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 1fo2_1_A DATA FIRST_RESID 239 DATA SEQUENCE TQGXPVHLNY RQKGVIDVFL HAWKGYRKFA WGHDELKPVS RSFSEWFGLG DATA SEQUENCE LTLIDALDTM WILGLRKEFE EARKWVSKKL HFEKDVDVNL FESTIRILGG DATA SEQUENCE LLSAYHLSGD SLFLRKAEDF GNRLMPAFRT PSKIPYSDVN IGTGVAHPPR DATA SEQUENCE XXSDSTVAEV TSIQLEFREL SRLTGDKKFQ EAVEKVTQHI HGLSGKKDGL DATA SEQUENCE VPMFINTHSG LFTHLGVFTL GARADSYYEY LLKQWIQGGK QETQLLEDYV DATA SEQUENCE EAIEGVRTHL LRHSEPSKLT FVGELAHGRF SAKMDHLVcF LPGTLALGVY DATA SEQUENCE HGLPASHMEL AQELMETcYQ MNRQMETGLS PEIVHFNLYP QPGRRDVEVK DATA SEQUENCE PADRHNLLRP ETVESLFYLY RVTGDRKYQD WGWEILQSFS RFTRVPSGGY DATA SEQUENCE SSINNVQDPQ KPEPRDKMES FFLGETLKYL FLLFSDDPNL LSLDAYVFNT DATA SEQUENCE EAHPLPIWT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 239 T HA 0.000 nan 4.350 nan 0.000 0.228 239 T C 0.000 174.729 174.700 0.049 0.000 1.109 239 T CA 0.000 62.134 62.100 0.056 0.000 1.349 239 T CB 0.000 68.901 68.868 0.055 0.000 0.612 240 Q N 0.100 119.926 119.800 0.045 0.000 2.352 240 Q HA 0.721 5.060 4.340 -0.002 0.000 0.270 240 Q C -0.278 175.739 176.000 0.029 0.000 1.006 240 Q CA -1.182 54.642 55.803 0.036 0.000 0.880 240 Q CB 1.547 30.301 28.738 0.027 0.000 1.392 240 Q HN 0.544 nan 8.270 nan 0.000 0.401 244 V N 0.734 120.644 119.914 -0.007 0.000 2.548 244 V HA -0.196 3.923 4.120 -0.002 0.000 0.249 244 V C 2.270 178.352 176.094 -0.020 0.000 1.055 244 V CA 2.005 64.302 62.300 -0.005 0.000 1.065 244 V CB -1.022 30.825 31.823 0.039 0.000 0.681 244 V HN 0.822 nan 8.190 nan 0.000 0.462 245 H N 0.444 119.519 119.070 0.008 0.000 2.423 245 H HA -0.013 4.542 4.556 -0.002 0.000 0.297 245 H C 1.097 176.425 175.328 0.001 0.000 1.075 245 H CA 0.349 56.400 56.048 0.004 0.000 1.342 245 H CB -0.745 29.019 29.762 0.003 0.000 1.395 245 H HN 0.334 nan 8.280 nan 0.000 0.530 246 L N 3.791 124.674 121.223 -0.566 0.000 2.578 246 L HA -0.103 4.236 4.340 -0.002 0.000 0.279 246 L C 0.479 177.263 176.870 -0.142 0.000 1.227 246 L CA 0.034 54.682 54.840 -0.318 0.000 0.900 246 L CB -0.056 41.821 42.059 -0.304 0.000 1.144 246 L HN 0.407 nan 8.230 nan 0.000 0.496 247 N N 2.142 120.765 118.700 -0.128 0.000 2.399 247 N HA -0.080 4.659 4.740 -0.002 0.000 0.250 247 N C 0.643 176.063 175.510 -0.149 0.000 1.272 247 N CA -0.199 52.783 53.050 -0.113 0.000 0.928 247 N CB 0.183 38.574 38.487 -0.161 0.000 1.158 247 N HN 0.591 nan 8.380 nan 0.000 0.463 248 Y N -0.667 119.490 120.300 -0.238 0.000 2.315 248 Y HA -0.059 4.490 4.550 -0.002 0.000 0.288 248 Y C 1.733 177.400 175.900 -0.388 0.000 1.154 248 Y CA 0.907 58.854 58.100 -0.255 0.000 1.229 248 Y CB -0.132 38.181 38.460 -0.245 0.000 0.980 248 Y HN 0.415 nan 8.280 nan 0.000 0.540 249 R N 0.429 120.132 120.500 -1.327 0.000 2.090 249 R HA -0.085 4.254 4.340 -0.002 0.000 0.228 249 R C 2.356 178.340 176.300 -0.528 0.000 1.110 249 R CA 1.583 56.771 56.100 -1.521 0.000 0.973 249 R CB -0.273 28.627 30.300 -2.332 0.000 0.869 249 R HN 0.537 nan 8.270 nan 0.000 0.440 250 Q N 0.581 120.196 119.800 -0.309 0.000 2.119 250 Q HA -0.131 4.208 4.340 -0.002 0.000 0.201 250 Q C 1.853 177.941 176.000 0.147 0.000 0.972 250 Q CA 1.249 57.026 55.803 -0.043 0.000 0.847 250 Q CB 0.025 28.573 28.738 -0.317 0.000 0.903 250 Q HN 0.291 nan 8.270 nan 0.000 0.433 251 K N 0.125 120.550 120.400 0.042 0.000 2.097 251 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 251 K C 2.140 178.845 176.600 0.175 0.000 1.049 251 K CA 1.149 57.497 56.287 0.101 0.000 0.933 251 K CB -0.295 32.239 32.500 0.057 0.000 0.717 251 K HN 0.263 nan 8.250 nan 0.000 0.442 252 G N 1.047 109.968 108.800 0.203 0.000 2.418 252 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 252 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 252 G C 1.581 176.679 174.900 0.330 0.000 1.158 252 G CA 0.722 46.021 45.100 0.332 0.000 0.771 252 G HN 0.090 nan 8.290 nan 0.000 0.545 253 V N 1.213 121.350 119.914 0.371 0.000 2.343 253 V HA -0.170 3.948 4.120 -0.002 0.000 0.247 253 V C 2.789 179.061 176.094 0.296 0.000 1.051 253 V CA 1.601 64.123 62.300 0.370 0.000 1.036 253 V CB -0.394 31.715 31.823 0.477 0.000 0.654 253 V HN 0.401 nan 8.190 nan 0.000 0.451 254 I N 0.157 120.887 120.570 0.267 0.000 2.286 254 I HA -0.226 3.942 4.170 -0.002 0.000 0.248 254 I C 2.250 178.513 176.117 0.244 0.000 1.115 254 I CA 1.498 62.909 61.300 0.184 0.000 1.392 254 I CB -0.514 37.554 38.000 0.114 0.000 1.065 254 I HN 0.338 nan 8.210 nan 0.000 0.418 255 D N 0.497 121.040 120.400 0.239 0.000 2.144 255 D HA -0.126 4.513 4.640 -0.002 0.000 0.199 255 D C 2.348 178.837 176.300 0.315 0.000 0.984 255 D CA 1.125 55.273 54.000 0.246 0.000 0.834 255 D CB -0.253 40.675 40.800 0.213 0.000 0.955 255 D HN 0.177 nan 8.370 nan 0.000 0.465 256 V N 0.654 120.758 119.914 0.316 0.000 2.453 256 V HA -0.179 3.940 4.120 -0.002 0.000 0.247 256 V C 2.107 178.434 176.094 0.387 0.000 1.048 256 V CA 0.959 63.472 62.300 0.355 0.000 1.049 256 V CB -0.528 31.402 31.823 0.178 0.000 0.672 256 V HN 0.065 nan 8.190 nan 0.000 0.457 257 F N 0.425 120.480 119.950 0.174 0.000 2.102 257 F HA -0.170 4.356 4.527 -0.002 0.000 0.298 257 F C 2.091 178.048 175.800 0.262 0.000 1.105 257 F CA 1.696 59.779 58.000 0.138 0.000 1.239 257 F CB -0.127 38.865 39.000 -0.013 0.000 0.991 257 F HN 0.012 nan 8.300 nan 0.000 0.474 258 L N -0.581 120.935 121.223 0.488 0.000 2.012 258 L HA -0.287 4.052 4.340 -0.002 0.000 0.210 258 L C 2.518 179.595 176.870 0.344 0.000 1.073 258 L CA 1.900 56.992 54.840 0.420 0.000 0.748 258 L CB -1.140 41.115 42.059 0.326 0.000 0.891 258 L HN 0.245 nan 8.230 nan 0.000 0.431 259 H N 0.006 119.244 119.070 0.281 0.000 2.352 259 H HA -0.157 4.398 4.556 -0.002 0.000 0.299 259 H C 2.093 177.556 175.328 0.225 0.000 1.097 259 H CA 1.628 57.810 56.048 0.224 0.000 1.311 259 H CB 0.076 29.979 29.762 0.236 0.000 1.377 259 H HN 0.306 nan 8.280 nan 0.000 0.504 260 A N 0.629 123.657 122.820 0.347 0.000 1.873 260 A HA -0.184 4.135 4.320 -0.002 0.000 0.215 260 A C 2.497 180.161 177.584 0.134 0.000 1.186 260 A CA 1.231 53.435 52.037 0.279 0.000 0.616 260 A CB -1.522 17.722 19.000 0.406 0.000 0.823 260 A HN 0.790 nan 8.150 nan 0.000 0.442 261 W N 1.000 122.198 121.300 -0.170 0.000 2.350 261 W HA -0.195 4.464 4.660 -0.002 0.000 0.289 261 W C 2.162 178.705 176.519 0.040 0.000 1.215 261 W CA 1.890 59.188 57.345 -0.077 0.000 1.236 261 W CB -0.009 29.444 29.460 -0.013 0.000 1.130 261 W HN 0.455 nan 8.180 nan 0.000 0.541 262 K N 0.333 120.767 120.400 0.056 0.000 2.009 262 K HA -0.179 4.140 4.320 -0.002 0.000 0.210 262 K C 2.179 178.638 176.600 -0.234 0.000 1.049 262 K CA 2.181 58.406 56.287 -0.104 0.000 0.929 262 K CB -0.959 31.484 32.500 -0.096 0.000 0.714 262 K HN 0.121 nan 8.250 nan 0.000 0.440 263 G N -0.136 108.550 108.800 -0.190 0.000 2.422 263 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 263 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 263 G C 1.398 176.235 174.900 -0.104 0.000 1.146 263 G CA 0.960 45.992 45.100 -0.115 0.000 0.769 263 G HN 0.479 nan 8.290 nan 0.000 0.547 264 Y N 1.461 121.624 120.300 -0.227 0.000 2.163 264 Y HA -0.029 4.520 4.550 -0.002 0.000 0.288 264 Y C 2.992 178.703 175.900 -0.315 0.000 1.136 264 Y CA 1.640 59.574 58.100 -0.277 0.000 1.147 264 Y CB -0.142 38.038 38.460 -0.467 0.000 0.987 264 Y HN 0.071 nan 8.280 nan 0.000 0.509 265 R N 0.115 120.329 120.500 -0.477 0.000 2.096 265 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 265 R C 2.128 178.166 176.300 -0.436 0.000 1.127 265 R CA 1.825 57.657 56.100 -0.447 0.000 0.968 265 R CB -0.182 29.825 30.300 -0.489 0.000 0.861 265 R HN 0.351 nan 8.270 nan 0.000 0.440 266 K N -0.802 119.268 120.400 -0.550 0.000 2.137 266 K HA 0.012 4.331 4.320 -0.002 0.000 0.202 266 K C 1.192 177.394 176.600 -0.664 0.000 1.052 266 K CA 0.971 56.817 56.287 -0.734 0.000 0.961 266 K CB 0.238 32.036 32.500 -1.170 0.000 0.741 266 K HN 0.093 nan 8.250 nan 0.000 0.452 267 F N -1.070 118.821 119.950 -0.100 0.000 2.752 267 F HA 0.335 4.861 4.527 -0.002 0.000 0.310 267 F C 1.059 176.884 175.800 0.042 0.000 1.097 267 F CA -0.500 57.490 58.000 -0.017 0.000 1.238 267 F CB 0.682 39.673 39.000 -0.015 0.000 1.061 267 F HN -0.164 nan 8.300 nan 0.000 0.591 268 A N -0.990 121.806 122.820 -0.042 0.000 2.568 268 A HA 0.121 4.439 4.320 -0.002 0.000 0.287 268 A C -0.341 176.822 177.584 -0.702 0.000 0.967 268 A CA -0.442 51.508 52.037 -0.146 0.000 1.004 268 A CB -0.612 18.397 19.000 0.015 0.000 1.233 268 A HN 0.354 nan 8.150 nan 0.000 0.513 269 W N 0.909 121.720 121.300 -0.815 0.000 2.417 269 W HA 0.299 4.958 4.660 -0.002 0.000 0.332 269 W C 0.895 176.961 176.519 -0.755 0.000 1.413 269 W CA 2.202 58.990 57.345 -0.928 0.000 1.299 269 W CB 0.117 29.235 29.460 -0.570 0.000 1.304 269 W HN 0.972 nan 8.180 nan 0.000 0.565 270 G N 3.280 111.032 108.800 -1.748 0.000 2.205 270 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.261 270 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.261 270 G C 0.191 174.563 174.900 -0.881 0.000 0.980 270 G CA 0.286 44.477 45.100 -1.516 0.000 0.632 270 G HN 0.754 nan 8.290 nan 0.000 0.533 271 H N 0.301 119.054 119.070 -0.528 0.000 2.496 271 H HA 0.337 4.892 4.556 -0.002 0.000 0.342 271 H C 1.111 176.411 175.328 -0.046 0.000 1.170 271 H CA -0.134 55.741 56.048 -0.289 0.000 1.274 271 H CB 1.245 30.719 29.762 -0.480 0.000 1.538 271 H HN 0.032 nan 8.280 nan 0.000 0.542 272 D N 1.130 121.640 120.400 0.183 0.000 2.087 272 D HA -0.110 4.529 4.640 -0.002 0.000 0.192 272 D C -0.015 176.394 176.300 0.183 0.000 0.993 272 D CA 1.643 55.744 54.000 0.169 0.000 0.828 272 D CB 0.390 41.312 40.800 0.204 0.000 0.968 272 D HN 0.579 nan 8.370 nan 0.000 0.448 273 E N -0.688 119.645 120.200 0.221 0.000 2.340 273 E HA 0.415 4.764 4.350 -0.002 0.000 0.273 273 E C -1.046 175.690 176.600 0.226 0.000 0.891 273 E CA -0.938 55.567 56.400 0.176 0.000 0.757 273 E CB 2.703 32.452 29.700 0.083 0.000 1.231 273 E HN -0.081 nan 8.360 nan 0.000 0.439 274 L N 1.582 122.934 121.223 0.214 0.000 2.375 274 L HA 0.315 4.654 4.340 -0.002 0.000 0.271 274 L C -0.774 176.147 176.870 0.086 0.000 1.107 274 L CA -0.123 54.839 54.840 0.203 0.000 0.806 274 L CB 0.552 42.755 42.059 0.241 0.000 1.146 274 L HN 0.308 nan 8.230 nan 0.000 0.447 275 K N 6.578 127.008 120.400 0.050 0.000 2.484 275 K HA 0.307 4.626 4.320 -0.002 0.000 0.226 275 K C -2.129 174.438 176.600 -0.056 0.000 1.031 275 K CA -1.704 54.558 56.287 -0.042 0.000 1.026 275 K CB 1.194 33.629 32.500 -0.109 0.000 1.412 275 K HN 0.475 nan 8.250 nan 0.000 0.492 276 P HA -0.192 nan 4.420 nan 0.000 0.214 276 P C 1.433 178.665 177.300 -0.113 0.000 1.163 276 P CA 1.015 64.091 63.100 -0.040 0.000 0.883 276 P CB 0.337 32.015 