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_A 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 0.000 177.337 177.300 0.061 0.000 1.155 196 P CA 0.000 63.114 63.100 0.024 0.000 0.800 196 P CB 0.000 31.754 31.700 0.089 0.000 0.726 197 F N 2.129 122.154 119.950 0.125 0.000 2.379 197 F HA 0.537 5.026 4.527 -0.063 0.000 0.332 197 F C 1.211 176.991 175.800 -0.034 0.000 1.096 197 F CA -0.290 57.698 58.000 -0.021 0.000 1.105 197 F CB 1.027 39.799 39.000 -0.381 0.000 1.189 197 F HN -0.252 nan 8.300 nan 0.000 0.515 198 R N 2.328 122.903 120.500 0.124 0.000 2.643 198 R HA 0.515 4.818 4.340 -0.062 0.000 0.272 198 R C -1.519 174.731 176.300 -0.083 0.000 0.995 198 R CA -0.918 55.265 56.100 0.139 0.000 1.032 198 R CB 1.246 31.602 30.300 0.092 0.000 1.126 198 R HN 0.497 nan 8.270 nan 0.000 0.505 199 F N -0.089 119.960 119.950 0.165 0.000 2.529 199 F HA 0.368 4.857 4.527 -0.062 0.000 0.320 199 F C 0.007 175.858 175.800 0.084 0.000 1.118 199 F CA -1.021 57.074 58.000 0.158 0.000 0.915 199 F CB 1.998 41.094 39.000 0.160 0.000 1.161 199 F HN -0.060 nan 8.300 nan 0.000 0.445 200 V N 2.821 122.855 119.914 0.200 0.000 2.328 200 V HA 0.230 4.312 4.120 -0.062 0.000 0.278 200 V C -0.283 175.896 176.094 0.143 0.000 1.021 200 V CA -0.854 61.514 62.300 0.114 0.000 0.838 200 V CB 1.131 32.955 31.823 0.001 0.000 0.999 200 V HN 0.694 nan 8.190 nan 0.000 0.447 201 E N 4.319 124.606 120.200 0.145 0.000 1.996 201 E HA 0.287 4.600 4.350 -0.062 0.000 0.280 201 E C -0.632 176.065 176.600 0.161 0.000 1.092 201 E CA -0.452 56.034 56.400 0.143 0.000 0.862 201 E CB 1.370 31.148 29.700 0.129 0.000 1.066 201 E HN 0.449 nan 8.360 nan 0.000 0.396 202 L N 4.062 125.371 121.223 0.143 0.000 2.307 202 L HA 0.336 4.638 4.340 -0.062 0.000 0.282 202 L C -0.972 175.974 176.870 0.127 0.000 1.051 202 L CA -0.575 54.356 54.840 0.152 0.000 0.804 202 L CB 1.452 43.583 42.059 0.119 0.000 1.197 202 L HN 0.184 nan 8.230 nan 0.000 0.431 203 V N 6.196 126.188 119.914 0.129 0.000 2.495 203 V HA 0.463 4.546 4.120 -0.062 0.000 0.298 203 V C -0.146 175.999 176.094 0.086 0.000 1.031 203 V CA -0.597 61.717 62.300 0.023 0.000 0.871 203 V CB 1.683 33.360 31.823 -0.243 0.000 0.988 203 V HN 0.616 nan 8.190 nan 0.000 0.432 204 L N 4.932 126.186 121.223 0.051 0.000 2.325 204 L HA 0.724 5.027 4.340 -0.062 0.000 0.278 204 L C -0.755 176.094 176.870 -0.036 0.000 1.023 204 L CA -0.837 54.018 54.840 0.025 0.000 0.811 204 L CB 2.121 44.176 42.059 -0.007 0.000 1.249 204 L HN 0.334 nan 8.230 nan 0.000 0.431 205 V N 3.244 123.087 119.914 -0.119 0.000 2.540 205 V HA 0.459 4.542 4.120 -0.062 0.000 0.302 205 V C -0.290 175.515 176.094 -0.482 0.000 1.035 205 V CA -0.652 61.433 62.300 -0.358 0.000 0.873 205 V CB 2.430 33.994 31.823 -0.430 0.000 0.992 205 V HN 0.402 nan 8.190 nan 0.000 0.428 206 V N 4.447 124.055 119.914 -0.510 0.000 2.448 206 V HA 0.394 4.477 4.120 -0.062 0.000 0.295 206 V C -0.260 175.608 176.094 -0.377 0.000 1.025 206 V CA -0.726 61.358 62.300 -0.360 0.000 0.859 206 V CB 1.873 33.569 31.823 -0.212 0.000 0.988 206 V HN 1.049 nan 8.190 nan 0.000 0.431 207 D N 4.274 124.525 120.400 -0.248 0.000 2.377 207 D HA 0.091 4.694 4.640 -0.062 0.000 0.245 207 D C 0.991 177.329 176.300 0.063 0.000 1.196 207 D CA -0.579 53.409 54.000 -0.020 0.000 0.962 207 D CB 1.111 41.927 40.800 0.027 0.000 1.127 207 D HN 0.263 nan 8.370 nan 0.000 0.471 208 K N 0.812 121.302 120.400 0.150 0.000 2.063 208 K HA -0.089 4.194 4.320 -0.062 0.000 0.208 208 K C 1.935 178.560 176.600 0.043 0.000 1.048 208 K CA 1.999 58.344 56.287 0.096 0.000 0.928 208 K CB -0.980 31.573 32.500 0.089 0.000 0.713 208 K HN 0.503 nan 8.250 nan 0.000 0.442 209 A N 0.457 123.297 122.820 0.033 0.000 1.940 209 A HA -0.190 4.093 4.320 -0.062 0.000 0.219 209 A C 2.295 179.877 177.584 -0.004 0.000 1.176 209 A CA 1.966 54.010 52.037 0.011 0.000 0.631 209 A CB -0.532 18.473 19.000 0.008 0.000 0.814 209 A HN 0.499 nan 8.150 nan 0.000 0.446 210 M N -0.757 118.835 119.600 -0.014 0.000 2.254 210 M HA -0.070 4.373 4.480 -0.062 0.000 0.265 210 M C 1.899 178.183 176.300 -0.027 0.000 1.066 210 M CA 1.126 56.408 55.300 -0.031 0.000 1.123 210 M CB -0.071 32.496 32.600 -0.055 0.000 1.388 210 M HN 0.253 nan 8.290 nan 0.000 0.425 211 V N 0.045 119.950 119.914 -0.015 0.000 2.295 211 V HA -0.262 3.821 4.120 -0.062 0.000 0.246 211 V C 2.188 178.278 176.094 -0.006 0.000 1.049 211 V CA 2.307 64.601 62.300 -0.009 0.000 1.024 211 V CB -1.087 30.744 31.823 0.012 0.000 0.648 211 V HN 0.510 nan 8.190 nan 0.000 0.447 212 T N -0.580 113.974 114.554 -0.001 0.000 2.788 212 T HA -0.227 4.086 4.350 -0.062 0.000 0.268 212 T C 1.932 176.627 174.700 -0.009 0.000 1.044 212 T CA 1.662 63.761 62.100 -0.002 0.000 1.139 212 T CB -0.204 68.665 68.868 0.001 0.000 0.867 212 T HN 0.449 nan 8.240 nan 0.000 0.454 213 K N 1.215 121.607 120.400 -0.013 0.000 2.147 213 K HA -0.032 4.251 4.320 -0.062 0.000 0.205 213 K C 1.369 177.956 176.600 -0.022 0.000 1.049 213 K CA 0.995 57.271 56.287 -0.019 0.000 0.936 213 K CB 0.027 32.513 32.500 -0.023 0.000 0.722 213 K HN 0.194 nan 8.250 nan 0.000 0.446 214 N N 1.922 120.608 118.700 -0.023 0.000 2.279 214 N HA -0.025 4.678 4.740 -0.062 0.000 0.226 214 N C -0.941 174.558 175.510 -0.019 0.000 1.126 214 N CA 0.452 53.487 53.050 -0.025 0.000 0.846 214 N CB 0.040 38.507 38.487 -0.033 0.000 1.050 214 N HN 0.339 nan 8.380 nan 0.000 0.502 215 N N -0.019 118.673 118.700 -0.015 0.000 2.699 215 N HA -0.264 4.439 4.740 -0.062 0.000 0.256 215 N C 0.806 176.311 175.510 -0.008 0.000 0.993 215 N CA 0.914 53.958 53.050 -0.010 0.000 0.759 215 N CB -1.892 36.589 38.487 -0.010 0.000 0.906 215 N HN 0.260 nan 8.380 nan 0.000 0.541 216 G N -1.365 107.431 108.800 -0.007 0.000 2.196 216 G HA2 -0.378 3.545 3.960 -0.062 0.000 0.268 216 G HA3 -0.378 3.545 3.960 -0.062 0.000 0.268 216 G C -0.189 174.707 174.900 -0.006 0.000 0.975 216 G CA 0.339 45.437 45.100 -0.003 0.000 0.648 216 G HN 0.852 nan 8.290 nan 0.000 0.538 217 D N 0.662 121.055 120.400 -0.013 0.000 2.455 217 D HA 0.328 4.931 4.640 -0.062 0.000 0.234 217 D C 1.775 178.060 176.300 -0.024 0.000 1.224 217 D CA -0.423 53.568 54.000 -0.015 0.000 0.999 217 D CB 0.213 41.002 40.800 -0.017 0.000 1.072 217 D HN 0.066 nan 8.370 nan 0.000 0.514 218 L N 3.078 124.289 121.223 -0.019 0.000 2.083 218 L HA -0.119 4.184 4.340 -0.062 0.000 0.209 218 L C 1.966 178.809 176.870 -0.045 0.000 1.083 218 L CA 1.336 56.158 54.840 -0.030 0.000 0.752 218 L CB -0.544 41.508 42.059 -0.012 0.000 0.899 218 L HN 0.375 nan 8.230 nan 0.000 0.433 219 D N -0.503 119.881 120.400 -0.026 0.000 2.123 219 D HA -0.253 4.350 4.640 -0.062 0.000 0.196 219 D C 2.283 178.552 176.300 -0.051 0.000 0.992 219 D CA 1.306 55.293 54.000 -0.022 0.000 0.833 219 D CB 0.041 40.843 40.800 0.003 0.000 0.954 219 D HN 0.185 nan 8.370 nan 0.000 0.455 220 K N -0.024 120.349 120.400 -0.046 0.000 2.026 220 K HA -0.135 4.148 4.320 -0.062 0.000 0.208 220 K C 2.269 178.816 176.600 -0.089 0.000 1.048 220 K CA 1.236 57.492 56.287 -0.053 0.000 0.929 220 K CB -0.214 32.263 32.500 -0.039 0.000 0.713 220 K HN 0.249 nan 8.250 nan 0.000 0.439 221 I N 1.126 121.637 120.570 -0.097 0.000 2.179 221 I HA -0.288 3.845 4.170 -0.062 0.000 0.242 221 I C 2.312 178.302 176.117 -0.212 0.000 1.088 221 I CA 1.369 62.594 61.300 -0.125 0.000 1.357 221 I CB -0.172 37.766 38.000 -0.104 0.000 1.051 221 I HN 0.179 nan 8.210 nan 0.000 0.409 222 K N 0.217 120.461 120.400 -0.261 0.000 2.032 222 K HA -0.163 4.120 4.320 -0.062 0.000 0.209 222 K C 2.102 178.208 176.600 -0.824 0.000 1.048 222 K CA 2.038 58.006 56.287 -0.531 0.000 0.927 222 K CB -0.384 31.880 32.500 -0.393 0.000 0.712 222 K HN 0.299 nan 8.250 nan 0.000 0.441 223 T N 0.932 115.241 114.554 -0.408 0.000 2.720 223 T HA -0.138 4.175 4.350 -0.062 0.000 0.268 223 T C 1.814 176.419 174.700 -0.157 0.000 1.037 223 T CA 1.183 63.164 62.100 -0.198 0.000 1.144 223 T CB -0.143 68.709 68.868 -0.027 0.000 0.864 223 T HN 0.239 nan 8.240 nan 0.000 0.444 224 R N 0.407 120.818 120.500 -0.148 0.000 2.083 224 R HA -0.062 4.241 4.340 -0.062 0.000 0.237 224 R C 2.586 178.828 176.300 -0.096 0.000 1.137 224 R CA 1.372 57.417 56.100 -0.092 0.000 0.951 224 R CB -0.389 29.860 30.300 -0.084 0.000 0.851 224 R HN 0.338 nan 8.270 nan 0.000 0.434 225 M N -0.209 119.282 119.600 -0.183 0.000 2.080 225 M HA -0.204 4.239 4.480 -0.062 0.000 0.260 225 M C 2.169 178.460 176.300 -0.016 0.000 1.068 225 M CA 1.708 56.927 55.300 -0.135 0.000 1.109 225 M CB -1.227 31.248 32.600 -0.209 0.000 1.342 225 M HN 0.239 nan 8.290 nan 0.000 0.405 226 Y N 0.361 120.663 120.300 0.004 0.000 2.165 226 Y HA -0.216 4.296 4.550 -0.063 0.000 0.286 226 Y C 2.631 178.537 175.900 0.010 0.000 1.155 226 Y CA 0.369 58.473 58.100 0.008 0.000 1.164 226 Y CB -0.362 38.100 38.460 0.004 0.000 0.978 226 Y HN 0.272 nan 8.280 nan 0.000 0.513 227 E N 0.601 120.890 120.200 0.148 0.000 2.051 227 E HA -0.180 4.133 4.350 -0.062 0.000 0.192 227 E C 2.201 178.839 176.600 0.062 0.000 0.991 227 E CA 1.121 57.572 56.400 0.085 0.000 0.799 227 E CB -0.402 29.326 29.700 0.047 0.000 0.748 227 E HN 0.552 nan 8.360 nan 0.000 0.449 228 I N 0.624 121.221 120.570 0.046 0.000 2.179 228 I HA -0.247 3.886 4.170 -0.062 0.000 0.242 228 I C 2.452 178.610 176.117 0.069 0.000 1.088 228 I CA 0.790 62.116 61.300 0.042 0.000 1.357 228 I CB -0.270 37.744 38.000 0.024 0.000 1.051 228 I HN -0.067 nan 8.210 nan 0.000 0.409 229 V N 1.178 121.144 119.914 0.088 0.000 2.407 229 V HA -0.305 3.778 4.120 -0.062 0.000 0.248 229 V C 2.297 178.455 176.094 0.106 0.000 1.055 229 V CA 2.158 64.522 62.300 0.106 0.000 1.049 229 V CB -1.002 30.893 31.823 0.119 0.000 0.662 229 V HN 0.566 nan 8.190 nan 0.000 0.455 230 N N 0.236 118.993 118.700 0.095 0.000 2.104 230 N HA -0.204 4.499 4.740 -0.062 0.000 0.190 230 N C 1.739 177.293 175.510 0.073 0.000 1.024 230 N CA 2.212 55.307 53.050 0.076 0.000 0.853 230 N CB -0.043 38.482 38.487 0.062 0.000 1.008 230 N HN 0.497 nan 8.380 nan 0.000 0.424 231 T N 0.660 115.252 114.554 0.063 0.000 2.821 231 T HA -0.036 4.277 4.350 -0.062 0.000 0.267 231 T C 2.061 176.809 174.700 0.080 0.000 1.046 231 T CA 0.840 62.967 62.100 0.045 0.000 1.139 231 T CB -0.192 68.686 68.868 0.017 0.000 0.871 231 T HN 0.053 nan 8.240 nan 0.000 0.454 232 V N 2.384 122.372 119.914 0.123 0.000 2.407 232 V HA -0.186 3.897 4.120 -0.062 0.000 0.248 232 V C 2.468 178.749 176.094 0.311 0.000 1.055 232 V CA 1.802 64.234 62.300 0.220 0.000 1.049 232 V CB -0.744 31.216 31.823 0.228 0.000 0.662 232 V HN 0.484 nan 8.190 nan 0.000 0.455 233 N N 0.361 119.195 118.700 0.223 0.000 2.120 233 N HA -0.195 4.507 4.740 -0.062 0.000 0.188 233 N C 1.814 177.474 175.510 0.251 0.000 1.024 233 N CA 1.788 54.981 53.050 0.239 0.000 0.852 233 N CB -0.124 38.455 38.487 0.154 0.000 1.003 233 N HN 0.575 nan 8.380 nan 0.000 0.424 234 E N -0.191 120.108 120.200 0.165 0.000 2.077 234 E HA -0.128 4.185 4.350 -0.062 0.000 0.193 234 E C 2.016 178.696 176.600 0.133 0.000 0.989 234 E CA 0.976 57.451 56.400 0.124 0.000 0.800 234 E CB -0.102 29.628 29.700 0.050 0.000 0.746 234 E HN 0.470 nan 8.360 nan 0.000 0.452 235 I N 0.136 120.774 120.570 0.114 0.000 2.208 235 I HA -0.285 3.848 4.170 -0.062 0.000 0.245 235 I C 1.777 178.007 176.117 0.187 0.000 1.097 235 I CA 1.272 62.598 61.300 0.045 0.000 1.363 235 I CB -0.153 37.812 38.000 -0.058 0.000 1.051 235 I HN 0.133 nan 8.210 nan 0.000 0.413 236 Y N 0.225 120.701 120.300 0.293 0.000 2.583 236 Y HA -0.058 4.456 4.550 -0.059 0.000 0.293 236 Y C 2.460 178.519 175.900 0.266 0.000 1.157 236 Y CA 0.529 58.817 58.100 0.313 0.000 1.315 236 Y CB -0.337 38.262 38.460 0.233 0.000 1.021 236 Y HN 0.066 nan 8.280 nan 0.000 0.536 237 R N -0.180 120.545 120.500 0.375 0.000 2.103 237 R HA -0.292 4.011 4.340 -0.062 0.000 0.242 237 R C 2.027 178.427 176.300 0.167 0.000 1.142 237 R CA 2.024 58.315 56.100 0.319 0.000 0.960 237 R CB -0.827 29.629 30.300 0.260 0.000 0.858 237 R HN 0.480 nan 8.270 nan 0.000 0.439 238 Y N 0.163 120.521 120.300 0.097 0.000 2.483 238 Y HA -0.103 4.410 4.550 -0.062 0.000 0.291 238 Y C 1.251 177.242 175.900 0.152 0.000 1.143 238 Y CA 1.271 59.404 58.100 0.056 0.000 1.289 238 Y CB 0.222 38.757 38.460 0.126 0.000 0.983 238 Y HN 0.081 nan 8.280 nan 0.000 0.556 239 M N -1.278 118.418 119.600 0.161 0.000 2.383 239 M HA 0.069 4.512 4.480 -0.062 0.000 0.247 239 M C -0.337 176.217 176.300 0.423 0.000 1.117 239 M CA 0.125 55.602 55.300 0.295 0.000 0.995 239 M CB -0.847 31.894 32.600 0.235 0.000 1.480 239 M HN 0.417 nan 8.290 nan 0.000 0.485 240 Y N 0.320 120.594 120.300 -0.043 0.000 3.689 240 Y HA -0.222 4.291 4.550 -0.063 0.000 0.221 240 Y C -0.234 175.524 175.900 -0.237 0.000 1.247 240 Y CA 0.303 58.018 58.100 -0.642 0.000 1.671 240 Y CB -1.917 36.208 38.460 -0.557 0.000 1.521 240 Y HN 0.253 nan 8.280 nan 0.000 0.632 241 I N -0.043 120.618 120.570 0.152 0.000 2.619 241 I HA 0.356 4.488 4.170 -0.062 0.000 0.292 241 I C -0.172 176.010 176.117 0.109 0.000 1.100 241 I CA -0.941 60.435 61.300 0.127 0.000 1.043 241 I CB 1.648 39.678 38.000 0.051 0.000 1.239 241 I HN -0.031 nan 8.210 nan 0.000 0.420 242 H N 4.653 123.729 119.070 0.010 0.000 2.472 242 H HA 0.598 5.117 4.556 -0.063 0.000 0.338 242 H C -0.879 174.451 175.328 0.004 0.000 1.133 242 H CA -0.669 55.346 56.048 -0.056 0.000 1.216 242 H CB 2.552 32.147 29.762 -0.279 0.000 1.497 242 H HN 0.151 nan 8.280 nan 0.000 0.500 243 V N 1.750 121.776 119.914 0.186 0.000 2.487 243 V HA 0.629 4.712 4.120 -0.062 0.000 0.298 243 V C -0.125 176.050 176.094 0.135 0.000 1.028 243 V CA -0.813 61.557 62.300 0.116 0.000 0.860 243 V CB 1.422 33.279 31.823 0.056 0.000 0.991 243 V HN 0.925 nan 8.190 nan 0.000 0.427 244 A N 4.624 127.528 122.820 0.139 0.000 2.374 244 A HA 0.803 5.086 4.320 -0.062 0.000 0.305 244 A C -1.083 176.562 177.584 0.102 0.000 1.053 244 A CA -0.650 51.455 52.037 0.113 0.000 0.726 244 A CB 1.410 20.481 19.000 0.119 0.000 1.229 244 A HN 0.835 nan 8.150 nan 0.000 0.431 245 L N 4.044 125.323 121.223 0.092 0.000 2.385 245 L HA 0.369 4.672 4.340 -0.062 0.000 0.281 245 L C 0.968 177.885 176.870 0.078 0.000 1.106 245 L CA 0.539 55.438 54.840 0.099 0.000 0.856 245 L CB 1.075 43.216 42.059 0.135 0.000 1.186 245 L HN 0.819 nan 8.230 nan 0.000 0.453 246 V N 2.032 121.991 119.914 0.074 0.000 3.578 246 V HA 0.702 4.785 4.120 -0.062 0.000 0.290 246 V C 0.603 176.721 176.094 0.040 0.000 1.376 246 V CA 0.522 62.855 62.300 0.055 0.000 1.083 246 V CB -0.244 31.617 31.823 0.063 0.000 0.911 246 V HN 0.796 nan 8.190 nan 0.000 0.433 247 G N 0.276 109.099 108.800 