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 1fo3_1_A DATA FIRST_RESID 240 DATA SEQUENCE QGXPVHLNYR QKGVIDVFLH AWKGYRKFAW GHDELKPVSR SFSEWFGLGL DATA SEQUENCE TLIDALDTMW ILGLRKEFEE ARKWVSKKLH FEKDVDVNLF ESTIRILGGL DATA SEQUENCE LSAYHLSGDS LFLRKAEDFG NRLMPAFRTP SKIPYSDVNI GTGVAHPPRX DATA SEQUENCE XSDSTVAEVT SIQLEFRELS RLTGDKKFQE AVEKVTQHIH GLSGKKDGLV DATA SEQUENCE PMFINTHSGL FTHLGVFTLG ARADSYYEYL LKQWIQGGKQ ETQLLEDYVE DATA SEQUENCE AIEGVRTHLL RHSEPSKLTF VGELAHGRFS AKMDHLVcFL PGTLALGVYH DATA SEQUENCE GLPASHMELA QELMETcYQM NRQMETGLSP EIVHFNLYPQ PGRRDVEVKP DATA SEQUENCE ADRHNLLRPE TVESLFYLYR VTGDRKYQDW GWEILQSFSR FTRVPSGGYS DATA SEQUENCE SINNVQDPQK PEPRDKMESF FLGETLKYLF LLFSDDPNLL SLDAYVFNTE DATA SEQUENCE AHPLPIWT 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 240 Q HA 0.000 nan 4.340 nan 0.000 0.214 240 Q C 0.000 176.025 176.000 0.042 0.000 1.003 240 Q CA 0.000 55.830 55.803 0.044 0.000 1.022 240 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 244 V N 0.982 120.945 119.914 0.082 0.000 2.515 244 V HA -0.201 3.919 4.120 -0.002 0.000 0.250 244 V C 2.254 178.372 176.094 0.040 0.000 1.058 244 V CA 2.054 64.386 62.300 0.052 0.000 1.064 244 V CB -0.917 30.945 31.823 0.066 0.000 0.675 244 V HN 0.825 nan 8.190 nan 0.000 0.461 245 H N 0.082 119.158 119.070 0.009 0.000 2.457 245 H HA 0.026 4.581 4.556 -0.002 0.000 0.294 245 H C 1.036 176.366 175.328 0.003 0.000 1.064 245 H CA 0.209 56.260 56.048 0.005 0.000 1.330 245 H CB -0.689 29.075 29.762 0.004 0.000 1.395 245 H HN 0.338 nan 8.280 nan 0.000 0.541 246 L N 3.605 124.453 121.223 -0.625 0.000 2.525 246 L HA -0.076 4.264 4.340 -0.002 0.000 0.278 246 L C 0.544 177.304 176.870 -0.182 0.000 1.218 246 L CA -0.065 54.529 54.840 -0.410 0.000 0.878 246 L CB 0.084 41.949 42.059 -0.322 0.000 1.127 246 L HN 0.378 nan 8.230 nan 0.000 0.492 247 N N 1.705 120.303 118.700 -0.171 0.000 2.399 247 N HA -0.058 4.681 4.740 -0.002 0.000 0.250 247 N C 0.624 176.033 175.510 -0.167 0.000 1.272 247 N CA -0.252 52.712 53.050 -0.142 0.000 0.928 247 N CB 0.190 38.562 38.487 -0.192 0.000 1.158 247 N HN 0.600 nan 8.380 nan 0.000 0.463 248 Y N -0.418 119.732 120.300 -0.250 0.000 2.256 248 Y HA -0.081 4.468 4.550 -0.002 0.000 0.288 248 Y C 1.774 177.434 175.900 -0.400 0.000 1.155 248 Y CA 1.037 58.977 58.100 -0.266 0.000 1.203 248 Y CB -0.173 38.130 38.460 -0.260 0.000 0.980 248 Y HN 0.423 nan 8.280 nan 0.000 0.530 249 R N 0.375 120.073 120.500 -1.337 0.000 2.090 249 R HA -0.098 4.241 4.340 -0.002 0.000 0.228 249 R C 2.400 178.404 176.300 -0.494 0.000 1.110 249 R CA 1.653 56.830 56.100 -1.539 0.000 0.973 249 R CB -0.309 28.555 30.300 -2.394 0.000 0.869 249 R HN 0.533 nan 8.270 nan 0.000 0.440 250 Q N 0.437 120.062 119.800 -0.293 0.000 2.119 250 Q HA -0.143 4.196 4.340 -0.002 0.000 0.201 250 Q C 1.967 178.060 176.000 0.154 0.000 0.972 250 Q CA 1.168 56.962 55.803 -0.016 0.000 0.847 250 Q CB 0.008 28.553 28.738 -0.321 0.000 0.903 250 Q HN 0.211 nan 8.270 nan 0.000 0.433 251 K N 0.052 120.475 120.400 0.038 0.000 2.103 251 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 251 K C 2.028 178.740 176.600 0.187 0.000 1.048 251 K CA 1.281 57.629 56.287 0.101 0.000 0.930 251 K CB -0.249 32.285 32.500 0.057 0.000 0.716 251 K HN 0.285 nan 8.250 nan 0.000 0.444 252 G N 0.105 109.044 108.800 0.232 0.000 2.402 252 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 252 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 252 G C 1.449 176.572 174.900 0.372 0.000 1.162 252 G CA 0.733 46.065 45.100 0.386 0.000 0.777 252 G HN 0.165 nan 8.290 nan 0.000 0.539 253 V N 1.162 121.324 119.914 0.413 0.000 2.343 253 V HA -0.154 3.965 4.120 -0.002 0.000 0.247 253 V C 2.772 179.046 176.094 0.300 0.000 1.051 253 V CA 1.469 64.001 62.300 0.386 0.000 1.036 253 V CB -0.380 31.727 31.823 0.474 0.000 0.654 253 V HN 0.389 nan 8.190 nan 0.000 0.451 254 I N 0.112 120.845 120.570 0.272 0.000 2.208 254 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 254 I C 2.327 178.591 176.117 0.246 0.000 1.097 254 I CA 1.611 63.024 61.300 0.189 0.000 1.363 254 I CB -0.513 37.559 38.000 0.119 0.000 1.051 254 I HN 0.333 nan 8.210 nan 0.000 0.413 255 D N 0.493 121.039 120.400 0.243 0.000 2.123 255 D HA -0.150 4.489 4.640 -0.002 0.000 0.196 255 D C 2.352 178.843 176.300 0.319 0.000 0.992 255 D CA 1.224 55.375 54.000 0.252 0.000 0.833 255 D CB -0.346 40.588 40.800 0.223 0.000 0.954 255 D HN 0.164 nan 8.370 nan 0.000 0.455 256 V N 0.758 120.860 119.914 0.314 0.000 2.307 256 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 256 V C 2.178 178.497 176.094 0.374 0.000 1.045 256 V CA 1.239 63.745 62.300 0.343 0.000 1.024 256 V CB -0.592 31.324 31.823 0.155 0.000 0.651 256 V HN 0.084 nan 8.190 nan 0.000 0.449 257 F N 0.304 120.347 119.950 0.156 0.000 2.095 257 F HA -0.220 4.306 4.527 -0.002 0.000 0.298 257 F C 2.129 178.082 175.800 0.254 0.000 1.104 257 F CA 1.789 59.859 58.000 0.118 0.000 1.232 257 F CB -0.172 38.809 39.000 -0.032 0.000 0.987 257 F HN 0.017 nan 8.300 nan 0.000 0.475 258 L N -0.626 120.901 121.223 0.507 0.000 2.042 258 L HA -0.285 4.054 4.340 -0.002 0.000 0.210 258 L C 2.488 179.581 176.870 0.371 0.000 1.076 258 L CA 1.858 56.963 54.840 0.442 0.000 0.749 258 L CB -1.016 41.243 42.059 0.334 0.000 0.893 258 L HN 0.274 nan 8.230 nan 0.000 0.432 259 H N -0.127 119.125 119.070 0.303 0.000 2.389 259 H HA -0.098 4.457 4.556 -0.002 0.000 0.299 259 H C 2.103 177.574 175.328 0.238 0.000 1.081 259 H CA 1.439 57.632 56.048 0.241 0.000 1.345 259 H CB 0.126 30.034 29.762 0.244 0.000 1.393 259 H HN 0.275 nan 8.280 nan 0.000 0.520 260 A N 0.643 123.681 122.820 0.362 0.000 1.898 260 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 260 A C 2.445 180.119 177.584 0.150 0.000 1.181 260 A CA 1.218 53.429 52.037 0.290 0.000 0.620 260 A CB -1.423 17.823 19.000 0.411 0.000 0.819 260 A HN 0.786 nan 8.150 nan 0.000 0.442 261 W N 0.915 122.146 121.300 -0.116 0.000 2.402 261 W HA -0.134 4.525 4.660 -0.001 0.000 0.286 261 W C 2.103 178.660 176.519 0.064 0.000 1.221 261 W CA 1.671 59.005 57.345 -0.019 0.000 1.257 261 W CB -0.004 29.494 29.460 0.062 0.000 1.120 261 W HN 0.445 nan 8.180 nan 0.000 0.551 262 K N 0.415 120.866 120.400 0.085 0.000 2.063 262 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 262 K C 2.132 178.615 176.600 -0.194 0.000 1.048 262 K CA 1.997 58.244 56.287 -0.068 0.000 0.928 262 K CB -0.786 31.677 32.500 -0.062 0.000 0.713 262 K HN 0.114 nan 8.250 nan 0.000 0.442 263 G N -0.152 108.560 108.800 -0.146 0.000 2.402 263 G HA2 -0.284 3.676 3.960 -0.002 0.000 0.216 263 G HA3 -0.284 3.676 3.960 -0.002 0.000 0.216 263 G C 1.375 176.237 174.900 -0.064 0.000 1.162 263 G CA 0.756 45.823 45.100 -0.055 0.000 0.777 263 G HN 0.431 nan 8.290 nan 0.000 0.539 264 Y N 1.507 121.673 120.300 -0.224 0.000 2.145 264 Y HA -0.034 4.515 4.550 -0.001 0.000 0.286 264 Y C 2.980 178.681 175.900 -0.331 0.000 1.145 264 Y CA 1.633 59.552 58.100 -0.301 0.000 1.148 264 Y CB -0.115 38.014 38.460 -0.552 0.000 0.981 264 Y HN 0.009 nan 8.280 nan 0.000 0.507 265 R N 0.285 120.492 120.500 -0.487 0.000 2.096 265 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 265 R C 2.087 178.121 176.300 -0.443 0.000 1.127 265 R CA 1.807 57.639 56.100 -0.446 0.000 0.968 265 R CB -0.205 29.809 30.300 -0.477 0.000 0.861 265 R HN 0.415 nan 8.270 nan 0.000 0.440 266 K N -0.898 119.174 120.400 -0.546 0.000 2.137 266 K HA 0.010 4.329 4.320 -0.002 0.000 0.202 266 K C 1.291 177.442 176.600 -0.749 0.000 1.052 266 K CA 0.979 56.805 56.287 -0.768 0.000 0.961 266 K CB 0.200 31.984 32.500 -1.194 0.000 0.741 266 K HN 0.099 nan 8.250 nan 0.000 0.452 267 F N -1.020 118.869 119.950 -0.101 0.000 2.746 267 F HA 0.343 4.869 4.527 -0.002 0.000 0.313 267 F C 0.962 176.783 175.800 0.035 0.000 1.095 267 F CA -0.475 57.511 58.000 -0.023 0.000 1.224 267 F CB 0.871 39.857 39.000 -0.024 0.000 1.060 267 F HN -0.147 nan 8.300 nan 0.000 0.584 268 A N -1.093 121.706 122.820 -0.035 0.000 2.543 268 A HA 0.107 4.426 4.320 -0.002 0.000 0.279 268 A C -0.385 176.809 177.584 -0.650 0.000 0.917 268 A CA -0.426 51.550 52.037 -0.102 0.000 1.036 268 A CB -0.583 18.419 19.000 0.003 0.000 1.227 268 A HN 0.346 nan 8.150 nan 0.000 0.503 269 W N 0.977 121.785 121.300 -0.819 0.000 2.417 269 W HA 0.313 4.972 4.660 -0.002 0.000 0.332 269 W C 0.900 176.951 176.519 -0.779 0.000 1.413 269 W CA 2.305 59.086 57.345 -0.942 0.000 1.299 269 W CB 0.107 29.220 29.460 -0.579 0.000 1.304 269 W HN 0.998 nan 8.180 nan 0.000 0.565 270 G N 3.265 111.124 108.800 -1.567 0.000 2.176 270 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.253 270 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.253 270 G C 0.142 174.552 174.900 -0.817 0.000 0.979 270 G CA 0.211 44.491 45.100 -1.366 0.000 0.641 270 G HN 0.739 nan 8.290 nan 0.000 0.530 271 H N 0.190 118.973 119.070 -0.478 0.000 2.508 271 H HA 0.357 4.912 4.556 -0.002 0.000 0.344 271 H C 1.026 176.328 175.328 -0.043 0.000 1.192 271 H CA -0.186 55.696 56.048 -0.275 0.000 1.290 271 H CB 1.245 30.732 29.762 -0.459 0.000 1.571 271 H HN 0.020 nan 8.280 nan 0.000 0.555 272 D N 1.025 121.538 120.400 0.188 0.000 2.084 272 D HA -0.089 4.550 4.640 -0.002 0.000 0.194 272 D C -0.073 176.341 176.300 0.190 0.000 0.990 272 D CA 1.584 55.689 54.000 0.175 0.000 0.826 272 D CB 0.424 41.353 40.800 0.215 0.000 0.971 272 D HN 0.570 nan 8.370 nan 0.000 0.453 273 E N -0.736 119.598 120.200 0.224 0.000 2.340 273 E HA 0.416 4.765 4.350 -0.002 0.000 0.273 273 E C -1.129 175.606 176.600 0.225 0.000 0.891 273 E CA -0.889 55.622 56.400 0.185 0.000 0.757 273 E CB 2.694 32.450 29.700 0.093 0.000 1.231 273 E HN -0.103 nan 8.360 nan 0.000 0.439 274 L N 1.356 122.708 121.223 0.214 0.000 2.350 274 L HA 0.353 4.693 4.340 -0.002 0.000 0.275 274 L C -0.849 176.072 176.870 0.085 0.000 1.099 274 L CA 0.093 55.049 54.840 0.193 0.000 0.808 274 L CB 0.530 42.726 42.059 0.228 0.000 1.149 274 L HN 0.416 nan 8.230 nan 0.000 0.442 275 K N 6.961 127.389 120.400 0.045 0.000 2.499 275 K HA 0.292 4.611 4.320 -0.002 0.000 0.215 275 K C -1.938 174.624 176.600 -0.063 0.000 1.041 275 K CA -1.498 54.766 56.287 -0.038 0.000 1.031 275 K CB 1.059 33.503 32.500 -0.094 0.000 1.479 275 K HN 0.511 nan 8.250 nan 0.000 0.518 276 P HA -0.215 nan 4.420 nan 0.000 0.215 276 P C 1.373 178.592 177.300 -0.135 0.000 1.157 276 P CA 1.212 64.276 63.100 -0.061 0.000 0.874 276 P CB 0.265 31.941 31.700 -0.040 0.000 0.790 277 V N 1.448 121.290 119.914 -0.121 0.000 2.255 277 V HA -0.197 3.922 4.120 -0.002 0.000 0.247 277 V C 2.711 178.697 176.094 -0.181 0.000 1.051 277 V CA 2.802 65.024 62.300 -0.131 0.000 1.018 277 V CB -1.805 29.957 31.823 -0.103 0.000 0.641 277 V HN 0.315 nan 8.190 nan 0.000 0.445 278 S N -0.682 114.903 115.700 -0.190 0.000 2.603 278 S HA 0.059 4.528 4.470 -0.002 0.000 0.220 278 S C 0.877 175.281 174.600 -0.326 0.000 0.967 278 S CA -0.104 57.964 58.200 -0.221 0.000 0.920 278 S CB -0.407 62.683 63.200 -0.184 0.000 0.773 278 S HN 0.595 nan 8.310 nan 0.000 0.529 279 R N 0.172 120.405 120.500 -0.444 0.000 3.416 279 R HA -0.140 4.199 4.340 -0.002 0.000 0.263 279 R C 0.115 176.155 176.300 -0.433 0.000 1.053 279 R CA 0.742 56.332 56.100 -0.851 0.000 0.705 279 R CB -2.556 26.908 30.300 -1.393 0.000 1.124 279 R HN 0.513 nan 8.270 nan 0.000 0.444 280 S N -0.829 114.744 115.700 -0.211 0.000 3.137 280 S HA 0.915 5.384 4.470 -0.002 0.000 0.292 280 S C -1.117 173.467 174.600 -0.028 0.000 1.041 280 S CA -0.540 57.559 58.200 -0.169 0.000 0.956 280 S CB 1.054 64.052 63.200 -0.336 0.000 1.360 280 S HN 0.321 nan 8.310 nan 0.000 0.690 281 F N 0.303 120.180 119.950 -0.120 0.000 2.711 281 F HA 0.847 5.373 4.527 -0.002 0.000 0.313 281 F C -0.809 174.917 175.800 -0.122 0.000 1.141 281 F CA -0.831 57.095 58.000 -0.124 0.000 0.941 281 F CB 1.161 40.013 39.000 -0.248 0.000 1.349 281 F HN 0.530 nan 8.300 nan 0.000 0.464 282 S N -0.093 115.764 115.700 0.262 0.000 2.549 282 S HA 0.737 5.206 4.470 -0.002 0.000 0.280 282 S C -1.660 173.104 174.600 0.272 0.000 1.109 282 S CA -0.801 57.500 58.200 0.168 0.000 0.905 282 S CB 2.413 65.639 63.200 0.043 0.000 1.081 282 S HN 0.703 nan 8.310 nan 0.000 0.477 283 E N 0.916 121.261 120.200 0.242 0.000 2.199 283 E HA 0.284 4.633 4.350 -0.002 0.000 0.269 283 E C -0.811 175.934 176.600 0.243 0.000 0.899 283 E CA -0.510 56.046 56.400 0.260 0.000 0.772 283 E CB 1.743 31.611 29.700 0.280 0.000 1.155 283 E HN 0.884 nan 8.360 nan 0.000 0.408 284 W N 3.155 124.436 121.300 -0.032 0.000 3.227 284 W HA 0.167 4.826 4.660 -0.002 0.000 0.246 284 W C 0.514 176.923 176.519 -0.183 0.000 1.007 284 W CA 0.308 57.511 57.345 -0.238 0.000 1.925 284 W CB -0.046 29.116 29.460 -0.497 0.000 1.062 284 W HN 0.474 nan 8.180 nan 0.000 0.649 285 F N 0.486 120.563 119.950 0.212 0.000 2.752 285 F HA 0.425 4.951 4.527 -0.002 0.000 0.310 285 F C 1.820 177.707 175.800 0.145 0.000 1.097 285 F CA 0.304 58.351 58.000 0.078 0.000 1.238 285 F CB -0.445 38.501 39.000 -0.089 0.000 1.061 285 F HN 0.055 nan 8.300 nan 0.000 0.591 286 G N 1.633 110.623 108.800 0.318 0.000 2.256 286 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.272 286 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.272 286 G C 0.187 175.232 174.900 0.242 0.000 1.076 286 G CA 0.336 45.591 45.100 0.257 0.000 0.882 286 G HN 0.394 nan 8.290 nan 0.000 0.497 287 L N -0.398 120.975 121.223 0.249 0.000 3.288 287 L HA 0.454 4.793 4.340 -0.002 0.000 0.293 287 L C 1.691 178.697 176.870 0.227 0.000 1.294 287 L CA -0.058 54.929 54.840 0.245 0.000 1.006 287 L CB 0.369 42.582 42.059 0.257 0.000 1.407 287 L HN 0.852 nan 8.230 nan 0.000 0.592 288 G N 0.896 109.767 108.800 0.118 0.000 2.356 288 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.296 288 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.296 288 G C 0.888 175.704 174.900 -0.140 0.000 1.022 288 G CA 0.637 45.602 45.100 -0.225 0.000 0.961 288 G HN 0.341 nan 8.290 nan 0.000 0.510 289 L N 0.171 121.396 121.223 0.004 0.000 1.991 289 L HA -0.138 4.201 4.340 -0.002 0.000 0.221 289 L C 2.975 179.825 176.870 -0.032 0.000 1.079 289 L CA 3.320 58.178 54.840 0.030 0.000 0.778 289 L CB -0.982 41.144 42.059 0.111 0.000 0.893 289 L HN 0.400 nan 8.230 nan 0.000 0.437 290 T N -0.542 113.956 114.554 -0.094 0.000 2.788 290 T HA -0.211 4.138 4.350 -0.002 0.000 0.268 290 T C 1.884 176.420 174.700 -0.275 0.000 1.044 290 T CA 1.598 63.571 62.100 -0.212 0.000 1.139 290 T CB -0.343 68.287 68.868 -0.395 0.000 0.867 290 T HN 0.379 nan 8.240 nan 0.000 0.454 291 L N 0.384 121.378 121.223 -0.381 0.000 2.005 291 L HA -0.014 4.326 4.340 -0.002 0.000 0.207 291 L C 2.258 179.066 176.870 -0.104 0.000 1.072 291 L CA 1.492 56.192 54.840 -0.232 0.000 0.744 291 L CB -0.276 41.458 42.059 -0.542 0.000 0.895 291 L HN 0.244 nan 8.230 nan 0.000 0.433 292 I N -0.144 120.361 120.570 -0.108 0.000 2.226 292 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 292 I C 1.988 178.073 176.117 -0.053 0.000 1.100 292 I CA 1.349 62.615 61.300 -0.057 0.000 1.374 292 I CB -0.474 37.508 38.000 -0.030 0.000 1.057 292 I HN 0.323 nan 8.210 nan 0.000 0.413 293 D N 0.865 121.272 120.400 0.013 0.000 2.218 293 D HA -0.100 4.539 4.640 -0.002 0.000 0.204 293 D C 1.946 178.342 176.300 0.160 0.000 0.976 293 D CA 1.194 55.283 54.000 0.149 0.000 0.853 293 D CB 0.133 41.028 40.800 0.158 0.000 0.939 293 D HN 0.325 nan 8.370 nan 0.000 0.481 294 A N -0.589 122.263 122.820 0.053 0.000 2.275 294 A HA 0.159 4.478 4.320 -0.002 0.000 0.212 294 A C 2.104 179.676 177.584 -0.019 0.000 1.201 294 A CA -0.140 51.920 52.037 0.038 0.000 0.843 294 A CB -0.252 18.762 19.000 0.024 0.000 0.873 294 A HN 0.195 nan 8.150 nan 0.000 0.492 295 L N 0.573 121.784 121.223 -0.020 0.000 1.971 295 L HA -0.272 4.067 4.340 -0.002 0.000 0.215 295 L C 2.515 179.481 176.870 0.160 0.000 1.072 295 L CA 2.015 56.877 54.840 0.036 0.000 0.758 295 L CB -0.662 41.317 42.059 -0.133 0.000 0.889 295 L HN 0.596 nan 8.230 nan 0.000 0.433 296 D N -1.740 118.679 120.400 0.031 0.000 2.178 296 D HA -0.157 4.482 4.640 -0.002 0.000 0.202 296 D C 1.853 178.122 176.300 -0.051 0.000 0.974 296 D CA 1.642 55.640 54.000 -0.004 