.197 nan 8.230 nan 0.000 0.431 268 N N -0.418 118.333 118.700 0.085 0.000 2.084 268 N HA -0.181 4.561 4.740 0.003 0.000 0.190 268 N C 1.809 177.355 175.510 0.061 0.000 1.030 268 N CA 1.718 54.836 53.050 0.114 0.000 0.849 268 N CB -0.298 38.193 38.487 0.007 0.000 1.012 268 N HN 0.488 nan 8.380 nan 0.000 0.423 269 A N -0.562 122.209 122.820 -0.081 0.000 1.933 269 A HA -0.086 4.236 4.320 0.003 0.000 0.218 269 A C 2.107 179.835 177.584 0.240 0.000 1.175 269 A CA 1.097 53.120 52.037 -0.023 0.000 0.628 269 A CB -1.096 17.793 19.000 -0.186 0.000 0.814 269 A HN 0.492 nan 8.150 nan 0.000 0.444 270 F N 1.172 121.218 119.950 0.160 0.000 2.186 270 F HA 0.029 4.558 4.527 0.002 0.000 0.299 270 F C 2.270 178.288 175.800 0.364 0.000 1.090 270 F CA 1.156 59.338 58.000 0.303 0.000 1.307 270 F CB -0.739 38.399 39.000 0.229 0.000 1.019 270 F HN 0.190 nan 8.300 nan 0.000 0.489 271 G N -0.187 108.746 108.800 0.221 0.000 2.402 271 G HA2 -0.201 3.761 3.960 0.003 0.000 0.216 271 G HA3 -0.201 3.761 3.960 0.003 0.000 0.216 271 G C 1.606 176.534 174.900 0.045 0.000 1.162 271 G CA 0.640 45.803 45.100 0.106 0.000 0.777 271 G HN 0.277 nan 8.290 nan 0.000 0.539 272 E N -0.081 120.177 120.200 0.097 0.000 2.051 272 E HA -0.139 4.212 4.350 0.003 0.000 0.192 272 E C 2.004 178.653 176.600 0.082 0.000 0.991 272 E CA 0.860 57.303 56.400 0.072 0.000 0.799 272 E CB -0.407 29.342 29.700 0.081 0.000 0.748 272 E HN 0.670 nan 8.360 nan 0.000 0.449 273 W N 2.335 123.626 121.300 -0.015 0.000 2.363 273 W HA -0.155 4.506 4.660 0.002 0.000 0.296 273 W C 2.319 178.813 176.519 -0.041 0.000 1.212 273 W CA 1.714 59.063 57.345 0.006 0.000 1.260 273 W CB -0.124 29.395 29.460 0.098 0.000 1.131 273 W HN -0.073 nan 8.180 nan 0.000 0.530 274 R N 1.287 121.654 120.500 -0.221 0.000 2.081 274 R HA -0.195 4.147 4.340 0.003 0.000 0.235 274 R C 2.244 178.357 176.300 -0.312 0.000 1.131 274 R CA 1.963 57.808 56.100 -0.426 0.000 0.960 274 R CB -0.695 29.422 30.300 -0.305 0.000 0.856 274 R HN 0.281 nan 8.270 nan 0.000 0.436 275 K N 0.009 120.293 120.400 -0.193 0.000 2.057 275 K HA -0.091 4.230 4.320 0.003 0.000 0.206 275 K C 1.702 178.207 176.600 -0.157 0.000 1.050 275 K CA 1.895 58.093 56.287 -0.147 0.000 0.935 275 K CB -0.060 32.387 32.500 -0.088 0.000 0.715 275 K HN 0.308 nan 8.250 nan 0.000 0.439 276 T N -2.388 112.066 114.554 -0.168 0.000 3.057 276 T HA 0.004 4.356 4.350 0.003 0.000 0.254 276 T C 1.232 175.811 174.700 -0.202 0.000 1.094 276 T CA 0.645 62.661 62.100 -0.140 0.000 1.088 276 T CB 0.348 69.174 68.868 -0.070 0.000 0.934 276 T HN 0.212 nan 8.240 nan 0.000 0.497 277 D N 0.282 120.442 120.400 -0.399 0.000 3.239 277 D HA 0.154 4.796 4.640 0.003 0.000 0.265 277 D C 1.738 177.748 176.300 -0.483 0.000 1.442 277 D CA -0.080 53.646 54.000 -0.458 0.000 1.178 277 D CB -0.389 40.014 40.800 -0.661 0.000 1.198 277 D HN 0.151 nan 8.370 nan 0.000 0.366 278 L N 1.025 121.742 121.223 -0.843 0.000 2.012 278 L HA -0.036 4.306 4.340 0.003 0.000 0.210 278 L C 2.283 179.057 176.870 -0.161 0.000 1.073 278 L CA 1.511 56.037 54.840 -0.523 0.000 0.748 278 L CB -0.910 40.738 42.059 -0.684 0.000 0.891 278 L HN 0.207 nan 8.230 nan 0.000 0.431 279 L N -0.932 120.233 121.223 -0.097 0.000 2.131 279 L HA -0.176 4.166 4.340 0.003 0.000 0.210 279 L C 2.361 179.211 176.870 -0.033 0.000 1.092 279 L CA 2.142 56.990 54.840 0.013 0.000 0.759 279 L CB -1.004 40.999 42.059 -0.094 0.000 0.903 279 L HN 0.326 nan 8.230 nan 0.000 0.435 280 T N -1.373 113.131 114.554 -0.084 0.000 2.915 280 T HA -0.164 4.188 4.350 0.003 0.000 0.269 280 T C 2.086 176.765 174.700 -0.034 0.000 1.071 280 T CA 1.322 63.387 62.100 -0.058 0.000 1.132 280 T CB -0.036 68.788 68.868 -0.072 0.000 0.878 280 T HN 0.237 nan 8.240 nan 0.000 0.479 281 R N 0.096 120.571 120.500 -0.042 0.000 2.128 281 R HA 0.206 4.548 4.340 0.003 0.000 0.211 281 R C 0.333 176.636 176.300 0.005 0.000 1.067 281 R CA 0.681 56.770 56.100 -0.018 0.000 1.010 281 R CB 0.340 30.623 30.300 -0.027 0.000 0.922 281 R HN -0.002 nan 8.270 nan 0.000 0.457 282 K N 0.234 120.648 120.400 0.024 0.000 2.501 282 K HA 0.243 4.565 4.320 0.003 0.000 0.252 282 K C -1.631 175.081 176.600 0.186 0.000 0.934 282 K CA -0.567 55.754 56.287 0.056 0.000 0.797 282 K CB 1.525 34.015 32.500 -0.017 0.000 1.270 282 K HN -0.232 nan 8.250 nan 0.000 0.431 283 K N 4.560 125.041 120.400 0.134 0.000 2.338 283 K HA 0.175 4.497 4.320 0.003 0.000 0.290 283 K C -0.518 176.210 176.600 0.213 0.000 1.069 283 K CA -0.333 56.032 56.287 0.130 0.000 0.941 283 K CB 0.151 32.683 32.500 0.052 0.000 1.023 283 K HN 0.742 nan 8.250 nan 0.000 0.477 284 H N 0.486 119.556 119.070 0.001 0.000 3.014 284 H HA 0.215 4.773 4.556 0.003 0.000 0.337 284 H C -0.813 174.527 175.328 0.021 0.000 1.320 284 H CA -0.922 55.137 56.048 0.019 0.000 1.128 284 H CB 1.039 30.819 29.762 0.029 0.000 1.862 284 H HN 0.320 nan 8.280 nan 0.000 0.536 285 D N -0.060 120.342 120.400 0.002 0.000 2.301 285 D HA 0.034 4.676 4.640 0.003 0.000 0.206 285 D C 0.239 176.523 176.300 -0.026 0.000 0.979 285 D CA 0.642 54.618 54.000 -0.040 0.000 0.874 285 D CB 0.927 41.751 40.800 0.040 0.000 0.968 285 D HN 0.524 nan 8.370 nan 0.000 0.510 286 N N -0.420 118.332 118.700 0.087 0.000 2.598 286 N HA 0.443 5.185 4.740 0.003 0.000 0.263 286 N C -2.050 173.645 175.510 0.309 0.000 1.254 286 N CA -0.342 52.797 53.050 0.149 0.000 0.863 286 N CB 2.412 40.967 38.487 0.115 0.000 1.586 286 N HN -0.086 nan 8.380 nan 0.000 0.491 287 A N 1.924 124.930 122.820 0.311 0.000 2.455 287 A HA 0.566 4.887 4.320 0.003 0.000 0.300 287 A C -1.500 176.366 177.584 0.471 0.000 1.040 287 A CA -0.582 51.686 52.037 0.384 0.000 0.697 287 A CB 1.792 21.038 19.000 0.409 0.000 1.265 287 A HN 0.511 nan 8.150 nan 0.000 0.407 288 Q N 0.990 121.002 119.800 0.353 0.000 2.353 288 Q HA 0.493 4.834 4.340 0.003 0.000 0.268 288 Q C -1.453 174.511 176.000 -0.060 0.000 1.045 288 Q CA -0.765 55.159 55.803 0.201 0.000 0.811 288 Q CB 2.552 31.353 28.738 0.105 0.000 1.305 288 Q HN 0.715 nan 8.270 nan 0.000 0.447 289 L N 2.690 123.615 121.223 -0.498 0.000 2.275 289 L HA 0.410 4.752 4.340 0.003 0.000 0.288 289 L C -1.395 175.230 176.870 -0.409 0.000 1.046 289 L CA -0.420 53.941 54.840 -0.799 0.000 0.805 289 L CB 0.730 41.894 42.059 -1.492 0.000 1.193 289 L HN 0.469 nan 8.230 nan 0.000 0.426 290 L N 4.714 125.741 121.223 -0.326 0.000 2.282 290 L HA 0.612 4.954 4.340 0.003 0.000 0.288 290 L C 0.202 176.959 176.870 -0.189 0.000 1.033 290 L CA 0.282 55.002 54.840 -0.199 0.000 0.807 290 L CB 1.643 43.613 42.059 -0.148 0.000 1.209 290 L HN 0.736 nan 8.230 nan 0.000 0.423 291 T N 1.857 116.335 114.554 -0.127 0.000 2.876 291 T HA 0.668 5.019 4.350 0.003 0.000 0.289 291 T C 0.477 175.152 174.700 -0.042 0.000 1.014 291 T CA -0.046 62.004 62.100 -0.083 0.000 0.986 291 T CB 1.566 70.393 68.868 -0.068 0.000 1.021 291 T HN 0.598 nan 8.240 nan 0.000 0.458 292 A N 4.768 127.572 122.820 -0.026 0.000 2.308 292 A HA 0.377 4.698 4.320 0.003 0.000 0.217 292 A C 0.756 178.339 177.584 -0.001 0.000 1.216 292 A CA -0.149 51.881 52.037 -0.012 0.000 0.864 292 A CB -0.200 18.792 19.000 -0.014 0.000 0.902 292 A HN 0.692 nan 8.150 nan 0.000 0.499 293 I N 1.035 121.605 120.570 0.000 0.000 2.634 293 I HA 0.060 4.232 4.170 0.003 0.000 0.284 293 I C -0.178 175.946 176.117 0.011 0.000 1.124 293 I CA -0.241 61.064 61.300 0.007 0.000 1.417 293 I CB 0.606 38.614 38.000 0.012 0.000 1.396 293 I HN 0.122 nan 8.210 nan 0.000 0.571 294 D N 6.775 127.184 120.400 0.013 0.000 2.393 294 D HA 0.250 4.892 4.640 0.003 0.000 0.232 294 D C -0.107 176.202 176.300 0.014 0.000 1.192 294 D CA -0.260 53.752 54.000 0.021 0.000 0.882 294 D CB 0.146 40.959 40.800 0.020 0.000 1.038 294 D HN 0.251 nan 8.370 nan 0.000 0.499 295 L N 2.677 123.906 121.223 0.010 0.000 2.461 295 L HA 0.131 4.472 4.340 0.003 0.000 0.272 295 L C 0.804 177.674 176.870 0.001 0.000 1.197 295 L CA -0.345 54.497 54.840 0.004 0.000 0.836 295 L CB 0.435 42.490 42.059 -0.006 0.000 1.105 295 L HN 0.260 nan 8.230 nan 0.000 0.477 296 D N 2.872 123.274 120.400 0.003 0.000 2.383 296 D HA 0.107 4.748 4.640 0.003 0.000 0.252 296 D C 0.868 177.163 176.300 -0.009 0.000 1.166 296 D CA 0.096 54.096 54.000 -0.001 0.000 0.879 296 D CB 0.988 41.789 40.800 0.002 0.000 1.164 296 D HN 0.518 nan 8.370 nan 0.000 0.462 297 R N -0.647 119.846 120.500 -0.012 0.000 1.384 297 R HA -0.269 4.072 4.340 0.003 0.000 0.053 297 R C 0.892 177.165 176.300 -0.045 0.000 0.951 297 R CA 1.972 58.058 56.100 -0.022 0.000 1.970 297 R CB -1.773 28.517 30.300 -0.018 0.000 0.294 297 R HN 0.474 nan 8.270 nan 0.000 0.723 298 V N -0.032 119.852 119.914 -0.049 0.000 3.234 298 V HA 0.602 4.724 4.120 0.003 0.000 0.317 298 V C 1.218 177.249 176.094 -0.105 0.000 1.081 298 V CA 0.102 62.353 62.300 -0.083 0.000 1.037 298 V CB 1.427 33.215 31.823 -0.059 0.000 1.148 298 V HN 0.437 nan 8.190 nan 0.000 0.453 299 I N -1.751 118.720 120.570 -0.166 0.000 4.050 299 I HA 0.837 5.009 4.170 0.003 0.000 0.327 299 I C 0.422 176.460 176.117 -0.130 0.000 1.473 299 I CA 0.114 61.303 61.300 -0.185 0.000 1.124 299 I CB 0.274 38.023 38.000 -0.420 0.000 1.129 299 I HN 0.978 nan 8.210 nan 0.000 0.428 300 G N 1.322 110.067 108.800 -0.091 0.000 2.387 300 G HA2 0.592 4.553 3.960 0.003 0.000 0.294 300 G HA3 0.592 4.553 3.960 0.003 0.000 0.294 300 G C -2.360 172.542 174.900 0.005 0.000 1.509 300 G CA -0.599 44.478 45.100 -0.038 0.000 0.806 300 G HN 0.099 nan 8.290 nan 0.000 0.546 301 L N -0.176 121.065 121.223 0.031 0.000 2.672 301 L HA 0.874 5.216 4.340 0.003 0.000 0.256 301 L C -0.667 176.196 176.870 -0.012 0.000 0.946 301 L CA 0.456 55.304 54.840 0.012 0.000 0.889 301 L CB 2.020 44.048 42.059 -0.050 0.000 1.441 301 L HN 2.076 nan 8.230 nan 0.000 0.418 302 A N 1.996 124.773 122.820 -0.071 0.000 2.608 302 A HA 0.676 4.998 4.320 0.003 0.000 0.292 302 A C -2.027 175.418 177.584 -0.232 0.000 1.066 302 A CA -0.561 51.412 52.037 -0.107 0.000 0.676 302 A CB 0.652 19.719 19.000 0.111 0.000 1.277 302 A HN 0.495 nan 8.150 nan 0.000 0.413 303 Y N 0.154 120.433 120.300 -0.034 0.000 2.397 303 Y HA 0.392 4.943 4.550 0.002 0.000 0.335 303 Y C 0.798 176.617 175.900 -0.135 0.000 1.213 303 Y CA 0.162 58.202 58.100 -0.100 0.000 1.391 303 Y CB 0.722 39.126 38.460 -0.093 0.000 1.293 303 Y HN 0.372 nan 8.280 nan 0.000 0.557 304 V N 1.829 121.722 119.914 -0.035 0.000 2.439 304 V HA 0.452 4.573 4.120 0.003 0.000 0.282 304 V C 0.561 176.532 176.094 -0.205 0.000 1.039 304 V CA -0.515 61.702 62.300 -0.138 0.000 0.913 304 V CB 0.835 32.553 31.823 -0.175 0.000 0.983 304 V HN 1.015 nan 8.190 nan 0.000 0.460 305 G N 4.353 112.893 108.800 -0.434 0.000 2.359 305 G HA2 -0.198 3.764 3.960 0.003 0.000 0.298 305 G HA3 -0.198 3.764 3.960 0.003 0.000 0.298 305 G C 0.402 175.131 174.900 -0.283 0.000 1.030 305 G CA 0.551 45.191 45.100 -0.766 0.000 1.149 305 G HN 1.409 nan 8.290 nan 0.000 0.512 306 S N -1.236 114.355 115.700 -0.183 0.000 2.900 306 S HA 0.461 4.932 4.470 0.003 0.000 0.253 306 S C 0.701 175.355 174.600 0.090 0.000 1.029 306 S CA 0.530 58.727 58.200 -0.006 0.000 1.096 306 S CB 0.322 63.482 63.200 -0.068 0.000 1.067 306 S HN 0.948 nan 8.310 nan 0.000 0.610 307 M N 2.409 122.075 119.600 0.111 0.000 2.290 307 M HA 0.240 4.721 4.480 0.003 0.000 0.356 307 M C 0.664 177.042 176.300 0.130 0.000 1.448 307 M CA 0.508 55.884 55.300 0.126 0.000 0.993 307 M CB -1.239 31.460 32.600 0.165 0.000 1.934 307 M HN 0.637 nan 8.290 nan 0.000 0.461 308 c N 1.003 119.644 118.600 0.068 0.000 5.833 308 c HA -0.181 4.390 4.570 0.003 0.000 0.243 308 c C 0.614 174.703 174.090 -0.000 0.000 1.619 308 c CA 0.421 56.762 56.329 0.019 0.000 1.419 308 c CB -2.922 39.601 42.510 0.023 0.000 2.470 308 c HN 0.932 nan 8.230 nan 0.000 0.584 309 H N 4.109 123.153 119.070 -0.042 0.000 3.004 309 H HA 0.098 4.655 4.556 0.003 0.000 0.316 309 H C -0.936 174.327 175.328 -0.108 0.000 1.014 309 H CA 0.221 56.224 56.048 -0.076 0.000 1.454 309 H CB 1.205 30.911 29.762 -0.094 0.000 1.472 309 H HN 0.300 