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 1fmi_1_A DATA FIRST_RESID 239 DATA SEQUENCE AQGXPVHLNY RQKGVIDVFL HAWKGYRKFA WGHDELKPVS RSFSEWFGLG DATA SEQUENCE LTLIDALDTM WILGLRKEFE EARKWVSKKL HFEKDVDVNL FESTIRILGG DATA SEQUENCE LLSAYHLSGD SLFLRKAEDF GNRLMPAFRT PSKIPYSDVN IGTGVAHPPR DATA SEQUENCE XXSDSTVAEV TSIQLEFREL SRLTGDKKFQ EAVEKVTQHI HGLSGKKDGL DATA SEQUENCE VPMFINTHSG LFTHLGVFTL GARADSYYEY LLKQWIQGGK QETQLLEDYV DATA SEQUENCE EAIEGVRTHL LRHSEPSKLT FVGELAHGRF SAKMDHLVcF LPGTLALGVY DATA SEQUENCE HGLPASHMEL AQELMETcYQ MNRQMETGLS PEIVHFNLYP QPGRRDVEVK DATA SEQUENCE PADRHNLLRP ETVESLFYLY RVTGDRKYQD WGWEILQSFS RFTRVPSGGY DATA SEQUENCE SSINNVQDPQ KPEPRDKMES FFLGETLKYL FLLFSDDPNL LSLDAYVFNT DATA SEQUENCE EAHPLPIWT 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 239 A HA 0.000 nan 4.320 nan 0.000 0.244 239 A C 0.000 177.618 177.584 0.056 0.000 1.274 239 A CA 0.000 52.074 52.037 0.062 0.000 0.836 239 A CB 0.000 19.041 19.000 0.068 0.000 0.831 240 Q N 0.654 120.485 119.800 0.051 0.000 2.377 240 Q HA 0.791 5.130 4.340 -0.002 0.000 0.279 240 Q C -0.056 175.968 176.000 0.038 0.000 1.049 240 Q CA -0.571 55.258 55.803 0.043 0.000 0.825 240 Q CB 2.048 30.806 28.738 0.034 0.000 1.401 240 Q HN 1.052 nan 8.270 nan 0.000 0.404 244 V N 0.949 120.883 119.914 0.034 0.000 2.515 244 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 244 V C 2.206 178.304 176.094 0.006 0.000 1.058 244 V CA 2.066 64.379 62.300 0.022 0.000 1.064 244 V CB -0.953 30.903 31.823 0.054 0.000 0.675 244 V HN 0.826 nan 8.190 nan 0.000 0.461 245 H N -0.171 118.905 119.070 0.011 0.000 2.521 245 H HA 0.047 4.602 4.556 -0.002 0.000 0.286 245 H C 0.936 176.269 175.328 0.007 0.000 1.034 245 H CA 0.153 56.206 56.048 0.008 0.000 1.278 245 H CB -0.524 29.241 29.762 0.005 0.000 1.386 245 H HN 0.343 nan 8.280 nan 0.000 0.567 246 L N 3.663 124.574 121.223 -0.520 0.000 2.455 246 L HA -0.018 4.321 4.340 -0.002 0.000 0.272 246 L C 0.422 177.206 176.870 -0.143 0.000 1.174 246 L CA -0.368 54.275 54.840 -0.328 0.000 0.869 246 L CB 0.310 42.201 42.059 -0.281 0.000 1.130 246 L HN 0.336 nan 8.230 nan 0.000 0.474 247 N N 1.835 120.455 118.700 -0.133 0.000 2.444 247 N HA -0.090 4.649 4.740 -0.002 0.000 0.255 247 N C 0.666 176.090 175.510 -0.144 0.000 1.255 247 N CA -0.238 52.744 53.050 -0.114 0.000 0.933 247 N CB 0.218 38.607 38.487 -0.164 0.000 1.143 247 N HN 0.603 nan 8.380 nan 0.000 0.453 248 Y N -0.055 120.107 120.300 -0.230 0.000 2.241 248 Y HA -0.137 4.412 4.550 -0.002 0.000 0.286 248 Y C 1.760 177.443 175.900 -0.360 0.000 1.166 248 Y CA 1.055 59.008 58.100 -0.244 0.000 1.203 248 Y CB -0.175 38.139 38.460 -0.244 0.000 0.977 248 Y HN 0.439 nan 8.280 nan 0.000 0.529 249 R N 0.389 120.114 120.500 -1.290 0.000 2.073 249 R HA -0.100 4.240 4.340 -0.002 0.000 0.229 249 R C 2.412 178.455 176.300 -0.429 0.000 1.120 249 R CA 1.691 56.911 56.100 -1.466 0.000 0.967 249 R CB -0.325 28.609 30.300 -2.276 0.000 0.862 249 R HN 0.527 nan 8.270 nan 0.000 0.436 250 Q N 0.433 120.082 119.800 -0.251 0.000 2.119 250 Q HA -0.148 4.191 4.340 -0.002 0.000 0.201 250 Q C 1.971 178.083 176.000 0.188 0.000 0.972 250 Q CA 1.165 56.973 55.803 0.009 0.000 0.847 250 Q CB 0.005 28.547 28.738 -0.327 0.000 0.903 250 Q HN 0.219 nan 8.270 nan 0.000 0.433 251 K N 0.141 120.576 120.400 0.059 0.000 2.063 251 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 251 K C 2.068 178.783 176.600 0.191 0.000 1.048 251 K CA 1.353 57.706 56.287 0.110 0.000 0.928 251 K CB -0.301 32.237 32.500 0.064 0.000 0.713 251 K HN 0.286 nan 8.250 nan 0.000 0.442 252 G N 0.177 109.118 108.800 0.236 0.000 2.418 252 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 252 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 252 G C 1.467 176.575 174.900 0.346 0.000 1.158 252 G CA 0.870 46.190 45.100 0.366 0.000 0.771 252 G HN 0.177 nan 8.290 nan 0.000 0.545 253 V N 1.217 121.370 119.914 0.398 0.000 2.332 253 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 253 V C 2.786 179.054 176.094 0.290 0.000 1.055 253 V CA 1.618 64.144 62.300 0.376 0.000 1.038 253 V CB -0.412 31.703 31.823 0.488 0.000 0.651 253 V HN 0.401 nan 8.190 nan 0.000 0.450 254 I N 0.121 120.850 120.570 0.265 0.000 2.208 254 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 254 I C 2.309 178.568 176.117 0.236 0.000 1.097 254 I CA 1.621 63.028 61.300 0.179 0.000 1.363 254 I CB -0.521 37.545 38.000 0.110 0.000 1.051 254 I HN 0.346 nan 8.210 nan 0.000 0.413 255 D N 0.445 120.985 120.400 0.234 0.000 2.117 255 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 255 D C 2.366 178.852 176.300 0.310 0.000 0.987 255 D CA 1.170 55.316 54.000 0.244 0.000 0.829 255 D CB -0.298 40.630 40.800 0.213 0.000 0.961 255 D HN 0.170 nan 8.370 nan 0.000 0.460 256 V N 0.815 120.908 119.914 0.299 0.000 2.307 256 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 256 V C 2.187 178.491 176.094 0.350 0.000 1.045 256 V CA 1.239 63.730 62.300 0.319 0.000 1.024 256 V CB -0.587 31.310 31.823 0.124 0.000 0.651 256 V HN 0.082 nan 8.190 nan 0.000 0.449 257 F N 0.216 120.246 119.950 0.134 0.000 2.095 257 F HA -0.217 4.309 4.527 -0.002 0.000 0.298 257 F C 2.105 178.044 175.800 0.231 0.000 1.104 257 F CA 1.749 59.805 58.000 0.095 0.000 1.232 257 F CB -0.135 38.836 39.000 -0.049 0.000 0.987 257 F HN 0.024 nan 8.300 nan 0.000 0.475 258 L N -0.712 120.804 121.223 0.489 0.000 2.046 258 L HA -0.266 4.073 4.340 -0.002 0.000 0.208 258 L C 2.468 179.558 176.870 0.366 0.000 1.077 258 L CA 1.775 56.875 54.840 0.432 0.000 0.747 258 L CB -0.979 41.278 42.059 0.329 0.000 0.896 258 L HN 0.248 nan 8.230 nan 0.000 0.432 259 H N -0.101 119.149 119.070 0.299 0.000 2.389 259 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 259 H C 2.079 177.556 175.328 0.248 0.000 1.081 259 H CA 1.378 57.576 56.048 0.249 0.000 1.345 259 H CB 0.158 30.080 29.762 0.267 0.000 1.393 259 H HN 0.277 nan 8.280 nan 0.000 0.520 260 A N 0.641 123.664 122.820 0.338 0.000 1.873 260 A HA -0.168 4.152 4.320 -0.002 0.000 0.215 260 A C 2.463 180.134 177.584 0.145 0.000 1.186 260 A CA 1.156 53.354 52.037 0.269 0.000 0.616 260 A CB -1.465 17.764 19.000 0.381 0.000 0.823 260 A HN 0.772 nan 8.150 nan 0.000 0.442 261 W N 0.992 122.213 121.300 -0.132 0.000 2.374 261 W HA -0.177 4.483 4.660 -0.001 0.000 0.288 261 W C 2.146 178.705 176.519 0.067 0.000 1.218 261 W CA 1.845 59.172 57.345 -0.028 0.000 1.245 261 W CB -0.020 29.472 29.460 0.053 0.000 1.126 261 W HN 0.438 nan 8.180 nan 0.000 0.545 262 K N 0.353 120.817 120.400 0.108 0.000 2.074 262 K HA -0.174 4.145 4.320 -0.002 0.000 0.209 262 K C 2.117 178.617 176.600 -0.166 0.000 1.048 262 K CA 2.013 58.272 56.287 -0.046 0.000 0.926 262 K CB -0.789 31.689 32.500 -0.037 0.000 0.713 262 K HN 0.143 nan 8.250 nan 0.000 0.444 263 G N -0.107 108.621 108.800 -0.121 0.000 2.402 263 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.216 263 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.216 263 G C 1.374 176.250 174.900 -0.040 0.000 1.162 263 G CA 0.779 45.858 45.100 -0.035 0.000 0.777 263 G HN 0.421 nan 8.290 nan 0.000 0.539 264 Y N 1.691 121.872 120.300 -0.197 0.000 2.128 264 Y HA -0.126 4.423 4.550 -0.001 0.000 0.284 264 Y C 3.035 178.751 175.900 -0.307 0.000 1.154 264 Y CA 1.933 59.866 58.100 -0.279 0.000 1.149 264 Y CB -0.225 37.919 38.460 -0.526 0.000 0.976 264 Y HN 0.078 nan 8.280 nan 0.000 0.505 265 R N 0.072 120.294 120.500 -0.463 0.000 2.091 265 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 265 R C 2.227 178.268 176.300 -0.431 0.000 1.136 265 R CA 1.968 57.815 56.100 -0.422 0.000 0.959 265 R CB -0.255 29.765 30.300 -0.466 0.000 0.856 265 R HN 0.341 nan 8.270 nan 0.000 0.437 266 K N -0.680 119.401 120.400 -0.531 0.000 2.116 266 K HA -0.027 4.292 4.320 -0.002 0.000 0.203 266 K C 1.080 177.210 176.600 -0.783 0.000 1.052 266 K CA 1.075 56.894 56.287 -0.781 0.000 0.952 266 K CB 0.203 31.971 32.500 -1.221 0.000 0.729 266 K HN 0.115 nan 8.250 nan 0.000 0.446 267 F N -1.473 118.417 119.950 -0.099 0.000 2.706 267 F HA 0.356 4.882 4.527 -0.002 0.000 0.313 267 F C 0.686 176.511 175.800 0.043 0.000 1.096 267 F CA -0.542 57.448 58.000 -0.017 0.000 1.219 267 F CB 1.088 40.080 39.000 -0.014 0.000 1.051 267 F HN -0.158 nan 8.300 nan 0.000 0.568 268 A N -1.029 121.759 122.820 -0.054 0.000 2.515 268 A HA 0.099 4.418 4.320 -0.002 0.000 0.253 268 A C -0.516 176.619 177.584 -0.748 0.000 0.863 268 A CA -0.418 51.521 52.037 -0.163 0.000 1.124 268 A CB -0.621 18.369 19.000 -0.016 0.000 1.214 268 A HN 0.335 nan 8.150 nan 0.000 0.470 269 W N 0.977 121.762 121.300 -0.858 0.000 2.417 269 W HA 0.334 4.993 4.660 -0.002 0.000 0.332 269 W C 0.903 176.926 176.519 -0.825 0.000 1.413 269 W CA 2.322 59.084 57.345 -0.972 0.000 1.299 269 W CB 0.180 29.284 29.460 -0.593 0.000 1.304 269 W HN 1.068 nan 8.180 nan 0.000 0.565 270 G N 3.300 111.164 108.800 -1.561 0.000 2.176 270 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.253 270 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.253 270 G C 0.098 174.479 174.900 -0.865 0.000 0.979 270 G CA 0.173 44.438 45.100 -1.393 0.000 0.641 270 G HN 0.738 nan 8.290 nan 0.000 0.530 271 H N 0.248 119.022 119.070 -0.493 0.000 2.525 271 H HA 0.338 4.893 4.556 -0.002 0.000 0.340 271 H C 1.005 176.308 175.328 -0.042 0.000 1.168 271 H CA -0.231 55.644 56.048 -0.287 0.000 1.247 271 H CB 1.276 30.723 29.762 -0.525 0.000 1.568 271 H HN 0.027 nan 8.280 nan 0.000 0.536 272 D N 1.242 121.749 120.400 0.178 0.000 2.087 272 D HA -0.109 4.530 4.640 -0.002 0.000 0.192 272 D C -0.069 176.335 176.300 0.172 0.000 0.993 272 D CA 1.633 55.730 54.000 0.161 0.000 0.828 272 D CB 0.423 41.344 40.800 0.201 0.000 0.968 272 D HN 0.584 nan 8.370 nan 0.000 0.448 273 E N -0.643 119.683 120.200 0.211 0.000 2.317 273 E HA 0.434 4.783 4.350 -0.002 0.000 0.270 273 E C -1.053 175.682 176.600 0.225 0.000 0.885 273 E CA -0.873 55.630 56.400 0.171 0.000 0.760 273 E CB 2.716 32.462 29.700 0.075 0.000 1.227 273 E HN -0.093 nan 8.360 nan 0.000 0.434 274 L N 1.325 122.674 121.223 0.210 0.000 2.350 274 L HA 0.354 4.693 4.340 -0.002 0.000 0.275 274 L C -0.864 176.058 176.870 0.088 0.000 1.099 274 L CA 0.030 54.990 54.840 0.200 0.000 0.808 274 L CB 0.565 42.764 42.059 0.235 0.000 1.149 274 L HN 0.406 nan 8.230 nan 0.000 0.442 275 K N 7.116 127.546 120.400 0.051 0.000 2.432 275 K HA 0.288 4.607 4.320 -0.002 0.000 0.226 275 K C -1.926 174.638 176.600 -0.061 0.000 1.057 275 K CA -1.515 54.750 56.287 -0.036 0.000 1.034 275 K CB 0.992 33.437 32.500 -0.092 0.000 1.561 275 K HN 0.516 nan 8.250 nan 0.000 0.492 276 P HA -0.230 nan 4.420 nan 0.000 0.215 276 P C 1.371 178.591 177.300 -0.134 0.000 1.157 276 P CA 1.259 64.323 63.100 -0.059 0.000 0.874 276 P CB 0.258 31.930 31.700 -0.047 0.000 0.790 277 V N 1.503 121.343 119.914 -0.122 0.000 2.237 277 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 277 V C 2.682 178.663 176.094 -0.188 0.000 1.046 277 V CA 2.866 65.086 62.300 -0.134 0.000 1.007 277 V CB -1.881 29.880 31.823 -0.103 0.000 0.638 277 V HN 0.307 nan 8.190 nan 0.000 0.445 278 S N -0.383 115.202 115.700 -0.192 0.000 2.720 278 S HA 0.038 4.507 4.470 -0.002 0.000 0.222 278 S C 0.866 175.266 174.600 -0.333 0.000 0.958 278 S CA -0.090 57.976 58.200 -0.224 0.000 0.943 278 S CB -0.598 62.492 63.200 -0.184 0.000 0.779 278 S HN 0.583 nan 8.310 nan 0.000 0.526 279 R N 0.176 120.399 120.500 -0.461 0.000 3.322 279 R HA -0.151 4.188 4.340 -0.002 0.000 0.253 279 R C 0.194 176.230 176.300 -0.441 0.000 0.987 279 R CA 0.746 56.320 56.100 -0.877 0.000 0.666 279 R CB -2.497 26.901 30.300 -1.503 0.000 1.072 279 R HN 0.534 nan 8.270 nan 0.000 0.447 280 S N -0.795 114.771 115.700 -0.224 0.000 3.137 280 S HA 0.918 5.387 4.470 -0.002 0.000 0.292 280 S C -1.095 173.479 174.600 -0.044 0.000 1.041 280 S CA -0.496 57.582 58.200 -0.204 0.000 0.956 280 S CB 1.027 64.016 63.200 -0.352 0.000 1.360 280 S HN 0.327 nan 8.310 nan 0.000 0.690 281 F N 0.153 120.039 119.950 -0.106 0.000 2.713 281 F HA 0.795 5.321 4.527 -0.002 0.000 0.311 281 F C -0.825 174.915 175.800 -0.100 0.000 1.141 281 F CA -0.864 57.078 58.000 -0.097 0.000 0.939 281 F CB 0.985 39.882 39.000 -0.171 0.000 1.325 281 F HN 0.530 nan 8.300 nan 0.000 0.453 282 S N -0.134 115.726 115.700 0.266 0.000 2.599 282 S HA 0.789 5.258 4.470 -0.002 0.000 0.287 282 S C -1.606 173.157 174.600 0.272 0.000 1.105 282 S CA -0.782 57.522 58.200 0.174 0.000 0.899 282 S CB 2.500 65.731 63.200 0.051 0.000 1.100 282 S HN 0.697 nan 8.310 nan 0.000 0.482 283 E N 0.812 121.153 120.200 0.236 0.000 2.199 283 E HA 0.237 4.586 4.350 -0.002 0.000 0.265 283 E C -0.885 175.873 176.600 0.264 0.000 0.882 283 E CA -0.465 56.093 56.400 0.263 0.000 0.759 283 E CB 1.621 31.490 29.700 0.282 0.000 1.148 283 E HN 0.889 nan 8.360 nan 0.000 0.412 284 W N 3.846 125.142 121.300 -0.007 0.000 3.008 284 W HA 0.148 4.807 4.660 -0.002 0.000 0.259 284 W C 0.549 177.046 176.519 -0.038 0.000 1.045 284 W CA 0.430 57.676 57.345 -0.164 0.000 1.814 284 W CB -0.019 29.167 29.460 -0.456 0.000 1.089 284 W HN 0.467 nan 8.180 nan 0.000 0.606 285 F N 0.148 120.211 119.950 0.189 0.000 2.740 285 F HA 0.408 4.934 4.527 -0.002 0.000 0.304 285 F C 1.908 177.790 175.800 0.137 0.000 1.098 285 F CA 0.384 58.417 58.000 0.055 0.000 1.258 285 F CB -0.574 38.367 39.000 -0.097 0.000 1.061 285 F HN 0.046 nan 8.300 nan 0.000 0.598 286 G N 1.496 110.492 108.800 0.326 0.000 2.212 286 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.255 286 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.255 286 G C 0.260 175.308 174.900 0.248 0.000 1.062 286 G CA 0.324 45.582 45.100 0.263 0.000 0.815 286 G HN 0.377 nan 8.290 nan 0.000 0.497 287 L N -0.369 121.010 121.223 0.260 0.000 3.218 287 L HA 0.449 4.788 4.340 -0.002 0.000 0.279 287 L C 1.735 178.747 176.870 0.236 0.000 1.287 287 L CA -0.060 54.933 54.840 0.256 0.000 1.024 287 L CB 0.266 42.489 42.059 0.273 0.000 1.409 287 L HN 0.841 nan 8.230 nan 0.000 0.580 288 G N 1.053 109.926 108.800 0.122 0.000 2.341 288 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.292 288 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.292 288 G C 0.918 175.730 174.900 -0.146 0.000 1.021 288 G CA 0.714 45.680 45.100 -0.223 0.000 0.905 288 G HN 0.378 nan 8.290 nan 0.000 0.508 289 L N 0.204 121.427 121.223 0.001 0.000 2.011 289 L HA -0.167 4.172 4.340 -0.002 0.000 0.225 289 L C 2.876 179.717 176.870 -0.048 0.000 1.084 289 L CA 3.456 58.310 54.840 0.023 0.000 0.791 289 L CB -1.030 41.086 42.059 0.094 0.000 0.898 289 L HN 0.377 nan 8.230 nan 0.000 0.440 290 T N -0.354 114.127 114.554 -0.123 0.000 2.746 290 T HA -0.217 4.132 4.350 -0.002 0.000 0.267 290 T C 1.881 176.404 174.700 -0.295 0.000 1.039 290 T CA 1.648 63.601 62.100 -0.246 0.000 1.142 290 T CB -0.394 68.193 68.868 -0.468 0.000 0.866 290 T HN 0.428 nan 8.240 nan 0.000 0.444 291 L N 0.470 121.447 121.223 -0.410 0.000 1.994 291 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 291 L C 2.286 179.079 176.870 -0.127 0.000 1.071 291 L CA 1.579 56.269 54.840 -0.250 0.000 0.745 291 L CB -0.315 41.412 42.059 -0.554 0.000 0.892 291 L HN 0.251 nan 8.230 nan 0.000 0.431 292 I N -0.120 120.378 120.570 -0.120 0.000 2.226 292 I HA -0.303 3.866 4.170 -0.002 0.000 0.245 292 I C 2.003 178.074 176.117 -0.077 0.000 1.100 292 I CA 1.467 62.723 61.300 -0.073 0.000 1.374 292 I CB -0.501 37.481 38.000 -0.031 0.000 1.057 292 I HN 0.334 nan 8.210 nan 0.000 0.413 293 D N 0.782 121.179 120.400 -0.004 0.000 2.218 293 D HA -0.102 4.537 4.640 -0.002 0.000 0.204 293 D C 1.923 178.304 176.300 0.134 0.000 0.976 293 D CA 1.158 55.238 54.000 0.134 0.000 0.853 293 D CB 0.133 41.022 40.800 0.148 0.000 0.939 293 D HN 0.335 nan 8.370 nan 0.000 0.481 294 A N -0.652 122.179 122.820 0.018 0.000 2.267 294 A HA 0.165 4.484 4.320 -0.002 0.000 0.213 294 A C 2.086 179.631 177.584 -0.065 0.000 1.192 294 A CA -0.160 51.877 52.037 -0.001 0.000 0.851 294 A CB -0.231 18.742 19.000 -0.045 0.000 0.881 294 A HN 0.193 nan 8.150 nan 0.000 0.494 295 L N 0.625 121.796 121.223 -0.087 0.000 1.971 295 L HA -0.277 4.062 4.340 -0.002 0.000 0.215 295 L C 2.562 179.507 176.870 0.124 0.000 1.072 295 L CA 2.048 