0.000 0.841 296 D CB -0.813 39.976 40.800 -0.018 0.000 0.953 296 D HN 0.205 nan 8.370 nan 0.000 0.478 297 T N 0.531 115.029 114.554 -0.093 0.000 2.746 297 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 297 T C 2.083 176.496 174.700 -0.478 0.000 1.039 297 T CA 1.462 63.407 62.100 -0.257 0.000 1.142 297 T CB -0.263 68.499 68.868 -0.177 0.000 0.866 297 T HN 0.164 nan 8.240 nan 0.000 0.444 298 M N -0.240 119.094 119.600 -0.442 0.000 2.117 298 M HA -0.087 4.392 4.480 -0.002 0.000 0.262 298 M C 2.325 178.408 176.300 -0.361 0.000 1.065 298 M CA 1.556 56.530 55.300 -0.544 0.000 1.114 298 M CB -0.357 32.064 32.600 -0.299 0.000 1.361 298 M HN 0.416 nan 8.290 nan 0.000 0.408 299 W N 1.638 122.700 121.300 -0.397 0.000 2.354 299 W HA -0.196 4.463 4.660 -0.002 0.000 0.315 299 W C 1.873 178.132 176.519 -0.433 0.000 1.206 299 W CA 1.626 58.647 57.345 -0.540 0.000 1.290 299 W CB -0.494 28.537 29.460 -0.714 0.000 1.152 299 W HN 0.153 nan 8.180 nan 0.000 0.489 300 I N 0.895 121.371 120.570 -0.156 0.000 2.264 300 I HA -0.345 3.824 4.170 -0.002 0.000 0.248 300 I C 2.217 177.995 176.117 -0.567 0.000 1.111 300 I CA 1.095 62.252 61.300 -0.239 0.000 1.382 300 I CB -0.675 37.201 38.000 -0.207 0.000 1.060 300 I HN -0.106 nan 8.210 nan 0.000 0.418 301 L N 0.461 121.206 121.223 -0.795 0.000 2.599 301 L HA 0.140 4.479 4.340 -0.002 0.000 0.230 301 L C 1.554 178.094 176.870 -0.550 0.000 1.141 301 L CA 0.667 54.904 54.840 -1.005 0.000 0.877 301 L CB -0.863 40.611 42.059 -0.974 0.000 1.009 301 L HN 0.544 nan 8.230 nan 0.000 0.447 302 G N 0.923 109.431 108.800 -0.487 0.000 2.143 302 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.248 302 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.248 302 G C 0.309 175.003 174.900 -0.343 0.000 0.991 302 G CA -0.183 44.682 45.100 -0.392 0.000 0.689 302 G HN 0.322 nan 8.290 nan 0.000 0.522 303 L N 0.811 121.809 121.223 -0.375 0.000 2.480 303 L HA 0.288 4.627 4.340 -0.002 0.000 0.243 303 L C 2.083 178.845 176.870 -0.179 0.000 1.315 303 L CA -0.931 53.754 54.840 -0.258 0.000 1.231 303 L CB 0.058 41.918 42.059 -0.332 0.000 1.444 303 L HN 0.045 nan 8.230 nan 0.000 0.409 304 R N 1.173 121.551 120.500 -0.203 0.000 2.092 304 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 304 R C 2.468 178.802 176.300 0.056 0.000 1.119 304 R CA 1.390 57.406 56.100 -0.140 0.000 0.970 304 R CB -0.455 29.694 30.300 -0.252 0.000 0.864 304 R HN 0.536 nan 8.270 nan 0.000 0.440 305 K N 1.481 121.902 120.400 0.034 0.000 2.026 305 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 305 K C 2.055 178.742 176.600 0.145 0.000 1.048 305 K CA 1.844 58.181 56.287 0.083 0.000 0.929 305 K CB -0.551 31.983 32.500 0.057 0.000 0.713 305 K HN 0.232 nan 8.250 nan 0.000 0.439 306 E N -0.535 119.751 120.200 0.144 0.000 2.077 306 E HA -0.024 4.325 4.350 -0.002 0.000 0.193 306 E C 1.755 178.515 176.600 0.266 0.000 0.989 306 E CA 1.225 57.761 56.400 0.227 0.000 0.800 306 E CB -0.396 29.364 29.700 0.101 0.000 0.746 306 E HN 0.589 nan 8.360 nan 0.000 0.452 307 F N 1.588 121.578 119.950 0.065 0.000 2.102 307 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 307 F C 2.300 178.248 175.800 0.246 0.000 1.105 307 F CA 1.765 59.846 58.000 0.135 0.000 1.239 307 F CB -0.068 39.008 39.000 0.126 0.000 0.991 307 F HN -0.045 nan 8.300 nan 0.000 0.474 308 E N 0.809 121.218 120.200 0.349 0.000 2.085 308 E HA -0.286 4.063 4.350 -0.002 0.000 0.194 308 E C 2.129 178.846 176.600 0.195 0.000 0.994 308 E CA 1.944 58.499 56.400 0.258 0.000 0.801 308 E CB -0.581 29.254 29.700 0.226 0.000 0.743 308 E HN 0.639 nan 8.360 nan 0.000 0.453 309 E N -0.723 119.612 120.200 0.226 0.000 2.110 309 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 309 E C 1.865 178.742 176.600 0.461 0.000 0.988 309 E CA 1.068 57.627 56.400 0.266 0.000 0.804 309 E CB -0.239 29.579 29.700 0.197 0.000 0.745 309 E HN 0.341 nan 8.360 nan 0.000 0.458 310 A N 1.544 124.642 122.820 0.464 0.000 1.929 310 A HA -0.123 4.197 4.320 -0.002 0.000 0.216 310 A C 2.201 179.943 177.584 0.264 0.000 1.176 310 A CA 0.979 53.284 52.037 0.447 0.000 0.628 310 A CB -0.440 18.721 19.000 0.268 0.000 0.816 310 A HN 0.097 nan 8.150 nan 0.000 0.444 311 R N 0.123 120.671 120.500 0.080 0.000 2.081 311 R HA -0.173 4.166 4.340 -0.002 0.000 0.235 311 R C 2.387 178.740 176.300 0.088 0.000 1.131 311 R CA 2.275 58.416 56.100 0.068 0.000 0.960 311 R CB -0.688 29.632 30.300 0.033 0.000 0.856 311 R HN 0.488 nan 8.270 nan 0.000 0.436 312 K N -0.026 120.465 120.400 0.152 0.000 2.063 312 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 312 K C 1.839 178.526 176.600 0.145 0.000 1.048 312 K CA 1.652 58.016 56.287 0.127 0.000 0.928 312 K CB -1.537 31.058 32.500 0.158 0.000 0.713 312 K HN 0.576 nan 8.250 nan 0.000 0.442 313 W N 0.698 122.064 121.300 0.110 0.000 2.358 313 W HA -0.166 4.493 4.660 -0.002 0.000 0.303 313 W C 1.823 178.282 176.519 -0.100 0.000 1.208 313 W CA 1.653 59.027 57.345 0.048 0.000 1.274 313 W CB -0.039 29.453 29.460 0.052 0.000 1.138 313 W HN 0.051 nan 8.180 nan 0.000 0.515 314 V N 0.022 120.007 119.914 0.119 0.000 2.343 314 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 314 V C 2.460 178.350 176.094 -0.339 0.000 1.051 314 V CA 2.191 64.417 62.300 -0.122 0.000 1.036 314 V CB -1.275 30.614 31.823 0.110 0.000 0.654 314 V HN 0.334 nan 8.190 nan 0.000 0.451 315 S N -0.206 115.351 115.700 -0.238 0.000 2.383 315 S HA -0.163 4.306 4.470 -0.002 0.000 0.227 315 S C 2.056 176.503 174.600 -0.255 0.000 1.026 315 S CA 2.076 60.137 58.200 -0.233 0.000 0.981 315 S CB -0.129 62.977 63.200 -0.155 0.000 0.818 315 S HN 0.677 nan 8.310 nan 0.000 0.472 316 K N 0.299 120.523 120.400 -0.293 0.000 2.365 316 K HA 0.332 4.651 4.320 -0.002 0.000 0.195 316 K C 1.750 178.079 176.600 -0.451 0.000 1.079 316 K CA 0.288 56.416 56.287 -0.265 0.000 0.979 316 K CB -0.156 32.259 32.500 -0.141 0.000 0.929 316 K HN 0.258 nan 8.250 nan 0.000 0.523 317 K N -0.485 119.388 120.400 -0.878 0.000 2.391 317 K HA 0.223 4.542 4.320 -0.002 0.000 0.197 317 K C 0.030 175.675 176.600 -1.592 0.000 1.087 317 K CA -0.242 55.342 56.287 -1.172 0.000 1.012 317 K CB 0.153 31.828 32.500 -1.376 0.000 0.925 317 K HN 0.284 nan 8.250 nan 0.000 0.547 318 L N 3.679 123.928 121.223 -1.624 0.000 2.325 318 L HA 0.135 4.474 4.340 -0.002 0.000 0.284 318 L C -1.019 175.122 176.870 -1.216 0.000 1.089 318 L CA 0.305 54.376 54.840 -1.282 0.000 0.836 318 L CB -0.116 41.391 42.059 -0.921 0.000 1.184 318 L HN 0.121 nan 8.230 nan 0.000 0.444 319 H N 6.037 124.757 119.070 -0.584 0.000 2.658 319 H HA 0.232 4.787 4.556 -0.002 0.000 0.337 319 H C -0.065 175.067 175.328 -0.326 0.000 1.009 319 H CA -0.485 55.306 56.048 -0.428 0.000 1.231 319 H CB 0.996 30.618 29.762 -0.233 0.000 1.508 319 H HN 0.624 nan 8.280 nan 0.000 0.517 320 F N 0.353 120.379 119.950 0.126 0.000 2.765 320 F HA 0.054 4.580 4.527 -0.002 0.000 0.302 320 F C 0.767 176.629 175.800 0.103 0.000 1.111 320 F CA -0.055 58.027 58.000 0.137 0.000 1.359 320 F CB 0.534 39.643 39.000 0.182 0.000 1.097 320 F HN 0.295 nan 8.300 nan 0.000 0.577 321 E N 1.723 122.048 120.200 0.207 0.000 2.148 321 E HA 0.109 4.458 4.350 -0.002 0.000 0.308 321 E C -0.528 176.136 176.600 0.108 0.000 1.278 321 E CA 0.188 56.663 56.400 0.125 0.000 1.368 321 E CB -0.192 29.541 29.700 0.055 0.000 1.229 321 E HN 0.209 nan 8.360 nan 0.000 0.494 322 K N 0.652 121.137 120.400 0.141 0.000 2.371 322 K HA 0.212 4.531 4.320 -0.002 0.000 0.251 322 K C -0.912 175.757 176.600 0.115 0.000 0.934 322 K CA -0.970 55.393 56.287 0.126 0.000 0.798 322 K CB 1.672 34.266 32.500 0.158 0.000 1.204 322 K HN 0.028 nan 8.250 nan 0.000 0.427 323 D N 3.132 123.591 120.400 0.099 0.000 2.470 323 D HA 0.183 4.822 4.640 -0.002 0.000 0.226 323 D C -1.472 174.896 176.300 0.113 0.000 1.196 323 D CA 0.122 54.177 54.000 0.091 0.000 0.979 323 D CB 0.357 41.203 40.800 0.077 0.000 1.059 323 D HN 0.196 nan 8.370 nan 0.000 0.515 324 V N 3.188 123.172 119.914 0.117 0.000 2.969 324 V HA 0.250 4.369 4.120 -0.002 0.000 0.304 324 V C -1.547 174.612 176.094 0.110 0.000 1.192 324 V CA -0.921 61.465 62.300 0.144 0.000 0.962 324 V CB 2.440 34.376 31.823 0.189 0.000 1.045 324 V HN 0.201 nan 8.190 nan 0.000 0.428 325 D N 3.894 124.381 120.400 0.144 0.000 2.249 325 D HA 0.545 5.184 4.640 -0.002 0.000 0.246 325 D C -0.149 176.180 176.300 0.048 0.000 1.114 325 D CA 0.367 54.426 54.000 0.099 0.000 0.854 325 D CB 1.781 42.699 40.800 0.198 0.000 1.132 325 D HN 0.742 nan 8.370 nan 0.000 0.461 326 V N 0.643 120.438 119.914 -0.198 0.000 2.864 326 V HA 0.533 4.652 4.120 -0.002 0.000 0.314 326 V C -0.040 175.835 176.094 -0.365 0.000 1.073 326 V CA -1.119 60.771 62.300 -0.685 0.000 0.956 326 V CB 2.205 33.442 31.823 -0.975 0.000 1.023 326 V HN 0.428 nan 8.190 nan 0.000 0.435 327 N N 2.030 120.557 118.700 -0.287 0.000 2.458 327 N HA 0.110 4.849 4.740 -0.002 0.000 0.270 327 N C 0.713 176.198 175.510 -0.042 0.000 1.102 327 N CA -0.379 52.699 53.050 0.046 0.000 0.967 327 N CB 1.571 40.274 38.487 0.360 0.000 1.078 327 N HN 0.904 nan 8.380 nan 0.000 0.471 328 L N 6.493 127.709 121.223 -0.010 0.000 1.990 328 L HA -0.158 4.181 4.340 -0.002 0.000 0.213 328 L C 1.940 178.883 176.870 0.121 0.000 1.072 328 L CA 1.895 56.733 54.840 -0.002 0.000 0.755 328 L CB -1.064 40.957 42.059 -0.063 0.000 0.889 328 L HN 0.725 nan 8.230 nan 0.000 0.432 329 F N 0.277 120.252 119.950 0.042 0.000 2.051 329 F HA -0.205 4.321 4.527 -0.002 0.000 0.296 329 F C 2.354 178.238 175.800 0.140 0.000 1.122 329 F CA 1.952 60.005 58.000 0.089 0.000 1.201 329 F CB -0.318 38.724 39.000 0.069 0.000 0.978 329 F HN 0.147 nan 8.300 nan 0.000 0.472 330 E N 0.566 120.725 120.200 -0.069 0.000 2.118 330 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 330 E C 2.423 178.970 176.600 -0.088 0.000 0.992 330 E CA 1.621 57.935 56.400 -0.142 0.000 0.804 330 E CB -0.783 29.041 29.700 0.207 0.000 0.741 330 E HN 0.595 nan 8.360 nan 0.000 0.458 331 S N -0.131 115.538 115.700 -0.051 0.000 2.436 331 S HA -0.034 4.435 4.470 -0.002 0.000 0.228 331 S C 2.095 176.783 174.600 0.147 0.000 1.014 331 S CA 1.150 59.361 58.200 0.017 0.000 0.950 331 S CB -0.241 62.969 63.200 0.015 0.000 0.784 331 S HN 0.070 nan 8.310 nan 0.000 0.504 332 T N 3.772 118.410 114.554 0.140 0.000 2.770 332 T HA 0.103 4.452 4.350 -0.002 0.000 0.263 332 T C 1.855 176.637 174.700 0.137 0.000 1.039 332 T CA 1.507 63.741 62.100 0.223 0.000 1.142 332 T CB -0.549 68.529 68.868 0.349 0.000 0.868 332 T HN 0.704 nan 8.240 nan 0.000 0.435 333 I N -0.603 119.972 120.570 0.009 0.000 2.493 333 I HA -0.017 4.152 4.170 -0.002 0.000 0.254 333 I C 2.407 178.618 176.117 0.156 0.000 1.160 333 I CA 1.279 62.612 61.300 0.055 0.000 1.445 333 I CB -0.281 37.630 38.000 -0.149 0.000 1.086 333 I HN 0.050 nan 8.210 nan 0.000 0.433 334 R N 1.197 121.750 120.500 0.088 0.000 2.062 334 R HA 0.260 4.599 4.340 -0.002 0.000 0.218 334 R C 2.417 178.736 176.300 0.031 0.000 1.161 334 R CA 1.174 57.364 56.100 0.149 0.000 0.994 334 R CB -0.189 30.180 30.300 0.114 0.000 0.888 334 R HN 0.308 nan 8.270 nan 0.000 0.442 335 I N 0.731 121.259 120.570 -0.070 0.000 2.206 335 I HA -0.213 3.956 4.170 -0.002 0.000 0.239 335 I C 2.339 178.325 176.117 -0.219 0.000 1.078 335 I CA 0.730 61.888 61.300 -0.236 0.000 1.367 335 I CB -0.228 37.415 38.000 -0.595 0.000 1.078 335 I HN 0.094 nan 8.210 nan 0.000 0.413 336 L N 1.383 122.539 121.223 -0.111 0.000 2.017 336 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 336 L C 2.329 179.169 176.870 -0.050 0.000 1.073 336 L CA 2.229 57.038 54.840 -0.052 0.000 0.745 336 L CB -1.287 40.785 42.059 0.023 0.000 0.894 336 L HN 0.200 nan 8.230 nan 0.000 0.432 337 G N -1.185 107.625 108.800 0.016 0.000 2.418 337 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 337 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 337 G C 1.506 176.270 174.900 -0.227 0.000 1.158 337 G CA 0.582 45.713 45.100 0.052 0.000 0.771 337 G HN 0.597 nan 8.290 nan 0.000 0.545 338 G N 0.668 109.145 108.800 -0.538 0.000 2.408 338 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.217 338 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.217 338 G C 1.792 176.438 174.900 -0.424 0.000 1.150 338 G CA 0.612 45.156 45.100 -0.928 0.000 0.776 338 G HN 0.422 nan 8.290 nan 0.000 0.542 339 L N -0.194 120.891 121.223 -0.230 0.000 2.109 339 L HA 0.091 4.430 4.340 -0.002 0.000 0.207 339 L C 2.849 179.691 176.870 -0.047 0.000 1.086 339 L CA 0.324 55.105 54.840 -0.098 0.000 0.760 339 L CB -0.310 41.753 42.059 0.007 0.000 0.910 339 L HN 0.171 nan 8.230 nan 0.000 0.437 340 L N -0.463 120.736 121.223 -0.041 0.000 2.046 340 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 340 L C 2.903 179.846 176.870 0.120 0.000 1.077 340 L CA 1.650 56.525 54.840 0.059 0.000 0.747 340 L CB -0.583 41.528 42.059 0.087 0.000 0.896 340 L HN 0.393 nan 8.230 nan 0.000 0.432 341 S N -0.031 115.680 115.700 0.019 0.000 2.383 341 S HA -0.132 4.337 4.470 -0.002 0.000 0.227 341 S C 2.171 176.690 174.600 -0.134 0.000 1.026 341 S CA 0.763 58.965 58.200 0.004 0.000 0.981 341 S CB -0.474 62.715 63.200 -0.018 0.000 0.818 341 S HN 0.339 nan 8.310 nan 0.000 0.472 342 A N 0.965 123.632 122.820 -0.255 0.000 1.933 342 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 342 A C 2.041 179.417 177.584 -0.347 0.000 1.175 342 A CA 1.484 53.244 52.037 -0.462 0.000 0.628 342 A CB -1.259 17.173 19.000 -0.947 0.000 0.814 342 A HN 0.735 nan 8.150 nan 0.000 0.444 343 Y N -0.132 120.040 120.300 -0.213 0.000 2.114 343 Y HA -0.308 4.241 4.550 -0.002 0.000 0.284 343 Y C 2.403 178.185 175.900 -0.197 0.000 1.143 343 Y CA 2.441 60.502 58.100 -0.066 0.000 1.135 343 Y CB -0.471 37.921 38.460 -0.113 0.000 0.980 343 Y HN 0.505 nan 8.280 nan 0.000 0.499 344 H N -0.700 118.148 119.070 -0.369 0.000 2.353 344 H HA -0.158 4.398 4.556 -0.001 0.000 0.300 344 H C 1.856 176.908 175.328 -0.460 0.000 1.090 344 H CA 1.791 57.577 56.048 -0.438 0.000 1.327 344 H CB -0.067 29.606 29.762 -0.148 0.000 1.383 344 H HN 0.276 nan 8.280 nan 0.000 0.508 345 L N -0.058 120.903 121.223 -0.437 0.000 2.072 345 L HA -0.126 4.213 4.340 -0.002 0.000 0.205 345 L C 2.530 178.609 176.870 -1.319 0.000 1.079 345 L CA 1.816 56.173 54.840 -0.805 0.000 0.752 345 L CB -0.654 40.796 42.059 -1.014 0.000 0.906 345 L HN 0.333 nan 8.230 nan 0.000 0.436 346 S N -1.438 113.503 115.700 -1.266 0.000 2.458 346 S HA 0.194 4.663 4.470 -0.002 0.000 0.223 346 S C 1.737 176.081 174.600 -0.428 0.000 1.019 346 S CA 0.472 57.963 58.200 -1.180 0.000 0.937 346 S CB -0.078 62.818 63.200 -0.508 0.000 0.788 346 S HN 0.485 nan 8.310 nan 0.000 0.511 347 G N 1.249 109.816 108.800 -0.388 0.000 2.162 347 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.260 347 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.260 347 G C -0.260 174.601 174.900 -0.064 0.000 0.976 347 G CA 0.255 45.181 45.100 -0.290 0.000 0.655 347 G HN 0.627 nan 8.290 nan 0.000 0.533 348 D N 0.611 121.061 120.400 0.084 0.000 2.336 348 D HA 0.514 5.153 4.640 -0.002 0.000 0.249 348 D C 1.558 178.016 176.300 0.263 0.000 1.213 348 D CA 0.270 54.374 54.000 0.173 0.000 0.870 348 D CB 0.876 41.805 40.800 0.214 0.000 1.076 348 D HN 0.044 nan 8.370 nan 0.000 0.483 349 S N 2.988 118.794 115.700 0.176 0.000 2.440 349 S HA -0.181 4.288 4.470 -0.002 0.000 0.238 349 S C 1.800 176.372 174.600 -0.047 0.000 1.010 349 S CA 0.164 58.434 58.200 0.116 0.000 0.972 349 S CB -0.050 63.177 63.200 0.044 0.000 0.774 349 S HN 0.589 nan 8.310 nan 0.000 0.501 350 L N 1.194 122.320 121.223 -0.161 0.000 2.013 350 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 350 L C 1.690 178.392 176.870 -0.281 0.000 1.073 350 L CA 1.946 56.602 54.840 -0.306 0.000 0.753 350 L CB -0.862 40.877 42.059 -0.534 0.000 0.890 350 L HN 0.208 nan 8.230 nan 0.000 0.432 351 F N -0.913 119.051 119.950 0.023 0.000 2.216 351 F HA -0.156 4.370 4.527 -0.002 0.000 0.300 351 F C 2.428 178.169 175.800 -0.098 0.000 1.085 351 F CA 1.230 59.232 58.000 0.003 0.000 1.326 351 F CB -0.820 38.225 39.000 0.075 0.000 1.027 351 F HN 0.080 nan 8.300 nan 0.000 0.497 352 L N -0.179 120.978 121.223 -0.110 0.000 2.109 352 