31.700 -0.036 0.000 0.788 277 V N 1.603 121.450 119.914 -0.111 0.000 2.219 277 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 277 V C 2.700 178.686 176.094 -0.180 0.000 1.053 277 V CA 3.036 65.261 62.300 -0.124 0.000 1.009 277 V CB -1.904 29.858 31.823 -0.101 0.000 0.636 277 V HN 0.321 nan 8.190 nan 0.000 0.445 278 S N -0.412 115.171 115.700 -0.195 0.000 2.650 278 S HA 0.044 4.513 4.470 -0.002 0.000 0.219 278 S C 0.846 175.229 174.600 -0.363 0.000 0.960 278 S CA -0.033 58.025 58.200 -0.237 0.000 0.925 278 S CB -0.520 62.561 63.200 -0.198 0.000 0.775 278 S HN 0.604 nan 8.310 nan 0.000 0.525 279 R N 0.063 120.272 120.500 -0.486 0.000 3.405 279 R HA -0.148 4.191 4.340 -0.002 0.000 0.258 279 R C 0.213 176.184 176.300 -0.548 0.000 1.030 279 R CA 0.734 56.242 56.100 -0.987 0.000 0.691 279 R CB -2.614 26.659 30.300 -1.712 0.000 1.093 279 R HN 0.517 nan 8.270 nan 0.000 0.448 280 S N -0.839 114.715 115.700 -0.244 0.000 3.728 280 S HA 0.918 5.386 4.470 -0.002 0.000 0.253 280 S C -1.059 173.531 174.600 -0.018 0.000 1.032 280 S CA -0.325 57.763 58.200 -0.186 0.000 1.323 280 S CB 0.963 63.934 63.200 -0.382 0.000 1.223 280 S HN 0.347 nan 8.310 nan 0.000 0.728 281 F N 0.121 119.997 119.950 -0.123 0.000 2.817 281 F HA 0.782 5.307 4.527 -0.002 0.000 0.317 281 F C -1.009 174.723 175.800 -0.113 0.000 1.168 281 F CA -0.780 57.152 58.000 -0.114 0.000 0.911 281 F CB 0.992 39.866 39.000 -0.210 0.000 1.337 281 F HN 0.532 nan 8.300 nan 0.000 0.464 282 S N -0.329 115.514 115.700 0.238 0.000 2.564 282 S HA 0.734 5.203 4.470 -0.002 0.000 0.274 282 S C -1.799 172.965 174.600 0.274 0.000 1.124 282 S CA -0.844 57.447 58.200 0.151 0.000 0.869 282 S CB 2.528 65.743 63.200 0.025 0.000 1.105 282 S HN 0.712 nan 8.310 nan 0.000 0.472 283 E N 0.881 121.229 120.200 0.247 0.000 2.187 283 E HA 0.264 4.613 4.350 -0.002 0.000 0.268 283 E C -0.830 175.925 176.600 0.259 0.000 0.896 283 E CA -0.477 56.085 56.400 0.270 0.000 0.766 283 E CB 1.704 31.578 29.700 0.290 0.000 1.142 283 E HN 0.890 nan 8.360 nan 0.000 0.408 284 W N 3.641 124.926 121.300 -0.024 0.000 3.033 284 W HA 0.166 4.824 4.660 -0.002 0.000 0.250 284 W C 0.502 176.955 176.519 -0.110 0.000 1.105 284 W CA 0.305 57.534 57.345 -0.193 0.000 1.655 284 W CB 0.018 29.194 29.460 -0.473 0.000 1.001 284 W HN 0.475 nan 8.180 nan 0.000 0.653 285 F N 0.153 120.204 119.950 0.167 0.000 2.711 285 F HA 0.424 4.950 4.527 -0.002 0.000 0.296 285 F C 1.942 177.822 175.800 0.133 0.000 1.096 285 F CA 0.560 58.586 58.000 0.043 0.000 1.280 285 F CB -0.568 38.373 39.000 -0.097 0.000 1.060 285 F HN -0.006 nan 8.300 nan 0.000 0.608 286 G N 1.509 110.503 108.800 0.324 0.000 2.212 286 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.255 286 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.255 286 G C 0.177 175.226 174.900 0.248 0.000 1.062 286 G CA 0.319 45.576 45.100 0.261 0.000 0.815 286 G HN 0.375 nan 8.290 nan 0.000 0.497 287 L N -0.436 120.946 121.223 0.265 0.000 3.289 287 L HA 0.468 4.806 4.340 -0.002 0.000 0.291 287 L C 1.674 178.693 176.870 0.248 0.000 1.279 287 L CA -0.068 54.926 54.840 0.256 0.000 1.025 287 L CB 0.368 42.579 42.059 0.254 0.000 1.413 287 L HN 0.897 nan 8.230 nan 0.000 0.593 288 G N 1.085 109.958 108.800 0.122 0.000 2.323 288 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.292 288 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.292 288 G C 0.844 175.660 174.900 -0.139 0.000 1.040 288 G CA 0.650 45.605 45.100 -0.242 0.000 0.942 288 G HN 0.345 nan 8.290 nan 0.000 0.506 289 L N 0.156 121.387 121.223 0.013 0.000 1.991 289 L HA -0.135 4.204 4.340 -0.002 0.000 0.221 289 L C 2.946 179.802 176.870 -0.024 0.000 1.079 289 L CA 3.387 58.255 54.840 0.047 0.000 0.778 289 L CB -0.909 41.221 42.059 0.119 0.000 0.893 289 L HN 0.399 nan 8.230 nan 0.000 0.437 290 T N -0.455 114.045 114.554 -0.090 0.000 2.746 290 T HA -0.212 4.137 4.350 -0.002 0.000 0.267 290 T C 1.892 176.445 174.700 -0.246 0.000 1.039 290 T CA 1.620 63.599 62.100 -0.202 0.000 1.142 290 T CB -0.371 68.259 68.868 -0.396 0.000 0.866 290 T HN 0.385 nan 8.240 nan 0.000 0.444 291 L N 0.348 121.364 121.223 -0.344 0.000 2.017 291 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 291 L C 2.254 179.066 176.870 -0.096 0.000 1.073 291 L CA 1.506 56.232 54.840 -0.189 0.000 0.745 291 L CB -0.270 41.481 42.059 -0.513 0.000 0.894 291 L HN 0.263 nan 8.230 nan 0.000 0.432 292 I N -0.261 120.243 120.570 -0.110 0.000 2.252 292 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 292 I C 1.979 178.054 176.117 -0.069 0.000 1.102 292 I CA 1.386 62.644 61.300 -0.070 0.000 1.385 292 I CB -0.419 37.557 38.000 -0.039 0.000 1.064 292 I HN 0.293 nan 8.210 nan 0.000 0.414 293 D N 0.776 121.178 120.400 0.004 0.000 2.263 293 D HA -0.095 4.544 4.640 -0.002 0.000 0.208 293 D C 1.814 178.201 176.300 0.145 0.000 0.971 293 D CA 1.069 55.152 54.000 0.137 0.000 0.867 293 D CB 0.160 41.049 40.800 0.148 0.000 0.929 293 D HN 0.327 nan 8.370 nan 0.000 0.492 294 A N -0.745 122.096 122.820 0.035 0.000 2.348 294 A HA 0.208 4.527 4.320 -0.002 0.000 0.224 294 A C 2.005 179.562 177.584 -0.045 0.000 1.227 294 A CA -0.231 51.816 52.037 0.016 0.000 0.885 294 A CB -0.173 18.819 19.000 -0.013 0.000 0.933 294 A HN 0.186 nan 8.150 nan 0.000 0.506 295 L N 0.527 121.717 121.223 -0.054 0.000 1.970 295 L HA -0.243 4.096 4.340 -0.002 0.000 0.212 295 L C 2.507 179.453 176.870 0.125 0.000 1.071 295 L CA 1.999 56.827 54.840 -0.020 0.000 0.751 295 L CB -0.650 41.292 42.059 -0.195 0.000 0.889 295 L HN 0.588 nan 8.230 nan 0.000 0.432 296 D N -1.681 118.724 120.400 0.009 0.000 2.218 296 D HA -0.160 4.478 4.640 -0.002 0.000 0.204 296 D C 1.827 178.106 176.300 -0.034 0.000 0.976 296 D CA 1.599 55.597 54.000 -0.003 0.000 0.853 296 D CB -0.756 40.022 40.800 -0.036 0.000 0.939 296 D HN 0.208 nan 8.370 nan 0.000 0.481 297 T N 0.413 114.918 114.554 -0.082 0.000 2.777 297 T HA -0.043 4.306 4.350 -0.002 0.000 0.266 297 T C 2.072 176.497 174.700 -0.458 0.000 1.040 297 T CA 1.331 63.283 62.100 -0.246 0.000 1.141 297 T CB -0.232 68.522 68.868 -0.190 0.000 0.868 297 T HN 0.159 nan 8.240 nan 0.000 0.444 298 M N -0.149 119.203 119.600 -0.414 0.000 2.117 298 M HA -0.087 4.392 4.480 -0.002 0.000 0.262 298 M C 2.321 178.433 176.300 -0.314 0.000 1.065 298 M CA 1.549 56.543 55.300 -0.509 0.000 1.114 298 M CB -0.370 32.066 32.600 -0.273 0.000 1.361 298 M HN 0.413 nan 8.290 nan 0.000 0.408 299 W N 1.708 122.818 121.300 -0.316 0.000 2.335 299 W HA -0.200 4.459 4.660 -0.002 0.000 0.311 299 W C 1.845 178.126 176.519 -0.398 0.000 1.213 299 W CA 1.628 58.695 57.345 -0.462 0.000 1.274 299 W CB -0.465 28.623 29.460 -0.621 0.000 1.148 299 W HN 0.164 nan 8.180 nan 0.000 0.498 300 I N 0.848 121.342 120.570 -0.127 0.000 2.361 300 I HA -0.326 3.843 4.170 -0.002 0.000 0.251 300 I C 2.115 177.909 176.117 -0.538 0.000 1.133 300 I CA 0.974 62.143 61.300 -0.219 0.000 1.413 300 I CB -0.635 37.252 38.000 -0.189 0.000 1.073 300 I HN -0.114 nan 8.210 nan 0.000 0.424 301 L N 0.603 121.371 121.223 -0.758 0.000 2.599 301 L HA 0.172 4.511 4.340 -0.002 0.000 0.230 301 L C 1.510 178.062 176.870 -0.529 0.000 1.141 301 L CA 0.558 54.819 54.840 -0.965 0.000 0.877 301 L CB -0.826 40.637 42.059 -0.994 0.000 1.009 301 L HN 0.518 nan 8.230 nan 0.000 0.447 302 G N 0.790 109.311 108.800 -0.466 0.000 2.153 302 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.252 302 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.252 302 G C 0.108 174.812 174.900 -0.327 0.000 0.994 302 G CA -0.202 44.668 45.100 -0.383 0.000 0.698 302 G HN 0.186 nan 8.290 nan 0.000 0.521 303 L N 1.177 122.190 121.223 -0.349 0.000 2.480 303 L HA 0.369 4.708 4.340 -0.002 0.000 0.243 303 L C 2.033 178.815 176.870 -0.146 0.000 1.315 303 L CA -0.196 54.506 54.840 -0.229 0.000 1.231 303 L CB 0.046 41.929 42.059 -0.292 0.000 1.444 303 L HN 0.130 nan 8.230 nan 0.000 0.409 304 R N 0.581 120.972 120.500 -0.182 0.000 2.081 304 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 304 R C 1.949 178.293 176.300 0.073 0.000 1.131 304 R CA 0.918 56.949 56.100 -0.116 0.000 0.960 304 R CB -0.162 29.996 30.300 -0.237 0.000 0.856 304 R HN 0.467 nan 8.270 nan 0.000 0.436 305 K N 1.388 121.815 120.400 0.045 0.000 2.032 305 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 305 K C 1.590 178.282 176.600 0.153 0.000 1.048 305 K CA 1.836 58.176 56.287 0.089 0.000 0.927 305 K CB 0.070 32.607 32.500 0.062 0.000 0.712 305 K HN -0.008 nan 8.250 nan 0.000 0.441 306 E N 0.175 120.470 120.200 0.158 0.000 2.072 306 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 306 E C 1.634 178.399 176.600 0.275 0.000 0.985 306 E CA 1.313 57.860 56.400 0.245 0.000 0.801 306 E CB -0.354 29.426 29.700 0.133 0.000 0.750 306 E HN 0.353 nan 8.360 nan 0.000 0.452 307 F N 1.706 121.704 119.950 0.080 0.000 2.069 307 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 307 F C 2.328 178.276 175.800 0.247 0.000 1.113 307 F CA 1.899 59.987 58.000 0.147 0.000 1.214 307 F CB -0.114 38.973 39.000 0.145 0.000 0.978 307 F HN -0.034 nan 8.300 nan 0.000 0.474 308 E N 0.770 121.197 120.200 0.379 0.000 2.085 308 E HA -0.298 4.051 4.350 -0.002 0.000 0.194 308 E C 2.118 178.836 176.600 0.196 0.000 0.994 308 E CA 1.975 58.542 56.400 0.279 0.000 0.801 308 E CB -0.585 29.258 29.700 0.238 0.000 0.743 308 E HN 0.658 nan 8.360 nan 0.000 0.453 309 E N -0.689 119.642 120.200 0.218 0.000 2.106 309 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 309 E C 1.878 178.730 176.600 0.421 0.000 0.984 309 E CA 1.057 57.603 56.400 0.245 0.000 0.806 309 E CB -0.264 29.540 29.700 0.174 0.000 0.750 309 E HN 0.338 nan 8.360 nan 0.000 0.458 310 A N 1.527 124.605 122.820 0.431 0.000 1.968 310 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 310 A C 2.206 179.947 177.584 0.262 0.000 1.169 310 A CA 0.951 53.255 52.037 0.444 0.000 0.638 310 A CB -0.424 18.749 19.000 0.288 0.000 0.812 310 A HN 0.099 nan 8.150 nan 0.000 0.446 311 R N 0.511 121.063 120.500 0.086 0.000 2.115 311 R HA -0.079 4.260 4.340 -0.002 0.000 0.230 311 R C 1.982 178.340 176.300 0.098 0.000 1.111 311 R CA 1.815 57.958 56.100 0.072 0.000 0.976 311 R CB -0.413 29.903 30.300 0.027 0.000 0.870 311 R HN 0.603 nan 8.270 nan 0.000 0.445 312 K N -0.843 119.655 120.400 0.163 0.000 2.057 312 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 312 K C 1.950 178.643 176.600 0.154 0.000 1.050 312 K CA 1.520 57.888 56.287 0.136 0.000 0.935 312 K CB -0.375 32.223 32.500 0.164 0.000 0.715 312 K HN 0.198 nan 8.250 nan 0.000 0.439 313 W N 0.871 122.236 121.300 0.110 0.000 2.358 313 W HA -0.200 4.459 4.660 -0.002 0.000 0.303 313 W C 1.549 178.012 176.519 -0.093 0.000 