56.837 54.840 -0.085 0.000 0.758 295 L CB -0.669 41.224 42.059 -0.278 0.000 0.889 295 L HN 0.608 nan 8.230 nan 0.000 0.433 296 D N -1.642 118.771 120.400 0.022 0.000 2.178 296 D HA -0.158 4.481 4.640 -0.002 0.000 0.202 296 D C 1.860 178.155 176.300 -0.007 0.000 0.974 296 D CA 1.717 55.735 54.000 0.031 0.000 0.841 296 D CB -0.803 39.990 40.800 -0.012 0.000 0.953 296 D HN 0.205 nan 8.370 nan 0.000 0.478 297 T N 0.617 115.133 114.554 -0.064 0.000 2.708 297 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 297 T C 2.107 176.543 174.700 -0.441 0.000 1.037 297 T CA 1.569 63.537 62.100 -0.220 0.000 1.146 297 T CB -0.282 68.502 68.868 -0.141 0.000 0.865 297 T HN 0.162 nan 8.240 nan 0.000 0.435 298 M N -0.260 119.087 119.600 -0.421 0.000 2.108 298 M HA -0.101 4.378 4.480 -0.002 0.000 0.261 298 M C 2.323 178.436 176.300 -0.310 0.000 1.066 298 M CA 1.595 56.573 55.300 -0.536 0.000 1.107 298 M CB -0.355 32.060 32.600 -0.310 0.000 1.356 298 M HN 0.426 nan 8.290 nan 0.000 0.406 299 W N 1.555 122.692 121.300 -0.271 0.000 2.354 299 W HA -0.197 4.462 4.660 -0.002 0.000 0.315 299 W C 1.873 178.170 176.519 -0.370 0.000 1.206 299 W CA 1.615 58.711 57.345 -0.414 0.000 1.290 299 W CB -0.507 28.625 29.460 -0.548 0.000 1.152 299 W HN 0.153 nan 8.180 nan 0.000 0.489 300 I N 0.848 121.362 120.570 -0.094 0.000 2.286 300 I HA -0.343 3.826 4.170 -0.002 0.000 0.248 300 I C 2.245 178.070 176.117 -0.487 0.000 1.115 300 I CA 1.063 62.255 61.300 -0.179 0.000 1.392 300 I CB -0.643 37.264 38.000 -0.154 0.000 1.065 300 I HN -0.098 nan 8.210 nan 0.000 0.418 301 L N 0.351 121.136 121.223 -0.730 0.000 2.599 301 L HA 0.128 4.467 4.340 -0.002 0.000 0.230 301 L C 1.578 178.130 176.870 -0.531 0.000 1.141 301 L CA 0.702 54.968 54.840 -0.957 0.000 0.877 301 L CB -0.756 40.719 42.059 -0.974 0.000 1.009 301 L HN 0.541 nan 8.230 nan 0.000 0.447 302 G N 0.662 109.178 108.800 -0.473 0.000 2.136 302 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.242 302 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.242 302 G C 0.037 174.732 174.900 -0.343 0.000 0.989 302 G CA -0.269 44.595 45.100 -0.392 0.000 0.682 302 G HN 0.181 nan 8.290 nan 0.000 0.522 303 L N 1.367 122.370 121.223 -0.366 0.000 2.480 303 L HA 0.399 4.738 4.340 -0.002 0.000 0.243 303 L C 2.031 178.800 176.870 -0.167 0.000 1.315 303 L CA -0.214 54.477 54.840 -0.249 0.000 1.231 303 L CB 0.157 42.024 42.059 -0.320 0.000 1.444 303 L HN 0.097 nan 8.230 nan 0.000 0.409 304 R N 0.758 121.134 120.500 -0.208 0.000 2.096 304 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 304 R C 2.000 178.335 176.300 0.059 0.000 1.127 304 R CA 0.990 56.999 56.100 -0.152 0.000 0.968 304 R CB -0.169 29.965 30.300 -0.277 0.000 0.861 304 R HN 0.405 nan 8.270 nan 0.000 0.440 305 K N 1.830 122.253 120.400 0.038 0.000 2.002 305 K HA -0.165 4.154 4.320 -0.002 0.000 0.209 305 K C 1.733 178.430 176.600 0.161 0.000 1.048 305 K CA 1.920 58.262 56.287 0.091 0.000 0.930 305 K CB -0.229 32.308 32.500 0.062 0.000 0.714 305 K HN 0.006 nan 8.250 nan 0.000 0.438 306 E N -0.241 120.056 120.200 0.162 0.000 2.110 306 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 306 E C 1.747 178.522 176.600 0.292 0.000 0.988 306 E CA 1.389 57.944 56.400 0.258 0.000 0.804 306 E CB -0.396 29.400 29.700 0.160 0.000 0.745 306 E HN 0.407 nan 8.360 nan 0.000 0.458 307 F N 1.485 121.488 119.950 0.089 0.000 2.102 307 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 307 F C 2.277 178.234 175.800 0.262 0.000 1.105 307 F CA 1.367 59.458 58.000 0.151 0.000 1.239 307 F CB 0.143 39.226 39.000 0.137 0.000 0.991 307 F HN -0.072 nan 8.300 nan 0.000 0.474 308 E N 0.771 121.235 120.200 0.440 0.000 2.085 308 E HA -0.285 4.064 4.350 -0.002 0.000 0.194 308 E C 2.166 178.918 176.600 0.254 0.000 0.994 308 E CA 1.576 58.181 56.400 0.343 0.000 0.801 308 E CB -0.440 29.419 29.700 0.264 0.000 0.743 308 E HN 0.675 nan 8.360 nan 0.000 0.453 309 E N -0.208 120.154 120.200 0.269 0.000 2.077 309 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 309 E C 1.916 178.817 176.600 0.501 0.000 0.989 309 E CA 1.156 57.741 56.400 0.307 0.000 0.800 309 E CB -0.091 29.754 29.700 0.243 0.000 0.746 309 E HN 0.205 nan 8.360 nan 0.000 0.452 310 A N 1.672 124.794 122.820 0.504 0.000 1.930 310 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 310 A C 2.224 179.979 177.584 0.285 0.000 1.175 310 A CA 1.208 53.511 52.037 0.443 0.000 0.627 310 A CB -0.533 18.610 19.000 0.238 0.000 0.815 310 A HN 0.128 nan 8.150 nan 0.000 0.443 311 R N 0.535 121.118 120.500 0.139 0.000 2.081 311 R HA -0.152 4.187 4.340 -0.002 0.000 0.235 311 R C 2.098 178.474 176.300 0.126 0.000 1.131 311 R CA 2.140 58.325 56.100 0.143 0.000 0.960 311 R CB -0.529 29.871 30.300 0.167 0.000 0.856 311 R HN 0.618 nan 8.270 nan 0.000 0.436 312 K N -0.839 119.671 120.400 0.182 0.000 2.063 312 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 312 K C 2.042 178.727 176.600 0.142 0.000 1.048 312 K CA 1.792 58.163 56.287 0.141 0.000 0.928 312 K CB -0.466 32.138 32.500 0.172 0.000 0.713 312 K HN 0.250 nan 8.250 nan 0.000 0.442 313 W N 0.914 122.281 121.300 0.112 0.000 2.358 313 W HA -0.222 4.437 4.660 -0.002 0.000 0.303 313 W C 1.575 178.035 176.519 -0.100 0.000 1.208 313 W CA 1.367 58.737 57.345 0.043 0.000 1.274 313 W CB -0.276 29.200 29.460 0.026 0.000 1.138 313 W HN -0.164 nan 8.180 nan 0.000 0.515 314 V N 0.100 120.069 119.914 0.091 0.000 2.343 314 V HA -0.320 3.799 4.120 -0.002 0.000 0.247 314 V C 2.482 178.362 176.094 -0.358 0.000 1.051 314 V CA 2.194 64.400 62.300 -0.156 0.000 1.036 314 V CB -1.325 30.564 31.823 0.110 0.000 0.654 314 V HN 0.348 nan 8.190 nan 0.000 0.451 315 S N -0.709 114.846 115.700 -0.241 0.000 2.382 315 S HA -0.184 4.285 4.470 -0.002 0.000 0.228 315 S C 1.922 176.368 174.600 -0.256 0.000 1.027 315 S CA 1.735 59.796 58.200 -0.231 0.000 0.991 315 S CB -0.050 63.063 63.200 -0.146 0.000 0.823 315 S HN 0.694 nan 8.310 nan 0.000 0.469 316 K N -0.728 119.487 120.400 -0.307 0.000 2.350 316 K HA 0.238 4.557 4.320 -0.002 0.000 0.196 316 K C 1.610 177.928 176.600 -0.471 0.000 1.084 316 K CA 0.125 56.246 56.287 -0.277 0.000 0.967 316 K CB 0.194 32.603 32.500 -0.151 0.000 0.950 316 K HN 0.067 nan 8.250 nan 0.000 0.512 317 K N 0.596 120.454 120.400 -0.903 0.000 2.367 317 K HA 0.143 4.462 4.320 -0.002 0.000 0.195 317 K C 0.289 175.930 176.600 -1.598 0.000 1.060 317 K CA -0.100 55.480 56.287 -1.178 0.000 1.022 317 K CB 0.173 31.859 32.500 -1.356 0.000 0.894 317 K HN -0.000 nan 8.250 nan 0.000 0.540 318 L N 3.634 123.875 121.223 -1.636 0.000 2.385 318 L HA 0.110 4.449 4.340 -0.002 0.000 0.281 318 L C -0.995 175.139 176.870 -1.227 0.000 1.106 318 L CA 0.355 54.419 54.840 -1.293 0.000 0.856 318 L CB -0.166 41.327 42.059 -0.945 0.000 1.186 318 L HN 0.129 nan 8.230 nan 0.000 0.453 319 H N 5.955 124.672 119.070 -0.589 0.000 2.689 319 H HA 0.243 4.798 4.556 -0.002 0.000 0.346 319 H C -0.131 174.999 175.328 -0.329 0.000 1.037 319 H CA -0.527 55.261 56.048 -0.433 0.000 1.234 319 H CB 1.022 30.646 29.762 -0.230 0.000 1.572 319 H HN 0.611 nan 8.280 nan 0.000 0.524 320 F N 0.259 120.287 119.950 0.130 0.000 2.727 320 F HA 0.080 4.606 4.527 -0.002 0.000 0.302 320 F C 0.678 176.539 175.800 0.102 0.000 1.097 320 F CA -0.129 57.953 58.000 0.136 0.000 1.330 320 F CB 0.618 39.728 39.000 0.183 0.000 1.084 320 F HN 0.285 nan 8.300 nan 0.000 0.578 321 E N 1.809 122.134 120.200 0.208 0.000 2.148 321 E HA 0.127 4.476 4.350 -0.002 0.000 0.308 321 E C -0.579 176.086 176.600 0.108 0.000 1.278 321 E CA 0.177 56.652 56.400 0.125 0.000 1.368 321 E CB -0.140 29.592 29.700 0.053 0.000 1.229 321 E HN 0.210 nan 8.360 nan 0.000 0.494 322 K N 0.691 121.175 120.400 0.140 0.000 2.422 322 K HA 0.224 4.543 4.320 -0.002 0.000 0.251 322 K C -0.998 175.666 176.600 0.107 0.000 0.933 322 K CA -1.029 55.333 56.287 0.124 0.000 0.798 322 K CB 1.639 34.234 32.500 0.159 0.000 1.238 322 K HN 0.010 nan 8.250 nan 0.000 0.428 323 D N 2.859 123.314 120.400 0.093 0.000 2.483 323 D HA 0.204 4.843 4.640 -0.002 0.000 0.220 323 D C -1.479 174.881 176.300 0.099 0.000 1.173 323 D CA -0.102 53.947 54.000 0.082 0.000 0.964 323 D CB 0.365 41.208 40.800 0.071 0.000 1.046 323 D HN 0.179 nan 8.370 nan 0.000 0.517 324 V N 2.859 122.832 119.914 0.098 0.000 2.932 324 V HA 0.334 4.453 4.120 -0.002 0.000 0.307 324 V C -1.462 174.675 176.094 0.071 0.000 1.147 324 V CA -0.912 61.457 62.300 0.116 0.000 0.951 324 V CB 2.326 34.244 31.823 0.158 0.000 1.031 324 V HN 0.230 nan 8.190 nan 0.000 0.426 325 D N 3.926 124.385 120.400 0.098 0.000 2.264 325 D HA 0.551 5.191 4.640 -0.002 0.000 0.250 325 D C -0.177 176.113 176.300 -0.017 0.000 1.113 325 D CA 0.389 54.416 54.000 0.045 0.000 0.871 325 D CB 1.795 42.681 40.800 0.143 0.000 1.167 325 D HN 0.746 nan 8.370 nan 0.000 0.447 326 V N 0.595 120.377 119.914 -0.219 0.000 2.914 326 V HA 0.529 4.648 4.120 -0.002 0.000 0.314 326 V C -0.089 175.826 176.094 -0.297 0.000 1.084 326 V CA -1.134 60.824 62.300 -0.571 0.000 0.963 326 V CB 2.197 33.396 31.823 -1.040 0.000 1.025 326 V HN 0.438 nan 8.190 nan 0.000 0.432 327 N N 2.140 120.743 118.700 -0.163 0.000 2.430 327 N HA 0.086 4.825 4.740 -0.002 0.000 0.265 327 N C 0.751 176.254 175.510 -0.013 0.000 1.100 327 N CA -0.340 52.752 53.050 0.069 0.000 0.961 327 N CB 1.480 40.170 38.487 0.338 0.000 1.075 327 N HN 0.903 nan 8.380 nan 0.000 0.478 328 L N 6.618 127.837 121.223 -0.007 0.000 1.997 328 L HA -0.181 4.158 4.340 -0.002 0.000 0.216 328 L C 1.924 178.864 176.870 0.118 0.000 1.074 328 L CA 1.920 56.758 54.840 -0.002 0.000 0.763 328 L CB -1.141 40.881 42.059 -0.061 0.000 0.890 328 L HN 0.725 nan 8.230 nan 0.000 0.434 329 F N 0.152 120.126 119.950 0.040 0.000 2.051 329 F HA -0.216 4.310 4.527 -0.002 0.000 0.296 329 F C 2.379 178.267 175.800 0.146 0.000 1.122 329 F CA 1.925 59.976 58.000 0.084 0.000 1.201 329 F CB -0.269 38.766 39.000 0.058 0.000 0.978 329 F HN 0.143 nan 8.300 nan 0.000 0.472 330 E N 0.615 120.768 120.200 -0.078 0.000 2.085 330 E HA -0.212 4.138 4.350 -0.002 0.000 0.194 330 E C 2.460 179.037 176.600 -0.038 0.000 0.994 330 E CA 1.664 57.992 56.400 -0.119 0.000 0.801 330 E CB -0.817 29.021 29.700 0.231 0.000 0.743 330 E HN 0.587 nan 8.360 nan 0.000 0.453 331 S N -0.081 115.622 115.700 0.005 0.000 2.406 331 S HA -0.073 4.396 4.470 -0.002 0.000 0.228 331 S C 2.144 176.851 174.600 0.179 0.000 1.020 331 S CA 1.421 59.662 58.200 0.070 0.000 0.965 331 S CB -0.445 62.758 63.200 0.004 0.000 0.798 331 S HN 0.089 nan 8.310 nan 0.000 0.488 332 T N 3.821 118.467 114.554 0.154 0.000 2.737 332 T HA 0.048 4.397 4.350 -0.002 0.000 0.265 332 T C 1.862 176.654 174.700 0.153 0.000 1.038 332 T CA 1.642 63.878 62.100 0.227 0.000 1.144 332 T CB -0.620 68.460 68.868 0.354 0.000 0.866 332 T HN 0.721 nan 8.240 nan 0.000 0.434 333 I N -0.396 120.187 120.570 0.022 0.000 2.394 333 I HA -0.051 4.118 4.170 -0.002 0.000 0.251 333 I C 2.374 178.598 176.117 0.178 0.000 1.136 333 I CA 1.301 62.640 61.300 0.065 0.000 1.425 333 I CB -0.317 37.591 38.000 -0.153 0.000 1.079 333 I HN 0.069 nan 8.210 nan 0.000 0.425 334 R N 1.194 121.768 120.500 0.123 0.000 2.074 334 R HA 0.279 4.618 4.340 -0.002 0.000 0.218 334 R C 2.379 178.726 176.300 0.078 0.000 1.137 334 R CA 0.997 57.216 56.100 0.198 0.000 0.998 334 R CB -0.253 30.143 30.300 0.160 0.000 0.895 334 R HN 0.313 nan 8.270 nan 0.000 0.442 335 I N 0.931 121.488 120.570 -0.022 0.000 2.206 335 I HA -0.205 3.964 4.170 -0.002 0.000 0.239 335 I C 2.350 178.355 176.117 -0.188 0.000 1.078 335 I CA 0.728 61.904 61.300 -0.206 0.000 1.367 335 I CB -0.213 37.437 38.000 -0.583 0.000 1.078 335 I HN 0.064 nan 8.210 nan 0.000 0.413 336 L N 1.340 122.525 121.223 -0.063 0.000 2.017 336 L HA -0.047 4.292 4.340 -0.002 0.000 0.208 336 L C 2.323 179.180 176.870 -0.021 0.000 1.073 336 L CA 2.261 57.092 54.840 -0.015 0.000 0.745 336 L CB -1.371 40.715 42.059 0.046 0.000 0.894 336 L HN 0.206 nan 8.230 nan 0.000 0.432 337 G N -1.085 107.747 108.800 0.053 0.000 2.421 337 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.216 337 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.216 337 G C 1.521 176.327 174.900 -0.156 0.000 1.171 337 G CA 0.626 45.785 45.100 0.099 0.000 0.775 337 G HN 0.607 nan 8.290 nan 0.000 0.543 338 G N 0.753 109.279 108.800 -0.457 0.000 2.418 338 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.217 338 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.217 338 G C 1.817 176.460 174.900 -0.429 0.000 1.158 338 G CA 0.762 45.309 45.100 -0.923 0.000 0.771 338 G HN 0.426 nan 8.290 nan 0.000 0.545 339 L N -0.195 120.893 121.223 -0.224 0.000 2.056 339 L HA 0.053 4.392 4.340 -0.002 0.000 0.207 339 L C 2.893 179.738 176.870 -0.041 0.000 1.078 339 L CA 0.404 55.186 54.840 -0.097 0.000 0.749 339 L CB -0.375 41.686 42.059 0.003 0.000 0.901 339 L HN 0.172 nan 8.230 nan 0.000 0.433 340 L N -1.001 120.206 121.223 -0.027 0.000 2.046 340 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 340 L C 2.723 179.680 176.870 0.146 0.000 1.077 340 L CA 1.155 56.040 54.840 0.075 0.000 0.747 340 L CB -0.470 41.650 42.059 0.101 0.000 0.896 340 L HN 0.190 nan 8.230 nan 0.000 0.432 341 S N -0.283 115.436 115.700 0.032 0.000 2.368 341 S HA -0.136 4.333 4.470 -0.002 0.000 0.224 341 S C 2.186 176.718 174.600 -0.114 0.000 1.029 341 S CA 1.110 59.316 58.200 0.010 0.000 0.988 341 S CB -0.246 62.930 63.200 -0.040 0.000 0.838 341 S HN 0.490 nan 8.310 nan 0.000 0.462 342 A N 0.668 123.344 122.820 -0.240 0.000 1.883 342 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 342 A C 1.922 179.319 177.584 -0.310 0.000 1.186 342 A CA 1.767 53.539 52.037 -0.442 0.000 0.624 342 A CB -1.087 17.327 19.000 -0.977 0.000 0.822 342 A HN 0.655 nan 8.150 nan 0.000 0.444 343 Y N -0.102 120.084 120.300 -0.189 0.000 2.097 343 Y HA -0.337 4.213 4.550 -0.002 0.000 0.282 343 Y C 2.412 178.204 175.900 -0.180 0.000 1.152 343 Y CA 2.509 60.580 58.100 -0.049 0.000 1.136 343 Y CB -0.492 37.911 38.460 -0.094 0.000 0.975 343 Y HN 0.523 nan 8.280 nan 0.000 0.498 344 H N -0.646 118.242 119.070 -0.303 0.000 2.353 344 H HA -0.176 4.380 4.556 -0.001 0.000 0.300 344 H C 2.074 177.146 175.328 -0.427 0.000 1.090 344 H CA 1.720 57.535 56.048 -0.388 0.000 1.327 344 H CB -0.021 29.673 29.762 -0.113 0.000 1.383 344 H HN 0.286 nan 8.280 nan 0.000 0.508 345 L N -0.036 120.946 121.223 -0.402 0.000 2.072 345 L HA -0.090 4.249 4.340 -0.002 0.000 0.205 345 L C 2.444 178.557 176.870 -1.262 0.000 1.079 345 L CA 1.733 56.122 54.840 -0.752 0.000 0.752 345 L CB -1.063 40.428 42.059 -0.946 0.000 0.906 345 L HN 0.385 nan 8.230 nan 0.000 0.436 346 S N -1.120 113.833 115.700 -1.244 0.000 2.458 346 S HA 0.094 4.563 4.470 -0.002 0.000 0.223 346 S C 1.644 175.973 174.600 -0.451 0.000 1.019 346 S CA 0.629 58.105 58.200 -1.207 0.000 0.937 346 S CB 0.305 63.124 63.200 -0.636 0.000 0.788 346 S HN 0.489 nan 8.310 nan 0.000 0.511 347 G N 1.328 109.883 108.800 -0.408 0.000 2.162 347 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.260 347 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.260 347 G C -0.262 174.581 174.900 -0.095 0.000 0.976 347 G CA 0.265 45.172 45.100 -0.321 0.000 0.655 347 G HN 0.628 nan 8.290 nan 0.000 0.533 348 D N 0.941 121.379 120.400 0.063 0.000 2.339 348 D HA 0.448 5.087 4.640 -0.002 0.000 0.241 348 D C 1.903 178.366 176.300 0.270 0.000 1.183 348 D CA 0.450 54.551 54.000 0.169 0.000 0.859 348 D CB 0.857 41.787 40.800 0.218 0.000 1.067 348 D HN 0.289 nan 8.370 nan 0.000 0.484 349 S N 3.597 119.412 115.700 0.192 0.000 2.440 349 S HA -0.239 4.230 4.470 -0.002 0.000 0.238 349 S C 1.990 176.571 174.600 -0.031 0.000 1.010 349 S CA 0.402 58.684 58.200 0.137 0.000 0.972 349 S CB -0.221 63.014 63.200 0.058 0.000 0.774 349 S HN 0.537 nan 8.310 nan 0.000 0.501 350 L N 1.070 122.207 121.223 -0.144 0.000 1.990 350 L HA -0.045 4.294 4.340 -0.002 0.000 0.213 350 L C 2.016 178.730 176.870 -0.260 0.000 1.072 350 L CA 1.893 56.558 54.840 -0.293 0.000 0.755 350 L CB -1.161 40.580 42.059 -0.530 0.000 0.889 350 L HN 0.270 nan 8.230 nan 0.000 0.432 351 F N -0.852 119.116 119.950 0.031 0.000 2.216 351 F HA -0.190 4.336 4.527 -0.002 0.000 0.300 