0.038 0.000 2.703 247 G HA2 0.606 4.529 3.960 -0.062 0.000 0.294 247 G HA3 0.606 4.529 3.960 -0.062 0.000 0.294 247 G C -2.357 172.561 174.900 0.031 0.000 1.451 247 G CA -0.553 44.559 45.100 0.018 0.000 0.869 247 G HN 0.442 nan 8.290 nan 0.000 0.516 248 L N 0.380 121.625 121.223 0.037 0.000 2.516 248 L HA 0.749 5.052 4.340 -0.062 0.000 0.267 248 L C -0.802 176.078 176.870 0.018 0.000 0.957 248 L CA -0.713 54.139 54.840 0.020 0.000 0.860 248 L CB 2.104 44.180 42.059 0.028 0.000 1.265 248 L HN 0.686 nan 8.230 nan 0.000 0.403 249 E N 5.252 125.445 120.200 -0.011 0.000 2.165 249 E HA 0.587 4.900 4.350 -0.062 0.000 0.266 249 E C -1.409 175.105 176.600 -0.143 0.000 0.889 249 E CA -0.533 55.872 56.400 0.008 0.000 0.756 249 E CB 1.273 31.053 29.700 0.132 0.000 1.131 249 E HN 0.672 nan 8.360 nan 0.000 0.411 250 I N 4.357 124.903 120.570 -0.041 0.000 2.382 250 I HA 0.221 4.353 4.170 -0.062 0.000 0.285 250 I C -0.552 175.638 176.117 0.123 0.000 1.007 250 I CA -0.878 60.387 61.300 -0.059 0.000 1.142 250 I CB 0.817 38.803 38.000 -0.023 0.000 1.289 250 I HN 0.524 nan 8.210 nan 0.000 0.453 251 W N 5.691 126.971 121.300 -0.034 0.000 1.606 251 W HA 0.124 4.745 4.660 -0.065 0.000 0.455 251 W C 1.574 178.073 176.519 -0.032 0.000 0.711 251 W CA -0.761 56.558 57.345 -0.042 0.000 1.876 251 W CB -0.606 28.804 29.460 -0.083 0.000 1.776 251 W HN 0.621 nan 8.180 nan 0.000 0.229 252 S N -1.320 114.484 115.700 0.174 0.000 2.522 252 S HA -0.117 4.316 4.470 -0.062 0.000 0.227 252 S C 1.329 175.971 174.600 0.070 0.000 0.986 252 S CA 0.645 58.901 58.200 0.094 0.000 0.929 252 S CB 0.269 63.507 63.200 0.064 0.000 0.769 252 S HN 0.480 nan 8.310 nan 0.000 0.529 253 N N 0.918 119.660 118.700 0.070 0.000 2.429 253 N HA 0.106 4.809 4.740 -0.062 0.000 0.220 253 N C -0.497 175.018 175.510 0.008 0.000 1.024 253 N CA 0.552 53.619 53.050 0.029 0.000 1.105 253 N CB 0.581 39.078 38.487 0.017 0.000 1.376 253 N HN 0.211 nan 8.380 nan 0.000 0.565 254 E N 1.203 121.381 120.200 -0.037 0.000 2.312 254 E HA 0.270 4.583 4.350 -0.062 0.000 0.267 254 E C -1.407 175.067 176.600 -0.209 0.000 0.894 254 E CA -0.598 55.750 56.400 -0.086 0.000 0.773 254 E CB 1.596 31.232 29.700 -0.106 0.000 1.241 254 E HN 0.263 nan 8.360 nan 0.000 0.432 255 D N 1.149 121.425 120.400 -0.207 0.000 2.399 255 D HA 0.046 4.648 4.640 -0.062 0.000 0.241 255 D C 0.756 176.519 176.300 -0.894 0.000 1.133 255 D CA 0.204 53.935 54.000 -0.448 0.000 0.890 255 D CB 0.974 41.710 40.800 -0.108 0.000 1.201 255 D HN 0.234 nan 8.370 nan 0.000 0.432 256 K N 0.849 120.121 120.400 -1.879 0.000 2.426 256 K HA 0.139 4.422 4.320 -0.062 0.000 0.193 256 K C 0.676 176.853 176.600 -0.704 0.000 1.028 256 K CA 0.371 55.917 56.287 -1.235 0.000 1.047 256 K CB 0.084 31.722 32.500 -1.437 0.000 0.821 256 K HN 0.483 nan 8.250 nan 0.000 0.513 257 I N -4.042 116.193 120.570 -0.558 0.000 3.174 257 I HA 0.303 4.436 4.170 -0.062 0.000 0.313 257 I C -0.831 175.272 176.117 -0.023 0.000 1.155 257 I CA -1.120 60.103 61.300 -0.129 0.000 0.977 257 I CB 2.197 40.236 38.000 0.065 0.000 1.248 257 I HN -0.361 nan 8.210 nan 0.000 0.453 258 T N 2.879 117.504 114.554 0.118 0.000 2.723 258 T HA 0.338 4.651 4.350 -0.062 0.000 0.297 258 T C -0.035 174.785 174.700 0.201 0.000 0.925 258 T CA -0.292 61.884 62.100 0.126 0.000 1.030 258 T CB 0.572 69.515 68.868 0.125 0.000 0.905 258 T HN 0.363 nan 8.240 nan 0.000 0.502 259 V N 6.176 126.169 119.914 0.132 0.000 2.387 259 V HA 0.222 4.305 4.120 -0.062 0.000 0.260 259 V C 0.542 176.687 176.094 0.086 0.000 1.054 259 V CA -0.267 62.115 62.300 0.138 0.000 0.967 259 V CB -0.266 31.624 31.823 0.111 0.000 1.036 259 V HN 0.717 nan 8.190 nan 0.000 0.481 260 K N 5.540 126.004 120.400 0.108 0.000 2.166 260 K HA 0.452 4.735 4.320 -0.062 0.000 0.245 260 K C -1.926 174.699 176.600 0.042 0.000 0.967 260 K CA -1.841 54.461 56.287 0.025 0.000 0.863 260 K CB 1.672 34.120 32.500 -0.088 0.000 1.107 260 K HN 0.133 nan 8.250 nan 0.000 0.436 261 P HA -0.155 nan 4.420 nan 0.000 0.220 261 P C -0.381 176.934 177.300 0.026 0.000 1.148 261 P CA 0.916 64.024 63.100 0.014 0.000 0.803 261 P CB 0.245 31.945 31.700 -0.000 0.000 0.782 262 E N 0.287 120.507 120.200 0.033 0.000 2.081 262 E HA 0.131 4.444 4.350 -0.062 0.000 0.270 262 E C 1.050 177.709 176.600 0.099 0.000 1.180 262 E CA -0.278 56.157 56.400 0.057 0.000 0.926 262 E CB 0.244 29.983 29.700 0.064 0.000 1.035 262 E HN 0.015 nan 8.360 nan 0.000 0.418 263 A N 4.393 127.248 122.820 0.058 0.000 1.940 263 A HA -0.183 4.099 4.320 -0.062 0.000 0.219 263 A C 1.992 179.604 177.584 0.047 0.000 1.176 263 A CA 1.771 53.834 52.037 0.044 0.000 0.631 263 A CB -0.670 18.333 19.000 0.005 0.000 0.814 263 A HN 0.773 nan 8.150 nan 0.000 0.446 264 G N -1.740 107.090 108.800 0.050 0.000 2.418 264 G HA2 -0.263 3.660 3.960 -0.062 0.000 0.217 264 G HA3 -0.263 3.660 3.960 -0.062 0.000 0.217 264 G C 1.554 176.500 174.900 0.077 0.000 1.158 264 G CA 1.245 46.366 45.100 0.034 0.000 0.771 264 G HN 0.641 nan 8.290 nan 0.000 0.545 265 Y N 1.704 122.026 120.300 0.036 0.000 2.145 265 Y HA -0.134 4.381 4.550 -0.059 0.000 0.286 265 Y C 3.066 179.017 175.900 0.085 0.000 1.145 265 Y CA 2.332 60.468 58.100 0.059 0.000 1.148 265 Y CB -0.379 38.109 38.460 0.047 0.000 0.981 265 Y HN 0.178 nan 8.280 nan 0.000 0.507 266 T N 1.347 116.062 114.554 0.268 0.000 2.746 266 T HA -0.201 4.112 4.350 -0.062 0.000 0.267 266 T C 1.749 176.530 174.700 0.134 0.000 1.039 266 T CA 1.561 63.786 62.100 0.209 0.000 1.142 266 T CB -0.600 68.385 68.868 0.194 0.000 0.866 266 T HN 0.347 nan 8.240 nan 0.000 0.444 267 L N 2.018 123.296 121.223 0.092 0.000 2.056 267 L HA 0.029 4.332 4.340 -0.062 0.000 0.207 267 L C 2.130 179.122 176.870 0.203 0.000 1.078 267 L CA 1.661 56.577 54.840 0.127 0.000 0.749 267 L CB -0.804 41.216 42.059 -0.065 0.000 0.901 267 L HN 0.223 nan 8.230 nan 0.000 0.433 268 N N -0.182 118.577 118.700 0.098 0.000 2.120 268 N HA -0.197 4.506 4.740 -0.062 0.000 0.188 268 N C 1.765 177.311 175.510 0.060 0.000 1.024 268 N CA 1.411 54.531 53.050 0.118 0.000 0.852 268 N CB 0.047 38.542 38.487 0.015 0.000 1.003 268 N HN 0.502 nan 8.380 nan 0.000 0.424 269 A N 0.518 123.298 122.820 -0.067 0.000 1.898 269 A HA -0.116 4.167 4.320 -0.062 0.000 0.216 269 A C 2.006 179.732 177.584 0.237 0.000 1.181 269 A CA 0.833 52.859 52.037 -0.019 0.000 0.620 269 A CB -1.009 17.892 19.000 -0.166 0.000 0.819 269 A HN 0.451 nan 8.150 nan 0.000 0.442 270 F N 1.296 121.346 119.950 0.168 0.000 2.134 270 F HA -0.012 4.482 4.527 -0.055 0.000 0.299 270 F C 2.290 178.308 175.800 0.364 0.000 1.097 270 F CA 1.280 59.463 58.000 0.304 0.000 1.264 270 F CB -0.797 38.344 39.000 0.234 0.000 1.001 270 F HN 0.191 nan 8.300 nan 0.000 0.479 271 G N -0.091 108.842 108.800 0.222 0.000 2.418 271 G HA2 -0.225 3.698 3.960 -0.062 0.000 0.217 271 G HA3 -0.225 3.698 3.960 -0.062 0.000 0.217 271 G C 1.612 176.534 174.900 0.036 0.000 1.158 271 G CA 0.759 45.919 45.100 0.101 0.000 0.771 271 G HN 0.307 nan 8.290 nan 0.000 0.545 272 E N -0.151 120.103 120.200 0.089 0.000 2.051 272 E HA -0.143 4.170 4.350 -0.062 0.000 0.192 272 E C 2.012 178.656 176.600 0.074 0.000 0.991 272 E CA 0.906 57.345 56.400 0.065 0.000 0.799 272 E CB -0.400 29.346 29.700 0.076 0.000 0.748 272 E HN 0.681 nan 8.360 nan 0.000 0.449 273 W N 2.373 123.657 121.300 -0.026 0.000 2.358 273 W HA -0.163 4.469 4.660 -0.048 0.000 0.303 273 W C 2.376 178.863 176.519 -0.054 0.000 1.208 273 W CA 1.835 59.176 57.345 -0.007 0.000 1.274 273 W CB -0.161 29.348 29.460 0.081 0.000 1.138 273 W HN -0.069 nan 8.180 nan 0.000 0.515 274 R N 1.240 121.603 120.500 -0.227 0.000 2.073 274 R HA -0.212 4.091 4.340 -0.062 0.000 0.234 274 R C 2.294 178.390 176.300 -0.339 0.000 1.134 274 R CA 2.053 57.884 56.100 -0.448 0.000 0.952 274 R CB -0.747 29.362 30.300 -0.318 0.000 0.850 274 R HN 0.255 nan 8.270 nan 0.000 0.433 275 K N -0.052 120.224 120.400 -0.206 0.000 2.002 275 K HA -0.121 4.162 4.320 -0.062 0.000 0.209 275 K C 1.867 178.364 176.600 -0.171 0.000 1.048 275 K CA 2.098 58.289 56.287 -0.159 0.000 0.930 275 K CB -0.186 32.256 32.500 -0.096 0.000 0.714 275 K HN 0.355 nan 8.250 nan 0.000 0.438 276 T N -2.063 112.388 114.554 -0.172 0.000 3.067 276 T HA -0.043 4.270 4.350 -0.062 0.000 0.261 276 T C 1.300 175.877 174.700 -0.205 0.000 1.110 276 T CA 0.982 62.995 62.100 -0.144 0.000 1.113 276 T CB 0.208 69.031 68.868 -0.075 0.000 0.917 276 T HN 0.274 nan 8.240 nan 0.000 0.499 277 D N 0.378 120.537 120.400 -0.401 0.000 3.136 277 D HA 0.156 4.759 4.640 -0.062 0.000 0.254 277 D C 1.802 177.819 176.300 -0.471 0.000 1.563 277 D CA -0.071 53.651 54.000 -0.464 0.000 1.225 277 D CB -0.532 39.831 40.800 -0.728 0.000 1.079 277 D HN 0.123 nan 8.370 nan 0.000 0.314 278 L N 1.001 121.729 121.223 -0.824 0.000 1.978 278 L HA -0.118 4.185 4.340 -0.062 0.000 0.218 278 L C 2.357 179.134 176.870 -0.155 0.000 1.075 278 L CA 1.808 56.347 54.840 -0.501 0.000 0.767 278 L CB -1.099 40.566 42.059 -0.657 0.000 0.890 278 L HN 0.322 nan 8.230 nan 0.000 0.434 279 L N -0.606 120.557 121.223 -0.100 0.000 2.187 279 L HA -0.168 4.135 4.340 -0.062 0.000 0.213 279 L C 2.521 179.365 176.870 -0.042 0.000 1.100 279 L CA 2.307 57.147 54.840 -0.000 0.000 0.765 279 L CB -1.030 40.963 42.059 -0.110 0.000 0.904 279 L HN 0.702 nan 8.230 nan 0.000 0.437 280 T N -2.831 111.671 114.554 -0.085 0.000 3.055 280 T HA -0.125 4.188 4.350 -0.062 0.000 0.265 280 T C 1.641 176.322 174.700 -0.032 0.000 1.111 280 T CA 0.971 63.036 62.100 -0.058 0.000 1.118 280 T CB -0.320 68.507 68.868 -0.067 0.000 0.909 280 T HN 0.647 nan 8.240 nan 0.000 0.501 281 R N -0.398 120.083 120.500 -0.031 0.000 2.509 281 R HA 0.487 4.790 4.340 -0.062 0.000 0.297 281 R C -0.133 176.172 176.300 0.009 0.000 0.951 281 R CA -0.606 55.489 56.100 -0.009 0.000 1.103 281 R CB 0.304 30.599 30.300 -0.008 0.000 1.283 281 R HN 0.140 nan 8.270 nan 0.000 0.534 282 K N 2.484 122.902 120.400 0.031 0.000 2.615 282 K HA 0.179 4.462 4.320 -0.062 0.000 0.249 282 K C -1.517 175.195 176.600 0.188 0.000 0.977 282 K CA -0.723 55.603 56.287 0.065 0.000 0.833 282 K CB 1.388 33.887 32.500 -0.002 0.000 1.208 282 K HN 0.198 nan 8.250 nan 0.000 0.443 283 K N 4.443 124.919 120.400 0.127 0.000 2.322 283 K HA 0.386 4.669 4.320 -0.062 0.000 0.283 283 K C -0.358 176.378 176.600 0.226 0.000 1.042 283 K CA -0.012 56.350 56.287 0.125 0.000 0.958 283 K CB 0.512 33.036 32.500 0.041 0.000 0.984 283 K HN 0.795 nan 8.250 nan 0.000 0.473 284 H N 0.768 119.837 119.070 -0.001 0.000 2.987 284 H HA 0.150 4.671 4.556 -0.059 0.000 0.316 284 H C -1.205 174.136 175.328 0.021 0.000 1.380 284 H CA -0.884 55.175 56.048 0.019 0.000 1.160 284 H CB 0.670 30.451 29.762 0.031 0.000 1.865 284 H HN 0.599 nan 8.280 nan 0.000 0.521 285 D N -0.001 120.392 120.400 -0.011 0.000 2.338 285 D HA 0.040 4.643 4.640 -0.062 0.000 0.208 285 D C 0.259 176.536 176.300 -0.038 0.000 0.997 285 D CA 0.609 54.576 54.000 -0.055 0.000 0.880 285 D CB 0.968 41.787 40.800 0.032 0.000 0.980 285 D HN 0.497 nan 8.370 nan 0.000 0.509 286 N N -0.165 118.588 118.700 0.088 0.000 2.504 286 N HA 0.441 5.144 4.740 -0.062 0.000 0.268 286 N C -2.024 173.674 175.510 0.313 0.000 1.184 286 N CA -0.329 52.812 53.050 0.152 0.000 0.875 286 N CB 2.519 41.074 38.487 0.114 0.000 1.630 286 N HN -0.086 nan 8.380 nan 0.000 0.486 287 A N 2.107 125.120 122.820 0.322 0.000 2.422 287 A HA 0.602 4.885 4.320 -0.062 0.000 0.302 287 A C -1.348 176.517 177.584 0.469 0.000 1.041 287 A CA -0.570 51.706 52.037 0.398 0.000 0.708 287 A CB 1.681 20.947 19.000 0.444 0.000 1.257 287 A HN 0.533 nan 8.150 nan 0.000 0.414 288 Q N 1.070 121.076 119.800 0.343 0.000 2.340 288 Q HA 0.461 4.764 4.340 -0.062 0.000 0.268 288 Q C -1.498 174.459 176.000 -0.072 0.000 1.031 288 Q CA -0.741 55.172 55.803 0.184 0.000 0.804 288 Q CB 2.492 31.291 28.738 0.101 0.000 1.286 288 Q HN 0.702 nan 8.270 nan 0.000 0.448 289 L N 2.977 123.906 121.223 -0.490 0.000 2.275 289 L HA 0.431 4.734 4.340 -0.062 0.000 0.288 289 L C -1.414 175.214 176.870 -0.403 0.000 1.046 289 L CA -0.298 54.075 54.840 -0.778 0.000 0.805 289 L CB 0.711 41.863 42.059 -1.512 0.000 1.193 289 L HN 0.504 nan 8.230 nan 0.000 0.426 290 L N 4.742 125.775 121.223 -0.317 0.000 2.295 290 L HA 0.653 4.956 4.340 -0.062 0.000 0.285 290 L C 0.234 176.990 176.870 -0.189 0.000 1.035 290 L CA 0.100 54.823 54.840 -0.196 0.000 0.806 290 L CB 1.793 43.765 42.059 -0.146 0.000 1.214 290 L HN 0.718 nan 8.230 nan 0.000 0.426 291 T N 1.364 115.843 114.554 -0.125 0.000 2.893 291 T HA 0.626 4.939 4.350 -0.062 0.000 0.293 291 T C 0.561 175.235 174.700 -0.044 0.000 1.027 291 T CA -0.015 62.033 62.100 -0.085 0.000 0.988 291 T CB 1.662 70.488 68.868 -0.069 0.000 1.043 291 T HN 0.600 nan 8.240 nan 0.000 0.461 292 A N 4.605 127.407 122.820 -0.030 0.000 2.218 292 A HA 0.332 4.615 4.320 -0.062 0.000 0.209 292 A C 0.907 178.488 177.584 -0.005 0.000 1.168 292 A CA 0.062 52.089 52.037 -0.017 0.000 0.804 292 A CB -0.287 18.702 19.000 -0.018 0.000 0.834 292 A HN 0.705 nan 8.150 nan 0.000 0.482 293 I N 1.080 121.648 120.570 -0.003 0.000 2.634 293 I HA 0.041 4.174 4.170 -0.062 0.000 0.284 293 I C -0.123 176.000 176.117 0.009 0.000 1.124 293 I CA -0.286 61.017 61.300 0.004 0.000 1.417 293 I CB 0.421 38.425 38.000 0.008 0.000 1.396 293 I HN 0.143 nan 8.210 nan 0.000 0.571 294 D N 6.684 127.091 120.400 0.012 0.000 2.422 294 D HA 0.251 4.854 4.640 -0.062 0.000 0.227 294 D C -0.077 176.232 176.300 0.014 0.000 1.190 294 D CA -0.286 53.726 54.000 0.021 0.000 0.905 294 D CB 0.092 40.905 40.800 0.022 0.000 1.034 294 D HN 0.265 nan 8.370 nan 0.000 0.507 295 L N 2.890 124.120 121.223 0.010 0.000 2.485 295 L HA 0.094 4.397 4.340 -0.062 0.000 0.275 295 L C 0.884 177.756 176.870 0.003 0.000 1.207 295 L CA -0.181 54.663 54.840 0.006 0.000 0.855 295 L CB 0.346 42.403 42.059 -0.003 0.000 1.114 295 L HN 0.309 nan 8.230 nan 0.000 0.485 296 D N 2.677 123.080 120.400 0.005 0.000 2.414 296 D HA 0.059 4.662 4.640 -0.062 0.000 0.242 296 D C 1.091 177.389 176.300 -0.004 0.000 1.129 296 D CA 0.026 54.027 54.000 0.002 0.000 0.885 296 D CB 0.682 41.485 40.800 0.004 0.000 1.198 296 D HN 0.580 nan 8.370 nan 0.000 0.437 297 R N -0.940 119.556 120.500 -0.007 0.000 4.108 297 R HA -0.294 4.009 4.340 -0.062 0.000 0.432 297 R C 0.394 176.675 176.300 -0.032 0.000 0.892 297 R CA 1.792 57.883 56.100 -0.015 0.000 1.711 297 R CB -2.204 28.090 30.300 -0.009 0.000 2.361 297 R HN 0.355 nan 8.270 nan 0.000 0.497 298 V N -1.732 118.159 119.914 -0.037 0.000 3.158 298 V HA 0.716 4.799 4.120 -0.062 0.000 0.311 298 V C 0.966 177.007 