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 352 L C 2.608 179.349 176.870 -0.215 0.000 1.086 352 L CA 1.252 55.849 54.840 -0.405 0.000 0.760 352 L CB -0.269 41.223 42.059 -0.945 0.000 0.910 352 L HN 0.072 nan 8.230 nan 0.000 0.437 353 R N -0.296 120.116 120.500 -0.147 0.000 2.081 353 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 353 R C 2.202 178.498 176.300 -0.008 0.000 1.131 353 R CA 1.062 57.114 56.100 -0.081 0.000 0.960 353 R CB -0.151 30.105 30.300 -0.073 0.000 0.856 353 R HN 0.262 nan 8.270 nan 0.000 0.436 354 K N 0.420 120.838 120.400 0.031 0.000 2.097 354 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 354 K C 2.050 178.757 176.600 0.179 0.000 1.050 354 K CA 1.270 57.669 56.287 0.187 0.000 0.938 354 K CB -0.320 32.289 32.500 0.183 0.000 0.718 354 K HN 0.145 nan 8.250 nan 0.000 0.442 355 A N 1.440 124.280 122.820 0.033 0.000 1.902 355 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 355 A C 2.190 179.684 177.584 -0.151 0.000 1.181 355 A CA 1.808 53.804 52.037 -0.067 0.000 0.623 355 A CB -0.427 18.496 19.000 -0.128 0.000 0.818 355 A HN 0.452 nan 8.150 nan 0.000 0.443 356 E N -0.441 119.673 120.200 -0.144 0.000 2.106 356 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 356 E C 1.708 178.274 176.600 -0.056 0.000 0.984 356 E CA 1.163 57.472 56.400 -0.152 0.000 0.806 356 E CB -0.116 29.540 29.700 -0.074 0.000 0.750 356 E HN 0.567 nan 8.360 nan 0.000 0.458 357 D N -0.022 120.389 120.400 0.018 0.000 2.084 357 D HA -0.214 4.425 4.640 -0.002 0.000 0.194 357 D C 1.793 178.072 176.300 -0.034 0.000 0.990 357 D CA 1.080 55.126 54.000 0.077 0.000 0.826 357 D CB -0.455 40.487 40.800 0.238 0.000 0.971 357 D HN 0.259 nan 8.370 nan 0.000 0.453 358 F N 0.790 120.511 119.950 -0.380 0.000 2.134 358 F HA -0.048 4.478 4.527 -0.002 0.000 0.299 358 F C 2.305 177.873 175.800 -0.387 0.000 1.097 358 F CA 1.911 59.504 58.000 -0.679 0.000 1.264 358 F CB -0.325 38.125 39.000 -0.916 0.000 1.001 358 F HN 0.068 nan 8.300 nan 0.000 0.479 359 G N -0.228 108.380 108.800 -0.319 0.000 2.440 359 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.218 359 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.218 359 G C 1.333 176.217 174.900 -0.027 0.000 1.154 359 G CA 1.289 46.111 45.100 -0.463 0.000 0.767 359 G HN 0.380 nan 8.290 nan 0.000 0.552 360 N N 0.100 118.859 118.700 0.098 0.000 2.166 360 N HA -0.042 4.697 4.740 -0.002 0.000 0.186 360 N C 2.275 177.811 175.510 0.044 0.000 1.019 360 N CA 0.792 53.957 53.050 0.192 0.000 0.856 360 N CB -0.149 38.419 38.487 0.136 0.000 0.993 360 N HN 0.242 nan 8.380 nan 0.000 0.426 361 R N 0.061 120.497 120.500 -0.107 0.000 2.237 361 R HA 0.044 4.383 4.340 -0.002 0.000 0.219 361 R C 1.404 177.582 176.300 -0.204 0.000 1.080 361 R CA 0.617 56.615 56.100 -0.170 0.000 0.995 361 R CB -0.096 30.045 30.300 -0.266 0.000 0.875 361 R HN 0.297 nan 8.270 nan 0.000 0.462 362 L N -0.465 120.639 121.223 -0.198 0.000 2.375 362 L HA 0.009 4.348 4.340 -0.002 0.000 0.215 362 L C 2.077 179.059 176.870 0.186 0.000 1.108 362 L CA 0.099 54.889 54.840 -0.082 0.000 0.830 362 L CB -0.175 41.868 42.059 -0.027 0.000 0.959 362 L HN 0.126 nan 8.230 nan 0.000 0.457 363 M N 0.495 120.277 119.600 0.303 0.000 2.143 363 M HA -0.140 4.339 4.480 -0.002 0.000 0.258 363 M C -0.380 176.120 176.300 0.333 0.000 1.071 363 M CA 1.873 57.427 55.300 0.423 0.000 1.088 363 M CB -2.041 30.709 32.600 0.249 0.000 1.360 363 M HN 0.095 nan 8.290 nan 0.000 0.404 364 P HA -0.074 nan 4.420 nan 0.000 0.223 364 P C 1.059 178.436 177.300 0.129 0.000 1.144 364 P CA 1.577 64.751 63.100 0.123 0.000 0.783 364 P CB -0.312 31.425 31.700 0.061 0.000 0.771 365 A N -0.710 122.145 122.820 0.059 0.000 2.067 365 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 365 A C 1.609 179.083 177.584 -0.183 0.000 1.158 365 A CA 0.902 52.898 52.037 -0.068 0.000 0.661 365 A CB -1.527 17.298 19.000 -0.291 0.000 0.801 365 A HN 0.133 nan 8.150 nan 0.000 0.452 366 F N -0.257 119.692 119.950 -0.002 0.000 2.797 366 F HA 0.178 4.704 4.527 -0.002 0.000 0.302 366 F C 1.984 177.733 175.800 -0.085 0.000 1.130 366 F CA 0.662 58.619 58.000 -0.072 0.000 1.387 366 F CB -0.131 38.830 39.000 -0.065 0.000 1.107 366 F HN 0.205 nan 8.300 nan 0.000 0.577 367 R N 1.586 122.155 120.500 0.115 0.000 3.688 367 R HA 0.423 4.762 4.340 -0.002 0.000 0.194 367 R C 0.221 176.512 176.300 -0.016 0.000 1.677 367 R CA 0.466 56.609 56.100 0.072 0.000 1.351 367 R CB -1.952 28.418 30.300 0.116 0.000 1.338 367 R HN 0.282 nan 8.270 nan 0.000 0.731 368 T N -2.787 111.677 114.554 -0.149 0.000 2.887 368 T HA 0.598 4.947 4.350 -0.002 0.000 0.292 368 T C -1.876 172.699 174.700 -0.210 0.000 1.087 368 T CA -1.118 60.804 62.100 -0.297 0.000 1.009 368 T CB 2.570 71.109 68.868 -0.547 0.000 1.203 368 T HN 0.123 nan 8.240 nan 0.000 0.518 369 P HA -0.062 nan 4.420 nan 0.000 0.219 369 P C 1.499 178.708 177.300 -0.150 0.000 1.150 369 P CA 1.259 64.260 63.100 -0.165 0.000 0.814 369 P CB -0.012 31.585 31.700 -0.172 0.000 0.787 370 S N -1.166 114.420 115.700 -0.190 0.000 2.528 370 S HA 0.108 4.577 4.470 -0.002 0.000 0.219 370 S C 1.157 175.596 174.600 -0.267 0.000 0.985 370 S CA 0.197 58.256 58.200 -0.235 0.000 0.914 370 S CB -0.610 62.437 63.200 -0.254 0.000 0.776 370 S HN 0.097 nan 8.310 nan 0.000 0.526 371 K N -0.523 119.759 120.400 -0.197 0.000 3.553 371 K HA -0.102 4.217 4.320 -0.002 0.000 0.303 371 K C -0.685 175.859 176.600 -0.093 0.000 1.327 371 K CA 0.855 57.072 56.287 -0.117 0.000 0.983 371 K CB -1.633 30.813 32.500 -0.091 0.000 1.275 371 K HN 0.379 nan 8.250 nan 0.000 0.453 372 I N 3.298 123.754 120.570 -0.191 0.000 2.471 372 I HA 0.076 4.246 4.170 -0.002 0.000 0.286 372 I C -1.436 174.548 176.117 -0.221 0.000 1.079 372 I CA -2.080 59.126 61.300 -0.155 0.000 1.398 372 I CB -0.160 37.744 38.000 -0.160 0.000 1.403 372 I HN -0.041 nan 8.210 nan 0.000 0.530 373 P HA 0.041 nan 4.420 nan 0.000 0.272 373 P C -0.717 176.402 177.300 -0.301 0.000 1.223 373 P CA -0.030 62.809 63.100 -0.436 0.000 0.784 373 P CB 0.489 31.668 31.700 -0.868 0.000 0.923 374 Y N 0.245 120.432 120.300 -0.189 0.000 2.426 374 Y HA -0.031 4.518 4.550 -0.001 0.000 0.344 374 Y C 2.400 178.226 175.900 -0.124 0.000 1.256 374 Y CA 0.206 58.245 58.100 -0.102 0.000 1.451 374 Y CB 0.237 38.645 38.460 -0.088 0.000 1.342 374 Y HN 0.353 nan 8.280 nan 0.000 0.600 375 S N -0.034 115.751 115.700 0.141 0.000 2.387 375 S HA -0.084 4.385 4.470 -0.002 0.000 0.226 375 S C -0.279 174.334 174.600 0.021 0.000 1.026 375 S CA 0.952 59.202 58.200 0.082 0.000 0.972 375 S CB -0.086 63.197 63.200 0.138 0.000 0.814 375 S HN 0.566 nan 8.310 nan 0.000 0.477 376 D N -0.317 120.035 120.400 -0.080 0.000 2.419 376 D HA 0.639 5.278 4.640 -0.002 0.000 0.234 376 D C -1.019 175.067 176.300 -0.357 0.000 1.014 376 D CA -0.338 53.524 54.000 -0.230 0.000 0.919 376 D CB 2.265 42.865 40.800 -0.334 0.000 1.366 376 D HN 0.007 nan 8.370 nan 0.000 0.490 377 V N 0.839 120.580 119.914 -0.289 0.000 2.891 377 V HA 0.340 4.459 4.120 -0.002 0.000 0.304 377 V C -1.540 174.454 176.094 -0.167 0.000 1.171 377 V CA -0.794 61.368 62.300 -0.230 0.000 0.943 377 V CB 2.205 33.927 31.823 -0.167 0.000 1.037 377 V HN 0.583 nan 8.190 nan 0.000 0.427 378 N N 4.696 123.339 118.700 -0.095 0.000 2.437 378 N HA 0.331 5.070 4.740 -0.002 0.000 0.243 378 N C 1.397 176.882 175.510 -0.042 0.000 1.041 378 N CA -0.079 52.952 53.050 -0.030 0.000 0.940 378 N CB 0.955 39.461 38.487 0.031 0.000 1.133 378 N HN 0.775 nan 8.380 nan 0.000 0.506 379 I N 0.748 121.280 120.570 -0.062 0.000 2.700 379 I HA 0.020 4.189 4.170 -0.002 0.000 0.261 379 I C 1.497 177.619 176.117 0.007 0.000 1.219 379 I CA 1.151 62.407 61.300 -0.073 0.000 1.463 379 I CB -0.150 37.799 38.000 -0.086 0.000 1.092 379 I HN 0.484 nan 8.210 nan 0.000 0.452 380 G N 1.249 110.074 108.800 0.041 0.000 2.490 380 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.211 380 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.211 380 G C 1.684 176.608 174.900 0.040 0.000 1.159 380 G CA 0.915 46.050 45.100 0.057 0.000 0.819 380 G HN 0.496 nan 8.290 nan 0.000 0.539 381 T N -3.152 111.422 114.554 0.034 0.000 3.044 381 T HA 0.363 4.712 4.350 -0.002 0.000 0.255 381 T C 1.944 176.656 174.700 0.021 0.000 1.073 381 T CA 1.200 63.317 62.100 0.029 0.000 1.125 381 T CB 0.141 69.030 68.868 0.035 0.000 0.908 381 T HN 1.351 nan 8.240 nan 0.000 0.480 382 G N 1.143 109.949 108.800 0.010 0.000 2.157 382 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.239 382 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.239 382 G C 0.115 175.019 174.900 0.007 0.000 0.982 382 G CA 0.024 45.127 45.100 0.005 0.000 0.650 382 G HN 1.518 nan 8.290 nan 0.000 0.527 383 V N -1.423 118.496 119.914 0.009 0.000 2.465 383 V HA 0.921 5.040 4.120 -0.002 0.000 0.279 383 V C 0.462 176.538 176.094 -0.030 0.000 1.045 383 V CA -0.232 62.073 62.300 0.009 0.000 0.938 383 V CB 1.271 33.116 31.823 0.036 0.000 0.986 383 V HN 1.674 nan 8.190 nan 0.000 0.467 384 A N 4.354 127.128 122.820 -0.077 0.000 2.299 384 A HA 1.051 5.370 4.320 -0.002 0.000 0.332 384 A C -0.404 176.917 177.584 -0.438 0.000 1.131 384 A CA -0.198 51.713 52.037 -0.209 0.000 0.844 384 A CB 1.104 20.097 19.000 -0.013 0.000 1.251 384 A HN 2.033 nan 8.150 nan 0.000 0.486 385 H N -1.780 117.001 119.070 -0.482 0.000 3.005 385 H HA 0.601 5.156 4.556 -0.002 0.000 0.311 385 H C -3.460 171.735 175.328 -0.221 0.000 1.366 385 H CA -1.478 54.187 56.048 -0.639 0.000 1.210 385 H CB 0.541 30.115 29.762 -0.313 0.000 1.894 385 H HN 0.450 nan 8.280 nan 0.000 0.520 386 P HA 0.250 nan 4.420 nan 0.000 0.275 386 P C -2.453 175.024 177.300 0.295 0.000 1.266 386 P CA -1.345 61.916 63.100 0.268 0.000 0.793 386 P CB 0.134 31.997 31.700 0.272 0.000 1.074 387 P HA 0.009 nan 4.420 nan 0.000 0.272 387 P C 0.482 177.867 177.300 0.142 0.000 1.248 387 P CA 0.073 63.291 63.100 0.198 0.000 0.799 387 P CB 0.118 31.918 31.700 0.166 0.000 0.997 392 D N 1.574 121.987 120.400 0.021 0.000 2.494 392 D HA 0.670 5.309 4.640 -0.002 0.000 0.259 392 D C -0.074 176.354 176.300 0.214 0.000 1.109 392 D CA -0.651 53.423 54.000 0.124 0.000 1.040 392 D CB 0.871 41.768 40.800 0.162 0.000 1.175 392 D HN 0.362 nan 8.370 nan 0.000 0.584 393 S N -0.540 115.284 115.700 0.207 0.000 2.632 393 S HA 0.493 4.962 4.470 -0.002 0.000 0.271 393 S C -0.033 174.685 174.600 0.198 0.000 1.260 393 S CA -0.864 57.440 58.200 0.173 0.000 1.010 393 S CB 1.012 64.258 63.200 0.077 0.000 0.965 393 S HN 0.558 nan 8.310 nan 0.000 0.534 394 T N -0.844 113.738 114.554 0.046 0.000 2.882 394 T HA 0.348 4.697 4.350 -0.002 0.000 0.287 394 T C 1.278 175.857 174.700 -0.202 0.000 0.992 394 T CA -0.868 61.096 62.100 -0.225 0.000 1.076 394 T CB 0.771 69.415 68.868 -0.373 0.000 0.961 394 T HN 0.178 nan 8.240 nan 0.000 0.490 395 V N 3.110 122.881 119.914 -0.239 0.000 2.287 395 V HA -0.140 3.979 4.120 -0.002 0.000 0.248 395 V C 3.116 179.105 176.094 -0.175 0.000 1.053 395 V CA 2.372 64.585 62.300 -0.145 0.000 1.027 395 V CB -1.599 30.125 31.823 -0.165 0.000 0.646 395 V HN 1.082 nan 8.190 nan 0.000 0.447 396 A N -0.540 122.120 122.820 -0.266 0.000 1.933 396 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 396 A C 2.191 179.511 177.584 -0.441 0.000 1.175 396 A CA 1.922 53.780 52.037 -0.298 0.000 0.628 396 A CB -0.488 18.291 19.000 -0.368 0.000 0.814 396 A HN 0.631 nan 8.150 nan 0.000 0.444 397 E N -0.432 119.452 120.200 -0.526 0.000 2.110 397 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 397 E C 1.964 178.503 176.600 -0.103 0.000 0.988 397 E CA 1.660 57.761 56.400 -0.497 0.000 0.804 397 E CB -0.263 29.263 29.700 -0.290 0.000 0.745 397 E HN 0.669 nan 8.360 nan 0.000 0.458 398 V N -1.135 118.735 119.914 -0.074 0.000 3.406 398 V HA 0.033 4.152 4.120 -0.002 0.000 0.263 398 V C 1.785 177.915 176.094 0.061 0.000 1.172 398 V CA 1.398 63.694 62.300 -0.006 0.000 1.140 398 V CB -0.058 31.754 31.823 -0.018 0.000 0.784 398 V HN 0.224 nan 8.190 nan 0.000 0.467 399 T N -3.712 110.882 114.554 0.065 0.000 3.085 399 T HA 0.290 4.639 4.350 -0.002 0.000 0.264 399 T C 0.909 175.684 174.700 0.125 0.000 1.019 399 T CA 0.576 62.769 62.100 0.156 0.000 0.910 399 T CB 0.084 69.128 68.868 0.293 0.000 1.059 399 T HN 0.372 nan 8.240 nan 0.000 0.542 400 S N 1.509 117.231 115.700 0.037 0.000 2.661 400 S HA 0.414 4.883 4.470 -0.002 0.000 0.245 400 S C 0.840 175.544 174.600 0.173 0.000 1.117 400 S CA -0.679 57.388 58.200 -0.222 0.000 1.091 400 S CB -0.330 62.700 63.200 -0.283 0.000 0.887 400 S HN 0.734 nan 8.310 nan 0.000 0.491 401 I N -3.246 117.543 120.570 0.364 0.000 4.442 401 I HA 0.350 4.519 4.170 -0.002 0.000 0.331 401 I C 1.291 177.683 176.117 0.459 0.000 1.364 401 I CA -0.212 61.341 61.300 0.421 0.000 1.207 401 I CB 0.212 38.357 38.000 0.241 0.000 1.298 401 I HN -0.070 nan 8.210 nan 0.000 0.463 402 Q N 1.899 121.968 119.800 0.447 0.000 2.046 402 Q HA 0.046 4.385 4.340 -0.002 0.000 0.200 402 Q C 2.207 178.360 176.000 0.255 0.000 0.975 402 Q CA 1.969 57.964 55.803 0.319 0.000 0.836 402 Q CB -0.317 28.571 28.738 0.250 0.000 0.896 402 Q HN 0.557 nan 8.270 nan 0.000 0.428 403 L N 0.254 121.552 121.223 0.125 0.000 2.012 403 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 403 L C 2.073 179.034 176.870 0.152 0.000 1.073 403 L CA 1.437 56.263 54.840 -0.023 0.000 0.748 403 L CB -0.456 41.446 42.059 -0.263 0.000 0.891 403 L HN 0.221 nan 8.230 nan 0.000 0.431 404 E N -0.151 120.210 120.200 0.267 0.000 2.031 404 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 404 E C 1.998 178.723 176.600 0.209 0.000 0.994 404 E CA 1.447 57.993 56.400 0.244 0.000 0.800 404 E CB -0.371 29.504 29.700 0.292 0.000 0.752 404 E HN 0.322 nan 8.360 nan 0.000 0.447 405 F N 0.502 120.539 119.950 0.145 0.000 2.186 405 F HA -0.066 4.460 4.527 -0.002 0.000 0.299 405 F C 2.376 178.286 175.800 0.184 0.000 1.090 405 F CA 0.873 58.955 58.000 0.136 0.000 1.307 405 F CB 0.038 39.156 39.000 0.197 0.000 1.019 405 F HN -0.128 nan 8.300 nan 0.000 0.489 406 R N -0.030 120.707 120.500 0.396 0.000 2.081 406 R HA -0.190 4.149 4.340 -0.002 0.000 0.235 406 R C 2.084 178.653 176.300 0.448 0.000 1.131 406 R CA 1.617 57.972 56.100 0.425 0.000 0.960 406 R CB -0.338 30.219 30.300 0.428 0.000 0.856 406 R HN 0.110 nan 8.270 nan 0.000 0.436 407 E N 0.722 121.155 120.200 0.388 0.000 2.106 407 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 407 E C 1.684 178.378 176.600 0.158 0.000 0.984 407 E CA 0.846 57.455 56.400 0.347 0.000 0.806 407 E CB -0.192 29.688 29.700 0.300 0.000 0.750 407 E HN 0.136 nan 8.360 nan 0.000 0.458 408 L N 0.080 121.323 121.223 0.032 0.000 2.083 408 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 408 L C 2.214 179.083 176.870 -0.002 0.000 1.083 408 L CA 1.879 56.632 54.840 -0.146 0.000 0.752 408 L CB -0.798 40.930 42.059 -0.552 0.000 0.899 408 L HN 0.057 nan 8.230 nan 0.000 0.433 409 S N -0.717 115.077 115.700 0.157 0.000 2.383 409 S HA -0.167 4.302 4.470 -0.002 0.000 0.227 409 S C 2.081 176.710 174.600 0.048 0.000 1.026 409 S CA 1.186 59.513 58.200 0.211 0.000 0.981 409 S CB -0.330 63.001 63.200 0.218 0.000 0.818 409 S HN 0.467 nan 8.310 nan 0.000 0.472 410 R N 0.890 121.380 120.500 -0.017 0.000 2.081 410 R HA -0.027 4.312 4.340 -0.002 0.000 0.235 410 R C 1.998 178.250 176.300 -0.080 0.000 1.131 410 R CA 1.210 57.214 56.100 -0.159 0.000 0.960 410 R CB -0.335 29.774 30.300 -0.318 0.000 0.856 410 R HN 0.373 nan 8.270 nan 0.000 0.436 411 L N -0.015 121.197 121.223 -0.017 0.000 2.179 411 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 411 L C 2.435 179.278 176.870 -0.045 0.000 1.096 411 L CA 1.578 56.406 54.840 -0.021 0.000 0.779 411 L CB -0.323 41.710 42.059 -0.043 0.000 0.922 411 L HN 0.383 nan 8.230 nan 0.000 0.443 412 T N -4.520 110.021 114.554 -0.022 0.000 3.051 412 T HA 0.215 4.564 4.350 -0.002 0.000 0.255 412 T C 1.575 176.281 174.700 0.011 0.000 1.085 412 T CA 0.588 62.688 62.100 0.000 0.000 1.109 412 T CB 0.640 69.549 68.868 0.069 0.000 0.921 412 T HN 0.411 nan 8.240 nan 0.000 0.488 413 G N 1.456 110.259 108.800 0.006 0.000 2.179 413 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.260 413 