351 F C 2.463 178.209 175.800 -0.090 0.000 1.085 351 F CA 1.326 59.332 58.000 0.009 0.000 1.326 351 F CB -0.875 38.172 39.000 0.080 0.000 1.027 351 F HN 0.102 nan 8.300 nan 0.000 0.497 352 L N -0.189 120.978 121.223 -0.093 0.000 2.072 352 L HA -0.148 4.191 4.340 -0.002 0.000 0.205 352 L C 2.617 179.362 176.870 -0.209 0.000 1.079 352 L CA 1.252 55.852 54.840 -0.400 0.000 0.752 352 L CB -0.273 41.207 42.059 -0.966 0.000 0.906 352 L HN 0.069 nan 8.230 nan 0.000 0.436 353 R N -0.287 120.129 120.500 -0.139 0.000 2.081 353 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 353 R C 2.186 178.485 176.300 -0.000 0.000 1.131 353 R CA 1.009 57.065 56.100 -0.074 0.000 0.960 353 R CB -0.148 30.113 30.300 -0.066 0.000 0.856 353 R HN 0.265 nan 8.270 nan 0.000 0.436 354 K N 0.453 120.876 120.400 0.038 0.000 2.097 354 K HA -0.022 4.297 4.320 -0.002 0.000 0.205 354 K C 2.047 178.755 176.600 0.180 0.000 1.050 354 K CA 1.264 57.666 56.287 0.191 0.000 0.938 354 K CB -0.338 32.278 32.500 0.193 0.000 0.718 354 K HN 0.141 nan 8.250 nan 0.000 0.442 355 A N 1.426 124.268 122.820 0.037 0.000 1.902 355 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 355 A C 2.197 179.698 177.584 -0.139 0.000 1.181 355 A CA 1.841 53.842 52.037 -0.059 0.000 0.623 355 A CB -0.442 18.485 19.000 -0.122 0.000 0.818 355 A HN 0.450 nan 8.150 nan 0.000 0.443 356 E N -0.497 119.624 120.200 -0.131 0.000 2.106 356 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 356 E C 1.717 178.291 176.600 -0.044 0.000 0.984 356 E CA 1.144 57.463 56.400 -0.135 0.000 0.806 356 E CB -0.113 29.552 29.700 -0.059 0.000 0.750 356 E HN 0.574 nan 8.360 nan 0.000 0.458 357 D N 0.013 120.430 120.400 0.028 0.000 2.078 357 D HA -0.216 4.423 4.640 -0.002 0.000 0.193 357 D C 1.808 178.093 176.300 -0.024 0.000 0.990 357 D CA 1.109 55.160 54.000 0.085 0.000 0.827 357 D CB -0.492 40.454 40.800 0.243 0.000 0.975 357 D HN 0.251 nan 8.370 nan 0.000 0.451 358 F N 0.827 120.560 119.950 -0.361 0.000 2.095 358 F HA -0.085 4.441 4.527 -0.002 0.000 0.298 358 F C 2.327 177.898 175.800 -0.382 0.000 1.104 358 F CA 1.946 59.552 58.000 -0.657 0.000 1.232 358 F CB -0.343 38.142 39.000 -0.858 0.000 0.987 358 F HN 0.082 nan 8.300 nan 0.000 0.475 359 G N -0.322 108.288 108.800 -0.318 0.000 2.440 359 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.218 359 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.218 359 G C 1.317 176.185 174.900 -0.054 0.000 1.154 359 G CA 1.318 46.143 45.100 -0.458 0.000 0.767 359 G HN 0.380 nan 8.290 nan 0.000 0.552 360 N N 0.058 118.803 118.700 0.075 0.000 2.166 360 N HA -0.028 4.711 4.740 -0.002 0.000 0.186 360 N C 2.264 177.792 175.510 0.031 0.000 1.019 360 N CA 0.714 53.865 53.050 0.168 0.000 0.856 360 N CB -0.140 38.424 38.487 0.127 0.000 0.993 360 N HN 0.245 nan 8.380 nan 0.000 0.426 361 R N -0.332 120.100 120.500 -0.113 0.000 2.237 361 R HA 0.027 4.366 4.340 -0.002 0.000 0.219 361 R C 0.864 177.043 176.300 -0.203 0.000 1.080 361 R CA 0.457 56.456 56.100 -0.168 0.000 0.995 361 R CB 0.010 30.156 30.300 -0.257 0.000 0.875 361 R HN 0.150 nan 8.270 nan 0.000 0.462 362 L N -0.180 120.922 121.223 -0.201 0.000 2.307 362 L HA 0.043 4.382 4.340 -0.002 0.000 0.211 362 L C 1.932 178.910 176.870 0.179 0.000 1.099 362 L CA 1.239 56.025 54.840 -0.089 0.000 0.816 362 L CB -0.301 41.732 42.059 -0.043 0.000 0.952 362 L HN 0.120 nan 8.230 nan 0.000 0.455 363 M N -0.078 119.697 119.600 0.291 0.000 2.192 363 M HA -0.172 4.307 4.480 -0.002 0.000 0.259 363 M C -0.286 176.213 176.300 0.331 0.000 1.071 363 M CA 1.754 57.306 55.300 0.421 0.000 1.082 363 M CB -2.171 30.580 32.600 0.252 0.000 1.373 363 M HN 0.086 nan 8.290 nan 0.000 0.408 364 P HA -0.070 nan 4.420 nan 0.000 0.223 364 P C 1.111 178.491 177.300 0.133 0.000 1.144 364 P CA 1.467 64.642 63.100 0.126 0.000 0.783 364 P CB -0.209 31.528 31.700 0.061 0.000 0.771 365 A N -1.557 121.301 122.820 0.063 0.000 2.067 365 A HA -0.107 4.212 4.320 -0.002 0.000 0.219 365 A C 1.473 178.938 177.584 -0.198 0.000 1.158 365 A CA 1.040 53.032 52.037 -0.074 0.000 0.661 365 A CB -1.508 17.313 19.000 -0.299 0.000 0.801 365 A HN 0.154 nan 8.150 nan 0.000 0.452 366 F N -0.198 119.758 119.950 0.011 0.000 2.797 366 F HA 0.172 4.698 4.527 -0.002 0.000 0.302 366 F C 1.987 177.750 175.800 -0.061 0.000 1.130 366 F CA 0.685 58.652 58.000 -0.055 0.000 1.387 366 F CB -0.062 38.912 39.000 -0.043 0.000 1.107 366 F HN 0.203 nan 8.300 nan 0.000 0.577 367 R N 1.086 121.669 120.500 0.139 0.000 3.247 367 R HA 0.430 4.769 4.340 -0.002 0.000 0.212 367 R C -0.116 176.213 176.300 0.049 0.000 1.604 367 R CA 0.334 56.500 56.100 0.110 0.000 1.279 367 R CB -1.104 29.284 30.300 0.147 0.000 1.277 367 R HN 0.115 nan 8.270 nan 0.000 0.669 368 T N 0.482 114.992 114.554 -0.073 0.000 2.901 368 T HA 0.523 4.872 4.350 -0.002 0.000 0.293 368 T C -1.837 172.829 174.700 -0.058 0.000 1.084 368 T CA -1.459 60.542 62.100 -0.165 0.000 1.008 368 T CB 2.001 70.573 68.868 -0.493 0.000 1.170 368 T HN 0.214 nan 8.240 nan 0.000 0.509 369 P HA -0.065 nan 4.420 nan 0.000 0.216 369 P C 1.305 178.578 177.300 -0.046 0.000 1.150 369 P CA 1.136 64.242 63.100 0.010 0.000 0.837 369 P CB 0.145 31.884 31.700 0.065 0.000 0.786 370 S N -2.062 113.579 115.700 -0.099 0.000 2.503 370 S HA 0.118 4.587 4.470 -0.002 0.000 0.217 370 S C 1.025 175.495 174.600 -0.217 0.000 0.999 370 S CA 0.272 58.359 58.200 -0.189 0.000 0.914 370 S CB -0.525 62.528 63.200 -0.245 0.000 0.782 370 S HN 0.063 nan 8.310 nan 0.000 0.520 371 K N -0.512 119.799 120.400 -0.147 0.000 3.548 371 K HA -0.095 4.224 4.320 -0.002 0.000 0.296 371 K C -0.715 175.848 176.600 -0.062 0.000 1.324 371 K CA 0.841 57.084 56.287 -0.074 0.000 0.976 371 K CB -1.612 30.854 32.500 -0.057 0.000 1.294 371 K HN 0.368 nan 8.250 nan 0.000 0.464 372 I N 3.351 123.816 120.570 -0.175 0.000 2.452 372 I HA 0.090 4.259 4.170 -0.002 0.000 0.287 372 I C -1.481 174.487 176.117 -0.247 0.000 1.079 372 I CA -2.138 59.064 61.300 -0.163 0.000 1.387 372 I CB -0.156 37.732 38.000 -0.187 0.000 1.404 372 I HN -0.051 nan 8.210 nan 0.000 0.522 373 P HA 0.032 nan 4.420 nan 0.000 0.269 373 P C -0.660 176.434 177.300 -0.343 0.000 1.215 373 P CA 0.043 62.860 63.100 -0.471 0.000 0.780 373 P CB 0.507 31.682 31.700 -0.875 0.000 0.898 374 Y N 0.235 120.394 120.300 -0.236 0.000 2.330 374 Y HA -0.023 4.526 4.550 -0.001 0.000 0.341 374 Y C 2.411 178.214 175.900 -0.162 0.000 1.278 374 Y CA 0.130 58.134 58.100 -0.160 0.000 1.453 374 Y CB 0.270 38.651 38.460 -0.130 0.000 1.342 374 Y HN 0.347 nan 8.280 nan 0.000 0.590 375 S N -0.354 115.407 115.700 0.102 0.000 2.387 375 S HA -0.063 4.406 4.470 -0.002 0.000 0.226 375 S C -0.260 174.338 174.600 -0.004 0.000 1.026 375 S CA 0.815 59.046 58.200 0.051 0.000 0.972 375 S CB -0.030 63.232 63.200 0.104 0.000 0.814 375 S HN 0.558 nan 8.310 nan 0.000 0.477 376 D N -0.056 120.280 120.400 -0.107 0.000 2.419 376 D HA 0.597 5.236 4.640 -0.002 0.000 0.234 376 D C -1.122 174.968 176.300 -0.350 0.000 1.014 376 D CA -0.268 53.583 54.000 -0.249 0.000 0.919 376 D CB 2.468 43.039 40.800 -0.381 0.000 1.366 376 D HN 0.013 nan 8.370 nan 0.000 0.490 377 V N 1.145 120.886 119.914 -0.289 0.000 2.817 377 V HA 0.271 4.391 4.120 -0.002 0.000 0.303 377 V C -1.422 174.562 176.094 -0.185 0.000 1.151 377 V CA -0.773 61.389 62.300 -0.230 0.000 0.929 377 V CB 2.135 33.857 31.823 -0.168 0.000 1.030 377 V HN 0.573 nan 8.190 nan 0.000 0.427 378 N N 4.759 123.389 118.700 -0.117 0.000 2.406 378 N HA 0.302 5.041 4.740 -0.002 0.000 0.251 378 N C 1.403 176.876 175.510 -0.062 0.000 1.069 378 N CA -0.005 53.012 53.050 -0.054 0.000 0.947 378 N CB 0.935 39.427 38.487 0.008 0.000 1.111 378 N HN 0.769 nan 8.380 nan 0.000 0.497 379 I N 0.787 121.309 120.570 -0.081 0.000 2.700 379 I HA 0.057 4.226 4.170 -0.002 0.000 0.261 379 I C 1.463 177.577 176.117 -0.004 0.000 1.219 379 I CA 1.066 62.313 61.300 -0.089 0.000 1.463 379 I CB -0.122 37.818 38.000 -0.100 0.000 1.092 379 I HN 0.498 nan 8.210 nan 0.000 0.452 380 G N 1.273 110.091 108.800 0.029 0.000 2.559 380 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.209 380 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.209 380 G C 1.669 176.589 174.900 0.034 0.000 1.151 380 G CA 0.865 45.995 45.100 0.050 0.000 0.824 380 G HN 0.480 nan 8.290 nan 0.000 0.543 381 T N -2.758 111.813 114.554 0.028 0.000 3.054 381 T HA 0.347 4.696 4.350 -0.002 0.000 0.259 381 T C 1.935 176.646 174.700 0.018 0.000 1.092 381 T CA 1.172 63.288 62.100 0.026 0.000 1.121 381 T CB 0.069 68.956 68.868 0.031 0.000 0.912 381 T HN 1.357 nan 8.240 nan 0.000 0.489 382 G N 1.088 109.893 108.800 0.007 0.000 2.141 382 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.242 382 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.242 382 G C 0.095 175.001 174.900 0.009 0.000 0.982 382 G CA 0.116 45.218 45.100 0.005 0.000 0.662 382 G HN 1.572 nan 8.290 nan 0.000 0.527 383 V N -2.123 117.794 119.914 0.005 0.000 2.435 383 V HA 0.956 5.075 4.120 -0.002 0.000 0.290 383 V C 0.335 176.408 176.094 -0.035 0.000 1.030 383 V CA -0.326 61.978 62.300 0.006 0.000 0.881 383 V CB 1.477 33.316 31.823 0.027 0.000 0.983 383 V HN 1.682 nan 8.190 nan 0.000 0.445 384 A N 4.301 127.081 122.820 -0.067 0.000 2.311 384 A HA 1.042 5.361 4.320 -0.002 0.000 0.334 384 A C -0.444 176.898 177.584 -0.404 0.000 1.139 384 A CA -0.237 51.689 52.037 -0.185 0.000 0.830 384 A CB 1.071 20.072 19.000 0.002 0.000 1.234 384 A HN 1.968 nan 8.150 nan 0.000 0.483 385 H N -1.879 116.924 119.070 -0.445 0.000 3.003 385 H HA 0.673 5.228 4.556 -0.002 0.000 0.327 385 H C -3.514 171.641 175.328 -0.288 0.000 1.353 385 H CA -1.876 53.798 56.048 -0.623 0.000 1.142 385 H CB 0.259 29.835 29.762 -0.310 0.000 1.864 385 H HN 0.357 nan 8.280 nan 0.000 0.529 386 P HA 0.226 nan 4.420 nan 0.000 0.275 386 P C -2.476 174.984 177.300 0.267 0.000 1.266 386 P CA -1.130 62.093 63.100 0.206 0.000 0.793 386 P CB -0.110 31.700 31.700 0.183 0.000 1.074 387 P HA -0.010 nan 4.420 nan 0.000 0.269 387 P C 0.126 177.509 177.300 0.139 0.000 1.217 387 P CA 0.055 63.262 63.100 0.179 0.000 0.783 387 P CB 0.198 31.986 31.700 0.147 0.000 0.898 392 D N 0.437 120.852 120.400 0.026 0.000 2.627 392 D HA 0.747 5.386 4.640 -0.002 0.000 0.259 392 D C -0.478 175.903 176.300 0.134 0.000 1.164 392 D CA -0.602 53.439 54.000 0.068 0.000 1.087 392 D CB 0.495 41.359 40.800 0.107 0.000 1.217 392 D HN 0.338 nan 8.370 nan 0.000 0.630 393 S N -0.841 114.935 115.700 0.128 0.000 2.651 393 S HA 0.588 5.057 4.470 -0.002 0.000 0.291 393 S C -0.363 174.325 174.600 0.147 0.000 1.141 393 S CA -0.899 57.368 58.200 0.112 0.000 1.027 393 S CB 1.327 64.533 63.200 0.010 0.000 1.043 393 S HN 0.545 nan 8.310 nan 0.000 0.530 394 T N -0.642 113.927 114.554 0.024 0.000 2.889 394 T HA 0.344 4.693 4.350 -0.002 0.000 0.291 394 T C 1.304 175.876 174.700 -0.213 0.000 0.995 394 T CA -0.797 61.172 62.100 -0.218 0.000 1.092 394 T CB 0.695 69.371 68.868 -0.319 0.000 0.954 394 T HN 0.188 nan 8.240 nan 0.000 0.506 395 V N 3.355 123.116 119.914 -0.255 0.000 2.287 395 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 395 V C 3.102 179.072 176.094 -0.208 0.000 1.053 395 V CA 2.416 64.609 62.300 -0.178 0.000 1.027 395 V CB -1.575 30.125 31.823 -0.206 0.000 0.646 395 V HN 1.085 nan 8.190 nan 0.000 0.447 396 A N -0.660 121.986 122.820 -0.290 0.000 1.933 396 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 396 A C 2.188 179.497 177.584 -0.459 0.000 1.175 396 A CA 1.842 53.689 52.037 -0.318 0.000 0.628 396 A CB -0.456 18.320 19.000 -0.372 0.000 0.814 396 A HN 0.641 nan 8.150 nan 0.000 0.444 397 E N -0.364 119.534 120.200 -0.503 0.000 2.077 397 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 397 E C 1.992 178.507 176.600 -0.141 0.000 0.989 397 E CA 1.676 57.784 56.400 -0.488 0.000 0.800 397 E CB -0.295 29.247 29.700 -0.263 0.000 0.746 397 E HN 0.659 nan 8.360 nan 0.000 0.452 398 V N -0.744 119.107 119.914 -0.104 0.000 3.306 398 V HA 0.018 4.137 4.120 -0.002 0.000 0.264 398 V C 1.767 177.877 176.094 0.026 0.000 1.149 398 V CA 1.488 63.764 62.300 -0.040 0.000 1.143 398 V CB -0.205 31.587 31.823 -0.051 0.000 0.767 398 V HN 0.233 nan 8.190 nan 0.000 0.476 399 T N -3.724 110.845 114.554 0.024 0.000 3.129 399 T HA 0.310 4.659 4.350 -0.002 0.000 0.267 399 T C 0.830 175.577 174.700 0.078 0.000 1.018 399 T CA 0.539 62.709 62.100 0.118 0.000 0.903 399 T CB 0.066 69.086 68.868 0.253 0.000 1.067 399 T HN 0.371 nan 8.240 nan 0.000 0.549 400 S N 1.464 117.153 115.700 -0.019 0.000 2.751 400 S HA 0.408 4.877 4.470 -0.002 0.000 0.247 400 S C 0.801 175.462 174.600 0.101 0.000 1.103 400 S CA -0.672 57.354 58.200 -0.289 0.000 1.090 400 S CB -0.309 62.679 63.200 -0.354 0.000 0.928 400 S HN 0.735 nan 8.310 nan 0.000 0.502 401 I N -3.230 117.531 120.570 0.319 0.000 4.442 401 I HA 0.354 4.523 4.170 -0.002 0.000 0.331 401 I C 1.295 177.684 176.117 0.453 0.000 1.364 401 I CA -0.221 61.321 61.300 0.403 0.000 1.207 401 I CB 0.216 38.340 38.000 0.207 0.000 1.298 401 I HN -0.082 nan 8.210 nan 0.000 0.463 402 Q N 1.840 121.907 119.800 0.445 0.000 2.079 402 Q HA 0.060 4.399 4.340 -0.002 0.000 0.200 402 Q C 2.195 178.359 176.000 0.274 0.000 0.974 402 Q CA 1.870 57.868 55.803 0.326 0.000 0.840 402 Q CB -0.291 28.598 28.738 0.252 0.000 0.898 402 Q HN 0.560 nan 8.270 nan 0.000 0.430 403 L N 0.214 121.536 121.223 0.165 0.000 2.012 403 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 403 L C 2.062 179.031 176.870 0.165 0.000 1.073 403 L CA 1.477 56.313 54.840 -0.006 0.000 0.748 403 L CB -0.448 41.458 42.059 -0.254 0.000 0.891 403 L HN 0.220 nan 8.230 nan 0.000 0.431 404 E N -0.170 120.201 120.200 0.284 0.000 2.051 404 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 404 E C 1.988 178.716 176.600 0.214 0.000 0.991 404 E CA 1.432 57.983 56.400 0.252 0.000 0.799 404 E CB -0.372 29.504 29.700 0.293 0.000 0.748 404 E HN 0.323 nan 8.360 nan 0.000 0.449 405 F N 0.521 120.560 119.950 0.148 0.000 2.186 405 F HA -0.079 4.447 4.527 -0.002 0.000 0.299 405 F C 2.406 178.320 175.800 0.190 0.000 1.090 405 F CA 0.929 59.012 58.000 0.138 0.000 1.307 405 F CB 0.005 39.123 39.000 0.196 0.000 1.019 405 F HN -0.130 nan 8.300 nan 0.000 0.489 406 R N 0.024 120.768 120.500 0.408 0.000 2.073 406 R HA -0.200 4.139 4.340 -0.002 0.000 0.234 406 R C 2.090 178.670 176.300 0.466 0.000 1.134 406 R CA 1.688 58.054 56.100 0.443 0.000 0.952 406 R CB -0.371 30.209 30.300 0.465 0.000 0.850 406 R HN 0.114 nan 8.270 nan 0.000 0.433 407 E N 0.661 121.109 120.200 0.414 0.000 2.110 407 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 407 E C 1.681 178.383 176.600 0.170 0.000 0.988 407 E CA 0.895 57.516 56.400 0.369 0.000 0.804 407 E CB -0.205 29.685 29.700 0.315 0.000 0.745 407 E HN 0.145 nan 8.360 nan 0.000 0.458 408 L N 0.054 121.303 121.223 0.043 0.000 2.083 408 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 408 L C 2.233 179.114 176.870 0.018 0.000 1.083 408 L CA 1.873 56.633 54.840 -0.132 0.000 0.752 408 L CB -0.810 40.924 42.059 -0.542 0.000 0.899 408 L HN 0.059 nan 8.230 nan 0.000 0.433 409 S N -0.707 115.100 115.700 0.178 0.000 2.368 409 S HA -0.175 4.294 4.470 -0.002 0.000 0.224 409 S C 2.093 176.728 174.600 0.059 0.000 1.029 409 S CA 1.199 59.536 58.200 0.229 0.000 0.988 409 S CB -0.337 62.997 63.200 0.222 0.000 0.838 409 S HN 0.454 nan 8.310 nan 0.000 0.462 410 R N 0.837 121.334 120.500 -0.005 0.000 2.081 410 R HA -0.039 4.300 4.340 -0.002 0.000 0.235 410 R C 1.980 178.236 176.300 -0.072 0.000 1.131 410 R CA 1.227 57.239 56.100 -0.147 0.000 0.960 410 R CB -0.334 29.788 30.300 -0.295 0.000 0.856 410 R HN 0.381 nan 8.270 nan 0.000 0.436 411 L N -0.178 121.040 121.223 -0.009 0.000 2.179 411 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 411 L C 2.336 179.182 176.870 -0.039 0.000 1.096 411 L CA 1.489 56.320 54.840 -0.015 0.000 0.779 411 L CB -0.217 41.820 42.059 -0.035 0.000 0.922 411 L HN 0.371 nan 8.230 nan 0.000 0.443 412 T N -4.775 109.771 114.554 -0.013 0.000 3.037 412 T HA 0.236 4.586 4.350 -0.002 0.000 0.252 412 T C 1.560 176.269 174.700 0.014 0.000 1.073 412 T CA 0.576 62.680 62.100 0.006 0.000 1.091 412 T CB 0.754 69.666 68.868 