176.094 -0.089 0.000 1.181 298 V CA -0.504 61.756 62.300 -0.067 0.000 1.054 298 V CB 1.917 33.712 31.823 -0.047 0.000 1.085 298 V HN 0.303 nan 8.190 nan 0.000 0.446 299 I N -1.690 118.790 120.570 -0.150 0.000 4.050 299 I HA 0.868 5.001 4.170 -0.062 0.000 0.327 299 I C 0.434 176.475 176.117 -0.127 0.000 1.473 299 I CA 0.145 61.342 61.300 -0.172 0.000 1.124 299 I CB 0.408 38.164 38.000 -0.406 0.000 1.129 299 I HN 1.017 nan 8.210 nan 0.000 0.428 300 G N 1.355 110.102 108.800 -0.089 0.000 2.519 300 G HA2 0.580 4.503 3.960 -0.062 0.000 0.292 300 G HA3 0.580 4.503 3.960 -0.062 0.000 0.292 300 G C -2.410 172.492 174.900 0.004 0.000 1.507 300 G CA -0.581 44.496 45.100 -0.038 0.000 0.806 300 G HN 0.072 nan 8.290 nan 0.000 0.523 301 L N 0.179 121.415 121.223 0.022 0.000 2.545 301 L HA 0.917 5.220 4.340 -0.062 0.000 0.258 301 L C -0.609 176.245 176.870 -0.026 0.000 0.942 301 L CA 0.199 55.035 54.840 -0.005 0.000 0.855 301 L CB 2.085 44.108 42.059 -0.061 0.000 1.374 301 L HN 1.929 nan 8.230 nan 0.000 0.411 302 A N 2.409 125.178 122.820 -0.086 0.000 2.594 302 A HA 0.666 4.949 4.320 -0.062 0.000 0.296 302 A C -1.906 175.549 177.584 -0.215 0.000 1.061 302 A CA -0.547 51.430 52.037 -0.099 0.000 0.689 302 A CB 0.658 19.730 19.000 0.119 0.000 1.280 302 A HN 0.497 nan 8.150 nan 0.000 0.406 303 Y N 0.246 120.523 120.300 -0.038 0.000 2.457 303 Y HA 0.384 4.900 4.550 -0.057 0.000 0.341 303 Y C 0.819 176.638 175.900 -0.134 0.000 1.240 303 Y CA 0.233 58.273 58.100 -0.099 0.000 1.437 303 Y CB 0.638 39.044 38.460 -0.090 0.000 1.328 303 Y HN 0.389 nan 8.280 nan 0.000 0.588 304 V N 1.143 121.045 119.914 -0.021 0.000 2.472 304 V HA 0.504 4.587 4.120 -0.062 0.000 0.290 304 V C 0.486 176.454 176.094 -0.210 0.000 1.037 304 V CA -0.659 61.565 62.300 -0.127 0.000 0.908 304 V CB 1.002 32.732 31.823 -0.155 0.000 0.985 304 V HN 1.002 nan 8.190 nan 0.000 0.454 305 G N 4.091 112.621 108.800 -0.450 0.000 2.372 305 G HA2 -0.201 3.722 3.960 -0.062 0.000 0.297 305 G HA3 -0.201 3.722 3.960 -0.062 0.000 0.297 305 G C 0.430 175.134 174.900 -0.327 0.000 1.005 305 G CA 0.606 45.229 45.100 -0.795 0.000 1.173 305 G HN 1.401 nan 8.290 nan 0.000 0.511 306 S N -1.394 114.167 115.700 -0.232 0.000 2.787 306 S HA 0.455 4.888 4.470 -0.062 0.000 0.255 306 S C 0.773 175.422 174.600 0.082 0.000 1.051 306 S CA 0.605 58.787 58.200 -0.029 0.000 1.124 306 S CB 0.308 63.464 63.200 -0.074 0.000 1.104 306 S HN 0.968 nan 8.310 nan 0.000 0.623 307 M N 2.458 122.115 119.600 0.095 0.000 2.290 307 M HA 0.235 4.678 4.480 -0.062 0.000 0.356 307 M C 0.669 177.056 176.300 0.144 0.000 1.448 307 M CA 0.419 55.797 55.300 0.130 0.000 0.993 307 M CB -1.217 31.487 32.600 0.174 0.000 1.934 307 M HN 0.621 nan 8.290 nan 0.000 0.461 308 c N 1.010 119.655 118.600 0.075 0.000 5.766 308 c HA -0.188 4.345 4.570 -0.062 0.000 0.260 308 c C 0.671 174.764 174.090 0.005 0.000 1.803 308 c CA 0.466 56.809 56.329 0.024 0.000 1.580 308 c CB -2.944 39.583 42.510 0.027 0.000 2.585 308 c HN 0.934 nan 8.230 nan 0.000 0.541 309 H N 3.876 122.925 119.070 -0.035 0.000 3.034 309 H HA 0.084 4.611 4.556 -0.049 0.000 0.324 309 H C -0.984 174.283 175.328 -0.102 0.000 1.015 309 H CA 0.369 56.376 56.048 -0.069 0.000 1.429 309 H CB 1.200 30.907 29.762 -0.091 0.000 1.429 309 H HN 0.288 nan 8.280 nan 0.000 0.585 310 P HA -0.177 nan 4.420 nan 0.000 0.216 310 P C 1.150 178.413 177.300 -0.061 0.000 1.150 310 P CA 1.662 64.633 63.100 -0.214 0.000 0.843 310 P CB 0.419 31.954 31.700 -0.275 0.000 0.787 311 K N -0.354 120.131 120.400 0.142 0.000 2.262 311 K HA 0.099 4.382 4.320 -0.062 0.000 0.200 311 K C 2.109 178.694 176.600 -0.025 0.000 1.058 311 K CA 0.123 56.452 56.287 0.070 0.000 0.974 311 K CB 0.270 32.802 32.500 0.054 0.000 0.910 311 K HN -0.119 nan 8.250 nan 0.000 0.484 312 R N 0.346 120.781 120.500 -0.109 0.000 2.310 312 R HA 0.103 4.406 4.340 -0.062 0.000 0.202 312 R C 0.704 176.985 176.300 -0.032 0.000 0.933 312 R CA 0.081 55.872 56.100 -0.515 0.000 1.054 312 R CB 0.366 30.029 30.300 -1.063 0.000 0.985 312 R HN -0.062 nan 8.270 nan 0.000 0.489 313 S N 1.658 117.402 115.700 0.072 0.000 4.069 313 S HA 0.047 4.480 4.470 -0.062 0.000 0.192 313 S C -0.260 174.443 174.600 0.171 0.000 1.441 313 S CA -0.258 58.006 58.200 0.106 0.000 0.994 313 S CB -0.426 62.810 63.200 0.061 0.000 1.456 313 S HN 0.353 nan 8.310 nan 0.000 0.458 314 T N -1.378 113.345 114.554 0.281 0.000 2.816 314 T HA 0.864 5.177 4.350 -0.062 0.000 0.299 314 T C -0.191 174.733 174.700 0.374 0.000 1.230 314 T CA -0.606 61.723 62.100 0.383 0.000 1.007 314 T CB 1.599 70.738 68.868 0.452 0.000 1.289 314 T HN 0.383 nan 8.240 nan 0.000 0.508 315 G N 0.040 109.050 108.800 0.351 0.000 2.646 315 G HA2 0.649 4.572 3.960 -0.062 0.000 0.291 315 G HA3 0.649 4.572 3.960 -0.062 0.000 0.291 315 G C -1.501 173.458 174.900 0.098 0.000 1.445 315 G CA -0.868 44.344 45.100 0.186 0.000 0.814 315 G HN 1.344 nan 8.290 nan 0.000 0.495 316 I N -1.781 118.792 120.570 0.006 0.000 2.569 316 I HA 0.844 4.977 4.170 -0.062 0.000 0.296 316 I C -1.214 174.869 176.117 -0.057 0.000 1.028 316 I CA -1.409 59.832 61.300 -0.098 0.000 1.082 316 I CB 2.362 40.297 38.000 -0.108 0.000 1.264 316 I HN 0.342 nan 8.210 nan 0.000 0.429 317 I N 4.351 124.870 120.570 -0.084 0.000 2.499 317 I HA 0.299 4.432 4.170 -0.062 0.000 0.288 317 I C -0.438 175.647 176.117 -0.053 0.000 1.048 317 I CA -0.458 60.812 61.300 -0.049 0.000 1.062 317 I CB 2.093 40.075 38.000 -0.031 0.000 1.238 317 I HN 0.698 nan 8.210 nan 0.000 0.426 318 Q N 4.598 124.381 119.800 -0.029 0.000 2.286 318 Q HA 0.079 4.382 4.340 -0.062 0.000 0.257 318 Q C -0.325 175.699 176.000 0.040 0.000 0.941 318 Q CA -0.483 55.320 55.803 0.000 0.000 0.912 318 Q CB 1.152 29.902 28.738 0.019 0.000 1.192 318 Q HN 0.531 nan 8.270 nan 0.000 0.410 319 D N 3.639 124.052 120.400 0.022 0.000 2.541 319 D HA -0.093 4.510 4.640 -0.062 0.000 0.231 319 D C 0.146 176.485 176.300 0.064 0.000 1.163 319 D CA 0.187 54.201 54.000 0.023 0.000 1.077 319 D CB -0.254 40.536 40.800 -0.016 0.000 1.110 319 D HN 0.640 nan 8.370 nan 0.000 0.499 320 Y N 2.212 122.485 120.300 -0.045 0.000 2.439 320 Y HA 0.081 4.594 4.550 -0.062 0.000 0.292 320 Y C 0.405 176.281 175.900 -0.038 0.000 1.130 320 Y CA 0.675 58.750 58.100 -0.042 0.000 1.254 320 Y CB 0.316 38.748 38.460 -0.046 0.000 1.000 320 Y HN 0.250 nan 8.280 nan 0.000 0.554 321 S N -1.117 114.522 115.700 -0.101 0.000 2.550 321 S HA 0.272 4.705 4.470 -0.062 0.000 0.270 321 S C 0.084 174.635 174.600 -0.083 0.000 1.145 321 S CA -0.730 57.360 58.200 -0.183 0.000 0.852 321 S CB 1.217 64.311 63.200 -0.176 0.000 1.119 321 S HN 0.176 nan 8.310 nan 0.000 0.465 322 E N 1.655 121.802 120.200 -0.088 0.000 2.427 322 E HA 0.163 4.476 4.350 -0.062 0.000 0.196 322 E C 0.145 176.719 176.600 -0.044 0.000 1.028 322 E CA 0.422 56.786 56.400 -0.059 0.000 0.864 322 E CB -0.064 29.601 29.700 -0.059 0.000 0.813 322 E HN 0.632 nan 8.360 nan 0.000 0.514 323 I N 2.784 123.327 120.570 -0.044 0.000 2.436 323 I HA -0.027 4.106 4.170 -0.062 0.000 0.289 323 I C 1.374 177.482 176.117 -0.016 0.000 1.083 323 I CA -0.290 60.992 61.300 -0.029 0.000 1.372 323 I CB 0.482 38.464 38.000 -0.029 0.000 1.408 323 I HN -0.165 nan 8.210 nan 0.000 0.516 324 N N 4.458 123.150 118.700 -0.014 0.000 2.166 324 N HA -0.174 4.529 4.740 -0.062 0.000 0.186 324 N C 1.681 177.188 175.510 -0.004 0.000 1.019 324 N CA 1.054 54.100 53.050 -0.007 0.000 0.856 324 N CB -0.177 38.307 38.487 -0.005 0.000 0.993 324 N HN 0.572 nan 8.380 nan 0.000 0.426 325 L N 1.083 122.299 121.223 -0.012 0.000 2.079 325 L HA -0.083 4.220 4.340 -0.062 0.000 0.210 325 L C 1.967 178.827 176.870 -0.016 0.000 1.081 325 L CA 1.270 56.096 54.840 -0.023 0.000 0.752 325 L CB -0.537 41.501 42.059 -0.034 0.000 0.896 325 L HN -0.121 nan 8.230 nan 0.000 0.433 326 V N -1.069 118.847 119.914 0.003 0.000 2.295 326 V HA -0.254 3.829 4.120 -0.062 0.000 0.246 326 V C 2.473 178.592 176.094 0.042 0.000 1.049 326 V CA 1.716 64.035 62.300 0.033 0.000 1.024 326 V CB -0.461 31.405 31.823 0.071 0.000 0.648 326 V HN 0.363 nan 8.190 nan 0.000 0.447 327 V N 0.241 120.179 119.914 0.040 0.000 2.667 327 V HA -0.155 3.928 4.120 -0.062 0.000 0.252 327 V C 2.617 178.726 176.094 0.025 0.000 1.065 327 V CA 1.574 63.897 62.300 0.038 0.000 1.083 327 V CB -0.992 30.847 31.823 0.026 0.000 0.692 327 V HN 0.540 nan 8.190 nan 0.000 0.468 328 A N -0.110 122.721 122.820 0.018 0.000 1.930 328 A HA -0.127 4.156 4.320 -0.062 0.000 0.217 328 A C 2.391 179.986 177.584 0.018 0.000 1.175 328 A CA 1.857 53.910 52.037 0.026 0.000 0.627 328 A CB -0.532 18.476 19.000 0.014 0.000 0.815 328 A HN 0.331 nan 8.150 nan 0.000 0.443 329 V N 0.306 120.210 119.914 -0.017 0.000 2.358 329 V HA -0.254 3.829 4.120 -0.062 0.000 0.246 329 V C 2.416 178.507 176.094 -0.006 0.000 1.047 329 V CA 1.965 64.236 62.300 -0.048 0.000 1.035 329 V CB -0.635 31.143 31.823 -0.076 0.000 0.658 329 V HN 0.580 nan 8.190 nan 0.000 0.452 330 I N -0.653 119.910 120.570 -0.011 0.000 2.163 330 I HA -0.353 3.780 4.170 -0.062 0.000 0.243 330 I C 2.507 178.667 176.117 0.073 0.000 1.085 330 I CA 2.178 63.467 61.300 -0.019 0.000 1.347 330 I CB -0.341 37.633 38.000 -0.044 0.000 1.044 330 I HN 0.331 nan 8.210 nan 0.000 0.408 331 M N 0.710 120.358 119.600 0.080 0.000 2.086 331 M HA -0.205 4.238 4.480 -0.062 0.000 0.261 331 M C 2.438 178.857 176.300 0.198 0.000 1.067 331 M CA 2.190 57.562 55.300 0.120 0.000 1.116 331 M CB -0.128 32.531 32.600 0.099 0.000 1.348 331 M HN 0.266 nan 8.290 nan 0.000 0.407 332 A N -1.067 121.881 122.820 0.213 0.000 1.933 332 A HA -0.258 4.025 4.320 -0.062 0.000 0.218 332 A C 1.795 179.590 177.584 0.352 0.000 1.175 332 A CA 2.147 54.397 52.037 0.355 0.000 0.628 332 A CB -1.196 17.895 19.000 0.151 0.000 0.814 332 A HN 0.805 nan 8.150 nan 0.000 0.444 333 H N -0.521 118.608 119.070 0.098 0.000 2.326 333 H HA -0.083 4.436 4.556 -0.062 0.000 0.301 333 H C 1.979 177.330 175.328 0.039 0.000 1.081 333 H CA 1.680 57.753 56.048 0.043 0.000 1.334 333 H CB 0.113 29.866 29.762 -0.015 0.000 1.385 333 H HN 0.349 nan 8.280 nan 0.000 0.504 334 E N 0.448 120.844 120.200 0.327 0.000 2.077 334 E HA -0.166 4.147 4.350 -0.062 0.000 0.193 334 E C 2.320 179.044 176.600 0.206 0.000 0.989 334 E CA 1.162 57.740 56.400 0.297 0.000 0.800 334 E CB -0.264 29.573 29.700 0.227 0.000 0.746 334 E HN 0.646 nan 8.360 nan 0.000 0.452 335 M N -0.010 119.709 119.600 0.198 0.000 2.229 335 M HA -0.041 4.402 4.480 -0.062 0.000 0.264 335 M C 2.282 178.661 176.300 0.131 0.000 1.063 335 M CA 1.436 56.828 55.300 0.154 0.000 1.114 335 M CB -0.472 32.212 32.600 0.140 0.000 1.387 335 M HN 0.139 nan 8.290 nan 0.000 0.420 336 G N -0.261 108.654 108.800 0.192 0.000 2.446 336 G HA2 -0.243 3.680 3.960 -0.062 0.000 0.217 336 G HA3 -0.243 3.680 3.960 -0.062 0.000 0.217 336 G C 1.241 176.091 174.900 -0.085 0.000 1.168 336 G CA 0.904 46.052 45.100 0.079 0.000 0.771 336 G HN 0.390 nan 8.290 nan 0.000 0.551 337 H N 0.805 119.824 119.070 -0.086 0.000 2.289 337 H HA -0.079 4.439 4.556 -0.062 0.000 0.296 337 H C 2.636 177.850 175.328 -0.191 0.000 1.091 337 H CA 1.530 57.486 56.048 -0.153 0.000 1.274 337 H CB -0.688 29.011 29.762 -0.106 0.000 1.364 337 H HN 0.446 nan 8.280 nan 0.000 0.490 338 N N 0.416 119.130 118.700 0.023 0.000 2.137 338 N HA -0.138 4.565 4.740 -0.062 0.000 0.190 338 N C 1.316 176.649 175.510 -0.294 0.000 1.017 338 N CA 0.460 53.468 53.050 -0.068 0.000 0.859 338 N CB -0.120 38.380 38.487 0.021 0.000 1.002 338 N HN 0.196 nan 8.380 nan 0.000 0.428 339 L N 0.114 121.169 121.223 -0.281 0.000 2.660 339 L HA 0.124 4.427 4.340 -0.062 0.000 0.238 339 L C 1.138 177.548 176.870 -0.766 0.000 1.161 339 L CA -0.065 54.523 54.840 -0.421 0.000 0.937 339 L CB -0.292 41.645 42.059 -0.204 0.000 1.122 339 L HN 0.289 nan 8.230 nan 0.000 0.435 340 G N 0.559 108.864 108.800 -0.824 0.000 2.143 340 G HA2 -0.277 3.646 3.960 -0.062 0.000 0.249 340 G HA3 -0.277 3.646 3.960 -0.062 0.000 0.249 340 G C 0.201 174.946 174.900 -0.259 0.000 0.981 340 G CA -0.231 44.460 45.100 -0.682 0.000 0.665 340 G HN 0.325 nan 8.290 nan 0.000 0.528 341 I N 1.220 121.674 120.570 -0.194 0.000 2.365 341 I HA 0.301 4.434 4.170 -0.062 0.000 0.291 341 I C 0.355 176.444 176.117 -0.047 0.000 1.004 341 I CA -0.818 60.414 61.300 -0.112 0.000 1.311 341 I CB 0.849 38.758 38.000 -0.151 0.000 1.401 341 I HN 0.030 nan 8.210 nan 0.000 0.491 342 N N 3.828 122.516 118.700 -0.020 0.000 2.502 342 N HA 0.347 5.050 4.740 -0.062 0.000 0.280 342 N C -0.481 175.032 175.510 0.006 0.000 1.223 342 N CA -0.748 52.290 53.050 -0.021 0.000 0.966 342 N CB 0.726 39.208 38.487 -0.009 0.000 1.203 342 N HN 0.518 nan 8.380 nan 0.000 0.565 343 H N 0.061 119.208 119.070 0.128 0.000 2.897 343 H HA 0.009 4.528 4.556 -0.061 0.000 0.347 343 H C -0.114 175.266 175.328 0.088 0.000 1.068 343 H CA -0.089 56.021 56.048 0.102 0.000 1.426 343 H CB 0.624 30.470 29.762 0.140 0.000 1.410 343 H HN 0.321 nan 8.280 nan 0.000 0.597 344 D N 0.790 121.323 120.400 0.223 0.000 2.361 344 D HA 0.171 4.774 4.640 -0.062 0.000 0.239 344 D C 0.220 176.600 176.300 0.134 0.000 1.200 344 D CA 0.322 54.418 54.000 0.160 0.000 0.915 344 D CB 1.189 42.071 40.800 0.137 0.000 1.170 344 D HN 0.640 nan 8.370 nan 0.000 0.444 345 S N -1.944 113.820 115.700 0.107 0.000 2.645 345 S HA 0.528 4.961 4.470 -0.062 0.000 0.268 345 S C 0.403 175.034 174.600 0.051 0.000 1.110 345 S CA -0.103 58.139 58.200 0.070 0.000 0.823 345 S CB 0.982 64.228 63.200 0.077 0.000 1.091 345 S HN 0.874 nan 8.310 nan 0.000 0.466 346 G N 1.207 109.999 108.800 -0.014 0.000 2.622 346 G HA2 -0.329 3.594 3.960 -0.062 0.000 0.307 346 G HA3 -0.329 3.594 3.960 -0.062 0.000 0.307 346 G C 0.312 175.118 174.900 -0.155 0.000 1.226 346 G CA 0.943 45.980 45.100 -0.104 0.000 0.997 346 G HN 1.451 nan 8.290 nan 0.000 0.551 347 Y N 1.181 121.518 120.300 0.061 0.000 2.471 347 Y HA 0.307 4.820 4.550 -0.062 0.000 0.286 347 Y C 2.193 178.142 175.900 0.081 0.000 1.188 347 Y CA -0.147 57.991 58.100 0.063 0.000 1.286 347 Y CB -0.341 38.153 38.460 0.057 0.000 1.072 347 Y HN 0.508 nan 8.280 nan 0.000 0.517 348 c N 1.115 119.832 118.600 0.196 0.000 2.596 348 c HA 0.311 4.844 4.570 -0.062 0.000 0.414 348 c C 0.951 175.131 174.090 0.150 0.000 1.396 348 c CA -0.043 56.396 56.329 0.183 0.000 1.698 348 c CB -0.875 41.734 42.510 0.165 0.000 2.572 348 c HN 0.436 nan 8.230 nan 0.000 0.604 349 S N 1.399 117.190 115.700 0.153 0.000 2.564 349 S HA 0.637 5.070 4.470 -0.062 0.000 0.274 349 S C -0.214 174.442 174.600 0.094 0.000 1.124 349 S CA -0.594 57.675 58.200 0.114 0.000 0.869 