1.208 313 W CA 1.183 58.558 57.345 0.051 0.000 1.274 313 W CB -0.198 29.304 29.460 0.069 0.000 1.138 313 W HN -0.190 nan 8.180 nan 0.000 0.515 314 V N 0.001 120.005 119.914 0.150 0.000 2.407 314 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 314 V C 2.425 178.342 176.094 -0.295 0.000 1.055 314 V CA 2.147 64.401 62.300 -0.076 0.000 1.049 314 V CB -1.210 30.706 31.823 0.154 0.000 0.662 314 V HN 0.321 nan 8.190 nan 0.000 0.455 315 S N -0.760 114.816 115.700 -0.206 0.000 2.402 315 S HA -0.137 4.332 4.470 -0.002 0.000 0.229 315 S C 1.868 176.325 174.600 -0.238 0.000 1.021 315 S CA 1.508 59.583 58.200 -0.208 0.000 0.974 315 S CB -0.017 63.103 63.200 -0.134 0.000 0.800 315 S HN 0.689 nan 8.310 nan 0.000 0.484 316 K N -0.840 119.386 120.400 -0.289 0.000 2.435 316 K HA 0.247 4.565 4.320 -0.002 0.000 0.199 316 K C 1.375 177.702 176.600 -0.455 0.000 1.153 316 K CA -0.024 56.103 56.287 -0.267 0.000 0.974 316 K CB 0.325 32.741 32.500 -0.140 0.000 0.997 316 K HN 0.072 nan 8.250 nan 0.000 0.547 317 K N 0.555 120.417 120.400 -0.895 0.000 2.370 317 K HA 0.145 4.464 4.320 -0.002 0.000 0.194 317 K C 0.354 175.966 176.600 -1.646 0.000 1.070 317 K CA -0.114 55.450 56.287 -1.205 0.000 0.998 317 K CB 0.230 31.803 32.500 -1.546 0.000 0.911 317 K HN -0.009 nan 8.250 nan 0.000 0.533 318 L N 3.947 124.187 121.223 -1.638 0.000 2.407 318 L HA 0.105 4.444 4.340 -0.002 0.000 0.282 318 L C -0.974 175.163 176.870 -1.221 0.000 1.110 318 L CA 0.337 54.404 54.840 -1.288 0.000 0.863 318 L CB -0.230 41.288 42.059 -0.902 0.000 1.207 318 L HN 0.122 nan 8.230 nan 0.000 0.454 319 H N 5.913 124.647 119.070 -0.561 0.000 2.609 319 H HA 0.230 4.785 4.556 -0.002 0.000 0.344 319 H C -0.050 175.104 175.328 -0.290 0.000 1.040 319 H CA -0.498 55.307 56.048 -0.404 0.000 1.216 319 H CB 0.993 30.624 29.762 -0.218 0.000 1.529 319 H HN 0.614 nan 8.280 nan 0.000 0.519 320 F N 0.282 120.305 119.950 0.122 0.000 2.765 320 F HA 0.056 4.582 4.527 -0.002 0.000 0.302 320 F C 0.876 176.741 175.800 0.108 0.000 1.111 320 F CA -0.090 57.991 58.000 0.135 0.000 1.359 320 F CB 0.571 39.679 39.000 0.181 0.000 1.097 320 F HN 0.316 nan 8.300 nan 0.000 0.577 321 E N 1.772 122.108 120.200 0.226 0.000 2.676 321 E HA 0.055 4.403 4.350 -0.002 0.000 0.318 321 E C -0.475 176.196 176.600 0.118 0.000 1.514 321 E CA 0.223 56.706 56.400 0.139 0.000 1.667 321 E CB -0.367 29.375 29.700 0.069 0.000 1.336 321 E HN 0.226 nan 8.360 nan 0.000 0.492 322 K N 0.532 121.023 120.400 0.152 0.000 2.316 322 K HA 0.216 4.535 4.320 -0.002 0.000 0.251 322 K C -0.749 175.923 176.600 0.120 0.000 0.934 322 K CA -1.039 55.327 56.287 0.132 0.000 0.802 322 K CB 1.611 34.207 32.500 0.160 0.000 1.171 322 K HN -0.040 nan 8.250 nan 0.000 0.426 323 D N 2.981 123.443 120.400 0.102 0.000 2.470 323 D HA 0.171 4.810 4.640 -0.002 0.000 0.226 323 D C -1.378 174.991 176.300 0.115 0.000 1.196 323 D CA -0.004 54.052 54.000 0.094 0.000 0.979 323 D CB 0.218 41.066 40.800 0.079 0.000 1.059 323 D HN 0.203 nan 8.370 nan 0.000 0.515 324 V N 3.186 123.174 119.914 0.122 0.000 2.932 324 V HA 0.302 4.421 4.120 -0.002 0.000 0.307 324 V C -1.389 174.782 176.094 0.128 0.000 1.147 324 V CA -0.925 61.465 62.300 0.150 0.000 0.951 324 V CB 2.394 34.330 31.823 0.189 0.000 1.031 324 V HN 0.251 nan 8.190 nan 0.000 0.426 325 D N 3.267 123.766 120.400 0.165 0.000 2.225 325 D HA 0.591 5.230 4.640 -0.002 0.000 0.248 325 D C -0.332 176.054 176.300 0.144 0.000 1.096 325 D CA 0.391 54.478 54.000 0.145 0.000 0.863 325 D CB 1.837 42.772 40.800 0.226 0.000 1.156 325 D HN 0.762 nan 8.370 nan 0.000 0.450 326 V N 0.788 120.694 119.914 -0.013 0.000 3.040 326 V HA 0.534 4.653 4.120 -0.002 0.000 0.312 326 V C -0.256 175.794 176.094 -0.073 0.000 1.115 326 V CA -1.136 61.064 62.300 -0.166 0.000 0.998 326 V CB 2.189 33.586 31.823 -0.710 0.000 1.042 326 V HN 0.469 nan 8.190 nan 0.000 0.433 327 N N 2.013 120.739 118.700 0.044 0.000 2.430 327 N HA 0.114 4.853 4.740 -0.002 0.000 0.265 327 N C 0.763 176.294 175.510 0.035 0.000 1.100 327 N CA -0.385 52.747 53.050 0.137 0.000 0.961 327 N CB 1.561 40.265 38.487 0.362 0.000 1.075 327 N HN 0.913 nan 8.380 nan 0.000 0.478 328 L N 6.321 127.551 121.223 0.011 0.000 2.021 328 L HA -0.176 4.163 4.340 -0.002 0.000 0.215 328 L C 1.817 178.756 176.870 0.114 0.000 1.074 328 L CA 1.893 56.730 54.840 -0.005 0.000 0.760 328 L CB -0.977 41.031 42.059 -0.085 0.000 0.889 328 L HN 0.719 nan 8.230 nan 0.000 0.433 329 F N 0.082 120.053 119.950 0.034 0.000 2.084 329 F HA -0.166 4.359 4.527 -0.002 0.000 0.296 329 F C 2.364 178.244 175.800 0.133 0.000 1.111 329 F CA 1.752 59.799 58.000 0.077 0.000 1.224 329 F CB -0.256 38.779 39.000 0.057 0.000 0.991 329 F HN 0.095 nan 8.300 nan 0.000 0.471 330 E N 0.470 120.682 120.200 0.020 0.000 2.118 330 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 330 E C 2.393 178.974 176.600 -0.032 0.000 0.992 330 E CA 1.429 57.809 56.400 -0.033 0.000 0.804 330 E CB -0.617 29.270 29.700 0.312 0.000 0.741 330 E HN 0.426 nan 8.360 nan 0.000 0.458 331 S N 0.423 116.093 115.700 -0.051 0.000 2.355 331 S HA -0.101 4.367 4.470 -0.002 0.000 0.222 331 S C 2.142 176.813 174.600 0.118 0.000 1.031 331 S CA 1.514 59.696 58.200 -0.030 0.000 0.993 331 S CB -0.368 62.817 63.200 -0.026 0.000 0.859 331 S HN 0.288 nan 8.310 nan 0.000 0.453 332 T N 3.587 118.215 114.554 0.124 0.000 2.674 332 T HA -0.058 4.291 4.350 -0.002 0.000 0.265 332 T C 1.944 176.714 174.700 0.116 0.000 1.039 332 T CA 1.627 63.842 62.100 0.191 0.000 1.150 332 T CB -0.579 68.466 68.868 0.295 0.000 0.864 332 T HN 0.639 nan 8.240 nan 0.000 0.427 333 I N -0.464 120.100 120.570 -0.010 0.000 2.394 333 I HA -0.056 4.112 4.170 -0.002 0.000 0.251 333 I C 2.404 178.613 176.117 0.154 0.000 1.136 333 I CA 1.312 62.631 61.300 0.033 0.000 1.425 333 I CB -0.327 37.560 38.000 -0.189 0.000 1.079 333 I HN 0.081 nan 8.210 nan 0.000 0.425 334 R N 0.791 121.353 120.500 0.103 0.000 2.062 334 R HA 0.173 4.512 4.340 -0.002 0.000 0.218 334 R C 2.396 178.727 176.300 0.053 0.000 1.161 334 R CA 0.711 56.916 56.100 0.175 0.000 0.994 334 R CB -0.141 30.254 30.300 0.158 0.000 0.888 334 R HN 0.251 nan 8.270 nan 0.000 0.442 335 I N 1.259 121.799 120.570 -0.049 0.000 2.141 335 I HA -0.172 3.996 4.170 -0.002 0.000 0.236 335 I C 2.444 178.445 176.117 -0.193 0.000 1.071 335 I CA 0.967 62.134 61.300 -0.222 0.000 1.345 335 I CB -1.096 36.528 38.000 -0.626 0.000 1.066 335 I HN 0.110 nan 8.210 nan 0.000 0.406 336 L N 1.603 122.778 121.223 -0.080 0.000 2.017 336 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 336 L C 2.385 179.230 176.870 -0.042 0.000 1.073 336 L CA 2.276 57.095 54.840 -0.034 0.000 0.745 336 L CB -1.371 40.702 42.059 0.023 0.000 0.894 336 L HN 0.246 nan 8.230 nan 0.000 0.432 337 G N -1.325 107.489 108.800 0.024 0.000 2.408 337 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.217 337 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.217 337 G C 1.505 176.289 174.900 -0.192 0.000 1.150 337 G CA 0.560 45.697 45.100 0.060 0.000 0.776 337 G HN 0.602 nan 8.290 nan 0.000 0.542 338 G N 0.848 109.381 108.800 -0.445 0.000 2.418 338 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.217 338 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.217 338 G C 1.794 176.428 174.900 -0.443 0.000 1.158 338 G CA 0.705 45.286 45.100 -0.865 0.000 0.771 338 G HN 0.420 nan 8.290 nan 0.000 0.545 339 L N -0.142 120.937 121.223 -0.241 0.000 2.027 339 L HA 0.052 4.391 4.340 -0.002 0.000 0.206 339 L C 2.911 179.744 176.870 -0.063 0.000 1.074 339 L CA 0.435 55.201 54.840 -0.124 0.000 0.745 339 L CB -0.444 41.614 42.059 -0.002 0.000 0.898 339 L HN 0.163 nan 8.230 nan 0.000 0.433 340 L N -0.860 120.340 121.223 -0.037 0.000 2.042 340 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 340 L C 2.749 179.710 176.870 0.152 0.000 1.076 340 L CA 1.239 56.124 54.840 0.074 0.000 0.749 340 L CB -0.535 41.577 42.059 0.089 0.000 0.893 340 L HN 0.209 nan 8.230 nan 0.000 0.432 341 S N -0.300 115.406 115.700 0.011 0.000 2.356 341 S HA -0.164 4.305 4.470 -0.002 0.000 0.223 341 S C 2.196 176.714 174.600 -0.136 0.000 1.032 341 S CA 1.193 59.380 58.200 -0.021 0.000 1.005 341 S CB -0.308 62.843 63.200 -0.081 0.000 0.867 341 S HN 0.501 nan 8.310 nan 0.000 0.449 342 A N 0.613 123.264 122.820 -0.280 0.000 1.908 342 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 342 A C 1.961 179.342 177.584 -0.339 0.000 1.181 342 A CA 1.869 53.608 52.037 -0.497 0.000 0.627 342 A CB -1.058 17.286 19.000 -1.094 0.000 0.818 342 A HN 0.669 nan 8.150 nan 0.000 0.445 343 Y N -0.138 120.048 120.300 -0.189 0.000 2.181 343 Y HA -0.285 4.264 4.550 -0.002 0.000 0.288 343 Y C 2.317 178.115 175.900 -0.170 0.000 1.146 343 Y CA 2.437 60.533 58.100 -0.007 0.000 1.164 343 Y CB -0.510 37.926 38.460 -0.040 0.000 0.982 343 Y HN 0.516 nan 8.280 nan 0.000 0.515 344 H N -0.345 118.569 119.070 -0.260 0.000 2.389 344 H HA -0.093 4.462 4.556 -0.002 0.000 0.299 344 H C 2.109 177.185 175.328 -0.420 0.000 1.081 344 H CA 2.012 57.852 56.048 -0.346 0.000 1.345 344 H CB -0.091 29.623 29.762 -0.079 0.000 1.393 344 H HN 0.333 nan 8.280 nan 0.000 0.520 345 L N -0.360 120.612 121.223 -0.418 0.000 2.131 345 L HA -0.105 4.233 4.340 -0.002 0.000 0.206 345 L C 2.433 178.511 176.870 -1.319 0.000 1.087 345 L CA 1.330 55.705 54.840 -0.774 0.000 0.767 345 L CB -0.205 41.282 42.059 -0.952 0.000 0.917 345 L HN 0.343 nan 8.230 nan 0.000 0.441 346 S N -1.160 113.759 115.700 -1.302 0.000 2.470 346 S HA 0.130 4.599 4.470 -0.002 0.000 0.222 346 S C 1.670 175.981 174.600 -0.481 0.000 1.024 346 S CA 0.493 57.922 58.200 -1.286 0.000 0.931 346 S CB 0.544 63.326 63.200 -0.696 0.000 0.791 346 S HN 0.478 nan 8.310 nan 0.000 0.513 347 G N 1.307 109.838 108.800 -0.447 0.000 2.184 347 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.264 347 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.264 347 G C -0.221 174.573 174.900 -0.176 0.000 0.975 347 G CA 0.267 45.134 45.100 -0.388 0.000 0.642 347 G HN 0.613 nan 8.290 nan 0.000 0.536 348 D N 1.189 121.590 120.400 0.001 0.000 2.338 348 D HA 0.389 5.028 4.640 -0.002 0.000 0.255 348 D C 1.952 178.369 176.300 0.195 0.000 1.237 348 D CA 0.588 54.644 54.000 0.093 0.000 0.883 348 D CB 0.754 41.615 40.800 0.102 0.000 1.087 348 D HN 0.347 nan 8.370 nan 0.000 0.485 349 S N 3.488 119.286 115.700 0.164 0.000 2.465 349 S HA -0.241 4.228 4.470 -0.002 0.000 0.241 349 S C 1.994 176.602 174.600 0.013 0.000 1.000 349 S CA 0.385 58.698 58.200 0.189 0.000 0.964 349 S CB -0.194 63.061 63.200 0.091 0.000 0.763 349 S HN 0.551 nan 8.310 nan 0.000 0.512 350 L N 0.947 122.091 121.223 -0.133 0.000 2.013 350 L HA -0.037 4.301 4.340 -0.002 