0.074 0.000 0.935 412 T HN 0.389 nan 8.240 nan 0.000 0.488 413 G N 1.529 110.334 108.800 0.009 0.000 2.205 413 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.261 413 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.261 413 G C -0.123 174.773 174.900 -0.008 0.000 0.980 413 G CA 0.154 45.246 45.100 -0.014 0.000 0.632 413 G HN 0.712 nan 8.290 nan 0.000 0.533 414 D N 0.848 121.266 120.400 0.030 0.000 2.393 414 D HA 0.384 5.023 4.640 -0.002 0.000 0.232 414 D C 1.467 177.728 176.300 -0.065 0.000 1.192 414 D CA -0.291 53.686 54.000 -0.039 0.000 0.882 414 D CB 0.405 41.186 40.800 -0.031 0.000 1.038 414 D HN 0.378 nan 8.370 nan 0.000 0.499 415 K N 2.653 122.997 120.400 -0.093 0.000 2.504 415 K HA -0.101 4.218 4.320 -0.002 0.000 0.195 415 K C 1.855 178.374 176.600 -0.135 0.000 1.036 415 K CA 0.457 56.701 56.287 -0.071 0.000 0.984 415 K CB 0.273 32.738 32.500 -0.058 0.000 0.788 415 K HN 0.446 nan 8.250 nan 0.000 0.488 416 K N 0.523 120.737 120.400 -0.309 0.000 2.147 416 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 416 K C 1.480 177.903 176.600 -0.295 0.000 1.049 416 K CA 1.349 57.425 56.287 -0.352 0.000 0.936 416 K CB -0.359 31.870 32.500 -0.452 0.000 0.722 416 K HN 0.030 nan 8.250 nan 0.000 0.446 417 F N 2.044 122.005 119.950 0.018 0.000 2.075 417 F HA -0.156 4.370 4.527 -0.002 0.000 0.297 417 F C 3.103 179.000 175.800 0.162 0.000 1.113 417 F CA 1.475 59.569 58.000 0.157 0.000 1.218 417 F CB -0.601 38.464 39.000 0.108 0.000 0.984 417 F HN 0.112 nan 8.300 nan 0.000 0.472 418 Q N 0.793 120.777 119.800 0.307 0.000 2.061 418 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 418 Q C 1.991 178.048 176.000 0.094 0.000 0.984 418 Q CA 1.999 57.936 55.803 0.223 0.000 0.846 418 Q CB -0.172 28.681 28.738 0.192 0.000 0.902 418 Q HN 0.501 nan 8.270 nan 0.000 0.421 419 E N -0.065 120.146 120.200 0.018 0.000 2.110 419 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 419 E C 1.912 178.454 176.600 -0.097 0.000 0.988 419 E CA 0.922 57.301 56.400 -0.034 0.000 0.804 419 E CB -0.141 29.523 29.700 -0.060 0.000 0.745 419 E HN 0.496 nan 8.360 nan 0.000 0.458 420 A N 0.895 123.586 122.820 -0.215 0.000 1.873 420 A HA -0.118 4.201 4.320 -0.002 0.000 0.215 420 A C 2.435 179.812 177.584 -0.344 0.000 1.186 420 A CA 1.047 52.815 52.037 -0.449 0.000 0.616 420 A CB -0.700 17.677 19.000 -1.038 0.000 0.823 420 A HN 0.184 nan 8.150 nan 0.000 0.442 421 V N 0.346 120.109 119.914 -0.251 0.000 2.427 421 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 421 V C 2.299 178.418 176.094 0.042 0.000 1.051 421 V CA 2.388 64.649 62.300 -0.065 0.000 1.048 421 V CB -0.558 31.259 31.823 -0.011 0.000 0.666 421 V HN 0.686 nan 8.190 nan 0.000 0.456 422 E N -0.409 119.819 120.200 0.047 0.000 2.204 422 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 422 E C 2.106 178.743 176.600 0.062 0.000 0.989 422 E CA 1.028 57.471 56.400 0.072 0.000 0.824 422 E CB -0.069 29.676 29.700 0.076 0.000 0.756 422 E HN 0.417 nan 8.360 nan 0.000 0.477 423 K N 1.311 121.731 120.400 0.033 0.000 2.057 423 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 423 K C 1.922 178.572 176.600 0.083 0.000 1.049 423 K CA 1.081 57.392 56.287 0.041 0.000 0.931 423 K CB -0.428 32.072 32.500 0.001 0.000 0.714 423 K HN -0.063 nan 8.250 nan 0.000 0.440 424 V N 0.693 120.660 119.914 0.088 0.000 2.255 424 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 424 V C 2.145 178.329 176.094 0.150 0.000 1.051 424 V CA 2.449 64.818 62.300 0.116 0.000 1.018 424 V CB -0.948 30.948 31.823 0.122 0.000 0.641 424 V HN 0.474 nan 8.190 nan 0.000 0.445 425 T N -0.794 113.846 114.554 0.142 0.000 2.684 425 T HA -0.310 4.039 4.350 -0.002 0.000 0.267 425 T C 1.967 176.768 174.700 0.168 0.000 1.036 425 T CA 2.040 64.237 62.100 0.163 0.000 1.148 425 T CB -0.283 68.668 68.868 0.139 0.000 0.863 425 T HN 0.406 nan 8.240 nan 0.000 0.436 426 Q N 0.380 120.262 119.800 0.136 0.000 2.079 426 Q HA -0.119 4.220 4.340 -0.002 0.000 0.200 426 Q C 2.028 178.128 176.000 0.165 0.000 0.974 426 Q CA 1.579 57.459 55.803 0.128 0.000 0.840 426 Q CB -0.529 28.261 28.738 0.086 0.000 0.898 426 Q HN 0.721 nan 8.270 nan 0.000 0.430 427 H N -0.469 118.635 119.070 0.057 0.000 2.321 427 H HA -0.096 4.460 4.556 -0.002 0.000 0.300 427 H C 1.631 176.955 175.328 -0.006 0.000 1.087 427 H CA 1.603 57.659 56.048 0.013 0.000 1.319 427 H CB 0.220 29.965 29.762 -0.028 0.000 1.379 427 H HN 0.251 nan 8.280 nan 0.000 0.501 428 I N 1.024 121.609 120.570 0.026 0.000 2.226 428 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 428 I C 2.638 178.784 176.117 0.049 0.000 1.100 428 I CA 1.275 62.560 61.300 -0.025 0.000 1.374 428 I CB -1.556 36.525 38.000 0.136 0.000 1.057 428 I HN 0.492 nan 8.210 nan 0.000 0.413 429 H N 1.204 120.301 119.070 0.045 0.000 2.390 429 H HA -0.146 4.409 4.556 -0.002 0.000 0.298 429 H C 1.897 177.236 175.328 0.018 0.000 1.106 429 H CA 1.892 57.979 56.048 0.065 0.000 1.297 429 H CB 0.120 29.923 29.762 0.067 0.000 1.375 429 H HN 0.338 nan 8.280 nan 0.000 0.509 430 G N 0.572 109.344 108.800 -0.047 0.000 3.088 430 G HA2 0.121 4.080 3.960 -0.002 0.000 0.217 430 G HA3 0.121 4.080 3.960 -0.002 0.000 0.217 430 G C 0.217 175.021 174.900 -0.160 0.000 1.159 430 G CA -0.392 44.640 45.100 -0.112 0.000 0.760 430 G HN 0.175 nan 8.290 nan 0.000 0.550 431 L N 2.890 123.978 121.223 -0.225 0.000 2.410 431 L HA 0.384 4.723 4.340 -0.002 0.000 0.273 431 L C 0.954 177.816 176.870 -0.015 0.000 1.152 431 L CA -0.450 54.237 54.840 -0.256 0.000 0.855 431 L CB 1.006 42.723 42.059 -0.571 0.000 1.129 431 L HN 0.150 nan 8.230 nan 0.000 0.463 432 S N 2.289 117.998 115.700 0.015 0.000 2.652 432 S HA 0.778 5.247 4.470 -0.002 0.000 0.270 432 S C 0.757 175.496 174.600 0.232 0.000 1.243 432 S CA -0.054 58.203 58.200 0.094 0.000 0.999 432 S CB 1.518 64.748 63.200 0.051 0.000 0.973 432 S HN 1.399 nan 8.310 nan 0.000 0.544 433 G N 0.262 109.178 108.800 0.192 0.000 2.192 433 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.193 433 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.193 433 G C -0.195 174.776 174.900 0.118 0.000 0.999 433 G CA -0.237 44.987 45.100 0.208 0.000 0.659 433 G HN 0.770 nan 8.290 nan 0.000 0.503 434 K N 0.047 120.504 120.400 0.096 0.000 2.090 434 K HA 0.596 4.915 4.320 -0.002 0.000 0.250 434 K C -0.015 176.564 176.600 -0.034 0.000 1.004 434 K CA -0.561 55.740 56.287 0.024 0.000 0.919 434 K CB 1.191 33.703 32.500 0.020 0.000 1.045 434 K HN 0.069 nan 8.250 nan 0.000 0.471 435 K N 2.074 122.330 120.400 -0.240 0.000 2.527 435 K HA 0.036 4.355 4.320 -0.002 0.000 0.240 435 K C -1.144 175.225 176.600 -0.385 0.000 0.989 435 K CA -0.160 55.844 56.287 -0.471 0.000 0.985 435 K CB 0.384 32.221 32.500 -1.105 0.000 1.221 435 K HN 0.557 nan 8.250 nan 0.000 0.458 436 D N 3.604 123.902 120.400 -0.169 0.000 2.689 436 D HA -0.209 4.430 4.640 -0.002 0.000 0.237 436 D C 0.688 176.967 176.300 -0.035 0.000 1.148 436 D CA 1.778 55.740 54.000 -0.063 0.000 0.656 436 D CB -0.882 39.936 40.800 0.030 0.000 1.050 436 D HN 1.104 nan 8.370 nan 0.000 0.426 437 G N -1.190 107.608 108.800 -0.004 0.000 2.268 437 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.240 437 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.240 437 G C 0.441 175.457 174.900 0.194 0.000 1.010 437 G CA 0.196 45.356 45.100 0.100 0.000 0.618 437 G HN 0.452 nan 8.290 nan 0.000 0.516 438 L N 2.019 123.273 121.223 0.051 0.000 2.367 438 L HA 0.535 4.874 4.340 -0.002 0.000 0.275 438 L C 1.105 178.054 176.870 0.132 0.000 1.129 438 L CA -0.664 54.256 54.840 0.133 0.000 0.839 438 L CB 1.249 43.178 42.059 -0.217 0.000 1.133 438 L HN 0.296 nan 8.230 nan 0.000 0.453 439 V N 1.787 121.766 119.914 0.109 0.000 2.612 439 V HA 0.615 4.734 4.120 -0.002 0.000 0.301 439 V C -2.392 173.498 176.094 -0.339 0.000 1.046 439 V CA -2.347 59.757 62.300 -0.325 0.000 0.946 439 V CB 1.178 32.543 31.823 -0.762 0.000 1.003 439 V HN 0.505 nan 8.190 nan 0.000 0.459 440 P HA 0.356 nan 4.420 nan 0.000 0.274 440 P C 0.683 177.690 177.300 -0.488 0.000 1.260 440 P CA -0.276 62.429 63.100 -0.659 0.000 0.793 440 P CB 0.423 31.756 31.700 -0.612 0.000 1.048 441 M N -1.231 118.110 119.600 -0.433 0.000 2.447 441 M HA 0.126 4.605 4.480 -0.002 0.000 0.264 441 M C -0.152 175.607 176.300 -0.902 0.000 1.095 441 M CA 1.321 56.230 55.300 -0.652 0.000 1.125 441 M CB -0.072 32.047 32.600 -0.801 0.000 1.389 441 M HN 0.223 nan 8.290 nan 0.000 0.459 442 F N -0.538 119.307 119.950 -0.176 0.000 2.611 442 F HA 0.673 5.199 4.527 -0.001 0.000 0.324 442 F C -0.605 175.253 175.800 0.096 0.000 1.061 442 F CA -1.283 56.661 58.000 -0.093 0.000 0.954 442 F CB 1.761 40.629 39.000 -0.221 0.000 1.301 442 F HN -0.265 nan 8.300 nan 0.000 0.482 443 I N 1.617 122.350 120.570 0.272 0.000 2.644 443 I HA 0.359 4.528 4.170 -0.002 0.000 0.291 443 I C -1.523 174.647 176.117 0.089 0.000 1.180 443 I CA -0.544 60.862 61.300 0.176 0.000 1.040 443 I CB 1.652 39.700 38.000 0.080 0.000 1.255 443 I HN 0.650 nan 8.210 nan 0.000 0.422 444 N N 3.583 122.318 118.700 0.058 0.000 2.470 444 N HA 0.151 4.890 4.740 -0.002 0.000 0.268 444 N C 1.119 176.567 175.510 -0.103 0.000 1.136 444 N CA 0.422 53.468 53.050 -0.007 0.000 0.961 444 N CB 1.268 39.773 38.487 0.030 0.000 1.067 444 N HN 0.666 nan 8.380 nan 0.000 0.468 445 T N 0.459 114.870 114.554 -0.237 0.000 3.035 445 T HA -0.072 4.277 4.350 -0.002 0.000 0.268 445 T C 1.047 175.557 174.700 -0.316 0.000 1.109 445 T CA 1.050 62.934 62.100 -0.361 0.000 1.119 445 T CB -0.257 68.273 68.868 -0.564 0.000 0.900 445 T HN 0.524 nan 8.240 nan 0.000 0.503 446 H N 1.552 120.588 119.070 -0.056 0.000 2.388 446 H HA 0.228 4.783 4.556 -0.002 0.000 0.304 446 H C 2.835 178.141 175.328 -0.036 0.000 1.049 446 H CA 1.493 57.517 56.048 -0.039 0.000 1.371 446 H CB -0.373 29.392 29.762 0.006 0.000 1.436 446 H HN 0.609 nan 8.280 nan 0.000 0.544 447 S N -0.518 115.238 115.700 0.093 0.000 2.458 447 S HA 0.127 4.596 4.470 -0.002 0.000 0.223 447 S C 1.849 176.461 174.600 0.020 0.000 1.019 447 S CA 0.703 58.936 58.200 0.055 0.000 0.937 447 S CB 0.035 63.272 63.200 0.062 0.000 0.788 447 S HN 0.596 nan 8.310 nan 0.000 0.511 448 G N 1.013 109.800 108.800 -0.021 0.000 2.155 448 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.257 448 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.257 448 G C -0.100 174.845 174.900 0.076 0.000 0.983 448 G CA 0.615 45.691 45.100 -0.039 0.000 0.676 448 G HN 0.558 nan 8.290 nan 0.000 0.528 449 L N -0.618 120.616 121.223 0.017 0.000 2.352 449 L HA 0.675 5.014 4.340 -0.002 0.000 0.269 449 L C 0.911 177.789 176.870 0.013 0.000 1.034 449 L CA -1.356 53.469 54.840 -0.025 0.000 0.806 449 L CB 0.997 43.077 42.059 0.035 0.000 1.244 449 L HN 0.040 nan 8.230 nan 0.000 0.447 450 F N 0.354 120.332 119.950 0.046 0.000 2.506 450 F HA 0.189 4.715 4.527 -0.002 0.000 0.351 450 F C 1.044 176.888 175.800 0.073 0.000 1.136 450 F CA -0.097 57.926 58.000 0.038 0.000 1.298 450 F CB 1.184 40.184 39.000 0.001 0.000 1.145 450 F HN 0.525 nan 8.300 nan 0.000 0.593 451 T N -1.901 112.864 114.554 0.352 0.000 2.883 451 T HA 0.315 4.664 4.350 -0.002 0.000 0.284 451 T C -0.392 174.526 174.700 0.363 0.000 1.041 451 T CA -0.835 61.445 62.100 0.299 0.000 1.007 451 T CB 1.193 70.257 68.868 0.326 0.000 1.220 451 T HN 0.741 nan 8.240 nan 0.000 0.552 452 H N 0.007 119.121 119.070 0.072 0.000 2.692 452 H HA -0.117 4.438 4.556 -0.002 0.000 0.316 452 H C -0.210 175.080 175.328 -0.063 0.000 1.176 452 H CA 0.156 56.232 56.048 0.047 0.000 1.142 452 H CB -1.679 28.179 29.762 0.160 0.000 1.475 452 H HN 0.461 nan 8.280 nan 0.000 0.423 453 L N -0.254 120.994 121.223 0.042 0.000 2.482 453 L HA 0.132 4.471 4.340 -0.002 0.000 0.273 453 L C 1.777 178.561 176.870 -0.143 0.000 1.228 453 L CA 1.151 55.954 54.840 -0.063 0.000 0.827 453 L CB 0.398 42.484 42.059 0.044 0.000 1.099 453 L HN 0.588 nan 8.230 nan 0.000 0.494 454 G N 1.356 109.993 108.800 -0.271 0.000 2.184 454 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.264 454 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.264 454 G C -0.066 174.465 174.900 -0.615 0.000 0.975 454 G CA 0.084 45.060 45.100 -0.207 0.000 0.642 454 G HN 0.379 nan 8.290 nan 0.000 0.536 455 V N 1.092 120.422 119.914 -0.973 0.000 2.409 455 V HA 0.765 4.884 4.120 -0.002 0.000 0.291 455 V C -0.512 175.032 176.094 -0.917 0.000 1.020 455 V CA -0.680 61.195 62.300 -0.709 0.000 0.848 455 V CB 1.057 32.638 31.823 -0.404 0.000 0.990 455 V HN 0.257 nan 8.190 nan 0.000 0.430 456 F N 2.277 122.150 119.950 -0.129 0.000 2.556 456 F HA 0.789 5.316 4.527 -0.001 0.000 0.314 456 F C 0.215 175.978 175.800 -0.062 0.000 1.106 456 F CA -0.577 57.363 58.000 -0.099 0.000 0.911 456 F CB 2.369 41.308 39.000 -0.102 0.000 1.190 456 F HN 0.418 nan 8.300 nan 0.000 0.448 457 T N 1.732 116.355 114.554 0.116 0.000 2.843 457 T HA 0.547 4.896 4.350 -0.002 0.000 0.302 457 T C -0.925 173.842 174.700 0.113 0.000 1.232 457 T CA -0.310 61.834 62.100 0.074 0.000 1.009 457 T CB 1.378 70.258 68.868 0.020 0.000 1.254 457 T HN 0.523 nan 8.240 nan 0.000 0.504 458 L N 2.616 123.897 121.223 0.098 0.000 2.910 458 L HA 0.524 4.863 4.340 -0.002 0.000 0.252 458 L C 1.226 178.220 176.870 0.207 0.000 1.195 458 L CA 0.312 55.249 54.840 0.162 0.000 1.003 458 L CB -0.062 42.030 42.059 0.056 0.000 1.328 458 L HN 0.818 nan 8.230 nan 0.000 0.540 459 G N -1.032 107.839 108.800 0.119 0.000 2.714 459 G HA2 0.518 4.477 3.960 -0.002 0.000 0.197 459 G HA3 0.518 4.477 3.960 -0.002 0.000 0.197 459 G C -0.138 174.786 174.900 0.040 0.000 1.449 459 G CA -0.036 45.121 45.100 0.095 0.000 1.065 459 G HN 0.285 nan 8.290 nan 0.000 0.575 460 A N -1.403 121.425 122.820 0.012 0.000 2.555 460 A HA 0.416 4.735 4.320 -0.002 0.000 0.233 460 A C 1.281 178.800 177.584 -0.107 0.000 1.060 460 A CA 1.232 53.249 52.037 -0.033 0.000 0.759 460 A CB -0.234 18.762 19.000 -0.006 0.000 0.995 460 A HN 0.935 nan 8.150 nan 0.000 0.506 461 R N -0.520 119.870 120.500 -0.183 0.000 3.728 461 R HA -0.272 4.067 4.340 -0.002 0.000 0.478 461 R C 0.772 176.899 176.300 -0.288 0.000 0.932 461 R CA 1.310 57.226 56.100 -0.307 0.000 1.317 461 R CB -2.064 27.980 30.300 -0.427 0.000 1.987 461 R HN 1.590 nan 8.270 nan 0.000 0.509 462 A N -0.134 122.592 122.820 -0.158 0.000 1.998 462 A HA 0.032 4.351 4.320 -0.002 0.000 0.180 462 A C 1.292 178.940 177.584 0.107 0.000 1.858 462 A CA 0.540 52.545 52.037 -0.054 0.000 1.403 462 A CB 0.127 19.150 19.000 0.039 0.000 1.550 462 A HN 0.240 nan 8.150 nan 0.000 0.385 463 D N 2.352 122.796 120.400 0.074 0.000 2.160 463 D HA -0.259 4.380 4.640 -0.002 0.000 0.189 463 D C 1.793 177.946 176.300 -0.245 0.000 1.003 463 D CA 2.520 56.522 54.000 0.002 0.000 0.846 463 D CB -1.243 39.445 40.800 -0.187 0.000 0.949 463 D HN 0.537 nan 8.370 nan 0.000 0.446 464 S N -1.196 114.317 115.700 -0.312 0.000 2.507 464 S HA -0.160 4.309 4.470 -0.002 0.000 0.235 464 S C 1.966 176.468 174.600 -0.164 0.000 0.988 464 S CA 0.582 58.596 58.200 -0.311 0.000 0.944 464 S CB -0.985 62.022 63.200 -0.321 0.000 0.762 464 S HN 0.477 nan 8.310 nan 0.000 0.526 465 Y N 2.230 122.392 120.300 -0.229 0.000 2.114 465 Y HA -0.202 4.347 4.550 -0.001 0.000 0.284 465 Y C 1.888 177.713 175.900 -0.126 0.000 1.143 465 Y CA 1.338 59.293 58.100 -0.242 0.000 1.135 465 Y CB -0.896 37.303 38.460 -0.435 0.000 0.980 465 Y HN 0.228 nan 8.280 nan 0.000 0.499 466 Y N 0.776 121.039 120.300 -0.061 0.000 2.181 466 Y HA -0.203 4.346 4.550 -0.002 0.000 0.288 466 Y C 2.749 178.739 175.900 0.151 0.000 1.146 466 Y CA 1.722 59.814 58.100 -0.013 0.000 1.164 466 Y CB -0.771 37.842 38.460 0.254 0.000 0.982 466 Y HN 0.291 nan 8.280 nan 0.000 0.515 467 E N -0.293 120.097 120.200 0.316 0.000 2.058 467 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 467 E C 1.474 178.257 176.600 0.306 0.000 0.997 467 E CA 1.549 58.138 56.400 0.314 0.000 0.801 467 E CB -0.336 29.459 29.700 0.159 0.000 0.746 467 E HN 0.504 nan 8.360 nan 0.000 0.450 468 Y N 0.429 120.720 120.300 -0.014 0.000 2.561 468 Y HA 0.030 4.580 4.550 -0.001 0.000 0.291 468 Y C 1.953 177.815 175.900 -0.063 0.000 1.141 468 Y CA 0.334 58.422 58.100 -0.019 0.000 1.303 468 Y CB -0.032 38.438 38.460 0.017 0.000 1.015 