349 S CB 1.202 64.465 63.200 0.105 0.000 1.105 349 S HN 1.099 nan 8.310 nan 0.000 0.472 350 c N 1.646 120.283 118.600 0.062 0.000 2.913 350 c HA 0.830 5.363 4.570 -0.062 0.000 0.246 350 c C 1.234 175.299 174.090 -0.041 0.000 1.857 350 c CA -0.077 56.247 56.329 -0.007 0.000 1.690 350 c CB -1.289 41.241 42.510 0.034 0.000 3.235 350 c HN 1.741 nan 8.230 nan 0.000 0.475 351 G N 1.707 110.511 108.800 0.006 0.000 2.499 351 G HA2 -0.158 3.765 3.960 -0.062 0.000 0.232 351 G HA3 -0.158 3.765 3.960 -0.062 0.000 0.232 351 G C -0.268 174.681 174.900 0.081 0.000 1.251 351 G CA 0.496 45.619 45.100 0.039 0.000 0.917 351 G HN 0.444 nan 8.290 nan 0.000 0.580 352 D N 0.637 121.072 120.400 0.057 0.000 2.706 352 D HA 0.487 5.090 4.640 -0.062 0.000 0.236 352 D C -0.367 175.698 176.300 -0.390 0.000 1.231 352 D CA 0.112 54.010 54.000 -0.170 0.000 0.828 352 D CB -0.389 40.249 40.800 -0.271 0.000 1.015 352 D HN 0.340 nan 8.370 nan 0.000 0.484 353 Y N -0.737 119.564 120.300 0.003 0.000 2.634 353 Y HA 0.621 5.134 4.550 -0.061 0.000 0.340 353 Y C 0.276 176.203 175.900 0.046 0.000 1.058 353 Y CA -1.689 56.447 58.100 0.059 0.000 1.081 353 Y CB 1.015 39.590 38.460 0.191 0.000 1.295 353 Y HN -0.109 nan 8.280 nan 0.000 0.487 354 A N 0.792 123.735 122.820 0.206 0.000 2.347 354 A HA 0.481 4.764 4.320 -0.062 0.000 0.287 354 A C -0.504 177.137 177.584 0.095 0.000 1.199 354 A CA -0.530 51.569 52.037 0.104 0.000 0.851 354 A CB -0.949 18.084 19.000 0.056 0.000 1.118 354 A HN 0.787 nan 8.150 nan 0.000 0.525 355 c N 3.081 121.726 118.600 0.075 0.000 2.605 355 c HA 0.171 4.704 4.570 -0.062 0.000 0.404 355 c C 2.180 176.255 174.090 -0.025 0.000 1.284 355 c CA -0.800 55.552 56.329 0.039 0.000 2.199 355 c CB -0.301 42.256 42.510 0.078 0.000 2.647 355 c HN 0.785 nan 8.230 nan 0.000 0.604 356 I N 1.657 122.127 120.570 -0.167 0.000 2.194 356 I HA -0.180 3.953 4.170 -0.062 0.000 0.246 356 I C 1.973 178.122 176.117 0.054 0.000 1.093 356 I CA 1.915 63.083 61.300 -0.219 0.000 1.355 356 I CB -0.677 36.872 38.000 -0.751 0.000 1.046 356 I HN 0.649 nan 8.210 nan 0.000 0.413 357 M N 0.537 120.187 119.600 0.083 0.000 2.581 357 M HA 0.085 4.528 4.480 -0.062 0.000 0.224 357 M C 0.571 176.995 176.300 0.206 0.000 1.171 357 M CA -0.001 55.383 55.300 0.141 0.000 0.993 357 M CB -0.983 31.677 32.600 0.100 0.000 1.685 357 M HN 0.018 nan 8.290 nan 0.000 0.479 358 R N 1.672 122.252 120.500 0.133 0.000 2.694 358 R HA 0.101 4.404 4.340 -0.062 0.000 0.268 358 R C -1.304 174.981 176.300 -0.024 0.000 1.061 358 R CA -1.217 54.915 56.100 0.052 0.000 1.133 358 R CB -0.215 30.094 30.300 0.014 0.000 1.020 358 R HN 0.048 nan 8.270 nan 0.000 0.475 359 P HA -0.080 nan 4.420 nan 0.000 0.230 359 P C -0.081 177.055 177.300 -0.272 0.000 1.158 359 P CA 1.092 63.915 63.100 -0.461 0.000 0.769 359 P CB 0.434 31.899 31.700 -0.390 0.000 0.807 360 E N -0.140 119.955 120.200 -0.174 0.000 2.336 360 E HA 0.348 4.661 4.350 -0.062 0.000 0.267 360 E C -0.998 175.510 176.600 -0.152 0.000 0.906 360 E CA -1.444 54.860 56.400 -0.161 0.000 0.781 360 E CB 1.833 31.468 29.700 -0.107 0.000 1.261 360 E HN -0.044 nan 8.360 nan 0.000 0.436 361 I N 1.190 121.653 120.570 -0.178 0.000 2.472 361 I HA 0.140 4.273 4.170 -0.062 0.000 0.290 361 I C 0.195 176.271 176.117 -0.069 0.000 1.016 361 I CA -0.200 61.012 61.300 -0.147 0.000 1.348 361 I CB 1.232 39.106 38.000 -0.209 0.000 1.417 361 I HN 0.616 nan 8.210 nan 0.000 0.521 362 S N 8.036 123.713 115.700 -0.038 0.000 2.586 362 S HA 0.431 4.864 4.470 -0.062 0.000 0.274 362 S C -1.385 173.223 174.600 0.014 0.000 1.281 362 S CA -1.242 56.953 58.200 -0.009 0.000 1.035 362 S CB 1.211 64.410 63.200 -0.002 0.000 0.962 362 S HN 0.577 nan 8.310 nan 0.000 0.512 363 P HA 0.029 nan 4.420 nan 0.000 0.230 363 P C 0.004 177.315 177.300 0.018 0.000 1.158 363 P CA 0.815 63.932 63.100 0.028 0.000 0.769 363 P CB 0.081 31.792 31.700 0.019 0.000 0.807 364 E N 0.949 121.158 120.200 0.015 0.000 3.651 364 E HA 0.222 4.535 4.350 -0.062 0.000 0.220 364 E C -2.321 174.292 176.600 0.022 0.000 1.222 364 E CA -2.228 54.182 56.400 0.016 0.000 1.114 364 E CB 0.908 30.617 29.700 0.016 0.000 1.278 364 E HN 0.161 nan 8.360 nan 0.000 0.412 365 P HA -0.023 nan 4.420 nan 0.000 0.268 365 P C -0.198 177.085 177.300 -0.028 0.000 1.204 365 P CA 0.104 63.197 63.100 -0.012 0.000 0.768 365 P CB 1.399 33.081 31.700 -0.030 0.000 0.842 366 S N 1.094 116.774 115.700 -0.034 0.000 2.745 366 S HA 0.416 4.848 4.470 -0.062 0.000 0.292 366 S C 0.926 175.328 174.600 -0.330 0.000 1.133 366 S CA -0.128 57.999 58.200 -0.122 0.000 0.998 366 S CB 0.518 63.770 63.200 0.087 0.000 1.087 366 S HN 0.529 nan 8.310 nan 0.000 0.551 367 T N -1.294 112.860 114.554 -0.668 0.000 3.206 367 T HA 0.378 4.691 4.350 -0.062 0.000 0.253 367 T C -0.345 173.879 174.700 -0.794 0.000 1.042 367 T CA -0.444 61.250 62.100 -0.677 0.000 0.931 367 T CB -1.060 67.414 68.868 -0.657 0.000 1.029 367 T HN 0.461 nan 8.240 nan 0.000 0.564 368 F N 0.917 120.655 119.950 -0.353 0.000 2.422 368 F HA 0.646 5.136 4.527 -0.062 0.000 0.333 368 F C 0.075 175.632 175.800 -0.404 0.000 1.095 368 F CA -1.819 55.941 58.000 -0.400 0.000 1.038 368 F CB 0.932 39.695 39.000 -0.394 0.000 1.156 368 F HN -0.033 nan 8.300 nan 0.000 0.483 369 F N 0.832 120.739 119.950 -0.072 0.000 2.399 369 F HA 0.404 4.895 4.527 -0.061 0.000 0.328 369 F C 0.661 176.468 175.800 0.011 0.000 1.084 369 F CA -0.729 57.272 58.000 0.001 0.000 1.053 369 F CB 1.577 40.654 39.000 0.127 0.000 1.209 369 F HN 0.472 nan 8.300 nan 0.000 0.502 370 S N 1.616 117.502 115.700 0.310 0.000 2.624 370 S HA 0.115 4.548 4.470 -0.062 0.000 0.263 370 S C 0.996 175.762 174.600 0.276 0.000 1.287 370 S CA -0.428 57.903 58.200 0.218 0.000 0.990 370 S CB 0.686 64.007 63.200 0.201 0.000 0.950 370 S HN 0.688 nan 8.310 nan 0.000 0.561 371 N N 0.424 119.259 118.700 0.224 0.000 2.244 371 N HA -0.113 4.590 4.740 -0.062 0.000 0.183 371 N C 1.632 177.294 175.510 0.255 0.000 1.016 371 N CA 1.392 54.559 53.050 0.195 0.000 0.866 371 N CB -1.661 36.968 38.487 0.238 0.000 0.980 371 N HN 0.599 nan 8.380 nan 0.000 0.430 372 c N 0.538 119.325 118.600 0.312 0.000 2.429 372 c HA 0.041 4.574 4.570 -0.062 0.000 0.277 372 c C 3.049 177.294 174.090 0.257 0.000 1.262 372 c CA 0.891 57.421 56.329 0.335 0.000 1.733 372 c CB -1.280 41.381 42.510 0.252 0.000 2.010 372 c HN 0.501 nan 8.230 nan 0.000 0.483 373 S N -0.462 115.367 115.700 0.216 0.000 2.368 373 S HA -0.203 4.230 4.470 -0.062 0.000 0.225 373 S C 1.591 176.211 174.600 0.033 0.000 1.030 373 S CA 1.573 59.847 58.200 0.123 0.000 0.999 373 S CB -0.599 62.729 63.200 0.214 0.000 0.844 373 S HN 0.724 nan 8.310 nan 0.000 0.459 374 Y N 1.495 121.767 120.300 -0.047 0.000 2.097 374 Y HA -0.221 4.293 4.550 -0.060 0.000 0.282 374 Y C 1.808 177.670 175.900 -0.063 0.000 1.152 374 Y CA 1.590 59.601 58.100 -0.149 0.000 1.136 374 Y CB -0.592 37.655 38.460 -0.355 0.000 0.975 374 Y HN 0.256 nan 8.280 nan 0.000 0.498 375 F N 0.110 120.198 119.950 0.229 0.000 2.186 375 F HA -0.134 4.355 4.527 -0.062 0.000 0.299 375 F C 2.585 178.428 175.800 0.073 0.000 1.090 375 F CA 1.498 59.584 58.000 0.144 0.000 1.307 375 F CB -0.437 38.671 39.000 0.179 0.000 1.019 375 F HN 0.089 nan 8.300 nan 0.000 0.489 376 E N -0.276 120.060 120.200 0.226 0.000 2.106 376 E HA -0.244 4.069 4.350 -0.062 0.000 0.192 376 E C 2.297 178.929 176.600 0.052 0.000 0.984 376 E CA 1.197 57.678 56.400 0.136 0.000 0.806 376 E CB -0.219 29.541 29.700 0.099 0.000 0.750 376 E HN 0.465 nan 8.360 nan 0.000 0.458 377 C N -0.211 119.042 119.300 -0.079 0.000 2.432 377 C HA -0.110 4.313 4.460 -0.062 0.000 0.277 377 C C 2.215 177.022 174.990 -0.305 0.000 1.249 377 C CA 0.771 59.648 59.018 -0.235 0.000 1.725 377 C CB -1.472 26.008 27.740 -0.434 0.000 2.028 377 C HN 0.693 nan 8.230 nan 0.000 0.477 378 W N 0.772 121.973 121.300 -0.166 0.000 2.519 378 W HA 0.049 4.672 4.660 -0.061 0.000 0.266 378 W C 2.219 178.719 176.519 -0.031 0.000 1.253 378 W CA 1.320 58.573 57.345 -0.154 0.000 1.274 378 W CB -0.452 28.813 29.460 -0.324 0.000 1.114 378 W HN 0.455 nan 8.180 nan 0.000 0.596 379 D N -0.351 120.158 120.400 0.183 0.000 2.117 379 D HA -0.260 4.343 4.640 -0.062 0.000 0.197 379 D C 1.900 178.294 176.300 0.156 0.000 0.987 379 D CA 1.319 55.415 54.000 0.162 0.000 0.829 379 D CB -0.370 40.529 40.800 0.165 0.000 0.961 379 D HN 0.064 nan 8.370 nan 0.000 0.460 380 F N 0.881 120.851 119.950 0.033 0.000 2.075 380 F HA -0.065 4.424 4.527 -0.064 0.000 0.297 380 F C 1.989 177.825 175.800 0.060 0.000 1.113 380 F CA 1.361 59.407 58.000 0.077 0.000 1.218 380 F CB -0.474 38.492 39.000 -0.057 0.000 0.984 380 F HN -0.011 nan 8.300 nan 0.000 0.472 381 I N -0.153 120.282 120.570 -0.226 0.000 2.163 381 I HA -0.353 3.780 4.170 -0.062 0.000 0.243 381 I C 2.314 178.320 176.117 -0.185 0.000 1.085 381 I CA 1.216 62.318 61.300 -0.330 0.000 1.347 381 I CB -0.472 37.307 38.000 -0.369 0.000 1.044 381 I HN 0.209 nan 8.210 nan 0.000 0.408 382 M N 0.057 119.635 119.600 -0.036 0.000 2.229 382 M HA -0.114 4.329 4.480 -0.062 0.000 0.264 382 M C 1.669 177.905 176.300 -0.107 0.000 1.063 382 M CA 1.564 56.853 55.300 -0.018 0.000 1.114 382 M CB -1.340 31.291 32.600 0.052 0.000 1.387 382 M HN 0.255 nan 8.290 nan 0.000 0.420 383 N N -0.941 117.666 118.700 -0.155 0.000 2.373 383 N HA -0.013 4.690 4.740 -0.062 0.000 0.181 383 N C 1.176 176.335 175.510 -0.584 0.000 1.082 383 N CA 0.718 53.589 53.050 -0.298 0.000 0.885 383 N CB 0.051 38.380 38.487 -0.264 0.000 0.977 383 N HN 0.510 nan 8.380 nan 0.000 0.462 384 H N -0.868 117.996 119.070 -0.343 0.000 3.440 384 H HA 0.123 4.641 4.556 -0.064 0.000 0.259 384 H C -0.188 174.924 175.328 -0.361 0.000 1.120 384 H CA -0.260 55.554 56.048 -0.389 0.000 1.191 384 H CB 0.525 29.900 29.762 -0.645 0.000 1.537 384 H HN 0.094 nan 8.280 nan 0.000 0.547 385 N N 3.027 121.571 118.700 -0.259 0.000 2.724 385 N HA -0.116 4.587 4.740 -0.062 0.000 0.293 385 N C -2.609 172.815 175.510 -0.142 0.000 1.090 385 N CA -0.156 52.788 53.050 -0.176 0.000 0.793 385 N CB -0.099 38.327 38.487 -0.103 0.000 0.958 385 N HN 0.188 nan 8.380 nan 0.000 0.575 386 P HA 0.022 nan 4.420 nan 0.000 0.269 386 P C 0.396 177.683 177.300 -0.022 0.000 1.263 386 P CA 0.127 63.190 63.100 -0.063 0.000 0.813 386 P CB 1.116 32.817 31.700 0.001 0.000 0.868 387 E N 2.461 122.653 120.200 -0.013 0.000 2.160 387 E HA -0.216 4.097 4.350 -0.062 0.000 0.195 387 E C 1.506 178.119 176.600 0.022 0.000 0.991 387 E CA 1.609 58.012 56.400 0.004 0.000 0.810 387 E CB -0.024 29.677 29.700 0.001 0.000 0.742 387 E HN 0.606 nan 8.360 nan 0.000 0.466 388 c N 0.625 119.235 118.600 0.017 0.000 2.419 388 c HA -0.022 4.511 4.570 -0.062 0.000 0.283 388 c C 2.278 176.399 174.090 0.051 0.000 1.373 388 c CA 0.183 56.525 56.329 0.021 0.000 1.781 388 c CB -1.406 41.103 42.510 -0.002 0.000 1.886 388 c HN 0.550 nan 8.230 nan 0.000 0.520 389 I N -1.654 118.957 120.570 0.068 0.000 3.806 389 I HA 0.257 4.390 4.170 -0.062 0.000 0.321 389 I C 1.581 177.807 176.117 0.181 0.000 1.315 389 I CA 0.166 61.537 61.300 0.118 0.000 1.148 389 I CB -0.383 37.667 38.000 0.085 0.000 1.028 389 I HN 0.265 nan 8.210 nan 0.000 0.415 390 L N 1.428 122.735 121.223 0.140 0.000 2.168 390 L HA 0.045 4.348 4.340 -0.062 0.000 0.203 390 L C 1.409 178.381 176.870 0.169 0.000 1.078 390 L CA 0.195 55.135 54.840 0.166 0.000 0.780 390 L CB -0.586 41.532 42.059 0.098 0.000 0.939 390 L HN 0.527 nan 8.230 nan 0.000 0.451 391 N N 1.543 120.290 118.700 0.079 0.000 2.415 391 N HA -0.096 4.607 4.740 -0.062 0.000 0.248 391 N C -0.411 174.995 175.510 -0.173 0.000 1.271 391 N CA 0.067 53.104 53.050 -0.021 0.000 0.913 391 N CB 0.947 39.412 38.487 -0.037 0.000 1.129 391 N HN 0.141 nan 8.380 nan 0.000 0.444 392 E N 1.045 121.016 120.200 -0.381 0.000 2.133 392 E HA 0.288 4.601 4.350 -0.062 0.000 0.274 392 E C -2.227 174.130 176.600 -0.405 0.000 0.930 392 E CA -2.156 53.725 56.400 -0.865 0.000 0.770 392 E CB 0.984 30.167 29.700 -0.861 0.000 1.104 392 E HN 0.472 nan 8.360 nan 0.000 0.403 393 P HA 0.009 nan 4.420 nan 0.000 0.268 393 P C -0.257 176.977 177.300 -0.110 0.000 1.205 393 P CA 0.102 63.127 63.100 -0.125 0.000 0.771 393 P CB 0.752 32.429 31.700 -0.039 0.000 0.858 394 L N 1.676 122.854 121.223 -0.074 0.000 2.452 394 L HA 0.172 4.475 4.340 -0.062 0.000 0.267 394 L C 2.299 179.131 176.870 -0.064 0.000 1.188 394 L CA -0.085 54.716 54.840 -0.065 0.000 0.821 394 L CB -0.237 41.791 42.059 -0.051 0.000 1.102 394 L HN 0.513 nan 8.230 nan 0.000 0.470 395 G N 0.184 108.937 108.800 -0.077 0.000 2.469 395 G HA2 -0.293 3.630 3.960 -0.062 0.000 0.219 395 G HA3 -0.293 3.630 3.960 -0.062 0.000 0.219 395 G C 1.423 176.290 174.900 -0.056 0.000 1.150 395 G CA 1.268 46.323 45.100 -0.075 0.000 0.763 395 G HN 0.793 nan 8.290 nan 0.000 0.561 396 T N -1.672 112.853 114.554 -0.048 0.000 3.051 396 T HA -0.011 4.302 4.350 -0.062 0.000 0.269 396 T C 1.602 176.285 174.700 -0.028 0.000 1.127 396 T CA 1.422 63.500 62.100 -0.037 0.000 1.107 396 T CB -0.037 68.812 68.868 -0.032 0.000 0.898 396 T HN 0.192 nan 8.240 nan 0.000 0.517 397 D N 1.129 121.513 120.400 -0.027 0.000 2.249 397 D HA 0.161 4.764 4.640 -0.062 0.000 0.205 397 D C 0.727 177.024 176.300 -0.005 0.000 0.962 397 D CA 0.344 54.336 54.000 -0.013 0.000 0.860 397 D CB 0.096 40.889 40.800 -0.012 0.000 0.955 397 D HN 0.475 nan 8.370 nan 0.000 0.505 398 I N 2.476 123.036 120.570 -0.017 0.000 2.396 398 I HA 0.060 4.193 4.170 -0.062 0.000 0.289 398 I C 1.803 177.899 176.117 -0.036 0.000 1.056 398 I CA -0.140 61.150 61.300 -0.016 0.000 1.365 398 I CB 1.186 39.169 38.000 -0.027 0.000 1.407 398 I HN -0.103 nan 8.210 nan 0.000 0.509 399 I N 2.088 122.645 120.570 -0.022 0.000 3.603 399 I HA 0.088 4.221 4.170 -0.062 0.000 0.297 399 I C 1.081 177.092 176.117 -0.177 0.000 1.269 399 I CA -0.159 61.117 61.300 -0.040 0.000 1.361 399 I CB -0.120 37.905 38.000 0.042 0.000 1.063 399 I HN 0.533 nan 8.210 nan 0.000 0.448 400 S N 1.687 117.239 115.700 -0.248 0.000 2.603 400 S HA 0.447 4.880 4.470 -0.062 0.000 0.268 400 S C -2.390 171.929 174.600 -0.469 0.000 1.317 400 S CA -1.179 56.637 58.200 -0.640 0.000 1.012 400 S CB -0.127 62.869 63.200 -0.339 0.000 0.926 400 S HN 0.021 nan 8.310 nan 0.000 0.539 401 P HA 0.286 nan 4.420 nan 0.000 0.268 401 P C -2.408 174.789 177.300 -0.172 0.000 1.204 401 P CA -0.830 62.105 63.100 -0.275 0.000 0.768 401 P CB -0.599 30.968 31.700 -0.222 0.000 0.842 402 P HA 0.021 nan 4.420 nan 0.000 0.265 402 P C -0.834 176.424 177.300 -0.071 0.000 1.187 402 P CA 0.481 63.528 63.100 -0.089 0.000 0.766 402 P CB 0.398 32.053 