nan 8.280 nan 0.000 0.571 310 P HA -0.195 nan 4.420 nan 0.000 0.217 310 P C 1.125 178.393 177.300 -0.054 0.000 1.148 310 P CA 1.698 64.679 63.100 -0.199 0.000 0.828 310 P CB 0.464 32.007 31.700 -0.262 0.000 0.783 311 K N -0.346 120.141 120.400 0.146 0.000 2.240 311 K HA 0.103 4.425 4.320 0.003 0.000 0.202 311 K C 2.152 178.736 176.600 -0.027 0.000 1.053 311 K CA 0.063 56.395 56.287 0.075 0.000 0.973 311 K CB 0.245 32.780 32.500 0.059 0.000 0.924 311 K HN -0.133 nan 8.250 nan 0.000 0.477 312 R N 0.465 120.877 120.500 -0.147 0.000 2.313 312 R HA 0.090 4.431 4.340 0.003 0.000 0.199 312 R C 0.700 176.985 176.300 -0.024 0.000 0.958 312 R CA 0.146 55.906 56.100 -0.566 0.000 1.047 312 R CB 0.248 29.908 30.300 -1.066 0.000 0.955 312 R HN -0.060 nan 8.270 nan 0.000 0.481 313 S N 1.542 117.289 115.700 0.077 0.000 3.983 313 S HA 0.061 4.533 4.470 0.003 0.000 0.194 313 S C -0.357 174.346 174.600 0.172 0.000 1.464 313 S CA -0.309 57.957 58.200 0.110 0.000 1.021 313 S CB -0.384 62.854 63.200 0.062 0.000 1.424 313 S HN 0.358 nan 8.310 nan 0.000 0.473 314 T N -1.231 113.492 114.554 0.281 0.000 2.792 314 T HA 0.844 5.195 4.350 0.003 0.000 0.303 314 T C -0.240 174.674 174.700 0.357 0.000 1.310 314 T CA -0.623 61.698 62.100 0.368 0.000 1.007 314 T CB 1.537 70.658 68.868 0.421 0.000 1.335 314 T HN 0.396 nan 8.240 nan 0.000 0.504 315 G N 0.119 109.125 108.800 0.344 0.000 2.646 315 G HA2 0.670 4.632 3.960 0.003 0.000 0.291 315 G HA3 0.670 4.632 3.960 0.003 0.000 0.291 315 G C -1.449 173.512 174.900 0.102 0.000 1.445 315 G CA -0.875 44.337 45.100 0.187 0.000 0.814 315 G HN 1.359 nan 8.290 nan 0.000 0.495 316 I N -1.787 118.788 120.570 0.008 0.000 2.689 316 I HA 0.845 5.016 4.170 0.003 0.000 0.299 316 I C -1.195 174.886 176.117 -0.059 0.000 1.059 316 I CA -1.445 59.793 61.300 -0.103 0.000 1.055 316 I CB 2.387 40.316 38.000 -0.118 0.000 1.243 316 I HN 0.344 nan 8.210 nan 0.000 0.425 317 I N 4.127 124.645 120.570 -0.087 0.000 2.499 317 I HA 0.326 4.498 4.170 0.003 0.000 0.288 317 I C -0.432 175.653 176.117 -0.055 0.000 1.048 317 I CA -0.479 60.790 61.300 -0.051 0.000 1.062 317 I CB 2.060 40.040 38.000 -0.033 0.000 1.238 317 I HN 0.703 nan 8.210 nan 0.000 0.426 318 Q N 4.143 123.923 119.800 -0.034 0.000 2.293 318 Q HA 0.087 4.429 4.340 0.003 0.000 0.251 318 Q C -0.334 175.685 176.000 0.032 0.000 0.930 318 Q CA -0.456 55.344 55.803 -0.006 0.000 0.893 318 Q CB 1.253 29.997 28.738 0.010 0.000 1.215 318 Q HN 0.550 nan 8.270 nan 0.000 0.425 319 D N 3.241 123.656 120.400 0.025 0.000 2.600 319 D HA -0.064 4.577 4.640 0.003 0.000 0.226 319 D C 0.174 176.520 176.300 0.077 0.000 1.119 319 D CA 0.113 54.131 54.000 0.029 0.000 1.051 319 D CB -0.294 40.501 40.800 -0.008 0.000 1.106 319 D HN 0.624 nan 8.370 nan 0.000 0.491 320 Y N 2.003 122.277 120.300 -0.042 0.000 2.352 320 Y HA 0.024 4.576 4.550 0.003 0.000 0.292 320 Y C 0.544 176.422 175.900 -0.037 0.000 1.136 320 Y CA 0.804 58.880 58.100 -0.040 0.000 1.227 320 Y CB 0.266 38.700 38.460 -0.045 0.000 0.991 320 Y HN 0.254 nan 8.280 nan 0.000 0.545 321 S N -1.275 114.391 115.700 -0.055 0.000 2.550 321 S HA 0.281 4.753 4.470 0.003 0.000 0.270 321 S C 0.207 174.767 174.600 -0.068 0.000 1.145 321 S CA -0.735 57.379 58.200 -0.144 0.000 0.852 321 S CB 1.229 64.337 63.200 -0.153 0.000 1.119 321 S HN 0.160 nan 8.310 nan 0.000 0.465 322 E N 1.703 121.857 120.200 -0.077 0.000 2.285 322 E HA 0.143 4.495 4.350 0.003 0.000 0.194 322 E C 0.251 176.827 176.600 -0.039 0.000 0.997 322 E CA 0.498 56.867 56.400 -0.052 0.000 0.845 322 E CB -0.089 29.580 29.700 -0.053 0.000 0.782 322 E HN 0.654 nan 8.360 nan 0.000 0.491 323 I N 3.089 123.634 120.570 -0.042 0.000 2.581 323 I HA -0.061 4.110 4.170 0.003 0.000 0.285 323 I C 1.330 177.437 176.117 -0.017 0.000 1.129 323 I CA -0.210 61.073 61.300 -0.029 0.000 1.397 323 I CB 0.295 38.277 38.000 -0.031 0.000 1.399 323 I HN -0.133 nan 8.210 nan 0.000 0.537 324 N N 4.534 123.227 118.700 -0.013 0.000 2.223 324 N HA -0.172 4.570 4.740 0.003 0.000 0.185 324 N C 1.665 177.174 175.510 -0.003 0.000 1.016 324 N CA 0.962 54.009 53.050 -0.005 0.000 0.863 324 N CB -0.138 38.348 38.487 -0.002 0.000 0.983 324 N HN 0.576 nan 8.380 nan 0.000 0.429 325 L N 1.063 122.280 121.223 -0.011 0.000 2.046 325 L HA -0.082 4.259 4.340 0.003 0.000 0.208 325 L C 1.958 178.818 176.870 -0.017 0.000 1.077 325 L CA 1.306 56.133 54.840 -0.022 0.000 0.747 325 L CB -0.631 41.407 42.059 -0.034 0.000 0.896 325 L HN -0.126 nan 8.230 nan 0.000 0.432 326 V N -0.981 118.932 119.914 -0.001 0.000 2.261 326 V HA -0.268 3.853 4.120 0.003 0.000 0.246 326 V C 2.522 178.639 176.094 0.039 0.000 1.047 326 V CA 1.755 64.072 62.300 0.027 0.000 1.015 326 V CB -0.638 31.220 31.823 0.058 0.000 0.642 326 V HN 0.362 nan 8.190 nan 0.000 0.446 327 V N 0.323 120.259 119.914 0.038 0.000 2.515 327 V HA -0.202 3.919 4.120 0.003 0.000 0.250 327 V C 2.660 178.770 176.094 0.026 0.000 1.058 327 V CA 1.695 64.017 62.300 0.037 0.000 1.064 327 V CB -1.082 30.756 31.823 0.025 0.000 0.675 327 V HN 0.551 nan 8.190 nan 0.000 0.461 328 A N -0.192 122.640 122.820 0.020 0.000 1.933 328 A HA -0.144 4.178 4.320 0.003 0.000 0.218 328 A C 2.397 179.993 177.584 0.019 0.000 1.175 328 A CA 1.935 53.989 52.037 0.028 0.000 0.628 328 A CB -0.565 18.446 19.000 0.017 0.000 0.814 328 A HN 0.338 nan 8.150 nan 0.000 0.444 329 V N 0.247 120.151 119.914 -0.016 0.000 2.358 329 V HA -0.257 3.865 4.120 0.003 0.000 0.246 329 V C 2.413 178.507 176.094 -0.000 0.000 1.047 329 V CA 2.005 64.276 62.300 -0.048 0.000 1.035 329 V CB -0.627 31.151 31.823 -0.074 0.000 0.658 329 V HN 0.584 nan 8.190 nan 0.000 0.452 330 I N -0.733 119.837 120.570 -0.000 0.000 2.179 330 I HA -0.334 3.837 4.170 0.003 0.000 0.242 330 I C 2.507 178.674 176.117 0.084 0.000 1.088 330 I CA 2.102 63.402 61.300 -0.000 0.000 1.357 330 I CB -0.365 37.614 38.000 -0.035 0.000 1.051 330 I HN 0.314 nan 8.210 nan 0.000 0.409 331 M N 0.879 120.527 119.600 0.081 0.000 2.065 331 M HA -0.253 4.229 4.480 0.003 0.000 0.259 331 M C 2.457 178.872 176.300 0.190 0.000 1.069 331 M CA 2.376 57.746 55.300 0.117 0.000 1.110 331 M CB -0.166 32.494 32.600 0.100 0.000 1.328 331 M HN 0.282 nan 8.290 nan 0.000 0.405 332 A N -1.089 121.855 122.820 0.208 0.000 1.940 332 A HA -0.273 4.048 4.320 0.003 0.000 0.219 332 A C 1.815 179.594 177.584 0.325 0.000 1.176 332 A CA 2.237 54.481 52.037 0.345 0.000 0.631 332 A CB -1.280 17.791 19.000 0.118 0.000 0.814 332 A HN 0.818 nan 8.150 nan 0.000 0.446 333 H N -0.458 118.661 119.070 0.082 0.000 2.321 333 H HA -0.094 4.463 4.556 0.003 0.000 0.300 333 H C 1.987 177.316 175.328 0.000 0.000 1.087 333 H CA 1.795 57.858 56.048 0.025 0.000 1.319 333 H CB 0.124 29.869 29.762 -0.028 0.000 1.379 333 H HN 0.388 nan 8.280 nan 0.000 0.501 334 E N 0.371 120.735 120.200 0.274 0.000 2.072 334 E HA -0.148 4.204 4.350 0.003 0.000 0.191 334 E C 2.335 179.038 176.600 0.172 0.000 0.985 334 E CA 1.032 57.585 56.400 0.254 0.000 0.801 334 E CB -0.259 29.571 29.700 0.217 0.000 0.750 334 E HN 0.636 nan 8.360 nan 0.000 0.452 335 M N 0.239 119.942 119.600 0.172 0.000 2.296 335 M HA -0.053 4.428 4.480 0.003 0.000 0.265 335 M C 2.245 178.610 176.300 0.108 0.000 1.064 335 M CA 1.384 56.762 55.300 0.130 0.000 1.109 335 M CB -0.444 32.222 32.600 0.110 0.000 1.396 335 M HN 0.135 nan 8.290 nan 0.000 0.430 336 G N -0.353 108.540 108.800 0.155 0.000 2.446 336 G HA2 -0.235 3.727 3.960 0.003 0.000 0.217 336 G HA3 -0.235 3.727 3.960 0.003 0.000 0.217 336 G C 1.237 176.065 174.900 -0.119 0.000 1.168 336 G CA 0.844 45.971 45.100 0.046 0.000 0.771 336 G HN 0.400 nan 8.290 nan 0.000 0.551 337 H N 0.709 119.712 119.070 -0.111 0.000 2.319 337 H HA -0.054 4.504 4.556 0.003 0.000 0.299 337 H C 2.613 177.815 175.328 -0.209 0.000 1.092 337 H CA 1.416 57.358 56.048 -0.176 0.000 1.302 337 H CB -0.575 29.113 29.762 -0.125 0.000 1.373 337 H HN 0.449 nan 8.280 nan 0.000 0.497 338 N N 0.435 119.138 118.700 0.004 0.000 2.149 338 N HA -0.126 4.616 4.740 0.003 0.000 0.188 338 N C 1.289 176.630 175.510 -0.281 0.000 1.019 338 N CA 0.417 53.425 53.050 -0.071 0.000 0.857 338 N CB -0.104 38.396 38.487 0.022 0.000 0.997 338 N HN 0.172 nan 8.380 nan 0.000 0.426 339 L N 0.239 121.298 121.223 -0.273 0.000 2.693 339 L HA 0.104 4.446 4.340 0.003 0.000 0.242 339 L C 1.168 177.573 176.870 -0.774 0.000 1.157 339 L CA -0.015 54.593 54.840 -0.387 0.000 0.929 339 L CB -0.286 41.655 42.059 -0.197 0.000 1.103 339 L HN 0.298 nan 8.230 nan 0.000 0.430 340 G N 0.336 108.575 108.800 -0.936 0.000 2.157 340 G HA2 -0.274 3.687 3.960 0.003 0.000 0.248 340 G HA3 -0.274 3.687 3.960 0.003 0.000 0.248 340 G C 0.246 174.945 174.900 -0.335 0.000 0.979 340 G CA -0.194 44.386 45.100 -0.867 0.000 0.650 340 G HN 0.328 nan 8.290 nan 0.000 0.529 341 I N 1.237 121.660 120.570 -0.245 0.000 2.342 341 I HA 0.309 4.480 4.170 0.003 0.000 0.291 341 I C 0.385 176.463 176.117 -0.064 0.000 1.010 341 I CA -0.850 60.362 61.300 -0.147 0.000 1.308 341 I CB 0.806 38.694 38.000 -0.186 0.000 1.400 341 I HN 0.003 nan 8.210 nan 0.000 0.488 342 N N 3.873 122.551 118.700 -0.036 0.000 2.478 342 N HA 0.328 5.070 4.740 0.003 0.000 0.275 342 N C -0.382 175.132 175.510 0.006 0.000 1.221 342 N CA -0.676 52.355 53.050 -0.032 0.000 0.979 342 N CB 0.695 39.170 38.487 -0.020 0.000 1.202 342 N HN 0.529 nan 8.380 nan 0.000 0.564 343 H N -0.027 119.125 119.070 0.137 0.000 2.790 343 H HA 0.025 4.583 4.556 0.003 0.000 0.358 343 H C -0.287 175.094 175.328 0.089 0.000 1.103 343 H CA -0.187 55.930 56.048 0.114 0.000 1.426 343 H CB 0.588 30.442 29.762 0.154 0.000 1.424 343 H HN 0.299 nan 8.280 nan 0.000 0.599 344 D N 1.363 121.899 120.400 0.227 0.000 2.414 344 D HA 0.119 4.761 4.640 0.003 0.000 0.242 344 D C -0.181 176.195 176.300 0.127 0.000 1.129 344 D CA 0.508 54.600 54.000 0.154 0.000 0.885 344 D CB 1.296 42.174 40.800 0.130 0.000 1.198 344 D HN 0.380 nan 8.370 nan 0.000 0.437 345 S N -0.631 115.132 115.700 0.105 0.000 2.671 345 S HA 0.677 5.149 4.470 0.003 0.000 0.277 345 S C 0.698 175.327 174.600 0.049 0.000 1.165 345 S CA -0.262 57.980 58.200 0.071 0.000 0.822 345 S CB 1.665 64.912 63.200 0.080 0.000 1.150 345 S HN 0.676 nan 8.310 nan 0.000 0.479 346 G N 1.116 109.913 108.800 -0.004 0.000 2.698 346 G HA2 -0.337 3.624 3.960 0.003 0.000 0.346 346 G HA3 -0.337 3.624 3.960 0.003 0.000 0.346 346 G C 0.345 175.155 174.900 -0.150 0.000 1.287 346 G CA 1.492 46.539 45.100 -0.089 0.000 0.990 346 G HN 0.757 nan 8.290 nan 0.000 0.545 347 Y N 1.201 121.533 120.300 0.054 0.000 2.471 347 Y HA 0.292 4.843 4.550 0.002 0.000 0.286 347 Y C 2.230 178.170 175.900 0.067 0.000 1.188 347 Y CA -0.283 57.849 58.100 0.053 0.000 1.286 347 Y CB -0.429 38.060 38.460 0.048 0.000 1.072 347 Y HN 0.469 nan 8.280 nan 0.000 0.517 348 c N 0.852 119.560 118.600 0.180 0.000 2.634 348 c HA 0.297 4.869 4.570 0.003 0.000 0.417 348 c C 0.952 175.121 174.090 0.131 0.000 1.334 348 c CA 0.085 56.510 56.329 0.160 0.000 1.829 348 c CB -0.491 42.104 42.510 0.142 0.000 2.665 348 c HN 0.449 nan 8.230 nan 0.000 0.614 349 S N 0.639 116.414 115.700 0.125 0.000 2.550 349 S HA 0.617 5.088 4.470 0.003 0.000 0.270 349 S C -0.434 174.213 174.600 0.078 0.000 1.145 349 S CA -0.514 57.745 58.200 0.099 0.000 0.852 349 S CB 1.134 64.391 63.200 0.095 0.000 1.119 349 S HN 1.173 nan 8.310 nan 0.000 0.465 350 c N 1.730 120.375 118.600 0.074 0.000 3.025 350 c HA 0.834 5.405 4.570 0.003 0.000 0.240 350 c C 1.236 175.350 174.090 0.040 0.000 2.061 350 c CA -0.141 56.208 56.329 0.033 0.000 1.571 350 c CB -1.226 41.337 42.510 0.089 0.000 3.075 350 c HN 1.810 nan 8.230 nan 0.000 0.479 351 G N 1.683 110.510 108.800 0.044 0.000 2.553 351 G HA2 -0.142 3.819 3.960 0.003 0.000 0.242 351 G HA3 -0.142 3.819 3.960 0.003 0.000 0.242 351 G C -0.638 174.319 174.900 0.093 0.000 1.277 351 G CA 0.343 45.486 45.100 0.071 0.000 0.910 351 G HN 0.486 nan 8.290 nan 0.000 0.576 352 D N 1.206 121.621 120.400 0.025 0.000 2.943 352 D HA 0.515 5.157 4.640 0.003 