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.260 413 G C -0.141 174.755 174.900 -0.007 0.000 0.977 413 G CA 0.151 45.242 45.100 -0.015 0.000 0.641 413 G HN 0.708 nan 8.290 nan 0.000 0.533 414 D N 0.791 121.212 120.400 0.035 0.000 2.365 414 D HA 0.390 5.029 4.640 -0.002 0.000 0.237 414 D C 1.484 177.756 176.300 -0.046 0.000 1.190 414 D CA -0.320 53.664 54.000 -0.026 0.000 0.867 414 D CB 0.440 41.233 40.800 -0.012 0.000 1.050 414 D HN 0.379 nan 8.370 nan 0.000 0.491 415 K N 2.665 123.015 120.400 -0.083 0.000 2.504 415 K HA -0.103 4.216 4.320 -0.002 0.000 0.195 415 K C 1.844 178.369 176.600 -0.124 0.000 1.036 415 K CA 0.483 56.732 56.287 -0.064 0.000 0.984 415 K CB 0.273 32.739 32.500 -0.057 0.000 0.788 415 K HN 0.436 nan 8.250 nan 0.000 0.488 416 K N 0.573 120.798 120.400 -0.292 0.000 2.147 416 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 416 K C 1.490 177.910 176.600 -0.300 0.000 1.049 416 K CA 1.332 57.410 56.287 -0.348 0.000 0.936 416 K CB -0.347 31.881 32.500 -0.453 0.000 0.722 416 K HN 0.026 nan 8.250 nan 0.000 0.446 417 F N 2.046 122.009 119.950 0.022 0.000 2.084 417 F HA -0.155 4.371 4.527 -0.002 0.000 0.296 417 F C 3.099 178.994 175.800 0.158 0.000 1.111 417 F CA 1.503 59.605 58.000 0.170 0.000 1.224 417 F CB -0.560 38.517 39.000 0.128 0.000 0.991 417 F HN 0.123 nan 8.300 nan 0.000 0.471 418 Q N 0.794 120.776 119.800 0.303 0.000 2.050 418 Q HA -0.233 4.106 4.340 -0.002 0.000 0.202 418 Q C 1.964 178.016 176.000 0.085 0.000 0.980 418 Q CA 1.934 57.867 55.803 0.216 0.000 0.840 418 Q CB -0.177 28.677 28.738 0.195 0.000 0.898 418 Q HN 0.493 nan 8.270 nan 0.000 0.424 419 E N -0.037 120.169 120.200 0.010 0.000 2.110 419 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 419 E C 1.914 178.449 176.600 -0.107 0.000 0.988 419 E CA 0.899 57.274 56.400 -0.042 0.000 0.804 419 E CB -0.135 29.525 29.700 -0.067 0.000 0.745 419 E HN 0.506 nan 8.360 nan 0.000 0.458 420 A N 1.147 123.830 122.820 -0.228 0.000 1.873 420 A HA -0.154 4.165 4.320 -0.002 0.000 0.215 420 A C 2.550 179.918 177.584 -0.361 0.000 1.186 420 A CA 1.723 53.472 52.037 -0.480 0.000 0.616 420 A CB -0.837 17.506 19.000 -1.095 0.000 0.823 420 A HN 0.239 nan 8.150 nan 0.000 0.442 421 V N -2.189 117.575 119.914 -0.250 0.000 2.548 421 V HA -0.130 3.989 4.120 -0.002 0.000 0.249 421 V C 1.745 177.868 176.094 0.048 0.000 1.055 421 V CA 2.082 64.357 62.300 -0.042 0.000 1.065 421 V CB -0.955 30.870 31.823 0.004 0.000 0.681 421 V HN 0.582 nan 8.190 nan 0.000 0.462 422 E N 0.857 121.084 120.200 0.044 0.000 2.274 422 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 422 E C 2.020 178.656 176.600 0.059 0.000 0.996 422 E CA 1.067 57.508 56.400 0.069 0.000 0.840 422 E CB -0.077 29.666 29.700 0.071 0.000 0.772 422 E HN 0.623 nan 8.360 nan 0.000 0.491 423 K N 1.531 121.948 120.400 0.030 0.000 2.057 423 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 423 K C 2.089 178.735 176.600 0.077 0.000 1.050 423 K CA 1.381 57.689 56.287 0.035 0.000 0.935 423 K CB -0.427 32.068 32.500 -0.008 0.000 0.715 423 K HN 0.134 nan 8.250 nan 0.000 0.439 424 V N -1.558 118.409 119.914 0.087 0.000 2.358 424 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 424 V C 1.772 177.960 176.094 0.157 0.000 1.047 424 V CA 2.268 64.639 62.300 0.117 0.000 1.035 424 V CB -1.249 30.647 31.823 0.121 0.000 0.658 424 V HN 0.298 nan 8.190 nan 0.000 0.452 425 T N 0.310 114.953 114.554 0.147 0.000 2.720 425 T HA -0.234 4.115 4.350 -0.002 0.000 0.268 425 T C 1.931 176.733 174.700 0.171 0.000 1.037 425 T CA 2.307 64.507 62.100 0.166 0.000 1.144 425 T CB -0.367 68.585 68.868 0.140 0.000 0.864 425 T HN 0.586 nan 8.240 nan 0.000 0.444 426 Q N 0.480 120.363 119.800 0.139 0.000 2.119 426 Q HA -0.113 4.226 4.340 -0.002 0.000 0.201 426 Q C 2.007 178.110 176.000 0.172 0.000 0.972 426 Q CA 1.532 57.415 55.803 0.132 0.000 0.847 426 Q CB -0.538 28.253 28.738 0.089 0.000 0.903 426 Q HN 0.714 nan 8.270 nan 0.000 0.433 427 H N -0.459 118.647 119.070 0.060 0.000 2.357 427 H HA -0.079 4.476 4.556 -0.002 0.000 0.301 427 H C 1.584 176.909 175.328 -0.005 0.000 1.082 427 H CA 1.553 57.611 56.048 0.016 0.000 1.342 427 H CB 0.269 30.017 29.762 -0.023 0.000 1.389 427 H HN 0.250 nan 8.280 nan 0.000 0.511 428 I N 0.980 121.580 120.570 0.051 0.000 2.286 428 I HA -0.274 3.895 4.170 -0.002 0.000 0.248 428 I C 2.639 178.790 176.117 0.056 0.000 1.115 428 I CA 1.221 62.516 61.300 -0.009 0.000 1.392 428 I CB -1.513 36.577 38.000 0.150 0.000 1.065 428 I HN 0.484 nan 8.210 nan 0.000 0.418 429 H N 1.326 120.427 119.070 0.052 0.000 2.352 429 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 429 H C 1.825 177.167 175.328 0.024 0.000 1.097 429 H CA 1.862 57.952 56.048 0.070 0.000 1.311 429 H CB 0.096 29.901 29.762 0.072 0.000 1.377 429 H HN 0.319 nan 8.280 nan 0.000 0.504 430 G N 0.831 109.603 108.800 -0.047 0.000 3.284 430 G HA2 0.174 4.133 3.960 -0.002 0.000 0.236 430 G HA3 0.174 4.133 3.960 -0.002 0.000 0.236 430 G C 0.072 174.875 174.900 -0.160 0.000 1.158 430 G CA -0.377 44.655 45.100 -0.113 0.000 0.774 430 G HN 0.190 nan 8.290 nan 0.000 0.545 431 L N 2.597 123.696 121.223 -0.206 0.000 2.331 431 L HA 0.482 4.821 4.340 -0.002 0.000 0.278 431 L C 0.839 177.697 176.870 -0.020 0.000 1.106 431 L CA -0.524 54.171 54.840 -0.241 0.000 0.824 431 L CB 1.290 43.036 42.059 -0.523 0.000 1.142 431 L HN 0.120 nan 8.230 nan 0.000 0.443 432 S N 2.326 118.033 115.700 0.012 0.000 2.652 432 S HA 0.768 5.237 4.470 -0.002 0.000 0.270 432 S C 0.750 175.495 174.600 0.241 0.000 1.243 432 S CA -0.023 58.234 58.200 0.095 0.000 0.999 432 S CB 1.447 64.678 63.200 0.052 0.000 0.973 432 S HN 1.455 nan 8.310 nan 0.000 0.544 433 G N 0.198 109.116 108.800 0.196 0.000 2.192 433 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.193 433 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.193 433 G C -0.210 174.766 174.900 0.127 0.000 0.999 433 G CA -0.280 44.945 45.100 0.207 0.000 0.659 433 G HN 0.761 nan 8.290 nan 0.000 0.503 434 K N -0.007 120.457 120.400 0.106 0.000 2.098 434 K HA 0.556 4.875 4.320 -0.002 0.000 0.257 434 K C -0.057 176.519 176.600 -0.040 0.000 0.999 434 K CA -0.567 55.740 56.287 0.034 0.000 0.924 434 K CB 1.129 33.648 32.500 0.032 0.000 1.028 434 K HN 0.042 nan 8.250 nan 0.000 0.466 435 K N 2.383 122.630 120.400 -0.256 0.000 2.478 435 K HA 0.050 4.369 4.320 -0.002 0.000 0.236 435 K C -1.072 175.279 176.600 -0.415 0.000 1.021 435 K CA -0.082 55.888 56.287 -0.529 0.000 1.010 435 K CB 0.072 31.765 32.500 -1.346 0.000 1.331 435 K HN 0.506 nan 8.250 nan 0.000 0.470 436 D N 3.908 124.197 120.400 -0.185 0.000 2.686 436 D HA -0.222 4.417 4.640 -0.002 0.000 0.235 436 D C 0.638 176.915 176.300 -0.039 0.000 1.160 436 D CA 1.862 55.822 54.000 -0.066 0.000 0.645 436 D CB -0.930 39.892 40.800 0.037 0.000 1.039 436 D HN 1.035 nan 8.370 nan 0.000 0.423 437 G N -1.256 107.536 108.800 -0.013 0.000 2.258 437 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.233 437 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.233 437 G C 0.439 175.443 174.900 0.174 0.000 1.006 437 G CA 0.184 45.338 45.100 0.090 0.000 0.620 437 G HN 0.444 nan 8.290 nan 0.000 0.511 438 L N 1.881 123.119 121.223 0.025 0.000 2.367 438 L HA 0.556 4.895 4.340 -0.002 0.000 0.275 438 L C 1.086 178.019 176.870 0.105 0.000 1.129 438 L CA -0.676 54.224 54.840 0.100 0.000 0.839 438 L CB 1.303 43.194 42.059 -0.281 0.000 1.133 438 L HN 0.295 nan 8.230 nan 0.000 0.453 439 V N 1.534 121.515 119.914 0.112 0.000 2.630 439 V HA 0.628 4.747 4.120 -0.002 0.000 0.305 439 V C -2.457 173.443 176.094 -0.324 0.000 1.046 439 V CA -2.396 59.718 62.300 -0.311 0.000 0.934 439 V CB 1.304 32.687 31.823 -0.734 0.000 1.003 439 V HN 0.510 nan 8.190 nan 0.000 0.451 440 P HA 0.371 nan 4.420 nan 0.000 0.273 440 P C 0.637 177.658 177.300 -0.465 0.000 1.250 440 P CA -0.282 62.434 63.100 -0.641 0.000 0.793 440 P CB 0.441 31.779 31.700 -0.605 0.000 1.011 441 M N -1.026 118.342 119.600 -0.386 0.000 2.506 441 M HA 0.121 4.600 4.480 -0.002 0.000 0.260 441 M C -0.167 175.641 176.300 -0.821 0.000 1.104 441 M CA 1.324 56.277 55.300 -0.578 0.000 1.112 441 M CB -0.078 32.113 32.600 -0.683 0.000 1.401 441 M HN 0.235 nan 8.290 nan 0.000 0.473 442 F N -0.654 119.210 119.950 -0.142 0.000 2.620 442 F HA 0.675 5.201 4.527 -0.001 0.000 0.320 442 F C -0.618 175.264 175.800 0.138 0.000 1.069 442 F CA -1.284 56.682 58.000 -0.057 0.000 0.953 442 F CB 1.751 40.639 39.000 -0.186 0.000 1.322 442 F HN -0.277 nan 8.300 nan 0.000 0.479 443 I N 1.579 122.341 120.570 0.321 0.000 2.644 443 I HA 0.363 4.532 4.170 -0.002 0.000 0.291 443 I C -1.595 174.617 176.117 0.157 0.000 1.180 443 I CA -0.563 60.872 61.300 0.225 0.000 1.040 443 I CB 1.752 39.823 38.000 0.120 0.000 1.255 443 I HN 0.651 nan 8.210 nan 0.000 0.422 444 N N 3.560 122.335 118.700 0.124 0.000 2.458 444 N HA 0.181 4.920 4.740 -0.002 0.000 0.270 444 N C 1.078 176.631 175.510 0.071 0.000 1.102 444 N CA 0.399 53.509 53.050 0.099 0.000 0.967 444 N CB 1.349 39.889 38.487 0.087 0.000 1.078 444 N HN 0.677 nan 8.380 nan 0.000 0.471 445 T N 0.598 115.204 114.554 0.086 0.000 2.951 445 T HA -0.103 4.246 4.350 -0.002 0.000 0.268 445 T C 1.171 175.890 174.700 0.031 0.000 1.073 445 T CA 1.220 63.319 62.100 -0.002 0.000 1.134 445 T CB -0.373 68.427 68.868 -0.115 0.000 0.884 445 T HN 0.524 nan 8.240 nan 0.000 0.479 446 H N 2.003 121.042 119.070 -0.052 0.000 2.317 446 H HA 0.159 4.714 4.556 -0.002 0.000 0.304 446 H C 2.834 178.144 175.328 -0.030 0.000 1.067 446 H CA 1.734 57.763 56.048 -0.031 0.000 1.352 446 H CB -0.389 29.382 29.762 0.015 0.000 1.398 446 H HN 0.594 nan 8.280 nan 0.000 0.510 447 S N -1.151 114.626 115.700 0.128 0.000 2.478 447 S HA 0.112 4.581 4.470 -0.002 0.000 0.222 447 S C 1.921 176.550 174.600 0.047 0.000 1.008 447 S CA 0.531 58.774 58.200 0.073 0.000 0.928 447 S CB -0.064 63.179 63.200 0.072 0.000 0.781 447 S HN 0.656 nan 8.310 nan 0.000 0.518 448 G N 1.040 109.857 108.800 0.029 0.000 2.153 448 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.252 448 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.252 448 G C -0.116 174.850 174.900 0.109 0.000 0.994 448 G CA 0.593 45.707 45.100 0.023 0.000 0.698 448 G HN 0.559 nan 8.290 nan 0.000 0.521 449 L N -0.521 120.730 121.223 0.046 0.000 2.344 449 L HA 0.646 4.985 4.340 -0.002 0.000 0.272 449 L C 0.944 177.841 176.870 0.044 0.000 1.035 449 L CA -1.308 53.533 54.840 0.001 0.000 0.807 449 L CB 1.055 43.143 42.059 0.049 0.000 1.237 449 L HN 0.048 nan 8.230 nan 0.000 0.442 450 F N 0.636 120.621 119.950 0.058 0.000 2.553 450 F HA 0.136 4.662 4.527 -0.002 0.000 0.356 450 F C 1.086 176.935 175.800 0.082 0.000 1.142 450 F CA 0.017 58.048 58.000 0.052 0.000 1.322 450 F CB 1.122 40.131 39.000 0.015 0.000 1.126 450 F HN 0.534 nan 8.300 nan 0.000 0.599 451 T N -1.686 113.087 114.554 0.366 0.000 2.858 451 T HA 0.312 4.661 4.350 -0.002 0.000 0.285 451 T C -0.380 174.531 174.700 0.351 0.000 1.052 451 T CA -0.815 61.464 62.100 0.298 0.000 1.009 451 T CB 1.265 70.330 68.868 0.328 0.000 1.241 451 T HN 0.737 nan 8.240 nan 0.000 0.542 452 H N 0.015 119.128 119.070 0.070 0.000 2.692 452 H HA -0.116 4.439 4.556 -0.002 0.000 0.316 452 H C -0.218 175.065 175.328 -0.075 0.000 1.176 452 H CA 0.215 56.286 56.048 0.039 0.000 1.142 452 H CB -1.638 28.213 29.762 0.149 0.000 1.475 452 H HN 0.475 nan 8.280 nan 0.000 0.423 453 L N -0.206 121.034 121.223 0.028 0.000 2.482 453 L HA 0.121 4.460 4.340 -0.002 0.000 0.273 453 L C 1.759 178.536 176.870 -0.154 0.000 1.228 453 L CA 1.164 55.964 54.840 -0.067 0.000 0.827 453 L CB 0.398 42.481 42.059 0.041 0.000 1.099 453 L HN 0.577 nan 8.230 nan 0.000 0.494 454 G N 1.645 110.276 108.800 -0.281 0.000 2.184 454 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.264 454 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.264 454 G C -0.097 174.418 174.900 -0.642 0.000 0.975 454 G CA 0.070 45.034 45.100 -0.227 0.000 0.642 454 G HN 0.384 nan 8.290 nan 0.000 0.536 455 V N 0.895 120.202 119.914 -1.011 0.000 2.409 455 V HA 0.778 4.897 4.120 -0.002 0.000 0.291 455 V C -0.474 175.042 176.094 -0.964 0.000 1.020 455 V CA -0.719 61.136 62.300 -0.742 0.000 0.848 455 V CB 1.150 32.720 31.823 -0.423 0.000 0.990 455 V HN 0.257 nan 8.190 nan 0.000 0.430 456 F N 2.186 122.067 119.950 -0.115 0.000 2.551 456 F HA 0.833 5.359 4.527 -0.001 0.000 0.316 456 F C 0.211 175.981 175.800 -0.050 0.000 1.089 456 F CA -0.620 57.328 58.000 -0.086 0.000 0.915 456 F CB 2.450 41.397 39.000 -0.089 0.000 1.186 456 F HN 0.425 nan 8.300 nan 0.000 0.456 457 T N 1.445 116.081 114.554 0.137 0.000 2.840 457 T HA 0.479 4.828 4.350 -0.002 0.000 0.317 457 T C -1.057 173.714 174.700 0.118 0.000 1.401 457 T CA -0.330 61.821 62.100 0.085 0.000 1.028 457 T CB 1.269 70.154 68.868 0.028 0.000 1.317 457 T HN 0.510 nan 8.240 nan 0.000 0.495 458 L N 2.836 124.119 121.223 0.099 0.000 2.857 458 L HA 0.521 4.860 4.340 -0.002 0.000 0.249 458 L C 1.334 178.333 176.870 0.214 0.000 1.172 458 L CA 0.446 55.385 54.840 0.165 0.000 0.980 458 L CB -0.034 42.057 42.059 0.054 0.000 1.299 458 L HN 0.814 nan 8.230 nan 0.000 0.535 459 G N -1.036 107.838 108.800 0.124 0.000 2.829 459 G HA2 0.494 4.453 3.960 -0.002 0.000 0.173 459 G HA3 0.494 4.453 3.960 -0.002 0.000 0.173 459 G C -0.155 174.776 174.900 0.052 0.000 1.476 459 G CA -0.033 45.128 45.100 0.101 0.000 1.072 459 G HN 0.268 nan 8.290 nan 0.000 0.577 460 A N -0.918 121.918 122.820 0.027 0.000 2.565 460 A HA 0.405 4.724 4.320 -0.002 0.000 0.237 460 A C 1.315 178.850 177.584 -0.080 0.000 1.053 460 A CA 1.112 53.144 52.037 -0.008 0.000 0.755 460 A CB -0.144 18.864 19.000 0.013 0.000 0.980 460 A HN 0.903 nan 8.150 nan 0.000 0.506 461 R N -0.203 120.210 120.500 -0.145 0.000 3.653 461 R HA -0.262 4.077 4.340 -0.002 0.000 0.485 461 R C 0.825 176.962 176.300 -0.271 0.000 0.840 461 R CA 1.580 57.512 56.100 -0.279 0.000 1.409 461 R CB -2.155 27.906 30.300 -0.400 0.000 2.089 461 R HN 1.612 nan 8.270 nan 0.000 0.482 462 A N 0.446 123.186 122.820 -0.133 0.000 2.010 462 A HA 0.059 4.378 4.320 -0.002 0.000 0.193 462 A C 1.487 179.138 177.584 0.111 0.000 1.659 462 A CA 0.762 52.782 52.037 -0.029 0.000 1.175 462 A CB 0.160 19.201 19.000 0.068 0.000 1.301 462 A HN 0.263 nan 8.150 nan 0.000 0.448 463 D N 2.399 122.844 120.400 0.074 0.000 2.355 463 D HA -0.306 4.333 4.640 -0.002 0.000 0.192 463 D C 1.785 177.926 176.300 -0.266 0.000 1.014 463 D CA 2.749 56.736 54.000 -0.023 0.000 0.862 463 D CB -1.336 39.354 40.800 -0.183 0.000 0.986 463 D HN 0.538 nan 8.370 nan 0.000 0.456 464 S N -1.258 114.245 115.700 -0.328 0.000 2.500 464 S HA -0.185 4.284 4.470 -0.002 0.000 0.239 464 S C 1.980 176.483 174.600 -0.162 0.000 0.989 464 S CA 0.732 58.738 58.200 -0.324 0.000 0.951 464 S CB -1.053 61.953 63.200 -0.323 0.000 0.759 464 S HN 0.503 nan 8.310 nan 0.000 0.523 465 Y N 2.068 122.255 120.300 -0.189 0.000 2.145 465 Y HA -0.191 4.359 4.550 -0.001 0.000 0.286 465 Y C 1.840 177.675 175.900 -0.108 0.000 1.145 465 Y CA 1.348 59.329 58.100 -0.199 0.000 1.148 465 Y CB -0.795 37.448 38.460 -0.360 0.000 0.981 465 Y HN 0.238 nan 8.280 nan 0.000 0.507 466 Y N 0.677 120.947 120.300 -0.050 0.000 2.242 466 Y HA -0.165 4.384 4.550 -0.002 0.000 0.291 466 Y C 2.728 178.728 175.900 0.166 0.000 1.137 466 Y CA 1.664 59.771 58.100 0.012 0.000 1.181 466 Y CB -0.693 37.946 38.460 0.298 0.000 0.989 466 Y HN 0.269 nan 8.280 nan 0.000 0.527 467 E N -0.330 120.070 120.200 0.332 0.000 2.058 467 E HA -0.253 4.097 4.350 -0.002 0.000 0.194 467 E C 1.512 178.290 176.600 0.297 0.000 0.997 467 E CA 1.486 58.081 56.400 0.326 0.000 0.801 467 E CB -0.308 29.491 29.700 0.165 0.000 0.746 467 E HN 0.483 nan 8.360 nan 0.000 0.450 468 Y N 0.554 120.844 120.300 -0.018 0.000 2.509 468 Y HA -0.017 4.532 4.550 -0.001 0.000 0.293 468 Y C 2.030 177.888 175.900 -0.070 0.000 1.133 468 Y CA 0.408 58.493 58.100 -0.025 0.000 1.283 468 Y CB -0.129 38.338 38.460 0.011 0.000 1.001 468 Y HN 0.102 nan 8.280 nan 0.000 0.555 469 L N -1.310 119.914 121.223 0.001 0.000 1.994 469 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 469 L C 2.347 179.187 176.870 -0.051 0.000 1.071 469 L CA 1.100 55.914 54.840 -0.043 0.000 0.745 469 L CB -0.689 41.337 42.059 -0.055 0.000 0.892 469 L HN 0.211 nan 8.230 nan 0.000 0.431 470 L N -0.103 121.004 121.223 -0.194 0.000 2.027 470 L HA -0.181 4.158 4.340 -0.002 0.000 0.206 470 L C 2.503 179.322 176.870 -0.085 0.000 1.074 470 L CA 1.790 56.424 54.840 -0.344 0.000 0.745 470 L CB -0.445 41.126 42.059 -0.813 0.000 0.898 470 L HN 0.057 nan 8.230 nan 0.000 0.433 471 K N -0.868 119.471 120.400 -0.101 0.000 2.147 471 K HA -0.186 4.133 4.320 -0.002 0.000 0.205 471 K C 2.110 178.576 176.600 -0.223 0.000 1.049 471 K CA 1.702 57.900 56.287 -0.149 0.000 0.936 471 K CB -0.171 32.219 32.500 -0.182 0.000 0.722 471 K HN 0.534 nan 8.250 nan 0.000 0.446 472 Q N -0.505 119.184 119.800 -0.185 0.000 2.079 472 Q HA -0.193 4.146 4.340 -0.002 0.000 0.200 472 Q C 1.866 177.771 176.000 -0.158 0.000 0.974 472 Q CA 1.394 57.074 55.803 -0.204 0.000 0.840 472 Q CB -0.196 28.486 28.738 -0.093 0.000 0.898 472 Q HN 0.418 nan 8.270 nan 0.000 0.430 473 W N 1.554 122.716 121.300 -0.231 0.000 2.335 473 W HA -0.191 4.467 4.660 -0.002 0.000 0.311 473 W C 1.589 177.954 176.519 -0.256 0.000 1.213 473 W CA 1.396 58.620 57.345 -0.202 0.000 1.274 473 W CB -0.281 29.079 29.460 -0.167 0.000 1.148 473 W HN 0.018 nan 8.180 nan 0.000 0.498 474 I N 0.204 120.571 120.570 -0.339 0.000 2.202 474 I HA -0.352 3.817 4.170 -0.002 0.000 0.242 474 I C 2.710 178.492 176.117 -0.558 0.000 1.091 474 I CA 1.945 62.874 61.300 -0.617 0.000 1.368 474 I CB -0.930 36.772 38.000 -0.496 0.000 1.058 474 I HN 0.119 nan 8.210 nan 0.000 0.410 475 Q N 1.178 120.671 119.800 -0.512 0.000 2.061 475 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 475 Q C 2.024 177.500 176.000 -0.874 0.000 0.984 475 Q CA 1.979 57.363 55.803 -0.699 0.000 0.846 475 Q CB -0.351 27.916 28.738 -0.784 0.000 0.902 475 Q HN 0.559 nan 8.270 nan 0.000 0.421 476 G N -0.924 107.457 108.800 -0.699 0.000 2.882 476 G HA2 0.148 4.107 3.960 -0.002 0.000 0.206 476 G HA3 0.148 4.107 3.960 -0.002 0.000 0.206 476 G C 0.771 175.551 174.900 -0.200 0.000 1.155 476 G CA 0.368 45.225 45.100 -0.405 0.000 0.800 476 G HN 0.651 nan 8.290 nan 0.000 0.524 477 G N 0.444 109.043 108.800 -0.336 0.000 2.149 477 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.235 477 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.235 477 G C 0.465 175.109 174.900 -0.427 0.000 1.018 477 G CA 0.143 45.071 45.100 -0.287 0.000 0.728 477 G HN 0.761 nan 8.290 nan 0.000 0.508 478 K N -1.830 118.089 120.400 -0.801 0.000 3.148 478 K HA -0.243 4.076 4.320 -0.002 0.000 0.267 478 K C 1.253 177.643 176.600 -0.351 0.000 0.996 478 K CA 1.420 56.975 56.287 -1.220 0.000 0.737 478 K CB -0.698 31.116 32.500 -1.143 0.000 1.308 478 K HN 0.546 nan 8.250 nan 0.000 0.470 479 Q N -0.205 119.496 119.800 -0.165 0.000 2.353 479 Q HA 0.036 4.375 4.340 -0.002 0.000 0.240 479 Q C -0.183 175.899 176.000 0.138 0.000 0.868 479 Q CA 0.488 56.309 55.803 0.030 0.000 0.944 479 Q CB 0.583 29.326 28.738 0.008 0.000 1.104 479 Q HN 0.457 nan 8.270 nan 0.000 0.531 480 E N 1.814 122.130 120.200 0.194 0.000 1.856 480 E HA 0.101 4.450 4.350 -0.002 0.000 0.263 480 E C 0.370 177.139 176.600 0.281 0.000 1.137 480 E CA -0.096 56.431 56.400 0.212 0.000 1.007 480 E CB 0.475 30.272 29.700 0.162 0.000 1.117 480 E HN 0.060 nan 8.360 nan 0.000 0.438 481 T N 1.619 116.285 114.554 0.187 0.000 2.737 481 T HA -0.260 4.089 4.350 -0.002 0.000 0.269 481 T C 1.659 176.360 174.700 0.002 0.000 1.040 481 T CA 1.295 63.449 62.100 0.091 0.000 1.142 481 T CB -0.012 68.899 68.868 0.071 0.000 0.861 481 T HN 0.436 nan 8.240 nan 0.000 0.456 482 Q N 0.258 120.056 119.800 -0.002 0.000 2.135 482 Q HA -0.038 4.301 4.340 -0.002 0.000 0.204 482 Q C 2.389 178.395 176.000 0.009 0.000 0.981 482 Q CA 1.108 56.885 55.803 -0.043 0.000 0.856 482 Q CB -0.416 28.183 28.738 -0.231 0.000 0.902 482 Q HN 0.510 nan 8.270 nan 0.000 0.425 483 L N 0.273 121.504 121.223 0.014 0.000 2.027 483 L HA -0.197 4.143 4.340 -0.002 0.000 0.206 483 L C 2.405 179.232 176.870 -0.071 0.000 1.074 483 L CA 0.801 55.657 54.840 0.026 0.000 0.745 483 L CB -0.432 41.679 42.059 0.086 0.000 0.898 483 L HN 0.305 nan 8.230 nan 0.000 0.433 484 L N -0.075 120.964 121.223 -0.307 0.000 1.989 484 L HA -0.257 4.082 4.340 -0.002 0.000 0.211 484 L C 2.579 179.329 176.870 -0.200 0.000 1.071 484 L CA 1.743 56.232 54.840 -0.584 0.000 0.749 484 L CB -0.232 41.193 42.059 -1.057 0.000 0.890 484 L HN 0.364 nan 8.230 nan 0.000 0.431 485 E N -0.244 119.890 120.200 -0.109 0.000 2.085 485 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 485 E C 1.718 178.348 176.600 0.050 0.000 0.994 485 E CA 1.633 58.024 56.400 -0.014 0.000 0.801 485 E CB -0.070 29.648 29.700 0.030 0.000 0.743 485 E HN 0.533 nan 8.360 nan 0.000 0.453 486 D N -0.256 120.207 120.400 0.104 0.000 2.144 486 D HA -0.157 4.482 4.640 -0.002 0.000 0.200 486 D C 1.632 178.020 176.300 0.146 0.000 0.978 486 D CA 0.793 54.883 54.000 0.149 0.000 0.833 486 D CB -0.282 40.646 40.800 0.213 0.000 0.961 486 D HN 0.202 nan 8.370 nan 0.000 0.470 487 Y N 1.379 121.679 120.300 0.001 0.000 2.133 487 Y HA -0.196 4.353 4.550 -0.002 0.000 0.287 487 Y C 2.171 178.106 175.900 0.058 0.000 1.134 487 Y CA 1.107 59.222 58.100 0.024 0.000 1.133 487 Y CB -0.475 37.960 38.460 -0.042 0.000 0.987 487 Y HN -0.201 nan 8.280 nan 0.000 0.502 488 V N 1.012 120.913 119.914 -0.022 0.000 2.332 488 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 488 V C 2.425 178.477 176.094 -0.071 0.000 1.055 488 V CA 2.362 64.622 62.300 -0.066 0.000 1.038 488 V CB -0.745 31.064 31.823 -0.024 0.000 0.651 488 V HN 0.527 nan 8.190 nan 0.000 0.450 489 E N 0.174 120.361 120.200 -0.022 0.000 2.077 489 E HA -0.229 4.121 4.350 -0.002 0.000 0.193 489 E C 2.259 178.851 176.600 -0.014 0.000 0.989 489 E CA 1.364 57.761 56.400 -0.006 0.000 0.800 489 E CB -0.199 29.518 29.700 0.028 0.000 0.746 489 E HN 0.560 nan 8.360 nan 0.000 0.452 490 A N 1.458 124.288 122.820 0.016 0.000 1.883 490 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 490 A C 2.108 179.623 177.584 -0.114 0.000 1.186 490 A CA 1.379 53.460 52.037 0.073 0.000 0.624 490 A CB -0.522 18.680 19.000 0.336 0.000 0.822 490 A HN 0.325 nan 8.150 nan 0.000 0.444 491 I N 0.191 120.598 120.570 -0.272 0.000 2.286 491 I HA -0.165 4.004 4.170 -0.002 0.000 0.248 491 I C 2.263 178.228 176.117 -0.254 0.000 1.115 491 I CA 1.240 62.314 61.300 -0.376 0.000 1.392 491 I CB -1.461 36.178 38.000 -0.603 0.000 1.065 491 I HN 0.329 nan 8.210 nan 0.000 0.418 492 E N 0.807 120.912 120.200 -0.159 0.000 2.106 492 E HA -0.108 4.241 4.350 -0.002 0.000 0.192 492 E C 2.324 178.870 176.600 -0.091 0.000 0.984 492 E CA 1.203 57.537 56.400 -0.109 0.000 0.806 492 E CB -0.466 29.197 29.700 -0.062 0.000 0.750 492 E HN 0.513 nan 8.360 nan 0.000 0.458 493 G N 0.835 109.600 108.800 -0.058 0.000 2.408 493 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 493 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 493 G C 1.834 176.731 174.900 -0.006 0.000 1.150 493 G CA 0.794 45.906 45.100 0.020 0.000 0.776 493 G HN 0.182 nan 8.290 nan 0.000 0.542 494 V N 0.617 120.456 119.914 -0.125 0.000 2.295 494 V HA -0.169 3.950 4.120 -0.002 0.000 0.246 494 V C 2.918 178.909 176.094 -0.171 0.000 1.049 494 V CA 1.979 64.177 62.300 -0.170 0.000 1.024 494 V CB -0.480 31.183 31.823 -0.266 0.000 0.648 494 V HN 0.306 nan 8.190 nan 0.000 0.447 495 R N 0.392 120.778 120.500 -0.189 0.000 2.091 495 R HA -0.164 4.175 4.340 -0.002 0.000 0.238 495 R C 2.485 178.659 176.300 -0.209 0.000 1.136 495 R CA 2.064 58.047 56.100 -0.196 0.000 0.959 495 R CB -0.756 29.441 30.300 -0.172 0.000 0.856 495 R HN 0.755 nan 8.270 nan 0.000 0.437 496 T N -2.687 111.734 114.554 -0.221 0.000 2.942 496 T HA -0.073 4.276 4.350 -0.002 0.000 0.265 496 T C 1.274 175.652 174.700 -0.536 0.000 1.062 496 T CA 1.237 63.111 62.100 -0.375 0.000 1.139 496 T CB -0.105 68.490 68.868 -0.455 0.000 0.883 496 T HN 0.382 nan 8.240 nan 0.000 0.468 497 H N -0.344 118.632 119.070 -0.156 0.000 2.927 497 H HA 0.501 5.056 4.556 -0.002 0.000 0.255 497 H C 1.634 176.910 175.328 -0.086 0.000 0.974 497 H CA 0.139 56.111 56.048 -0.128 0.000 1.199 497 H CB 0.461 30.141 29.762 -0.136 0.000 1.447 497 H HN 0.202 nan 8.280 nan 0.000 0.467 498 L N 0.153 121.383 121.223 0.011 0.000 2.701 498 L HA 0.260 4.599 4.340 -0.002 0.000 0.238 498 L C 0.022 176.818 176.870 -0.123 0.000 1.106 498 L CA -0.007 54.883 54.840 0.083 0.000 0.898 498 L CB 0.978 43.080 42.059 0.072 0.000 1.188 498 L HN 0.118 nan 8.230 nan 0.000 0.508 499 L N 2.116 123.166 121.223 -0.290 0.000 2.313 499 L HA 0.361 4.700 4.340 -0.002 0.000 0.282 499 L C -0.349 176.146 176.870 -0.625 0.000 1.092 499 L CA -0.085 54.483 54.840 -0.452 0.000 0.831 499 L CB 0.210 42.055 42.059 -0.357 0.000 1.159 499 L HN 0.178 nan 8.230 nan 0.000 0.442 500 R N 2.652 122.572 120.500 -0.968 0.000 2.846 500 R HA 0.542 4.881 4.340 -0.002 0.000 0.263 500 R C -1.455 174.208 176.300 -1.063 0.000 1.080 500 R CA -1.101 54.446 56.100 -0.921 0.000 0.961 500 R CB 1.621 31.319 30.300 -1.003 0.000 1.231 500 R HN 0.592 nan 8.270 nan 0.000 0.465 501 H N -0.952 117.892 119.070 -0.375 0.000 2.637 501 H HA 0.359 4.914 4.556 -0.002 0.000 0.363 501 H C -0.015 175.412 175.328 0.166 0.000 1.131 501 H CA -0.514 55.482 56.048 -0.088 0.000 1.183 501 H CB 1.749 31.469 29.762 -0.070 0.000 1.637 501 H HN 0.662 nan 8.280 nan 0.000 0.531 502 S N 1.954 117.891 115.700 0.395 0.000 2.655 502 S HA 0.409 4.878 4.470 -0.002 0.000 0.265 502 S C -0.131 174.594 174.600 0.209 0.000 1.240 502 S CA -0.815 57.592 58.200 0.346 0.000 0.986 502 S CB 1.126 64.553 63.200 0.378 0.000 0.985 502 S HN 0.593 nan 8.310 nan 0.000 0.562 503 E N 0.800 121.091 120.200 0.152 0.000 2.293 503 E HA 0.369 4.718 4.350 -0.002 0.000 0.270 503 E C -2.101 174.552 176.600 0.089 0.000 0.879 503 E CA -2.174 54.290 56.400 0.107 0.000 0.756 503 E CB 2.165 31.920 29.700 0.093 0.000 1.208 503 E HN 0.501 nan 8.360 nan 0.000 0.428 504 P HA 0.077 nan 4.420 nan 0.000 0.251 504 P C 0.643 177.986 177.300 0.071 0.000 1.223 504 P CA 0.318 63.458 63.100 0.067 0.000 0.796 504 P CB 0.575 32.305 31.700 0.051 0.000 1.068 505 S N 0.019 115.770 115.700 0.085 0.000 2.522 505 S HA 0.103 4.573 4.470 -0.002 0.000 0.227 505 S C 1.353 176.018 174.600 0.109 0.000 0.986 505 S CA 1.113 59.367 58.200 0.089 0.000 0.929 505 S CB -0.953 62.301 63.200 0.090 0.000 0.769 505 S HN 0.360 nan 8.310 nan 0.000 0.529 506 K N 0.569 121.049 120.400 0.134 0.000 3.167 506 K HA -0.168 4.151 4.320 -0.002 0.000 0.272 506 K C -0.064 176.670 176.600 0.222 0.000 1.137 506 K CA 0.963 57.349 56.287 0.165 0.000 0.800 506 K CB -2.771 29.781 32.500 0.087 0.000 1.253 506 K HN 0.507 nan 8.250 nan 0.000 0.497 507 L N 1.892 123.241 121.223 0.211 0.000 2.410 507 L HA 0.198 4.537 4.340 -0.002 0.000 0.273 507 L C 1.120 178.047 176.870 0.095 0.000 1.144 507 L CA -0.374 54.572 54.840 0.178 0.000 0.863 507 L CB 1.235 43.427 42.059 0.223 0.000 1.140 507 L HN 0.439 nan 8.230 nan 0.000 0.463 508 T N 4.615 119.156 114.554 -0.022 0.000 2.851 508 T HA 0.412 4.761 4.350 -0.002 0.000 0.298 508 T C -0.344 174.187 174.700 -0.280 0.000 0.977 508 T CA 0.017 61.915 62.100 -0.337 0.000 1.126 508 T CB 0.146 68.855 68.868 -0.266 0.000 0.916 508 T HN 0.407 nan 8.240 nan 0.000 0.529 509 F N 0.576 120.196 119.950 -0.550 0.000 2.685 509 F HA 0.787 5.313 4.527 -0.001 0.000 0.315 509 F C -1.654 173.930 175.800 -0.360 0.000 1.126 509 F CA -1.558 56.102 58.000 -0.567 0.000 0.950 509 F CB 0.946 39.242 39.000 -1.173 0.000 1.360 509 F HN 0.215 nan 8.300 nan 0.000 0.469 510 V N 2.147 122.034 119.914 -0.045 0.000 2.384 510 V HA 0.744 4.863 4.120 -0.002 0.000 0.287 510 V C 0.401 176.638 176.094 0.238 0.000 1.020 510 V CA 0.026 62.311 62.300 -0.025 0.000 0.850 510 V CB 0.649 32.426 31.823 -0.076 0.000 0.987 510 V HN 1.192 nan 8.190 nan 0.000 0.436 511 G N 3.990 112.988 108.800 0.330 0.000 2.702 511 G HA2 0.695 4.654 3.960 -0.002 0.000 0.254 511 G HA3 0.695 4.654 3.960 -0.002 0.000 0.254 511 G C -0.678 174.222 174.900 0.001 0.000 1.380 511 G CA -0.510 44.700 45.100 0.183 0.000 1.042 511 G HN 0.620 nan 8.290 nan 0.000 0.557 512 E N -1.272 118.771 120.200 -0.262 0.000 2.299 512 E HA 0.535 4.884 4.350 -0.002 0.000 0.265 512 E C -1.635 174.915 176.600 -0.083 0.000 0.911 512 E CA -0.764 55.577 56.400 -0.097 0.000 0.789 512 E CB 2.800 32.449 29.700 -0.084 0.000 1.246 512 E HN 0.209 nan 8.360 nan 0.000 0.427 513 L N 1.084 122.361 121.223 0.089 0.000 2.381 513 L HA 0.666 5.005 4.340 -0.002 0.000 0.274 513 L C -1.631 175.300 176.870 0.102 0.000 0.988 513 L CA -0.433 54.506 54.840 0.165 0.000 0.824 513 L CB 1.654 43.875 42.059 0.270 0.000 1.263 513 L HN 0.659 nan 8.230 nan 0.000 0.410 514 A N 3.041 125.890 122.820 0.048 0.000 2.410 514 A HA 0.589 4.908 4.320 -0.002 0.000 0.289 514 A C -0.387 177.194 177.584 -0.005 0.000 1.200 514 A CA -0.418 51.564 52.037 -0.092 0.000 0.751 514 A CB -0.366 18.611 19.000 -0.038 0.000 1.161 514 A HN 1.033 nan 8.150 nan 0.000 0.459 515 H N 1.210 120.341 119.070 0.102 0.000 2.692 515 H HA -0.221 4.334 4.556 -0.002 0.000 0.316 515 H C 1.518 176.910 175.328 0.108 0.000 1.176 515 H CA 1.621 57.726 56.048 0.094 0.000 1.142 515 H CB -1.096 28.700 29.762 0.056 0.000 1.475 515 H HN 2.222 nan 8.280 nan 0.000 0.423 516 G N -0.825 108.094 108.800 0.199 0.000 2.253 516 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.251 516 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.251 516 G C 0.432 175.444 174.900 0.185 0.000 0.998 516 G CA 0.147 45.354 45.100 0.178 0.000 0.621 516 G HN 0.408 nan 8.290 nan 0.000 0.524 517 R N 0.207 120.817 120.500 0.183 0.000 2.202 517 R HA 0.491 4.830 4.340 -0.002 0.000 0.334 517 R C -0.348 176.076 176.300 0.206 0.000 1.036 517 R CA -0.930 55.281 56.100 0.185 0.000 0.878 517 R CB 0.260 30.648 30.300 0.148 0.000 1.067 517 R HN 0.232 nan 8.270 nan 0.000 0.457 518 F N 1.555 121.572 119.950 0.112 0.000 2.429 518 F HA 0.164 4.690 4.527 -0.001 0.000 0.348 518 F C 0.315 176.194 175.800 0.131 0.000 1.109 518 F CA 0.103 58.170 58.000 0.113 0.000 1.232 518 F CB 1.114 40.174 39.000 0.100 0.000 1.157 518 F HN 0.278 nan 8.300 nan 0.000 0.564 519 S N 4.689 119.914 115.700 -0.792 0.000 2.596 519 S HA 0.656 5.125 4.470 -0.002 0.000 0.318 519 S C -0.223 173.928 174.600 -0.749 0.000 1.097 519 S CA -0.525 57.389 58.200 -0.478 0.000 1.080 519 S CB 0.805 63.879 63.200 -0.209 0.000 0.991 519 S HN 0.961 nan 8.310 nan 0.000 0.471 520 A N 5.119 127.796 122.820 -0.237 0.000 3.029 520 A HA 0.298 4.617 4.320 -0.002 0.000 0.251 520 A C 0.440 178.039 177.584 0.025 0.000 1.749 520 A CA -0.046 52.056 52.037 0.109 0.000 1.386 520 A CB -0.622 18.578 19.000 0.333 0.000 1.043 520 A HN 0.661 nan 8.150 nan 0.000 0.638 521 K N 0.831 121.164 120.400 -0.112 0.000 2.345 521 K HA 0.661 4.980 4.320 -0.002 0.000 0.255 521 K C -1.179 175.347 176.600 -0.124 0.000 0.934 521 K CA -0.593 55.513 56.287 -0.303 0.000 0.801 521 K CB 1.088 33.417 32.500 -0.285 0.000 1.137 521 K HN 0.448 nan 8.250 nan 0.000 0.424 522 M N 4.738 124.285 119.600 -0.089 0.000 2.124 522 M HA 0.242 4.721 4.480 -0.002 0.000 0.280 522 M C -1.375 174.943 176.300 0.031 0.000 0.954 522 M CA -0.638 54.692 55.300 0.050 0.000 0.958 522 M CB 1.331 34.056 32.600 0.207 0.000 1.611 522 M HN 0.649 nan 8.290 nan 0.000 0.449 523 D N 2.640 123.059 120.400 0.032 0.000 2.400 523 D HA -0.041 4.598 4.640 -0.002 0.000 0.238 523 D C 0.914 177.283 176.300 0.115 0.000 1.157 523 D CA 0.221 54.259 54.000 0.064 0.000 0.889 523 D CB 0.771 41.614 40.800 0.073 0.000 1.199 523 D HN 0.690 nan 8.370 nan 0.000 0.436 524 H N 1.764 120.870 119.070 0.060 0.000 2.456 524 H HA -0.069 4.486 4.556 -0.001 0.000 0.296 524 H C 1.931 177.328 175.328 0.114 0.000 1.079 524 H CA 0.804 56.903 56.048 0.085 0.000 1.322 524 H CB 0.233 30.045 29.762 0.083 0.000 1.388 524 H HN 0.342 nan 8.280 nan 0.000 0.538 525 L N 0.388 121.689 121.223 0.130 0.000 2.129 525 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 525 L C 2.637 179.631 176.870 0.208 0.000 1.087 525 L CA 0.899 55.819 54.840 0.134 0.000 0.757 525 L CB -0.358 