468 Y HN 0.104 nan 8.280 nan 0.000 0.547 469 L N -1.352 119.878 121.223 0.011 0.000 2.027 469 L HA -0.215 4.124 4.340 -0.002 0.000 0.206 469 L C 2.315 179.158 176.870 -0.044 0.000 1.074 469 L CA 0.995 55.812 54.840 -0.038 0.000 0.745 469 L CB -0.622 41.400 42.059 -0.061 0.000 0.898 469 L HN 0.203 nan 8.230 nan 0.000 0.433 470 L N -0.106 121.010 121.223 -0.178 0.000 2.027 470 L HA -0.177 4.162 4.340 -0.002 0.000 0.206 470 L C 2.473 179.291 176.870 -0.087 0.000 1.074 470 L CA 1.788 56.428 54.840 -0.333 0.000 0.745 470 L CB -0.432 41.145 42.059 -0.803 0.000 0.898 470 L HN 0.059 nan 8.230 nan 0.000 0.433 471 K N -0.924 119.415 120.400 -0.102 0.000 2.148 471 K HA -0.164 4.156 4.320 -0.002 0.000 0.204 471 K C 2.107 178.572 176.600 -0.225 0.000 1.050 471 K CA 1.551 57.744 56.287 -0.156 0.000 0.942 471 K CB -0.140 32.237 32.500 -0.204 0.000 0.724 471 K HN 0.522 nan 8.250 nan 0.000 0.446 472 Q N -0.466 119.225 119.800 -0.180 0.000 2.079 472 Q HA -0.194 4.145 4.340 -0.002 0.000 0.200 472 Q C 1.849 177.761 176.000 -0.146 0.000 0.974 472 Q CA 1.426 57.113 55.803 -0.193 0.000 0.840 472 Q CB -0.187 28.505 28.738 -0.078 0.000 0.898 472 Q HN 0.415 nan 8.270 nan 0.000 0.430 473 W N 1.505 122.671 121.300 -0.224 0.000 2.335 473 W HA -0.190 4.468 4.660 -0.002 0.000 0.311 473 W C 1.581 177.949 176.519 -0.252 0.000 1.213 473 W CA 1.383 58.611 57.345 -0.195 0.000 1.274 473 W CB -0.296 29.067 29.460 -0.162 0.000 1.148 473 W HN 0.017 nan 8.180 nan 0.000 0.498 474 I N 0.284 120.650 120.570 -0.341 0.000 2.179 474 I HA -0.367 3.802 4.170 -0.002 0.000 0.242 474 I C 2.732 178.518 176.117 -0.552 0.000 1.088 474 I CA 2.001 62.926 61.300 -0.624 0.000 1.357 474 I CB -0.930 36.776 38.000 -0.490 0.000 1.051 474 I HN 0.127 nan 8.210 nan 0.000 0.409 475 Q N 1.090 120.587 119.800 -0.505 0.000 2.112 475 Q HA -0.204 4.135 4.340 -0.002 0.000 0.206 475 Q C 1.940 177.431 176.000 -0.850 0.000 0.987 475 Q CA 1.914 57.299 55.803 -0.696 0.000 0.858 475 Q CB -0.330 27.934 28.738 -0.791 0.000 0.905 475 Q HN 0.566 nan 8.270 nan 0.000 0.420 476 G N -0.927 107.484 108.800 -0.649 0.000 3.061 476 G HA2 0.192 4.151 3.960 -0.002 0.000 0.208 476 G HA3 0.192 4.151 3.960 -0.002 0.000 0.208 476 G C 0.738 175.534 174.900 -0.173 0.000 1.175 476 G CA 0.302 45.202 45.100 -0.334 0.000 0.812 476 G HN 0.621 nan 8.290 nan 0.000 0.523 477 G N 0.481 109.099 108.800 -0.305 0.000 2.160 477 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.244 477 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.244 477 G C 0.482 175.134 174.900 -0.413 0.000 1.022 477 G CA 0.202 45.141 45.100 -0.268 0.000 0.741 477 G HN 0.724 nan 8.290 nan 0.000 0.508 478 K N -1.855 118.083 120.400 -0.770 0.000 3.257 478 K HA -0.238 4.081 4.320 -0.002 0.000 0.270 478 K C 1.231 177.612 176.600 -0.365 0.000 0.984 478 K CA 1.361 56.908 56.287 -1.233 0.000 0.739 478 K CB -0.542 31.150 32.500 -1.345 0.000 1.351 478 K HN 0.545 nan 8.250 nan 0.000 0.463 479 Q N -0.425 119.287 119.800 -0.146 0.000 2.322 479 Q HA 0.041 4.380 4.340 -0.002 0.000 0.250 479 Q C -0.253 175.839 176.000 0.153 0.000 0.853 479 Q CA 0.478 56.309 55.803 0.048 0.000 0.951 479 Q CB 0.590 29.339 28.738 0.019 0.000 1.114 479 Q HN 0.445 nan 8.270 nan 0.000 0.523 480 E N 2.323 122.645 120.200 0.205 0.000 1.802 480 E HA 0.031 4.380 4.350 -0.002 0.000 0.265 480 E C 0.967 177.729 176.600 0.269 0.000 1.168 480 E CA 0.105 56.630 56.400 0.208 0.000 1.033 480 E CB 0.461 30.257 29.700 0.160 0.000 1.095 480 E HN 0.226 nan 8.360 nan 0.000 0.436 481 T N 0.016 114.677 114.554 0.178 0.000 2.737 481 T HA -0.334 4.015 4.350 -0.002 0.000 0.269 481 T C 1.645 176.350 174.700 0.008 0.000 1.040 481 T CA 1.252 63.405 62.100 0.089 0.000 1.142 481 T CB -0.057 68.854 68.868 0.072 0.000 0.861 481 T HN 0.341 nan 8.240 nan 0.000 0.456 482 Q N 0.654 120.455 119.800 0.002 0.000 2.135 482 Q HA -0.017 4.322 4.340 -0.002 0.000 0.204 482 Q C 2.476 178.495 176.000 0.032 0.000 0.981 482 Q CA 1.561 57.348 55.803 -0.028 0.000 0.856 482 Q CB -0.492 28.083 28.738 -0.272 0.000 0.902 482 Q HN 0.576 nan 8.270 nan 0.000 0.425 483 L N 0.239 121.475 121.223 0.022 0.000 2.017 483 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 483 L C 2.421 179.253 176.870 -0.064 0.000 1.073 483 L CA 0.868 55.727 54.840 0.032 0.000 0.745 483 L CB -0.492 41.619 42.059 0.088 0.000 0.894 483 L HN 0.304 nan 8.230 nan 0.000 0.432 484 L N -0.078 120.965 121.223 -0.301 0.000 2.012 484 L HA -0.260 4.080 4.340 -0.002 0.000 0.210 484 L C 2.602 179.358 176.870 -0.189 0.000 1.073 484 L CA 1.684 56.187 54.840 -0.562 0.000 0.748 484 L CB -0.202 41.228 42.059 -1.047 0.000 0.891 484 L HN 0.360 nan 8.230 nan 0.000 0.431 485 E N -0.226 119.915 120.200 -0.098 0.000 2.058 485 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 485 E C 1.739 178.369 176.600 0.051 0.000 0.997 485 E CA 1.610 58.005 56.400 -0.008 0.000 0.801 485 E CB -0.098 29.627 29.700 0.040 0.000 0.746 485 E HN 0.543 nan 8.360 nan 0.000 0.450 486 D N -0.177 120.286 120.400 0.105 0.000 2.144 486 D HA -0.165 4.474 4.640 -0.002 0.000 0.199 486 D C 1.646 178.029 176.300 0.139 0.000 0.984 486 D CA 0.850 54.936 54.000 0.142 0.000 0.834 486 D CB -0.293 40.630 40.800 0.205 0.000 0.955 486 D HN 0.205 nan 8.370 nan 0.000 0.465 487 Y N 1.215 121.511 120.300 -0.006 0.000 2.133 487 Y HA -0.170 4.379 4.550 -0.002 0.000 0.287 487 Y C 2.288 178.215 175.900 0.044 0.000 1.134 487 Y CA 1.173 59.281 58.100 0.013 0.000 1.133 487 Y CB -0.630 37.799 38.460 -0.051 0.000 0.987 487 Y HN -0.124 nan 8.280 nan 0.000 0.502 488 V N 0.722 120.633 119.914 -0.005 0.000 2.332 488 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 488 V C 2.233 178.287 176.094 -0.066 0.000 1.055 488 V CA 2.689 64.961 62.300 -0.048 0.000 1.038 488 V CB -0.596 31.219 31.823 -0.014 0.000 0.651 488 V HN 0.664 nan 8.190 nan 0.000 0.450 489 E N -0.199 119.985 120.200 -0.026 0.000 2.077 489 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 489 E C 2.185 178.770 176.600 -0.025 0.000 0.989 489 E CA 1.378 57.771 56.400 -0.012 0.000 0.800 489 E CB -0.365 29.348 29.700 0.022 0.000 0.746 489 E HN 0.702 nan 8.360 nan 0.000 0.452 490 A N 1.368 124.186 122.820 -0.004 0.000 1.902 490 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 490 A C 2.101 179.593 177.584 -0.154 0.000 1.181 490 A CA 1.267 53.323 52.037 0.033 0.000 0.623 490 A CB -0.476 18.691 19.000 0.278 0.000 0.818 490 A HN 0.329 nan 8.150 nan 0.000 0.443 491 I N 0.162 120.552 120.570 -0.300 0.000 2.286 491 I HA -0.149 4.020 4.170 -0.002 0.000 0.248 491 I C 2.219 178.177 176.117 -0.266 0.000 1.115 491 I CA 1.181 62.242 61.300 -0.399 0.000 1.392 491 I CB -1.403 36.221 38.000 -0.627 0.000 1.065 491 I HN 0.320 nan 8.210 nan 0.000 0.418 492 E N 0.803 120.903 120.200 -0.165 0.000 2.150 492 E HA -0.098 4.252 4.350 -0.002 0.000 0.193 492 E C 2.317 178.857 176.600 -0.099 0.000 0.985 492 E CA 1.161 57.493 56.400 -0.113 0.000 0.814 492 E CB -0.446 29.216 29.700 -0.064 0.000 0.752 492 E HN 0.504 nan 8.360 nan 0.000 0.466 493 G N 0.804 109.563 108.800 -0.069 0.000 2.408 493 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.217 493 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.217 493 G C 1.817 176.710 174.900 -0.011 0.000 1.150 493 G CA 0.773 45.881 45.100 0.014 0.000 0.776 493 G HN 0.185 nan 8.290 nan 0.000 0.542 494 V N 0.562 120.393 119.914 -0.138 0.000 2.358 494 V HA -0.151 3.968 4.120 -0.002 0.000 0.246 494 V C 2.894 178.883 176.094 -0.175 0.000 1.047 494 V CA 1.874 64.067 62.300 -0.177 0.000 1.035 494 V CB -0.486 31.173 31.823 -0.273 0.000 0.658 494 V HN 0.294 nan 8.190 nan 0.000 0.452 495 R N 0.528 120.912 120.500 -0.194 0.000 2.080 495 R HA -0.178 4.161 4.340 -0.002 0.000 0.236 495 R C 2.558 178.726 176.300 -0.220 0.000 1.137 495 R CA 2.190 58.170 56.100 -0.200 0.000 0.943 495 R CB -0.913 29.282 30.300 -0.174 0.000 0.846 495 R HN 0.735 nan 8.270 nan 0.000 0.431 496 T N -2.296 112.112 114.554 -0.243 0.000 2.867 496 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 496 T C 1.286 175.641 174.700 -0.575 0.000 1.057 496 T CA 1.492 63.346 62.100 -0.410 0.000 1.136 496 T CB -0.166 68.396 68.868 -0.510 0.000 0.874 496 T HN 0.419 nan 8.240 nan 0.000 0.466 497 H N -0.422 118.550 119.070 -0.164 0.000 2.927 497 H HA 0.501 5.056 4.556 -0.002 0.000 0.255 497 H C 1.603 176.880 175.328 -0.085 0.000 0.974 497 H CA 0.152 56.119 56.048 -0.136 0.000 1.199 497 H CB 0.474 30.145 29.762 -0.151 0.000 1.447 497 H HN 0.229 nan 8.280 nan 0.000 0.467 498 L N 0.122 121.347 121.223 0.004 0.000 2.781 498 L HA 0.267 4.606 4.340 -0.002 0.000 0.245 498 L C -0.018 176.781 176.870 -0.118 0.000 1.118 498 L CA -0.018 54.877 54.840 0.092 0.000 0.918 498 L CB 1.083 43.182 42.059 0.065 0.000 1.246 498 L HN 0.112 nan 8.230 nan 0.000 0.526 499 L N 2.090 123.138 121.223 -0.292 0.000 2.290 499 L HA 0.411 4.751 4.340 -0.002 0.000 0.284 499 L C -0.431 176.075 176.870 -0.606 0.000 1.078 499 L CA -0.122 54.450 54.840 -0.447 0.000 0.815 499 L CB 0.275 42.124 42.059 -0.349 0.000 1.162 499 L HN 0.177 nan 8.230 nan 0.000 0.435 500 R N 2.648 122.600 120.500 -0.913 0.000 2.831 500 R HA 0.512 4.851 4.340 -0.002 0.000 0.266 500 R C -1.508 174.289 176.300 -0.838 0.000 1.051 500 R CA -1.087 54.528 56.100 -0.808 0.000 0.943 500 R CB 1.650 31.430 30.300 -0.868 0.000 1.228 500 R HN 0.615 nan 8.270 nan 0.000 0.467 501 H N -0.820 118.179 119.070 -0.118 0.000 2.538 501 H HA 0.350 4.905 4.556 -0.002 0.000 0.353 501 H C 0.072 175.603 175.328 0.337 0.000 1.109 501 H CA -0.511 55.613 56.048 0.126 0.000 1.192 501 H CB 1.697 31.475 29.762 0.027 0.000 1.555 501 H HN 0.659 nan 8.280 nan 0.000 0.518 502 S N 2.188 118.146 115.700 0.430 0.000 2.634 502 S HA 0.363 4.832 4.470 -0.002 0.000 0.261 502 S C -0.070 174.656 174.600 0.210 0.000 1.271 502 S CA -0.811 57.566 58.200 0.296 0.000 0.985 502 S CB 1.052 64.388 63.200 0.226 0.000 0.968 502 S HN 0.593 nan 8.310 nan 0.000 0.568 503 E N 0.858 121.151 120.200 0.154 0.000 2.266 503 E HA 0.372 4.721 4.350 -0.002 0.000 0.268 503 E C -2.069 174.571 176.600 0.066 0.000 0.879 503 E CA -2.197 54.257 56.400 0.090 0.000 0.762 503 E CB 2.137 31.872 29.700 0.058 0.000 1.199 503 E HN 0.502 nan 8.360 nan 0.000 0.422 504 P HA 0.069 nan 4.420 nan 0.000 0.245 504 P C 0.613 177.939 177.300 0.044 0.000 1.203 504 P CA 0.315 63.432 63.100 0.028 0.000 0.792 504 P CB 0.578 32.282 31.700 0.007 0.000 0.997 505 S N 0.117 115.855 115.700 0.063 0.000 2.522 505 S HA 0.084 4.553 4.470 -0.002 0.000 0.227 505 S C 1.347 176.004 174.600 0.095 0.000 0.986 505 S CA 1.164 59.407 58.200 0.071 0.000 0.929 505 S CB -1.052 62.192 63.200 0.074 0.000 0.769 505 S HN 0.368 nan 8.310 nan 0.000 0.529 506 K N 0.562 121.035 120.400 0.122 0.000 3.125 506 K HA -0.167 4.152 4.320 -0.002 0.000 0.268 506 K C -0.094 176.636 176.600 0.216 0.000 1.078 506 K CA 0.960 57.348 56.287 0.169 0.000 0.775 506 K CB -2.776 29.781 32.500 0.096 0.000 1.253 506 K HN 0.518 nan 8.250 nan 0.000 0.486 507 L N 1.765 123.099 121.223 0.186 0.000 2.410 507 L HA 0.213 4.552 4.340 -0.002 0.000 0.273 507 L C 1.132 178.054 176.870 0.085 0.000 1.144 507 L CA -0.470 54.453 54.840 0.139 0.000 0.863 507 L CB 1.290 43.436 42.059 0.144 0.000 1.140 507 L HN 0.430 nan 8.230 nan 0.000 0.463 508 T N 4.775 119.324 114.554 -0.009 0.000 2.834 508 T HA 0.392 4.741 4.350 -0.002 0.000 0.298 508 T C -0.327 174.245 174.700 -0.214 0.000 0.966 508 T CA 0.061 61.998 62.100 -0.272 0.000 1.141 508 T CB -0.019 68.709 68.868 -0.233 0.000 0.905 508 T HN 0.409 nan 8.240 nan 0.000 0.535 509 F N 0.658 120.289 119.950 -0.531 0.000 2.664 509 F HA 0.823 5.349 4.527 -0.001 0.000 0.317 509 F C -1.489 174.123 175.800 -0.313 0.000 1.108 509 F CA -1.530 56.147 58.000 -0.539 0.000 0.957 509 F CB 1.080 39.396 39.000 -1.140 0.000 1.365 509 F HN 0.189 nan 8.300 nan 0.000 0.475 510 V N 1.870 121.698 119.914 -0.142 0.000 2.384 510 V HA 0.759 4.878 4.120 -0.002 0.000 0.287 510 V C 0.330 176.486 176.094 0.102 0.000 1.020 510 V CA -0.040 62.188 62.300 -0.119 0.000 0.850 510 V CB 0.771 32.534 31.823 -0.099 0.000 0.987 510 V HN 1.173 nan 8.190 nan 0.000 0.436 511 G N 3.792 112.684 108.800 0.152 0.000 2.795 511 G HA2 0.712 4.671 3.960 -0.002 0.000 0.267 511 G HA3 0.712 4.671 3.960 -0.002 0.000 0.267 511 G C -0.786 174.065 174.900 -0.082 0.000 1.362 511 G CA -0.550 44.576 45.100 0.044 0.000 1.048 511 G HN 0.618 nan 8.290 nan 0.000 0.547 512 E N -1.153 118.856 120.200 -0.318 0.000 2.244 512 E HA 0.527 4.876 4.350 -0.002 0.000 0.266 512 E C -1.588 174.930 176.600 -0.137 0.000 0.914 512 E CA -0.759 55.558 56.400 -0.138 0.000 0.794 512 E CB 2.811 32.455 29.700 -0.095 0.000 1.210 512 E HN 0.201 nan 8.360 nan 0.000 0.414 513 L N 1.206 122.462 121.223 0.055 0.000 2.356 513 L HA 0.629 4.968 4.340 -0.002 0.000 0.277 513 L C -1.566 175.361 176.870 0.095 0.000 0.996 513 L CA -0.407 54.515 54.840 0.138 0.000 0.822 513 L CB 1.608 43.807 42.059 0.233 0.000 1.256 513 L HN 0.658 nan 8.230 nan 0.000 0.413 514 A N 3.087 125.934 122.820 0.045 0.000 2.363 514 A HA 0.580 4.899 4.320 -0.002 0.000 0.296 514 A C -0.361 177.229 177.584 0.011 0.000 1.237 514 A CA -0.428 51.564 52.037 -0.074 0.000 0.773 514 A CB -0.391 18.600 19.000 -0.015 0.000 1.153 514 A HN 1.019 nan 8.150 nan 0.000 0.473 515 H N 1.201 120.336 119.070 0.110 0.000 2.677 515 H HA -0.222 4.333 4.556 -0.002 0.000 0.321 515 H C 1.520 176.909 175.328 0.103 0.000 1.171 515 H CA 1.631 57.737 56.048 0.098 0.000 1.139 515 H CB -1.080 28.717 29.762 0.058 0.000 1.515 515 H HN 2.198 nan 8.280 nan 0.000 0.423 516 G N -0.934 107.979 108.800 0.188 0.000 2.253 516 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.251 516 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.251 516 G C 0.438 175.437 174.900 0.166 0.000 0.998 516 G CA 0.134 45.331 45.100 0.162 0.000 0.621 516 G HN 0.410 nan 8.290 nan 0.000 0.524 517 R N 0.196 120.796 120.500 0.167 0.000 2.221 517 R HA 0.537 4.876 4.340 -0.002 0.000 0.327 517 R C -0.431 175.984 176.300 0.191 0.000 1.033 517 R CA -0.914 55.285 56.100 0.166 0.000 0.887 517 R CB 0.442 30.820 30.300 0.130 0.000 1.057 517 R HN 0.231 nan 8.270 nan 0.000 0.455 518 F N 1.312 121.313 119.950 0.084 0.000 2.399 518 F HA 0.221 4.747 4.527 -0.001 0.000 0.342 518 F C 0.243 176.111 175.800 0.112 0.000 1.106 518 F CA -0.002 58.050 58.000 0.087 0.000 1.196 518 F CB 1.248 40.290 39.000 0.070 0.000 1.163 518 F HN 0.286 nan 8.300 nan 0.000 0.547 519 S N 4.452 119.660 115.700 -0.820 0.000 2.659 519 S HA 0.655 5.124 4.470 -0.002 0.000 0.312 519 S C -0.286 173.898 174.600 -0.693 0.000 1.114 519 S CA -0.527 57.389 58.200 -0.472 0.000 1.063 519 S CB 0.819 63.897 63.200 -0.204 0.000 0.996 519 S HN 0.959 nan 8.310 nan 0.000 0.478 520 A N 5.075 127.820 122.820 -0.124 0.000 3.029 520 A HA 0.291 4.610 4.320 -0.002 0.000 0.251 520 A C 0.429 178.151 177.584 0.228 0.000 1.749 520 A CA -0.034 52.195 52.037 0.321 0.000 1.386 520 A CB -0.636 18.684 19.000 0.534 0.000 1.043 520 A HN 0.647 nan 8.150 nan 0.000 0.638 521 K N 1.073 121.489 120.400 0.027 0.000 2.394 521 K HA 0.592 4.911 4.320 -0.002 0.000 0.260 521 K C -1.043 175.540 176.600 -0.028 0.000 0.967 521 K CA -0.478 55.693 56.287 -0.193 0.000 0.855 521 K CB 0.876 33.254 32.500 -0.203 0.000 1.101 521 K HN 0.491 nan 8.250 nan 0.000 0.433 522 M N 5.133 124.749 119.600 0.026 0.000 2.046 522 M HA 0.198 4.677 4.480 -0.002 0.000 0.309 522 M C -1.015 175.329 176.300 0.073 0.000 0.935 522 M CA -0.629 54.757 55.300 0.143 0.000 0.915 522 M CB 1.164 33.989 32.600 0.375 0.000 1.474 522 M HN 0.662 nan 8.290 nan 0.000 0.415 523 D N 2.332 122.765 120.400 0.054 0.000 2.399 523 D HA -0.055 4.584 4.640 -0.002 0.000 0.241 523 D C 0.751 177.125 176.300 0.123 0.000 1.133 523 D CA 0.384 54.426 54.000 0.070 0.000 0.890 523 D CB 0.769 41.608 40.800 0.066 0.000 1.201 523 D HN 0.768 nan 8.370 nan 0.000 0.432 524 H N 3.620 122.727 119.070 0.061 0.000 2.456 524 H HA -0.133 4.422 4.556 -0.001 0.000 0.296 524 H C 1.715 177.112 175.328 0.115 0.000 1.079 524 H CA 0.685 56.785 56.048 0.086 0.000 1.322 524 H CB 0.408 30.216 29.762 0.077 0.000 1.388 524 H HN 0.292 nan 8.280 nan 0.000 0.538 525 L N 0.799 122.108 121.223 0.143 0.000 2.129 