31.700 -0.074 0.000 0.820 403 V N 3.282 123.159 119.914 -0.061 0.000 2.447 403 V HA 0.130 4.213 4.120 -0.062 0.000 0.292 403 V C -0.087 175.980 176.094 -0.044 0.000 1.021 403 V CA -0.669 61.604 62.300 -0.045 0.000 0.850 403 V CB 1.653 33.454 31.823 -0.037 0.000 1.005 403 V HN 0.733 nan 8.190 nan 0.000 0.426 404 c N 5.220 123.798 118.600 -0.036 0.000 2.540 404 c HA 0.623 5.156 4.570 -0.062 0.000 0.377 404 c C 1.477 175.551 174.090 -0.026 0.000 1.274 404 c CA 1.140 57.449 56.329 -0.034 0.000 1.718 404 c CB -1.275 41.219 42.510 -0.027 0.000 2.391 404 c HN 1.478 nan 8.230 nan 0.000 0.565 405 G N 5.536 114.318 108.800 -0.031 0.000 2.227 405 G HA2 -0.222 3.701 3.960 -0.062 0.000 0.168 405 G HA3 -0.222 3.701 3.960 -0.062 0.000 0.168 405 G C 0.431 175.314 174.900 -0.028 0.000 1.006 405 G CA 0.269 45.356 45.100 -0.022 0.000 0.684 405 G HN 0.911 nan 8.290 nan 0.000 0.489 406 N N 1.094 119.766 118.700 -0.047 0.000 2.322 406 N HA 0.196 4.899 4.740 -0.062 0.000 0.194 406 N C 0.774 176.204 175.510 -0.133 0.000 1.126 406 N CA 0.756 53.771 53.050 -0.059 0.000 0.845 406 N CB -0.108 38.348 38.487 -0.050 0.000 0.976 406 N HN 0.636 nan 8.380 nan 0.000 0.475 407 E N -0.873 119.243 120.200 -0.140 0.000 3.286 407 E HA -0.172 4.141 4.350 -0.062 0.000 0.292 407 E C -0.992 175.395 176.600 -0.355 0.000 0.928 407 E CA 0.443 56.703 56.400 -0.234 0.000 0.982 407 E CB -1.526 28.011 29.700 -0.272 0.000 1.500 407 E HN 0.449 nan 8.360 nan 0.000 0.441 408 L N 1.202 122.292 121.223 -0.222 0.000 2.356 408 L HA 0.415 4.717 4.340 -0.062 0.000 0.277 408 L C -0.190 176.617 176.870 -0.104 0.000 0.996 408 L CA -1.059 53.691 54.840 -0.149 0.000 0.822 408 L CB 1.261 43.251 42.059 -0.115 0.000 1.256 408 L HN -0.024 nan 8.230 nan 0.000 0.413 409 L N 4.134 125.292 121.223 -0.107 0.000 2.433 409 L HA 0.229 4.532 4.340 -0.062 0.000 0.275 409 L C -0.062 176.718 176.870 -0.150 0.000 1.128 409 L CA 0.759 55.491 54.840 -0.180 0.000 0.875 409 L CB 0.128 41.939 42.059 -0.414 0.000 1.171 409 L HN 0.562 nan 8.230 nan 0.000 0.463 410 E N 2.616 122.743 120.200 -0.120 0.000 2.355 410 E HA 0.441 4.754 4.350 -0.062 0.000 0.261 410 E C -0.940 175.606 176.600 -0.088 0.000 0.943 410 E CA -1.282 55.059 56.400 -0.097 0.000 0.806 410 E CB 1.566 31.216 29.700 -0.084 0.000 1.286 410 E HN 0.289 nan 8.360 nan 0.000 0.424 411 V N 1.530 121.399 119.914 -0.075 0.000 2.617 411 V HA 0.146 4.228 4.120 -0.062 0.000 0.304 411 V C 1.286 177.346 176.094 -0.056 0.000 1.040 411 V CA 1.996 64.259 62.300 -0.062 0.000 1.149 411 V CB 0.136 31.927 31.823 -0.054 0.000 0.914 411 V HN 1.035 nan 8.190 nan 0.000 0.487 412 G N 3.790 112.561 108.800 -0.048 0.000 2.176 412 G HA2 -0.194 3.729 3.960 -0.062 0.000 0.253 412 G HA3 -0.194 3.729 3.960 -0.062 0.000 0.253 412 G C -0.048 174.827 174.900 -0.042 0.000 0.979 412 G CA 0.196 45.272 45.100 -0.040 0.000 0.641 412 G HN 0.695 nan 8.290 nan 0.000 0.530 413 E N -0.237 119.930 120.200 -0.055 0.000 2.195 413 E HA 0.515 4.828 4.350 -0.062 0.000 0.271 413 E C 0.551 177.116 176.600 -0.059 0.000 0.923 413 E CA -0.636 55.731 56.400 -0.055 0.000 0.790 413 E CB 1.436 31.095 29.700 -0.068 0.000 1.155 413 E HN 0.375 nan 8.360 nan 0.000 0.402 414 E N 0.503 120.678 120.200 -0.041 0.000 2.250 414 E HA 0.038 4.351 4.350 -0.062 0.000 0.192 414 E C 0.446 177.024 176.600 -0.035 0.000 0.986 414 E CA 0.461 56.843 56.400 -0.030 0.000 0.849 414 E CB 0.219 29.912 29.700 -0.012 0.000 0.797 414 E HN 0.562 nan 8.360 nan 0.000 0.482 415 c N -1.099 117.478 118.600 -0.038 0.000 3.292 415 c HA 0.606 5.139 4.570 -0.062 0.000 0.338 415 c C -1.887 172.188 174.090 -0.026 0.000 1.323 415 c CA -1.300 55.016 56.329 -0.022 0.000 1.232 415 c CB 2.027 44.548 42.510 0.019 0.000 1.517 415 c HN 0.050 nan 8.230 nan 0.000 0.470 416 D N 0.410 120.803 120.400 -0.012 0.000 2.764 416 D HA 0.459 5.062 4.640 -0.062 0.000 0.227 416 D C -0.090 176.211 176.300 0.002 0.000 1.347 416 D CA -0.062 53.926 54.000 -0.020 0.000 0.953 416 D CB 1.693 42.462 40.800 -0.052 0.000 1.476 416 D HN 1.200 nan 8.370 nan 0.000 0.585 417 c N 2.528 121.133 118.600 0.008 0.000 2.859 417 c HA 0.840 5.373 4.570 -0.062 0.000 0.256 417 c C 1.103 175.204 174.090 0.019 0.000 1.660 417 c CA 0.194 56.538 56.329 0.025 0.000 1.755 417 c CB -0.809 41.726 42.510 0.041 0.000 3.127 417 c HN 0.809 nan 8.230 nan 0.000 0.494 418 G N 2.056 110.856 108.800 -0.001 0.000 2.593 418 G HA2 0.069 3.992 3.960 -0.062 0.000 0.237 418 G HA3 0.069 3.992 3.960 -0.062 0.000 0.237 418 G C -0.071 174.835 174.900 0.011 0.000 1.312 418 G CA 0.162 45.265 45.100 0.006 0.000 0.896 418 G HN 1.566 nan 8.290 nan 0.000 0.574 419 T N -0.866 113.699 114.554 0.019 0.000 2.813 419 T HA 0.524 4.837 4.350 -0.062 0.000 0.297 419 T C -0.979 173.733 174.700 0.021 0.000 1.036 419 T CA -0.182 61.929 62.100 0.018 0.000 1.044 419 T CB 1.390 70.270 68.868 0.022 0.000 0.993 419 T HN 0.355 nan 8.240 nan 0.000 0.535 420 P HA -0.091 nan 4.420 nan 0.000 0.216 420 P C 1.681 178.994 177.300 0.022 0.000 1.150 420 P CA 0.923 64.033 63.100 0.018 0.000 0.837 420 P CB 0.084 31.792 31.700 0.014 0.000 0.786 421 E N -0.484 119.730 120.200 0.024 0.000 2.051 421 E HA -0.179 4.134 4.350 -0.062 0.000 0.192 421 E C 1.677 178.297 176.600 0.034 0.000 0.991 421 E CA 1.373 57.790 56.400 0.027 0.000 0.799 421 E CB -0.864 28.853 29.700 0.028 0.000 0.748 421 E HN 0.442 nan 8.360 nan 0.000 0.449 422 N N -0.109 118.615 118.700 0.039 0.000 2.333 422 N HA -0.040 4.663 4.740 -0.062 0.000 0.178 422 N C 0.803 176.345 175.510 0.053 0.000 1.018 422 N CA -0.061 53.019 53.050 0.050 0.000 0.882 422 N CB 0.072 38.593 38.487 0.057 0.000 0.984 422 N HN 0.025 nan 8.380 nan 0.000 0.434 423 c N 2.101 120.727 118.600 0.045 0.000 2.419 423 c HA -0.057 4.476 4.570 -0.062 0.000 0.398 423 c C 1.024 175.143 174.090 0.048 0.000 1.498 423 c CA 0.345 56.701 56.329 0.045 0.000 1.494 423 c CB -0.414 42.115 42.510 0.033 0.000 2.485 423 c HN 0.424 nan 8.230 nan 0.000 0.608 424 Q N 3.120 122.956 119.800 0.059 0.000 2.139 424 Q HA 0.153 4.456 4.340 -0.062 0.000 0.219 424 Q C -0.082 175.951 176.000 0.054 0.000 0.805 424 Q CA -0.042 55.795 55.803 0.057 0.000 1.024 424 Q CB -0.111 28.670 28.738 0.072 0.000 1.163 424 Q HN 0.790 nan 8.270 nan 0.000 0.485 425 N N 2.278 121.009 118.700 0.052 0.000 2.439 425 N HA 0.003 4.706 4.740 -0.062 0.000 0.243 425 N C 0.659 176.188 175.510 0.033 0.000 1.088 425 N CA 0.235 53.314 53.050 0.048 0.000 0.940 425 N CB 0.826 39.346 38.487 0.054 0.000 1.180 425 N HN -0.062 nan 8.380 nan 0.000 0.505 426 E N 1.705 121.922 120.200 0.027 0.000 2.409 426 E HA -0.076 4.237 4.350 -0.062 0.000 0.198 426 E C 0.982 177.587 176.600 0.010 0.000 1.024 426 E CA 0.535 56.945 56.400 0.017 0.000 0.861 426 E CB -0.116 29.592 29.700 0.014 0.000 0.788 426 E HN 0.621 nan 8.360 nan 0.000 0.521 427 c N -0.152 118.455 118.600 0.012 0.000 2.618 427 c HA 0.193 4.726 4.570 -0.062 0.000 0.264 427 c C 1.320 175.412 174.090 0.004 0.000 1.334 427 c CA -0.849 55.481 56.329 0.002 0.000 1.731 427 c CB -0.817 41.694 42.510 0.003 0.000 1.852 427 c HN 0.280 nan 8.230 nan 0.000 0.566 428 c N 1.377 119.985 118.600 0.013 0.000 2.561 428 c HA 0.568 5.101 4.570 -0.062 0.000 0.319 428 c C -0.982 173.114 174.090 0.009 0.000 1.198 428 c CA -0.500 55.836 56.329 0.012 0.000 1.665 428 c CB 0.836 43.358 42.510 0.021 0.000 2.258 428 c HN 0.550 nan 8.230 nan 0.000 0.493 429 D N 2.617 123.019 120.400 0.004 0.000 2.428 429 D HA 0.497 5.100 4.640 -0.062 0.000 0.221 429 D C 0.875 177.177 176.300 0.004 0.000 1.123 429 D CA 0.295 54.297 54.000 0.004 0.000 0.869 429 D CB 1.471 42.272 40.800 0.000 0.000 1.032 429 D HN 0.701 nan 8.370 nan 0.000 0.506 430 A N 4.190 127.015 122.820 0.007 0.000 1.884 430 A HA -0.204 4.079 4.320 -0.062 0.000 0.219 430 A C 2.217 179.802 177.584 0.001 0.000 1.197 430 A CA 2.147 54.188 52.037 0.006 0.000 0.637 430 A CB -1.089 17.918 19.000 0.012 0.000 0.827 430 A HN 0.699 nan 8.150 nan 0.000 0.450 431 A N -1.168 121.653 122.820 0.002 0.000 2.024 431 A HA -0.091 4.192 4.320 -0.062 0.000 0.220 431 A C 2.237 179.818 177.584 -0.004 0.000 1.164 431 A CA 2.640 54.677 52.037 -0.000 0.000 0.643 431 A CB -0.961 18.039 19.000 0.001 0.000 0.806 431 A HN 0.998 nan 8.150 nan 0.000 0.451 432 T N -7.462 107.089 114.554 -0.005 0.000 3.010 432 T HA 0.186 4.498 4.350 -0.062 0.000 0.257 432 T C 0.633 175.326 174.700 -0.012 0.000 1.020 432 T CA 0.581 62.676 62.100 -0.008 0.000 0.938 432 T CB -0.779 68.085 68.868 -0.006 0.000 1.049 432 T HN 0.762 nan 8.240 nan 0.000 0.522 433 c N 2.257 120.851 118.600 -0.011 0.000 4.356 433 c HA -0.093 4.440 4.570 -0.062 0.000 0.296 433 c C 0.169 174.250 174.090 -0.016 0.000 1.424 433 c CA 0.364 56.683 56.329 -0.016 0.000 2.000 433 c CB -2.236 40.258 42.510 -0.026 0.000 1.262 433 c HN 0.563 nan 8.230 nan 0.000 0.789 434 K N -0.077 120.317 120.400 -0.010 0.000 2.259 434 K HA 0.724 5.007 4.320 -0.062 0.000 0.249 434 K C 0.106 176.702 176.600 -0.007 0.000 0.942 434 K CA -0.549 55.732 56.287 -0.009 0.000 0.816 434 K CB 1.271 33.766 32.500 -0.008 0.000 1.155 434 K HN 0.315 nan 8.250 nan 0.000 0.428 435 L N 2.180 123.397 121.223 -0.009 0.000 2.452 435 L HA 0.212 4.515 4.340 -0.062 0.000 0.267 435 L C 0.740 177.602 176.870 -0.013 0.000 1.188 435 L CA 0.159 54.992 54.840 -0.012 0.000 0.821 435 L CB 0.185 42.231 42.059 -0.021 0.000 1.102 435 L HN 0.598 nan 8.230 nan 0.000 0.470 436 K N 0.845 121.237 120.400 -0.014 0.000 2.480 436 K HA 0.670 4.953 4.320 -0.062 0.000 0.258 436 K C -0.257 176.333 176.600 -0.017 0.000 0.990 436 K CA -0.649 55.630 56.287 -0.012 0.000 0.857 436 K CB 1.865 34.361 32.500 -0.006 0.000 1.384 436 K HN 0.525 nan 8.250 nan 0.000 0.446 437 S N -0.470 115.221 115.700 -0.015 0.000 3.245 437 S HA -0.216 4.217 4.470 -0.062 0.000 0.631 437 S C 0.563 175.147 174.600 -0.026 0.000 2.821 437 S CA 0.981 59.171 58.200 -0.016 0.000 3.266 437 S CB -1.540 61.652 63.200 -0.013 0.000 0.314 437 S HN 1.376 nan 8.310 nan 0.000 1.621 438 G N 1.193 109.976 108.800 -0.028 0.000 3.197 438 G HA2 0.458 4.381 3.960 -0.062 0.000 0.257 438 G HA3 0.458 4.381 3.960 -0.062 0.000 0.257 438 G C -0.350 174.513 174.900 -0.061 0.000 0.835 438 G CA 0.525 45.601 45.100 -0.040 0.000 2.001 438 G HN 0.740 nan 8.290 nan 0.000 0.625 439 S N 0.342 115.999 115.700 -0.071 0.000 2.530 439 S HA 0.226 4.659 4.470 -0.062 0.000 0.322 439 S C 0.856 175.360 174.600 -0.160 0.000 1.085 439 S CA -0.597 57.542 58.200 -0.101 0.000 1.096 439 S CB 1.905 65.065 63.200 -0.066 0.000 0.988 439 S HN 0.584 nan 8.310 nan 0.000 0.466 440 Q N 0.701 120.329 119.800 -0.288 0.000 2.331 440 Q HA 0.093 4.396 4.340 -0.062 0.000 0.203 440 Q C 0.576 176.287 176.000 -0.482 0.000 0.944 440 Q CA 0.485 55.981 55.803 -0.512 0.000 0.892 440 Q CB 0.119 28.234 28.738 -1.037 0.000 0.983 440 Q HN 0.917 nan 8.270 nan 0.000 0.482 441 c N -5.023 113.398 118.600 -0.298 0.000 3.312 441 c HA 0.786 5.319 4.570 -0.062 0.000 0.332 441 c C 0.417 174.489 174.090 -0.030 0.000 1.340 441 c CA -0.625 55.642 56.329 -0.104 0.000 1.265 441 c CB 1.082 43.577 42.510 -0.026 0.000 1.563 441 c HN 0.184 nan 8.230 nan 0.000 0.471 442 G N 0.107 108.935 108.800 0.046 0.000 4.658 442 G HA2 0.541 4.464 3.960 -0.062 0.000 0.279 442 G HA3 0.541 4.464 3.960 -0.062 0.000 0.279 442 G C -0.423 174.570 174.900 0.155 0.000 0.997 442 G CA 0.369 45.508 45.100 0.066 0.000 0.765 442 G HN 1.346 nan 8.290 nan 0.000 0.442 443 H N -0.399 118.690 119.070 0.031 0.000 3.005 443 H HA 0.497 5.015 4.556 -0.063 0.000 0.311 443 H C -0.122 175.236 175.328 0.050 0.000 1.366 443 H CA 0.516 56.588 56.048 0.040 0.000 1.210 443 H CB 1.651 31.429 29.762 0.028 0.000 1.894 443 H HN 1.230 nan 8.280 nan 0.000 0.520 444 G N 2.571 111.030 108.800 -0.569 0.000 2.650 444 G HA2 -0.155 3.768 3.960 -0.062 0.000 0.686 444 G HA3 -0.155 3.768 3.960 -0.062 0.000 0.686 444 G C 0.014 174.845 174.900 -0.114 0.000 1.205 444 G CA 0.044 45.002 45.100 -0.238 0.000 0.781 444 G HN 0.556 nan 8.290 nan 0.000 0.648 445 D N -0.451 119.905 120.400 -0.075 0.000 2.310 445 D HA -0.016 4.587 4.640 -0.062 0.000 0.212 445 D C 1.768 178.072 176.300 0.006 0.000 0.965 445 D CA 1.403 55.383 54.000 -0.033 0.000 0.879 445 D CB 0.030 40.811 40.800 -0.030 0.000 0.921 445 D HN 0.445 nan 8.370 nan 0.000 0.510 446 c N 0.627 119.247 118.600 0.033 0.000 2.470 446 c HA 0.367 4.900 4.570 -0.062 0.000 0.311 446 c C 0.497 174.665 174.090 0.130 0.000 1.387 446 c CA -1.039 55.333 56.329 0.071 0.000 1.783 446 c CB -0.888 41.660 42.510 0.063 0.000 2.416 446 c HN 0.281 nan 8.230 nan 0.000 0.558 447 c N 2.430 121.084 118.600 0.090 0.000 2.346 447 c HA 0.564 5.097 4.570 -0.062 0.000 0.326 447 c C -0.704 173.413 174.090 0.045 0.000 1.224 447 c CA -0.184 56.199 56.329 0.090 0.000 1.408 447 c CB -0.149 42.409 42.510 0.079 0.000 2.089 447 c HN 0.670 nan 8.230 nan 0.000 0.456 448 E N 4.303 124.527 120.200 0.039 0.000 2.218 448 E HA 0.320 4.633 4.350 -0.062 0.000 0.263 448 E C -0.606 176.000 176.600 0.009 0.000 0.879 448 E CA -0.362 56.053 56.400 0.025 0.000 0.762 448 E CB 1.324 31.043 29.700 0.031 0.000 1.166 448 E HN 0.627 nan 8.360 nan 0.000 0.415 449 Q N 1.079 120.883 119.800 0.007 0.000 2.475 449 Q HA -0.254 4.049 4.340 -0.062 0.000 0.280 449 Q C -0.005 175.984 176.000 -0.019 0.000 1.234 449 Q CA 0.968 56.770 55.803 -0.002 0.000 0.873 449 Q CB -2.392 26.345 28.738 -0.001 0.000 1.256 449 Q HN 1.014 nan 8.270 nan 0.000 0.475 450 c N -2.870 115.716 118.600 -0.024 0.000 4.593 450 c HA -0.212 4.321 4.570 -0.062 0.000 0.263 450 c C 0.777 174.791 174.090 -0.126 0.000 1.378 450 c CA 1.460 57.755 56.329 -0.057 0.000 1.666 450 c CB -1.890 40.589 42.510 -0.051 0.000 1.603 450 c HN 0.511 nan 8.230 nan 0.000 0.704 451 K N -1.010 119.324 120.400 -0.109 0.000 2.395 451 K HA 0.698 4.981 4.320 -0.062 0.000 0.247 451 K C -0.195 176.359 176.600 -0.076 0.000 0.973 451 K CA -0.659 55.519 56.287 -0.182 0.000 0.828 451 K CB 1.146 33.587 32.500 -0.098 0.000 1.272 451 K HN 0.188 nan 8.250 nan 0.000 0.439 452 F N 1.264 121.224 119.950 0.016 0.000 2.572 452 F HA -0.001 4.489 4.527 -0.062 0.000 0.370 452 F C 0.960 176.768 175.800 0.015 0.000 1.103 452 F CA -0.129 57.880 58.000 0.016 0.000 1.286 452 F CB 0.627 39.636 39.000 0.015 0.000 1.105 452 F HN 0.350 nan 8.300 nan 0.000 0.583 453 S N 3.026 118.858 115.700 0.220 0.000 2.572 453 S HA 0.067 4.500 4.470 -0.062 0.000 0.279 453 S C 0.009 174.676 174.600 0.111 0.000 1.341 453 S CA -1.015 57.259 58.200 0.123 0.000 1.043 453 S CB 0.556 63.810 63.200 0.090 0.000 0.887 453 S HN 0.492 nan 8.310 nan 0.000 0.516 454 K N 1.113 121.561 120.400 0.079 0.000 