0.000 0.212 350 L C 2.004 178.736 176.870 -0.229 0.000 1.073 350 L CA 1.922 56.597 54.840 -0.275 0.000 0.753 350 L CB -1.061 40.689 42.059 -0.515 0.000 0.890 350 L HN 0.261 nan 8.230 nan 0.000 0.432 351 F N -0.828 119.151 119.950 0.048 0.000 2.216 351 F HA -0.183 4.342 4.527 -0.002 0.000 0.300 351 F C 2.419 178.181 175.800 -0.062 0.000 1.085 351 F CA 1.239 59.254 58.000 0.025 0.000 1.326 351 F CB -0.838 38.215 39.000 0.088 0.000 1.027 351 F HN 0.113 nan 8.300 nan 0.000 0.497 352 L N -0.198 121.005 121.223 -0.033 0.000 2.072 352 L HA -0.139 4.200 4.340 -0.002 0.000 0.205 352 L C 2.609 179.375 176.870 -0.173 0.000 1.079 352 L CA 1.207 55.847 54.840 -0.333 0.000 0.752 352 L CB -0.278 41.293 42.059 -0.813 0.000 0.906 352 L HN 0.062 nan 8.230 nan 0.000 0.436 353 R N -0.186 120.250 120.500 -0.108 0.000 2.083 353 R HA -0.174 4.165 4.340 -0.002 0.000 0.237 353 R C 2.207 178.516 176.300 0.014 0.000 1.137 353 R CA 1.138 57.206 56.100 -0.054 0.000 0.951 353 R CB -0.275 29.996 30.300 -0.050 0.000 0.851 353 R HN 0.261 nan 8.270 nan 0.000 0.434 354 K N 0.577 121.010 120.400 0.055 0.000 2.057 354 K HA -0.054 4.265 4.320 -0.002 0.000 0.207 354 K C 2.097 178.823 176.600 0.210 0.000 1.049 354 K CA 1.388 57.798 56.287 0.206 0.000 0.931 354 K CB -0.421 32.192 32.500 0.188 0.000 0.714 354 K HN 0.170 nan 8.250 nan 0.000 0.440 355 A N 1.423 124.278 122.820 0.058 0.000 1.877 355 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 355 A C 2.213 179.714 177.584 -0.139 0.000 1.186 355 A CA 1.923 53.932 52.037 -0.047 0.000 0.620 355 A CB -0.491 18.441 19.000 -0.113 0.000 0.822 355 A HN 0.478 nan 8.150 nan 0.000 0.443 356 E N -0.411 119.703 120.200 -0.143 0.000 2.110 356 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 356 E C 1.740 178.300 176.600 -0.067 0.000 0.988 356 E CA 1.275 57.576 56.400 -0.165 0.000 0.804 356 E CB -0.153 29.502 29.700 -0.075 0.000 0.745 356 E HN 0.563 nan 8.360 nan 0.000 0.458 357 D N -0.020 120.393 120.400 0.021 0.000 2.087 357 D HA -0.223 4.416 4.640 -0.002 0.000 0.192 357 D C 1.812 178.091 176.300 -0.035 0.000 0.993 357 D CA 1.174 55.223 54.000 0.081 0.000 0.828 357 D CB -0.496 40.452 40.800 0.246 0.000 0.968 357 D HN 0.283 nan 8.370 nan 0.000 0.448 358 F N 0.786 120.509 119.950 -0.377 0.000 2.134 358 F HA -0.053 4.473 4.527 -0.002 0.000 0.299 358 F C 2.316 177.874 175.800 -0.403 0.000 1.097 358 F CA 1.888 59.475 58.000 -0.688 0.000 1.264 358 F CB -0.339 38.114 39.000 -0.912 0.000 1.001 358 F HN 0.070 nan 8.300 nan 0.000 0.479 359 G N -0.170 108.426 108.800 -0.339 0.000 2.440 359 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.218 359 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.218 359 G C 1.330 176.169 174.900 -0.102 0.000 1.154 359 G CA 1.336 46.114 45.100 -0.537 0.000 0.767 359 G HN 0.375 nan 8.290 nan 0.000 0.552 360 N N 0.064 118.800 118.700 0.060 0.000 2.166 360 N HA -0.027 4.712 4.740 -0.002 0.000 0.186 360 N C 2.235 177.775 175.510 0.050 0.000 1.019 360 N CA 0.692 53.870 53.050 0.214 0.000 0.856 360 N CB -0.142 38.444 38.487 0.165 0.000 0.993 360 N HN 0.242 nan 8.380 nan 0.000 0.426 361 R N -0.361 120.067 120.500 -0.120 0.000 2.280 361 R HA 0.048 4.386 4.340 -0.002 0.000 0.207 361 R C 0.707 176.874 176.300 -0.222 0.000 1.043 361 R CA 0.416 56.408 56.100 -0.179 0.000 1.006 361 R CB 0.057 30.192 30.300 -0.274 0.000 0.885 361 R HN 0.151 nan 8.270 nan 0.000 0.467 362 L N -0.341 120.757 121.223 -0.208 0.000 2.416 362 L HA 0.072 4.411 4.340 -0.002 0.000 0.216 362 L C 1.849 178.809 176.870 0.149 0.000 1.098 362 L CA 1.046 55.822 54.840 -0.107 0.000 0.840 362 L CB -0.161 41.861 42.059 -0.062 0.000 0.981 362 L HN 0.103 nan 8.230 nan 0.000 0.462 363 M N -0.072 119.696 119.600 0.281 0.000 2.195 363 M HA -0.145 4.334 4.480 -0.002 0.000 0.260 363 M C -0.272 176.204 176.300 0.294 0.000 1.066 363 M CA 1.691 57.237 55.300 0.410 0.000 1.089 363 M CB -2.071 30.700 32.600 0.286 0.000 1.377 363 M HN 0.062 nan 8.290 nan 0.000 0.411 364 P HA -0.101 nan 4.420 nan 0.000 0.218 364 P C 1.216 178.571 177.300 0.092 0.000 1.146 364 P CA 1.732 64.894 63.100 0.104 0.000 0.813 364 P CB -0.227 31.507 31.700 0.056 0.000 0.778 365 A N -1.522 121.291 122.820 -0.012 0.000 2.076 365 A HA -0.166 4.152 4.320 -0.002 0.000 0.220 365 A C 1.569 178.963 177.584 -0.318 0.000 1.160 365 A CA 1.323 53.258 52.037 -0.169 0.000 0.653 365 A CB -1.678 17.085 19.000 -0.395 0.000 0.801 365 A HN 0.180 nan 8.150 nan 0.000 0.455 366 F N -0.775 119.152 119.950 -0.038 0.000 2.797 366 F HA 0.171 4.696 4.527 -0.002 0.000 0.302 366 F C 1.088 176.823 175.800 -0.108 0.000 1.130 366 F CA 0.105 58.045 58.000 -0.100 0.000 1.387 366 F CB 0.064 39.014 39.000 -0.084 0.000 1.107 366 F HN -0.059 nan 8.300 nan 0.000 0.577 367 R N 1.490 122.038 120.500 0.081 0.000 3.206 367 R HA 0.158 4.497 4.340 -0.002 0.000 0.209 367 R C 0.002 176.287 176.300 -0.025 0.000 1.632 367 R CA 0.136 56.274 56.100 0.062 0.000 1.234 367 R CB -0.600 29.771 30.300 0.118 0.000 1.270 367 R HN 0.139 nan 8.270 nan 0.000 0.665 368 T N -2.310 112.176 114.554 -0.114 0.000 2.864 368 T HA 0.386 4.735 4.350 -0.002 0.000 0.299 368 T C -2.112 172.554 174.700 -0.056 0.000 1.166 368 T CA -2.097 59.895 62.100 -0.180 0.000 1.007 368 T CB 2.152 70.726 68.868 -0.490 0.000 1.219 368 T HN -0.057 nan 8.240 nan 0.000 0.506 369 P HA -0.126 nan 4.420 nan 0.000 0.215 369 P C 1.705 178.983 177.300 -0.037 0.000 1.157 369 P CA 1.718 64.827 63.100 0.015 0.000 0.874 369 P CB -0.009 31.729 31.700 0.063 0.000 0.790 370 S N -2.614 113.040 115.700 -0.078 0.000 2.528 370 S HA 0.087 4.556 4.470 -0.002 0.000 0.219 370 S C 0.949 175.422 174.600 -0.211 0.000 0.985 370 S CA 0.338 58.439 58.200 -0.166 0.000 0.914 370 S CB -0.460 62.613 63.200 -0.212 0.000 0.776 370 S HN -0.051 nan 8.310 nan 0.000 0.526 371 K N -0.496 119.818 120.400 -0.144 0.000 3.548 371 K HA -0.090 4.228 4.320 -0.002 0.000 0.296 371 K C -0.388 176.175 176.600 -0.062 0.000 1.324 371 K CA 0.648 56.885 56.287 -0.082 0.000 0.976 371 K CB -2.151 30.301 32.500 -0.080 0.000 1.294 371 K HN 0.439 nan 8.250 nan 0.000 0.464 372 I N 3.999 124.470 120.570 -0.165 0.000 2.471 372 I HA 0.095 4.264 4.170 -0.002 0.000 0.286 372 I C -1.479 174.509 176.117 -0.214 0.000 1.079 372 I CA -2.036 59.179 61.300 -0.142 0.000 1.398 372 I CB 0.132 38.032 38.000 -0.167 0.000 1.403 372 I HN -0.087 nan 8.210 nan 0.000 0.530 373 P HA 0.023 nan 4.420 nan 0.000 0.269 373 P C -0.643 176.462 177.300 -0.325 0.000 1.209 373 P CA 0.073 62.907 63.100 -0.443 0.000 0.776 373 P CB 0.468 31.672 31.700 -0.828 0.000 0.876 374 Y N 0.416 120.569 120.300 -0.244 0.000 2.426 374 Y HA -0.045 4.504 4.550 -0.002 0.000 0.344 374 Y C 2.474 178.266 175.900 -0.180 0.000 1.256 374 Y CA 0.173 58.167 58.100 -0.177 0.000 1.451 374 Y CB 0.477 38.844 38.460 -0.155 0.000 1.342 374 Y HN 0.397 nan 8.280 nan 0.000 0.600 375 S N 0.060 115.811 115.700 0.086 0.000 2.368 375 S HA -0.103 4.365 4.470 -0.002 0.000 0.224 375 S C -0.162 174.423 174.600 -0.024 0.000 1.029 375 S CA 1.261 59.481 58.200 0.033 0.000 0.988 375 S CB -0.232 63.017 63.200 0.082 0.000 0.838 375 S HN 0.717 nan 8.310 nan 0.000 0.462 376 D N -0.823 119.492 120.400 -0.142 0.000 2.374 376 D HA 0.658 5.297 4.640 -0.002 0.000 0.239 376 D C -1.343 174.741 176.300 -0.361 0.000 0.991 376 D CA -0.398 53.444 54.000 -0.263 0.000 0.960 376 D CB 2.090 42.660 40.800 -0.385 0.000 1.284 376 D HN 0.087 nan 8.370 nan 0.000 0.512 377 V N 0.755 120.505 119.914 -0.272 0.000 2.852 377 V HA 0.327 4.446 4.120 -0.002 0.000 0.300 377 V C -1.704 174.314 176.094 -0.127 0.000 1.205 377 V CA -0.766 61.413 62.300 -0.202 0.000 0.940 377 V CB 1.917 33.643 31.823 -0.162 0.000 1.047 377 V HN 0.635 nan 8.190 nan 0.000 0.429 378 N N 5.030 123.698 118.700 -0.055 0.000 2.415 378 N HA 0.307 5.046 4.740 -0.002 0.000 0.246 378 N C 1.492 176.988 175.510 -0.024 0.000 1.078 378 N CA 0.039 53.090 53.050 0.002 0.000 0.942 378 N CB 0.898 39.420 38.487 0.058 0.000 1.140 378 N HN 0.779 nan 8.380 nan 0.000 0.501 379 I N 0.997 121.538 120.570 -0.049 0.000 2.423 379 I HA -0.039 4.130 4.170 -0.002 0.000 0.254 379 I C 1.651 177.773 176.117 0.008 0.000 1.151 379 I CA 1.362 62.618 61.300 -0.073 0.000 1.421 379 I CB -0.302 37.646 38.000 -0.087 0.000 1.079 379 I HN 0.481 nan 8.210 nan 0.000 0.431 380 G N 1.280 110.109 108.800 0.050 0.000 2.411 380 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.213 380 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.213 380 G C 1.735 176.664 174.900 0.049 0.000 1.166 380 G CA 1.103 46.242 45.100 0.066 0.000 0.802 380 G HN 0.525 nan 8.290 nan 0.000 0.533 381 T N -2.955 111.626 114.554 0.044 0.000 3.035 381 T HA 0.351 4.700 4.350 -0.002 0.000 0.259 381 T C 1.948 176.668 174.700 0.033 0.000 1.078 381 T CA 1.197 63.321 62.100 0.040 0.000 1.132 381 T CB 0.044 68.939 68.868 0.045 0.000 0.900 381 T HN 1.387 nan 8.240 nan 0.000 0.480 382 G N 0.492 109.306 108.800 0.024 0.000 2.141 382 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.231 382 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.231 382 G C 0.054 174.971 174.900 0.029 0.000 0.984 382 G CA 0.011 45.123 45.100 0.020 0.000 0.660 382 G HN 1.045 nan 8.290 nan 0.000 0.525 383 V N 0.657 120.592 119.914 0.034 0.000 2.398 383 V HA 0.874 4.993 4.120 -0.002 0.000 0.286 383 V C 0.473 176.583 176.094 0.027 0.000 1.026 383 V CA 0.346 62.673 62.300 0.045 0.000 0.868 383 V CB 1.240 33.098 31.823 0.057 0.000 0.982 383 V HN 1.455 nan 8.190 nan 0.000 0.443 384 A N 5.441 128.265 122.820 0.006 0.000 2.269 384 A HA 1.020 5.339 4.320 -0.002 0.000 0.327 384 A C -0.612 176.800 177.584 -0.288 0.000 1.112 384 A CA 0.037 52.012 52.037 -0.102 0.000 0.865 384 A CB 1.005 20.052 19.000 0.077 0.000 1.227 384 A HN 1.745 nan 8.150 nan 0.000 0.498 385 H N -3.229 115.591 119.070 -0.417 0.000 2.969 385 H HA 0.587 5.142 4.556 -0.002 0.000 0.304 385 H C -3.503 171.603 175.328 -0.371 0.000 1.400 385 H CA -1.672 53.955 56.048 -0.702 0.000 1.182 385 H CB 0.111 29.666 29.762 -0.345 0.000 1.865 385 H HN 0.368 nan 8.280 nan 0.000 0.512 386 P HA 0.161 nan 4.420 nan 0.000 0.273 386 P C -2.372 175.052 177.300 0.206 0.000 1.250 386 P CA -1.018 62.150 63.100 0.113 0.000 0.793 386 P CB 0.071 31.833 31.700 0.103 0.000 1.011 387 P HA 0.012 nan 4.420 nan 0.000 0.271 387 P C 0.061 177.442 177.300 0.135 0.000 1.244 387 P CA -0.145 63.056 63.100 0.168 0.000 0.793 387 P CB 0.343 32.131 31.700 0.146 0.000 0.984 392 D N 1.174 121.594 120.400 0.034 0.000 2.494 392 D HA 0.826 5.465 4.640 -0.002 0.000 0.259 392 D C -0.839 175.547 176.300 0.143 0.000 1.109 392 D CA -0.282 53.765 54.000 0.078 0.000 1.040 392 D CB 1.750 42.604 40.800 0.091 0.000 1.175 