525 L HA -0.172 4.167 4.340 -0.002 0.000 0.212 525 L C 2.775 179.773 176.870 0.213 0.000 1.087 525 L CA 0.883 55.809 54.840 0.143 0.000 0.757 525 L CB -1.009 41.129 42.059 0.132 0.000 0.896 525 L HN 0.152 nan 8.230 nan 0.000 0.434 526 V N -2.137 117.870 119.914 0.154 0.000 2.913 526 V HA -0.259 3.860 4.120 -0.002 0.000 0.260 526 V C 2.324 178.379 176.094 -0.065 0.000 1.098 526 V CA 1.100 63.484 62.300 0.140 0.000 1.121 526 V CB -0.987 30.871 31.823 0.059 0.000 0.714 526 V HN 0.520 nan 8.190 nan 0.000 0.487 527 c N 1.028 119.566 118.600 -0.105 0.000 2.485 527 c HA -0.055 4.514 4.570 -0.002 0.000 0.283 527 c C 2.477 176.492 174.090 -0.125 0.000 1.478 527 c CA 0.416 56.642 56.329 -0.171 0.000 1.741 527 c CB -2.039 40.296 42.510 -0.291 0.000 1.675 527 c HN 0.823 nan 8.230 nan 0.000 0.573 528 F N -0.053 119.859 119.950 -0.062 0.000 2.325 528 F HA 0.019 4.545 4.527 -0.002 0.000 0.299 528 F C 1.792 177.582 175.800 -0.017 0.000 1.090 528 F CA 0.746 58.734 58.000 -0.019 0.000 1.392 528 F CB -0.825 38.189 39.000 0.023 0.000 1.053 528 F HN 0.120 nan 8.300 nan 0.000 0.521 529 L N 2.482 122.872 121.223 -1.387 0.000 2.012 529 L HA -0.053 4.286 4.340 -0.002 0.000 0.210 529 L C -0.488 176.106 176.870 -0.459 0.000 1.073 529 L CA 2.106 56.264 54.840 -1.137 0.000 0.748 529 L CB -1.893 39.610 42.059 -0.926 0.000 0.891 529 L HN 0.013 nan 8.230 nan 0.000 0.431 530 P HA -0.120 nan 4.420 nan 0.000 0.216 530 P C 1.637 178.858 177.300 -0.132 0.000 1.150 530 P CA 1.946 64.945 63.100 -0.168 0.000 0.837 530 P CB -0.360 31.278 31.700 -0.103 0.000 0.786 531 G N -0.319 108.414 108.800 -0.113 0.000 2.404 531 G HA2 -0.205 3.755 3.960 -0.002 0.000 0.215 531 G HA3 -0.205 3.755 3.960 -0.002 0.000 0.215 531 G C 1.593 176.311 174.900 -0.304 0.000 1.174 531 G CA 1.345 46.400 45.100 -0.074 0.000 0.780 531 G HN 0.182 nan 8.290 nan 0.000 0.537 532 T N 1.313 115.748 114.554 -0.199 0.000 2.788 532 T HA -0.011 4.338 4.350 -0.002 0.000 0.268 532 T C 2.445 177.138 174.700 -0.011 0.000 1.044 532 T CA 0.800 62.835 62.100 -0.109 0.000 1.139 532 T CB -0.182 68.790 68.868 0.175 0.000 0.867 532 T HN 0.134 nan 8.240 nan 0.000 0.454 533 L N 0.695 121.915 121.223 -0.005 0.000 2.017 533 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 533 L C 3.038 179.962 176.870 0.089 0.000 1.073 533 L CA 1.349 56.238 54.840 0.081 0.000 0.745 533 L CB -0.660 41.376 42.059 -0.038 0.000 0.894 533 L HN 0.234 nan 8.230 nan 0.000 0.432 534 A N -0.241 122.579 122.820 0.001 0.000 1.902 534 A HA -0.205 4.115 4.320 -0.002 0.000 0.217 534 A C 2.306 179.918 177.584 0.046 0.000 1.181 534 A CA 1.376 53.421 52.037 0.014 0.000 0.623 534 A CB -0.752 18.226 19.000 -0.036 0.000 0.818 534 A HN 0.386 nan 8.150 nan 0.000 0.443 535 L N -0.470 120.729 121.223 -0.039 0.000 2.042 535 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 535 L C 2.459 179.450 176.870 0.202 0.000 1.076 535 L CA 2.038 56.887 54.840 0.015 0.000 0.749 535 L CB -0.994 40.923 42.059 -0.237 0.000 0.893 535 L HN 0.464 nan 8.230 nan 0.000 0.432 536 G N -0.905 107.996 108.800 0.167 0.000 2.404 536 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.215 536 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.215 536 G C 1.597 176.642 174.900 0.241 0.000 1.174 536 G CA 0.846 46.088 45.100 0.237 0.000 0.780 536 G HN 0.301 nan 8.290 nan 0.000 0.537 537 V N 0.048 120.074 119.914 0.187 0.000 2.324 537 V HA -0.268 3.851 4.120 -0.002 0.000 0.250 537 V C 2.319 178.477 176.094 0.108 0.000 1.060 537 V CA 1.983 64.356 62.300 0.121 0.000 1.042 537 V CB -0.739 31.144 31.823 0.100 0.000 0.650 537 V HN 0.499 nan 8.190 nan 0.000 0.450 538 Y N 0.395 120.692 120.300 -0.005 0.000 2.207 538 Y HA -0.241 4.308 4.550 -0.001 0.000 0.287 538 Y C 2.345 178.143 175.900 -0.170 0.000 1.156 538 Y CA 1.935 59.969 58.100 -0.111 0.000 1.182 538 Y CB -0.199 38.160 38.460 -0.170 0.000 0.979 538 Y HN 0.373 nan 8.280 nan 0.000 0.521 539 H N -0.686 118.467 119.070 0.137 0.000 2.538 539 H HA 0.256 4.811 4.556 -0.002 0.000 0.286 539 H C 1.536 176.944 175.328 0.134 0.000 1.035 539 H CA 0.656 56.762 56.048 0.097 0.000 1.169 539 H CB -0.108 29.780 29.762 0.211 0.000 1.417 539 H HN 0.539 nan 8.280 nan 0.000 0.567 540 G N 0.644 109.518 108.800 0.123 0.000 2.163 540 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.213 540 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.213 540 G C -0.034 174.902 174.900 0.060 0.000 0.991 540 G CA -0.289 44.868 45.100 0.095 0.000 0.653 540 G HN 0.165 nan 8.290 nan 0.000 0.518 541 L N 2.257 123.507 121.223 0.046 0.000 2.439 541 L HA 0.507 4.847 4.340 -0.002 0.000 0.261 541 L C -1.052 175.713 176.870 -0.175 0.000 1.153 541 L CA -1.686 53.094 54.840 -0.100 0.000 0.808 541 L CB 0.087 42.087 42.059 -0.099 0.000 1.126 541 L HN 0.006 nan 8.230 nan 0.000 0.460 542 P HA -0.109 nan 4.420 nan 0.000 0.264 542 P C -0.103 177.132 177.300 -0.109 0.000 1.179 542 P CA 0.132 63.103 63.100 -0.215 0.000 0.763 542 P CB 0.553 32.101 31.700 -0.253 0.000 0.806 543 A N 3.398 126.196 122.820 -0.035 0.000 2.076 543 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 543 A C 2.246 179.859 177.584 0.047 0.000 1.160 543 A CA 1.896 53.939 52.037 0.009 0.000 0.653 543 A CB -1.369 17.632 19.000 0.003 0.000 0.801 543 A HN 0.680 nan 8.150 nan 0.000 0.455 544 S N -0.787 114.950 115.700 0.062 0.000 2.419 544 S HA -0.216 4.253 4.470 -0.002 0.000 0.233 544 S C 1.717 176.412 174.600 0.159 0.000 1.016 544 S CA 1.464 59.721 58.200 0.095 0.000 0.974 544 S CB -0.711 62.545 63.200 0.094 0.000 0.786 544 S HN 0.661 nan 8.310 nan 0.000 0.492 545 H N 0.449 119.508 119.070 -0.019 0.000 2.423 545 H HA 0.221 4.777 4.556 -0.001 0.000 0.297 545 H C 1.941 177.262 175.328 -0.011 0.000 1.075 545 H CA 1.507 57.544 56.048 -0.019 0.000 1.342 545 H CB -0.430 29.341 29.762 0.015 0.000 1.395 545 H HN 0.420 nan 8.280 nan 0.000 0.530 546 M N 0.650 120.328 119.600 0.129 0.000 2.156 546 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 546 M C 1.726 178.055 176.300 0.048 0.000 1.067 546 M CA 1.538 56.880 55.300 0.070 0.000 1.131 546 M CB -0.012 32.622 32.600 0.057 0.000 1.368 546 M HN 0.221 nan 8.290 nan 0.000 0.416 547 E N -0.394 119.834 120.200 0.047 0.000 2.051 547 E HA -0.235 4.114 4.350 -0.002 0.000 0.192 547 E C 1.907 178.520 176.600 0.023 0.000 0.991 547 E CA 1.548 57.971 56.400 0.038 0.000 0.799 547 E CB -0.580 29.139 29.700 0.032 0.000 0.748 547 E HN 0.403 nan 8.360 nan 0.000 0.449 548 L N 1.161 122.381 121.223 -0.005 0.000 2.046 548 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 548 L C 2.211 179.050 176.870 -0.052 0.000 1.077 548 L CA 1.988 56.796 54.840 -0.054 0.000 0.747 548 L CB -0.723 41.263 42.059 -0.121 0.000 0.896 548 L HN 0.058 nan 8.230 nan 0.000 0.432 549 A N -0.989 121.809 122.820 -0.036 0.000 1.865 549 A HA -0.292 4.027 4.320 -0.002 0.000 0.217 549 A C 2.196 179.777 177.584 -0.005 0.000 1.191 549 A CA 2.012 54.024 52.037 -0.042 0.000 0.623 549 A CB -0.697 18.286 19.000 -0.028 0.000 0.826 549 A HN 0.647 nan 8.150 nan 0.000 0.444 550 Q N -0.675 119.148 119.800 0.038 0.000 2.124 550 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 550 Q C 2.047 178.133 176.000 0.143 0.000 0.977 550 Q CA 1.707 57.578 55.803 0.114 0.000 0.850 550 Q CB -0.186 28.631 28.738 0.133 0.000 0.901 550 Q HN 0.783 nan 8.270 nan 0.000 0.429 551 E N 0.445 120.698 120.200 0.087 0.000 2.047 551 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 551 E C 1.985 178.630 176.600 0.074 0.000 0.987 551 E CA 0.794 57.246 56.400 0.086 0.000 0.799 551 E CB -0.017 29.710 29.700 0.045 0.000 0.752 551 E HN 0.306 nan 8.360 nan 0.000 0.449 552 L N 0.207 121.441 121.223 0.018 0.000 2.201 552 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 552 L C 2.497 179.410 176.870 0.071 0.000 1.105 552 L CA 0.445 55.285 54.840 -0.002 0.000 0.775 552 L CB -0.165 41.843 42.059 -0.083 0.000 0.913 552 L HN 0.237 nan 8.230 nan 0.000 0.440 553 M N 0.176 119.846 119.600 0.118 0.000 2.132 553 M HA -0.221 4.258 4.480 -0.002 0.000 0.263 553 M C 2.154 178.681 176.300 0.378 0.000 1.065 553 M CA 1.763 57.194 55.300 0.218 0.000 1.122 553 M CB -0.312 32.407 32.600 0.199 0.000 1.365 553 M HN 0.182 nan 8.290 nan 0.000 0.411 554 E N -1.336 119.094 120.200 0.383 0.000 2.077 554 E HA -0.201 4.149 4.350 -0.002 0.000 0.193 554 E C 1.574 178.313 176.600 0.231 0.000 0.989 554 E CA 1.914 58.530 56.400 0.360 0.000 0.800 554 E CB -0.131 29.757 29.700 0.313 0.000 0.746 554 E HN 0.536 nan 8.360 nan 0.000 0.452 555 T N 0.227 114.889 114.554 0.179 0.000 2.708 555 T HA -0.179 4.170 4.350 -0.002 0.000 0.266 555 T C 2.007 176.815 174.700 0.180 0.000 1.037 555 T CA 1.321 63.517 62.100 0.160 0.000 1.146 555 T CB -0.493 68.431 68.868 0.092 0.000 0.865 555 T HN 0.338 nan 8.240 nan 0.000 0.435 556 c N 0.541 119.245 118.600 0.173 0.000 2.429 556 c HA -0.066 4.503 4.570 -0.002 0.000 0.277 556 c C 2.407 176.613 174.090 0.193 0.000 1.262 556 c CA 0.220 56.651 56.329 0.170 0.000 1.733 556 c CB -1.283 41.303 42.510 0.127 0.000 2.010 556 c HN 0.635 nan 8.230 nan 0.000 0.483 557 Y N 1.803 122.138 120.300 0.058 0.000 2.128 557 Y HA -0.211 4.338 4.550 -0.001 0.000 0.284 557 Y C 2.535 178.363 175.900 -0.119 0.000 1.154 557 Y CA 1.755 59.812 58.100 -0.071 0.000 1.149 557 Y CB -0.689 37.549 38.460 -0.369 0.000 0.976 557 Y HN 0.322 nan 8.280 nan 0.000 0.505 558 Q N -0.138 119.561 119.800 -0.168 0.000 2.124 558 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 558 Q C 2.363 178.271 176.000 -0.153 0.000 0.977 558 Q CA 1.857 57.521 55.803 -0.231 0.000 0.850 558 Q CB -0.481 28.223 28.738 -0.056 0.000 0.901 558 Q HN 0.623 nan 8.270 nan 0.000 0.429 559 M N 0.297 119.879 119.600 -0.030 0.000 2.267 559 M HA -0.168 4.311 4.480 -0.002 0.000 0.263 559 M C 1.612 177.872 176.300 -0.067 0.000 1.063 559 M CA 1.028 56.315 55.300 -0.022 0.000 1.090 559 M CB -0.177 32.479 32.600 0.093 0.000 1.392 559 M HN 0.188 nan 8.290 nan 0.000 0.422 560 N N -0.255 118.391 118.700 -0.091 0.000 2.197 560 N HA -0.012 4.727 4.740 -0.002 0.000 0.184 560 N C 1.663 177.043 175.510 -0.218 0.000 1.030 560 N CA 0.866 53.842 53.050 -0.124 0.000 0.851 560 N CB -0.075 38.368 38.487 -0.075 0.000 1.003 560 N HN 0.260 nan 8.380 nan 0.000 0.430 561 R N 1.375 121.657 120.500 -0.364 0.000 2.237 561 R HA 0.053 4.392 4.340 -0.002 0.000 0.219 561 R C 1.581 177.725 176.300 -0.261 0.000 1.080 561 R CA 0.524 56.393 56.100 -0.385 0.000 0.995 561 R CB -0.284 29.605 30.300 -0.683 0.000 0.875 561 R HN 0.380 nan 8.270 nan 0.000 0.462 562 Q N -0.451 119.215 119.800 -0.222 0.000 2.432 562 Q HA 0.125 4.464 4.340 -0.002 0.000 0.205 562 Q C 0.465 176.377 176.000 -0.148 0.000 0.945 562 Q CA 0.419 56.122 55.803 -0.166 0.000 0.924 562 Q CB 0.210 28.859 28.738 -0.148 0.000 1.016 562 Q HN 0.171 nan 8.270 nan 0.000 0.503 563 M N 0.313 119.817 119.600 -0.160 0.000 2.288 563 M HA 0.081 4.560 4.480 -0.002 0.000 0.334 563 M C 1.105 177.301 176.300 -0.173 0.000 1.150 563 M CA -0.023 55.182 55.300 -0.159 0.000 1.118 563 M CB 0.694 33.195 32.600 -0.165 0.000 1.501 563 M HN -0.154 nan 8.290 nan 0.000 0.462 564 E N 0.931 121.021 120.200 -0.183 0.000 2.204 564 E HA -0.116 4.233 4.350 -0.002 0.000 0.195 564 E C 1.695 178.107 176.600 -0.314 0.000 0.990 564 E CA 1.729 58.011 56.400 -0.197 0.000 0.821 564 E CB -0.225 29.367 29.700 -0.180 0.000 0.750 564 E HN 0.867 nan 8.360 nan 0.000 0.477 565 T N -4.374 109.902 114.554 -0.462 0.000 3.065 565 T HA 0.286 4.635 4.350 -0.002 0.000 0.252 565 T C 1.645 176.161 174.700 -0.307 0.000 1.099 565 T CA 0.411 62.017 62.100 -0.824 0.000 1.063 565 T CB 0.410 68.702 68.868 -0.960 0.000 0.948 565 T HN 0.234 nan 8.240 nan 0.000 0.506 566 G N 1.220 109.896 108.800 -0.207 0.000 2.176 566 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.253 566 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.253 566 G C -0.125 174.672 174.900 -0.171 0.000 0.979 566 G CA 0.145 45.160 45.100 -0.141 0.000 0.641 566 G HN 0.622 nan 8.290 nan 0.000 0.530 567 L N 1.487 122.593 121.223 -0.195 0.000 2.313 567 L HA 0.637 4.976 4.340 -0.002 0.000 0.283 567 L C 0.978 177.764 176.870 -0.141 0.000 1.013 567 L CA -0.658 54.065 54.840 -0.194 0.000 0.816 567 L CB 1.901 43.843 42.059 -0.195 0.000 1.236 567 L HN 0.187 nan 8.230 nan 0.000 0.419 568 S N 4.898 120.533 115.700 -0.109 0.000 2.560 568 S HA 0.237 4.706 4.470 -0.002 0.000 0.284 568 S C -2.047 172.496 174.600 -0.094 0.000 1.327 568 S CA -0.861 57.299 58.200 -0.068 0.000 1.055 568 S CB 0.570 63.809 63.200 0.065 0.000 0.868 568 S HN 0.400 nan 8.310 nan 0.000 0.506 569 P HA 0.234 nan 4.420 nan 0.000 0.277 569 P C 0.391 177.678 177.300 -0.022 0.000 1.271 569 P CA -0.247 62.828 63.100 -0.043 0.000 0.795 569 P CB 0.599 32.269 31.700 -0.050 0.000 1.101 570 E N -0.073 120.122 120.200 -0.008 0.000 2.077 570 E HA -0.067 4.282 4.350 -0.002 0.000 0.193 570 E C 0.242 176.865 176.600 0.038 0.000 0.989 570 E CA 1.385 57.797 56.400 0.020 0.000 0.800 570 E CB -0.175 29.520 29.700 -0.008 0.000 0.746 570 E HN 0.402 nan 8.360 nan 0.000 0.452 571 I N -0.231 120.331 120.570 -0.013 0.000 2.686 571 I HA 0.310 4.479 4.170 -0.002 0.000 0.295 571 I C -1.326 174.723 176.117 -0.113 0.000 1.114 571 I CA -1.175 60.094 61.300 -0.051 0.000 1.038 571 I CB 2.571 40.520 38.000 -0.085 0.000 1.238 571 I HN -0.298 nan 8.210 nan 0.000 0.420 572 V N 4.244 124.051 119.914 -0.179 0.000 2.588 572 V HA 0.415 4.534 4.120 -0.002 0.000 0.304 572 V C -0.678 175.139 176.094 -0.461 0.000 1.042 572 V CA -0.619 61.493 62.300 -0.314 0.000 0.877 572 V CB 1.979 33.571 31.823 -0.385 0.000 0.996 572 V HN 0.586 nan 8.190 nan 0.000 0.425 573 H N 4.293 123.156 119.070 -0.345 0.000 2.488 573 H HA 0.493 5.048 4.556 -0.002 0.000 0.322 573 H C -0.922 174.130 175.328 -0.459 0.000 1.078 573 H CA -0.099 55.798 56.048 -0.252 0.000 1.260 573 H CB 1.435 31.115 29.762 -0.136 0.000 1.425 573 H HN 0.434 nan 8.280 nan 0.000 0.471 574 F N 1.163 120.960 119.950 -0.255 0.000 2.450 574 F HA 0.212 4.738 4.527 -0.001 0.000 0.328 574 F C 0.717 176.417 175.800 -0.167 0.000 1.068 574 F CA -0.764 56.994 58.000 -0.403 0.000 1.007 574 F CB 0.884 39.191 39.000 -1.154 0.000 1.251 574 F HN 0.415 nan 8.300 nan 0.000 0.492 575 N N 0.758 119.522 118.700 0.106 0.000 2.400 575 N HA 0.473 5.213 4.740 -0.002 0.000 0.288 575 N C 0.030 175.674 175.510 0.223 0.000 1.024 575 N CA -0.401 52.745 53.050 0.160 0.000 0.894 575 N CB 1.354 39.919 38.487 0.130 0.000 1.173 575 N HN 0.497 nan 8.380 nan 0.000 0.487 576 L N 0.731 122.117 121.223 0.271 0.000 2.609 576 L HA 0.257 4.596 4.340 -0.002 0.000 0.230 576 L C -0.026 176.983 176.870 0.233 0.000 1.087 576 L CA -0.097 54.907 54.840 0.273 0.000 0.874 576 L CB 0.035 42.280 42.059 0.309 0.000 1.114 576 L HN 0.572 nan 8.230 nan 0.000 0.488 577 Y N 4.139 124.501 120.300 0.104 0.000 2.637 577 Y HA 0.219 4.768 4.550 -0.002 0.000 0.350 577 Y C -2.183 173.751 175.900 0.057 0.000 1.069 577 Y CA -3.437 54.706 58.100 0.071 0.000 1.397 577 Y CB 0.125 38.619 38.460 0.057 0.000 1.163 577 Y HN -0.104 nan 8.280 nan 0.000 0.527 578 P HA 0.079 nan 4.420 nan 0.000 0.264 578 P C -1.361 175.534 177.300 -0.674 0.000 1.229 578 P CA 0.237 63.120 63.100 -0.361 0.000 0.780 578 P CB 0.592 32.164 31.700 -0.213 0.000 0.808 579 Q N 6.087 125.626 119.800 -0.436 0.000 2.263 579 Q HA 0.294 4.633 4.340 -0.002 0.000 0.262 579 Q C -2.156 173.768 176.000 -0.126 0.000 0.984 579 Q CA -1.974 53.630 55.803 -0.332 0.000 0.813 579 Q CB 1.425 30.020 28.738 -0.237 0.000 1.299 579 Q HN 0.060 nan 8.270 nan 0.000 0.428 580 P HA -0.222 nan 4.420 nan 0.000 0.206 580 P C 0.919 178.207 177.300 -0.021 0.000 1.142 580 P CA 2.226 65.301 63.100 -0.043 0.000 0.946 580 P CB -0.206 31.477 31.700 -0.029 0.000 0.777 581 G N -0.869 107.927 108.800 -0.007 0.000 2.586 581 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.215 581 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.215 581 G C 0.990 175.893 174.900 0.006 0.000 1.128 581 G CA -0.118 44.983 45.100 0.001 0.000 0.774 581 G HN 0.266 nan 8.290 nan 0.000 0.543 582 R N 1.039 121.545 120.500 0.010 0.000 2.442 582 R HA 0.313 4.652 4.340 -0.002 0.000 0.291 582 R C 1.344 177.652 176.300 0.013 0.000 1.069 582 R CA -0.391 