2.319 454 K HA 0.150 4.433 4.320 -0.062 0.000 0.265 454 K C 0.097 176.721 176.600 0.040 0.000 1.000 454 K CA -0.427 55.896 56.287 0.059 0.000 0.943 454 K CB 0.162 32.688 32.500 0.043 0.000 0.950 454 K HN 0.572 nan 8.250 nan 0.000 0.485 455 S N 0.771 116.483 115.700 0.021 0.000 2.558 455 S HA 0.255 4.688 4.470 -0.062 0.000 0.293 455 S C 1.181 175.780 174.600 -0.001 0.000 1.292 455 S CA 0.026 58.228 58.200 0.004 0.000 1.063 455 S CB 0.304 63.497 63.200 -0.013 0.000 0.831 455 S HN 1.192 nan 8.310 nan 0.000 0.499 456 G N 1.722 110.521 108.800 -0.001 0.000 2.258 456 G HA2 -0.278 3.645 3.960 -0.062 0.000 0.233 456 G HA3 -0.278 3.645 3.960 -0.062 0.000 0.233 456 G C 0.325 175.250 174.900 0.042 0.000 1.006 456 G CA 0.215 45.281 45.100 -0.056 0.000 0.620 456 G HN 1.875 nan 8.290 nan 0.000 0.511 457 T N -0.073 114.529 114.554 0.081 0.000 2.871 457 T HA 0.410 4.723 4.350 -0.062 0.000 0.296 457 T C 0.280 175.091 174.700 0.187 0.000 0.998 457 T CA 0.612 62.776 62.100 0.107 0.000 1.162 457 T CB 1.675 70.586 68.868 0.071 0.000 0.947 457 T HN 0.546 nan 8.240 nan 0.000 0.536 458 E N 1.602 121.926 120.200 0.207 0.000 2.384 458 E HA 0.179 4.492 4.350 -0.062 0.000 0.266 458 E C 0.710 177.317 176.600 0.011 0.000 1.012 458 E CA -0.564 55.909 56.400 0.121 0.000 0.901 458 E CB 0.309 30.058 29.700 0.083 0.000 0.967 458 E HN 0.949 nan 8.360 nan 0.000 0.435 459 c N 3.259 121.821 118.600 -0.064 0.000 3.730 459 c HA 0.457 4.990 4.570 -0.062 0.000 0.397 459 c C 0.725 174.778 174.090 -0.061 0.000 1.468 459 c CA -0.755 55.549 56.329 -0.042 0.000 1.931 459 c CB -0.261 42.233 42.510 -0.026 0.000 2.773 459 c HN 0.652 nan 8.230 nan 0.000 0.692 460 R N 1.496 121.934 120.500 -0.103 0.000 2.539 460 R HA 0.597 4.900 4.340 -0.062 0.000 0.295 460 R C -0.270 175.974 176.300 -0.092 0.000 1.138 460 R CA -0.013 56.039 56.100 -0.080 0.000 0.936 460 R CB 1.229 31.483 30.300 -0.077 0.000 1.182 460 R HN 0.416 nan 8.270 nan 0.000 0.459 461 A N 2.527 125.314 122.820 -0.054 0.000 2.466 461 A HA 0.147 4.430 4.320 -0.062 0.000 0.238 461 A C 0.158 177.723 177.584 -0.032 0.000 1.074 461 A CA 0.088 52.100 52.037 -0.042 0.000 0.774 461 A CB 0.757 19.745 19.000 -0.021 0.000 1.015 461 A HN 0.677 nan 8.150 nan 0.000 0.498 462 S N 1.715 117.399 115.700 -0.026 0.000 2.505 462 S HA 0.260 4.693 4.470 -0.062 0.000 0.276 462 S C 1.137 175.729 174.600 -0.014 0.000 1.274 462 S CA -0.362 57.828 58.200 -0.016 0.000 1.053 462 S CB -0.115 63.082 63.200 -0.005 0.000 0.919 462 S HN 0.560 nan 8.310 nan 0.000 0.490 463 M N 3.758 123.345 119.600 -0.021 0.000 2.254 463 M HA 0.043 4.486 4.480 -0.062 0.000 0.265 463 M C 0.807 177.083 176.300 -0.039 0.000 1.066 463 M CA 0.529 55.806 55.300 -0.038 0.000 1.123 463 M CB -0.230 32.327 32.600 -0.071 0.000 1.388 463 M HN 0.858 nan 8.290 nan 0.000 0.425 464 S N -1.608 114.072 115.700 -0.034 0.000 2.656 464 S HA 0.100 4.533 4.470 -0.062 0.000 0.265 464 S C 0.201 174.811 174.600 0.017 0.000 1.132 464 S CA -0.652 57.542 58.200 -0.010 0.000 0.819 464 S CB 0.575 63.766 63.200 -0.016 0.000 1.119 464 S HN 0.415 nan 8.310 nan 0.000 0.476 465 E N -0.621 119.607 120.200 0.046 0.000 2.331 465 E HA -0.110 4.203 4.350 -0.062 0.000 0.199 465 E C 1.046 177.748 176.600 0.171 0.000 1.008 465 E CA 1.514 57.970 56.400 0.093 0.000 0.843 465 E CB -0.631 29.115 29.700 0.077 0.000 0.761 465 E HN 0.533 nan 8.360 nan 0.000 0.507 466 c N 1.034 119.694 118.600 0.099 0.000 2.626 466 c HA 0.111 4.644 4.570 -0.062 0.000 0.266 466 c C 0.534 174.614 174.090 -0.017 0.000 1.317 466 c CA -0.171 56.228 56.329 0.117 0.000 1.716 466 c CB -1.101 41.409 42.510 0.000 0.000 1.819 466 c HN 0.375 nan 8.230 nan 0.000 0.578 467 D N 1.262 121.621 120.400 -0.068 0.000 2.420 467 D HA 0.255 4.858 4.640 -0.062 0.000 0.255 467 D C -2.567 173.668 176.300 -0.108 0.000 1.185 467 D CA -1.867 52.079 54.000 -0.090 0.000 0.904 467 D CB 1.336 42.093 40.800 -0.072 0.000 1.102 467 D HN 0.096 nan 8.370 nan 0.000 0.534 468 P HA 0.234 nan 4.420 nan 0.000 0.271 468 P C -0.473 176.774 177.300 -0.088 0.000 1.216 468 P CA -0.477 62.530 63.100 -0.154 0.000 0.776 468 P CB 1.118 32.679 31.700 -0.231 0.000 0.881 469 A N 3.196 125.971 122.820 -0.074 0.000 2.371 469 A HA 0.278 4.561 4.320 -0.062 0.000 0.257 469 A C 0.214 177.596 177.584 -0.336 0.000 1.089 469 A CA -0.074 51.854 52.037 -0.183 0.000 0.794 469 A CB -0.212 18.672 19.000 -0.194 0.000 1.029 469 A HN 0.498 nan 8.150 nan 0.000 0.488 470 E N 0.843 120.821 120.200 -0.369 0.000 2.214 470 E HA 0.554 4.867 4.350 -0.062 0.000 0.274 470 E C -0.595 175.694 176.600 -0.519 0.000 0.977 470 E CA -0.205 56.000 56.400 -0.325 0.000 0.827 470 E CB 1.016 30.619 29.700 -0.162 0.000 1.130 470 E HN 0.672 nan 8.360 nan 0.000 0.394 471 H N -0.152 118.907 119.070 -0.018 0.000 2.797 471 H HA 0.400 4.920 4.556 -0.060 0.000 0.372 471 H C -0.546 174.769 175.328 -0.020 0.000 1.168 471 H CA -0.912 55.128 56.048 -0.014 0.000 1.163 471 H CB 1.087 30.843 29.762 -0.010 0.000 1.778 471 H HN 0.457 nan 8.280 nan 0.000 0.551 472 c N 1.616 120.283 118.600 0.112 0.000 2.644 472 c HA 0.034 4.567 4.570 -0.062 0.000 0.417 472 c C 2.281 176.385 174.090 0.024 0.000 1.304 472 c CA 0.063 56.419 56.329 0.045 0.000 2.035 472 c CB 0.254 42.791 42.510 0.045 0.000 2.673 472 c HN 0.933 nan 8.230 nan 0.000 0.602 473 T N -0.743 113.793 114.554 -0.030 0.000 3.023 473 T HA 0.202 4.515 4.350 -0.062 0.000 0.266 473 T C 1.516 176.171 174.700 -0.076 0.000 1.093 473 T CA 1.321 63.386 62.100 -0.058 0.000 1.129 473 T CB -0.184 68.623 68.868 -0.102 0.000 0.899 473 T HN 1.681 nan 8.240 nan 0.000 0.491 474 G N 0.813 109.562 108.800 -0.085 0.000 2.217 474 G HA2 -0.254 3.669 3.960 -0.062 0.000 0.246 474 G HA3 -0.254 3.669 3.960 -0.062 0.000 0.246 474 G C 0.696 175.489 174.900 -0.178 0.000 0.990 474 G CA 0.398 45.468 45.100 -0.051 0.000 0.627 474 G HN 0.585 nan 8.290 nan 0.000 0.522 475 Q N -0.351 119.203 119.800 -0.410 0.000 2.118 475 Q HA 0.461 4.764 4.340 -0.062 0.000 0.219 475 Q C 0.257 175.499 176.000 -1.264 0.000 0.794 475 Q CA 0.662 56.020 55.803 -0.743 0.000 1.035 475 Q CB 1.268 29.813 28.738 -0.322 0.000 1.177 475 Q HN 0.395 nan 8.270 nan 0.000 0.478 476 S N -0.740 114.328 115.700 -1.054 0.000 2.546 476 S HA 0.279 4.712 4.470 -0.062 0.000 0.274 476 S C 0.558 175.024 174.600 -0.222 0.000 1.121 476 S CA -0.359 57.456 58.200 -0.640 0.000 0.887 476 S CB 1.619 64.662 63.200 -0.261 0.000 1.094 476 S HN 0.176 nan 8.310 nan 0.000 0.474 477 S N 1.846 117.639 115.700 0.155 0.000 2.528 477 S HA 0.237 4.670 4.470 -0.062 0.000 0.219 477 S C 0.113 174.800 174.600 0.144 0.000 0.985 477 S CA -0.070 58.308 58.200 0.296 0.000 0.914 477 S CB -0.217 63.193 63.200 0.351 0.000 0.776 477 S HN 0.675 nan 8.310 nan 0.000 0.526 478 E N 0.583 120.830 120.200 0.079 0.000 2.212 478 E HA 0.361 4.674 4.350 -0.062 0.000 0.270 478 E C -0.946 175.657 176.600 0.005 0.000 0.956 478 E CA -0.858 55.570 56.400 0.047 0.000 0.825 478 E CB 1.486 31.216 29.700 0.050 0.000 1.167 478 E HN 0.220 nan 8.360 nan 0.000 0.400 479 c N 3.775 122.370 118.600 -0.008 0.000 2.527 479 c HA 0.379 4.912 4.570 -0.062 0.000 0.396 479 c C -1.852 172.215 174.090 -0.039 0.000 1.289 479 c CA -1.384 54.929 56.329 -0.027 0.000 2.047 479 c CB -0.382 42.105 42.510 -0.038 0.000 2.568 479 c HN 0.504 nan 8.230 nan 0.000 0.573 480 P HA 0.182 nan 4.420 nan 0.000 0.269 480 P C -0.437 176.819 177.300 -0.074 0.000 1.217 480 P CA 0.090 63.157 63.100 -0.054 0.000 0.783 480 P CB 0.409 32.079 31.700 -0.049 0.000 0.898 481 A N 1.443 124.213 122.820 -0.083 0.000 2.520 481 A HA 0.007 4.289 4.320 -0.062 0.000 0.235 481 A C 0.538 178.033 177.584 -0.149 0.000 1.065 481 A CA 0.000 51.971 52.037 -0.111 0.000 0.764 481 A CB -0.462 18.471 19.000 -0.111 0.000 1.002 481 A HN 0.575 nan 8.150 nan 0.000 0.502 482 D N 1.214 121.496 120.400 -0.196 0.000 2.382 482 D HA 0.307 4.910 4.640 -0.062 0.000 0.259 482 D C -0.348 175.715 176.300 -0.394 0.000 1.224 482 D CA 0.426 54.267 54.000 -0.266 0.000 0.894 482 D CB 0.393 41.014 40.800 -0.298 0.000 1.127 482 D HN 0.147 nan 8.370 nan 0.000 0.487 483 V N 5.328 125.074 119.914 -0.279 0.000 2.532 483 V HA 0.469 4.552 4.120 -0.062 0.000 0.295 483 V C 0.166 176.182 176.094 -0.130 0.000 1.041 483 V CA -0.650 61.503 62.300 -0.245 0.000 0.926 483 V CB 1.247 32.993 31.823 -0.129 0.000 0.992 483 V HN 0.401 nan 8.190 nan 0.000 0.457 484 F N 1.932 121.792 119.950 -0.149 0.000 2.546 484 F HA 0.538 5.004 4.527 -0.101 0.000 0.320 484 F C 0.476 176.193 175.800 -0.138 0.000 1.076 484 F CA -1.207 56.688 58.000 -0.174 0.000 0.928 484 F CB 1.829 40.750 39.000 -0.131 0.000 1.189 484 F HN 0.489 nan 8.300 nan 0.000 0.465 485 H N 1.406 120.561 119.070 0.143 0.000 2.679 485 H HA 0.149 4.667 4.556 -0.064 0.000 0.369 485 H C -0.340 175.002 175.328 0.024 0.000 1.178 485 H CA -0.234 55.850 56.048 0.059 0.000 1.419 485 H CB 0.789 30.570 29.762 0.033 0.000 1.458 485 H HN 0.386 nan 8.280 nan 0.000 0.605 486 K N 1.850 122.339 120.400 0.148 0.000 2.489 486 K HA -0.030 4.253 4.320 -0.062 0.000 0.278 486 K C 0.262 176.830 176.600 -0.053 0.000 1.000 486 K CA 0.253 56.560 56.287 0.034 0.000 1.012 486 K CB 0.277 32.797 32.500 0.032 0.000 0.903 486 K HN 0.530 nan 8.250 nan 0.000 0.485 487 N N 0.683 119.250 118.700 -0.222 0.000 2.454 487 N HA -0.003 4.700 4.740 -0.062 0.000 0.254 487 N C 0.971 176.233 175.510 -0.413 0.000 1.228 487 N CA 0.717 53.444 53.050 -0.540 0.000 0.900 487 N CB 0.552 38.301 38.487 -1.231 0.000 1.089 487 N HN 0.810 nan 8.380 nan 0.000 0.449 488 G N 0.585 109.291 108.800 -0.156 0.000 2.213 488 G HA2 -0.306 3.617 3.960 -0.062 0.000 0.236 488 G HA3 -0.306 3.617 3.960 -0.062 0.000 0.236 488 G C 0.095 175.115 174.900 0.200 0.000 0.991 488 G CA -0.210 44.995 45.100 0.175 0.000 0.629 488 G HN 0.651 nan 8.290 nan 0.000 0.517 489 Q N 1.607 121.493 119.800 0.143 0.000 2.313 489 Q HA 0.441 4.744 4.340 -0.062 0.000 0.266 489 Q C -2.316 173.816 176.000 0.220 0.000 0.989 489 Q CA -1.508 54.380 55.803 0.141 0.000 0.890 489 Q CB 0.826 29.596 28.738 0.053 0.000 1.200 489 Q HN 0.227 nan 8.270 nan 0.000 0.396 490 P HA -0.011 nan 4.420 nan 0.000 0.268 490 P C -1.074 176.232 177.300 0.010 0.000 1.204 490 P CA -0.184 62.968 63.100 0.087 0.000 0.768 490 P CB 0.406 32.146 31.700 0.067 0.000 0.842 491 c N 1.168 119.738 118.600 -0.051 0.000 3.291 491 c HA 0.581 5.113 4.570 -0.062 0.000 0.316 491 c C 0.063 174.148 174.090 -0.008 0.000 1.391 491 c CA -1.267 55.058 56.329 -0.007 0.000 1.394 491 c CB 0.144 42.669 42.510 0.025 0.000 1.744 491 c HN 0.582 nan 8.230 nan 0.000 0.461 492 L N 1.231 122.472 121.223 0.028 0.000 3.677 492 L HA -0.173 4.130 4.340 -0.062 0.000 0.464 492 L C -0.172 176.755 176.870 0.095 0.000 1.278 492 L CA 1.188 56.060 54.840 0.053 0.000 0.806 492 L CB -1.705 40.383 42.059 0.047 0.000 1.610 492 L HN 1.013 nan 8.230 nan 0.000 0.867 493 D N 0.043 120.483 120.400 0.067 0.000 2.697 493 D HA -0.234 4.369 4.640 -0.062 0.000 0.235 493 D C 0.871 177.227 176.300 0.092 0.000 1.167 493 D CA 1.444 55.494 54.000 0.084 0.000 0.656 493 D CB -0.905 39.960 40.800 0.109 0.000 1.025 493 D HN 0.830 nan 8.370 nan 0.000 0.419 494 N N -1.728 116.960 118.700 -0.020 0.000 2.776 494 N HA -0.276 4.427 4.740 -0.062 0.000 0.250 494 N C -0.015 175.314 175.510 -0.302 0.000 1.112 494 N CA 0.967 53.916 53.050 -0.170 0.000 0.733 494 N CB -1.376 37.018 38.487 -0.155 0.000 1.097 494 N HN 0.508 nan 8.380 nan 0.000 0.558 495 Y N -1.425 118.761 120.300 -0.190 0.000 2.449 495 Y HA 0.461 4.973 4.550 -0.065 0.000 0.254 495 Y C 1.694 177.460 175.900 -0.224 0.000 1.140 495 Y CA 0.808 58.805 58.100 -0.171 0.000 1.272 495 Y CB 0.895 39.286 38.460 -0.114 0.000 1.114 495 Y HN 0.256 nan 8.280 nan 0.000 0.525 496 G N -1.885 106.780 108.800 -0.226 0.000 2.721 496 G HA2 0.504 4.427 3.960 -0.062 0.000 0.296 496 G HA3 0.504 4.427 3.960 -0.062 0.000 0.296 496 G C -2.206 172.403 174.900 -0.486 0.000 1.383 496 G CA -0.643 44.300 45.100 -0.261 0.000 0.788 496 G HN -0.091 nan 8.290 nan 0.000 0.500 497 Y N -1.060 119.281 120.300 0.069 0.000 2.492 497 Y HA 0.425 4.934 4.550 -0.068 0.000 0.346 497 Y C 0.522 176.475 175.900 0.088 0.000 0.997 497 Y CA -0.887 57.262 58.100 0.083 0.000 1.025 497 Y CB 1.928 40.462 38.460 0.124 0.000 1.263 497 Y HN 0.624 nan 8.280 nan 0.000 0.454 498 c N 2.610 121.332 118.600 0.205 0.000 2.634 498 c HA 0.058 4.591 4.570 -0.062 0.000 0.417 498 c C -0.324 173.817 174.090 0.086 0.000 1.334 498 c CA 0.167 56.557 56.329 0.101 0.000 1.829 498 c CB -1.410 41.129 42.510 0.048 0.000 2.665 498 c HN 0.701 nan 8.230 nan 0.000 0.614 499 Y N 3.303 123.549 120.300 -0.089 0.000 2.307 499 Y HA 0.285 4.870 4.550 0.058 0.000 0.323 499 Y C 0.037 175.841 175.900 -0.161 0.000 1.100 499 Y CA -0.646 57.386 58.100 -0.114 0.000 1.140 499 Y CB 0.325 38.790 38.460 0.007 0.000 1.159 499 Y HN 0.836 nan 8.280 nan 0.000 0.436 500 N N 4.417 122.717 118.700 -0.667 0.000 2.689 500 N HA -0.205 4.498 4.740 -0.062 0.000 0.263 500 N C 1.059 176.000 175.510 -0.947 0.000 0.987 500 N CA 1.941 54.624 53.050 -0.611 0.000 0.782 500 N CB -1.027 37.094 38.487 -0.610 0.000 0.903 500 N HN 1.412 nan 8.380 nan 0.000 0.547 501 G N -1.605 106.603 108.800 -0.985 0.000 2.184 501 G HA2 -0.347 3.576 3.960 -0.062 0.000 0.264 501 G HA3 -0.347 3.576 3.960 -0.062 0.000 0.264 501 G C 0.121 174.727 174.900 -0.489 0.000 0.975 501 G CA 0.582 45.026 45.100 -1.092 0.000 0.642 501 G HN 0.623 nan 8.290 nan 0.000 0.536 502 N N -1.322 117.207 118.700 -0.285 0.000 2.577 502 N HA 0.569 5.271 4.740 -0.062 0.000 0.285 502 N C -0.938 174.572 175.510 0.000 0.000 1.309 502 N CA 0.057 53.045 53.050 -0.105 0.000 0.798 502 N CB 1.763 40.214 38.487 -0.059 0.000 1.463 502 N HN 0.257 nan 8.380 nan 0.000 0.518 503 c N 3.012 121.636 118.600 0.040 0.000 3.003 503 c HA 0.389 4.921 4.570 -0.062 0.000 0.241 503 c C -2.415 171.719 174.090 0.072 0.000 1.224 503 c CA -1.517 54.851 56.329 0.065 0.000 1.560 503 c CB -0.953 41.588 42.510 0.052 0.000 1.768 503 c HN 0.430 nan 8.230 nan 0.000 0.440 504 P HA 0.298 nan 4.420 nan 0.000 0.271 504 P C -0.584 176.738 177.300 0.037 0.000 1.233 504 P CA 0.580 63.718 63.100 0.064 0.000 0.764 504 P CB 0.521 32.255 31.700 0.057 0.000 0.825 505 I N -0.387 120.187 120.570 0.007 0.000 2.828 505 I HA 0.353 4.486 4.170 -0.062 0.000 0.302 505 I C 1.398 177.540 176.117 0.043 0.000 1.101 505 I CA -1.552 59.746 61.300 -0.003 0.000 1.031 505 I CB 1.970 39.923 38.000 -0.079 0.000 1.231 505 I HN 0.049 nan 8.210 nan 0.000 0.427 506 M N 1.576 121.236 119.600 0.100 0.000 2.149 506 M HA -0.163 4.280 4.480 -0.062 0.000 0.261 506 M C 1.898 178.337 