392 D HN 0.378 nan 8.370 nan 0.000 0.584 393 S N -0.841 114.954 115.700 0.159 0.000 2.532 393 S HA 0.536 5.005 4.470 -0.002 0.000 0.301 393 S C -0.368 174.308 174.600 0.128 0.000 1.083 393 S CA -0.785 57.487 58.200 0.119 0.000 1.025 393 S CB 1.541 64.755 63.200 0.024 0.000 1.056 393 S HN 0.485 nan 8.310 nan 0.000 0.494 394 T N -0.100 114.444 114.554 -0.017 0.000 2.856 394 T HA 0.339 4.688 4.350 -0.002 0.000 0.292 394 T C 1.387 175.943 174.700 -0.240 0.000 0.980 394 T CA -0.741 61.184 62.100 -0.292 0.000 1.091 394 T CB 0.745 69.360 68.868 -0.421 0.000 0.936 394 T HN 0.211 nan 8.240 nan 0.000 0.503 395 V N 3.260 123.012 119.914 -0.270 0.000 2.282 395 V HA -0.198 3.921 4.120 -0.002 0.000 0.249 395 V C 3.058 179.036 176.094 -0.194 0.000 1.057 395 V CA 2.493 64.686 62.300 -0.179 0.000 1.032 395 V CB -1.582 30.104 31.823 -0.228 0.000 0.645 395 V HN 1.099 nan 8.190 nan 0.000 0.447 396 A N -0.651 122.004 122.820 -0.275 0.000 1.883 396 A HA -0.277 4.042 4.320 -0.002 0.000 0.217 396 A C 2.185 179.548 177.584 -0.369 0.000 1.186 396 A CA 2.022 53.894 52.037 -0.275 0.000 0.624 396 A CB -0.574 18.215 19.000 -0.352 0.000 0.822 396 A HN 0.618 nan 8.150 nan 0.000 0.444 397 E N -0.501 119.402 120.200 -0.496 0.000 2.097 397 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 397 E C 1.930 178.481 176.600 -0.081 0.000 1.000 397 E CA 1.878 58.001 56.400 -0.462 0.000 0.804 397 E CB -0.308 29.205 29.700 -0.312 0.000 0.740 397 E HN 0.673 nan 8.360 nan 0.000 0.454 398 V N -1.421 118.455 119.914 -0.063 0.000 3.541 398 V HA 0.039 4.158 4.120 -0.002 0.000 0.267 398 V C 1.729 177.871 176.094 0.079 0.000 1.213 398 V CA 1.376 63.681 62.300 0.009 0.000 1.149 398 V CB -0.054 31.763 31.823 -0.010 0.000 0.822 398 V HN 0.240 nan 8.190 nan 0.000 0.462 399 T N -3.937 110.665 114.554 0.080 0.000 3.085 399 T HA 0.271 4.620 4.350 -0.002 0.000 0.264 399 T C 0.933 175.721 174.700 0.146 0.000 1.019 399 T CA 0.580 62.784 62.100 0.174 0.000 0.910 399 T CB 0.081 69.136 68.868 0.312 0.000 1.059 399 T HN 0.373 nan 8.240 nan 0.000 0.542 400 S N 1.585 117.318 115.700 0.055 0.000 2.581 400 S HA 0.420 4.888 4.470 -0.002 0.000 0.245 400 S C 0.818 175.485 174.600 0.112 0.000 1.115 400 S CA -0.673 57.398 58.200 -0.215 0.000 1.093 400 S CB -0.422 62.696 63.200 -0.136 0.000 0.853 400 S HN 0.744 nan 8.310 nan 0.000 0.479 401 I N -3.296 117.479 120.570 0.341 0.000 4.310 401 I HA 0.364 4.533 4.170 -0.002 0.000 0.328 401 I C 1.221 177.617 176.117 0.465 0.000 1.406 401 I CA -0.259 61.288 61.300 0.410 0.000 1.174 401 I CB 0.253 38.412 38.000 0.265 0.000 1.279 401 I HN -0.093 nan 8.210 nan 0.000 0.471 402 Q N 1.814 121.899 119.800 0.475 0.000 2.046 402 Q HA 0.065 4.404 4.340 -0.002 0.000 0.200 402 Q C 2.192 178.346 176.000 0.256 0.000 0.975 402 Q CA 1.955 57.957 55.803 0.332 0.000 0.836 402 Q CB -0.287 28.607 28.738 0.261 0.000 0.896 402 Q HN 0.555 nan 8.270 nan 0.000 0.428 403 L N 0.327 121.620 121.223 0.116 0.000 2.013 403 L HA -0.272 4.067 4.340 -0.002 0.000 0.212 403 L C 2.110 179.063 176.870 0.138 0.000 1.073 403 L CA 1.526 56.343 54.840 -0.039 0.000 0.753 403 L CB -0.510 41.373 42.059 -0.293 0.000 0.890 403 L HN 0.231 nan 8.230 nan 0.000 0.432 404 E N -0.151 120.198 120.200 0.248 0.000 2.031 404 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 404 E C 1.991 178.691 176.600 0.168 0.000 0.994 404 E CA 1.480 58.008 56.400 0.213 0.000 0.800 404 E CB -0.401 29.450 29.700 0.252 0.000 0.752 404 E HN 0.309 nan 8.360 nan 0.000 0.447 405 F N 0.585 120.615 119.950 0.133 0.000 2.171 405 F HA -0.106 4.420 4.527 -0.002 0.000 0.300 405 F C 2.402 178.306 175.800 0.174 0.000 1.090 405 F CA 1.082 59.158 58.000 0.126 0.000 1.293 405 F CB -0.005 39.102 39.000 0.179 0.000 1.013 405 F HN -0.128 nan 8.300 nan 0.000 0.486 406 R N -0.020 120.708 120.500 0.379 0.000 2.073 406 R HA -0.205 4.133 4.340 -0.002 0.000 0.234 406 R C 2.108 178.665 176.300 0.428 0.000 1.134 406 R CA 1.727 58.072 56.100 0.409 0.000 0.952 406 R CB -0.436 30.116 30.300 0.420 0.000 0.850 406 R HN 0.111 nan 8.270 nan 0.000 0.433 407 E N 0.774 121.206 120.200 0.386 0.000 2.077 407 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 407 E C 1.703 178.394 176.600 0.150 0.000 0.989 407 E CA 1.015 57.622 56.400 0.345 0.000 0.800 407 E CB -0.248 29.623 29.700 0.285 0.000 0.746 407 E HN 0.167 nan 8.360 nan 0.000 0.452 408 L N 0.027 121.268 121.223 0.029 0.000 2.083 408 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 408 L C 2.220 179.091 176.870 0.002 0.000 1.083 408 L CA 1.834 56.595 54.840 -0.131 0.000 0.752 408 L CB -0.712 41.054 42.059 -0.489 0.000 0.899 408 L HN 0.059 nan 8.230 nan 0.000 0.433 409 S N -0.756 115.029 115.700 0.142 0.000 2.368 409 S HA -0.170 4.299 4.470 -0.002 0.000 0.224 409 S C 2.081 176.701 174.600 0.034 0.000 1.029 409 S CA 1.257 59.569 58.200 0.187 0.000 0.988 409 S CB -0.286 63.031 63.200 0.194 0.000 0.838 409 S HN 0.463 nan 8.310 nan 0.000 0.462 410 R N 0.796 121.275 120.500 -0.035 0.000 2.083 410 R HA -0.037 4.302 4.340 -0.002 0.000 0.237 410 R C 2.045 178.288 176.300 -0.095 0.000 1.137 410 R CA 1.299 57.295 56.100 -0.174 0.000 0.951 410 R CB -0.334 29.752 30.300 -0.356 0.000 0.851 410 R HN 0.358 nan 8.270 nan 0.000 0.434 411 L N -0.241 120.960 121.223 -0.038 0.000 2.156 411 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 411 L C 2.372 179.203 176.870 -0.065 0.000 1.095 411 L CA 1.592 56.404 54.840 -0.048 0.000 0.770 411 L CB -0.306 41.701 42.059 -0.087 0.000 0.914 411 L HN 0.426 nan 8.230 nan 0.000 0.439 412 T N -4.866 109.668 114.554 -0.035 0.000 3.037 412 T HA 0.249 4.597 4.350 -0.002 0.000 0.252 412 T C 1.572 176.274 174.700 0.004 0.000 1.073 412 T CA 0.565 62.660 62.100 -0.008 0.000 1.091 412 T CB 0.752 69.655 68.868 0.059 0.000 0.935 412 T HN 0.396 nan 8.240 nan 0.000 0.488 413 G N 1.483 110.282 108.800 -0.001 0.000 2.199 413 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.254 413 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.254 413 G C -0.120 174.775 174.900 -0.009 0.000 0.982 413 G CA 0.138 45.226 45.100 -0.019 0.000 0.632 413 G HN 0.703 nan 8.290 nan 0.000 0.529 414 D N 0.891 121.309 120.400 0.031 0.000 2.374 414 D HA 0.401 5.040 4.640 -0.002 0.000 0.240 414 D C 1.485 177.760 176.300 -0.041 0.000 1.229 414 D CA -0.236 53.751 54.000 -0.022 0.000 0.895 414 D CB 0.437 41.239 40.800 0.003 0.000 1.046 414 D HN 0.392 nan 8.370 nan 0.000 0.498 415 K N 2.648 123.000 120.400 -0.081 0.000 2.439 415 K HA -0.094 4.225 4.320 -0.002 0.000 0.197 415 K C 1.893 178.423 176.600 -0.116 0.000 1.041 415 K CA 0.453 56.704 56.287 -0.061 0.000 0.970 415 K CB 0.274 32.742 32.500 -0.053 0.000 0.773 415 K HN 0.442 nan 8.250 nan 0.000 0.479 416 K N 0.593 120.824 120.400 -0.280 0.000 2.147 416 K HA -0.147 4.172 4.320 -0.002 0.000 0.205 416 K C 1.511 177.957 176.600 -0.256 0.000 1.049 416 K CA 1.394 57.484 56.287 -0.327 0.000 0.936 416 K CB -0.394 31.837 32.500 -0.448 0.000 0.722 416 K HN 0.045 nan 8.250 nan 0.000 0.446 417 F N 2.055 122.034 119.950 0.047 0.000 2.075 417 F HA -0.159 4.367 4.527 -0.002 0.000 0.297 417 F C 3.115 179.029 175.800 0.191 0.000 1.113 417 F CA 1.460 59.588 58.000 0.213 0.000 1.218 417 F CB -0.512 38.571 39.000 0.138 0.000 0.984 417 F HN 0.117 nan 8.300 nan 0.000 0.472 418 Q N 0.743 120.729 119.800 0.312 0.000 2.084 418 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 418 Q C 2.000 178.049 176.000 0.082 0.000 0.978 418 Q CA 1.884 57.818 55.803 0.217 0.000 0.844 418 Q CB -0.127 28.724 28.738 0.188 0.000 0.898 418 Q HN 0.509 nan 8.270 nan 0.000 0.426 419 E N 0.104 120.308 120.200 0.007 0.000 2.077 419 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 419 E C 1.967 178.491 176.600 -0.127 0.000 0.989 419 E CA 0.945 57.315 56.400 -0.051 0.000 0.800 419 E CB -0.186 29.472 29.700 -0.070 0.000 0.746 419 E HN 0.471 nan 8.360 nan 0.000 0.452 420 A N 1.158 123.820 122.820 -0.263 0.000 1.858 420 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 420 A C 2.532 179.846 177.584 -0.450 0.000 1.190 420 A CA 1.300 53.014 52.037 -0.540 0.000 0.617 420 A CB -0.860 17.432 19.000 -1.180 0.000 0.827 420 A HN 0.147 nan 8.150 nan 0.000 0.443 421 V N 0.289 119.986 119.914 -0.361 0.000 2.407 421 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 421 V C 2.412 178.512 176.094 0.010 0.000 1.055 421 V CA 2.363 64.587 62.300 -0.127 0.000 1.049 421 V CB -0.657 31.150 31.823 -0.027 0.000 0.662 421 V HN 0.663 nan 8.190 nan 0.000 0.455 422 E N -0.350 119.860 120.200 0.017 0.000 2.152 422 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 422 E C 2.145 178.772 176.600 0.045 0.000 0.983 422 E CA 0.967 57.398 56.400 0.053 0.000 0.818 422 E CB -0.085 29.651 29.700 0.059 0.000 0.758 422 E HN 0.423 nan 8.360 nan 0.000 0.467 423 K N 1.464 121.870 120.400 0.010 0.000 2.057 423 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 423 K C 1.886 178.526 176.600 0.067 0.000 1.049 423 K CA 1.118 57.418 56.287 0.021 0.000 0.931 423 K CB -0.458 32.026 32.500 -0.025 0.000 0.714 423 K HN -0.062 nan 8.250 nan 0.000 0.440 424 V N 0.706 120.661 119.914 0.067 0.000 2.295 424 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 424 V C 2.156 178.343 176.094 0.154 0.000 1.049 424 V CA 2.407 64.772 62.300 0.108 0.000 1.024 424 V CB -0.847 31.050 31.823 0.123 0.000 0.648 424 V HN 0.490 nan 8.190 nan 0.000 0.447 425 T N -0.835 113.806 114.554 0.146 0.000 2.720 425 T HA -0.278 4.071 4.350 -0.002 0.000 0.268 425 T C 1.966 176.770 174.700 0.173 0.000 1.037 425 T CA 1.927 64.130 62.100 0.171 0.000 1.144 425 T CB -0.262 68.693 68.868 0.145 0.000 0.864 425 T HN 0.393 nan 8.240 nan 0.000 0.444 426 Q N 0.530 120.411 119.800 0.134 0.000 2.119 426 Q HA -0.122 4.216 4.340 -0.002 0.000 0.201 426 Q C 2.002 178.103 176.000 0.169 0.000 0.972 426 Q CA 1.583 57.458 55.803 0.121 0.000 0.847 426 Q CB -0.572 28.210 28.738 0.073 0.000 0.903 426 Q HN 0.718 nan 8.270 nan 0.000 0.433 427 H N -0.400 118.706 119.070 0.060 0.000 2.357 427 H HA -0.060 4.495 4.556 -0.002 0.000 0.301 427 H C 1.625 176.955 175.328 0.003 0.000 1.082 427 H CA 1.513 57.573 56.048 0.020 0.000 1.342 427 H CB 0.228 29.980 29.762 -0.018 0.000 1.389 427 H HN 0.251 nan 8.280 nan 0.000 0.511 428 I N 1.051 121.659 120.570 0.064 0.000 2.361 428 I HA -0.266 3.903 4.170 -0.002 0.000 0.251 428 I C 2.612 178.766 176.117 0.061 0.000 1.133 428 I CA 1.127 62.426 61.300 -0.002 0.000 1.413 428 I CB -1.363 36.728 38.000 0.152 0.000 1.073 428 I HN 0.483 nan 8.210 nan 0.000 0.424 429 H N 1.338 120.433 119.070 0.043 0.000 2.319 429 H HA -0.149 4.406 4.556 -0.002 0.000 0.299 429 H C 2.110 177.448 175.328 0.017 0.000 1.092 429 H CA 2.133 58.220 56.048 0.065 