55.724 56.100 0.023 0.000 1.022 582 R CB 0.357 30.688 30.300 0.052 0.000 0.976 582 R HN 0.471 nan 8.270 nan 0.000 0.443 583 R N 2.057 122.562 120.500 0.008 0.000 2.611 583 R HA 0.286 4.625 4.340 -0.002 0.000 0.243 583 R C -0.315 175.991 176.300 0.010 0.000 1.260 583 R CA -0.279 55.821 56.100 -0.000 0.000 1.095 583 R CB 0.201 30.488 30.300 -0.021 0.000 1.259 583 R HN 0.508 nan 8.270 nan 0.000 0.575 584 D N -0.655 119.747 120.400 0.003 0.000 2.525 584 D HA 0.104 4.743 4.640 -0.002 0.000 0.248 584 D C -0.203 176.051 176.300 -0.076 0.000 1.000 584 D CA 0.240 54.259 54.000 0.031 0.000 0.923 584 D CB 0.382 41.242 40.800 0.101 0.000 1.101 584 D HN 0.088 nan 8.370 nan 0.000 0.493 585 V N 1.200 121.021 119.914 -0.155 0.000 2.465 585 V HA 0.441 4.560 4.120 -0.002 0.000 0.279 585 V C -0.278 175.675 176.094 -0.236 0.000 1.045 585 V CA -0.339 61.762 62.300 -0.331 0.000 0.938 585 V CB 1.426 33.069 31.823 -0.300 0.000 0.986 585 V HN 0.025 nan 8.190 nan 0.000 0.467 586 E N 3.410 123.450 120.200 -0.265 0.000 2.292 586 E HA 0.651 5.000 4.350 -0.002 0.000 0.272 586 E C -1.653 174.877 176.600 -0.116 0.000 0.881 586 E CA -0.458 55.856 56.400 -0.144 0.000 0.754 586 E CB 2.163 31.809 29.700 -0.090 0.000 1.201 586 E HN 0.420 nan 8.360 nan 0.000 0.425 587 V N 4.575 124.441 119.914 -0.080 0.000 2.577 587 V HA 0.500 4.619 4.120 -0.002 0.000 0.303 587 V C -1.044 175.035 176.094 -0.024 0.000 1.042 587 V CA -0.718 61.555 62.300 -0.045 0.000 0.872 587 V CB 1.504 33.282 31.823 -0.074 0.000 0.998 587 V HN 0.657 nan 8.190 nan 0.000 0.423 588 K N 8.302 128.710 120.400 0.013 0.000 2.270 588 K HA 0.328 4.647 4.320 -0.002 0.000 0.276 588 K C -1.596 174.990 176.600 -0.023 0.000 1.023 588 K CA -1.363 54.915 56.287 -0.015 0.000 0.955 588 K CB 0.993 33.491 32.500 -0.002 0.000 0.975 588 K HN 0.509 nan 8.250 nan 0.000 0.471 589 P HA -0.248 nan 4.420 nan 0.000 0.218 589 P C 0.748 178.038 177.300 -0.017 0.000 1.146 589 P CA 1.385 64.476 63.100 -0.015 0.000 0.813 589 P CB 0.169 31.862 31.700 -0.012 0.000 0.778 590 A N 0.059 122.855 122.820 -0.040 0.000 2.067 590 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 590 A C 1.453 178.914 177.584 -0.204 0.000 1.156 590 A CA 1.192 53.177 52.037 -0.086 0.000 0.683 590 A CB -0.576 18.387 19.000 -0.061 0.000 0.808 590 A HN 0.097 nan 8.150 nan 0.000 0.455 591 D N -0.692 119.627 120.400 -0.134 0.000 2.525 591 D HA 0.132 4.771 4.640 -0.002 0.000 0.229 591 D C 0.761 177.001 176.300 -0.101 0.000 1.202 591 D CA -0.030 53.877 54.000 -0.154 0.000 0.828 591 D CB 0.082 40.840 40.800 -0.069 0.000 1.008 591 D HN 0.411 nan 8.370 nan 0.000 0.493 592 R N 0.023 120.494 120.500 -0.048 0.000 2.320 592 R HA 0.116 4.455 4.340 -0.002 0.000 0.211 592 R C 0.485 176.881 176.300 0.160 0.000 0.931 592 R CA 0.035 56.162 56.100 0.045 0.000 1.071 592 R CB 0.142 30.471 30.300 0.048 0.000 1.025 592 R HN 0.377 nan 8.270 nan 0.000 0.495 593 H N 0.433 119.490 119.070 -0.021 0.000 2.546 593 H HA 0.178 4.733 4.556 -0.002 0.000 0.365 593 H C -0.004 175.317 175.328 -0.010 0.000 1.220 593 H CA -0.694 55.347 56.048 -0.012 0.000 1.386 593 H CB 0.865 30.629 29.762 0.002 0.000 1.510 593 H HN -0.057 nan 8.280 nan 0.000 0.591 594 N N 1.915 120.698 118.700 0.138 0.000 2.500 594 N HA 0.068 4.808 4.740 -0.002 0.000 0.291 594 N C -0.733 174.854 175.510 0.129 0.000 1.092 594 N CA -0.364 52.742 53.050 0.094 0.000 0.890 594 N CB 1.338 39.864 38.487 0.066 0.000 1.466 594 N HN 0.553 nan 8.380 nan 0.000 0.507 595 L N 4.453 125.776 121.223 0.166 0.000 2.728 595 L HA 0.333 4.672 4.340 -0.002 0.000 0.235 595 L C 0.636 177.679 176.870 0.288 0.000 1.197 595 L CA -0.096 54.869 54.840 0.208 0.000 0.992 595 L CB -0.407 41.828 42.059 0.292 0.000 1.263 595 L HN 0.584 nan 8.230 nan 0.000 0.484 596 L N -0.744 120.634 121.223 0.259 0.000 3.730 596 L HA -0.194 4.145 4.340 -0.002 0.000 0.410 596 L C 0.343 177.499 176.870 0.476 0.000 1.234 596 L CA 0.054 55.043 54.840 0.249 0.000 0.911 596 L CB -1.492 40.447 42.059 -0.200 0.000 1.942 596 L HN 0.435 nan 8.230 nan 0.000 0.860 597 R N 1.580 122.316 120.500 0.394 0.000 2.679 597 R HA 0.114 4.453 4.340 -0.002 0.000 0.268 597 R C -0.996 175.525 176.300 0.368 0.000 1.044 597 R CA -0.882 55.368 56.100 0.249 0.000 1.105 597 R CB 0.218 30.593 30.300 0.125 0.000 0.989 597 R HN 0.092 nan 8.270 nan 0.000 0.447 598 P HA 0.081 nan 4.420 nan 0.000 0.257 598 P C 0.121 177.602 177.300 0.302 0.000 1.241 598 P CA 0.277 63.584 63.100 0.345 0.000 0.816 598 P CB 0.563 32.468 31.700 0.343 0.000 1.150 599 E N 0.362 120.745 120.200 0.304 0.000 2.114 599 E HA -0.158 4.191 4.350 -0.002 0.000 0.199 599 E C 1.959 178.617 176.600 0.096 0.000 1.008 599 E CA 2.290 58.778 56.400 0.146 0.000 0.810 599 E CB -1.366 28.317 29.700 -0.030 0.000 0.739 599 E HN 0.246 nan 8.360 nan 0.000 0.456 600 T N 0.037 114.717 114.554 0.211 0.000 2.770 600 T HA -0.117 4.232 4.350 -0.002 0.000 0.263 600 T C 2.096 176.916 174.700 0.200 0.000 1.039 600 T CA 1.542 63.770 62.100 0.212 0.000 1.142 600 T CB -0.380 68.693 68.868 0.343 0.000 0.868 600 T HN 0.239 nan 8.240 nan 0.000 0.435 601 V N 0.908 120.962 119.914 0.233 0.000 2.626 601 V HA -0.094 4.025 4.120 -0.002 0.000 0.252 601 V C 2.265 178.379 176.094 0.033 0.000 1.067 601 V CA 1.992 64.399 62.300 0.179 0.000 1.081 601 V CB -0.822 31.145 31.823 0.240 0.000 0.686 601 V HN 0.518 nan 8.190 nan 0.000 0.468 602 E N 1.243 121.384 120.200 -0.099 0.000 2.031 602 E HA -0.204 4.146 4.350 -0.002 0.000 0.193 602 E C 2.251 178.732 176.600 -0.197 0.000 0.994 602 E CA 1.846 57.880 56.400 -0.610 0.000 0.800 602 E CB -0.246 29.083 29.700 -0.618 0.000 0.752 602 E HN 0.653 nan 8.360 nan 0.000 0.447 603 S N 0.636 116.331 115.700 -0.008 0.000 2.402 603 S HA -0.053 4.416 4.470 -0.002 0.000 0.229 603 S C 1.946 176.545 174.600 -0.001 0.000 1.021 603 S CA 0.616 58.855 58.200 0.066 0.000 0.974 603 S CB -0.158 63.052 63.200 0.017 0.000 0.800 603 S HN 0.267 nan 8.310 nan 0.000 0.484 604 L N 0.247 121.481 121.223 0.019 0.000 2.046 604 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 604 L C 2.182 179.037 176.870 -0.026 0.000 1.077 604 L CA 1.534 56.372 54.840 -0.003 0.000 0.747 604 L CB -0.560 41.582 42.059 0.138 0.000 0.896 604 L HN 0.336 nan 8.230 nan 0.000 0.432 605 F N 0.046 119.886 119.950 -0.184 0.000 2.065 605 F HA -0.354 4.173 4.527 -0.001 0.000 0.298 605 F C 2.382 178.033 175.800 -0.248 0.000 1.112 605 F CA 1.772 59.623 58.000 -0.249 0.000 1.212 605 F CB -0.415 38.329 39.000 -0.426 0.000 0.975 605 F HN -0.070 nan 8.300 nan 0.000 0.476 606 Y N -0.069 119.981 120.300 -0.416 0.000 2.181 606 Y HA -0.240 4.309 4.550 -0.002 0.000 0.288 606 Y C 2.447 178.105 175.900 -0.404 0.000 1.146 606 Y CA 0.840 58.633 58.100 -0.510 0.000 1.164 606 Y CB -0.547 37.757 38.460 -0.260 0.000 0.982 606 Y HN 0.098 nan 8.280 nan 0.000 0.515 607 L N -0.865 120.213 121.223 -0.243 0.000 2.042 607 L HA -0.291 4.048 4.340 -0.002 0.000 0.210 607 L C 2.273 178.952 176.870 -0.319 0.000 1.076 607 L CA 2.036 56.608 54.840 -0.447 0.000 0.749 607 L CB -1.314 40.105 42.059 -1.066 0.000 0.893 607 L HN 0.382 nan 8.230 nan 0.000 0.432 608 Y N 0.456 120.572 120.300 -0.306 0.000 2.163 608 Y HA -0.227 4.322 4.550 -0.001 0.000 0.288 608 Y C 2.780 178.589 175.900 -0.153 0.000 1.136 608 Y CA 1.367 59.416 58.100 -0.086 0.000 1.147 608 Y CB 0.000 38.432 38.460 -0.047 0.000 0.987 608 Y HN 0.011 nan 8.280 nan 0.000 0.509 609 R N -0.101 120.133 120.500 -0.444 0.000 2.127 609 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 609 R C 2.094 178.164 176.300 -0.385 0.000 1.134 609 R CA 1.459 57.253 56.100 -0.511 0.000 0.975 609 R CB -0.966 28.946 30.300 -0.647 0.000 0.865 609 R HN 0.370 nan 8.270 nan 0.000 0.447 610 V N 0.046 119.793 119.914 -0.278 0.000 2.599 610 V HA -0.114 4.005 4.120 -0.002 0.000 0.245 610 V C 2.338 178.381 176.094 -0.085 0.000 1.046 610 V CA 2.011 64.245 62.300 -0.111 0.000 1.065 610 V CB -0.357 31.443 31.823 -0.039 0.000 0.703 610 V HN 0.471 nan 8.190 nan 0.000 0.464 611 T N -3.090 111.398 114.554 -0.111 0.000 3.039 611 T HA 0.269 4.618 4.350 -0.002 0.000 0.250 611 T C 1.682 176.311 174.700 -0.118 0.000 1.052 611 T CA 1.087 63.158 62.100 -0.048 0.000 1.125 611 T CB 0.552 69.472 68.868 0.087 0.000 0.908 611 T HN 0.958 nan 8.240 nan 0.000 0.473 612 G N 1.580 110.199 108.800 -0.302 0.000 2.143 612 G HA2 -0.218 3.742 3.960 -0.002 0.000 0.249 612 G HA3 -0.218 3.742 3.960 -0.002 0.000 0.249 612 G C -0.227 174.607 174.900 -0.110 0.000 0.981 612 G CA 0.162 45.006 45.100 -0.426 0.000 0.665 612 G HN 0.718 nan 8.290 nan 0.000 0.528 613 D N 0.572 120.995 120.400 0.038 0.000 2.336 613 D HA 0.267 4.906 4.640 -0.002 0.000 0.249 613 D C 1.929 178.307 176.300 0.131 0.000 1.213 613 D CA -0.384 53.626 54.000 0.016 0.000 0.870 613 D CB 0.389 41.080 40.800 -0.183 0.000 1.076 613 D HN 0.602 nan 8.370 nan 0.000 0.483 614 R N 3.394 123.947 120.500 0.089 0.000 2.285 614 R HA -0.126 4.213 4.340 -0.002 0.000 0.213 614 R C 1.691 177.860 176.300 -0.219 0.000 1.068 614 R CA 1.006 57.103 56.100 -0.005 0.000 1.004 614 R CB -0.262 30.029 30.300 -0.014 0.000 0.873 614 R HN 0.331 nan 8.270 nan 0.000 0.467 615 K N 0.506 120.654 120.400 -0.420 0.000 2.147 615 K HA -0.184 4.135 4.320 -0.002 0.000 0.205 615 K C 1.122 177.099 176.600 -1.037 0.000 1.049 615 K CA 1.427 57.299 56.287 -0.690 0.000 0.936 615 K CB -0.483 31.498 32.500 -0.864 0.000 0.722 615 K HN 0.346 nan 8.250 nan 0.000 0.446 616 Y N 1.771 121.668 120.300 -0.672 0.000 2.352 616 Y HA -0.114 4.435 4.550 -0.002 0.000 0.292 616 Y C 2.534 178.304 175.900 -0.217 0.000 1.136 616 Y CA 0.961 58.740 58.100 -0.536 0.000 1.227 616 Y CB -0.027 38.286 38.460 -0.245 0.000 0.991 616 Y HN 0.189 nan 8.280 nan 0.000 0.545 617 Q N 0.003 119.742 119.800 -0.101 0.000 2.083 617 Q HA -0.164 4.176 4.340 -0.002 0.000 0.198 617 Q C 1.512 177.655 176.000 0.239 0.000 0.969 617 Q CA 1.315 57.131 55.803 0.023 0.000 0.838 617 Q CB -0.056 28.561 28.738 -0.201 0.000 0.900 617 Q HN 0.458 nan 8.270 nan 0.000 0.436 618 D N -0.085 120.366 120.400 0.084 0.000 2.123 618 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 618 D C 1.528 178.109 176.300 0.468 0.000 0.992 618 D CA 0.935 55.075 54.000 0.233 0.000 0.833 618 D CB -0.219 40.668 40.800 0.144 0.000 0.954 618 D HN 0.335 nan 8.370 nan 0.000 0.455 619 W N 1.311 122.683 121.300 0.120 0.000 2.363 619 W HA 0.062 4.721 4.660 -0.001 0.000 0.296 619 W C 2.570 179.266 176.519 0.294 0.000 1.212 619 W CA 0.916 58.335 57.345 0.124 0.000 1.260 619 W CB -1.379 27.943 29.460 -0.230 0.000 1.131 619 W HN 0.025 nan 8.180 nan 0.000 0.530 620 G N -0.765 108.359 108.800 0.540 0.000 2.408 620 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 620 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 620 G C 1.504 176.804 174.900 0.665 0.000 1.150 620 G CA 0.699 46.093 45.100 0.489 0.000 0.776 620 G HN 0.327 nan 8.290 nan 0.000 0.542 621 W N 1.337 122.950 121.300 0.522 0.000 2.363 621 W HA -0.068 4.591 4.660 -0.001 0.000 0.296 621 W C 2.173 178.848 176.519 0.260 0.000 1.212 621 W CA 1.296 58.837 57.345 0.328 0.000 1.260 621 W CB 0.181 29.667 29.460 0.044 0.000 1.131 621 W HN 0.368 nan 8.180 nan 0.000 0.530 622 E N 0.436 120.823 120.200 0.312 0.000 2.077 622 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 622 E C 2.053 178.694 176.600 0.068 0.000 0.989 622 E CA 1.670 58.160 56.400 0.151 0.000 0.800 622 E CB -0.420 29.443 29.700 0.271 0.000 0.746 622 E HN 0.341 nan 8.360 nan 0.000 0.452 623 I N 1.032 121.687 120.570 0.142 0.000 2.315 623 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 623 I C 2.463 178.542 176.117 -0.063 0.000 1.117 623 I CA 0.682 61.981 61.300 -0.002 0.000 1.404 623 I CB -0.120 37.937 38.000 0.094 0.000 1.071 623 I HN 0.183 nan 8.210 nan 0.000 0.419 624 L N 0.504 121.805 121.223 0.130 0.000 2.046 624 L HA -0.275 4.064 4.340 -0.002 0.000 0.208 624 L C 2.639 179.508 176.870 -0.002 0.000 1.077 624 L CA 1.745 56.705 54.840 0.201 0.000 0.747 624 L CB -0.316 41.837 42.059 0.157 0.000 0.896 624 L HN 0.368 nan 8.230 nan 0.000 0.432 625 Q N -1.035 118.637 119.800 -0.214 0.000 2.135 625 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 625 Q C 2.239 178.193 176.000 -0.077 0.000 0.981 625 Q CA 1.872 57.542 55.803 -0.222 0.000 0.856 625 Q CB -0.109 28.468 28.738 -0.268 0.000 0.902 625 Q HN 0.443 nan 8.270 nan 0.000 0.425 626 S N 0.193 115.870 115.700 -0.039 0.000 2.383 626 S HA -0.076 4.393 4.470 -0.002 0.000 0.227 626 S C 1.552 176.234 174.600 0.137 0.000 1.026 626 S CA 0.902 59.148 58.200 0.076 0.000 0.981 626 S CB -0.240 62.952 63.200 -0.014 0.000 0.818 626 S HN 0.310 nan 8.310 nan 0.000 0.472 627 F N 1.650 121.679 119.950 0.132 0.000 2.134 627 F HA -0.128 4.398 4.527 -0.002 0.000 0.299 627 F C 2.801 178.689 175.800 0.146 0.000 1.097 627 F CA 0.836 58.915 58.000 0.131 0.000 1.264 627 F CB -0.282 38.786 39.000 0.113 0.000 1.001 627 F HN 0.132 nan 8.300 nan 0.000 0.479 628 S N -0.415 115.449 115.700 0.274 0.000 2.368 628 S HA -0.179 4.290 4.470 -0.002 0.000 0.224 628 S C 1.960 176.598 174.600 0.063 0.000 1.029 628 S CA 0.963 59.297 58.200 0.222 0.000 0.988 628 S CB -0.279 62.977 63.200 0.093 0.000 0.838 628 S HN 0.279 nan 8.310 nan 0.000 0.462 629 R N -0.237 120.190 120.500 -0.122 0.000 2.075 629 R HA 0.052 4.391 4.340 -0.002 0.000 0.226 629 R C 1.084 177.047 176.300 -0.562 0.000 1.114 629 R CA 1.268 57.096 56.100 -0.453 0.000 0.972 629 R CB -0.080 29.736 30.300 -0.806 0.000 0.869 629 R HN 0.428 nan 8.270 nan 0.000 0.437 630 F N -1.377 118.617 119.950 0.073 0.000 2.720 630 F HA 0.146 4.672 4.527 -0.002 0.000 0.301 630 F C 1.807 177.659 175.800 0.087 0.000 1.103 630 F CA 0.420 58.455 58.000 0.058 0.000 1.291 630 F CB 0.903 39.918 39.000 0.025 0.000 1.086 630 F HN 0.062 nan 8.300 nan 0.000 0.592 631 T N -2.637 112.092 114.554 0.291 0.000 3.003 631 T HA 0.169 4.518 4.350 -0.002 0.000 0.261 631 T C 0.808 175.633 174.700 0.208 0.000 1.003 631 T CA -0.399 61.851 62.100 0.250 0.000 0.917 631 T CB -0.030 69.010 68.868 0.288 0.000 1.084 631 T HN 0.031 nan 8.240 nan 0.000 0.522 632 R N 1.501 122.120 120.500 0.198 0.000 2.522 632 R HA 0.382 4.721 4.340 -0.002 0.000 0.284 632 R C -1.124 175.104 176.300 -0.119 0.000 1.032 632 R CA -0.062 55.975 56.100 -0.106 0.000 1.049 632 R CB 0.364 30.638 30.300 -0.043 0.000 0.956 632 R HN 0.154 nan 8.270 nan 0.000 0.422 633 V N 8.707 128.522 119.914 -0.165 0.000 2.347 633 V HA 0.193 4.312 4.120 -0.002 0.000 0.280 633 V C -1.573 174.569 176.094 0.080 0.000 1.021 633 V CA -1.864 60.405 62.300 -0.051 0.000 0.847 633 V CB 1.620 33.394 31.823 -0.082 0.000 0.990 633 V HN 0.837 nan 8.190 nan 0.000 0.444 634 P HA -0.228 nan 4.420 nan 0.000 0.217 634 P C 1.762 179.160 177.300 0.164 0.000 1.162 634 P CA 2.110 65.263 63.100 0.089 0.000 0.901 634 P CB 0.118 31.835 31.700 0.028 0.000 0.793 635 S N -2.135 113.620 115.700 0.092 0.000 2.507 635 S HA 0.233 4.702 4.470 -0.002 0.000 0.235 635 S C 1.017 175.678 174.600 0.101 0.000 0.988 635 S CA 0.508 58.784 58.200 0.126 0.000 0.944 635 S CB -0.945 62.326 63.200 0.119 0.000 0.762 635 S HN 0.413 nan 8.310 nan 0.000 0.526 636 G N -1.134 107.618 108.800 -0.079 0.000 2.379 636 G HA2 0.517 4.476 3.960 -0.002 0.000 0.609 636 G HA3 0.517 4.476 3.960 -0.002 0.000 0.609 636 G C -0.069 174.620 174.900 -0.352 0.000 1.484 636 G CA -0.422 44.405 45.100 -0.455 0.000 0.921 636 G HN 1.666 nan 8.290 nan 0.000 0.658 637 G N -0.575 107.937 108.800 -0.480 0.000 2.796 637 G HA2 0.329 4.288 3.960 -0.002 0.000 0.571 637 G HA3 0.329 4.288 3.960 -0.002 0.000 0.571 637 G C -0.736 173.957 174.900 -0.346 0.000 1.370 637 G CA 0.130 45.136 45.100 -0.156 0.000 0.856 637 G HN 1.809 nan 8.290 nan 0.000 0.538 638 Y N -0.507 119.790 120.300 -0.005 0.000 2.553 638 Y HA 0.747 5.296 4.550 -0.001 0.000 0.347 638 Y C 0.547 176.329 175.900 -0.198 0.000 1.019 638 Y CA -0.101 57.936 58.100 -0.105 0.000 1.032 638 Y CB 2.545 40.826 38.460 -0.297 0.000 1.284 638 Y HN 0.969 nan 8.280 nan 0.000 0.466 639 S N 0.596 116.273 115.700 -0.037 0.000 2.542 639 S HA 0.624 5.093 4.470 -0.002 0.000 0.293 639 S C -0.892 173.669 174.600 -0.064 0.000 1.089 639 S CA -0.641 57.515 58.200 -0.073 0.000 0.961 639 S CB 0.960 64.129 