0.000 0.249 352 D C -0.493 175.569 176.300 -0.397 0.000 1.231 352 D CA 0.622 54.528 54.000 -0.158 0.000 0.979 352 D CB -0.091 40.575 40.800 -0.223 0.000 1.053 352 D HN 0.316 nan 8.370 nan 0.000 0.504 353 Y N -0.401 119.922 120.300 0.038 0.000 2.615 353 Y HA 0.478 5.029 4.550 0.002 0.000 0.341 353 Y C 0.000 175.937 175.900 0.062 0.000 1.089 353 Y CA -1.463 56.687 58.100 0.083 0.000 1.049 353 Y CB 1.239 39.828 38.460 0.216 0.000 1.296 353 Y HN 0.007 nan 8.280 nan 0.000 0.470 354 A N 1.163 124.114 122.820 0.218 0.000 2.376 354 A HA 0.470 4.792 4.320 0.003 0.000 0.298 354 A C -0.409 177.239 177.584 0.106 0.000 1.271 354 A CA -0.525 51.580 52.037 0.113 0.000 0.926 354 A CB -1.107 17.930 19.000 0.062 0.000 1.141 354 A HN 0.776 nan 8.150 nan 0.000 0.539 355 c N 2.597 121.256 118.600 0.099 0.000 2.652 355 c HA 0.163 4.734 4.570 0.003 0.000 0.412 355 c C 2.162 176.259 174.090 0.012 0.000 1.294 355 c CA -0.450 55.921 56.329 0.070 0.000 2.127 355 c CB -0.539 42.035 42.510 0.107 0.000 2.691 355 c HN 0.853 nan 8.230 nan 0.000 0.615 356 I N 1.349 121.859 120.570 -0.100 0.000 2.208 356 I HA -0.199 3.972 4.170 0.003 0.000 0.245 356 I C 1.996 178.182 176.117 0.115 0.000 1.097 356 I CA 1.606 62.824 61.300 -0.136 0.000 1.363 356 I CB -0.206 37.445 38.000 -0.582 0.000 1.051 356 I HN 0.630 nan 8.210 nan 0.000 0.413 357 M N 0.584 120.264 119.600 0.134 0.000 2.639 357 M HA 0.075 4.557 4.480 0.003 0.000 0.220 357 M C 0.464 176.913 176.300 0.247 0.000 1.155 357 M CA 0.305 55.700 55.300 0.159 0.000 1.003 357 M CB -1.194 31.464 32.600 0.097 0.000 1.725 357 M HN 0.023 nan 8.290 nan 0.000 0.489 358 R N 1.637 122.238 120.500 0.169 0.000 2.694 358 R HA 0.103 4.444 4.340 0.003 0.000 0.268 358 R C -1.321 174.966 176.300 -0.023 0.000 1.061 358 R CA -1.216 54.926 56.100 0.070 0.000 1.133 358 R CB -0.155 30.158 30.300 0.022 0.000 1.020 358 R HN 0.044 nan 8.270 nan 0.000 0.475 359 P HA -0.093 nan 4.420 nan 0.000 0.234 359 P C -0.104 177.012 177.300 -0.306 0.000 1.167 359 P CA 1.124 63.907 63.100 -0.527 0.000 0.763 359 P CB 0.410 31.880 31.700 -0.384 0.000 0.835 360 E N -0.367 119.713 120.200 -0.200 0.000 2.383 360 E HA 0.306 4.658 4.350 0.003 0.000 0.275 360 E C -1.279 175.224 176.600 -0.160 0.000 0.918 360 E CA -1.371 54.921 56.400 -0.180 0.000 0.764 360 E CB 1.568 31.196 29.700 -0.121 0.000 1.252 360 E HN -0.058 nan 8.360 nan 0.000 0.449 361 I N 1.435 121.894 120.570 -0.185 0.000 2.519 361 I HA 0.138 4.310 4.170 0.003 0.000 0.287 361 I C 0.264 176.343 176.117 -0.063 0.000 1.047 361 I CA -0.074 61.142 61.300 -0.140 0.000 1.381 361 I CB 1.157 39.048 38.000 -0.182 0.000 1.417 361 I HN 0.620 nan 8.210 nan 0.000 0.540 362 S N 7.012 122.693 115.700 -0.032 0.000 2.586 362 S HA 0.415 4.887 4.470 0.003 0.000 0.274 362 S C -1.697 172.913 174.600 0.018 0.000 1.281 362 S CA -1.173 57.024 58.200 -0.005 0.000 1.035 362 S CB 1.390 64.591 63.200 0.002 0.000 0.962 362 S HN 0.495 nan 8.310 nan 0.000 0.512 363 P HA -0.008 nan 4.420 nan 0.000 0.221 363 P C -0.307 177.004 177.300 0.018 0.000 1.150 363 P CA 0.866 63.982 63.100 0.027 0.000 0.800 363 P CB -0.007 31.703 31.700 0.016 0.000 0.787 364 E N -0.347 119.862 120.200 0.015 0.000 3.167 364 E HA 0.273 4.625 4.350 0.003 0.000 0.212 364 E C -2.471 174.141 176.600 0.022 0.000 1.143 364 E CA -2.232 54.178 56.400 0.016 0.000 1.002 364 E CB 0.135 29.845 29.700 0.018 0.000 1.315 364 E HN 0.165 nan 8.360 nan 0.000 0.422 365 P HA -0.026 nan 4.420 nan 0.000 0.271 365 P C -0.111 177.161 177.300 -0.048 0.000 1.216 365 P CA 0.070 63.158 63.100 -0.019 0.000 0.776 365 P CB 1.552 33.233 31.700 -0.032 0.000 0.881 366 S N 0.613 116.267 115.700 -0.078 0.000 2.739 366 S HA 0.467 4.938 4.470 0.003 0.000 0.306 366 S C 0.870 175.230 174.600 -0.399 0.000 1.115 366 S CA -0.188 57.880 58.200 -0.220 0.000 0.985 366 S CB 0.659 63.796 63.200 -0.104 0.000 1.133 366 S HN 0.525 nan 8.310 nan 0.000 0.541 367 T N -1.530 112.575 114.554 -0.748 0.000 3.145 367 T HA 0.384 4.736 4.350 0.003 0.000 0.255 367 T C -0.339 173.923 174.700 -0.730 0.000 1.039 367 T CA -0.442 61.255 62.100 -0.671 0.000 0.928 367 T CB -1.025 67.487 68.868 -0.593 0.000 1.029 367 T HN 0.473 nan 8.240 nan 0.000 0.554 368 F N 1.034 120.783 119.950 -0.335 0.000 2.399 368 F HA 0.634 5.163 4.527 0.003 0.000 0.334 368 F C 0.089 175.708 175.800 -0.302 0.000 1.097 368 F CA -1.822 55.979 58.000 -0.332 0.000 1.076 368 F CB 0.869 39.675 39.000 -0.324 0.000 1.162 368 F HN -0.039 nan 8.300 nan 0.000 0.495 369 F N 0.950 120.931 119.950 0.052 0.000 2.399 369 F HA 0.366 4.895 4.527 0.003 0.000 0.328 369 F C 0.701 176.512 175.800 0.018 0.000 1.084 369 F CA -0.798 57.204 58.000 0.003 0.000 1.053 369 F CB 1.509 40.491 39.000 -0.029 0.000 1.209 369 F HN 0.457 nan 8.300 nan 0.000 0.502 370 S N 1.826 117.688 115.700 0.269 0.000 2.614 370 S HA 0.102 4.574 4.470 0.003 0.000 0.265 370 S C 1.049 175.719 174.600 0.116 0.000 1.303 370 S CA -0.443 57.852 58.200 0.158 0.000 1.000 370 S CB 0.702 63.996 63.200 0.157 0.000 0.935 370 S HN 0.690 nan 8.310 nan 0.000 0.551 371 N N 0.809 119.547 118.700 0.065 0.000 2.166 371 N HA -0.134 4.608 4.740 0.003 0.000 0.186 371 N C 1.667 177.229 175.510 0.086 0.000 1.019 371 N CA 1.589 54.624 53.050 -0.024 0.000 0.856 371 N CB -1.734 36.782 38.487 0.047 0.000 0.993 371 N HN 0.617 nan 8.380 nan 0.000 0.426 372 c N 0.613 119.339 118.600 0.210 0.000 2.413 372 c HA -0.006 4.566 4.570 0.003 0.000 0.276 372 c C 3.103 177.314 174.090 0.201 0.000 1.236 372 c CA 1.024 57.514 56.329 0.267 0.000 1.735 372 c CB -1.333 41.299 42.510 0.205 0.000 2.031 372 c HN 0.512 nan 8.230 nan 0.000 0.474 373 S N -0.428 115.351 115.700 0.132 0.000 2.353 373 S HA -0.235 4.237 4.470 0.003 0.000 0.222 373 S C 1.607 176.184 174.600 -0.039 0.000 1.035 373 S CA 1.908 60.127 58.200 0.031 0.000 1.025 373 S CB -0.676 62.562 63.200 0.064 0.000 0.902 373 S HN 0.718 nan 8.310 nan 0.000 0.440 374 Y N 1.423 121.640 120.300 -0.139 0.000 2.097 374 Y HA -0.221 4.330 4.550 0.002 0.000 0.282 374 Y C 1.893 177.825 175.900 0.054 0.000 1.152 374 Y CA 1.579 59.610 58.100 -0.115 0.000 1.136 374 Y CB -0.678 37.639 38.460 -0.239 0.000 0.975 374 Y HN 0.264 nan 8.280 nan 0.000 0.498 375 F N 0.293 120.451 119.950 0.347 0.000 2.134 375 F HA -0.202 4.327 4.527 0.004 0.000 0.299 375 F C 2.622 178.496 175.800 0.123 0.000 1.097 375 F CA 1.497 59.649 58.000 0.253 0.000 1.264 375 F CB -0.353 38.783 39.000 0.226 0.000 1.001 375 F HN 0.143 nan 8.300 nan 0.000 0.479 376 E N -0.382 119.969 120.200 0.252 0.000 2.152 376 E HA -0.232 4.120 4.350 0.003 0.000 0.192 376 E C 2.261 178.892 176.600 0.053 0.000 0.983 376 E CA 1.066 57.550 56.400 0.140 0.000 0.818 376 E CB -0.207 29.547 29.700 0.090 0.000 0.758 376 E HN 0.450 nan 8.360 nan 0.000 0.467 377 C N -0.166 119.083 119.300 -0.084 0.000 2.432 377 C HA -0.102 4.359 4.460 0.003 0.000 0.277 377 C C 2.189 176.966 174.990 -0.355 0.000 1.249 377 C CA 0.778 59.634 59.018 -0.269 0.000 1.725 377 C CB -1.425 26.023 27.740 -0.487 0.000 2.028 377 C HN 0.710 nan 8.230 nan 0.000 0.477 378 W N 0.740 121.970 121.300 -0.117 0.000 2.436 378 W HA 0.041 4.702 4.660 0.002 0.000 0.284 378 W C 2.221 178.744 176.519 0.008 0.000 1.225 378 W CA 1.399 58.683 57.345 -0.101 0.000 1.271 378 W CB -0.524 28.805 29.460 -0.219 0.000 1.114 378 W HN 0.438 nan 8.180 nan 0.000 0.559 379 D N -0.352 120.179 120.400 0.219 0.000 2.104 379 D HA -0.282 4.359 4.640 0.003 0.000 0.194 379 D C 1.939 178.341 176.300 0.169 0.000 0.994 379 D CA 1.557 55.666 54.000 0.181 0.000 0.830 379 D CB -0.309 40.596 40.800 0.176 0.000 0.959 379 D HN 0.043 nan 8.370 nan 0.000 0.452 380 F N 0.795 120.767 119.950 0.035 0.000 2.102 380 F HA -0.067 4.461 4.527 0.002 0.000 0.298 380 F C 1.921 177.754 175.800 0.054 0.000 1.105 380 F CA 1.313 59.354 58.000 0.068 0.000 1.239 380 F CB -0.340 38.615 39.000 -0.075 0.000 0.991 380 F HN 0.011 nan 8.300 nan 0.000 0.474 381 I N -0.236 120.226 120.570 -0.180 0.000 2.226 381 I HA -0.320 3.851 4.170 0.003 0.000 0.245 381 I C 2.177 178.209 176.117 -0.142 0.000 1.100 381 I CA 1.028 62.153 61.300 -0.292 0.000 1.374 381 I CB -0.383 37.361 38.000 -0.428 0.000 1.057 381 I HN 0.211 nan 8.210 nan 0.000 0.413 382 M N -0.368 119.234 119.600 0.003 0.000 2.349 382 M HA -0.091 4.391 4.480 0.003 0.000 0.266 382 M C 1.733 177.989 176.300 -0.074 0.000 1.076 382 M CA 1.545 56.857 55.300 0.020 0.000 1.126 382 M CB -1.400 31.255 32.600 0.092 0.000 1.392 382 M HN 0.310 nan 8.290 nan 0.000 0.440 383 N N -1.174 117.458 118.700 -0.113 0.000 2.395 383 N HA -0.070 4.671 4.740 0.003 0.000 0.175 383 N C 0.935 176.159 175.510 -0.476 0.000 1.029 383 N CA 0.556 53.461 53.050 -0.241 0.000 0.897 383 N CB 0.235 38.601 38.487 -0.202 0.000 0.991 383 N HN 0.450 nan 8.380 nan 0.000 0.441 384 H N -0.416 118.437 119.070 -0.362 0.000 3.017 384 H HA 0.207 4.764 4.556 0.002 0.000 0.255 384 H C -0.379 174.737 175.328 -0.354 0.000 0.990 384 H CA -0.293 55.519 56.048 -0.393 0.000 1.205 384 H CB 0.273 29.663 29.762 -0.619 0.000 1.460 384 H HN 0.050 nan 8.280 nan 0.000 0.478 385 N N 2.058 120.599 118.700 -0.266 0.000 2.652 385 N HA -0.105 4.637 4.740 0.003 0.000 0.281 385 N C -2.521 172.909 175.510 -0.133 0.000 1.084 385 N CA -0.439 52.507 53.050 -0.174 0.000 0.775 385 N CB 0.224 38.653 38.487 -0.096 0.000 0.923 385 N HN 0.226 nan 8.380 nan 0.000 0.558 386 P HA -0.021 nan 4.420 nan 0.000 0.264 386 P C 0.058 177.349 177.300 -0.015 0.000 1.229 386 P CA 0.425 63.494 63.100 -0.052 0.000 0.780 386 P CB 0.659 32.366 31.700 0.011 0.000 0.808 387 E N 1.800 121.996 120.200 -0.007 0.000 2.153 387 E HA -0.165 4.186 4.350 0.003 0.000 0.194 387 E C 1.741 178.358 176.600 0.029 0.000 0.988 387 E CA 1.486 57.893 56.400 0.012 0.000 0.811 387 E CB -0.313 29.391 29.700 0.007 0.000 0.746 387 E HN 0.635 nan 8.360 nan 0.000 0.466 388 c N 0.844 119.458 118.600 0.024 0.000 2.430 388 c HA 0.033 4.605 4.570 0.003 0.000 0.288 388 c C 2.146 176.271 174.090 0.058 0.000 1.448 388 c CA -0.185 56.161 56.329 0.028 0.000 1.784 388 c CB -1.368 41.145 42.510 0.005 0.000 1.776 388 c HN 0.452 nan 8.230 nan 0.000 0.547 389 I N -2.365 118.249 120.570 0.074 0.000 3.914 389 I HA 0.307 4.479 4.170 0.003 0.000 0.333 389 I C 1.476 177.704 176.117 0.185 0.000 1.449 389 I CA -0.048 61.326 61.300 0.123 0.000 1.135 389 I CB -0.318 37.735 38.000 0.089 0.000 1.073 389 I HN 0.208 nan 8.210 nan 0.000 0.401 390 L N 1.483 122.794 121.223 0.147 0.000 2.202 390 L HA 0.077 4.419 4.340 0.003 0.000 0.205 390 L C 1.234 178.212 176.870 0.179 0.000 1.083 390 L CA 0.182 55.126 54.840 0.173 0.000 0.790 390 L CB -0.450 41.672 42.059 0.106 0.000 0.942 390 L HN 0.523 nan 8.230 nan 0.000 0.452 391 N N 1.434 120.190 118.700 0.094 0.000 2.518 391 N HA -0.071 4.670 4.740 0.003 0.000 0.266 391 N C -0.447 174.963 175.510 -0.166 0.000 1.196 391 N CA 0.005 53.049 53.050 -0.010 0.000 0.947 391 N CB 1.132 39.605 38.487 -0.024 0.000 1.098 391 N HN 0.132 nan 8.380 nan 0.000 0.450 392 E N 2.227 122.178 120.200 -0.416 0.000 2.167 392 E HA 0.236 4.588 4.350 0.003 0.000 0.284 392 E C -2.074 174.251 176.600 -0.458 0.000 1.016 392 E CA -2.013 53.796 56.400 -0.985 0.000 0.817 392 E CB 0.745 29.863 29.700 -0.970 0.000 1.080 392 E HN 0.474 nan 8.360 nan 0.000 0.397 393 P HA -0.023 nan 4.420 nan 0.000 0.266 393 P C -0.289 176.940 177.300 -0.119 0.000 1.195 393 P CA 0.206 63.225 63.100 -0.135 0.000 0.768 393 P CB 0.684 32.361 31.700 -0.038 0.000 0.838 394 L N 1.856 123.031 121.223 -0.081 0.000 2.417 394 L HA 0.160 4.501 4.340 0.003 0.000 0.268 394 L C 2.275 179.104 176.870 -0.068 0.000 1.158 394 L CA -0.123 54.673 54.840 -0.073 0.000 0.819 394 L CB 0.050 42.075 42.059 -0.057 0.000 1.112 394 L HN 0.540 nan 8.230 nan 0.000 0.458 395 G N 0.756 109.506 108.800 -0.082 0.000 2.513 395 G HA2 -0.343 3.618 3.960 0.003 0.000 0.219 395 G HA3 -0.343 3.618 3.960 0.003 0.000 0.219 395 G C 1.422 176.286 174.900 -0.059 0.000 1.160 395 G CA 1.464 46.518 45.100 -0.078 0.000 0.767 395 G HN 0.788 nan 8.290 nan 