41.780 42.059 0.131 0.000 0.896 525 L HN 0.138 nan 8.230 nan 0.000 0.434 526 V N -1.500 118.501 119.914 0.145 0.000 3.078 526 V HA -0.240 3.879 4.120 -0.002 0.000 0.265 526 V C 2.199 178.249 176.094 -0.073 0.000 1.122 526 V CA 1.113 63.485 62.300 0.120 0.000 1.141 526 V CB -0.718 31.132 31.823 0.044 0.000 0.735 526 V HN 0.567 nan 8.190 nan 0.000 0.498 527 c N 1.018 119.555 118.600 -0.105 0.000 2.485 527 c HA -0.039 4.530 4.570 -0.002 0.000 0.283 527 c C 2.462 176.482 174.090 -0.117 0.000 1.478 527 c CA 0.357 56.584 56.329 -0.169 0.000 1.741 527 c CB -2.052 40.279 42.510 -0.298 0.000 1.675 527 c HN 0.822 nan 8.230 nan 0.000 0.573 528 F N -0.151 119.760 119.950 -0.064 0.000 2.367 528 F HA 0.027 4.553 4.527 -0.002 0.000 0.298 528 F C 1.794 177.585 175.800 -0.014 0.000 1.094 528 F CA 0.733 58.722 58.000 -0.018 0.000 1.409 528 F CB -0.843 38.172 39.000 0.025 0.000 1.064 528 F HN 0.109 nan 8.300 nan 0.000 0.528 529 L N 2.453 122.883 121.223 -1.322 0.000 1.990 529 L HA -0.080 4.259 4.340 -0.002 0.000 0.213 529 L C -0.445 176.163 176.870 -0.437 0.000 1.072 529 L CA 2.220 56.410 54.840 -1.083 0.000 0.755 529 L CB -1.909 39.618 42.059 -0.887 0.000 0.889 529 L HN 0.027 nan 8.230 nan 0.000 0.432 530 P HA -0.142 nan 4.420 nan 0.000 0.216 530 P C 1.648 178.870 177.300 -0.131 0.000 1.150 530 P CA 2.052 65.055 63.100 -0.162 0.000 0.837 530 P CB -0.392 31.247 31.700 -0.101 0.000 0.786 531 G N -0.387 108.348 108.800 -0.108 0.000 2.421 531 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 531 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 531 G C 1.617 176.304 174.900 -0.355 0.000 1.171 531 G CA 1.497 46.545 45.100 -0.088 0.000 0.775 531 G HN 0.186 nan 8.290 nan 0.000 0.543 532 T N 1.328 115.750 114.554 -0.220 0.000 2.746 532 T HA -0.035 4.314 4.350 -0.002 0.000 0.267 532 T C 2.452 177.138 174.700 -0.023 0.000 1.039 532 T CA 0.922 62.948 62.100 -0.122 0.000 1.142 532 T CB -0.212 68.757 68.868 0.168 0.000 0.866 532 T HN 0.136 nan 8.240 nan 0.000 0.444 533 L N 0.674 121.893 121.223 -0.006 0.000 2.012 533 L HA -0.135 4.205 4.340 -0.002 0.000 0.210 533 L C 3.027 179.949 176.870 0.087 0.000 1.073 533 L CA 1.405 56.297 54.840 0.087 0.000 0.748 533 L CB -0.654 41.386 42.059 -0.032 0.000 0.891 533 L HN 0.240 nan 8.230 nan 0.000 0.431 534 A N -0.298 122.515 122.820 -0.010 0.000 1.902 534 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 534 A C 2.313 179.913 177.584 0.028 0.000 1.181 534 A CA 1.402 53.439 52.037 0.000 0.000 0.623 534 A CB -0.749 18.221 19.000 -0.049 0.000 0.818 534 A HN 0.391 nan 8.150 nan 0.000 0.443 535 L N -0.557 120.625 121.223 -0.068 0.000 2.012 535 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 535 L C 2.574 179.566 176.870 0.202 0.000 1.073 535 L CA 1.826 56.666 54.840 0.001 0.000 0.748 535 L CB -0.841 41.082 42.059 -0.227 0.000 0.891 535 L HN 0.475 nan 8.230 nan 0.000 0.431 536 G N -0.930 107.967 108.800 0.162 0.000 2.446 536 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 536 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 536 G C 1.553 176.587 174.900 0.224 0.000 1.168 536 G CA 0.940 46.178 45.100 0.229 0.000 0.771 536 G HN 0.310 nan 8.290 nan 0.000 0.551 537 V N -0.019 119.996 119.914 0.169 0.000 2.332 537 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 537 V C 2.314 178.464 176.094 0.093 0.000 1.055 537 V CA 1.941 64.304 62.300 0.105 0.000 1.038 537 V CB -0.759 31.118 31.823 0.090 0.000 0.651 537 V HN 0.496 nan 8.190 nan 0.000 0.450 538 Y N 0.486 120.769 120.300 -0.028 0.000 2.207 538 Y HA -0.237 4.312 4.550 -0.001 0.000 0.287 538 Y C 2.313 178.093 175.900 -0.201 0.000 1.156 538 Y CA 1.900 59.917 58.100 -0.139 0.000 1.182 538 Y CB -0.195 38.139 38.460 -0.210 0.000 0.979 538 Y HN 0.374 nan 8.280 nan 0.000 0.521 539 H N -0.645 118.504 119.070 0.132 0.000 2.567 539 H HA 0.264 4.819 4.556 -0.002 0.000 0.294 539 H C 1.583 176.990 175.328 0.131 0.000 1.050 539 H CA 0.612 56.717 56.048 0.095 0.000 1.168 539 H CB -0.125 29.764 29.762 0.212 0.000 1.422 539 H HN 0.546 nan 8.280 nan 0.000 0.562 540 G N 0.659 109.526 108.800 0.113 0.000 2.176 540 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.232 540 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.232 540 G C 0.100 175.027 174.900 0.046 0.000 0.986 540 G CA -0.215 44.937 45.100 0.086 0.000 0.643 540 G HN 0.207 nan 8.290 nan 0.000 0.522 541 L N 1.342 122.582 121.223 0.029 0.000 2.466 541 L HA 0.510 4.849 4.340 -0.002 0.000 0.257 541 L C -1.432 175.317 176.870 -0.203 0.000 1.189 541 L CA -1.560 53.202 54.840 -0.129 0.000 0.813 541 L CB 0.067 42.039 42.059 -0.144 0.000 1.118 541 L HN -0.102 nan 8.230 nan 0.000 0.471 542 P HA -0.121 nan 4.420 nan 0.000 0.263 542 P C -0.171 177.074 177.300 -0.092 0.000 1.168 542 P CA 0.401 63.369 63.100 -0.220 0.000 0.759 542 P CB 0.504 32.051 31.700 -0.255 0.000 0.782 543 A N 3.068 125.873 122.820 -0.026 0.000 2.125 543 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 543 A C 2.093 179.707 177.584 0.050 0.000 1.156 543 A CA 1.807 53.852 52.037 0.013 0.000 0.671 543 A CB -1.284 17.718 19.000 0.004 0.000 0.794 543 A HN 0.607 nan 8.150 nan 0.000 0.459 544 S N -0.777 114.965 115.700 0.071 0.000 2.423 544 S HA -0.201 4.268 4.470 -0.002 0.000 0.231 544 S C 1.722 176.408 174.600 0.143 0.000 1.014 544 S CA 1.392 59.648 58.200 0.093 0.000 0.965 544 S CB -0.712 62.542 63.200 0.090 0.000 0.785 544 S HN 0.650 nan 8.310 nan 0.000 0.495 545 H N 0.607 119.664 119.070 -0.022 0.000 2.423 545 H HA 0.181 4.736 4.556 -0.001 0.000 0.297 545 H C 1.967 177.285 175.328 -0.016 0.000 1.075 545 H CA 1.595 57.630 56.048 -0.023 0.000 1.342 545 H CB -0.435 29.334 29.762 0.012 0.000 1.395 545 H HN 0.415 nan 8.280 nan 0.000 0.530 546 M N 0.646 120.322 119.600 0.126 0.000 2.156 546 M HA -0.089 4.390 4.480 -0.002 0.000 0.264 546 M C 1.729 178.054 176.300 0.042 0.000 1.067 546 M CA 1.551 56.891 55.300 0.066 0.000 1.131 546 M CB -0.012 32.620 32.600 0.054 0.000 1.368 546 M HN 0.234 nan 8.290 nan 0.000 0.416 547 E N -0.418 119.806 120.200 0.040 0.000 2.077 547 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 547 E C 1.915 178.523 176.600 0.014 0.000 0.989 547 E CA 1.484 57.903 56.400 0.031 0.000 0.800 547 E CB -0.556 29.159 29.700 0.025 0.000 0.746 547 E HN 0.395 nan 8.360 nan 0.000 0.452 548 L N 1.155 122.369 121.223 -0.015 0.000 2.046 548 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 548 L C 2.240 179.075 176.870 -0.059 0.000 1.077 548 L CA 1.925 56.727 54.840 -0.064 0.000 0.747 548 L CB -0.694 41.284 42.059 -0.134 0.000 0.896 548 L HN 0.045 nan 8.230 nan 0.000 0.432 549 A N -1.056 121.739 122.820 -0.043 0.000 1.883 549 A HA -0.277 4.042 4.320 -0.002 0.000 0.217 549 A C 2.172 179.750 177.584 -0.010 0.000 1.186 549 A CA 1.942 53.951 52.037 -0.047 0.000 0.624 549 A CB -0.602 18.377 19.000 -0.036 0.000 0.822 549 A HN 0.656 nan 8.150 nan 0.000 0.444 550 Q N -0.610 119.209 119.800 0.032 0.000 2.084 550 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 550 Q C 2.022 178.104 176.000 0.136 0.000 0.978 550 Q CA 1.643 57.509 55.803 0.105 0.000 0.844 550 Q CB -0.210 28.602 28.738 0.124 0.000 0.898 550 Q HN 0.780 nan 8.270 nan 0.000 0.426 551 E N 0.643 120.893 120.200 0.083 0.000 2.051 551 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 551 E C 2.014 178.656 176.600 0.071 0.000 0.991 551 E CA 0.852 57.301 56.400 0.082 0.000 0.799 551 E CB -0.045 29.677 29.700 0.037 0.000 0.748 551 E HN 0.297 nan 8.360 nan 0.000 0.449 552 L N 0.132 121.363 121.223 0.015 0.000 2.141 552 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 552 L C 2.506 179.420 176.870 0.073 0.000 1.094 552 L CA 0.477 55.315 54.840 -0.003 0.000 0.763 552 L CB -0.178 41.830 42.059 -0.085 0.000 0.908 552 L HN 0.230 nan 8.230 nan 0.000 0.437 553 M N 0.121 119.791 119.600 0.116 0.000 2.132 553 M HA -0.216 4.263 4.480 -0.002 0.000 0.263 553 M C 2.109 178.643 176.300 0.390 0.000 1.065 553 M CA 1.744 57.174 55.300 0.218 0.000 1.122 553 M CB -0.287 32.422 32.600 0.181 0.000 1.365 553 M HN 0.140 nan 8.290 nan 0.000 0.411 554 E N -1.345 119.088 120.200 0.388 0.000 2.051 554 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 554 E C 1.613 178.366 176.600 0.255 0.000 0.991 554 E CA 1.895 58.523 56.400 0.380 0.000 0.799 554 E CB -0.068 29.822 29.700 0.317 0.000 0.748 554 E HN 0.535 nan 8.360 nan 0.000 0.449 555 T N 0.042 114.714 114.554 0.198 0.000 2.746 555 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 555 T C 1.996 176.814 174.700 0.196 0.000 1.039 555 T CA 1.263 63.473 62.100 0.182 0.000 1.142 555 T CB -0.432 68.507 68.868 0.117 0.000 0.866 555 T HN 0.331 nan 8.240 nan 0.000 0.444 556 c N 0.503 119.214 118.600 0.186 0.000 2.425 556 c HA -0.037 4.532 4.570 -0.002 0.000 0.277 556 c C 2.400 176.612 174.090 0.205 0.000 1.280 556 c CA 0.054 56.492 56.329 0.180 0.000 1.744 556 c CB -1.277 41.314 42.510 0.136 0.000 1.989 556 c HN 0.637 nan 8.230 nan 0.000 0.491 557 Y N 1.816 122.162 120.300 0.076 0.000 2.181 557 Y HA -0.210 4.339 4.550 -0.001 0.000 0.288 557 Y C 2.527 178.359 175.900 -0.112 0.000 1.146 557 Y CA 1.749 59.817 58.100 -0.053 0.000 1.164 557 Y CB -0.607 37.646 38.460 -0.344 0.000 0.982 557 Y HN 0.304 nan 8.280 nan 0.000 0.515 558 Q N -0.179 119.544 119.800 -0.127 0.000 2.167 558 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 558 Q C 2.340 178.253 176.000 -0.146 0.000 0.970 558 Q CA 1.701 57.382 55.803 -0.203 0.000 0.855 558 Q CB -0.428 28.288 28.738 -0.038 0.000 0.911 558 Q HN 0.625 nan 8.270 nan 0.000 0.438 559 M N 0.239 119.819 119.600 -0.033 0.000 2.279 559 M HA -0.162 4.318 4.480 -0.002 0.000 0.264 559 M C 1.582 177.835 176.300 -0.078 0.000 1.062 559 M CA 1.002 56.285 55.300 -0.029 0.000 1.099 559 M CB -0.103 32.551 32.600 0.090 0.000 1.394 559 M HN 0.190 nan 8.290 nan 0.000 0.426 560 N N -0.357 118.278 118.700 -0.109 0.000 2.245 560 N HA -0.007 4.732 4.740 -0.002 0.000 0.185 560 N C 1.674 177.037 175.510 -0.245 0.000 1.036 560 N CA 0.829 53.788 53.050 -0.153 0.000 0.857 560 N CB -0.077 38.340 38.487 -0.118 0.000 1.015 560 N HN 0.241 nan 8.380 nan 0.000 0.436 561 R N 1.485 121.749 120.500 -0.394 0.000 2.193 561 R HA 0.021 4.360 4.340 -0.002 0.000 0.229 561 R C 1.703 177.841 176.300 -0.270 0.000 1.110 561 R CA 0.664 56.519 56.100 -0.409 0.000 0.988 561 R CB -0.447 29.426 30.300 -0.712 0.000 0.871 561 R HN 0.395 nan 8.270 nan 0.000 0.458 562 Q N -0.387 119.275 119.800 -0.231 0.000 2.435 562 Q HA 0.094 4.433 4.340 -0.002 0.000 0.207 562 Q C 0.417 176.323 176.000 -0.156 0.000 0.956 562 Q CA 0.455 56.155 55.803 -0.171 0.000 0.917 562 Q CB 0.143 28.788 28.738 -0.154 0.000 0.997 562 Q HN 0.181 nan 8.270 nan 0.000 0.497 563 M N 0.314 119.812 119.600 -0.170 0.000 2.274 563 M HA 0.082 4.561 4.480 -0.002 0.000 0.344 563 M C 1.095 177.287 176.300 -0.180 0.000 1.161 563 M CA 0.002 55.201 55.300 -0.168 0.000 1.126 563 M CB 0.778 33.274 32.600 -0.174 0.000 1.522 563 M HN -0.110 nan 8.290 nan 0.000 0.461 564 E N 0.865 120.954 120.200 -0.184 0.000 2.204 564 E HA -0.137 4.212 4.350 -0.002 0.000 0.195 564 E C 1.611 178.031 176.600 -0.300 0.000 0.990 564 E CA 1.835 58.120 56.400 -0.192 0.000 0.821 564 E CB -0.104 29.494 29.700 -0.170 0.000 0.750 564 E HN 0.871 nan 8.360 nan 0.000 0.477 565 T N -4.278 110.009 114.554 -0.446 0.000 3.065 565 T HA 0.263 4.612 4.350 -0.002 0.000 0.252 565 T C 1.655 176.161 174.700 -0.323 0.000 1.099 565 T CA 0.307 61.919 62.100 -0.814 0.000 1.063 565 T CB 0.451 68.732 68.868 -0.978 0.000 0.948 565 T HN 0.241 nan 8.240 nan 0.000 0.506 566 G N 1.230 109.897 108.800 -0.223 0.000 2.159 566 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.256 566 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.256 566 G C -0.150 174.633 174.900 -0.193 0.000 0.977 566 G CA 0.138 45.140 45.100 -0.163 0.000 0.652 566 G HN 0.621 nan 8.290 nan 0.000 0.531 567 L N 1.335 122.431 121.223 -0.212 0.000 2.333 567 L HA 0.632 4.971 4.340 -0.002 0.000 0.280 567 L C 0.918 177.693 176.870 -0.158 0.000 1.004 567 L CA -0.716 53.995 54.840 -0.216 0.000 0.820 567 L CB 1.938 43.873 42.059 -0.207 0.000 1.247 567 L HN 0.189 nan 8.230 nan 0.000 0.416 568 S N 4.847 120.468 115.700 -0.132 0.000 2.560 568 S HA 0.268 4.737 4.470 -0.002 0.000 0.284 568 S C -2.069 172.468 174.600 -0.104 0.000 1.327 568 S CA -0.812 57.334 58.200 -0.090 0.000 1.055 568 S CB 0.619 63.831 63.200 0.020 0.000 0.868 568 S HN 0.402 nan 8.310 nan 0.000 0.506 569 P HA 0.280 nan 4.420 nan 0.000 0.282 569 P C 0.364 177.654 177.300 -0.015 0.000 1.287 569 P CA -0.261 62.814 63.100 -0.043 0.000 0.792 569 P CB 0.591 32.260 31.700 -0.053 0.000 1.163 570 E N -0.364 119.838 120.200 0.004 0.000 2.077 570 E HA -0.040 4.309 4.350 -0.002 0.000 0.193 570 E C 0.288 176.914 176.600 0.043 0.000 0.989 570 E CA 1.407 57.829 56.400 0.038 0.000 0.800 570 E CB -0.234 29.478 29.700 0.020 0.000 0.746 570 E HN 0.392 nan 8.360 nan 0.000 0.452 571 I N -0.383 120.179 120.570 -0.013 0.000 2.686 571 I HA 0.313 4.482 4.170 -0.002 0.000 0.295 571 I C -1.319 174.725 176.117 -0.121 0.000 1.114 571 I CA -1.172 60.092 61.300 -0.060 0.000 1.038 571 I CB 2.607 40.550 38.000 -0.095 0.000 1.238 571 I HN -0.332 nan 8.210 nan 0.000 0.420 572 V N 4.204 124.001 119.914 -0.195 0.000 2.638 572 V HA 0.416 4.535 4.120 -0.002 0.000 0.306 572 V C -0.615 175.182 176.094 -0.495 0.000 1.052 572 V CA -0.651 61.456 62.300 -0.322 0.000 0.885 572 V CB 1.975 33.578 31.823 -0.367 0.000 0.999 572 V HN 0.598 nan 8.190 nan 0.000 0.424 573 H N 3.845 122.679 119.070 -0.394 0.000 2.463 573 H HA 0.547 5.103 4.556 -0.002 0.000 0.332 573 H C -1.233 173.748 175.328 -0.579 0.000 1.127 573 H CA -0.116 55.738 56.048 -0.323 0.000 1.238 573 H CB 1.726 31.375 29.762 -0.189 0.000 1.478 573 H HN 0.441 nan 8.280 nan 0.000 0.499 574 F N 0.766 120.505 119.950 -0.351 0.000 2.508 574 F HA 0.193 4.719 4.527 -0.001 0.000 0.325 574 F C 0.562 176.247 175.800 -0.191 0.000 1.090 574 F CA -0.935 56.811 58.000 -0.422 0.000 0.945 574 F CB 1.032 39.389 39.000 -1.071 0.000 1.156 574 F HN 0.402 nan 8.300 nan 0.000 0.463 575 N N 2.141 120.880 118.700 0.066 0.000 2.458 575 N HA 0.336 5.075 4.740 -0.002 0.000 0.270 575 N C 0.541 176.082 175.510 0.052 0.000 1.102 575 N CA -0.139 52.940 53.050 0.048 0.000 0.967 575 N CB 0.906 39.415 38.487 0.037 0.000 1.078 575 N HN 0.583 nan 8.380 nan 0.000 0.471 576 L N 1.519 122.666 121.223 -0.126 0.000 2.416 576 L HA 0.195 4.534 4.340 -0.002 0.000 0.216 576 L C -0.368 176.209 176.870 -0.489 0.000 1.098 576 L CA 0.449 55.077 54.840 -0.353 0.000 0.840 576 L CB -0.012 41.637 42.059 -0.684 0.000 0.981 576 L HN 0.510 nan 8.230 nan 0.000 0.462 577 Y N -0.692 119.682 120.300 0.123 0.000 2.468 577 Y HA 0.453 5.002 4.550 -0.002 0.000 0.342 577 Y C -2.123 173.818 175.900 0.068 0.000 1.021 577 Y CA -4.136 54.014 58.100 0.084 0.000 1.079 577 Y CB -0.253 38.249 38.460 0.070 0.000 1.226 577 Y HN -0.228 nan 8.280 nan 0.000 0.460 578 P HA 0.026 nan 4.420 nan 0.000 0.261 578 P C -0.969 176.396 177.300 0.107 0.000 1.183 578 P CA 0.171 63.348 63.100 0.129 0.000 0.761 578 P CB 0.277 32.039 31.700 0.103 0.000 0.785 579 Q N 4.216 124.064 119.800 0.080 0.000 2.536 579 Q HA 0.220 4.559 4.340 -0.002 0.000 0.231 579 Q C -2.832 173.195 176.000 0.045 0.000 0.811 579 Q CA -1.672 54.168 55.803 0.061 0.000 0.966 579 Q CB 1.614 30.391 28.738 0.065 0.000 1.512 579 Q HN 0.257 nan 8.270 nan 0.000 0.456 580 P HA 0.067 nan 4.420 nan 0.000 0.266 580 P C 0.720 178.033 177.300 0.022 0.000 1.195 580 P CA 1.605 64.722 63.100 0.027 0.000 0.768 580 P CB 0.981 32.694 31.700 0.023 0.000 0.838 581 G N 1.791 110.602 108.800 0.018 0.000 2.245 581 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.264 581 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.264 581 G C 0.465 175.370 174.900 0.009 0.000 0.985 581 G CA 0.319 45.426 45.100 0.011 0.000 0.625 581 G HN 0.770 nan 8.290 nan 0.000 0.536 582 R N 1.825 122.335 120.500 0.016 0.000 2.267 582 R HA 0.526 4.865 4.340 -0.002 0.000 0.319 582 R C 1.356 177.662 176.300 0.011 0.000 1.067 582 R CA -0.386 55.722 56.100 0.013 0.000 0.936 582 R CB 0.252 30.568 30.300 0.027 0.000 1.006 582 R