0.000 1.302 429 H CB 0.068 29.870 29.762 0.068 0.000 1.373 429 H HN 0.308 nan 8.280 nan 0.000 0.497 430 G N 1.030 109.812 108.800 -0.031 0.000 2.551 430 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.216 430 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.216 430 G C 0.650 175.456 174.900 -0.157 0.000 1.137 430 G CA -0.255 44.780 45.100 -0.109 0.000 0.798 430 G HN 0.253 nan 8.290 nan 0.000 0.536 431 L N 2.912 123.983 121.223 -0.253 0.000 2.640 431 L HA 0.176 4.515 4.340 -0.002 0.000 0.280 431 L C 1.096 177.934 176.870 -0.054 0.000 1.229 431 L CA -0.182 54.479 54.840 -0.298 0.000 0.919 431 L CB 0.468 42.145 42.059 -0.637 0.000 1.168 431 L HN 0.222 nan 8.230 nan 0.000 0.496 432 S N 2.462 118.158 115.700 -0.007 0.000 2.652 432 S HA 0.795 5.264 4.470 -0.002 0.000 0.270 432 S C 0.804 175.547 174.600 0.239 0.000 1.243 432 S CA -0.118 58.137 58.200 0.092 0.000 0.999 432 S CB 1.646 64.876 63.200 0.050 0.000 0.973 432 S HN 1.365 nan 8.310 nan 0.000 0.544 433 G N 0.335 109.266 108.800 0.218 0.000 2.205 433 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.180 433 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.180 433 G C -0.239 174.775 174.900 0.191 0.000 1.004 433 G CA -0.359 44.888 45.100 0.245 0.000 0.670 433 G HN 0.768 nan 8.290 nan 0.000 0.496 434 K N 0.298 120.796 120.400 0.163 0.000 2.098 434 K HA 0.549 4.868 4.320 -0.002 0.000 0.257 434 K C -0.005 176.599 176.600 0.006 0.000 0.999 434 K CA -0.464 55.888 56.287 0.108 0.000 0.924 434 K CB 1.238 33.788 32.500 0.084 0.000 1.028 434 K HN 0.071 nan 8.250 nan 0.000 0.466 435 K N 2.466 122.735 120.400 -0.220 0.000 2.473 435 K HA 0.023 4.342 4.320 -0.002 0.000 0.246 435 K C -1.052 175.314 176.600 -0.389 0.000 1.011 435 K CA -0.135 55.865 56.287 -0.479 0.000 0.984 435 K CB 0.340 32.165 32.500 -1.125 0.000 1.250 435 K HN 0.564 nan 8.250 nan 0.000 0.454 436 D N 3.512 123.814 120.400 -0.164 0.000 2.708 436 D HA -0.209 4.430 4.640 -0.002 0.000 0.236 436 D C 0.667 176.953 176.300 -0.023 0.000 1.146 436 D CA 1.739 55.707 54.000 -0.053 0.000 0.662 436 D CB -0.853 39.972 40.800 0.042 0.000 1.059 436 D HN 1.093 nan 8.370 nan 0.000 0.428 437 G N -1.246 107.560 108.800 0.010 0.000 2.254 437 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.225 437 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.225 437 G C 0.426 175.454 174.900 0.214 0.000 1.003 437 G CA 0.116 45.285 45.100 0.114 0.000 0.622 437 G HN 0.434 nan 8.290 nan 0.000 0.507 438 L N 2.226 123.500 121.223 0.085 0.000 2.410 438 L HA 0.521 4.860 4.340 -0.002 0.000 0.273 438 L C 1.190 178.206 176.870 0.242 0.000 1.144 438 L CA -0.598 54.364 54.840 0.203 0.000 0.863 438 L CB 1.132 43.111 42.059 -0.132 0.000 1.140 438 L HN 0.304 nan 8.230 nan 0.000 0.463 439 V N 1.925 121.930 119.914 0.152 0.000 2.716 439 V HA 0.618 4.737 4.120 -0.002 0.000 0.304 439 V C -2.386 173.462 176.094 -0.410 0.000 1.053 439 V CA -2.215 59.881 62.300 -0.340 0.000 0.984 439 V CB 1.161 32.532 31.823 -0.753 0.000 1.021 439 V HN 0.505 nan 8.190 nan 0.000 0.467 440 P HA 0.401 nan 4.420 nan 0.000 0.275 440 P C 0.693 177.665 177.300 -0.547 0.000 1.266 440 P CA -0.428 62.215 63.100 -0.761 0.000 0.793 440 P CB 0.479 31.753 31.700 -0.711 0.000 1.074 441 M N -1.073 118.259 119.600 -0.446 0.000 2.419 441 M HA 0.101 4.580 4.480 -0.002 0.000 0.264 441 M C -0.156 175.629 176.300 -0.858 0.000 1.082 441 M CA 1.461 56.394 55.300 -0.612 0.000 1.119 441 M CB -0.120 32.077 32.600 -0.671 0.000 1.398 441 M HN 0.244 nan 8.290 nan 0.000 0.453 442 F N -0.647 119.170 119.950 -0.223 0.000 2.620 442 F HA 0.662 5.188 4.527 -0.002 0.000 0.320 442 F C -0.589 175.258 175.800 0.079 0.000 1.069 442 F CA -1.237 56.684 58.000 -0.130 0.000 0.953 442 F CB 1.825 40.656 39.000 -0.282 0.000 1.322 442 F HN -0.265 nan 8.300 nan 0.000 0.479 443 I N 1.637 122.376 120.570 0.283 0.000 2.644 443 I HA 0.371 4.540 4.170 -0.002 0.000 0.291 443 I C -1.542 174.644 176.117 0.116 0.000 1.180 443 I CA -0.582 60.844 61.300 0.210 0.000 1.040 443 I CB 1.698 39.781 38.000 0.138 0.000 1.255 443 I HN 0.649 nan 8.210 nan 0.000 0.422 444 N N 3.741 122.492 118.700 0.084 0.000 2.470 444 N HA 0.124 4.863 4.740 -0.002 0.000 0.268 444 N C 1.166 176.645 175.510 -0.052 0.000 1.136 444 N CA 0.508 53.575 53.050 0.029 0.000 0.961 444 N CB 1.219 39.739 38.487 0.056 0.000 1.067 444 N HN 0.678 nan 8.380 nan 0.000 0.468 445 T N 0.678 115.140 114.554 -0.154 0.000 2.995 445 T HA -0.095 4.254 4.350 -0.002 0.000 0.269 445 T C 1.135 175.696 174.700 -0.232 0.000 1.091 445 T CA 1.093 63.029 62.100 -0.274 0.000 1.128 445 T CB -0.253 68.344 68.868 -0.452 0.000 0.891 445 T HN 0.522 nan 8.240 nan 0.000 0.492 446 H N 1.530 120.580 119.070 -0.035 0.000 2.399 446 H HA 0.242 4.797 4.556 -0.002 0.000 0.300 446 H C 2.726 178.039 175.328 -0.026 0.000 1.048 446 H CA 1.447 57.481 56.048 -0.025 0.000 1.370 446 H CB -0.186 29.590 29.762 0.023 0.000 1.428 446 H HN 0.628 nan 8.280 nan 0.000 0.534 447 S N -0.896 114.866 115.700 0.104 0.000 2.517 447 S HA 0.183 4.652 4.470 -0.002 0.000 0.214 447 S C 1.718 176.338 174.600 0.033 0.000 0.991 447 S CA 0.472 58.710 58.200 0.063 0.000 0.906 447 S CB 0.269 63.511 63.200 0.070 0.000 0.789 447 S HN 0.533 nan 8.310 nan 0.000 0.513 448 G N 1.265 110.062 108.800 -0.005 0.000 2.225 448 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.267 448 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.267 448 G C -0.175 174.776 174.900 0.086 0.000 1.024 448 G CA 0.712 45.798 45.100 -0.022 0.000 0.784 448 G HN 0.564 nan 8.290 nan 0.000 0.507 449 L N -0.898 120.340 121.223 0.025 0.000 2.330 449 L HA 0.649 4.988 4.340 -0.002 0.000 0.271 449 L C 0.847 177.738 176.870 0.034 0.000 1.013 449 L CA -1.379 53.449 54.840 -0.020 0.000 0.816 449 L CB 1.320 43.400 42.059 0.035 0.000 1.287 449 L HN 0.064 nan 8.230 nan 0.000 0.435 450 F N 0.644 120.625 119.950 0.052 0.000 2.563 450 F HA 0.149 4.674 4.527 -0.002 0.000 0.363 450 F C 1.082 176.927 175.800 0.075 0.000 1.123 450 F CA -0.024 58.001 58.000 0.042 0.000 1.307 450 F CB 1.133 40.136 39.000 0.005 0.000 1.115 450 F HN 0.514 nan 8.300 nan 0.000 0.592 451 T N -1.692 113.072 114.554 0.349 0.000 2.883 451 T HA 0.308 4.657 4.350 -0.002 0.000 0.284 451 T C -0.349 174.563 174.700 0.354 0.000 1.041 451 T CA -0.815 61.465 62.100 0.300 0.000 1.007 451 T CB 1.203 70.271 68.868 0.332 0.000 1.220 451 T HN 0.747 nan 8.240 nan 0.000 0.552 452 H N 0.350 119.458 119.070 0.063 0.000 2.692 452 H HA -0.107 4.448 4.556 -0.002 0.000 0.316 452 H C -0.224 175.071 175.328 -0.054 0.000 1.176 452 H CA -0.144 55.927 56.048 0.038 0.000 1.142 452 H CB -1.338 28.503 29.762 0.132 0.000 1.475 452 H HN 0.350 nan 8.280 nan 0.000 0.423 453 L N 0.119 121.382 121.223 0.068 0.000 2.482 453 L HA 0.056 4.395 4.340 -0.002 0.000 0.273 453 L C 1.902 178.735 176.870 -0.062 0.000 1.228 453 L CA 1.921 56.748 54.840 -0.021 0.000 0.827 453 L CB 0.032 42.139 42.059 0.080 0.000 1.099 453 L HN 0.721 nan 8.230 nan 0.000 0.494 454 G N 1.715 110.423 108.800 -0.154 0.000 2.184 454 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.264 454 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.264 454 G C 0.082 174.754 174.900 -0.379 0.000 0.975 454 G CA 0.225 45.310 45.100 -0.024 0.000 0.642 454 G HN 0.416 nan 8.290 nan 0.000 0.536 455 V N 1.234 120.702 119.914 -0.744 0.000 2.378 455 V HA 0.736 4.855 4.120 -0.002 0.000 0.288 455 V C -0.454 175.190 176.094 -0.750 0.000 1.016 455 V CA -0.717 61.259 62.300 -0.541 0.000 0.840 455 V CB 0.961 32.580 31.823 -0.340 0.000 0.994 455 V HN 0.238 nan 8.190 nan 0.000 0.431 456 F N 2.330 122.211 119.950 -0.115 0.000 2.532 456 F HA 0.830 5.356 4.527 -0.002 0.000 0.321 456 F C 0.321 176.086 175.800 -0.058 0.000 1.089 456 F CA -0.616 57.331 58.000 -0.089 0.000 0.926 456 F CB 2.379 41.326 39.000 -0.088 0.000 1.168 456 F HN 0.407 nan 8.300 nan 0.000 0.459 457 T N 1.710 116.336 114.554 0.121 0.000 2.885 457 T HA 0.440 4.789 4.350 -0.002 0.000 0.322 457 T C -0.855 173.910 174.700 0.109 0.000 1.387 457 T CA -0.355 61.789 62.100 0.074 0.000 1.041 457 T CB 1.170 70.047 68.868 0.015 0.000 1.287 457 T HN 0.500 nan 8.240 nan 0.000 0.491 458 L N 3.090 124.368 121.223 0.092 0.000 2.728 458 L HA 0.507 4.846 4.340 -0.002 0.000 0.238 458 L C 1.415 178.404 176.870 0.198 0.000 1.143 458 L CA 0.512 55.444 54.840 0.154 0.000 0.937 458 L CB -0.144 41.949 42.059 0.057 0.000 1.225 458 L HN 0.813 nan 8.230 nan 0.000 0.507 459 G N -1.084 107.784 108.800 0.113 0.000 2.714 459 G HA2 0.488 4.447 3.960 -0.002 0.000 0.197 459 G HA3 0.488 4.447 3.960 -0.002 0.000 0.197 459 G C -0.126 174.795 174.900 0.035 0.000 1.449 459 G CA -0.043 45.111 45.100 0.091 0.000 1.065 459 G HN 0.280 nan 8.290 nan 0.000 0.575 460 A N -1.479 121.344 122.820 0.006 0.000 2.587 460 A HA 0.380 4.699 4.320 -0.002 0.000 0.233 460 A C 1.345 178.857 177.584 -0.120 0.000 1.049 460 A CA 1.361 53.372 52.037 -0.045 0.000 0.754 460 A CB -0.287 18.701 19.000 -0.021 0.000 0.977 460 A HN 0.946 nan 8.150 nan 0.000 0.509 461 R N -0.579 119.800 120.500 -0.202 0.000 3.840 461 R HA -0.280 4.059 4.340 -0.002 0.000 0.464 461 R C 0.856 176.979 176.300 -0.295 0.000 0.986 461 R CA 1.408 57.311 56.100 -0.329 0.000 1.305 461 R CB -1.917 28.110 30.300 -0.455 0.000 1.950 461 R HN 1.486 nan 8.270 nan 0.000 0.526 462 A N -0.206 122.523 122.820 -0.152 0.000 1.827 462 A HA 0.044 4.363 4.320 -0.002 0.000 0.196 462 A C 1.233 178.897 177.584 0.133 0.000 1.833 462 A CA 0.585 52.602 52.037 -0.034 0.000 1.363 462 A CB 0.066 19.107 19.000 0.068 0.000 1.439 462 A HN 0.266 nan 8.150 nan 0.000 0.391 463 D N 2.459 122.920 120.400 0.101 0.000 2.421 463 D HA -0.311 4.328 4.640 -0.002 0.000 0.195 463 D C 1.804 177.989 176.300 -0.192 0.000 1.022 463 D CA 2.822 56.838 54.000 0.025 0.000 0.871 463 D CB -1.389 39.304 40.800 -0.178 0.000 1.026 463 D HN 0.557 nan 8.370 nan 0.000 0.462 464 S N -1.114 114.394 115.700 -0.321 0.000 2.465 464 S HA -0.231 4.238 4.470 -0.002 0.000 0.241 464 S C 1.999 176.526 174.600 -0.122 0.000 1.000 464 S CA 0.933 58.953 58.200 -0.301 0.000 0.964 464 S CB -1.107 61.922 63.200 -0.285 0.000 0.763 464 S HN 0.505 nan 8.310 nan 0.000 0.512 465 Y N 2.182 122.377 120.300 -0.176 0.000 2.128 465 Y HA -0.231 4.318 4.550 -0.002 0.000 0.284 465 Y C 1.880 177.725 175.900 -0.092 0.000 1.154 465 Y CA 1.368 59.353 58.100 -0.191 0.000 1.149 465 Y CB -0.858 37.377 38.460 -0.376 0.000 0.976 465 Y HN 0.247 nan 8.280 nan 0.000 0.505 466 Y N 0.612 120.868 120.300 -0.073 0.000 2.242 466 Y HA -0.151 4.398 4.550 -0.002 0.000 0.291 466 Y C 2.717 178.716 175.900 0.164 0.000 1.137 466 Y CA 1.581 59.670 58.100 -0.018 0.000 1.181 466 Y CB -0.642 37.971 38.460 