0.000 0.571 396 T N -1.894 112.629 114.554 -0.051 0.000 3.072 396 T HA 0.006 4.357 4.350 0.003 0.000 0.266 396 T C 1.601 176.283 174.700 -0.030 0.000 1.127 396 T CA 1.458 63.535 62.100 -0.039 0.000 1.107 396 T CB -0.037 68.810 68.868 -0.034 0.000 0.910 396 T HN 0.189 nan 8.240 nan 0.000 0.513 397 D N 1.153 121.535 120.400 -0.029 0.000 2.289 397 D HA 0.169 4.811 4.640 0.003 0.000 0.207 397 D C 0.685 176.981 176.300 -0.007 0.000 0.966 397 D CA 0.334 54.325 54.000 -0.015 0.000 0.868 397 D CB 0.060 40.852 40.800 -0.014 0.000 0.943 397 D HN 0.492 nan 8.370 nan 0.000 0.514 398 I N 2.209 122.767 120.570 -0.019 0.000 2.396 398 I HA 0.090 4.262 4.170 0.003 0.000 0.289 398 I C 1.672 177.765 176.117 -0.041 0.000 1.056 398 I CA -0.212 61.077 61.300 -0.020 0.000 1.365 398 I CB 1.253 39.235 38.000 -0.031 0.000 1.407 398 I HN -0.127 nan 8.210 nan 0.000 0.509 399 I N 2.061 122.612 120.570 -0.032 0.000 3.883 399 I HA 0.126 4.298 4.170 0.003 0.000 0.326 399 I C 0.923 176.937 176.117 -0.172 0.000 1.283 399 I CA -0.204 61.066 61.300 -0.049 0.000 1.161 399 I CB -0.102 37.912 38.000 0.023 0.000 1.012 399 I HN 0.511 nan 8.210 nan 0.000 0.421 400 S N 1.295 116.839 115.700 -0.260 0.000 2.601 400 S HA 0.513 4.984 4.470 0.003 0.000 0.271 400 S C -2.439 171.876 174.600 -0.475 0.000 1.305 400 S CA -1.296 56.512 58.200 -0.654 0.000 1.022 400 S CB 0.172 63.118 63.200 -0.423 0.000 0.940 400 S HN -0.015 nan 8.310 nan 0.000 0.525 401 P HA 0.244 nan 4.420 nan 0.000 0.264 401 P C -2.368 174.823 177.300 -0.182 0.000 1.193 401 P CA -0.669 62.265 63.100 -0.276 0.000 0.763 401 P CB -0.603 30.968 31.700 -0.215 0.000 0.810 402 P HA -0.006 nan 4.420 nan 0.000 0.266 402 P C -0.770 176.486 177.300 -0.073 0.000 1.186 402 P CA 0.561 63.606 63.100 -0.092 0.000 0.767 402 P CB 0.399 32.054 31.700 -0.075 0.000 0.820 403 V N 3.202 123.078 119.914 -0.063 0.000 2.488 403 V HA 0.136 4.257 4.120 0.003 0.000 0.293 403 V C -0.155 175.911 176.094 -0.045 0.000 1.027 403 V CA -0.643 61.629 62.300 -0.046 0.000 0.862 403 V CB 1.800 33.600 31.823 -0.037 0.000 1.008 403 V HN 0.728 nan 8.190 nan 0.000 0.428 404 c N 5.217 123.794 118.600 -0.038 0.000 2.540 404 c HA 0.614 5.185 4.570 0.003 0.000 0.377 404 c C 1.451 175.522 174.090 -0.032 0.000 1.274 404 c CA 1.133 57.440 56.329 -0.037 0.000 1.718 404 c CB -1.217 41.276 42.510 -0.029 0.000 2.391 404 c HN 1.538 nan 8.230 nan 0.000 0.565 405 G N 5.596 114.372 108.800 -0.040 0.000 2.175 405 G HA2 -0.222 3.739 3.960 0.003 0.000 0.182 405 G HA3 -0.222 3.739 3.960 0.003 0.000 0.182 405 G C 0.356 175.228 174.900 -0.047 0.000 1.003 405 G CA 0.289 45.367 45.100 -0.037 0.000 0.666 405 G HN 0.954 nan 8.290 nan 0.000 0.506 406 N N 0.957 119.618 118.700 -0.063 0.000 2.270 406 N HA 0.177 4.919 4.740 0.003 0.000 0.198 406 N C 0.743 176.156 175.510 -0.162 0.000 1.117 406 N CA 0.680 53.685 53.050 -0.075 0.000 0.845 406 N CB -0.163 38.291 38.487 -0.055 0.000 0.980 406 N HN 0.646 nan 8.380 nan 0.000 0.486 407 E N -0.500 119.593 120.200 -0.178 0.000 2.791 407 E HA -0.177 4.175 4.350 0.003 0.000 0.271 407 E C -0.977 175.392 176.600 -0.384 0.000 1.044 407 E CA 0.427 56.652 56.400 -0.292 0.000 0.814 407 E CB -1.699 27.770 29.700 -0.385 0.000 1.400 407 E HN 0.456 nan 8.360 nan 0.000 0.423 408 L N 1.194 122.289 121.223 -0.215 0.000 2.376 408 L HA 0.420 4.761 4.340 0.003 0.000 0.275 408 L C -0.244 176.570 176.870 -0.093 0.000 0.987 408 L CA -1.077 53.690 54.840 -0.123 0.000 0.828 408 L CB 1.301 43.308 42.059 -0.087 0.000 1.249 408 L HN -0.003 nan 8.230 nan 0.000 0.409 409 L N 4.084 125.249 121.223 -0.096 0.000 2.369 409 L HA 0.279 4.621 4.340 0.003 0.000 0.279 409 L C -0.102 176.682 176.870 -0.144 0.000 1.108 409 L CA 0.731 55.469 54.840 -0.170 0.000 0.852 409 L CB 0.305 42.127 42.059 -0.394 0.000 1.169 409 L HN 0.562 nan 8.230 nan 0.000 0.452 410 E N 2.707 122.837 120.200 -0.116 0.000 2.355 410 E HA 0.448 4.800 4.350 0.003 0.000 0.261 410 E C -0.992 175.555 176.600 -0.087 0.000 0.943 410 E CA -1.285 55.058 56.400 -0.095 0.000 0.806 410 E CB 1.551 31.202 29.700 -0.082 0.000 1.286 410 E HN 0.326 nan 8.360 nan 0.000 0.424 411 V N 1.506 121.375 119.914 -0.074 0.000 2.617 411 V HA 0.151 4.273 4.120 0.003 0.000 0.304 411 V C 1.316 177.377 176.094 -0.056 0.000 1.040 411 V CA 2.056 64.319 62.300 -0.062 0.000 1.149 411 V CB 0.162 31.952 31.823 -0.054 0.000 0.914 411 V HN 1.035 nan 8.190 nan 0.000 0.487 412 G N 3.835 112.606 108.800 -0.048 0.000 2.217 412 G HA2 -0.202 3.759 3.960 0.003 0.000 0.246 412 G HA3 -0.202 3.759 3.960 0.003 0.000 0.246 412 G C 0.035 174.910 174.900 -0.042 0.000 0.990 412 G CA 0.197 45.273 45.100 -0.040 0.000 0.627 412 G HN 0.676 nan 8.290 nan 0.000 0.522 413 E N 0.064 120.231 120.200 -0.054 0.000 2.204 413 E HA 0.525 4.877 4.350 0.003 0.000 0.276 413 E C 0.615 177.181 176.600 -0.057 0.000 0.974 413 E CA -0.477 55.890 56.400 -0.055 0.000 0.815 413 E CB 1.325 30.984 29.700 -0.068 0.000 1.119 413 E HN 0.437 nan 8.360 nan 0.000 0.393 414 E N 0.477 120.653 120.200 -0.041 0.000 2.276 414 E HA 0.045 4.397 4.350 0.003 0.000 0.193 414 E C 0.235 176.817 176.600 -0.030 0.000 0.983 414 E CA 0.381 56.764 56.400 -0.029 0.000 0.861 414 E CB 0.291 29.984 29.700 -0.012 0.000 0.817 414 E HN 0.574 nan 8.360 nan 0.000 0.485 415 c N -1.310 117.270 118.600 -0.033 0.000 3.292 415 c HA 0.592 5.164 4.570 0.003 0.000 0.338 415 c C -1.882 172.192 174.090 -0.026 0.000 1.323 415 c CA -1.314 55.006 56.329 -0.016 0.000 1.232 415 c CB 1.898 44.418 42.510 0.016 0.000 1.517 415 c HN 0.043 nan 8.230 nan 0.000 0.470 416 D N 0.377 120.768 120.400 -0.015 0.000 2.613 416 D HA 0.407 5.049 4.640 0.003 0.000 0.230 416 D C 0.087 176.374 176.300 -0.022 0.000 1.365 416 D CA -0.085 53.896 54.000 -0.031 0.000 0.976 416 D CB 1.606 42.370 40.800 -0.060 0.000 1.415 416 D HN 1.130 nan 8.370 nan 0.000 0.589 417 c N 2.427 121.014 118.600 -0.021 0.000 2.863 417 c HA 0.830 5.402 4.570 0.003 0.000 0.284 417 c C 1.137 175.208 174.090 -0.031 0.000 1.426 417 c CA 0.230 56.548 56.329 -0.019 0.000 1.782 417 c CB -0.899 41.611 42.510 0.001 0.000 2.554 417 c HN 0.797 nan 8.230 nan 0.000 0.566 418 G N 1.831 110.604 108.800 -0.045 0.000 2.632 418 G HA2 0.099 4.060 3.960 0.003 0.000 0.224 418 G HA3 0.099 4.060 3.960 0.003 0.000 0.224 418 G C -0.090 174.797 174.900 -0.023 0.000 1.341 418 G CA 0.071 45.146 45.100 -0.041 0.000 0.880 418 G HN 1.554 nan 8.290 nan 0.000 0.566 419 T N -0.827 113.719 114.554 -0.014 0.000 2.856 419 T HA 0.479 4.831 4.350 0.003 0.000 0.306 419 T C -0.824 173.876 174.700 -0.000 0.000 1.062 419 T CA 0.029 62.127 62.100 -0.004 0.000 1.083 419 T CB 1.286 70.157 68.868 0.005 0.000 0.984 419 T HN 0.363 nan 8.240 nan 0.000 0.542 420 P HA -0.076 nan 4.420 nan 0.000 0.216 420 P C 1.203 178.508 177.300 0.008 0.000 1.150 420 P CA 1.061 64.164 63.100 0.004 0.000 0.837 420 P CB 0.039 31.742 31.700 0.005 0.000 0.786 421 E N -1.105 119.102 120.200 0.012 0.000 2.152 421 E HA -0.100 4.251 4.350 0.003 0.000 0.192 421 E C 1.599 178.210 176.600 0.018 0.000 0.983 421 E CA 1.128 57.538 56.400 0.017 0.000 0.818 421 E CB -0.883 28.831 29.700 0.022 0.000 0.758 421 E HN 0.417 nan 8.360 nan 0.000 0.467 422 N N -0.703 118.005 118.700 0.013 0.000 2.368 422 N HA 0.008 4.750 4.740 0.003 0.000 0.176 422 N C 0.123 175.639 175.510 0.011 0.000 1.021 422 N CA -0.135 52.922 53.050 0.011 0.000 0.888 422 N CB 0.210 38.696 38.487 -0.001 0.000 0.995 422 N HN 0.073 nan 8.380 nan 0.000 0.437 423 c N 2.100 120.704 118.600 0.006 0.000 2.437 423 c HA -0.037 4.535 4.570 0.003 0.000 0.399 423 c C 0.923 175.022 174.090 0.015 0.000 1.478 423 c CA 0.421 56.754 56.329 0.007 0.000 1.538 423 c CB -0.226 42.287 42.510 0.004 0.000 2.506 423 c HN 0.414 nan 8.230 nan 0.000 0.603 424 Q N 3.219 123.032 119.800 0.021 0.000 2.086 424 Q HA 0.181 4.523 4.340 0.003 0.000 0.220 424 Q C -0.290 175.726 176.000 0.026 0.000 0.792 424 Q CA 0.003 55.822 55.803 0.027 0.000 1.062 424 Q CB -0.115 28.646 28.738 0.038 0.000 1.198 424 Q HN 0.800 nan 8.270 nan 0.000 0.466 425 N N 2.789 121.502 118.700 0.022 0.000 2.521 425 N HA -0.019 4.723 4.740 0.003 0.000 0.236 425 N C 1.091 176.609 175.510 0.014 0.000 1.067 425 N CA 0.181 53.244 53.050 0.022 0.000 0.939 425 N CB 0.866 39.367 38.487 0.024 0.000 1.201 425 N HN 0.113 nan 8.380 nan 0.000 0.511 426 E N 1.671 121.878 120.200 0.012 0.000 2.333 426 E HA -0.128 4.223 4.350 0.003 0.000 0.198 426 E C 0.556 177.156 176.600 -0.000 0.000 1.007 426 E CA 0.710 57.114 56.400 0.005 0.000 0.845 426 E CB -0.504 29.198 29.700 0.004 0.000 0.766 426 E HN 0.523 nan 8.360 nan 0.000 0.507 427 c N 0.625 119.226 118.600 0.001 0.000 2.562 427 c HA 0.294 4.866 4.570 0.003 0.000 0.266 427 c C 1.323 175.410 174.090 -0.005 0.000 1.382 427 c CA -0.642 55.683 56.329 -0.007 0.000 1.742 427 c CB -1.216 41.289 42.510 -0.007 0.000 1.812 427 c HN 0.476 nan 8.230 nan 0.000 0.559 428 c N 1.512 120.113 118.600 0.002 0.000 2.493 428 c HA 0.565 5.137 4.570 0.003 0.000 0.326 428 c C -0.791 173.298 174.090 -0.002 0.000 1.200 428 c CA -0.515 55.814 56.329 0.001 0.000 1.739 428 c CB 0.684 43.198 42.510 0.007 0.000 2.300 428 c HN 0.573 nan 8.230 nan 0.000 0.500 429 D N 2.759 123.156 120.400 -0.005 0.000 2.428 429 D HA 0.492 5.134 4.640 0.003 0.000 0.221 429 D C 0.899 177.195 176.300 -0.006 0.000 1.123 429 D CA 0.315 54.312 54.000 -0.005 0.000 0.869 429 D CB 1.406 42.202 40.800 -0.006 0.000 1.032 429 D HN 0.713 nan 8.370 nan 0.000 0.506 430 A N 4.232 127.049 122.820 -0.005 0.000 1.881 430 A HA -0.235 4.086 4.320 0.003 0.000 0.219 430 A C 2.242 179.820 177.584 -0.009 0.000 1.215 430 A CA 2.214 54.247 52.037 -0.007 0.000 0.648 430 A CB -1.201 17.797 19.000 -0.004 0.000 0.832 430 A HN 0.716 nan 8.150 nan 0.000 0.455 431 A N -1.335 121.481 122.820 -0.006 0.000 2.032 431 A HA -0.085 4.237 4.320 0.003 0.000 0.221 431 A C 2.203 179.782 177.584 -0.009 0.000 1.165 431 A CA 2.669 54.702 52.037 -0.007 0.000 0.645 431 A CB -0.967 18.031 19.000 -0.004 0.000 0.807 431 A HN 1.037 nan 8.150 nan 0.000 0.453 432 T N -7.520 107.028 114.554 -0.010 0.000 3.010 432 T HA 0.201 4.553 4.350 0.003 0.000 0.257 432 T C 0.597 175.288 174.700 -0.016 0.000 1.020 432 T CA 0.541 62.634 62.100 -0.012 0.000 0.938 432 T CB -0.767 68.095 68.868 -0.010 0.000 1.049 432 T HN 0.759 nan 8.240 nan 0.000 0.522 433 c N 2.260 120.850 118.600 -0.017 0.000 4.365 433 c HA -0.084 4.488 4.570 0.003 0.000 0.299 433 c C 0.073 174.151 174.090 -0.019 0.000 1.409 433 c CA 0.361 56.677 56.329 -0.021 0.000 2.007 433 c CB -2.224 40.268 42.510 -0.030 0.000 1.264 433 c HN 0.555 nan 8.230 nan 0.000 0.777 434 K N -0.183 120.209 120.400 -0.014 0.000 2.328 434 K HA 0.743 5.065 4.320 0.003 0.000 0.246 434 K C 0.015 176.609 176.600 -0.010 0.000 0.955 434 K CA -0.600 55.679 56.287 -0.012 0.000 0.817 434 K CB 1.178 33.672 32.500 -0.011 0.000 1.208 434 K HN 0.302 nan 8.250 nan 0.000 0.432 435 L N 2.110 123.326 121.223 -0.011 0.000 2.439 435 L HA 0.246 4.587 4.340 0.003 0.000 0.269 435 L C 0.741 177.601 176.870 -0.016 0.000 1.179 435 L CA 0.056 54.887 54.840 -0.014 0.000 0.828 435 L CB 0.256 42.302 42.059 -0.021 0.000 1.106 435 L HN 0.570 nan 8.230 nan 0.000 0.467 436 K N 0.968 121.357 120.400 -0.018 0.000 2.444 436 K HA 0.690 5.012 4.320 0.003 0.000 0.252 436 K C -0.181 176.406 176.600 -0.022 0.000 0.993 436 K CA -0.667 55.610 56.287 -0.017 0.000 0.847 436 K CB 1.916 34.409 32.500 -0.012 0.000 1.340 436 K HN 0.530 nan 8.250 nan 0.000 0.446 437 S N -0.176 115.512 115.700 -0.020 0.000 3.330 437 S HA -0.222 4.250 4.470 0.003 0.000 0.630 437 S C 0.658 175.239 174.600 -0.032 0.000 2.776 437 S CA 1.031 59.218 58.200 -0.022 0.000 3.494 437 S CB -1.619 61.569 63.200 -0.019 0.000 0.291 437 S HN 1.355 nan 8.310 nan 0.000 1.451 438 G N 1.154 109.933 108.800 -0.035 0.000 3.455 438 G HA2 0.459 4.420 3.960 0.003 0.000 0.250 438 G HA3 0.459 4.420 3.960 0.003 0.000 0.250 438 G C -0.264 174.593 174.900 -0.071 0.000 1.071 438 G CA 0.547 45.619 45.100 -0.048 0.000 1.812 438 