HN 0.683 nan 8.270 nan 0.000 0.452 583 R N 2.244 122.740 120.500 -0.006 0.000 2.649 583 R HA 0.176 4.515 4.340 -0.002 0.000 0.270 583 R C -0.369 175.924 176.300 -0.011 0.000 1.105 583 R CA -0.279 55.813 56.100 -0.013 0.000 1.193 583 R CB 0.442 30.721 30.300 -0.036 0.000 1.120 583 R HN 0.513 nan 8.270 nan 0.000 0.561 584 D N 0.097 120.494 120.400 -0.005 0.000 2.137 584 D HA -0.004 4.635 4.640 -0.002 0.000 0.202 584 D C 0.081 176.322 176.300 -0.100 0.000 0.970 584 D CA 0.810 54.822 54.000 0.019 0.000 0.837 584 D CB 0.184 41.042 40.800 0.096 0.000 0.981 584 D HN 0.152 nan 8.370 nan 0.000 0.475 585 V N 0.981 120.785 119.914 -0.182 0.000 2.439 585 V HA 0.281 4.400 4.120 -0.002 0.000 0.282 585 V C -0.052 175.884 176.094 -0.264 0.000 1.039 585 V CA -0.486 61.595 62.300 -0.366 0.000 0.913 585 V CB 1.517 33.137 31.823 -0.338 0.000 0.983 585 V HN 0.060 nan 8.190 nan 0.000 0.460 586 E N 3.503 123.525 120.200 -0.296 0.000 2.293 586 E HA 0.696 5.045 4.350 -0.002 0.000 0.270 586 E C -1.708 174.811 176.600 -0.136 0.000 0.879 586 E CA -0.639 55.659 56.400 -0.170 0.000 0.756 586 E CB 2.530 32.157 29.700 -0.122 0.000 1.208 586 E HN 0.584 nan 8.360 nan 0.000 0.428 587 V N 1.208 121.066 119.914 -0.094 0.000 2.638 587 V HA 0.589 4.708 4.120 -0.002 0.000 0.306 587 V C -0.750 175.322 176.094 -0.037 0.000 1.052 587 V CA -1.120 61.149 62.300 -0.052 0.000 0.885 587 V CB 1.619 33.391 31.823 -0.084 0.000 0.999 587 V HN 0.476 nan 8.190 nan 0.000 0.424 588 K N 4.492 124.892 120.400 0.000 0.000 2.237 588 K HA 0.381 4.700 4.320 -0.002 0.000 0.270 588 K C -1.905 174.668 176.600 -0.045 0.000 1.015 588 K CA -2.194 54.072 56.287 -0.034 0.000 0.949 588 K CB 1.321 33.809 32.500 -0.020 0.000 0.976 588 K HN 0.435 nan 8.250 nan 0.000 0.472 589 P HA -0.179 nan 4.420 nan 0.000 0.217 589 P C 0.804 178.071 177.300 -0.055 0.000 1.148 589 P CA 1.461 64.537 63.100 -0.041 0.000 0.828 589 P CB 0.222 31.903 31.700 -0.032 0.000 0.783 590 A N -0.741 122.034 122.820 -0.074 0.000 2.119 590 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 590 A C 1.371 178.801 177.584 -0.255 0.000 1.152 590 A CA 1.295 53.254 52.037 -0.130 0.000 0.708 590 A CB -0.686 18.262 19.000 -0.087 0.000 0.805 590 A HN 0.087 nan 8.150 nan 0.000 0.460 591 D N -0.698 119.600 120.400 -0.170 0.000 2.368 591 D HA 0.094 4.733 4.640 -0.002 0.000 0.218 591 D C 0.977 177.196 176.300 -0.134 0.000 1.112 591 D CA 0.022 53.918 54.000 -0.174 0.000 0.834 591 D CB -0.011 40.745 40.800 -0.074 0.000 0.953 591 D HN 0.395 nan 8.370 nan 0.000 0.505 592 R N 0.255 120.692 120.500 -0.104 0.000 2.328 592 R HA 0.083 4.423 4.340 -0.002 0.000 0.206 592 R C 0.344 176.715 176.300 0.118 0.000 0.990 592 R CA 0.166 56.265 56.100 -0.003 0.000 1.085 592 R CB -0.132 30.173 30.300 0.010 0.000 0.998 592 R HN 0.385 nan 8.270 nan 0.000 0.484 593 H N 0.307 119.365 119.070 -0.020 0.000 2.505 593 H HA 0.173 4.728 4.556 -0.002 0.000 0.355 593 H C 0.017 175.342 175.328 -0.006 0.000 1.179 593 H CA -0.726 55.316 56.048 -0.010 0.000 1.343 593 H CB 0.955 30.720 29.762 0.004 0.000 1.501 593 H HN -0.031 nan 8.280 nan 0.000 0.569 594 N N 2.356 121.138 118.700 0.137 0.000 2.410 594 N HA 0.085 4.824 4.740 -0.002 0.000 0.287 594 N C -0.751 174.834 175.510 0.125 0.000 1.044 594 N CA -0.402 52.707 53.050 0.098 0.000 0.881 594 N CB 1.333 39.865 38.487 0.075 0.000 1.405 594 N HN 0.560 nan 8.380 nan 0.000 0.490 595 L N 4.686 126.007 121.223 0.164 0.000 2.848 595 L HA 0.324 4.663 4.340 -0.002 0.000 0.240 595 L C 0.667 177.690 176.870 0.254 0.000 1.232 595 L CA -0.153 54.800 54.840 0.189 0.000 1.031 595 L CB -0.384 41.836 42.059 0.268 0.000 1.338 595 L HN 0.593 nan 8.230 nan 0.000 0.509 596 L N -0.672 120.686 121.223 0.226 0.000 3.865 596 L HA -0.242 4.097 4.340 -0.002 0.000 0.408 596 L C 0.620 177.758 176.870 0.445 0.000 1.209 596 L CA 0.300 55.246 54.840 0.177 0.000 0.940 596 L CB -1.750 40.136 42.059 -0.289 0.000 1.971 596 L HN 0.499 nan 8.230 nan 0.000 0.899 597 R N 1.541 122.299 120.500 0.429 0.000 2.679 597 R HA 0.074 4.413 4.340 -0.002 0.000 0.268 597 R C -0.894 175.639 176.300 0.387 0.000 1.044 597 R CA -0.570 55.718 56.100 0.314 0.000 1.105 597 R CB 0.414 30.821 30.300 0.179 0.000 0.989 597 R HN 0.062 nan 8.270 nan 0.000 0.447 598 P HA 0.008 nan 4.420 nan 0.000 0.239 598 P C -0.014 177.471 177.300 0.308 0.000 1.188 598 P CA 0.662 63.968 63.100 0.344 0.000 0.794 598 P CB 0.443 32.337 31.700 0.323 0.000 0.937 599 E N 0.196 120.572 120.200 0.294 0.000 2.114 599 E HA -0.153 4.196 4.350 -0.002 0.000 0.199 599 E C 2.005 178.654 176.600 0.082 0.000 1.008 599 E CA 2.179 58.651 56.400 0.120 0.000 0.810 599 E CB -1.361 28.297 29.700 -0.070 0.000 0.739 599 E HN 0.253 nan 8.360 nan 0.000 0.456 600 T N 0.125 114.808 114.554 0.215 0.000 2.732 600 T HA -0.121 4.228 4.350 -0.002 0.000 0.261 600 T C 2.112 176.937 174.700 0.208 0.000 1.040 600 T CA 1.562 63.797 62.100 0.225 0.000 1.145 600 T CB -0.369 68.721 68.868 0.369 0.000 0.866 600 T HN 0.243 nan 8.240 nan 0.000 0.427 601 V N 0.924 120.984 119.914 0.243 0.000 2.626 601 V HA -0.099 4.020 4.120 -0.002 0.000 0.252 601 V C 2.257 178.374 176.094 0.040 0.000 1.067 601 V CA 2.039 64.449 62.300 0.185 0.000 1.081 601 V CB -0.825 31.143 31.823 0.241 0.000 0.686 601 V HN 0.530 nan 8.190 nan 0.000 0.468 602 E N 1.249 121.395 120.200 -0.090 0.000 2.031 602 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 602 E C 2.241 178.719 176.600 -0.203 0.000 0.994 602 E CA 1.817 57.856 56.400 -0.602 0.000 0.800 602 E CB -0.245 29.088 29.700 -0.612 0.000 0.752 602 E HN 0.655 nan 8.360 nan 0.000 0.447 603 S N 0.618 116.315 115.700 -0.005 0.000 2.402 603 S HA -0.050 4.419 4.470 -0.002 0.000 0.229 603 S C 1.936 176.536 174.600 -0.002 0.000 1.021 603 S CA 0.614 58.858 58.200 0.073 0.000 0.974 603 S CB -0.147 63.068 63.200 0.024 0.000 0.800 603 S HN 0.265 nan 8.310 nan 0.000 0.484 604 L N 0.254 121.486 121.223 0.014 0.000 2.083 604 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 604 L C 2.167 179.018 176.870 -0.032 0.000 1.083 604 L CA 1.406 56.239 54.840 -0.012 0.000 0.752 604 L CB -0.530 41.610 42.059 0.135 0.000 0.899 604 L HN 0.337 nan 8.230 nan 0.000 0.433 605 F N 0.004 119.845 119.950 -0.183 0.000 2.069 605 F HA -0.342 4.185 4.527 -0.001 0.000 0.298 605 F C 2.353 178.014 175.800 -0.232 0.000 1.113 605 F CA 1.719 59.573 58.000 -0.243 0.000 1.214 605 F CB -0.381 38.360 39.000 -0.431 0.000 0.978 605 F HN -0.069 nan 8.300 nan 0.000 0.474 606 Y N -0.039 119.973 120.300 -0.479 0.000 2.200 606 Y HA -0.226 4.322 4.550 -0.002 0.000 0.290 606 Y C 2.429 178.075 175.900 -0.424 0.000 1.137 606 Y CA 0.734 58.500 58.100 -0.556 0.000 1.163 606 Y CB -0.470 37.817 38.460 -0.289 0.000 0.988 606 Y HN 0.092 nan 8.280 nan 0.000 0.518 607 L N -0.894 120.178 121.223 -0.251 0.000 2.083 607 L HA -0.285 4.054 4.340 -0.002 0.000 0.209 607 L C 2.245 178.924 176.870 -0.319 0.000 1.083 607 L CA 2.009 56.575 54.840 -0.456 0.000 0.752 607 L CB -1.271 40.150 42.059 -1.064 0.000 0.899 607 L HN 0.393 nan 8.230 nan 0.000 0.433 608 Y N 0.339 120.453 120.300 -0.310 0.000 2.163 608 Y HA -0.194 4.356 4.550 -0.001 0.000 0.288 608 Y C 2.768 178.581 175.900 -0.145 0.000 1.136 608 Y CA 1.192 59.241 58.100 -0.085 0.000 1.147 608 Y CB 0.056 38.493 38.460 -0.038 0.000 0.987 608 Y HN -0.003 nan 8.280 nan 0.000 0.509 609 R N -0.120 120.124 120.500 -0.427 0.000 2.120 609 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 609 R C 2.066 178.141 176.300 -0.375 0.000 1.123 609 R CA 1.416 57.214 56.100 -0.503 0.000 0.975 609 R CB -0.870 29.045 30.300 -0.641 0.000 0.866 609 R HN 0.357 nan 8.270 nan 0.000 0.446 610 V N 0.046 119.799 119.914 -0.269 0.000 2.599 610 V HA -0.105 4.014 4.120 -0.002 0.000 0.245 610 V C 2.287 178.334 176.094 -0.078 0.000 1.046 610 V CA 1.994 64.229 62.300 -0.109 0.000 1.065 610 V CB -0.285 31.513 31.823 -0.042 0.000 0.703 610 V HN 0.464 nan 8.190 nan 0.000 0.464 611 T N -3.187 111.310 114.554 -0.095 0.000 3.040 611 T HA 0.266 4.615 4.350 -0.002 0.000 0.252 611 T C 1.690 176.337 174.700 -0.088 0.000 1.064 611 T CA 1.036 63.118 62.100 -0.030 0.000 1.110 611 T CB 0.612 69.540 68.868 0.100 0.000 0.921 611 T HN 0.911 nan 8.240 nan 0.000 0.480 612 G N 1.658 110.306 108.800 -0.255 0.000 2.168 612 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.263 612 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.263 612 G C -0.177 174.699 174.900 -0.040 0.000 0.977 612 G CA 0.237 45.111 45.100 -0.376 0.000 0.659 612 G HN 0.709 nan 8.290 nan 0.000 0.533 613 D N 0.142 120.600 120.400 0.095 0.000 2.338 613 D HA 0.212 4.851 4.640 -0.002 0.000 0.255 613 D C 1.561 177.932 176.300 0.119 0.000 1.237 613 D CA -0.454 53.570 54.000 0.040 0.000 0.883 613 D CB 0.391 41.097 40.800 -0.158 0.000 1.087 613 D HN 0.375 nan 8.370 nan 0.000 0.485 614 R N 3.841 124.382 120.500 0.068 0.000 2.249 614 R HA -0.169 4.170 4.340 -0.002 0.000 0.230 614 R C 1.928 178.089 176.300 -0.232 0.000 1.121 614 R CA 1.397 57.479 56.100 -0.030 0.000 0.997 614 R CB 0.118 30.404 30.300 -0.024 0.000 0.867 614 R HN 0.463 nan 8.270 nan 0.000 0.465 615 K N -0.921 119.225 120.400 -0.423 0.000 2.147 615 K HA -0.193 4.126 4.320 -0.002 0.000 0.205 615 K C 1.336 177.329 176.600 -1.012 0.000 1.049 615 K CA 1.582 57.463 56.287 -0.677 0.000 0.936 615 K CB -0.471 31.521 32.500 -0.847 0.000 0.722 615 K HN 0.314 nan 8.250 nan 0.000 0.446 616 Y N 1.816 121.708 120.300 -0.681 0.000 2.293 616 Y HA -0.131 4.417 4.550 -0.002 0.000 0.291 616 Y C 2.563 178.331 175.900 -0.219 0.000 1.137 616 Y CA 1.020 58.793 58.100 -0.545 0.000 1.202 616 Y CB -0.051 38.251 38.460 -0.264 0.000 0.990 616 Y HN 0.194 nan 8.280 nan 0.000 0.537 617 Q N 0.021 119.752 119.800 -0.115 0.000 2.083 617 Q HA -0.166 4.173 4.340 -0.002 0.000 0.198 617 Q C 1.534 177.676 176.000 0.238 0.000 0.969 617 Q CA 1.350 57.161 55.803 0.014 0.000 0.838 617 Q CB -0.061 28.538 28.738 -0.231 0.000 0.900 617 Q HN 0.466 nan 8.270 nan 0.000 0.436 618 D N -0.093 120.365 120.400 0.097 0.000 2.123 618 D HA -0.179 4.460 4.640 -0.002 0.000 0.196 618 D C 1.517 178.115 176.300 0.498 0.000 0.992 618 D CA 0.941 55.094 54.000 0.255 0.000 0.833 618 D CB -0.251 40.656 40.800 0.179 0.000 0.954 618 D HN 0.335 nan 8.370 nan 0.000 0.455 619 W N 1.356 122.745 121.300 0.149 0.000 2.363 619 W HA 0.061 4.721 4.660 -0.001 0.000 0.296 619 W C 2.587 179.307 176.519 0.334 0.000 1.212 619 W CA 0.922 58.382 57.345 0.192 0.000 1.260 619 W CB -1.378 28.014 29.460 -0.114 0.000 1.131 619 W HN 0.031 nan 8.180 nan 0.000 0.530 620 G N -0.741 108.399 108.800 0.566 0.000 2.408 620 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 620 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 620 G C 1.512 176.820 174.900 0.679 0.000 1.150 620 G CA 0.739 46.143 45.100 0.506 0.000 0.776 620 G HN 0.336 nan 8.290 nan 0.000 0.542 621 W N 1.299 122.913 121.300 0.523 0.000 2.358 621 W HA -0.069 4.590 4.660 -0.001 0.000 0.303 621 W C 2.223 178.897 176.519 0.259 0.000 1.208 621 W CA 1.276 58.818 57.345 0.328 0.000 1.274 621 W CB 0.178 29.666 29.460 0.046 0.000 1.138 621 W HN 0.365 nan 8.180 nan 0.000 0.515 622 E N 0.489 120.878 120.200 0.316 0.000 2.077 622 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 622 E C 2.042 178.677 176.600 0.059 0.000 0.989 622 E CA 1.786 58.271 56.400 0.141 0.000 0.800 622 E CB -0.465 29.387 29.700 0.253 0.000 0.746 622 E HN 0.336 nan 8.360 nan 0.000 0.452 623 I N 1.093 121.747 120.570 0.139 0.000 2.286 623 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 623 I C 2.512 178.596 176.117 -0.055 0.000 1.115 623 I CA 0.738 62.036 61.300 -0.004 0.000 1.392 623 I CB -0.131 37.924 38.000 0.090 0.000 1.065 623 I HN 0.169 nan 8.210 nan 0.000 0.418 624 L N 0.418 121.723 121.223 0.137 0.000 2.083 624 L HA -0.274 4.065 4.340 -0.002 0.000 0.209 624 L C 2.624 179.493 176.870 -0.001 0.000 1.083 624 L CA 1.564 56.528 54.840 0.206 0.000 0.752 624 L CB -0.234 41.949 42.059 0.208 0.000 0.899 624 L HN 0.317 nan 8.230 nan 0.000 0.433 625 Q N -0.826 118.849 119.800 -0.209 0.000 2.096 625 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 625 Q C 2.275 178.224 176.000 -0.085 0.000 0.982 625 Q CA 1.943 57.608 55.803 -0.231 0.000 0.850 625 Q CB -0.099 28.470 28.738 -0.281 0.000 0.901 625 Q HN 0.483 nan 8.270 nan 0.000 0.422 626 S N 0.170 115.845 115.700 -0.041 0.000 2.368 626 S HA -0.092 4.377 4.470 -0.002 0.000 0.224 626 S C 1.566 176.257 174.600 0.153 0.000 1.029 626 S CA 0.957 59.207 58.200 0.084 0.000 0.988 626 S CB -0.281 62.915 63.200 -0.006 0.000 0.838 626 S HN 0.310 nan 8.310 nan 0.000 0.462 627 F N 1.698 121.728 119.950 0.133 0.000 2.095 627 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 627 F C 2.848 178.733 175.800 0.141 0.000 1.104 627 F CA 0.929 59.005 58.000 0.126 0.000 1.232 627 F CB -0.354 38.714 39.000 0.113 0.000 0.987 627 F HN 0.134 nan 8.300 nan 0.000 0.475 628 S N -0.439 115.429 115.700 0.280 0.000 2.382 628 S HA -0.207 4.262 4.470 -0.002 0.000 0.228 628 S C 1.940 176.583 174.600 0.070 0.000 1.027 628 S CA 1.112 59.452 58.200 0.235 0.000 0.991 628 S CB -0.315 62.946 63.200 0.102 0.000 0.823 628 S HN 0.281 nan 8.310 nan 0.000 0.469 629 R N -0.380 120.046 120.500 -0.123 0.000 2.119 629 R HA 0.075 4.414 4.340 -0.002 0.000 0.222 629 R C 0.944 176.903 176.300 -0.568 0.000 1.088 629 R CA 1.159 56.984 56.100 -0.459 0.000 0.984 629 R CB -0.029 29.778 30.300 -0.821 0.000 0.884 629 R HN 0.431 nan 8.270 nan 0.000 0.447 630 F N -1.601 118.393 119.950 0.073 0.000 2.706 630 F HA 0.161 4.687 4.527 -0.002 0.000 0.308 630 F C 1.617 177.467 175.800 0.084 0.000 1.095 630 F CA 0.235 58.269 58.000 0.056 0.000 1.244 630 F CB 1.110 40.125 39.000 0.024 0.000 1.063 630 F HN 0.035 nan 8.300 nan 0.000 0.582 631 T N -2.666 112.062 114.554 0.290 0.000 3.043 631 T HA 0.189 4.538 4.350 -0.002 0.000 0.272 631 T C 0.701 175.524 174.700 0.204 0.000 0.990 631 T CA -0.395 61.850 62.100 0.242 0.000 0.897 631 T CB -0.000 69.026 68.868 0.264 0.000 1.111 631 T HN 0.028 nan 8.240 nan 0.000 0.529 632 R N 1.452 122.057 120.500 0.175 0.000 2.489 632 R HA 0.419 4.758 4.340 -0.002 0.000 0.287 632 R C -1.135 175.093 176.300 -0.119 0.000 1.053 632 R CA -0.103 55.920 56.100 -0.129 0.000 1.036 632 R CB 0.442 30.682 30.300 -0.100 0.000 0.966 632 R HN 0.154 nan 8.270 nan 0.000 0.432 633 V N 8.741 128.567 119.914 -0.146 0.000 2.334 633 V HA 0.197 4.316 4.120 -0.002 0.000 0.281 633 V C -1.602 174.545 176.094 0.088 0.000 1.016 633 V CA -1.830 60.447 62.300 -0.039 0.000 0.832 633 V CB 1.541 33.323 31.823 -0.068 0.000 0.999 633 V HN 0.840 nan 8.190 nan 0.000 0.439 634 P HA -0.241 nan 4.420 nan 0.000 0.217 634 P C 1.806 179.208 177.300 0.169 0.000 1.162 634 P CA 2.157 65.313 63.100 0.094 0.000 0.901 634 P CB 0.109 31.827 31.700 0.029 0.000 0.793 635 S N -2.092 113.663 115.700 0.091 0.000 2.500 635 S HA 0.193 4.662 4.470 -0.002 0.000 0.239 635 S C 1.034 175.699 174.600 0.109 0.000 0.989 635 S CA 0.580 58.854 58.200 0.123 0.000 0.951 635 S CB -1.001 62.260 63.200 0.100 0.000 0.759 635 S HN 0.422 nan 8.310 nan 0.000 0.523 636 G N -1.156 107.603 108.800 -0.068 0.000 2.351 636 G HA2 0.524 4.483 3.960 -0.002 0.000 0.472 636 G HA3 0.524 4.483 3.960 -0.002 0.000 0.472 636 G C -0.080 174.625 174.900 -0.326 0.000 1.570 636 G CA -0.413 44.430 45.100 -0.428 0.000 0.921 636 G HN 1.658 nan 8.290 nan 0.000 0.674 637 G N -0.420 108.093 108.800 -0.478 0.000 2.757 637 G HA2 0.335 4.294 3.960 -0.002 0.000 0.638 637 G HA3 0.335 4.294 3.960 -0.002 0.000 0.638 637 G C -0.795 173.920 174.900 -0.308 0.000 1.344 637 G CA 0.058 45.071 45.100 -0.145 0.000 0.855 637 G HN 1.801 nan 8.290 nan 0.000 0.537 638 Y N -0.459 119.846 120.300 0.009 0.000 2.524 638 Y HA 0.734 5.283 4.550 -0.001 0.000 0.347 638 Y C 0.551 176.339 175.900 -0.186 0.000 1.005 638 Y CA -0.102 57.940 58.100 -0.097 0.000 1.025 638 Y CB 2.548 40.832 38.460 -0.293 0.000 1.275 638 Y HN 0.918 nan 8.280 nan 0.000 0.460 639 S N 0.773 116.456 115.700 -0.028 0.000 2.566 639 S HA 0.637 5.107 4.470 -0.002 0.000 0.298 639 S C -0.747 173.812 174.600 -0.069 0.000 1.083 639 S CA -0.623 57.536 58.200 -0.068 0.000 0.978 639 S CB 0.944 64.112 63.200 -0.053 0.000 1.073 639 S HN 0.617 nan 8.310 nan 0.000 0.491 640 S N 2.269 117.922 115.700 -0.080 0.000 2.576 640 S HA 0.423 4.892 4.470 -0.002 0.000 0.272 640 S C 0.166 174.740 174.600 -0.043 0.000 1.352 640 S CA -0.328 57.846 58.200 -0.045 0.000 1.021 640 S CB -0.107 63.069 63.200 -0.041 0.000 0.887 640 S HN 0.681 nan 8.310 nan 0.000 0.542 641 I N -1.284 119.271 120.570 -0.026 0.000 2.785 641 I HA 0.506 4.675 4.170 -0.002 0.000 0.302 641 I C 0.244 176.288 176.117 -0.122 0.000 1.069 641 I CA -0.966 60.302 61.300 -0.054 0.000 1.045 641 I CB 1.919 39.921 38.000 0.004 0.000 1.236 641 I HN 0.471 nan 8.210 nan 0.000 0.429 642 N N 1.449 120.036 118.700 -0.187 0.000 2.333 642 N HA 0.002 4.741 4.740 -0.002 0.000 0.178 642 N C 0.025 175.561 175.510 0.043 0.000 1.018 642 N CA 0.437 53.323 53.050 -0.272 0.000 0.882 642 N CB 0.213 38.535 38.487 -0.276 0.000 0.984 642 N HN 0.551 nan 8.380 nan 0.000 0.434 643 N N 0.510 119.207 118.700 -0.004 0.000 2.573 643 N HA 0.132 4.871 4.740 -0.002 0.000 0.262 643 N C 0.016 175.490 175.510 -0.060 0.000 1.029 643 N CA -0.121 52.926 53.050 -0.004 0.000 0.882 643 N CB 1.545 40.020 38.487 -0.021 0.000 1.204 643 N HN -0.193 nan 8.380 nan 0.000 0.519 644 V N 3.052 122.928 119.914 -0.062 0.000 3.141 644 V HA -0.069 4.050 4.120 -0.002 0.000 0.265 644 V C 1.640 177.622 176.094 -0.186 0.000 1.126 644 V CA 1.526 63.747 62.300 -0.132 0.000 1.141 644 V CB -0.154 31.609 31.823 -0.100 0.000 0.743 644 V HN 0.643 nan 8.190 nan 0.000 0.492 645 Q N -0.911 118.807 119.800 -0.137 0.000 2.319 645 Q HA 0.079 4.418 4.340 -0.002 0.000 0.202 645 Q C 0.102 176.018 176.000 -0.140 0.000 0.896 645 Q CA 0.090 55.810 55.803 -0.139 0.000 0.942 645 Q CB 0.482 29.161 28.738 -0.098 0.000 1.083 645 Q HN 0.402 nan 8.270 nan 0.000 0.510 646 D N 0.726 121.039 120.400 -0.146 0.000 2.438 646 D HA 0.120 4.759 4.640 -0.002 0.000 0.257 646 D C -1.879 174.335 176.300 -0.144 0.000 1.148 646 D CA -2.282 51.650 54.000 -0.114 0.000 0.902 646 D CB 1.438 42.200 40.800 -0.064 0.000 1.062 646 D HN -0.126 nan 8.370 nan 0.000 0.518 647 P HA -0.163 nan 4.420 nan 0.000 0.222 647 P C 0.817 178.201 177.300 0.140 0.000 1.147 647 P CA 1.012 64.039 63.100 -0.121 0.000 0.790 647 P CB 0.705 32.392 31.700 -0.022 0.000 0.780 648 Q N 0.255 120.092 119.800 0.061 0.000 2.163 648 Q HA 0.064 4.403 4.340 -0.002 0.000 0.198 648 Q C 1.565 177.596 176.000 0.052 0.000 0.954 648 Q CA 1.557 57.400 55.803 0.067 0.000 0.851 648 Q CB -0.441 28.316 28.738 0.032 0.000 0.928 648 Q HN 0.235 nan 8.270 nan 0.000 0.459 649 K N 1.026 121.440 120.400 0.023 0.000 2.842 649 K HA 0.247 4.567 4.320 -0.002 0.000 0.176 649 K C -2.572 174.027 176.600 -0.002 0.000 1.080 649 K CA -1.274 55.020 56.287 0.013 0.000 0.954 649 K CB 0.362 32.861 32.500 -0.002 0.000 1.203 649 K HN -0.033 nan 8.250 nan 0.000 0.611 650 P HA -0.174 nan 4.420 nan 0.000 0.220 650 P C -0.770 176.519 177.300 -0.017 0.000 1.148 650 P CA 0.854 63.950 63.100 -0.006 0.000 0.803 650 P CB -0.073 31.662 31.700 0.058 0.000 0.782 651 E N -1.129 119.063 120.200 -0.013 0.000 3.117 651 E HA -0.115 4.234 4.350 -0.002 0.000 0.156 651 E C -2.328 174.238 176.600 -0.058 0.000 1.699 651 E CA -0.431 55.946 56.400 -0.038 0.000 0.728 651 E CB -1.761 27.908 29.700 -0.051 0.000 1.091 651 E HN 0.355 nan 8.360 nan 0.000 0.369 652 P HA -0.041 nan 4.420 nan 0.000 0.268 652 P C 0.229 177.477 177.300 -0.087 0.000 1.205 652 P CA 0.145 63.213 63.100 -0.054 0.000 0.771 652 P CB 0.574 32.250 31.700 -0.040 0.000 0.858 653 R N 1.760 122.198 120.500 -0.103 0.000 2.317 653 R HA 0.028 4.367 4.340 -0.002 0.000 0.208 653 R C -0.115 176.126 176.300 -0.098 0.000 0.914 653 R CA 0.072 56.099 56.100 -0.121 0.000 1.060 653 R CB -0.363 29.849 30.300 -0.148 0.000 1.015 653 R HN 0.498 nan 8.270 nan 0.000 0.498 654 D N 1.195 121.543 120.400 -0.087 0.000 2.760 654 D HA -0.170 4.469 4.640 -0.002 0.000 0.244 654 D C -1.134 175.118 176.300 -0.081 0.000 1.123 654 D CA 1.065 55.013 54.000 -0.086 0.000 0.719 654 D CB -0.581 40.161 40.800 -0.095 0.000 1.045 654 D HN 0.126 nan 8.370 nan 0.000 0.426 655 K N 1.019 121.374 120.400 -0.076 0.000 2.570 655 K HA 0.493 4.812 4.320 -0.002 0.000 0.256 655 K C -1.730 174.820 176.600 -0.084 0.000 0.939 655 K CA -0.540 55.704 56.287 -0.073 0.000 0.833 655 K CB 1.075 33.524 32.500 -0.085 0.000 1.318 655 K HN 0.168 nan 8.250 nan 0.000 0.433 656 M N 4.355 123.916 119.600 -0.065 0.000 2.023 656 M HA 0.361 4.840 4.480 -0.002 0.000 0.325 656 M C -0.673 175.553 176.300 -0.123 0.000 0.963 656 M CA -0.469 54.782 55.300 -0.082 0.000 0.928 656 M CB 0.827 33.434 32.600 0.011 0.000 1.429 656 M HN 0.551 nan 8.290 nan 0.000 0.404 657 E N 1.837 121.872 120.200 -0.275 0.000 2.415 657 E HA -0.012 4.337 4.350 -0.002 0.000 0.262 657 E C 1.013 177.366 176.600 -0.411 0.000 1.038 657 E CA 0.430 56.512 56.400 -0.530 0.000 0.921 657 E CB 1.018 29.931 29.700 -1.311 0.000 0.950 657 E HN 0.855 nan 8.360 nan 0.000 0.438 658 S N 2.308 117.840 115.700 -0.281 0.000 2.399 658 S HA -0.213 4.256 4.470 -0.002 0.000 0.231 658 S C 1.671 176.269 174.600 -0.002 0.000 1.022 658 S CA 1.339 59.493 58.200 -0.076 0.000 0.983 658 S CB -0.564 62.663 63.200 0.045 0.000 0.803 658 S HN 0.549 nan 8.310 nan 0.000 0.480 659 F N 0.333 120.371 119.950 0.145 0.000 2.699 659 F HA 0.286 4.813 4.527 -0.001 0.000 0.298 659 F C 1.667 177.541 175.800 0.123 0.000 1.154 659 F CA -0.688 57.384 58.000 0.120 0.000 1.457 659 F CB -1.172 37.914 39.000 0.143 0.000 1.106 659 F HN 0.247 nan 8.300 nan 0.000 0.585 660 F N 1.101 121.080 119.950 0.048 0.000 2.128 660 F HA -0.034 4.492 4.527 -0.002 0.000 0.295 660 F C 1.826 177.620 175.800 -0.011 0.000 1.100 660 F CA 1.558 59.565 58.000 0.011 0.000 1.260 660 F CB -0.041 38.882 39.000 -0.128 0.000 1.009 660 F HN -0.030 nan 8.300 nan 0.000 0.476 661 L N -0.548 120.602 121.223 -0.122 0.000 2.209 661 L HA 0.070 4.409 4.340 -0.002 0.000 0.207 661 L C 2.659 179.519 176.870 -0.017 0.000 1.094 661 L CA 0.887 55.627 54.840 -0.167 0.000 0.790 661 L CB -1.159 40.823 42.059 -0.128 0.000 0.932 661 L HN 0.294 nan 8.230 nan 0.000 0.447 662 G N -0.380 108.434 108.800 0.023 0.000 2.408 662 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.215 662 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.215 662 G C 1.408 176.243 174.900 -0.108 0.000 1.156 662 G CA 0.371 45.484 45.100 0.021 0.000 0.793 662 G HN 0.357 nan 8.290 nan 0.000 0.535 663 E N -0.682 119.487 120.200 -0.052 0.000 2.290 663 E HA 0.023 4.372 4.350 -0.002 0.000 0.195 663 E C 2.690 179.237 176.600 -0.089 0.000 0.938 663 E CA 0.563 56.885 56.400 -0.129 0.000 1.018 663 E CB -0.197 29.570 29.700 0.113 0.000 1.042 663 E HN 0.149 nan 8.360 nan 0.000 0.483 664 T N 2.930 117.517 114.554 0.055 0.000 2.624 664 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 664 T C 2.022 176.662 174.700 -0.098 0.000 1.041 664 T CA 1.252 63.385 62.100 0.054 0.000 1.159 664 T CB -0.290 68.620 68.868 0.071 0.000 0.863 664 T HN 0.043 nan 8.240 nan 0.000 0.434 665 L N 0.357 121.398 121.223 -0.303 0.000 2.240 665 L HA 0.049 4.388 4.340 -0.002 0.000 0.211 665 L C 2.688 179.487 176.870 -0.118 0.000 1.106 665 L CA 0.958 55.672 54.840 -0.210 0.000 0.793 665 L CB -0.451 41.456 42.059 -0.254 0.000 0.927 665 L HN 0.243 nan 8.230 nan 0.000 0.446 666 K N 0.267 120.539 120.400 -0.213 0.000 2.025 666 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 666 K C 2.180 178.586 176.600 -0.324 0.000 1.049 666 K CA 1.479 57.595 56.287 -0.285 0.000 0.933 666 K CB -0.227 32.024 32.500 -0.416 0.000 0.714 666 K HN 0.165 nan 8.250 nan 0.000 0.438 667 Y N 1.016 121.141 120.300 -0.291 0.000 2.224 667 Y HA -0.208 4.341 4.550 -0.002 0.000 0.289 667 Y C 2.188 177.880 175.900 -0.347 0.000 1.146 667 Y CA 0.741 58.579 58.100 -0.437 0.000 1.182 667 Y CB 0.014 38.285 38.460 -0.315 0.000 0.983 667 Y HN 0.042 nan 8.280 nan 0.000 0.524 668 L N -1.674 119.488 121.223 -0.101 0.000 2.056 668 L HA -0.221 4.118 4.340 -0.002 0.000 0.207 668 L C 2.254 178.872 176.870 -0.419 0.000 1.078 668 L CA 1.094 55.740 54.840 -0.324 0.000 0.749 668 L CB -0.527 41.486 42.059 -0.078 0.000 0.901 668 L HN 0.215 nan 8.230 nan 0.000 0.433 669 F N 0.624 120.444 119.950 -0.218 0.000 2.102 669 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 669 F C 2.181 177.907 175.800 -0.124 0.000 1.105 669 F CA 1.625 59.570 58.000 -0.092 0.000 1.239 669 F CB -0.141 38.799 39.000 -0.099 0.000 0.991 669 F HN -0.124 nan 8.300 nan 0.000 0.474 670 L N -0.427 120.747 121.223 -0.081 0.000 2.093 670 L HA -0.188 4.152 4.340 -0.002 0.000 0.208 670 L C 2.411 179.270 176.870 -0.018 0.000 1.085 670 L CA 0.862 55.621 54.840 -0.135 0.000 0.755 670 L CB -0.879 40.897 42.059 -0.472 0.000 0.904 670 L HN 0.288 nan 8.230 nan 0.000 0.435 671 L N -0.194 120.960 121.223 -0.115 0.000 2.042 671 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 671 L C 2.113 178.883 176.870 -0.167 0.000 1.076 671 L CA 1.864 56.662 54.840 -0.071 0.000 0.749 671 L CB -0.620 41.232 42.059 -0.345 0.000 0.893 671 L HN 0.078 nan 8.230 nan 0.000 0.432 672 F N -0.973 118.884 119.950 -0.155 0.000 2.748 672 F HA 0.074 4.600 4.527 -0.002 0.000 0.299 672 F C 1.591 177.214 175.800 -0.294 0.000 1.154 672 F CA -0.032 57.795 58.000 -0.289 0.000 1.446 672 F CB -0.238 38.567 39.000 -0.325 0.000 1.112 672 F HN 0.098 nan 8.300 nan 0.000 0.584 673 S N 0.368 116.023 115.700 -0.076 0.000 2.565 673 S HA 0.049 4.519 4.470 -0.002 0.000 0.276 673 S C 0.515 175.169 174.600 0.089 0.000 1.326 673 S CA -0.636 57.523 58.200 -0.069 0.000 1.045 673 S CB 0.591 63.748 63.200 -0.071 0.000 0.918 673 S HN 0.131 nan 8.310 nan 0.000 0.505 674 D N 2.128 122.571 120.400 0.072 0.000 2.424 674 D HA 0.163 4.802 4.640 -0.002 0.000 0.220 674 D C -0.783 175.574 176.300 0.094 0.000 1.150 674 D CA 0.008 54.092 54.000 0.140 0.000 0.831 674 D CB 0.290 41.147 40.800 0.094 0.000 0.981 674 D HN 0.532 nan 8.370 nan 0.000 0.500 675 D N 1.422 121.871 120.400 0.082 0.000 2.454 675 D HA 0.115 4.754 4.640 -0.002 0.000 0.225 675 D C -1.442 174.903 176.300 0.076 0.000 1.081 675 D CA -2.123 51.918 54.000 0.068 0.000 0.864 675 D CB 1.888 42.726 40.800 0.063 0.000 1.040 675 D HN -0.075 nan 8.370 nan 0.000 0.517 676 P HA -0.078 nan 4.420 nan 0.000 0.228 676 P C 0.407 177.749 177.300 0.070 0.000 1.151 676 P CA 0.480 63.601 63.100 0.036 0.000 0.770 676 P CB 0.534 32.237 31.700 0.006 0.000 0.786 677 N N -0.436 118.312 118.700 0.079 0.000 2.336 677 N HA 0.061 4.800 4.740 -0.002 0.000 0.189 677 N C 0.615 176.193 175.510 0.113 0.000 1.113 677 N CA -0.006 53.102 53.050 0.097 0.000 0.858 677 N CB 0.163 38.697 38.487 0.079 0.000 0.970 677 N HN 0.269 nan 8.380 nan 0.000 0.471 678 L N 2.262 123.550 121.223 0.110 0.000 2.342 678 L HA 0.144 4.483 4.340 -0.002 0.000 0.285 678 L C 0.016 176.955 176.870 0.115 0.000 1.095 678 L CA -0.028 54.873 54.840 0.101 0.000 0.843 678 L CB -0.071 42.055 42.059 0.111 0.000 1.201 678 L HN 0.158 nan 8.230 nan 0.000 0.445 679 L N 3.577 124.809 121.223 0.016 0.000 3.746 679 L HA -0.234 4.105 4.340 -0.002 0.000 0.542 679 L C 0.701 177.721 176.870 0.251 0.000 1.268 679 L CA 0.063 54.858 54.840 -0.075 0.000 0.818 679 L CB -1.253 40.746 42.059 -0.099 0.000 1.472 679 L HN 0.744 nan 8.230 nan 0.000 0.843 680 S N 0.128 116.005 115.700 0.296 0.000 2.563 680 S HA 0.208 4.677 4.470 -0.002 0.000 0.284 680 S C 1.449 176.194 174.600 0.243 0.000 1.331 680 S CA -0.429 57.908 58.200 0.228 0.000 1.047 680 S CB 0.744 64.056 63.200 0.188 0.000 0.859 680 S HN 0.437 nan 8.310 nan 0.000 0.514 681 L N 2.724 123.994 121.223 0.079 0.000 2.456 681 L HA -0.033 4.306 4.340 -0.002 0.000 0.224 681 L C 1.322 178.356 176.870 0.274 0.000 1.148 681 L CA 0.716 55.598 54.840 0.069 0.000 0.825 681 L CB -0.440 41.295 42.059 -0.541 0.000 0.937 681 L HN 0.608 nan 8.230 nan 0.000 0.450 682 D N -0.136 120.422 120.400 0.264 0.000 2.346 682 D HA 0.063 4.702 4.640 -0.002 0.000 0.206 682 D C 1.831 178.203 176.300 0.120 0.000 1.001 682 D CA 0.899 55.065 54.000 0.276 0.000 0.871 682 D CB 0.691 41.623 40.800 0.220 0.000 0.943 682 D HN 0.284 nan 8.370 nan 0.000 0.518 683 A N -0.993 121.867 122.820 0.066 0.000 2.211 683 A HA 0.215 4.534 4.320 -0.002 0.000 0.208 683 A C -0.069 177.224 177.584 -0.485 0.000 1.250 683 A CA 0.068 51.984 52.037 -0.202 0.000 0.935 683 A CB 0.430 19.290 19.000 -0.233 0.000 0.982 683 A HN 0.066 nan 8.150 nan 0.000 0.490 684 Y N -2.275 118.007 120.300 -0.031 0.000 2.545 684 Y HA 0.621 5.170 4.550 -0.002 0.000 0.348 684 Y C -0.443 175.404 175.900 -0.087 0.000 1.002 684 Y CA -1.101 56.919 58.100 -0.133 0.000 1.039 684 Y CB 2.094 40.400 38.460 -0.256 0.000 1.271 684 Y HN -0.050 nan 8.280 nan 0.000 0.467 685 V N 3.366 123.281 119.914 0.002 0.000 2.577 685 V HA 0.531 4.650 4.120 -0.002 0.000 0.303 685 V C -1.471 174.632 176.094 0.014 0.000 1.042 685 V CA -0.968 61.369 62.300 0.063 0.000 0.872 685 V CB 0.907 32.704 31.823 -0.043 0.000 0.998 685 V HN 0.608 nan 8.190 nan 0.000 0.423 686 F N 5.927 126.020 119.950 0.238 0.000 2.412 686 F HA 0.381 4.907 4.527 -0.002 0.000 0.348 686 F C 1.085 177.013 175.800 0.213 0.000 1.102 686 F CA 0.206 58.348 58.000 0.237 0.000 1.196 686 F CB 0.847 40.058 39.000 0.353 0.000 1.144 686 F HN 0.768 nan 8.300 nan 0.000 0.541 687 N N 0.165 119.076 118.700 0.351 0.000 2.322 687 N HA 0.006 4.745 4.740 -0.002 0.000 0.270 687 N C 0.819 176.603 175.510 0.457 0.000 1.286 687 N CA -0.391 52.874 53.050 0.359 0.000 0.948 687 N CB 0.455 39.151 38.487 0.348 0.000 1.164 687 N HN 0.587 nan 8.380 nan 0.000 0.551 688 T N -1.525 113.348 114.554 0.532 0.000 3.163 688 T HA -0.068 4.281 4.350 -0.002 0.000 0.260 688 T C 0.541 175.372 174.700 0.220 0.000 1.156 688 T CA 0.766 63.077 62.100 0.352 0.000 1.072 688 T CB -0.581 68.406 68.868 0.198 0.000 0.937 688 T HN 0.632 nan 8.240 nan 0.000 0.528 689 E N 0.055 120.347 120.200 0.155 0.000 2.736 689 E HA 0.586 4.935 4.350 -0.002 0.000 0.208 689 E C 0.626 177.045 176.600 -0.301 0.000 0.996 689 E CA 0.371 56.767 56.400 -0.007 0.000 1.104 689 E CB -0.340 29.372 29.700 0.020 0.000 1.111 689 E HN 0.273 nan 8.360 nan 0.000 0.455 690 A N 1.090 123.887 122.820 -0.038 0.000 2.832 690 A HA -0.211 4.108 4.320 -0.002 0.000 0.280 690 A C -0.620 176.940 177.584 -0.039 0.000 1.464 690 A CA 1.080 53.063 52.037 -0.090 0.000 0.804 690 A CB -2.250 16.392 19.000 -0.597 0.000 1.020 690 A HN 0.483 nan 8.150 nan 0.000 0.563 691 H N 0.000 119.217 119.070 0.244 0.000 2.641 691 H HA 0.397 4.952 4.556 -0.002 0.000 0.295 691 H C -2.537 172.816 175.328 0.042 0.000 1.070 691 H CA -1.760 54.358 56.048 0.118 0.000 1.257 691 H CB 0.819 30.631 29.762 0.082 0.000 1.393 691 H HN 0.414 nan 8.280 nan 0.000 0.464 692 P HA 0.112 nan 4.420 nan 0.000 0.271 692 P C -0.377 176.861 177.300 -0.103 0.000 1.220 692 P CA -0.042 62.804 63.100 -0.424 0.000 0.768 692 P CB 1.242 32.447 31.700 -0.824 0.000 0.848 693 L N 5.246 126.432 121.223 -0.063 0.000 2.381 693 L HA 0.514 4.853 4.340 -0.002 0.000 0.268 693 L C -2.192 174.620 176.870 -0.097 0.000 0.997 693 L CA -2.910 51.910 54.840 -0.033 0.000 0.818 693 L CB 2.640 44.703 42.059 0.006 0.000 1.310 693 L HN 0.187 nan 8.230 nan 0.000 0.416 694 P HA 0.137 nan 4.420 nan 0.000 0.271 694 P C -0.555 176.623 177.300 -0.203 0.000 1.216 694 P CA -0.007 62.881 63.100 -0.354 0.000 0.776 694 P CB 1.036 32.489 31.700 -0.411 0.000 0.881 695 I N 3.110 123.523 120.570 -0.261 0.000 2.496 695 I HA 0.088 4.257 4.170 -0.002 0.000 0.285 695 I C 0.763 176.866 176.117 -0.023 0.000 1.080 695 I CA -0.376 60.794 61.300 -0.217 0.000 1.404 695 I CB 0.224 38.101 38.000 -0.206 0.000 1.403 695 I HN 0.250 nan 8.210 nan 0.000 0.539 696 W N 5.366 126.569 121.300 -0.162 0.000 2.170 696 W HA 0.194 4.853 4.660 -0.002 0.000 0.336 696 W C 0.910 177.353 176.519 -0.127 0.000 1.283 696 W CA -0.983 56.285 57.345 -0.129 0.000 1.224 696 W CB -0.140 29.260 29.460 -0.100 0.000 1.132 696 W HN 0.448 nan 8.180 nan 0.000 0.571 697 T N 0.000 114.626 114.554 0.120 0.000 3.816 697 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 697 T CA 0.000 62.120 62.100 0.033 0.000 1.349 697 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 697 T HN 0.000 nan 8.240 nan 0.000 0.658