0.256 0.000 0.989 466 Y HN 0.284 nan 8.280 nan 0.000 0.527 467 E N -0.296 120.107 120.200 0.338 0.000 2.051 467 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 467 E C 1.472 178.255 176.600 0.305 0.000 0.991 467 E CA 1.438 58.044 56.400 0.343 0.000 0.799 467 E CB -0.313 29.511 29.700 0.206 0.000 0.748 467 E HN 0.471 nan 8.360 nan 0.000 0.449 468 Y N 0.623 120.921 120.300 -0.004 0.000 2.509 468 Y HA -0.018 4.531 4.550 -0.002 0.000 0.293 468 Y C 2.003 177.865 175.900 -0.064 0.000 1.133 468 Y CA 0.396 58.487 58.100 -0.015 0.000 1.283 468 Y CB -0.129 38.346 38.460 0.026 0.000 1.001 468 Y HN 0.115 nan 8.280 nan 0.000 0.555 469 L N -1.373 119.851 121.223 0.002 0.000 2.005 469 L HA -0.235 4.104 4.340 -0.002 0.000 0.207 469 L C 2.344 179.173 176.870 -0.068 0.000 1.072 469 L CA 1.087 55.897 54.840 -0.050 0.000 0.744 469 L CB -0.692 41.331 42.059 -0.060 0.000 0.895 469 L HN 0.205 nan 8.230 nan 0.000 0.433 470 L N -0.026 121.064 121.223 -0.221 0.000 2.005 470 L HA -0.205 4.133 4.340 -0.002 0.000 0.207 470 L C 2.544 179.361 176.870 -0.088 0.000 1.072 470 L CA 1.820 56.441 54.840 -0.365 0.000 0.744 470 L CB -0.425 41.159 42.059 -0.792 0.000 0.895 470 L HN 0.063 nan 8.230 nan 0.000 0.433 471 K N -0.901 119.434 120.400 -0.108 0.000 2.103 471 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 471 K C 2.114 178.578 176.600 -0.227 0.000 1.048 471 K CA 1.803 57.997 56.287 -0.155 0.000 0.930 471 K CB -0.204 32.181 32.500 -0.191 0.000 0.716 471 K HN 0.533 nan 8.250 nan 0.000 0.444 472 Q N -0.523 119.163 119.800 -0.191 0.000 2.079 472 Q HA -0.198 4.141 4.340 -0.002 0.000 0.200 472 Q C 1.866 177.774 176.000 -0.153 0.000 0.974 472 Q CA 1.432 57.112 55.803 -0.205 0.000 0.840 472 Q CB -0.196 28.487 28.738 -0.090 0.000 0.898 472 Q HN 0.420 nan 8.270 nan 0.000 0.430 473 W N 1.588 122.746 121.300 -0.236 0.000 2.333 473 W HA -0.202 4.457 4.660 -0.003 0.000 0.316 473 W C 1.651 178.016 176.519 -0.256 0.000 1.215 473 W CA 1.509 58.731 57.345 -0.204 0.000 1.278 473 W CB -0.355 29.000 29.460 -0.175 0.000 1.154 473 W HN 0.013 nan 8.180 nan 0.000 0.486 474 I N 0.354 120.748 120.570 -0.293 0.000 2.286 474 I HA -0.351 3.818 4.170 -0.002 0.000 0.248 474 I C 2.663 178.464 176.117 -0.526 0.000 1.115 474 I CA 1.860 62.813 61.300 -0.579 0.000 1.392 474 I CB -0.897 36.804 38.000 -0.497 0.000 1.065 474 I HN 0.192 nan 8.210 nan 0.000 0.418 475 Q N 1.292 120.792 119.800 -0.499 0.000 2.050 475 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 475 Q C 1.985 177.467 176.000 -0.862 0.000 0.980 475 Q CA 1.804 57.185 55.803 -0.703 0.000 0.840 475 Q CB -0.285 27.978 28.738 -0.791 0.000 0.898 475 Q HN 0.545 nan 8.270 nan 0.000 0.424 476 G N -0.886 107.520 108.800 -0.656 0.000 3.155 476 G HA2 0.203 4.162 3.960 -0.002 0.000 0.213 476 G HA3 0.203 4.162 3.960 -0.002 0.000 0.213 476 G C 0.733 175.524 174.900 -0.183 0.000 1.196 476 G CA 0.296 45.185 45.100 -0.351 0.000 0.846 476 G HN 0.615 nan 8.290 nan 0.000 0.516 477 G N 0.379 109.003 108.800 -0.294 0.000 2.147 477 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.244 477 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.244 477 G C 0.549 175.208 174.900 -0.402 0.000 1.005 477 G CA 0.277 45.227 45.100 -0.251 0.000 0.713 477 G HN 0.743 nan 8.290 nan 0.000 0.515 478 K N -2.003 117.956 120.400 -0.734 0.000 3.125 478 K HA -0.251 4.068 4.320 -0.002 0.000 0.268 478 K C 1.200 177.528 176.600 -0.454 0.000 1.078 478 K CA 1.530 57.096 56.287 -1.201 0.000 0.775 478 K CB -1.088 30.692 32.500 -1.199 0.000 1.253 478 K HN 0.699 nan 8.250 nan 0.000 0.486 479 Q N -0.236 119.434 119.800 -0.217 0.000 2.316 479 Q HA 0.042 4.381 4.340 -0.002 0.000 0.235 479 Q C -0.430 175.636 176.000 0.111 0.000 0.863 479 Q CA 0.035 55.838 55.803 0.000 0.000 0.939 479 Q CB 0.579 29.314 28.738 -0.005 0.000 1.108 479 Q HN 0.319 nan 8.270 nan 0.000 0.522 480 E N 1.784 122.074 120.200 0.150 0.000 1.852 480 E HA -0.016 4.333 4.350 -0.002 0.000 0.276 480 E C 0.760 177.537 176.600 0.296 0.000 1.163 480 E CA 0.045 56.559 56.400 0.191 0.000 1.117 480 E CB 0.403 30.190 29.700 0.145 0.000 1.124 480 E HN 0.258 nan 8.360 nan 0.000 0.458 481 T N -0.415 114.271 114.554 0.220 0.000 2.849 481 T HA -0.302 4.047 4.350 -0.002 0.000 0.270 481 T C 1.616 176.351 174.700 0.059 0.000 1.066 481 T CA 1.137 63.330 62.100 0.156 0.000 1.130 481 T CB 0.006 68.945 68.868 0.119 0.000 0.864 481 T HN 0.319 nan 8.240 nan 0.000 0.481 482 Q N 0.542 120.367 119.800 0.042 0.000 2.124 482 Q HA 0.022 4.361 4.340 -0.002 0.000 0.202 482 Q C 2.435 178.471 176.000 0.061 0.000 0.977 482 Q CA 1.436 57.248 55.803 0.015 0.000 0.850 482 Q CB -0.430 28.193 28.738 -0.192 0.000 0.901 482 Q HN 0.572 nan 8.270 nan 0.000 0.429 483 L N 0.323 121.576 121.223 0.050 0.000 2.017 483 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 483 L C 2.428 179.264 176.870 -0.056 0.000 1.073 483 L CA 0.909 55.777 54.840 0.046 0.000 0.745 483 L CB -0.520 41.595 42.059 0.093 0.000 0.894 483 L HN 0.302 nan 8.230 nan 0.000 0.432 484 L N -0.082 120.976 121.223 -0.275 0.000 1.989 484 L HA -0.264 4.075 4.340 -0.002 0.000 0.211 484 L C 2.637 179.408 176.870 -0.165 0.000 1.071 484 L CA 1.720 56.238 54.840 -0.536 0.000 0.749 484 L CB -0.219 41.312 42.059 -0.881 0.000 0.890 484 L HN 0.360 nan 8.230 nan 0.000 0.431 485 E N -0.220 119.938 120.200 -0.070 0.000 2.058 485 E HA -0.270 4.079 4.350 -0.002 0.000 0.194 485 E C 1.748 178.383 176.600 0.058 0.000 0.997 485 E CA 1.704 58.109 56.400 0.009 0.000 0.801 485 E CB -0.115 29.619 29.700 0.056 0.000 0.746 485 E HN 0.534 nan 8.360 nan 0.000 0.450 486 D N -0.144 120.324 120.400 0.112 0.000 2.123 486 D HA -0.180 4.459 4.640 -0.002 0.000 0.196 486 D C 1.661 178.045 176.300 0.140 0.000 0.992 486 D CA 0.904 54.991 54.000 0.146 0.000 0.833 486 D CB -0.377 40.549 40.800 0.211 0.000 0.954 486 D HN 0.193 nan 8.370 nan 0.000 0.455 487 Y N 1.589 121.888 120.300 -0.001 0.000 2.114 487 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 487 Y C 2.297 178.222 175.900 0.042 0.000 1.143 487 Y CA 1.861 59.967 58.100 0.010 0.000 1.135 487 Y CB -0.610 37.806 38.460 -0.073 0.000 0.980 487 Y HN -0.044 nan 8.280 nan 0.000 0.499 488 V N -0.704 119.181 119.914 -0.050 0.000 2.490 488 V HA -0.235 3.884 4.120 -0.002 0.000 0.250 488 V C 2.072 178.118 176.094 -0.079 0.000 1.061 488 V CA 2.354 64.606 62.300 -0.080 0.000 1.064 488 V CB -0.908 30.906 31.823 -0.015 0.000 0.670 488 V HN 0.587 nan 8.190 nan 0.000 0.461 489 E N 0.953 121.134 120.200 -0.031 0.000 2.047 489 E HA -0.167 4.181 4.350 -0.002 0.000 0.191 489 E C 2.246 178.834 176.600 -0.020 0.000 0.987 489 E CA 1.442 57.836 56.400 -0.010 0.000 0.799 489 E CB -0.374 29.343 29.700 0.027 0.000 0.752 489 E HN 0.710 nan 8.360 nan 0.000 0.449 490 A N 1.429 124.251 122.820 0.004 0.000 1.908 490 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 490 A C 2.112 179.609 177.584 -0.145 0.000 1.181 490 A CA 1.342 53.409 52.037 0.050 0.000 0.627 490 A CB -0.510 18.668 19.000 0.296 0.000 0.818 490 A HN 0.322 nan 8.150 nan 0.000 0.445 491 I N 0.094 120.490 120.570 -0.290 0.000 2.179 491 I HA -0.164 4.004 4.170 -0.002 0.000 0.242 491 I C 2.348 178.317 176.117 -0.247 0.000 1.088 491 I CA 1.277 62.348 61.300 -0.381 0.000 1.357 491 I CB -1.534 36.120 38.000 -0.577 0.000 1.051 491 I HN 0.328 nan 8.210 nan 0.000 0.409 492 E N 0.873 120.982 120.200 -0.152 0.000 2.110 492 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 492 E C 2.293 178.840 176.600 -0.088 0.000 0.988 492 E CA 1.295 57.634 56.400 -0.102 0.000 0.804 492 E CB -0.478 29.188 29.700 -0.056 0.000 0.745 492 E HN 0.542 nan 8.360 nan 0.000 0.458 493 G N 0.677 109.443 108.800 -0.057 0.000 2.422 493 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.218 493 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.218 493 G C 1.832 176.736 174.900 0.006 0.000 1.140 493 G CA 0.748 45.863 45.100 0.026 0.000 0.775 493 G HN 0.182 nan 8.290 nan 0.000 0.545 494 V N 0.563 120.404 119.914 -0.122 0.000 2.307 494 V HA -0.150 3.969 4.120 -0.002 0.000 0.245 494 V C 2.894 178.889 176.094 -0.165 0.000 1.045 494 V CA 1.908 64.108 62.300 -0.166 0.000 1.024 494 V CB -0.500 31.162 31.823 -0.267 0.000 0.651 494 V HN 0.294 nan 8.190 nan 0.000 0.449 495 R N 0.529 120.918 120.500 -0.184 0.000 2.094 495 R HA -0.200 4.139 4.340 -0.002 0.000 0.239 495 R C 2.514 178.691 176.300 -0.204 0.000 1.137 495 R CA 2.269 58.255 56.100 -0.189 0.000 0.943 495 R CB -0.947 29.255 30.300 -0.163 0.000 0.850 495 R HN 0.742 nan 8.270 nan 0.000 0.433 496 T N -2.439 111.983 114.554 -0.220 0.000 2.915 496 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 496 T C 1.257 175.632 174.700 -0.541 0.000 1.071 496 T CA 1.493 63.367 62.100 -0.378 0.000 1.132 496 T CB -0.155 68.442 68.868 -0.453 0.000 0.878 496 T HN 0.422 nan 8.240 nan 0.000 0.479 497 H N -0.629 118.352 119.070 -0.149 0.000 2.927 497 H HA 0.457 5.011 4.556 -0.002 0.000 0.255 497 H C 1.288 176.579 175.328 -0.062 0.000 0.974 497 H CA -0.023 55.955 56.048 -0.118 0.000 1.199 497 H CB 0.548 30.227 29.762 -0.138 0.000 1.447 497 H HN 0.141 nan 8.280 nan 0.000 0.467 498 L N 0.192 121.429 121.223 0.024 0.000 2.817 498 L HA 0.273 4.612 4.340 -0.002 0.000 0.248 498 L C 0.163 176.965 176.870 -0.114 0.000 1.133 498 L CA 0.297 55.200 54.840 0.104 0.000 0.935 498 L CB -0.147 41.957 42.059 0.074 0.000 1.266 498 L HN 0.207 nan 8.230 nan 0.000 0.535 499 L N 1.865 122.918 121.223 -0.284 0.000 2.313 499 L HA 0.297 4.636 4.340 -0.002 0.000 0.282 499 L C 0.010 176.512 176.870 -0.614 0.000 1.092 499 L CA 0.026 54.599 54.840 -0.446 0.000 0.831 499 L CB 0.392 42.248 42.059 -0.339 0.000 1.159 499 L HN 0.142 nan 8.230 nan 0.000 0.442 500 R N 2.515 122.436 120.500 -0.966 0.000 2.947 500 R HA 0.570 4.909 4.340 -0.002 0.000 0.253 500 R C -1.409 174.335 176.300 -0.926 0.000 1.208 500 R CA -1.102 54.463 56.100 -0.892 0.000 1.012 500 R CB 1.553 31.228 30.300 -1.041 0.000 1.267 500 R HN 0.564 nan 8.270 nan 0.000 0.473 501 H N -1.086 117.829 119.070 -0.259 0.000 2.771 501 H HA 0.327 4.882 4.556 -0.002 0.000 0.361 501 H C -0.215 175.243 175.328 0.216 0.000 1.108 501 H CA -0.505 55.550 56.048 0.011 0.000 1.201 501 H CB 1.764 31.502 29.762 -0.041 0.000 1.681 501 H HN 0.648 nan 8.280 nan 0.000 0.534 502 S N 2.121 118.042 115.700 0.368 0.000 2.645 502 S HA 0.417 4.886 4.470 -0.002 0.000 0.266 502 S C -0.133 174.567 174.600 0.166 0.000 1.258 502 S CA -0.844 57.517 58.200 0.267 0.000 0.990 502 S CB 1.157 64.521 63.200 0.273 0.000 0.967 502 S HN 0.565 nan 8.310 nan 0.000 0.556 503 E N 1.015 121.281 120.200 0.109 0.000 2.238 503 E HA 0.375 4.724 4.350 -0.002 0.000 0.267 503 E C -2.084 174.555 176.600 0.065 0.000 