63.200 -0.053 0.000 1.062 639 S HN 0.614 nan 8.310 nan 0.000 0.483 640 S N 2.497 118.153 115.700 -0.073 0.000 2.576 640 S HA 0.420 4.889 4.470 -0.002 0.000 0.272 640 S C 0.202 174.787 174.600 -0.025 0.000 1.352 640 S CA -0.260 57.925 58.200 -0.027 0.000 1.021 640 S CB -0.147 63.043 63.200 -0.016 0.000 0.887 640 S HN 0.698 nan 8.310 nan 0.000 0.542 641 I N -1.321 119.243 120.570 -0.009 0.000 2.828 641 I HA 0.509 4.679 4.170 -0.002 0.000 0.302 641 I C 0.197 176.245 176.117 -0.115 0.000 1.101 641 I CA -0.991 60.282 61.300 -0.045 0.000 1.031 641 I CB 1.977 39.980 38.000 0.005 0.000 1.231 641 I HN 0.465 nan 8.210 nan 0.000 0.427 642 N N 1.348 119.923 118.700 -0.209 0.000 2.368 642 N HA 0.008 4.747 4.740 -0.002 0.000 0.176 642 N C -0.011 175.449 175.510 -0.083 0.000 1.021 642 N CA 0.402 53.212 53.050 -0.399 0.000 0.888 642 N CB 0.207 38.439 38.487 -0.425 0.000 0.995 642 N HN 0.549 nan 8.380 nan 0.000 0.437 643 N N 0.513 119.181 118.700 -0.054 0.000 2.573 643 N HA 0.131 4.870 4.740 -0.002 0.000 0.262 643 N C -0.090 175.379 175.510 -0.068 0.000 1.029 643 N CA -0.138 52.895 53.050 -0.027 0.000 0.882 643 N CB 1.538 40.003 38.487 -0.037 0.000 1.204 643 N HN -0.188 nan 8.380 nan 0.000 0.519 644 V N 3.136 123.011 119.914 -0.064 0.000 3.217 644 V HA -0.023 4.096 4.120 -0.002 0.000 0.264 644 V C 1.407 177.392 176.094 -0.181 0.000 1.135 644 V CA 1.497 63.720 62.300 -0.128 0.000 1.142 644 V CB -0.155 31.612 31.823 -0.092 0.000 0.754 644 V HN 0.648 nan 8.190 nan 0.000 0.484 645 Q N -0.957 118.762 119.800 -0.135 0.000 2.247 645 Q HA 0.124 4.463 4.340 -0.002 0.000 0.204 645 Q C -0.014 175.905 176.000 -0.135 0.000 0.872 645 Q CA -0.001 55.720 55.803 -0.136 0.000 0.951 645 Q CB 0.598 29.280 28.738 -0.094 0.000 1.099 645 Q HN 0.368 nan 8.270 nan 0.000 0.501 646 D N 0.810 121.122 120.400 -0.147 0.000 2.404 646 D HA 0.121 4.760 4.640 -0.002 0.000 0.267 646 D C -1.944 174.272 176.300 -0.140 0.000 1.194 646 D CA -2.037 51.895 54.000 -0.112 0.000 0.910 646 D CB 1.455 42.216 40.800 -0.064 0.000 1.090 646 D HN -0.080 nan 8.370 nan 0.000 0.511 647 P HA -0.144 nan 4.420 nan 0.000 0.225 647 P C 0.804 178.193 177.300 0.147 0.000 1.148 647 P CA 0.928 63.953 63.100 -0.125 0.000 0.779 647 P CB 0.745 32.415 31.700 -0.050 0.000 0.780 648 Q N 0.181 120.018 119.800 0.062 0.000 2.212 648 Q HA 0.092 4.431 4.340 -0.002 0.000 0.199 648 Q C 1.453 177.486 176.000 0.054 0.000 0.950 648 Q CA 1.443 57.287 55.803 0.068 0.000 0.863 648 Q CB -0.327 28.431 28.738 0.033 0.000 0.944 648 Q HN 0.232 nan 8.270 nan 0.000 0.465 649 K N 0.958 121.373 120.400 0.026 0.000 2.895 649 K HA 0.254 4.573 4.320 -0.002 0.000 0.191 649 K C -2.633 173.965 176.600 -0.004 0.000 1.117 649 K CA -1.234 55.061 56.287 0.013 0.000 0.988 649 K CB 0.476 32.974 32.500 -0.003 0.000 1.181 649 K HN -0.058 nan 8.250 nan 0.000 0.598 650 P HA -0.149 nan 4.420 nan 0.000 0.223 650 P C -0.759 176.525 177.300 -0.026 0.000 1.151 650 P CA 0.796 63.890 63.100 -0.010 0.000 0.787 650 P CB -0.077 31.656 31.700 0.056 0.000 0.788 651 E N -1.019 119.168 120.200 -0.021 0.000 3.117 651 E HA -0.111 4.238 4.350 -0.002 0.000 0.156 651 E C -2.322 174.240 176.600 -0.063 0.000 1.699 651 E CA -0.404 55.968 56.400 -0.048 0.000 0.728 651 E CB -1.697 27.960 29.700 -0.072 0.000 1.091 651 E HN 0.355 nan 8.360 nan 0.000 0.369 652 P HA -0.029 nan 4.420 nan 0.000 0.268 652 P C 0.250 177.504 177.300 -0.078 0.000 1.205 652 P CA 0.141 63.211 63.100 -0.049 0.000 0.771 652 P CB 0.567 32.244 31.700 -0.038 0.000 0.858 653 R N 1.833 122.281 120.500 -0.087 0.000 2.300 653 R HA 0.025 4.364 4.340 -0.002 0.000 0.199 653 R C -0.102 176.148 176.300 -0.084 0.000 0.920 653 R CA 0.099 56.140 56.100 -0.098 0.000 1.046 653 R CB -0.341 29.895 30.300 -0.107 0.000 0.984 653 R HN 0.484 nan 8.270 nan 0.000 0.493 654 D N 1.116 121.469 120.400 -0.078 0.000 2.778 654 D HA -0.163 4.476 4.640 -0.002 0.000 0.246 654 D C -1.168 175.086 176.300 -0.076 0.000 1.107 654 D CA 1.034 54.985 54.000 -0.081 0.000 0.732 654 D CB -0.643 40.103 40.800 -0.090 0.000 1.055 654 D HN 0.152 nan 8.370 nan 0.000 0.429 655 K N 1.068 121.425 120.400 -0.072 0.000 2.575 655 K HA 0.468 4.787 4.320 -0.002 0.000 0.255 655 K C -1.720 174.828 176.600 -0.088 0.000 0.953 655 K CA -0.520 55.724 56.287 -0.071 0.000 0.840 655 K CB 1.017 33.469 32.500 -0.079 0.000 1.303 655 K HN 0.170 nan 8.250 nan 0.000 0.438 656 M N 4.370 123.926 119.600 -0.074 0.000 2.044 656 M HA 0.361 4.840 4.480 -0.002 0.000 0.333 656 M C -0.661 175.552 176.300 -0.145 0.000 1.004 656 M CA -0.466 54.775 55.300 -0.098 0.000 0.954 656 M CB 0.834 33.432 32.600 -0.004 0.000 1.468 656 M HN 0.553 nan 8.290 nan 0.000 0.414 657 E N 1.990 122.003 120.200 -0.310 0.000 2.413 657 E HA 0.008 4.357 4.350 -0.002 0.000 0.263 657 E C 1.018 177.334 176.600 -0.473 0.000 1.015 657 E CA 0.349 56.404 56.400 -0.576 0.000 0.916 657 E CB 1.077 29.940 29.700 -1.395 0.000 0.947 657 E HN 0.862 nan 8.360 nan 0.000 0.440 658 S N 2.416 117.933 115.700 -0.306 0.000 2.400 658 S HA -0.226 4.243 4.470 -0.002 0.000 0.232 658 S C 1.668 176.246 174.600 -0.037 0.000 1.025 658 S CA 1.410 59.547 58.200 -0.106 0.000 0.993 658 S CB -0.584 62.629 63.200 0.022 0.000 0.808 658 S HN 0.560 nan 8.310 nan 0.000 0.478 659 F N 0.420 120.449 119.950 0.132 0.000 2.699 659 F HA 0.289 4.816 4.527 -0.001 0.000 0.298 659 F C 1.666 177.537 175.800 0.119 0.000 1.154 659 F CA -0.751 57.316 58.000 0.111 0.000 1.457 659 F CB -1.196 37.884 39.000 0.134 0.000 1.106 659 F HN 0.245 nan 8.300 nan 0.000 0.585 660 F N 1.055 121.015 119.950 0.017 0.000 2.146 660 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 660 F C 1.794 177.584 175.800 -0.017 0.000 1.096 660 F CA 1.550 59.554 58.000 0.008 0.000 1.275 660 F CB -0.014 38.903 39.000 -0.139 0.000 1.008 660 F HN -0.017 nan 8.300 nan 0.000 0.480 661 L N -0.643 120.497 121.223 -0.138 0.000 2.249 661 L HA 0.081 4.420 4.340 -0.002 0.000 0.207 661 L C 2.682 179.536 176.870 -0.026 0.000 1.090 661 L CA 0.922 55.653 54.840 -0.181 0.000 0.802 661 L CB -1.191 40.781 42.059 -0.145 0.000 0.947 661 L HN 0.270 nan 8.230 nan 0.000 0.453 662 G N -0.484 108.328 108.800 0.019 0.000 2.408 662 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.215 662 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.215 662 G C 1.417 176.263 174.900 -0.090 0.000 1.156 662 G CA 0.363 45.479 45.100 0.028 0.000 0.793 662 G HN 0.345 nan 8.290 nan 0.000 0.535 663 E N -0.734 119.446 120.200 -0.034 0.000 2.290 663 E HA 0.024 4.373 4.350 -0.002 0.000 0.195 663 E C 2.711 179.276 176.600 -0.059 0.000 0.938 663 E CA 0.551 56.891 56.400 -0.100 0.000 1.018 663 E CB -0.032 29.747 29.700 0.133 0.000 1.042 663 E HN 0.166 nan 8.360 nan 0.000 0.483 664 T N 2.832 117.431 114.554 0.076 0.000 2.635 664 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 664 T C 2.004 176.656 174.700 -0.080 0.000 1.040 664 T CA 1.164 63.308 62.100 0.074 0.000 1.156 664 T CB -0.289 68.635 68.868 0.094 0.000 0.863 664 T HN 0.041 nan 8.240 nan 0.000 0.430 665 L N 0.365 121.416 121.223 -0.288 0.000 2.217 665 L HA 0.021 4.360 4.340 -0.002 0.000 0.211 665 L C 2.615 179.424 176.870 -0.101 0.000 1.107 665 L CA 1.014 55.732 54.840 -0.203 0.000 0.783 665 L CB -0.434 41.467 42.059 -0.264 0.000 0.919 665 L HN 0.242 nan 8.230 nan 0.000 0.442 666 K N 0.174 120.461 120.400 -0.189 0.000 2.025 666 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 666 K C 2.105 178.524 176.600 -0.303 0.000 1.049 666 K CA 1.473 57.607 56.287 -0.256 0.000 0.933 666 K CB -0.305 31.971 32.500 -0.373 0.000 0.714 666 K HN 0.120 nan 8.250 nan 0.000 0.438 667 Y N 0.707 120.844 120.300 -0.271 0.000 2.224 667 Y HA -0.205 4.344 4.550 -0.002 0.000 0.289 667 Y C 2.044 177.732 175.900 -0.353 0.000 1.146 667 Y CA 0.956 58.795 58.100 -0.435 0.000 1.182 667 Y CB -0.021 38.257 38.460 -0.303 0.000 0.983 667 Y HN 0.018 nan 8.280 nan 0.000 0.524 668 L N -1.549 119.622 121.223 -0.086 0.000 2.046 668 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 668 L C 2.282 178.910 176.870 -0.402 0.000 1.077 668 L CA 1.293 55.955 54.840 -0.296 0.000 0.747 668 L CB -0.579 41.455 42.059 -0.043 0.000 0.896 668 L HN 0.216 nan 8.230 nan 0.000 0.432 669 F N 0.492 120.319 119.950 -0.205 0.000 2.095 669 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 669 F C 2.170 177.897 175.800 -0.122 0.000 1.104 669 F CA 1.602 59.553 58.000 -0.082 0.000 1.232 669 F CB -0.135 38.814 39.000 -0.086 0.000 0.987 669 F HN -0.117 nan 8.300 nan 0.000 0.475 670 L N -0.475 120.690 121.223 -0.096 0.000 2.141 670 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 670 L C 2.367 179.218 176.870 -0.031 0.000 1.094 670 L CA 0.727 55.476 54.840 -0.153 0.000 0.763 670 L CB -0.797 40.959 42.059 -0.505 0.000 0.908 670 L HN 0.281 nan 8.230 nan 0.000 0.437 671 L N -0.292 120.847 121.223 -0.140 0.000 2.046 671 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 671 L C 2.105 178.836 176.870 -0.231 0.000 1.077 671 L CA 1.836 56.613 54.840 -0.104 0.000 0.747 671 L CB -0.573 41.264 42.059 -0.371 0.000 0.896 671 L HN 0.076 nan 8.230 nan 0.000 0.432 672 F N -0.923 118.920 119.950 -0.178 0.000 2.748 672 F HA 0.066 4.592 4.527 -0.002 0.000 0.299 672 F C 1.599 177.210 175.800 -0.315 0.000 1.154 672 F CA 0.006 57.821 58.000 -0.307 0.000 1.446 672 F CB -0.280 38.523 39.000 -0.329 0.000 1.112 672 F HN 0.094 nan 8.300 nan 0.000 0.584 673 S N 0.493 116.128 115.700 -0.108 0.000 2.565 673 S HA 0.026 4.495 4.470 -0.002 0.000 0.276 673 S C 0.598 175.230 174.600 0.054 0.000 1.326 673 S CA -0.643 57.504 58.200 -0.088 0.000 1.045 673 S CB 0.535 63.691 63.200 -0.073 0.000 0.918 673 S HN 0.145 nan 8.310 nan 0.000 0.505 674 D N 2.250 122.679 120.400 0.049 0.000 2.402 674 D HA 0.145 4.784 4.640 -0.002 0.000 0.216 674 D C -0.667 175.691 176.300 0.097 0.000 1.128 674 D CA 0.059 54.131 54.000 0.121 0.000 0.833 674 D CB 0.244 41.088 40.800 0.074 0.000 0.971 674 D HN 0.562 nan 8.370 nan 0.000 0.503 675 D N 1.412 121.861 120.400 0.082 0.000 2.454 675 D HA 0.111 4.750 4.640 -0.002 0.000 0.225 675 D C -1.455 174.892 176.300 0.079 0.000 1.081 675 D CA -2.150 51.891 54.000 0.069 0.000 0.864 675 D CB 1.823 42.660 40.800 0.061 0.000 1.040 675 D HN -0.092 nan 8.370 nan 0.000 0.517 676 P HA -0.080 nan 4.420 nan 0.000 0.228 676 P C 0.425 177.765 177.300 0.067 0.000 1.151 676 P CA 0.446 63.569 63.100 0.038 0.000 0.770 676 P CB 0.501 32.203 31.700 0.002 0.000 0.786 677 N N -0.345 118.401 118.700 0.076 0.000 2.398 677 N HA 0.045 4.784 4.740 -0.002 0.000 0.188 677 N C 0.649 176.223 175.510 0.107 0.000 1.122 677 N CA 0.044 53.150 53.050 0.093 0.000 0.866 677 N CB 0.103 38.636 38.487 0.076 0.000 0.970 677 N HN 0.276 nan 8.380 nan 0.000 0.462 678 L N 2.270 123.557 121.223 0.106 0.000 2.342 678 L HA 0.135 4.474 4.340 -0.002 0.000 0.285 678 L C -0.002 176.936 176.870 0.114 0.000 1.095 678 L CA -0.009 54.891 54.840 0.099 0.000 0.843 678 L CB -0.079 42.046 42.059 0.109 0.000 1.201 678 L HN 0.158 nan 8.230 nan 0.000 0.445 679 L N 3.651 124.880 121.223 0.010 0.000 3.746 679 L HA -0.230 4.109 4.340 -0.002 0.000 0.542 679 L C 0.666 177.678 176.870 0.236 0.000 1.268 679 L CA 0.078 54.865 54.840 -0.088 0.000 0.818 679 L CB -1.225 40.783 42.059 -0.086 0.000 1.472 679 L HN 0.748 nan 8.230 nan 0.000 0.843 680 S N -0.056 115.809 115.700 0.276 0.000 2.560 680 S HA 0.199 4.668 4.470 -0.002 0.000 0.284 680 S C 1.254 175.998 174.600 0.240 0.000 1.327 680 S CA -0.566 57.767 58.200 0.221 0.000 1.055 680 S CB 0.838 64.149 63.200 0.185 0.000 0.868 680 S HN 0.380 nan 8.310 nan 0.000 0.506 681 L N 3.857 125.125 121.223 0.074 0.000 2.353 681 L HA -0.011 4.328 4.340 -0.002 0.000 0.220 681 L C 1.863 178.880 176.870 0.245 0.000 1.133 681 L CA 1.482 56.359 54.840 0.063 0.000 0.798 681 L CB -0.526 41.222 42.059 -0.518 0.000 0.922 681 L HN 0.628 nan 8.230 nan 0.000 0.445 682 D N -1.267 119.275 120.400 0.238 0.000 2.249 682 D HA 0.081 4.720 4.640 -0.002 0.000 0.205 682 D C 1.973 178.358 176.300 0.142 0.000 0.962 682 D CA 1.159 55.318 54.000 0.264 0.000 0.860 682 D CB 0.393 41.317 40.800 0.207 0.000 0.955 682 D HN 0.320 nan 8.370 nan 0.000 0.505 683 A N -1.174 121.708 122.820 0.103 0.000 2.259 683 A HA 0.211 4.530 4.320 -0.002 0.000 0.213 683 A C -0.107 177.238 177.584 -0.397 0.000 1.209 683 A CA 0.064 52.024 52.037 -0.129 0.000 0.910 683 A CB 0.379 19.296 19.000 -0.138 0.000 0.946 683 A HN 0.073 nan 8.150 nan 0.000 0.497 684 Y N -2.528 117.764 120.300 -0.013 0.000 2.576 684 Y HA 0.620 5.169 4.550 -0.002 0.000 0.346 684 Y C -0.452 175.417 175.900 -0.051 0.000 1.018 684 Y CA -1.094 56.940 58.100 -0.109 0.000 1.050 684 Y CB 2.044 40.368 38.460 -0.226 0.000 1.280 684 Y HN -0.078 nan 8.280 nan 0.000 0.474 685 V N 3.189 123.124 119.914 0.034 0.000 2.638 685 V HA 0.536 4.655 4.120 -0.002 0.000 0.306 685 V C -1.467 174.659 176.094 0.053 0.000 1.052 685 V CA -0.988 61.371 62.300 0.099 0.000 0.885 685 V CB 1.111 32.913 31.823 -0.034 0.000 0.999 685 V HN 0.611 nan 8.190 nan 0.000 0.424 686 F N 5.707 125.799 119.950 0.238 0.000 2.396 686 F HA 0.404 4.930 4.527 -0.002 0.000 0.343 686 F C 1.023 176.951 175.800 0.213 0.000 1.104 686 F CA 0.085 58.231 58.000 0.243 0.000 1.161 686 F CB 0.973 40.194 39.000 0.367 0.000 1.146 686 F HN 0.751 nan 8.300 nan 0.000 0.522 687 N N 0.040 118.953 118.700 0.355 0.000 2.322 687 N HA 0.022 4.761 4.740 -0.002 0.000 0.270 687 N C 0.766 176.555 175.510 0.464 0.000 1.286 687 N CA -0.455 52.814 53.050 0.366 0.000 0.948 687 N CB 0.536 39.236 38.487 0.355 0.000 1.164 687 N HN 0.580 nan 8.380 nan 0.000 0.551 688 T N -1.487 113.390 114.554 0.538 0.000 3.163 688 T HA -0.065 4.284 4.350 -0.002 0.000 0.260 688 T C 0.546 175.382 174.700 0.228 0.000 1.156 688 T CA 0.778 63.095 62.100 0.362 0.000 1.072 688 T CB -0.599 68.405 68.868 0.228 0.000 0.937 688 T HN 0.626 nan 8.240 nan 0.000 0.528 689 E N 0.015 120.304 120.200 0.148 0.000 2.789 689 E HA 0.585 4.934 4.350 -0.002 0.000 0.208 689 E C 0.653 177.074 176.600 -0.298 0.000 0.988 689 E CA 0.415 56.794 56.400 -0.036 0.000 1.092 689 E CB -0.300 29.365 29.700 -0.058 0.000 1.066 689 E HN 0.267 nan 8.360 nan 0.000 0.465 690 A N 1.020 123.837 122.820 -0.005 0.000 2.832 690 A HA -0.212 4.108 4.320 -0.002 0.000 0.280 690 A C -0.602 177.009 177.584 0.045 0.000 1.464 690 A CA 1.099 53.121 52.037 -0.025 0.000 0.804 690 A CB -2.300 16.366 19.000 -0.556 0.000 1.020 690 A HN 0.455 nan 8.150 nan 0.000 0.563 691 H N 0.023 119.234 119.070 0.235 0.000 2.641 691 H HA 0.404 4.959 4.556 -0.002 0.000 0.295 691 H C -2.482 172.857 175.328 0.019 0.000 1.070 691 H CA -1.741 54.368 56.048 0.103 0.000 1.257 691 H CB 0.784 30.594 29.762 0.079 0.000 1.393 691 H HN 0.416 nan 8.280 nan 0.000 0.464 692 P HA 0.111 nan 4.420 nan 0.000 0.271 692 P C -0.376 176.858 177.300 -0.109 0.000 1.216 692 P CA -0.047 62.794 63.100 -0.431 0.000 0.776 692 P CB 1.359 32.577 31.700 -0.802 0.000 0.881 693 L N 4.422 125.600 121.223 -0.076 0.000 2.401 693 L HA 0.492 4.831 4.340 -0.002 0.000 0.266 693 L C -2.283 174.508 176.870 -0.131 0.000 0.991 693 L CA -2.855 51.948 54.840 -0.062 0.000 0.818 693 L CB 2.753 44.801 42.059 -0.019 0.000 1.321 693 L HN 0.187 nan 8.230 nan 0.000 0.413 694 P HA 0.101 nan 4.420 nan 0.000 0.271 694 P C -0.804 176.355 177.300 -0.236 0.000 1.216 694 P CA -0.262 62.597 63.100 -0.402 0.000 0.776 694 P CB 0.913 32.352 31.700 -0.435 0.000 0.881 695 I N 2.948 123.353 120.570 -0.276 0.000 2.471 695 I HA 0.083 4.252 4.170 -0.002 0.000 0.286 695 I C 0.851 176.950 176.117 -0.031 0.000 1.079 695 I CA -0.526 60.642 61.300 -0.219 0.000 1.398 695 I CB -0.618 37.270 38.000 -0.187 0.000 1.403 695 I HN 0.331 nan 8.210 nan 0.000 0.530 696 W N 5.805 127.012 121.300 -0.155 0.000 2.181 696 W HA 0.225 4.884 4.660 -0.002 0.000 0.335 696 W C 1.052 177.500 176.519 -0.118 0.000 1.310 696 W CA -0.621 56.651 57.345 -0.121 0.000 1.226 696 W CB -0.295 29.108 29.460 -0.093 0.000 1.155 696 W HN 0.532 nan 8.180 nan 0.000 0.565 697 T N 0.000 114.627 114.554 0.121 0.000 3.816 697 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 697 T CA 0.000 62.122 62.100 0.037 0.000 1.349 697 T CB 0.000 68.869 68.868 0.002 0.000 0.612 697 T HN 0.000 nan 8.240 nan 0.000 0.658