G HN 0.741 nan 8.290 nan 0.000 0.643 439 S N -0.062 115.591 115.700 -0.078 0.000 2.433 439 S HA 0.237 4.709 4.470 0.003 0.000 0.310 439 S C 0.832 175.332 174.600 -0.166 0.000 1.097 439 S CA -0.590 57.545 58.200 -0.108 0.000 1.103 439 S CB 1.944 65.102 63.200 -0.070 0.000 0.992 439 S HN 0.549 nan 8.310 nan 0.000 0.469 440 Q N 0.637 120.256 119.800 -0.302 0.000 2.354 440 Q HA 0.131 4.473 4.340 0.003 0.000 0.203 440 Q C 0.550 176.290 176.000 -0.433 0.000 0.933 440 Q CA 0.396 55.885 55.803 -0.524 0.000 0.901 440 Q CB 0.169 28.221 28.738 -1.143 0.000 1.007 440 Q HN 0.909 nan 8.270 nan 0.000 0.495 441 c N -4.641 113.801 118.600 -0.262 0.000 3.311 441 c HA 0.844 5.415 4.570 0.003 0.000 0.325 441 c C 0.474 174.558 174.090 -0.011 0.000 1.352 441 c CA -0.559 55.736 56.329 -0.057 0.000 1.308 441 c CB 1.154 43.695 42.510 0.051 0.000 1.619 441 c HN 0.205 nan 8.230 nan 0.000 0.469 442 G N -0.035 108.801 108.800 0.059 0.000 4.908 442 G HA2 0.521 4.482 3.960 0.003 0.000 0.267 442 G HA3 0.521 4.482 3.960 0.003 0.000 0.267 442 G C -0.461 174.523 174.900 0.140 0.000 0.958 442 G CA 0.319 45.458 45.100 0.064 0.000 0.743 442 G HN 1.284 nan 8.290 nan 0.000 0.410 443 H N -0.323 118.766 119.070 0.031 0.000 3.024 443 H HA 0.520 5.078 4.556 0.003 0.000 0.324 443 H C -0.074 175.286 175.328 0.053 0.000 1.347 443 H CA 0.553 56.624 56.048 0.038 0.000 1.182 443 H CB 1.766 31.543 29.762 0.024 0.000 1.889 443 H HN 1.204 nan 8.280 nan 0.000 0.528 444 G N 2.450 110.912 108.800 -0.563 0.000 2.587 444 G HA2 -0.154 3.807 3.960 0.003 0.000 0.686 444 G HA3 -0.154 3.807 3.960 0.003 0.000 0.686 444 G C -0.175 174.658 174.900 -0.112 0.000 1.236 444 G CA 0.013 44.983 45.100 -0.216 0.000 0.820 444 G HN 0.553 nan 8.290 nan 0.000 0.645 445 D N -0.582 119.782 120.400 -0.060 0.000 2.363 445 D HA 0.079 4.720 4.640 0.003 0.000 0.220 445 D C 1.556 177.864 176.300 0.013 0.000 0.994 445 D CA 1.019 55.006 54.000 -0.022 0.000 0.890 445 D CB 0.079 40.869 40.800 -0.018 0.000 0.906 445 D HN 0.433 nan 8.370 nan 0.000 0.530 446 c N 0.546 119.168 118.600 0.037 0.000 2.638 446 c HA 0.356 4.928 4.570 0.003 0.000 0.282 446 c C 0.429 174.596 174.090 0.129 0.000 1.473 446 c CA -1.037 55.336 56.329 0.073 0.000 1.781 446 c CB -0.691 41.857 42.510 0.063 0.000 2.780 446 c HN 0.275 nan 8.230 nan 0.000 0.531 447 c N 2.238 120.894 118.600 0.093 0.000 2.322 447 c HA 0.584 5.156 4.570 0.003 0.000 0.324 447 c C -0.459 173.660 174.090 0.048 0.000 1.249 447 c CA -0.147 56.238 56.329 0.093 0.000 1.453 447 c CB -0.061 42.497 42.510 0.081 0.000 2.145 447 c HN 0.688 nan 8.230 nan 0.000 0.466 448 E N 4.119 124.344 120.200 0.041 0.000 2.185 448 E HA 0.265 4.617 4.350 0.003 0.000 0.261 448 E C -0.440 176.165 176.600 0.009 0.000 0.879 448 E CA -0.087 56.328 56.400 0.025 0.000 0.756 448 E CB 0.857 30.575 29.700 0.031 0.000 1.152 448 E HN 0.817 nan 8.360 nan 0.000 0.416 449 Q N 2.782 122.585 119.800 0.006 0.000 2.439 449 Q HA -0.261 4.081 4.340 0.003 0.000 0.325 449 Q C -0.138 175.849 176.000 -0.021 0.000 1.372 449 Q CA 0.637 56.438 55.803 -0.003 0.000 0.909 449 Q CB -2.217 26.520 28.738 -0.001 0.000 1.167 449 Q HN 0.941 nan 8.270 nan 0.000 0.418 450 c N -2.770 115.814 118.600 -0.026 0.000 4.497 450 c HA -0.213 4.359 4.570 0.003 0.000 0.268 450 c C 0.597 174.613 174.090 -0.125 0.000 1.343 450 c CA 1.382 57.675 56.329 -0.059 0.000 1.742 450 c CB -2.046 40.431 42.510 -0.055 0.000 1.450 450 c HN 0.542 nan 8.230 nan 0.000 0.733 451 K N -0.810 119.528 120.400 -0.102 0.000 2.328 451 K HA 0.694 5.016 4.320 0.003 0.000 0.246 451 K C -0.192 176.376 176.600 -0.054 0.000 0.955 451 K CA -0.623 55.568 56.287 -0.160 0.000 0.817 451 K CB 1.149 33.602 32.500 -0.078 0.000 1.208 451 K HN 0.207 nan 8.250 nan 0.000 0.432 452 F N 1.302 121.261 119.950 0.015 0.000 2.578 452 F HA -0.007 4.522 4.527 0.003 0.000 0.376 452 F C 1.063 176.872 175.800 0.015 0.000 1.085 452 F CA -0.160 57.849 58.000 0.016 0.000 1.260 452 F CB 0.660 39.668 39.000 0.015 0.000 1.095 452 F HN 0.411 nan 8.300 nan 0.000 0.573 453 S N 2.028 117.857 115.700 0.215 0.000 2.573 453 S HA 0.059 4.531 4.470 0.003 0.000 0.277 453 S C -0.146 174.520 174.600 0.111 0.000 1.346 453 S CA -0.872 57.401 58.200 0.122 0.000 1.034 453 S CB 0.568 63.822 63.200 0.091 0.000 0.879 453 S HN 0.467 nan 8.310 nan 0.000 0.528 454 K N 1.188 121.634 120.400 0.077 0.000 2.382 454 K HA 0.266 4.587 4.320 0.003 0.000 0.275 454 K C 0.198 176.825 176.600 0.045 0.000 1.009 454 K CA -0.170 56.153 56.287 0.060 0.000 0.970 454 K CB 0.257 32.783 32.500 0.042 0.000 0.934 454 K HN 0.276 nan 8.250 nan 0.000 0.479 455 S N 2.010 117.729 115.700 0.031 0.000 2.593 455 S HA 0.276 4.748 4.470 0.003 0.000 0.300 455 S C 1.240 175.845 174.600 0.007 0.000 1.267 455 S CA 1.114 59.323 58.200 0.015 0.000 1.065 455 S CB -0.966 62.235 63.200 0.002 0.000 0.807 455 S HN 1.353 nan 8.310 nan 0.000 0.499 456 G N 3.239 112.047 108.800 0.013 0.000 2.195 456 G HA2 -0.230 3.731 3.960 0.003 0.000 0.246 456 G HA3 -0.230 3.731 3.960 0.003 0.000 0.246 456 G C 0.258 175.169 174.900 0.018 0.000 0.984 456 G CA 0.205 45.281 45.100 -0.039 0.000 0.633 456 G HN 0.968 nan 8.290 nan 0.000 0.525 457 T N 1.287 115.885 114.554 0.073 0.000 2.916 457 T HA 0.379 4.730 4.350 0.003 0.000 0.303 457 T C 0.386 175.198 174.700 0.187 0.000 1.025 457 T CA 0.423 62.582 62.100 0.099 0.000 1.142 457 T CB 1.504 70.415 68.868 0.072 0.000 0.947 457 T HN 0.433 nan 8.240 nan 0.000 0.544 458 E N 1.259 121.582 120.200 0.205 0.000 2.290 458 E HA 0.133 4.485 4.350 0.003 0.000 0.277 458 E C 0.679 177.309 176.600 0.049 0.000 1.035 458 E CA -0.611 55.899 56.400 0.184 0.000 0.873 458 E CB 0.207 29.997 29.700 0.150 0.000 1.029 458 E HN 0.895 nan 8.360 nan 0.000 0.419 459 c N 3.429 122.018 118.600 -0.018 0.000 3.403 459 c HA 0.462 5.034 4.570 0.003 0.000 0.317 459 c C 0.764 174.831 174.090 -0.039 0.000 1.346 459 c CA -0.776 55.542 56.329 -0.018 0.000 1.743 459 c CB -0.374 42.130 42.510 -0.010 0.000 2.308 459 c HN 0.633 nan 8.230 nan 0.000 0.675 460 R N 1.385 121.838 120.500 -0.077 0.000 2.569 460 R HA 0.581 4.923 4.340 0.003 0.000 0.293 460 R C -0.310 175.948 176.300 -0.070 0.000 1.186 460 R CA -0.003 56.061 56.100 -0.060 0.000 0.956 460 R CB 1.277 31.540 30.300 -0.063 0.000 1.196 460 R HN 0.418 nan 8.270 nan 0.000 0.444 461 A N 2.423 125.222 122.820 -0.035 0.000 2.466 461 A HA 0.159 4.480 4.320 0.003 0.000 0.238 461 A C 0.177 177.747 177.584 -0.023 0.000 1.074 461 A CA 0.061 52.083 52.037 -0.026 0.000 0.774 461 A CB 0.794 19.788 19.000 -0.010 0.000 1.015 461 A HN 0.664 nan 8.150 nan 0.000 0.498 462 S N 1.518 117.206 115.700 -0.021 0.000 2.510 462 S HA 0.237 4.708 4.470 0.003 0.000 0.279 462 S C 1.131 175.713 174.600 -0.030 0.000 1.284 462 S CA -0.289 57.897 58.200 -0.023 0.000 1.059 462 S CB -0.089 63.097 63.200 -0.024 0.000 0.901 462 S HN 0.576 nan 8.310 nan 0.000 0.491 463 M N 3.744 123.321 119.600 -0.039 0.000 2.236 463 M HA 0.038 4.520 4.480 0.003 0.000 0.266 463 M C 0.827 177.081 176.300 -0.077 0.000 1.070 463 M CA 0.661 55.925 55.300 -0.060 0.000 1.137 463 M CB -0.144 32.402 32.600 -0.090 0.000 1.378 463 M HN 0.869 nan 8.290 nan 0.000 0.426 464 S N -2.232 113.412 115.700 -0.093 0.000 2.683 464 S HA 0.119 4.591 4.470 0.003 0.000 0.269 464 S C 0.195 174.730 174.600 -0.109 0.000 1.165 464 S CA -0.769 57.379 58.200 -0.087 0.000 0.840 464 S CB 1.031 64.176 63.200 -0.091 0.000 1.169 464 S HN 0.304 nan 8.310 nan 0.000 0.490 465 E N -0.372 119.779 120.200 -0.082 0.000 2.160 465 E HA -0.167 4.184 4.350 0.003 0.000 0.195 465 E C 0.998 177.433 176.600 -0.275 0.000 0.991 465 E CA 1.778 58.126 56.400 -0.087 0.000 0.810 465 E CB -0.345 29.355 29.700 -0.001 0.000 0.742 465 E HN 0.616 nan 8.360 nan 0.000 0.466 466 c N 1.239 119.677 118.600 -0.269 0.000 2.573 466 c HA 0.110 4.681 4.570 0.003 0.000 0.273 466 c C 0.469 174.295 174.090 -0.439 0.000 1.346 466 c CA -0.245 55.844 56.329 -0.399 0.000 1.702 466 c CB -1.128 41.285 42.510 -0.162 0.000 1.751 466 c HN 0.316 nan 8.230 nan 0.000 0.583 467 D N 0.682 120.883 120.400 -0.332 0.000 2.404 467 D HA 0.287 4.929 4.640 0.003 0.000 0.267 467 D C -2.763 173.494 176.300 -0.071 0.000 1.194 467 D CA -1.781 52.161 54.000 -0.097 0.000 0.910 467 D CB 0.910 41.669 40.800 -0.068 0.000 1.090 467 D HN 0.055 nan 8.370 nan 0.000 0.511 468 P HA 0.215 nan 4.420 nan 0.000 0.266 468 P C -0.608 176.682 177.300 -0.017 0.000 1.195 468 P CA -0.313 62.787 63.100 -0.000 0.000 0.768 468 P CB 0.828 32.579 31.700 0.084 0.000 0.838 469 A N 2.682 125.472 122.820 -0.050 0.000 2.386 469 A HA 0.268 4.589 4.320 0.003 0.000 0.248 469 A C 0.187 177.541 177.584 -0.383 0.000 1.082 469 A CA 0.035 51.965 52.037 -0.178 0.000 0.789 469 A CB -0.150 18.749 19.000 -0.168 0.000 1.025 469 A HN 0.478 nan 8.150 nan 0.000 0.490 470 E N 0.747 120.707 120.200 -0.399 0.000 2.248 470 E HA 0.545 4.897 4.350 0.003 0.000 0.272 470 E C -0.668 175.574 176.600 -0.596 0.000 1.008 470 E CA -0.168 56.003 56.400 -0.382 0.000 0.856 470 E CB 0.938 30.532 29.700 -0.177 0.000 1.120 470 E HN 0.657 nan 8.360 nan 0.000 0.397 471 H N -0.089 118.977 119.070 -0.007 0.000 2.690 471 H HA 0.350 4.908 4.556 0.003 0.000 0.368 471 H C -0.483 174.837 175.328 -0.013 0.000 1.150 471 H CA -0.909 55.136 56.048 -0.005 0.000 1.174 471 H CB 0.960 30.721 29.762 -0.002 0.000 1.684 471 H HN 0.472 nan 8.280 nan 0.000 0.538 472 c N 1.833 120.499 118.600 0.110 0.000 2.679 472 c HA -0.007 4.565 4.570 0.003 0.000 0.417 472 c C 2.285 176.393 174.090 0.030 0.000 1.302 472 c CA 0.323 56.680 56.329 0.048 0.000 1.973 472 c CB 0.024 42.565 42.510 0.050 0.000 2.715 472 c HN 0.931 nan 8.230 nan 0.000 0.628 473 T N -0.909 113.632 114.554 -0.022 0.000 3.043 473 T HA 0.249 4.601 4.350 0.003 0.000 0.263 473 T C 1.503 176.168 174.700 -0.059 0.000 1.094 473 T CA 1.139 63.212 62.100 -0.045 0.000 1.127 473 T CB -0.092 68.725 68.868 -0.084 0.000 0.905 473 T HN 1.671 nan 8.240 nan 0.000 0.490 474 G N 1.112 109.873 108.800 -0.065 0.000 2.217 474 G HA2 -0.262 3.700 3.960 0.003 0.000 0.246 474 G HA3 -0.262 3.700 3.960 0.003 0.000 0.246 474 G C 0.722 175.542 174.900 -0.134 0.000 0.990 474 G CA 0.370 45.450 45.100 -0.033 0.000 0.627 474 G HN 0.588 nan 8.290 nan 0.000 0.522 475 Q N -0.400 119.195 119.800 -0.340 0.000 2.149 475 Q HA 0.477 4.818 4.340 0.003 0.000 0.221 475 Q C 0.370 175.695 176.000 -1.125 0.000 0.807 475 Q CA 0.693 56.126 55.803 -0.616 0.000 1.000 475 Q CB 1.453 30.019 28.738 -0.286 0.000 1.157 475 Q HN 0.416 nan 8.270 nan 0.000 0.487 476 S N -0.546 114.574 115.700 -0.967 0.000 2.564 476 S HA 0.304 4.775 4.470 0.003 0.000 0.274 476 S C 0.471 174.896 174.600 -0.291 0.000 1.124 476 S CA -0.375 57.427 58.200 -0.664 0.000 0.869 476 S CB 1.600 64.636 63.200 -0.272 0.000 1.105 476 S HN 0.162 nan 8.310 nan 0.000 0.472 477 S N 1.528 117.268 115.700 0.066 0.000 2.524 477 S HA 0.261 4.733 4.470 0.003 0.000 0.216 477 S C 0.096 174.773 174.600 0.127 0.000 0.987 477 S CA -0.117 58.234 58.200 0.253 0.000 0.909 477 S CB -0.206 63.200 63.200 0.343 0.000 0.781 477 S HN 0.663 nan 8.310 nan 0.000 0.521 478 E N 1.000 121.241 120.200 0.069 0.000 2.204 478 E HA 0.325 4.676 4.350 0.003 0.000 0.276 478 E C -0.713 175.890 176.600 0.004 0.000 0.974 478 E CA -0.804 55.625 56.400 0.049 0.000 0.815 478 E CB 1.492 31.224 29.700 0.052 0.000 1.119 478 E HN 0.253 nan 8.360 nan 0.000 0.393 479 c N 3.911 122.509 118.600 -0.004 0.000 2.637 479 c HA 0.289 4.861 4.570 0.003 0.000 0.418 479 c C -1.898 172.170 174.090 -0.037 0.000 1.319 479 c CA -1.161 55.154 56.329 -0.023 0.000 1.949 479 c CB -0.609 41.882 42.510 -0.031 0.000 2.639 479 c HN 0.465 nan 8.230 nan 0.000 0.594 480 P HA 0.206 nan 4.420 nan 0.000 0.269 480 P C -0.652 176.604 177.300 -0.072 0.000 1.217 480 P CA 0.217 63.284 63.100 -0.055 0.000 0.783 480 P CB 0.368 32.038 31.700 -0.050 0.000 0.898 481 A N 1.493 124.264 122.820 -0.080 0.000 2.520 481 A HA 0.056 4.377 4.320 0.003 0.000 0.235 481 A C 0.394 177.892 177.584 -0.144 0.000 1.065 481 