176.300 0.231 0.000 1.064 506 M CA 2.126 57.524 55.300 0.163 0.000 1.102 506 M CB -0.480 32.241 32.600 0.202 0.000 1.369 506 M HN 0.851 nan 8.290 nan 0.000 0.408 507 Y N 0.905 121.258 120.300 0.088 0.000 2.097 507 Y HA -0.289 4.224 4.550 -0.061 0.000 0.282 507 Y C 2.117 178.158 175.900 0.234 0.000 1.152 507 Y CA 1.862 60.052 58.100 0.150 0.000 1.136 507 Y CB -1.099 37.407 38.460 0.077 0.000 0.975 507 Y HN 0.329 nan 8.280 nan 0.000 0.498 508 H N -0.780 118.216 119.070 -0.123 0.000 2.421 508 H HA -0.151 4.366 4.556 -0.065 0.000 0.298 508 H C 2.148 177.434 175.328 -0.069 0.000 1.087 508 H CA 1.035 56.953 56.048 -0.216 0.000 1.330 508 H CB 0.089 29.768 29.762 -0.138 0.000 1.388 508 H HN 0.499 nan 8.280 nan 0.000 0.526 509 Q N -0.144 119.714 119.800 0.096 0.000 2.119 509 Q HA -0.131 4.172 4.340 -0.062 0.000 0.201 509 Q C 2.559 178.530 176.000 -0.049 0.000 0.972 509 Q CA 1.283 57.086 55.803 -0.000 0.000 0.847 509 Q CB 0.024 28.764 28.738 0.003 0.000 0.903 509 Q HN 0.455 nan 8.270 nan 0.000 0.433 510 c N -0.273 118.370 118.600 0.071 0.000 2.429 510 c HA -0.166 4.367 4.570 -0.062 0.000 0.277 510 c C 2.476 176.592 174.090 0.043 0.000 1.262 510 c CA 0.645 57.051 56.329 0.128 0.000 1.733 510 c CB -0.932 41.748 42.510 0.282 0.000 2.010 510 c HN 0.567 nan 8.230 nan 0.000 0.483 511 Y N 2.426 122.671 120.300 -0.092 0.000 2.145 511 Y HA -0.189 4.322 4.550 -0.065 0.000 0.286 511 Y C 2.105 177.896 175.900 -0.181 0.000 1.145 511 Y CA 2.122 60.130 58.100 -0.154 0.000 1.148 511 Y CB -0.602 37.688 38.460 -0.283 0.000 0.981 511 Y HN 0.321 nan 8.280 nan 0.000 0.507 512 D N 0.202 120.431 120.400 -0.285 0.000 2.178 512 D HA -0.172 4.430 4.640 -0.062 0.000 0.201 512 D C 2.216 178.222 176.300 -0.490 0.000 0.980 512 D CA 1.638 55.403 54.000 -0.392 0.000 0.842 512 D CB -0.282 40.388 40.800 -0.217 0.000 0.948 512 D HN 0.433 nan 8.370 nan 0.000 0.472 513 L N -1.273 119.604 121.223 -0.577 0.000 2.127 513 L HA 0.017 4.320 4.340 -0.062 0.000 0.203 513 L C 1.640 178.026 176.870 -0.807 0.000 1.080 513 L CA 0.782 55.093 54.840 -0.882 0.000 0.768 513 L CB -0.101 41.144 42.059 -1.358 0.000 0.924 513 L HN -0.037 nan 8.230 nan 0.000 0.444 514 F N -1.058 118.782 119.950 -0.183 0.000 2.728 514 F HA 0.444 4.936 4.527 -0.058 0.000 0.314 514 F C 1.339 177.023 175.800 -0.193 0.000 1.094 514 F CA 0.099 58.015 58.000 -0.140 0.000 1.217 514 F CB 0.473 39.426 39.000 -0.079 0.000 1.056 514 F HN 0.096 nan 8.300 nan 0.000 0.577 515 G N 1.248 109.915 108.800 -0.222 0.000 2.615 515 G HA2 0.044 3.967 3.960 -0.062 0.000 0.218 515 G HA3 0.044 3.967 3.960 -0.062 0.000 0.218 515 G C -0.203 174.668 174.900 -0.047 0.000 1.339 515 G CA -0.824 44.105 45.100 -0.286 0.000 0.884 515 G HN 0.536 nan 8.290 nan 0.000 0.559 516 A N -0.532 122.332 122.820 0.073 0.000 2.406 516 A HA 0.509 4.792 4.320 -0.062 0.000 0.243 516 A C 1.221 178.815 177.584 0.016 0.000 1.082 516 A CA 1.447 53.568 52.037 0.140 0.000 0.786 516 A CB -0.157 18.925 19.000 0.138 0.000 1.029 516 A HN 1.860 nan 8.150 nan 0.000 0.495 517 D N -1.612 118.763 120.400 -0.041 0.000 3.012 517 D HA -0.140 4.463 4.640 -0.062 0.000 0.222 517 D C -0.468 175.588 176.300 -0.406 0.000 1.167 517 D CA 1.368 55.288 54.000 -0.132 0.000 0.854 517 D CB -1.910 38.910 40.800 0.033 0.000 1.107 517 D HN 0.351 nan 8.370 nan 0.000 0.421 518 V N 0.877 120.440 119.914 -0.585 0.000 2.444 518 V HA 0.539 4.622 4.120 -0.062 0.000 0.294 518 V C -0.105 175.681 176.094 -0.512 0.000 1.022 518 V CA -0.680 61.386 62.300 -0.390 0.000 0.850 518 V CB 1.449 33.255 31.823 -0.030 0.000 0.992 518 V HN 0.025 nan 8.190 nan 0.000 0.426 519 Y N 0.500 120.936 120.300 0.227 0.000 2.693 519 Y HA 0.480 4.992 4.550 -0.063 0.000 0.331 519 Y C 0.497 176.536 175.900 0.232 0.000 1.092 519 Y CA -1.247 57.006 58.100 0.255 0.000 1.131 519 Y CB 0.897 39.441 38.460 0.139 0.000 1.318 519 Y HN 0.571 nan 8.280 nan 0.000 0.510 520 E N 1.238 121.692 120.200 0.423 0.000 2.465 520 E HA 0.287 4.600 4.350 -0.062 0.000 0.260 520 E C -0.411 176.384 176.600 0.326 0.000 0.980 520 E CA -0.152 56.468 56.400 0.366 0.000 0.927 520 E CB 0.593 30.489 29.700 0.327 0.000 0.934 520 E HN 0.676 nan 8.360 nan 0.000 0.459 521 A N 4.696 127.715 122.820 0.332 0.000 2.280 521 A HA 0.139 4.422 4.320 -0.062 0.000 0.268 521 A C 0.039 177.807 177.584 0.308 0.000 1.111 521 A CA -0.488 51.695 52.037 0.243 0.000 0.814 521 A CB 0.363 19.431 19.000 0.114 0.000 1.093 521 A HN 0.713 nan 8.150 nan 0.000 0.498 522 E N 0.191 120.508 120.200 0.195 0.000 2.404 522 E HA 0.023 4.336 4.350 -0.062 0.000 0.261 522 E C 0.228 176.988 176.600 0.267 0.000 1.074 522 E CA -0.218 56.286 56.400 0.174 0.000 0.917 522 E CB 0.402 30.157 29.700 0.092 0.000 0.965 522 E HN 0.557 nan 8.360 nan 0.000 0.433 523 D N 0.995 121.521 120.400 0.209 0.000 2.149 523 D HA -0.191 4.412 4.640 -0.062 0.000 0.194 523 D C 1.802 178.238 176.300 0.227 0.000 1.001 523 D CA 2.018 56.149 54.000 0.219 0.000 0.849 523 D CB -0.286 40.555 40.800 0.068 0.000 0.939 523 D HN 0.483 nan 8.370 nan 0.000 0.449 524 S N -0.143 115.621 115.700 0.107 0.000 2.402 524 S HA -0.222 4.211 4.470 -0.062 0.000 0.233 524 S C 2.334 176.913 174.600 -0.035 0.000 1.030 524 S CA 1.219 59.440 58.200 0.035 0.000 1.003 524 S CB -0.959 62.245 63.200 0.007 0.000 0.813 524 S HN 0.346 nan 8.310 nan 0.000 0.477 525 c N 0.809 119.364 118.600 -0.075 0.000 2.425 525 c HA 0.088 4.620 4.570 -0.062 0.000 0.277 525 c C 2.247 175.876 174.090 -0.768 0.000 1.280 525 c CA 0.398 56.482 56.329 -0.407 0.000 1.744 525 c CB -1.877 40.375 42.510 -0.430 0.000 1.989 525 c HN 0.631 nan 8.230 nan 0.000 0.491 526 F N 1.176 120.920 119.950 -0.343 0.000 2.546 526 F HA -0.051 4.438 4.527 -0.064 0.000 0.298 526 F C 2.254 177.967 175.800 -0.144 0.000 1.120 526 F CA 0.835 58.718 58.000 -0.195 0.000 1.456 526 F CB -0.598 38.427 39.000 0.043 0.000 1.088 526 F HN 0.219 nan 8.300 nan 0.000 0.572 527 E N 0.517 120.714 120.200 -0.005 0.000 2.204 527 E HA -0.152 4.161 4.350 -0.062 0.000 0.195 527 E C 2.098 178.669 176.600 -0.048 0.000 0.990 527 E CA 0.656 57.053 56.400 -0.006 0.000 0.821 527 E CB -0.353 29.335 29.700 -0.019 0.000 0.750 527 E HN 0.459 nan 8.360 nan 0.000 0.477 528 R N 0.405 120.815 120.500 -0.150 0.000 2.249 528 R HA -0.060 4.243 4.340 -0.062 0.000 0.230 528 R C 1.641 177.924 176.300 -0.029 0.000 1.121 528 R CA 0.937 56.974 56.100 -0.106 0.000 0.997 528 R CB -0.388 29.827 30.300 -0.142 0.000 0.867 528 R HN 0.275 nan 8.270 nan 0.000 0.465 529 N N 0.704 119.433 118.700 0.048 0.000 2.550 529 N HA -0.114 4.589 4.740 -0.062 0.000 0.186 529 N C 1.122 176.653 175.510 0.035 0.000 1.110 529 N CA 0.357 53.453 53.050 0.078 0.000 0.912 529 N CB 0.161 38.748 38.487 0.168 0.000 0.968 529 N HN 0.344 nan 8.380 nan 0.000 0.448 530 Q N 0.216 120.027 119.800 0.017 0.000 2.424 530 Q HA 0.048 4.351 4.340 -0.062 0.000 0.204 530 Q C 1.265 177.262 176.000 -0.006 0.000 0.933 530 Q CA 0.436 56.248 55.803 0.015 0.000 0.929 530 Q CB 0.281 29.027 28.738 0.013 0.000 1.037 530 Q HN 0.302 nan 8.270 nan 0.000 0.511 531 K N 0.212 120.587 120.400 -0.042 0.000 2.097 531 K HA -0.088 4.195 4.320 -0.062 0.000 0.206 531 K C 1.227 177.800 176.600 -0.045 0.000 1.049 531 K CA 0.978 57.225 56.287 -0.066 0.000 0.933 531 K CB -0.109 32.303 32.500 -0.147 0.000 0.717 531 K HN 0.359 nan 8.250 nan 0.000 0.442 532 G N 2.286 111.072 108.800 -0.022 0.000 2.160 532 G HA2 -0.281 3.642 3.960 -0.062 0.000 0.251 532 G HA3 -0.281 3.642 3.960 -0.062 0.000 0.251 532 G C -0.042 174.856 174.900 -0.003 0.000 1.008 532 G CA 0.549 45.666 45.100 0.028 0.000 0.724 532 G HN 0.474 nan 8.290 nan 0.000 0.514 533 N N -0.069 118.577 118.700 -0.089 0.000 2.452 533 N HA 0.389 5.092 4.740 -0.062 0.000 0.296 533 N C 1.596 177.074 175.510 -0.052 0.000 1.304 533 N CA -0.019 52.973 53.050 -0.098 0.000 0.956 533 N CB -0.457 37.916 38.487 -0.190 0.000 1.106 533 N HN 0.599 nan 8.380 nan 0.000 0.555 534 Y N -1.401 118.819 120.300 -0.133 0.000 2.315 534 Y HA -0.116 4.397 4.550 -0.062 0.000 0.288 534 Y C 1.693 177.604 175.900 0.019 0.000 1.154 534 Y CA 1.375 59.423 58.100 -0.086 0.000 1.229 534 Y CB -0.840 37.507 38.460 -0.189 0.000 0.980 534 Y HN 0.608 nan 8.280 nan 0.000 0.540 535 Y N -0.836 119.124 120.300 -0.566 0.000 2.526 535 Y HA 0.583 5.094 4.550 -0.064 0.000 0.265 535 Y C 1.224 176.961 175.900 -0.272 0.000 1.092 535 Y CA -0.759 57.110 58.100 -0.385 0.000 1.277 535 Y CB -0.329 37.693 38.460 -0.730 0.000 1.228 535 Y HN -0.032 nan 8.280 nan 0.000 0.507 536 G N 1.719 110.085 108.800 -0.723 0.000 2.696 536 G HA2 0.464 4.387 3.960 -0.062 0.000 0.329 536 G HA3 0.464 4.387 3.960 -0.062 0.000 0.329 536 G C -1.336 173.506 174.900 -0.097 0.000 0.973 536 G CA -0.193 44.689 45.100 -0.364 0.000 1.257 536 G HN 0.504 nan 8.290 nan 0.000 0.456 537 Y N -1.602 118.682 120.300 -0.027 0.000 2.764 537 Y HA 0.563 5.074 4.550 -0.066 0.000 0.331 537 Y C 0.105 176.024 175.900 0.032 0.000 1.280 537 Y CA -1.371 56.726 58.100 -0.004 0.000 1.065 537 Y CB 0.581 39.036 38.460 -0.009 0.000 1.319 537 Y HN 0.074 nan 8.280 nan 0.000 0.453 538 c N 0.251 118.987 118.600 0.226 0.000 2.689 538 c HA 0.481 5.014 4.570 -0.062 0.000 0.336 538 c C 0.361 174.558 174.090 0.178 0.000 1.304 538 c CA 0.846 57.237 56.329 0.104 0.000 1.860 538 c CB -0.397 42.116 42.510 0.005 0.000 2.405 538 c HN 0.872 nan 8.230 nan 0.000 0.557 539 R N -0.545 120.131 120.500 0.293 0.000 2.764 539 R HA 0.397 4.700 4.340 -0.062 0.000 0.276 539 R C -2.055 174.312 176.300 0.112 0.000 1.021 539 R CA -0.736 55.490 56.100 0.210 0.000 0.870 539 R CB 0.665 31.002 30.300 0.062 0.000 1.293 539 R HN -0.020 nan 8.270 nan 0.000 0.469 540 K N 0.469 120.897 120.400 0.046 0.000 2.259 540 K HA 0.378 4.661 4.320 -0.062 0.000 0.252 540 K C -1.209 175.389 176.600 -0.003 0.000 0.936 540 K CA -0.755 55.515 56.287 -0.029 0.000 0.810 540 K CB 2.345 34.814 32.500 -0.051 0.000 1.143 540 K HN 0.458 nan 8.250 nan 0.000 0.427 541 E N 1.662 121.855 120.200 -0.011 0.000 2.241 541 E HA 0.123 4.436 4.350 -0.062 0.000 0.263 541 E C -0.905 175.695 176.600 0.000 0.000 0.882 541 E CA -0.447 55.956 56.400 0.005 0.000 0.769 541 E CB 1.396 31.105 29.700 0.014 0.000 1.185 541 E HN 0.699 nan 8.360 nan 0.000 0.415 542 N N 2.669 121.373 118.700 0.007 0.000 2.727 542 N HA -0.308 4.395 4.740 -0.062 0.000 0.249 542 N C 0.693 176.205 175.510 0.002 0.000 1.048 542 N CA 0.473 53.529 53.050 0.009 0.000 0.714 542 N CB -0.559 37.936 38.487 0.013 0.000 0.959 542 N HN 0.980 nan 8.380 nan 0.000 0.544 543 G N -1.196 107.600 108.800 -0.007 0.000 2.234 543 G HA2 -0.324 3.599 3.960 -0.062 0.000 0.260 543 G HA3 -0.324 3.599 3.960 -0.062 0.000 0.260 543 G C -0.041 174.833 174.900 -0.043 0.000 0.987 543 G CA 0.492 45.583 45.100 -0.017 0.000 0.625 543 G HN 0.573 nan 8.290 nan 0.000 0.532 544 N N 0.936 119.610 118.700 -0.043 0.000 2.529 544 N HA 0.399 5.102 4.740 -0.062 0.000 0.278 544 N C 0.002 175.439 175.510 -0.121 0.000 1.146 544 N CA 0.041 53.053 53.050 -0.063 0.000 0.980 544 N CB 0.870 39.337 38.487 -0.033 0.000 1.124 544 N HN 0.366 nan 8.380 nan 0.000 0.458 545 K N 1.712 122.000 120.400 -0.187 0.000 2.276 545 K HA 0.363 4.646 4.320 -0.062 0.000 0.285 545 K C -0.277 176.256 176.600 -0.112 0.000 1.062 545 K CA -0.323 55.759 56.287 -0.341 0.000 0.918 545 K CB 0.658 32.813 32.500 -0.574 0.000 1.055 545 K HN 0.395 nan 8.250 nan 0.000 0.477 546 I N 6.213 126.771 120.570 -0.020 0.000 2.315 546 I HA 0.185 4.318 4.170 -0.062 0.000 0.291 546 I C -1.861 174.323 176.117 0.113 0.000 1.006 546 I CA -2.404 58.924 61.300 0.048 0.000 1.265 546 I CB 1.001 39.026 38.000 0.042 0.000 1.387 546 I HN 0.441 nan 8.210 nan 0.000 0.475 547 P HA -0.007 nan 4.420 nan 0.000 0.269 547 P C -0.616 176.725 177.300 0.068 0.000 1.215 547 P CA -0.290 62.858 63.100 0.081 0.000 0.780 547 P CB 0.555 32.282 31.700 0.045 0.000 0.898 548 c N 2.062 120.700 118.600 0.063 0.000 2.593 548 c HA 0.467 5.000 4.570 -0.062 0.000 0.409 548 c C 1.432 175.551 174.090 0.048 0.000 1.304 548 c CA -0.175 56.183 56.329 0.049 0.000 2.007 548 c CB -0.136 42.409 42.510 0.057 0.000 2.614 548 c HN 0.637 nan 8.230 nan 0.000 0.585 549 A N 4.893 127.745 122.820 0.053 0.000 2.386 549 A HA 0.356 4.639 4.320 -0.062 0.000 0.246 549 A C -1.223 176.388 177.584 0.046 0.000 1.089 549 A CA -0.689 51.380 52.037 0.053 0.000 0.790 549 A CB -0.296 18.746 19.000 0.070 0.000 1.042 549 A HN 0.702 nan 8.150 nan 0.000 0.497 550 P HA -0.193 nan 4.420 nan 0.000 0.217 550 P C 1.154 178.470 177.300 0.027 0.000 1.148 550 P CA 1.648 64.766 63.100 0.030 0.000 0.828 550 P CB 0.139 31.852 31.700 0.021 0.000 0.783 551 E N -0.948 119.270 120.200 0.029 0.000 2.427 551 E HA -0.113 4.200 4.350 -0.062 0.000 0.196 551 E C 0.406 177.023 176.600 0.027 0.000 1.028 551 E CA 1.008 57.421 56.400 0.022 0.000 0.864 551 E CB -0.630 29.083 29.700 0.022 0.000 0.813 551 E HN 0.278 nan 8.360 nan 0.000 0.514 552 D N 1.262 121.688 120.400 0.043 0.000 2.398 552 D HA 0.013 4.616 4.640 -0.062 0.000 0.210 552 D C 1.972 178.295 176.300 0.039 0.000 1.094 552 D CA 0.480 54.505 54.000 0.041 0.000 0.839 552 D CB 0.795 41.624 40.800 0.049 0.000 0.963 552 D HN 0.170 nan 8.370 nan 0.000 0.506 553 V N -0.408 119.538 119.914 0.052 0.000 2.380 553 V HA -0.218 3.865 4.120 -0.062 0.000 0.251 553 V C 1.803 177.992 176.094 0.158 0.000 1.063 553 V CA 1.234 63.602 62.300 0.115 0.000 1.055 553 V CB -0.597 31.303 31.823 0.128 0.000 0.657 553 V HN -0.032 nan 8.190 nan 0.000 0.455 554 K N -0.328 120.058 120.400 -0.024 0.000 2.555 554 K HA 0.130 4.413 4.320 -0.062 0.000 0.193 554 K C 1.226 177.828 176.600 0.004 0.000 1.032 554 K CA 1.005 57.182 56.287 -0.183 0.000 1.004 554 K CB -0.440 31.861 32.500 -0.333 0.000 0.804 554 K HN 0.677 nan 8.250 nan 0.000 0.496 555 c N -0.366 118.266 118.600 0.053 0.000 3.125 555 c HA 0.289 4.822 4.570 -0.062 0.000 0.284 555 c C 1.488 175.604 174.090 0.043 0.000 1.386 555 c CA -0.797 55.555 56.329 0.039 0.000 1.763 555 c CB -0.283 42.229 42.510 0.003 0.000 2.377 555 c HN 0.437 nan 8.230 nan 0.000 0.620 556 G N 0.620 109.472 108.800 0.087 0.000 3.365 556 G HA2 0.395 4.318 3.960 -0.062 0.000 0.185 556 G HA3 0.395 4.318 3.960 -0.062 0.000 0.185 556 G C -0.122 174.756 174.900 -0.037 0.000 1.565 556 G CA -0.283 44.820 45.100 0.005 0.000 0.984 556 G HN 0.309 nan 8.290 nan 0.000 0.604 557 R N -0.403 120.025 120.500 -0.120 0.000 2.590 557 R HA 0.332 4.635 4.340 -0.062 0.000 0.274 557 R C -0.365 175.783 176.300 -0.254 0.000 1.061 557 R CA -0.413 55.541 56.100 -0.243 0.000 1.081 557 R CB 0.343 30.451 30.300 -0.320 0.000 0.984 557 R HN 0.282 nan 8.270 nan 0.000 0.448 558 