A CA 0.056 52.029 52.037 -0.106 0.000 0.764 481 A CB -0.358 18.577 19.000 -0.108 0.000 1.002 481 A HN 0.531 nan 8.150 nan 0.000 0.502 482 D N 1.004 121.294 120.400 -0.182 0.000 2.382 482 D HA 0.331 4.972 4.640 0.003 0.000 0.259 482 D C 0.089 176.124 176.300 -0.442 0.000 1.224 482 D CA 0.366 54.213 54.000 -0.254 0.000 0.894 482 D CB 0.413 41.074 40.800 -0.232 0.000 1.127 482 D HN 0.508 nan 8.370 nan 0.000 0.487 483 V N 1.444 121.143 119.914 -0.358 0.000 2.919 483 V HA 0.738 4.860 4.120 0.003 0.000 0.316 483 V C -0.262 175.676 176.094 -0.261 0.000 1.077 483 V CA -0.888 61.185 62.300 -0.378 0.000 0.977 483 V CB 1.436 33.168 31.823 -0.151 0.000 1.039 483 V HN 0.396 nan 8.190 nan 0.000 0.441 484 F N -0.803 119.126 119.950 -0.035 0.000 2.654 484 F HA 0.587 5.116 4.527 0.003 0.000 0.334 484 F C 0.685 176.515 175.800 0.051 0.000 1.078 484 F CA -1.192 56.782 58.000 -0.044 0.000 0.986 484 F CB 1.626 40.578 39.000 -0.080 0.000 1.362 484 F HN 0.601 nan 8.300 nan 0.000 0.498 485 H N 0.588 119.758 119.070 0.166 0.000 2.671 485 H HA 0.128 4.686 4.556 0.003 0.000 0.372 485 H C -0.339 175.013 175.328 0.040 0.000 1.227 485 H CA -0.882 55.207 56.048 0.069 0.000 1.426 485 H CB 0.741 30.527 29.762 0.041 0.000 1.480 485 H HN 0.120 nan 8.280 nan 0.000 0.611 486 K N 2.091 122.561 120.400 0.116 0.000 2.401 486 K HA -0.014 4.307 4.320 0.003 0.000 0.278 486 K C -0.141 176.431 176.600 -0.047 0.000 1.018 486 K CA 0.108 56.406 56.287 0.019 0.000 0.981 486 K CB 0.243 32.743 32.500 -0.000 0.000 0.933 486 K HN 0.610 nan 8.250 nan 0.000 0.477 487 N N 0.259 118.837 118.700 -0.203 0.000 2.412 487 N HA -0.007 4.735 4.740 0.003 0.000 0.254 487 N C 0.989 176.231 175.510 -0.447 0.000 1.232 487 N CA 0.859 53.599 53.050 -0.517 0.000 0.880 487 N CB 0.354 38.175 38.487 -1.111 0.000 1.076 487 N HN 0.779 nan 8.380 nan 0.000 0.458 488 G N 1.004 109.684 108.800 -0.201 0.000 2.232 488 G HA2 -0.295 3.667 3.960 0.003 0.000 0.226 488 G HA3 -0.295 3.667 3.960 0.003 0.000 0.226 488 G C 0.118 175.139 174.900 0.201 0.000 0.996 488 G CA -0.316 44.852 45.100 0.113 0.000 0.626 488 G HN 0.633 nan 8.290 nan 0.000 0.509 489 Q N 1.615 121.503 119.800 0.147 0.000 2.337 489 Q HA 0.404 4.745 4.340 0.003 0.000 0.270 489 Q C -2.239 173.903 176.000 0.235 0.000 1.002 489 Q CA -1.403 54.496 55.803 0.159 0.000 0.888 489 Q CB 0.775 29.562 28.738 0.080 0.000 1.222 489 Q HN 0.217 nan 8.270 nan 0.000 0.400 490 P HA -0.037 nan 4.420 nan 0.000 0.266 490 P C -1.117 176.210 177.300 0.045 0.000 1.195 490 P CA -0.097 63.051 63.100 0.081 0.000 0.768 490 P CB 0.419 32.147 31.700 0.047 0.000 0.838 491 c N 1.015 119.599 118.600 -0.026 0.000 3.241 491 c HA 0.593 5.165 4.570 0.003 0.000 0.312 491 c C -0.268 173.828 174.090 0.009 0.000 1.350 491 c CA -1.309 55.035 56.329 0.025 0.000 1.415 491 c CB 0.125 42.670 42.510 0.058 0.000 1.770 491 c HN 0.588 nan 8.230 nan 0.000 0.466 492 L N 1.073 122.321 121.223 0.042 0.000 3.746 492 L HA -0.162 4.179 4.340 0.003 0.000 0.542 492 L C 0.487 177.432 176.870 0.125 0.000 1.268 492 L CA 1.312 56.188 54.840 0.060 0.000 0.818 492 L CB -1.556 40.521 42.059 0.030 0.000 1.472 492 L HN 1.200 nan 8.230 nan 0.000 0.843 493 D N 1.566 122.028 120.400 0.103 0.000 2.701 493 D HA -0.248 4.393 4.640 0.003 0.000 0.235 493 D C 0.731 177.106 176.300 0.124 0.000 1.155 493 D CA 1.566 55.647 54.000 0.134 0.000 0.649 493 D CB -0.376 40.534 40.800 0.184 0.000 1.050 493 D HN 0.778 nan 8.370 nan 0.000 0.425 494 N N -1.837 116.863 118.700 -0.001 0.000 2.776 494 N HA -0.279 4.462 4.740 0.003 0.000 0.250 494 N C -0.018 175.308 175.510 -0.307 0.000 1.112 494 N CA 1.200 54.148 53.050 -0.169 0.000 0.733 494 N CB -1.719 36.662 38.487 -0.176 0.000 1.097 494 N HN 0.523 nan 8.380 nan 0.000 0.558 495 Y N -0.335 119.861 120.300 -0.173 0.000 2.449 495 Y HA 0.398 4.950 4.550 0.003 0.000 0.254 495 Y C 1.834 177.609 175.900 -0.209 0.000 1.140 495 Y CA 0.754 58.760 58.100 -0.156 0.000 1.272 495 Y CB 0.996 39.395 38.460 -0.102 0.000 1.114 495 Y HN 0.222 nan 8.280 nan 0.000 0.525 496 G N -1.808 106.878 108.800 -0.190 0.000 2.721 496 G HA2 0.522 4.484 3.960 0.003 0.000 0.296 496 G HA3 0.522 4.484 3.960 0.003 0.000 0.296 496 G C -2.208 172.422 174.900 -0.450 0.000 1.383 496 G CA -0.645 44.315 45.100 -0.234 0.000 0.788 496 G HN -0.093 nan 8.290 nan 0.000 0.500 497 Y N -1.051 119.299 120.300 0.082 0.000 2.492 497 Y HA 0.428 4.980 4.550 0.003 0.000 0.346 497 Y C 0.537 176.498 175.900 0.102 0.000 0.997 497 Y CA -0.886 57.272 58.100 0.097 0.000 1.025 497 Y CB 1.832 40.371 38.460 0.132 0.000 1.263 497 Y HN 0.621 nan 8.280 nan 0.000 0.454 498 c N 2.539 121.273 118.600 0.223 0.000 2.634 498 c HA 0.053 4.625 4.570 0.003 0.000 0.417 498 c C -0.301 173.857 174.090 0.113 0.000 1.334 498 c CA 0.162 56.566 56.329 0.124 0.000 1.829 498 c CB -1.328 41.238 42.510 0.094 0.000 2.665 498 c HN 0.713 nan 8.230 nan 0.000 0.614 499 Y N 2.774 123.033 120.300 -0.067 0.000 2.301 499 Y HA 0.277 4.829 4.550 0.003 0.000 0.325 499 Y C 0.314 176.134 175.900 -0.133 0.000 1.103 499 Y CA -0.754 57.296 58.100 -0.083 0.000 1.182 499 Y CB 0.121 38.599 38.460 0.031 0.000 1.139 499 Y HN 0.949 nan 8.280 nan 0.000 0.443 500 N N 4.654 122.967 118.700 -0.645 0.000 2.699 500 N HA -0.256 4.485 4.740 0.003 0.000 0.256 500 N C 0.921 175.901 175.510 -0.883 0.000 0.993 500 N CA 0.936 53.648 53.050 -0.563 0.000 0.759 500 N CB -0.770 37.324 38.487 -0.655 0.000 0.906 500 N HN 1.282 nan 8.380 nan 0.000 0.541 501 G N -1.257 106.929 108.800 -1.024 0.000 2.179 501 G HA2 -0.302 3.660 3.960 0.003 0.000 0.260 501 G HA3 -0.302 3.660 3.960 0.003 0.000 0.260 501 G C -0.066 174.477 174.900 -0.595 0.000 0.977 501 G CA 0.467 44.757 45.100 -1.351 0.000 0.641 501 G HN 0.557 nan 8.290 nan 0.000 0.533 502 N N -1.276 117.220 118.700 -0.340 0.000 2.509 502 N HA 0.543 5.284 4.740 0.003 0.000 0.280 502 N C -0.971 174.518 175.510 -0.035 0.000 1.306 502 N CA 0.058 53.017 53.050 -0.152 0.000 0.782 502 N CB 1.787 40.219 38.487 -0.091 0.000 1.493 502 N HN 0.243 nan 8.380 nan 0.000 0.498 503 c N 3.078 121.681 118.600 0.005 0.000 2.787 503 c HA 0.381 4.952 4.570 0.003 0.000 0.265 503 c C -2.364 171.755 174.090 0.048 0.000 1.190 503 c CA -1.604 54.749 56.329 0.041 0.000 1.616 503 c CB -1.085 41.441 42.510 0.025 0.000 1.732 503 c HN 0.419 nan 8.230 nan 0.000 0.433 504 P HA 0.269 nan 4.420 nan 0.000 0.270 504 P C -0.584 176.733 177.300 0.029 0.000 1.242 504 P CA 0.657 63.787 63.100 0.050 0.000 0.768 504 P CB 0.373 32.105 31.700 0.053 0.000 0.820 505 I N -0.199 120.369 120.570 -0.004 0.000 2.730 505 I HA 0.332 4.504 4.170 0.003 0.000 0.298 505 I C 1.450 177.585 176.117 0.030 0.000 1.089 505 I CA -1.502 59.792 61.300 -0.009 0.000 1.041 505 I CB 1.959 39.902 38.000 -0.094 0.000 1.235 505 I HN 0.023 nan 8.210 nan 0.000 0.423 506 M N 1.944 121.598 119.600 0.091 0.000 2.082 506 M HA -0.201 4.281 4.480 0.003 0.000 0.258 506 M C 2.030 178.451 176.300 0.200 0.000 1.069 506 M CA 2.257 57.649 55.300 0.153 0.000 1.102 506 M CB -0.847 31.875 32.600 0.204 0.000 1.336 506 M HN 0.900 nan 8.290 nan 0.000 0.404 507 Y N 1.325 121.678 120.300 0.087 0.000 2.114 507 Y HA -0.293 4.259 4.550 0.003 0.000 0.282 507 Y C 2.406 178.429 175.900 0.204 0.000 1.165 507 Y CA 1.984 60.164 58.100 0.134 0.000 1.148 507 Y CB -0.981 37.532 38.460 0.088 0.000 0.972 507 Y HN 0.286 nan 8.280 nan 0.000 0.504 508 H N 0.053 118.965 119.070 -0.263 0.000 2.387 508 H HA -0.103 4.455 4.556 0.003 0.000 0.299 508 H C 2.217 177.447 175.328 -0.163 0.000 1.090 508 H CA 1.777 57.620 56.048 -0.342 0.000 1.332 508 H CB -0.486 29.149 29.762 -0.211 0.000 1.386 508 H HN 0.540 nan 8.280 nan 0.000 0.516 509 Q N -0.705 119.116 119.800 0.035 0.000 2.119 509 Q HA -0.112 4.229 4.340 0.003 0.000 0.201 509 Q C 2.584 178.533 176.000 -0.085 0.000 0.972 509 Q CA 1.419 57.198 55.803 -0.040 0.000 0.847 509 Q CB -0.083 28.640 28.738 -0.025 0.000 0.903 509 Q HN 0.383 nan 8.270 nan 0.000 0.433 510 c N -0.327 118.287 118.600 0.024 0.000 2.432 510 c HA -0.172 4.399 4.570 0.003 0.000 0.277 510 c C 2.464 176.556 174.090 0.004 0.000 1.249 510 c CA 0.675 57.064 56.329 0.100 0.000 1.725 510 c CB -0.942 41.717 42.510 0.247 0.000 2.028 510 c HN 0.559 nan 8.230 nan 0.000 0.477 511 Y N 2.220 122.413 120.300 -0.179 0.000 2.145 511 Y HA -0.199 4.354 4.550 0.004 0.000 0.286 511 Y C 2.133 177.893 175.900 -0.232 0.000 1.145 511 Y CA 2.134 60.095 58.100 -0.233 0.000 1.148 511 Y CB -0.463 37.747 38.460 -0.416 0.000 0.981 511 Y HN 0.324 nan 8.280 nan 0.000 0.507 512 D N 0.140 120.452 120.400 -0.147 0.000 2.144 512 D HA -0.176 4.465 4.640 0.003 0.000 0.199 512 D C 2.174 178.220 176.300 -0.422 0.000 0.984 512 D CA 1.613 55.465 54.000 -0.248 0.000 0.834 512 D CB -0.303 40.391 40.800 -0.177 0.000 0.955 512 D HN 0.422 nan 8.370 nan 0.000 0.465 513 L N -1.358 119.525 121.223 -0.565 0.000 2.162 513 L HA 0.024 4.366 4.340 0.003 0.000 0.205 513 L C 1.485 177.841 176.870 -0.856 0.000 1.086 513 L CA 0.751 55.040 54.840 -0.919 0.000 0.778 513 L CB -0.048 41.131 42.059 -1.467 0.000 0.928 513 L HN -0.025 nan 8.230 nan 0.000 0.446 514 F N -1.166 118.666 119.950 -0.198 0.000 2.746 514 F HA 0.444 4.972 4.527 0.001 0.000 0.320 514 F C 1.278 176.927 175.800 -0.252 0.000 1.097 514 F CA 0.060 57.960 58.000 -0.168 0.000 1.195 514 F CB 0.599 39.541 39.000 -0.097 0.000 1.056 514 F HN 0.068 nan 8.300 nan 0.000 0.562 515 G N 1.318 109.914 108.800 -0.341 0.000 2.627 515 G HA2 0.072 4.034 3.960 0.003 0.000 0.214 515 G HA3 0.072 4.034 3.960 0.003 0.000 0.214 515 G C -0.260 174.430 174.900 -0.349 0.000 1.331 515 G CA -0.832 43.964 45.100 -0.506 0.000 0.891 515 G HN 0.527 nan 8.290 nan 0.000 0.539 516 A N -0.640 122.103 122.820 -0.128 0.000 2.406 516 A HA 0.527 4.848 4.320 0.003 0.000 0.243 516 A C 1.175 178.770 177.584 0.018 0.000 1.082 516 A CA 1.374 53.476 52.037 0.107 0.000 0.786 516 A CB -0.122 18.973 19.000 0.160 0.000 1.029 516 A HN 1.841 nan 8.150 nan 0.000 0.495 517 D N -1.561 118.833 120.400 -0.009 0.000 2.945 517 D HA -0.136 4.506 4.640 0.003 0.000 0.225 517 D C -0.579 175.565 176.300 -0.261 0.000 1.158 517 D CA 1.350 55.320 54.000 -0.051 0.000 0.805 517 D CB -1.727 39.135 40.800 0.104 0.000 1.098 517 D HN 0.342 nan 8.370 nan 0.000 0.426 518 V N 1.003 120.617 119.914 -0.501 0.000 2.483 518 V HA 0.497 4.619 4.120 0.003 0.000 0.297 518 V C -0.152 175.718 176.094 -0.373 0.000 1.027 518 V CA -0.715 61.427 62.300 -0.264 0.000 0.855 518 V CB 1.442 33.264 31.823 -0.003 0.000 0.995 518 V HN 0.013 nan 8.190 nan 0.000 0.424 519 Y N 0.526 120.970 120.300 0.240 0.000 2.659 519 Y HA 0.477 5.029 4.550 0.003 0.000 0.333 519 Y C 0.542 176.586 175.900 0.241 0.000 1.064 519 Y CA -1.338 56.923 58.100 0.268 0.000 1.141 519 Y CB 0.873 39.407 38.460 0.124 0.000 1.316 519 Y HN 0.606 nan 8.280 nan 0.000 0.509 520 E N 1.327 121.783 120.200 0.426 0.000 2.558 520 E HA 0.259 4.611 4.350 0.003 0.000 0.255 520 E C -0.430 176.368 176.600 0.331 0.000 0.968 520 E CA -0.184 56.434 56.400 0.364 0.000 0.939 520 E CB 0.471 30.359 29.700 0.315 0.000 0.921 520 E HN 0.683 nan 8.360 nan 0.000 0.477 521 A N 4.899 127.931 122.820 0.354 0.000 2.296 521 A HA 0.130 4.452 4.320 0.003 0.000 0.264 521 A C 0.104 177.881 177.584 0.321 0.000 1.097 521 A CA -0.542 51.662 52.037 0.278 0.000 0.811 521 A CB 0.403 19.512 19.000 0.182 0.000 1.072 521 A HN 0.724 nan 8.150 nan 0.000 0.495 522 E N 0.237 120.559 120.200 0.203 0.000 2.418 522 E HA -0.012 4.340 4.350 0.003 0.000 0.261 522 E C 0.372 177.123 176.600 0.252 0.000 1.070 522 E CA -0.053 56.448 56.400 0.168 0.000 0.931 522 E CB 0.338 30.093 29.700 0.091 0.000 0.954 522 E HN 0.564 nan 8.360 nan 0.000 0.439 523 D N 0.767 121.272 120.400 0.176 0.000 2.133 523 D HA -0.179 4.463 4.640 0.003 0.000 0.195 523 D C 1.820 178.237 176.300 0.194 0.000 0.997 523 D CA 1.919 56.023 54.000 0.173 0.000 0.840 523 D CB -0.311 40.517 40.800 0.045 0.000 0.947 523 D HN 0.476 nan 8.370 nan 0.000 0.452 524 S N 0.068 115.826 115.700 0.096 0.000 2.392 524 S HA -0.244 4.227 4.470 0.003 0.000 0.232 524 S C 2.360 176.946 174.600 -0.024 0.000 1.041 524 S CA 1.370 59.591 58.200 0.034 0.000 1.026 524 S CB -1.039 62.165 63.200 0.007 0.000 0.845 524 S HN 0.356 nan 8.310 nan 0.000 0.465 525 c N 0.879 119.445 118.600 -0.057 0.000 2.413 525 c HA 0.008 4.580 4.570 0.003 0.000 0.276 525 c C 2.295 175.985 174.090 -0.668 0.000 1.248 525 c CA 0.612 56.721 56.329 -0.368 0.000 1.742 525 c CB -1.992 40.271 42.510 -0.412 0.000 2.017 525 c HN 0.624 nan 8.230 nan 0.000 0.481 526 F N 1.229 120.980 119.950 -0.331 0.000 2.494 526 F HA -0.065 4.464 4.527 0.004 0.000 0.298 526 F C 2.232 177.952 175.800 -0.134 0.000 1.106 526 F CA 0.911 58.798 58.000 -0.189 0.000 1.452 526 F CB -0.597 38.429 39.000 0.044 0.000 1.085 526 F HN 0.279 nan 8.300 nan 0.000 0.569 527 E N 0.307 120.506 120.200 -0.001 0.000 2.338 527 E HA -0.124 4.227 4.350 0.003 0.000 0.197 527 E C 2.069 178.646 176.600 -0.038 0.000 1.007 527 E CA 0.489 56.889 56.400 0.001 0.000 0.849 527 E CB -0.311 29.383 29.700 -0.011 0.000 0.774 527 E HN 0.472 nan 8.360 nan 0.000 0.506 528 R N 0.483 120.907 120.500 -0.128 0.000 2.193 528 R HA -0.038 4.304 4.340 0.003 0.000 0.229 528 R C 1.755 178.045 176.300 -0.017 0.000 1.110 528 R CA 0.929 56.982 56.100 -0.078 0.000 0.988 528 R CB -0.302 29.954 30.300 -0.074 0.000 0.871 528 R HN 0.261 nan 8.270 nan 0.000 0.458 529 N N 0.618 119.358 118.700 0.066 0.000 2.520 529 N HA -0.137 4.605 4.740 0.003 0.000 0.185 529 N C 1.293 176.827 175.510 0.039 0.000 1.068 529 N CA 0.409 53.509 53.050 0.083 0.000 0.911 529 N CB 0.109 38.699 38.487 0.171 0.000 0.961 529 N HN 0.326 nan 8.380 nan 0.000 0.446 530 Q N 0.467 120.281 119.800 0.023 0.000 2.435 530 Q HA -0.023 4.319 4.340 0.003 0.000 0.207 530 Q C 1.335 177.334 176.000 -0.003 0.000 0.956 530 Q CA 0.632 56.445 55.803 0.018 0.000 0.917 530 Q CB 0.200 28.947 28.738 0.015 0.000 0.997 530 Q HN 0.360 nan 8.270 nan 0.000 0.497 531 K N -0.133 120.244 120.400 -0.038 0.000 2.057 531 K HA -0.102 4.219 4.320 0.003 0.000 0.207 531 K C 1.272 177.844 176.600 -0.046 0.000 1.049 531 K CA 0.986 57.234 56.287 -0.065 0.000 0.931 531 K CB -0.119 32.292 32.500 -0.148 0.000 0.714 531 K HN 0.354 nan 8.250 nan 0.000 0.440 532 G N 2.324 111.110 108.800 -0.024 0.000 2.160 532 G HA2 -0.278 3.683 3.960 0.003 0.000 0.251 532 G HA3 -0.278 3.683 3.960 0.003 0.000 0.251 532 G C 0.010 174.900 174.900 -0.017 0.000 1.008 532 G CA 0.548 45.661 45.100 0.021 0.000 0.724 532 G HN 0.466 nan 8.290 nan 0.000 0.514 533 N N 0.070 118.709 118.700 -0.100 0.000 2.452 533 N HA 0.359 5.100 4.740 0.003 0.000 0.296 533 N C 1.655 177.129 175.510 -0.061 0.000 1.304 533 N CA 0.111 53.099 53.050 -0.103 0.000 0.956 533 N CB -0.496 37.879 38.487 -0.187 0.000 1.106 533 N HN 0.606 nan 8.380 nan 0.000 0.555 534 Y N -1.150 119.074 120.300 -0.126 0.000 2.256 534 Y HA -0.115 4.437 4.550 0.003 0.000 0.288 534 Y C 1.850 177.769 175.900 0.031 0.000 1.155 534 Y CA 1.405 59.458 58.100 -0.077 0.000 1.203 534 Y CB -0.869 37.487 38.460 -0.174 0.000 0.980 534 Y HN 0.595 nan 8.280 nan 0.000 0.530 535 Y N -0.675 119.291 120.300 -0.557 0.000 2.526 535 Y HA 0.580 5.132 4.550 0.004 0.000 0.265 535 Y C 1.267 177.052 175.900 -0.192 0.000 1.092 535 Y CA -0.708 57.191 58.100 -0.336 0.000 1.277 535 Y CB -0.392 37.651 38.460 -0.694 0.000 1.228 535 Y HN -0.024 nan 8.280 nan 0.000 0.507 536 G N 1.712 110.106 108.800 -0.676 0.000 2.546 536 G HA2 0.455 4.417 3.960 0.003 0.000 0.320 536 G HA3 0.455 4.417 3.960 0.003 0.000 0.320 536 G C -1.393 173.482 174.900 -0.043 0.000 0.984 536 G CA -0.188 44.712 45.100 -0.333 0.000 1.183 536 G HN 0.514 nan 8.290 nan 0.000 0.443 537 Y N -1.456 118.826 120.300 -0.029 0.000 2.713 537 Y HA 0.505 5.056 4.550 0.002 0.000 0.335 537 Y C 0.107 176.025 175.900 0.029 0.000 1.222 537 Y CA -1.396 56.700 58.100 -0.006 0.000 1.061 537 Y CB 0.415 38.871 38.460 -0.007 0.000 1.314 537 Y HN 0.107 nan 8.280 nan 0.000 0.453 538 c N 0.583 119.303 118.600 0.200 0.000 2.525 538 c HA 0.424 4.995 4.570 0.003 0.000 0.291 538 c C 0.544 174.724 174.090 0.150 0.000 1.351 538 c CA 1.006 57.384 56.329 0.082 0.000 1.771 538 c CB -0.526 41.978 42.510 -0.009 0.000 2.177 538 c HN 0.890 nan 8.230 nan 0.000 0.510 539 R N -0.748 119.916 120.500 0.273 0.000 2.756 539 R HA 0.455 4.797 4.340 0.003 0.000 0.273 539 R C -1.931 174.469 176.300 0.168 0.000 1.030 539 R CA -0.770 55.469 56.100 0.231 0.000 0.887 539 R CB 0.808 31.156 30.300 0.081 0.000 1.274 539 R HN -0.034 nan 8.270 nan 0.000 0.461 540 K N 0.414 120.871 120.400 0.094 0.000 2.318 540 K HA 0.378 4.699 4.320 0.003 0.000 0.249 540 K C -1.128 175.482 176.600 0.016 0.000 0.942 540 K CA -0.931 55.361 56.287 0.008 0.000 0.808 540 K CB 1.971 34.465 32.500 -0.011 0.000 1.189 540 K HN 0.411 nan 8.250 nan 0.000 0.428 541 E N 2.629 122.830 120.200 0.002 0.000 2.283 541 E HA 0.160 4.512 4.350 0.003 0.000 0.258 541 E C -0.885 175.718 176.600 0.004 0.000 0.893 541 E CA -0.438 55.969 56.400 0.012 0.000 0.798 541 E CB 1.263 30.976 29.700 0.020 0.000 1.242 541 E HN 0.624 nan 8.360 nan 0.000 0.414 542 N N 2.088 120.792 118.700 0.007 0.000 2.741 542 N HA -0.250 4.492 4.740 0.003 0.000 0.250 542 N C 0.843 176.355 175.510 0.003 0.000 1.115 542 N CA 1.238 54.293 53.050 0.009 0.000 0.724 542 N CB -1.147 37.348 38.487 0.013 0.000 1.090 542 N HN 0.923 nan 8.380 nan 0.000 0.558 543 G N -1.026 107.771 108.800 -0.005 0.000 2.199 543 G HA2 -0.310 3.652 3.960 0.003 0.000 0.254 543 G HA3 -0.310 3.652 3.960 0.003 0.000 0.254 543 G C -0.069 174.807 174.900 -0.039 0.000 0.982 543 G CA 0.276 45.367 45.100 -0.014 0.000 0.632 543 G HN 0.472 nan 8.290 nan 0.000 0.529 544 N N 1.044 119.721 118.700 -0.039 0.000 2.472 544 N HA 0.335 5.076 4.740 0.003 0.000 0.277 544 N C -0.076 175.372 175.510 -0.104 0.000 1.081 544 N CA -0.025 52.991 53.050 -0.057 0.000 0.973 544 N CB 0.917 39.388 38.487 -0.027 0.000 1.105 544 N HN 0.329 nan 8.380 nan 0.000 0.470 545 K N 2.379 122.675 120.400 -0.173 0.000 2.316 545 K HA 0.298 4.620 4.320 0.003 0.000 0.289 545 K C -0.115 176.428 176.600 -0.095 0.000 1.070 545 K CA -0.337 55.774 56.287 -0.295 0.000 0.928 545 K CB 0.827 33.011 32.500 -0.526 0.000 1.039 545 K HN 0.348 nan 8.250 nan 0.000 0.480 546 I N 6.343 126.908 120.570 -0.007 0.000 2.325 546 I HA 0.189 4.361 4.170 0.003 0.000 0.291 546 I C -1.851 174.327 176.117 0.101 0.000 1.019 546 I CA -3.139 58.189 61.300 0.047 0.000 1.302 546 I CB 0.461 38.493 38.000 0.053 0.000 1.401 546 I HN 0.378 nan 8.210 nan 0.000 0.485 547 P HA 0.095 nan 4.420 nan 0.000 0.272 547 P C -0.436 176.905 177.300 0.068 0.000 1.223 547 P CA -0.317 62.832 63.100 0.082 0.000 0.784 547 P CB 0.745 32.472 31.700 0.045 0.000 0.923 548 c N 2.103 120.742 118.600 0.065 0.000 2.637 548 c HA 0.425 4.997 4.570 0.003 0.000 0.418 548 c C 1.453 175.571 174.090 0.047 0.000 1.319 548 c CA -0.080 56.277 56.329 0.047 0.000 1.949 548 c CB -0.416 42.128 42.510 0.057 0.000 2.639 548 c HN 0.620 nan 8.230 nan 0.000 0.594 549 A N 5.179 128.030 122.820 0.050 0.000 2.313 549 A HA 0.410 4.732 4.320 0.003 0.000 0.261 549 A C -1.107 176.503 177.584 0.044 0.000 1.090 549 A CA -0.817 51.250 52.037 0.051 0.000 0.807 549 A CB -0.256 18.784 19.000 0.066 0.000 1.055 549 A HN 0.688 nan 8.150 nan 0.000 0.492 550 P HA -0.245 nan 4.420 nan 0.000 0.216 550 P C 1.203 178.519 177.300 0.026 0.000 1.154 550 P CA 1.874 64.991 63.100 0.028 0.000 0.865 550 P CB 0.082 31.794 31.700 0.020 0.000 0.789 551 E N -0.932 119.285 120.200 0.027 0.000 2.418 551 E HA -0.140 4.212 4.350 0.003 0.000 0.197 551 E C 0.370 176.983 176.600 0.023 0.000 1.026 551 E CA 1.103 57.515 56.400 0.020 0.000 0.862 551 E CB -0.670 29.043 29.700 0.022 0.000 0.799 551 E HN 0.300 nan 8.360 nan 0.000 0.518 552 D N 1.181 121.602 120.400 0.035 0.000 2.431 552 D HA 0.018 4.660 4.640 0.003 0.000 0.213 552 D C 1.884 178.201 176.300 0.028 0.000 1.130 552 D CA 0.426 54.442 54.000 0.026 0.000 0.834 552 D CB 0.893 41.708 40.800 0.025 0.000 0.985 552 D HN 0.174 nan 8.370 nan 0.000 0.504 553 V N -0.700 119.244 119.914 0.050 0.000 2.546 553 V HA -0.181 3.941 4.120 0.003 0.000 0.254 553 V C 1.733 177.941 176.094 0.189 0.000 1.076 553 V CA 1.158 63.533 62.300 0.126 0.000 1.087 553 V CB -0.538 31.373 31.823 0.147 0.000 0.674 553 V HN -0.049 nan 8.190 nan 0.000 0.470 554 K N -0.279 120.109 120.400 -0.020 0.000 2.525 554 K HA 0.157 4.479 4.320 0.003 0.000 0.192 554 K C 1.238 177.841 176.600 0.004 0.000 1.029 554 K CA 0.981 57.138 56.287 -0.216 0.000 1.029 554 K CB -0.354 31.921 32.500 -0.376 0.000 0.814 554 K HN 0.662 nan 8.250 nan 0.000 0.503 555 c N -0.225 118.405 118.600 0.050 0.000 3.125 555 c HA 0.287 4.859 4.570 0.003 0.000 0.284 555 c C 1.503 175.611 174.090 0.030 0.000 1.386 555 c CA -0.784 55.561 56.329 0.028 0.000 1.763 555 c CB -0.313 42.184 42.510 -0.022 0.000 2.377 555 c HN 0.440 nan 8.230 nan 0.000 0.620 556 G N 0.581 109.430 108.800 0.082 0.000 3.227 556 G HA2 0.391 4.353 3.960 0.003 0.000 0.171 556 G HA3 0.391 4.353 3.960 0.003 0.000 0.171 556 G C -0.129 174.742 174.900 -0.048 0.000 1.463 556 G CA -0.293 44.806 45.100 -0.002 0.000 1.016 556 G HN 0.303 nan 8.290 nan 0.000 0.594 557 R N -0.361 120.056 120.500 -0.138 0.000 2.537 557 R HA 0.294 4.636 4.340 0.003 0.000 0.280 557 R C -0.298 175.824 176.300 -0.296 0.000 1.058 557 R CA -0.383 55.561 56.100 -0.261 0.000 1.057 557 R CB 0.207 30.315 30.300 -0.320 0.000 0.973 557 R HN 0.287 nan 8.270 nan 0.000 0.438 558 L N 5.173 126.219 121.223 -0.295 0.000 2.349 558 L HA 0.359 4.701 4.340 0.003 0.000 0.275 558 L C -1.387 175.133 176.870 -0.584 0.000 1.115 558 L CA 0.112 54.834 54.840 -0.197 0.000 0.820 558 L CB 0.482 42.529 42.059 -0.020 0.000 1.135 558 L HN 0.617 nan 8.230 nan 0.000 0.445 559 Y N 3.244 123.302 120.300 -0.402 0.000 2.409 559 Y HA 0.620 5.171 4.550 0.003 0.000 0.343 559 Y C -0.123 175.716 175.900 -0.101 0.000 0.973 559 Y CA -0.549 57.328 58.100 -0.371 0.000 1.064 559 Y CB 1.860 39.889 38.460 -0.719 0.000 1.207 559 Y HN 0.576 nan 8.280 nan 0.000 0.452 560 c N 2.124 120.795 118.600 0.118 0.000 2.712 560 c HA 0.521 5.093 4.570 0.003 0.000 0.308 560 c C -0.811 173.326 174.090 0.077 0.000 1.201 560 c CA -1.731 54.695 56.329 0.161 0.000 1.554 560 c CB 1.505 44.153 42.510 0.230 0.000 2.117 560 c HN 0.825 nan 8.230 nan 0.000 0.480 561 K N 0.795 121.275 120.400 0.134 0.000 2.276 561 K HA 0.388 4.709 4.320 0.003 0.000 0.285 561 K C -0.808 175.839 176.600 0.079 0.000 1.062 561 K CA -0.041 56.304 56.287 0.097 0.000 0.918 561 K CB 0.904 33.488 32.500 0.141 0.000 1.055 561 K HN 0.591 nan 8.250 nan 0.000 0.477 562 D N 3.333 123.727 120.400 -0.009 0.000 2.411 562 D HA 0.095 4.736 4.640 0.003 0.000 0.225 562 D C -0.576 175.738 176.300 0.024 0.000 1.156 562 D CA -0.351 53.626 54.000 -0.038 0.000 0.874 562 D CB 0.451 41.168 40.800 -0.138 0.000 1.034 562 D HN 0.473 nan 8.370 nan 0.000 0.502 563 N N 1.565 120.319 118.700 0.089 0.000 2.279 563 N HA 0.001 4.743 4.740 0.003 0.000 0.226 563 N C 0.130 175.691 175.510 0.085 0.000 1.126 563 N CA -0.173 52.944 53.050 0.111 0.000 0.846 563 N CB 0.485 39.097 38.487 0.209 0.000 1.050 563 N HN 0.349 nan 8.380 nan 0.000 0.502 564 S N 0.246 115.970 115.700 0.040 0.000 2.614 564 S HA 0.445 4.916 4.470 0.003 0.000 0.265 564 S C -2.616 171.995 174.600 0.020 0.000 1.303 564 S CA -1.132 57.085 58.200 0.028 0.000 1.000 564 S CB 0.861 64.062 63.200 0.003 0.000 0.935 564 S HN -0.101 nan 8.310 nan 0.000 0.551 565 P HA 0.140 nan 4.420 nan 0.000 0.257 565 P C 0.981 178.283 177.300 0.004 0.000 1.162 565 P CA 1.801 64.909 63.100 0.014 0.000 0.762 565 P CB -0.383 31.325 31.700 0.013 0.000 0.753 566 G N 1.665 110.468 108.800 0.004 0.000 2.155 566 G HA2 -0.234 3.727 3.960 0.003 0.000 0.257 566 G HA3 -0.234 3.727 3.960 0.003 0.000 0.257 566 G C 0.013 174.908 174.900 -0.009 0.000 0.983 566 G CA -0.244 44.855 45.100 -0.002 0.000 0.676 566 G HN 0.517 nan 8.290 nan 0.000 0.528 567 Q N 0.246 120.040 119.800 -0.010 0.000 2.241 567 Q HA 0.433 4.775 