L N 4.999 126.061 121.223 -0.267 0.000 2.326 558 L HA 0.366 4.669 4.340 -0.062 0.000 0.278 558 L C -1.444 175.109 176.870 -0.528 0.000 1.092 558 L CA 0.021 54.775 54.840 -0.143 0.000 0.810 558 L CB 0.552 42.614 42.059 0.004 0.000 1.153 558 L HN 0.608 nan 8.230 nan 0.000 0.439 559 Y N 3.480 123.573 120.300 -0.346 0.000 2.376 559 Y HA 0.584 5.098 4.550 -0.060 0.000 0.340 559 Y C -0.021 175.807 175.900 -0.120 0.000 0.965 559 Y CA -0.514 57.364 58.100 -0.370 0.000 1.078 559 Y CB 1.727 39.737 38.460 -0.750 0.000 1.193 559 Y HN 0.585 nan 8.280 nan 0.000 0.452 560 c N 2.343 120.998 118.600 0.092 0.000 2.614 560 c HA 0.486 5.019 4.570 -0.062 0.000 0.320 560 c C -0.282 173.830 174.090 0.037 0.000 1.200 560 c CA -1.550 54.860 56.329 0.135 0.000 1.700 560 c CB 1.656 44.307 42.510 0.234 0.000 2.275 560 c HN 0.767 nan 8.230 nan 0.000 0.492 561 K N 1.725 122.184 120.400 0.098 0.000 2.262 561 K HA 0.244 4.527 4.320 -0.062 0.000 0.282 561 K C -0.911 175.706 176.600 0.028 0.000 1.066 561 K CA 0.063 56.393 56.287 0.072 0.000 0.901 561 K CB 0.413 33.004 32.500 0.151 0.000 1.089 561 K HN 0.763 nan 8.250 nan 0.000 0.476 562 D N 3.632 124.002 120.400 -0.049 0.000 2.359 562 D HA 0.152 4.755 4.640 -0.062 0.000 0.230 562 D C -0.520 175.767 176.300 -0.021 0.000 1.118 562 D CA -0.271 53.681 54.000 -0.081 0.000 0.844 562 D CB 0.655 41.352 40.800 -0.173 0.000 1.059 562 D HN 0.472 nan 8.370 nan 0.000 0.493 563 N N 2.098 120.807 118.700 0.014 0.000 2.351 563 N HA 0.033 4.736 4.740 -0.062 0.000 0.254 563 N C -0.087 175.445 175.510 0.037 0.000 1.241 563 N CA -0.208 52.871 53.050 0.048 0.000 0.883 563 N CB 0.703 39.262 38.487 0.121 0.000 1.202 563 N HN 0.408 nan 8.380 nan 0.000 0.512 564 S N 0.652 116.354 115.700 0.004 0.000 2.596 564 S HA 0.357 4.790 4.470 -0.062 0.000 0.260 564 S C -2.567 172.040 174.600 0.011 0.000 1.336 564 S CA -0.870 57.335 58.200 0.008 0.000 0.993 564 S CB 0.163 63.359 63.200 -0.006 0.000 0.923 564 S HN -0.062 nan 8.310 nan 0.000 0.567 565 P HA 0.159 nan 4.420 nan 0.000 0.257 565 P C 0.944 178.247 177.300 0.004 0.000 1.162 565 P CA 1.767 64.874 63.100 0.012 0.000 0.762 565 P CB -0.349 31.359 31.700 0.012 0.000 0.753 566 G N 1.590 110.393 108.800 0.005 0.000 2.187 566 G HA2 -0.232 3.691 3.960 -0.062 0.000 0.261 566 G HA3 -0.232 3.691 3.960 -0.062 0.000 0.261 566 G C -0.021 174.875 174.900 -0.007 0.000 1.000 566 G CA -0.161 44.938 45.100 -0.000 0.000 0.718 566 G HN 0.528 nan 8.290 nan 0.000 0.519 567 Q N -0.292 119.503 119.800 -0.009 0.000 2.348 567 Q HA 0.563 4.866 4.340 -0.062 0.000 0.271 567 Q C -0.249 175.741 176.000 -0.016 0.000 1.067 567 Q CA -0.719 55.072 55.803 -0.021 0.000 0.839 567 Q CB 1.762 30.479 28.738 -0.036 0.000 1.354 567 Q HN 0.442 nan 8.270 nan 0.000 0.447 568 N N 1.788 120.473 118.700 -0.025 0.000 2.751 568 N HA 0.112 4.814 4.740 -0.062 0.000 0.238 568 N C -1.533 173.957 175.510 -0.033 0.000 1.351 568 N CA -0.011 53.028 53.050 -0.019 0.000 0.751 568 N CB 0.391 38.872 38.487 -0.009 0.000 1.342 568 N HN 0.326 nan 8.380 nan 0.000 0.540 569 N N 3.097 121.768 118.700 -0.049 0.000 2.576 569 N HA 0.301 5.004 4.740 -0.062 0.000 0.269 569 N C -1.933 173.541 175.510 -0.059 0.000 1.058 569 N CA -2.020 50.989 53.050 -0.068 0.000 0.860 569 N CB 1.866 40.285 38.487 -0.113 0.000 1.249 569 N HN 0.300 nan 8.380 nan 0.000 0.525 570 P HA 0.034 nan 4.420 nan 0.000 0.221 570 P C -0.105 177.184 177.300 -0.019 0.000 1.150 570 P CA 0.609 63.702 63.100 -0.012 0.000 0.800 570 P CB 0.361 32.056 31.700 -0.008 0.000 0.787 571 c N 1.172 119.747 118.600 -0.041 0.000 2.987 571 c HA 0.366 4.898 4.570 -0.062 0.000 0.262 571 c C 0.638 174.730 174.090 0.003 0.000 1.531 571 c CA -1.067 55.252 56.329 -0.017 0.000 1.571 571 c CB -1.285 41.178 42.510 -0.079 0.000 2.381 571 c HN 0.154 nan 8.230 nan 0.000 0.519 572 K N 2.336 122.672 120.400 -0.105 0.000 2.249 572 K HA 0.585 4.868 4.320 -0.062 0.000 0.280 572 K C -0.139 176.327 176.600 -0.223 0.000 1.033 572 K CA 0.167 56.298 56.287 -0.260 0.000 0.946 572 K CB 0.590 32.769 32.500 -0.535 0.000 1.005 572 K HN 0.565 nan 8.250 nan 0.000 0.469 573 M N 2.224 121.710 119.600 -0.191 0.000 2.631 573 M HA 0.476 4.919 4.480 -0.062 0.000 0.288 573 M C -1.471 174.943 176.300 0.189 0.000 1.260 573 M CA -0.853 54.406 55.300 -0.068 0.000 0.842 573 M CB 1.125 33.448 32.600 -0.461 0.000 1.743 573 M HN 0.372 nan 8.290 nan 0.000 0.461 574 F N 2.033 122.082 119.950 0.166 0.000 2.426 574 F HA 0.739 5.231 4.527 -0.059 0.000 0.348 574 F C -1.963 173.879 175.800 0.071 0.000 1.124 574 F CA -0.484 57.596 58.000 0.134 0.000 1.008 574 F CB 1.043 40.031 39.000 -0.021 0.000 1.139 574 F HN 0.650 nan 8.300 nan 0.000 0.452 575 Y N 4.868 124.836 120.300 -0.554 0.000 2.396 575 Y HA 0.546 5.059 4.550 -0.062 0.000 0.332 575 Y C -1.407 174.276 175.900 -0.362 0.000 1.034 575 Y CA -0.498 57.456 58.100 -0.243 0.000 1.057 575 Y CB 1.614 40.049 38.460 -0.041 0.000 1.220 575 Y HN 0.571 nan 8.280 nan 0.000 0.440 576 S N 4.240 119.379 115.700 -0.935 0.000 2.575 576 S HA 0.232 4.665 4.470 -0.062 0.000 0.278 576 S C -0.271 173.957 174.600 -0.621 0.000 1.139 576 S CA -0.718 57.147 58.200 -0.558 0.000 0.954 576 S CB 0.606 63.719 63.200 -0.145 0.000 1.054 576 S HN 0.868 nan 8.310 nan 0.000 0.483 577 N N 3.334 121.840 118.700 -0.324 0.000 2.449 577 N HA -0.027 4.675 4.740 -0.062 0.000 0.191 577 N C 0.847 176.336 175.510 -0.035 0.000 1.161 577 N CA 0.333 53.314 53.050 -0.114 0.000 0.863 577 N CB -0.043 38.506 38.487 0.103 0.000 0.980 577 N HN 0.838 nan 8.380 nan 0.000 0.458 578 E N -0.015 120.162 120.200 -0.039 0.000 2.158 578 E HA -0.128 4.185 4.350 -0.062 0.000 0.191 578 E C -0.721 175.893 176.600 0.024 0.000 0.982 578 E CA 0.677 57.084 56.400 0.011 0.000 0.823 578 E CB 0.198 29.918 29.700 0.033 0.000 0.766 578 E HN 0.296 nan 8.360 nan 0.000 0.468 579 D N -0.620 119.789 120.400 0.016 0.000 2.362 579 D HA 0.022 4.625 4.640 -0.062 0.000 0.232 579 D C -0.374 175.957 176.300 0.052 0.000 1.329 579 D CA -0.146 53.890 54.000 0.060 0.000 0.944 579 D CB 0.426 41.277 40.800 0.085 0.000 1.471 579 D HN 0.028 nan 8.370 nan 0.000 0.533 580 E N 0.656 120.892 120.200 0.060 0.000 2.331 580 E HA -0.217 4.096 4.350 -0.062 0.000 0.199 580 E C 1.273 178.005 176.600 0.219 0.000 1.008 580 E CA 0.543 57.005 56.400 0.103 0.000 0.843 580 E CB 0.048 29.915 29.700 0.278 0.000 0.761 580 E HN 0.581 nan 8.360 nan 0.000 0.507 581 H N 1.532 120.672 119.070 0.118 0.000 2.495 581 H HA 0.027 4.545 4.556 -0.064 0.000 0.287 581 H C 0.804 176.162 175.328 0.050 0.000 1.033 581 H CA 0.546 56.654 56.048 0.101 0.000 1.307 581 H CB 0.280 30.085 29.762 0.071 0.000 1.401 581 H HN -0.083 nan 8.280 nan 0.000 0.555 582 K N 0.035 120.416 120.400 -0.032 0.000 2.416 582 K HA 0.068 4.351 4.320 -0.062 0.000 0.283 582 K C 0.636 177.185 176.600 -0.085 0.000 1.037 582 K CA 0.887 57.086 56.287 -0.148 0.000 0.995 582 K CB 0.218 32.635 32.500 -0.139 0.000 0.938 582 K HN 0.497 nan 8.250 nan 0.000 0.475 583 G N 3.390 112.062 108.800 -0.213 0.000 2.218 583 G HA2 -0.187 3.736 3.960 -0.062 0.000 0.216 583 G HA3 -0.187 3.736 3.960 -0.062 0.000 0.216 583 G C 0.023 174.831 174.900 -0.154 0.000 0.994 583 G CA -0.272 44.767 45.100 -0.101 0.000 0.637 583 G HN 0.473 nan 8.290 nan 0.000 0.505 584 M N 1.459 120.909 119.600 -0.249 0.000 2.250 584 M HA 0.427 4.870 4.480 -0.062 0.000 0.344 584 M C 1.127 177.316 176.300 -0.186 0.000 1.150 584 M CA -0.497 54.663 55.300 -0.234 0.000 1.147 584 M CB 1.130 33.561 32.600 -0.281 0.000 1.498 584 M HN -0.032 nan 8.290 nan 0.000 0.461 585 V N 4.293 124.162 119.914 -0.075 0.000 2.617 585 V HA -0.062 4.021 4.120 -0.062 0.000 0.304 585 V C 0.754 176.822 176.094 -0.042 0.000 1.040 585 V CA -0.072 62.216 62.300 -0.020 0.000 1.149 585 V CB -0.302 31.549 31.823 0.048 0.000 0.914 585 V HN 0.619 nan 8.190 nan 0.000 0.487 586 L N 8.256 129.453 121.223 -0.044 0.000 2.456 586 L HA 0.231 4.534 4.340 -0.062 0.000 0.272 586 L C -1.740 175.073 176.870 -0.095 0.000 1.189 586 L CA -1.427 53.389 54.840 -0.041 0.000 0.846 586 L CB 0.343 42.384 42.059 -0.030 0.000 1.111 586 L HN 0.468 nan 8.230 nan 0.000 0.475 587 P HA 0.012 nan 4.420 nan 0.000 0.268 587 P C 0.682 177.552 177.300 -0.716 0.000 1.205 587 P CA 0.573 63.473 63.100 -0.334 0.000 0.771 587 P CB 0.976 32.508 31.700 -0.280 0.000 0.858 588 G N 1.706 110.215 108.800 -0.484 0.000 2.176 588 G HA2 -0.206 3.717 3.960 -0.062 0.000 0.253 588 G HA3 -0.206 3.717 3.960 -0.062 0.000 0.253 588 G C 0.267 175.156 174.900 -0.018 0.000 0.979 588 G CA 0.110 45.037 45.100 -0.287 0.000 0.641 588 G HN 0.637 nan 8.290 nan 0.000 0.530 589 T N 1.386 115.912 114.554 -0.047 0.000 2.888 589 T HA 0.361 4.674 4.350 -0.062 0.000 0.301 589 T C 0.619 175.367 174.700 0.080 0.000 1.001 589 T CA 0.505 62.622 62.100 0.028 0.000 1.147 589 T CB 1.318 70.192 68.868 0.010 0.000 0.931 589 T HN 0.522 nan 8.240 nan 0.000 0.541 590 K N 2.224 122.696 120.400 0.121 0.000 2.436 590 K HA 0.060 4.343 4.320 -0.062 0.000 0.282 590 K C 0.941 177.580 176.600 0.066 0.000 1.044 590 K CA -0.384 56.000 56.287 0.161 0.000 1.028 590 K CB -0.144 32.407 32.500 0.086 0.000 0.919 590 K HN 0.861 nan 8.250 nan 0.000 0.474 591 c N 2.362 120.991 118.600 0.049 0.000 3.183 591 c HA 0.703 5.236 4.570 -0.062 0.000 0.285 591 c C 0.499 174.564 174.090 -0.041 0.000 1.313 591 c CA -0.134 56.180 56.329 -0.025 0.000 1.711 591 c CB -1.130 41.358 42.510 -0.035 0.000 2.135 591 c HN 0.757 nan 8.230 nan 0.000 0.651 592 A N 0.319 123.141 122.820 0.004 0.000 2.522 592 A HA 0.495 4.778 4.320 -0.062 0.000 0.291 592 A C -1.798 175.808 177.584 0.037 0.000 1.039 592 A CA -0.288 51.744 52.037 -0.008 0.000 0.643 592 A CB -0.381 18.607 19.000 -0.021 0.000 1.310 592 A HN 0.165 nan 8.150 nan 0.000 0.436 593 D N 0.404 120.812 120.400 0.012 0.000 2.472 593 D HA 0.407 5.010 4.640 -0.062 0.000 0.248 593 D C 1.429 177.775 176.300 0.076 0.000 1.174 593 D CA 2.354 56.376 54.000 0.036 0.000 0.883 593 D CB 0.201 40.999 40.800 -0.003 0.000 1.149 593 D HN 2.028 nan 8.370 nan 0.000 0.488 594 G N 3.329 112.237 108.800 0.180 0.000 2.155 594 G HA2 -0.279 3.644 3.960 -0.062 0.000 0.257 594 G HA3 -0.279 3.644 3.960 -0.062 0.000 0.257 594 G C 0.149 175.009 174.900 -0.067 0.000 0.983 594 G CA 0.654 45.790 45.100 0.059 0.000 0.676 594 G HN 0.606 nan 8.290 nan 0.000 0.528 595 K N -0.677 119.737 120.400 0.023 0.000 2.435 595 K HA 0.770 5.053 4.320 -0.062 0.000 0.251 595 K C -0.151 176.468 176.600 0.032 0.000 0.954 595 K CA -0.507 55.761 56.287 -0.032 0.000 0.820 595 K CB 3.225 35.715 32.500 -0.017 0.000 1.292 595 K HN 0.687 nan 8.250 nan 0.000 0.436 596 V N -2.550 117.350 119.914 -0.024 0.000 3.130 596 V HA 0.544 4.627 4.120 -0.062 0.000 0.310 596 V C -0.569 175.516 176.094 -0.016 0.000 1.158 596 V CA -1.045 61.273 62.300 0.030 0.000 1.029 596 V CB 1.592 33.453 31.823 0.065 0.000 1.057 596 V HN 0.900 nan 8.190 nan 0.000 0.436 597 c N 1.931 120.525 118.600 -0.010 0.000 2.452 597 c HA 0.794 5.327 4.570 -0.062 0.000 0.379 597 c C 0.630 174.691 174.090 -0.048 0.000 1.275 597 c CA 0.228 56.543 56.329 -0.024 0.000 2.056 597 c CB 0.290 42.786 42.510 -0.024 0.000 2.506 597 c HN 1.070 nan 8.230 nan 0.000 0.560 598 S N 2.618 118.310 115.700 -0.015 0.000 2.750 598 S HA 0.363 4.796 4.470 -0.062 0.000 0.276 598 S C -0.379 174.264 174.600 0.071 0.000 1.165 598 S CA -0.451 57.747 58.200 -0.003 0.000 1.047 598 S CB -0.135 63.032 63.200 -0.055 0.000 1.056 598 S HN 0.909 nan 8.310 nan 0.000 0.481 599 N N 3.032 121.766 118.700 0.056 0.000 2.735 599 N HA -0.181 4.522 4.740 -0.062 0.000 0.248 599 N C 0.725 176.210 175.510 -0.042 0.000 1.083 599 N CA 1.573 54.664 53.050 0.069 0.000 0.703 599 N CB -1.216 37.366 38.487 0.158 0.000 1.005 599 N HN 1.435 nan 8.380 nan 0.000 0.550 600 G N -1.779 106.975 108.800 -0.075 0.000 2.159 600 G HA2 -0.326 3.597 3.960 -0.062 0.000 0.256 600 G HA3 -0.326 3.597 3.960 -0.062 0.000 0.256 600 G C -0.344 174.357 174.900 -0.330 0.000 0.977 600 G CA 0.540 45.528 45.100 -0.188 0.000 0.652 600 G HN 0.669 nan 8.290 nan 0.000 0.531 601 H N -0.911 118.164 119.070 0.009 0.000 2.495 601 H HA 0.496 5.012 4.556 -0.067 0.000 0.348 601 H C -0.046 175.267 175.328 -0.025 0.000 1.113 601 H CA -0.234 55.811 56.048 -0.005 0.000 1.195 601 H CB 1.653 31.406 29.762 -0.014 0.000 1.521 601 H HN 0.250 nan 8.280 nan 0.000 0.509 602 c N 5.585 124.240 118.600 0.092 0.000 2.289 602 c HA 0.436 4.969 4.570 -0.062 0.000 0.340 602 c C 0.501 174.598 174.090 0.011 0.000 1.152 602 c CA -0.406 55.939 56.329 0.027 0.000 1.650 602 c CB -2.061 40.452 42.510 0.004 0.000 2.203 602 c HN 0.562 nan 8.230 nan 0.000 0.511 603 V N 3.968 123.868 119.914 -0.024 0.000 2.960 603 V HA 0.619 4.702 4.120 -0.062 0.000 0.315 603 V C -0.314 175.721 176.094 -0.098 0.000 1.087 603 V CA -0.673 61.590 62.300 -0.062 0.000 0.982 603 V CB 1.437 33.208 31.823 -0.087 0.000 1.039 603 V HN 0.638 nan 8.190 nan 0.000 0.437 604 D N 1.500 121.840 120.400 -0.099 0.000 2.533 604 D HA 0.028 4.631 4.640 -0.062 0.000 0.236 604 D C 0.954 177.150 176.300 -0.174 0.000 1.137 604 D CA 0.550 54.480 54.000 -0.116 0.000 0.867 604 D CB 1.776 42.521 40.800 -0.092 0.000 1.170 604 D HN 0.535 nan 8.370 nan 0.000 0.474 605 V N 3.218 122.991 119.914 -0.235 0.000 2.626 605 V HA -0.224 3.859 4.120 -0.062 0.000 0.252 605 V C 2.032 178.011 176.094 -0.193 0.000 1.067 605 V CA 2.286 64.399 62.300 -0.311 0.000 1.081 605 V CB -0.228 31.186 31.823 -0.681 0.000 0.686 605 V HN 0.692 nan 8.190 nan 0.000 0.468 606 A N 0.013 122.745 122.820 -0.147 0.000 1.972 606 A HA -0.151 4.132 4.320 -0.062 0.000 0.219 606 A C 2.154 179.705 177.584 -0.056 0.000 1.169 606 A CA 2.274 54.266 52.037 -0.075 0.000 0.635 606 A CB -0.669 18.296 19.000 -0.058 0.000 0.810 606 A HN 0.726 nan 8.150 nan 0.000 0.446 607 T N -4.378 110.121 114.554 -0.091 0.000 3.085 607 T HA 0.579 4.892 4.350 -0.062 0.000 0.264 607 T C 1.332 175.948 174.700 -0.139 0.000 1.019 607 T CA 0.620 62.670 62.100 -0.083 0.000 0.910 607 T CB 0.528 69.353 68.868 -0.073 0.000 1.059 607 T HN 0.395 nan 8.240 nan 0.000 0.542 608 A N 0.400 123.070 122.820 -0.250 0.000 2.016 608 A HA 0.405 4.688 4.320 -0.062 0.000 0.217 608 A C 0.355 177.582 177.584 -0.594 0.000 1.162 608 A CA 0.355 52.097 52.037 -0.492 0.000 0.662 608 A CB -0.268 18.276 19.000 -0.761 0.000 0.812 608 A HN 0.632 nan 8.150 nan 0.000 0.450 609 Y N 0.000 120.305 120.300 0.008 0.000 2.660 609 Y HA 0.000 4.495 4.550 -0.091 0.000 0.201 609 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 609 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 609 Y HN 0.000 nan 8.280 nan 0.000 0.758