4.340 0.003 0.000 0.254 567 Q C -0.039 175.949 176.000 -0.020 0.000 0.917 567 Q CA -0.476 55.312 55.803 -0.024 0.000 0.919 567 Q CB 1.347 30.062 28.738 -0.038 0.000 1.237 567 Q HN 0.544 nan 8.270 nan 0.000 0.434 568 N N 2.787 121.469 118.700 -0.029 0.000 2.716 568 N HA 0.177 4.919 4.740 0.003 0.000 0.253 568 N C -1.308 174.179 175.510 -0.038 0.000 1.170 568 N CA -0.033 53.003 53.050 -0.024 0.000 0.807 568 N CB 0.370 38.846 38.487 -0.018 0.000 1.183 568 N HN 0.325 nan 8.380 nan 0.000 0.524 569 N N 3.604 122.277 118.700 -0.045 0.000 2.969 569 N HA 0.154 4.895 4.740 0.003 0.000 0.230 569 N C -2.309 173.169 175.510 -0.052 0.000 1.397 569 N CA -1.106 51.906 53.050 -0.064 0.000 0.762 569 N CB 1.541 39.962 38.487 -0.110 0.000 1.495 569 N HN 0.369 nan 8.380 nan 0.000 0.583 570 P HA 0.119 nan 4.420 nan 0.000 0.233 570 P C -0.130 177.168 177.300 -0.004 0.000 1.167 570 P CA 0.439 63.537 63.100 -0.004 0.000 0.770 570 P CB 0.249 31.950 31.700 0.001 0.000 0.837 571 c N 0.872 119.457 118.600 -0.026 0.000 3.401 571 c HA 0.336 4.908 4.570 0.003 0.000 0.204 571 c C 0.501 174.611 174.090 0.033 0.000 1.522 571 c CA -1.036 55.294 56.329 0.002 0.000 1.409 571 c CB -0.835 41.630 42.510 -0.076 0.000 1.967 571 c HN 0.137 nan 8.230 nan 0.000 0.496 572 K N 2.421 122.783 120.400 -0.063 0.000 2.249 572 K HA 0.649 4.970 4.320 0.003 0.000 0.280 572 K C -0.195 176.307 176.600 -0.162 0.000 1.033 572 K CA 0.100 56.259 56.287 -0.214 0.000 0.946 572 K CB 0.618 32.828 32.500 -0.485 0.000 1.005 572 K HN 0.574 nan 8.250 nan 0.000 0.469 573 M N 2.341 121.856 119.600 -0.141 0.000 2.618 573 M HA 0.463 4.944 4.480 0.003 0.000 0.281 573 M C -1.513 174.905 176.300 0.196 0.000 1.267 573 M CA -0.819 54.451 55.300 -0.051 0.000 0.845 573 M CB 1.206 33.535 32.600 -0.451 0.000 1.732 573 M HN 0.399 nan 8.290 nan 0.000 0.461 574 F N 2.088 122.132 119.950 0.157 0.000 2.427 574 F HA 0.742 5.270 4.527 0.003 0.000 0.346 574 F C -1.885 173.961 175.800 0.078 0.000 1.120 574 F CA -0.279 57.802 58.000 0.134 0.000 1.033 574 F CB 1.011 39.995 39.000 -0.027 0.000 1.126 574 F HN 0.671 nan 8.300 nan 0.000 0.462 575 Y N 4.931 124.915 120.300 -0.528 0.000 2.396 575 Y HA 0.526 5.077 4.550 0.002 0.000 0.332 575 Y C -1.417 174.281 175.900 -0.336 0.000 1.034 575 Y CA -0.543 57.423 58.100 -0.222 0.000 1.057 575 Y CB 1.665 40.108 38.460 -0.028 0.000 1.220 575 Y HN 0.554 nan 8.280 nan 0.000 0.440 576 S N 4.330 119.486 115.700 -0.906 0.000 2.614 576 S HA 0.224 4.696 4.470 0.003 0.000 0.275 576 S C -0.257 173.992 174.600 -0.585 0.000 1.161 576 S CA -0.674 57.196 58.200 -0.551 0.000 0.969 576 S CB 0.523 63.614 63.200 -0.182 0.000 1.059 576 S HN 0.860 nan 8.310 nan 0.000 0.482 577 N N 3.518 122.018 118.700 -0.334 0.000 2.521 577 N HA -0.053 4.689 4.740 0.003 0.000 0.188 577 N C 0.931 176.416 175.510 -0.042 0.000 1.146 577 N CA 0.461 53.437 53.050 -0.124 0.000 0.893 577 N CB -0.150 38.385 38.487 0.080 0.000 0.975 577 N HN 0.837 nan 8.380 nan 0.000 0.451 578 E N -0.067 120.107 120.200 -0.043 0.000 2.208 578 E HA -0.138 4.214 4.350 0.003 0.000 0.193 578 E C -0.692 175.924 176.600 0.028 0.000 0.988 578 E CA 0.686 57.092 56.400 0.011 0.000 0.828 578 E CB 0.177 29.897 29.700 0.034 0.000 0.763 578 E HN 0.288 nan 8.360 nan 0.000 0.478 579 D N -0.565 119.846 120.400 0.019 0.000 2.491 579 D HA 0.019 4.661 4.640 0.003 0.000 0.232 579 D C -0.239 176.099 176.300 0.063 0.000 1.334 579 D CA -0.132 53.908 54.000 0.066 0.000 0.909 579 D CB 0.380 41.235 40.800 0.093 0.000 1.513 579 D HN -0.002 nan 8.370 nan 0.000 0.514 580 E N 0.594 120.837 120.200 0.072 0.000 2.331 580 E HA -0.219 4.133 4.350 0.003 0.000 0.199 580 E C 1.259 178.003 176.600 0.239 0.000 1.008 580 E CA 0.571 57.045 56.400 0.125 0.000 0.843 580 E CB 0.084 29.959 29.700 0.291 0.000 0.761 580 E HN 0.588 nan 8.360 nan 0.000 0.507 581 H N 1.464 120.607 119.070 0.122 0.000 2.470 581 H HA 0.041 4.598 4.556 0.003 0.000 0.289 581 H C 0.849 176.203 175.328 0.043 0.000 1.033 581 H CA 0.483 56.590 56.048 0.098 0.000 1.331 581 H CB 0.309 30.115 29.762 0.073 0.000 1.414 581 H HN -0.089 nan 8.280 nan 0.000 0.545 582 K N 0.126 120.523 120.400 -0.005 0.000 2.447 582 K HA 0.032 4.354 4.320 0.003 0.000 0.281 582 K C 0.629 177.179 176.600 -0.083 0.000 1.031 582 K CA 0.935 57.141 56.287 -0.135 0.000 1.019 582 K CB 0.181 32.606 32.500 -0.125 0.000 0.918 582 K HN 0.526 nan 8.250 nan 0.000 0.476 583 G N 3.342 112.007 108.800 -0.226 0.000 2.194 583 G HA2 -0.188 3.773 3.960 0.003 0.000 0.236 583 G HA3 -0.188 3.773 3.960 0.003 0.000 0.236 583 G C -0.012 174.793 174.900 -0.158 0.000 0.987 583 G CA -0.192 44.836 45.100 -0.120 0.000 0.635 583 G HN 0.467 nan 8.290 nan 0.000 0.520 584 M N 1.334 120.785 119.600 -0.249 0.000 2.249 584 M HA 0.443 4.924 4.480 0.003 0.000 0.351 584 M C 1.087 177.270 176.300 -0.195 0.000 1.180 584 M CA -0.632 54.526 55.300 -0.236 0.000 1.127 584 M CB 1.239 33.675 32.600 -0.273 0.000 1.546 584 M HN -0.050 nan 8.290 nan 0.000 0.461 585 V N 4.403 124.265 119.914 -0.086 0.000 2.694 585 V HA -0.063 4.059 4.120 0.003 0.000 0.306 585 V C 0.786 176.844 176.094 -0.061 0.000 1.054 585 V CA -0.017 62.263 62.300 -0.032 0.000 1.161 585 V CB -0.233 31.618 31.823 0.046 0.000 0.916 585 V HN 0.636 nan 8.190 nan 0.000 0.490 586 L N 7.000 128.187 121.223 -0.060 0.000 2.467 586 L HA 0.253 4.594 4.340 0.003 0.000 0.270 586 L C -2.076 174.733 176.870 -0.103 0.000 1.205 586 L CA -1.517 53.289 54.840 -0.058 0.000 0.828 586 L CB 0.248 42.283 42.059 -0.040 0.000 1.101 586 L HN 0.449 nan 8.230 nan 0.000 0.479 587 P HA 0.088 nan 4.420 nan 0.000 0.268 587 P C 0.635 177.493 177.300 -0.737 0.000 1.204 587 P CA 0.555 63.437 63.100 -0.364 0.000 0.768 587 P CB 0.884 32.390 31.700 -0.323 0.000 0.842 588 G N 1.456 109.912 108.800 -0.573 0.000 2.195 588 G HA2 -0.221 3.741 3.960 0.003 0.000 0.246 588 G HA3 -0.221 3.741 3.960 0.003 0.000 0.246 588 G C 0.298 175.180 174.900 -0.030 0.000 0.984 588 G CA 0.016 44.900 45.100 -0.360 0.000 0.633 588 G HN 0.588 nan 8.290 nan 0.000 0.525 589 T N 1.660 116.182 114.554 -0.053 0.000 2.888 589 T HA 0.358 4.710 4.350 0.003 0.000 0.301 589 T C 0.599 175.346 174.700 0.079 0.000 1.001 589 T CA 0.509 62.626 62.100 0.028 0.000 1.147 589 T CB 1.355 70.229 68.868 0.010 0.000 0.931 589 T HN 0.512 nan 8.240 nan 0.000 0.541 590 K N 2.145 122.624 120.400 0.132 0.000 2.436 590 K HA 0.057 4.379 4.320 0.003 0.000 0.282 590 K C 0.951 177.598 176.600 0.078 0.000 1.044 590 K CA -0.398 55.996 56.287 0.177 0.000 1.028 590 K CB -0.076 32.517 32.500 0.155 0.000 0.919 590 K HN 0.879 nan 8.250 nan 0.000 0.474 591 c N 2.266 120.897 118.600 0.050 0.000 3.228 591 c HA 0.690 5.262 4.570 0.003 0.000 0.290 591 c C 0.491 174.556 174.090 -0.041 0.000 1.301 591 c CA -0.126 56.187 56.329 -0.026 0.000 1.703 591 c CB -1.052 41.431 42.510 -0.044 0.000 2.141 591 c HN 0.743 nan 8.230 nan 0.000 0.656 592 A N 0.083 122.909 122.820 0.010 0.000 2.522 592 A HA 0.523 4.845 4.320 0.003 0.000 0.291 592 A C -1.952 175.661 177.584 0.049 0.000 1.039 592 A CA -0.478 51.560 52.037 0.001 0.000 0.643 592 A CB -0.308 18.680 19.000 -0.019 0.000 1.310 592 A HN 0.128 nan 8.150 nan 0.000 0.436 593 D N 0.986 121.403 120.400 0.028 0.000 2.520 593 D HA 0.395 5.037 4.640 0.003 0.000 0.243 593 D C 1.359 177.707 176.300 0.081 0.000 1.160 593 D CA 2.279 56.310 54.000 0.052 0.000 0.877 593 D CB 0.341 41.148 40.800 0.012 0.000 1.150 593 D HN 1.811 nan 8.370 nan 0.000 0.494 594 G N 2.247 111.153 108.800 0.177 0.000 2.179 594 G HA2 -0.319 3.642 3.960 0.003 0.000 0.257 594 G HA3 -0.319 3.642 3.960 0.003 0.000 0.257 594 G C 0.125 174.990 174.900 -0.058 0.000 1.010 594 G CA 0.377 45.514 45.100 0.062 0.000 0.736 594 G HN 0.524 nan 8.290 nan 0.000 0.513 595 K N -0.899 119.508 120.400 0.012 0.000 2.502 595 K HA 0.711 5.032 4.320 0.003 0.000 0.257 595 K C -0.168 176.443 176.600 0.017 0.000 0.938 595 K CA -0.559 55.706 56.287 -0.037 0.000 0.819 595 K CB 3.232 35.721 32.500 -0.018 0.000 1.333 595 K HN 0.659 nan 8.250 nan 0.000 0.434 596 V N -2.312 117.581 119.914 -0.034 0.000 3.102 596 V HA 0.574 4.696 4.120 0.003 0.000 0.312 596 V C -0.470 175.605 176.094 -0.031 0.000 1.135 596 V CA -0.993 61.315 62.300 0.013 0.000 1.022 596 V CB 1.698 33.549 31.823 0.047 0.000 1.056 596 V HN 0.896 nan 8.190 nan 0.000 0.436 597 c N 2.143 120.725 118.600 -0.030 0.000 2.435 597 c HA 0.753 5.324 4.570 0.003 0.000 0.375 597 c C 0.659 174.702 174.090 -0.078 0.000 1.281 597 c CA 0.264 56.565 56.329 -0.046 0.000 1.963 597 c CB 0.050 42.532 42.510 -0.046 0.000 2.490 597 c HN 1.044 nan 8.230 nan 0.000 0.557 598 S N 3.389 119.066 115.700 -0.038 0.000 2.776 598 S HA 0.355 4.827 4.470 0.003 0.000 0.284 598 S C 0.019 174.659 174.600 0.067 0.000 1.160 598 S CA -0.422 57.763 58.200 -0.025 0.000 1.051 598 S CB 0.023 63.179 63.200 -0.073 0.000 1.037 598 S HN 1.011 nan 8.310 nan 0.000 0.485 599 N N 3.404 122.133 118.700 0.048 0.000 2.735 599 N HA -0.217 4.525 4.740 0.003 0.000 0.248 599 N C 0.721 176.216 175.510 -0.025 0.000 1.083 599 N CA 0.886 53.980 53.050 0.073 0.000 0.703 599 N CB -1.166 37.412 38.487 0.151 0.000 1.005 599 N HN 1.577 nan 8.380 nan 0.000 0.550 600 G N -0.636 108.108 108.800 -0.093 0.000 2.143 600 G HA2 -0.261 3.700 3.960 0.003 0.000 0.249 600 G HA3 -0.261 3.700 3.960 0.003 0.000 0.249 600 G C -0.429 174.205 174.900 -0.443 0.000 0.981 600 G CA 0.586 45.547 45.100 -0.233 0.000 0.665 600 G HN 0.724 nan 8.290 nan 0.000 0.528 601 H N -1.048 118.021 119.070 -0.003 0.000 2.538 601 H HA 0.493 5.050 4.556 0.003 0.000 0.353 601 H C -0.130 175.178 175.328 -0.033 0.000 1.109 601 H CA -0.288 55.752 56.048 -0.014 0.000 1.192 601 H CB 1.693 31.442 29.762 -0.022 0.000 1.555 601 H HN 0.254 nan 8.280 nan 0.000 0.518 602 c N 5.430 124.072 118.600 0.070 0.000 2.322 602 c HA 0.443 5.015 4.570 0.003 0.000 0.343 602 c C 0.511 174.607 174.090 0.010 0.000 1.190 602 c CA -0.369 55.969 56.329 0.015 0.000 1.704 602 c CB -2.046 40.459 42.510 -0.008 0.000 2.293 602 c HN 0.557 nan 8.230 nan 0.000 0.523 603 V N 3.734 123.635 119.914 -0.022 0.000 3.046 603 V HA 0.621 4.743 4.120 0.003 0.000 0.316 603 V C -0.381 175.660 176.094 -0.089 0.000 1.104 603 V CA -0.709 61.559 62.300 -0.054 0.000 1.006 603 V CB 1.456 33.233 31.823 -0.075 0.000 1.058 603 V HN 0.612 nan 8.190 nan 0.000 0.440 604 D N 1.488 121.835 120.400 -0.090 0.000 2.520 604 D HA 0.048 4.689 4.640 0.003 0.000 0.243 604 D C 0.979 177.185 176.300 -0.157 0.000 1.160 604 D CA 0.615 54.552 54.000 -0.105 0.000 0.877 604 D CB 1.650 42.401 40.800 -0.082 0.000 1.150 604 D HN 0.563 nan 8.370 nan 0.000 0.494 605 V N 3.686 123.471 119.914 -0.215 0.000 2.490 605 V HA -0.281 3.841 4.120 0.003 0.000 0.250 605 V C 2.057 178.047 176.094 -0.174 0.000 1.061 605 V CA 2.422 64.551 62.300 -0.285 0.000 1.064 605 V CB -0.315 31.116 31.823 -0.653 0.000 0.670 605 V HN 0.703 nan 8.190 nan 0.000 0.461 606 A N 0.054 122.791 122.820 -0.139 0.000 1.986 606 A HA -0.199 4.122 4.320 0.003 0.000 0.220 606 A C 2.128 179.684 177.584 -0.047 0.000 1.171 606 A CA 2.600 54.596 52.037 -0.069 0.000 0.640 606 A CB -0.748 18.219 19.000 -0.056 0.000 0.811 606 A HN 0.814 nan 8.150 nan 0.000 0.451 607 T N -4.916 109.589 114.554 -0.082 0.000 3.200 607 T HA 0.612 4.964 4.350 0.003 0.000 0.284 607 T C 1.155 175.771 174.700 -0.140 0.000 1.009 607 T CA 0.615 62.669 62.100 -0.076 0.000 0.907 607 T CB 0.503 69.332 68.868 -0.065 0.000 1.120 607 T HN 0.446 nan 8.240 nan 0.000 0.534 608 A N 0.428 123.095 122.820 -0.255 0.000 2.067 608 A HA 0.427 4.749 4.320 0.003 0.000 0.217 608 A C 0.269 177.469 177.584 -0.641 0.000 1.156 608 A CA 0.387 52.118 52.037 -0.509 0.000 0.683 608 A CB -0.288 18.248 19.000 -0.774 0.000 0.808 608 A HN 0.652 nan 8.150 nan 0.000 0.455 609 Y N 0.000 120.307 120.300 0.012 0.000 2.660 609 Y HA 0.000 4.551 4.550 0.003 0.000 0.201 609 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 609 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 609 Y HN 0.000 nan 8.280 nan 0.000 0.758