0.887 503 E CA -2.250 54.197 56.400 0.078 0.000 0.769 503 E CB 2.047 31.785 29.700 0.062 0.000 1.187 503 E HN 0.510 nan 8.360 nan 0.000 0.416 504 P HA 0.103 nan 4.420 nan 0.000 0.261 504 P C 0.522 177.858 177.300 0.060 0.000 1.268 504 P CA 0.209 63.341 63.100 0.054 0.000 0.833 504 P CB 0.579 32.304 31.700 0.041 0.000 1.231 505 S N 0.044 115.787 115.700 0.072 0.000 2.562 505 S HA 0.132 4.600 4.470 -0.002 0.000 0.221 505 S C 1.331 175.992 174.600 0.101 0.000 0.975 505 S CA 0.982 59.229 58.200 0.078 0.000 0.918 505 S CB -0.894 62.351 63.200 0.076 0.000 0.772 505 S HN 0.349 nan 8.310 nan 0.000 0.531 506 K N 0.664 121.139 120.400 0.125 0.000 3.167 506 K HA -0.165 4.154 4.320 -0.002 0.000 0.272 506 K C -0.063 176.667 176.600 0.218 0.000 1.137 506 K CA 0.920 57.308 56.287 0.169 0.000 0.800 506 K CB -2.774 29.789 32.500 0.105 0.000 1.253 506 K HN 0.516 nan 8.250 nan 0.000 0.497 507 L N 1.929 123.269 121.223 0.195 0.000 2.410 507 L HA 0.178 4.517 4.340 -0.002 0.000 0.273 507 L C 1.109 178.027 176.870 0.080 0.000 1.144 507 L CA -0.315 54.623 54.840 0.163 0.000 0.863 507 L CB 1.166 43.355 42.059 0.217 0.000 1.140 507 L HN 0.450 nan 8.230 nan 0.000 0.463 508 T N 4.825 119.352 114.554 -0.045 0.000 2.851 508 T HA 0.411 4.760 4.350 -0.002 0.000 0.298 508 T C -0.362 174.184 174.700 -0.257 0.000 0.977 508 T CA 0.045 61.940 62.100 -0.341 0.000 1.126 508 T CB 0.083 68.783 68.868 -0.279 0.000 0.916 508 T HN 0.408 nan 8.240 nan 0.000 0.529 509 F N 0.636 120.250 119.950 -0.559 0.000 2.662 509 F HA 0.769 5.295 4.527 -0.002 0.000 0.312 509 F C -1.606 173.971 175.800 -0.371 0.000 1.113 509 F CA -1.516 56.131 58.000 -0.588 0.000 0.951 509 F CB 0.973 39.220 39.000 -1.255 0.000 1.344 509 F HN 0.208 nan 8.300 nan 0.000 0.462 510 V N 2.283 122.102 119.914 -0.158 0.000 2.370 510 V HA 0.764 4.883 4.120 -0.002 0.000 0.283 510 V C 0.389 176.558 176.094 0.126 0.000 1.023 510 V CA -0.004 62.225 62.300 -0.118 0.000 0.857 510 V CB 0.802 32.559 31.823 -0.110 0.000 0.985 510 V HN 1.171 nan 8.190 nan 0.000 0.443 511 G N 3.788 112.703 108.800 0.192 0.000 2.705 511 G HA2 0.689 4.648 3.960 -0.002 0.000 0.299 511 G HA3 0.689 4.648 3.960 -0.002 0.000 0.299 511 G C -0.800 174.054 174.900 -0.076 0.000 1.315 511 G CA -0.600 44.553 45.100 0.088 0.000 1.045 511 G HN 0.631 nan 8.290 nan 0.000 0.517 512 E N -0.955 119.073 120.200 -0.288 0.000 2.202 512 E HA 0.472 4.820 4.350 -0.002 0.000 0.272 512 E C -1.406 175.092 176.600 -0.169 0.000 0.951 512 E CA -0.736 55.578 56.400 -0.143 0.000 0.813 512 E CB 2.663 32.307 29.700 -0.093 0.000 1.151 512 E HN 0.187 nan 8.360 nan 0.000 0.398 513 L N 1.628 122.871 121.223 0.034 0.000 2.325 513 L HA 0.593 4.932 4.340 -0.002 0.000 0.281 513 L C -1.411 175.515 176.870 0.094 0.000 1.004 513 L CA -0.456 54.456 54.840 0.120 0.000 0.823 513 L CB 1.415 43.604 42.059 0.216 0.000 1.236 513 L HN 0.642 nan 8.230 nan 0.000 0.415 514 A N 3.193 126.038 122.820 0.042 0.000 2.363 514 A HA 0.548 4.867 4.320 -0.002 0.000 0.296 514 A C -0.235 177.351 177.584 0.005 0.000 1.237 514 A CA -0.442 51.549 52.037 -0.076 0.000 0.773 514 A CB -0.401 18.567 19.000 -0.053 0.000 1.153 514 A HN 1.004 nan 8.150 nan 0.000 0.473 515 H N 1.309 120.455 119.070 0.127 0.000 2.626 515 H HA -0.246 4.309 4.556 -0.002 0.000 0.317 515 H C 1.533 176.927 175.328 0.110 0.000 1.140 515 H CA 1.579 57.694 56.048 0.110 0.000 1.134 515 H CB -0.970 28.835 29.762 0.072 0.000 1.486 515 H HN 2.147 nan 8.280 nan 0.000 0.417 516 G N -0.808 108.113 108.800 0.201 0.000 2.268 516 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.240 516 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.240 516 G C 0.403 175.410 174.900 0.178 0.000 1.010 516 G CA 0.047 45.251 45.100 0.173 0.000 0.618 516 G HN 0.367 nan 8.290 nan 0.000 0.516 517 R N 0.444 121.048 120.500 0.174 0.000 2.210 517 R HA 0.487 4.826 4.340 -0.002 0.000 0.338 517 R C -0.204 176.210 176.300 0.190 0.000 1.062 517 R CA -0.909 55.295 56.100 0.174 0.000 0.902 517 R CB -0.006 30.377 30.300 0.138 0.000 1.050 517 R HN 0.265 nan 8.270 nan 0.000 0.461 518 F N 1.421 121.436 119.950 0.107 0.000 2.418 518 F HA 0.162 4.688 4.527 -0.002 0.000 0.341 518 F C 0.335 176.214 175.800 0.132 0.000 1.120 518 F CA 0.232 58.297 58.000 0.108 0.000 1.232 518 F CB 1.089 40.146 39.000 0.094 0.000 1.175 518 F HN 0.281 nan 8.300 nan 0.000 0.569 519 S N 4.226 119.419 115.700 -0.845 0.000 2.707 519 S HA 0.654 5.123 4.470 -0.002 0.000 0.303 519 S C -0.451 173.751 174.600 -0.664 0.000 1.132 519 S CA -0.527 57.406 58.200 -0.446 0.000 1.046 519 S CB 0.820 63.905 63.200 -0.192 0.000 1.004 519 S HN 0.978 nan 8.310 nan 0.000 0.483 520 A N 5.076 127.860 122.820 -0.061 0.000 3.048 520 A HA 0.329 4.648 4.320 -0.002 0.000 0.264 520 A C 0.375 178.089 177.584 0.217 0.000 1.796 520 A CA 0.017 52.252 52.037 0.330 0.000 1.445 520 A CB -0.638 18.630 19.000 0.446 0.000 1.074 520 A HN 0.638 nan 8.150 nan 0.000 0.621 521 K N 1.272 121.714 120.400 0.070 0.000 2.426 521 K HA 0.653 4.972 4.320 -0.002 0.000 0.254 521 K C -1.201 175.392 176.600 -0.011 0.000 0.936 521 K CA -0.575 55.649 56.287 -0.104 0.000 0.801 521 K CB 1.157 33.581 32.500 -0.127 0.000 1.139 521 K HN 0.512 nan 8.250 nan 0.000 0.424 522 M N 4.400 124.005 119.600 0.007 0.000 2.165 522 M HA 0.271 4.750 4.480 -0.002 0.000 0.283 522 M C -1.512 174.823 176.300 0.058 0.000 0.978 522 M CA -0.617 54.747 55.300 0.106 0.000 0.948 522 M CB 1.499 34.263 32.600 0.273 0.000 1.599 522 M HN 0.609 nan 8.290 nan 0.000 0.450 523 D N 2.592 123.024 120.400 0.052 0.000 2.362 523 D HA 0.023 4.662 4.640 -0.002 0.000 0.242 523 D C 0.962 177.337 176.300 0.125 0.000 1.132 523 D CA 0.156 54.200 54.000 0.074 0.000 0.907 523 D CB 0.801 41.647 40.800 0.076 0.000 1.195 523 D HN 0.638 nan 8.370 nan 0.000 0.429 524 H N 1.717 120.825 119.070 0.064 0.000 2.387 524 H HA -0.127 4.428 4.556 -0.002 0.000 0.299 524 H C 1.754 177.153 175.328 0.119 0.000 1.090 524 H CA 0.900 57.001 56.048 0.088 0.000 1.332 524 H CB 0.210 30.020 29.762 0.081 0.000 1.386 524 H HN 0.198 nan 8.280 nan 0.000 0.516 525 L N 0.734 122.063 121.223 0.177 0.000 2.103 525 L HA -0.211 4.128 4.340 -0.002 0.000 0.215 525 L C 2.892 179.904 176.870 0.236 0.000 1.080 525 L CA 1.085 56.024 54.840 0.165 0.000 0.764 525 L CB -0.997 41.142 42.059 0.132 0.000 0.890 525 L HN 0.149 nan 8.230 nan 0.000 0.435 526 V N -2.160 117.867 119.914 0.190 0.000 2.720 526 V HA -0.292 3.827 4.120 -0.002 0.000 0.256 526 V C 2.338 178.439 176.094 0.012 0.000 1.082 526 V CA 1.312 63.731 62.300 0.199 0.000 1.101 526 V CB -1.019 30.852 31.823 0.081 0.000 0.693 526 V HN 0.552 nan 8.190 nan 0.000 0.479 527 c N 1.095 119.663 118.600 -0.052 0.000 2.460 527 c HA -0.081 4.488 4.570 -0.002 0.000 0.291 527 c C 2.466 176.501 174.090 -0.092 0.000 1.493 527 c CA 0.645 56.891 56.329 -0.138 0.000 1.748 527 c CB -2.178 40.166 42.510 -0.277 0.000 1.656 527 c HN 0.822 nan 8.230 nan 0.000 0.576 528 F N -0.318 119.604 119.950 -0.047 0.000 2.293 528 F HA 0.038 4.564 4.527 -0.002 0.000 0.297 528 F C 1.837 177.627 175.800 -0.016 0.000 1.089 528 F CA 0.675 58.671 58.000 -0.007 0.000 1.377 528 F CB -0.869 38.154 39.000 0.038 0.000 1.051 528 F HN 0.107 nan 8.300 nan 0.000 0.511 529 L N 2.716 123.025 121.223 -1.523 0.000 1.997 529 L HA -0.121 4.218 4.340 -0.002 0.000 0.216 529 L C -0.449 176.123 176.870 -0.498 0.000 1.074 529 L CA 2.386 56.507 54.840 -1.198 0.000 0.763 529 L CB -1.957 39.556 42.059 -0.910 0.000 0.890 529 L HN 0.050 nan 8.230 nan 0.000 0.434 530 P HA -0.132 nan 4.420 nan 0.000 0.218 530 P C 1.610 178.812 177.300 -0.163 0.000 1.148 530 P CA 1.987 64.971 63.100 -0.193 0.000 0.822 530 P CB -0.375 31.250 31.700 -0.124 0.000 0.784 531 G N -0.206 108.500 108.800 -0.155 0.000 2.414 531 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.215 531 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.215 531 G C 1.605 176.258 174.900 -0.412 0.000 1.188 531 G CA 1.346 46.359 45.100 -0.145 0.000 0.783 531 G HN 0.176 nan 8.290 nan 0.000 0.537 532 T N 1.404 115.795 114.554 -0.272 0.000 2.788 532 T HA -0.033 4.315 4.350 -0.002 0.000 0.268 532 T C 2.443 177.107 174.700 -0.060 0.000 1.044 532 T CA 0.849 62.850 62.100 -0.165 0.000 1.139 532 T CB -0.208 68.735 68.868 0.126 0.000 0.867 532 T HN 0.121 nan 8.240 nan 0.000 0.454 533 L N 0.647 121.839 121.223 -0.053 0.000 2.012 533 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 533 L C 3.031 179.936 176.870 0.058 0.000 1.073 533 L CA 1.458 56.319 54.840 0.034 0.000 0.748 533 L CB -0.657 41.354 42.059 -0.081 0.000 0.891 533 L HN 0.246 nan 8.230 nan 0.000 0.431 534 A N -0.363 122.438 122.820 -0.030 0.000 1.933 534 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 534 A C 2.305 179.908 177.584 0.032 0.000 1.175 534 A CA 1.324 53.358 52.037 -0.005 0.000 0.628 534 A CB -0.715 18.254 19.000 -0.052 0.000 0.814 534 A HN 0.392 nan 8.150 nan 0.000 0.444 535 L N -0.524 120.660 121.223 -0.065 0.000 1.989 535 L HA -0.189 4.149 4.340 -0.002 0.000 0.211 535 L C 2.588 179.588 176.870 0.217 0.000 1.071 535 L CA 1.916 56.762 54.840 0.010 0.000 0.749 535 L CB -0.879 41.045 42.059 -0.224 0.000 0.890 535 L HN 0.468 nan 8.230 nan 0.000 0.431 536 G N -0.993 107.908 108.800 0.169 0.000 2.440 536 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 536 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 536 G C 1.558 176.603 174.900 0.242 0.000 1.154 536 G CA 0.932 46.175 45.100 0.237 0.000 0.767 536 G HN 0.321 nan 8.290 nan 0.000 0.552 537 V N -0.043 119.982 119.914 0.184 0.000 2.332 537 V HA -0.253 3.865 4.120 -0.002 0.000 0.248 537 V C 2.299 178.456 176.094 0.105 0.000 1.055 537 V CA 1.933 64.303 62.300 0.116 0.000 1.038 537 V CB -0.738 31.142 31.823 0.095 0.000 0.651 537 V HN 0.520 nan 8.190 nan 0.000 0.450 538 Y N 0.390 120.687 120.300 -0.006 0.000 2.207 538 Y HA -0.237 4.312 4.550 -0.001 0.000 0.287 538 Y C 2.347 178.137 175.900 -0.183 0.000 1.156 538 Y CA 1.920 59.953 58.100 -0.112 0.000 1.182 538 Y CB -0.169 38.195 38.460 -0.160 0.000 0.979 538 Y HN 0.363 nan 8.280 nan 0.000 0.521 539 H N -0.603 118.586 119.070 0.198 0.000 2.538 539 H HA 0.248 4.803 4.556 -0.002 0.000 0.286 539 H C 1.540 176.966 175.328 0.164 0.000 1.035 539 H CA 0.666 56.812 56.048 0.163 0.000 1.169 539 H CB -0.079 29.861 29.762 0.297 0.000 1.417 539 H HN 0.568 nan 8.280 nan 0.000 0.567 540 G N 0.681 109.558 108.800 0.128 0.000 2.159 540 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.227 540 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.227 540 G C 0.004 174.933 174.900 0.049 0.000 0.986 540 G CA -0.251 44.904 45.100 0.091 0.000 0.651 540 G HN 0.166 nan 8.290 nan 0.000 0.523 541 L N 1.196 122.438 121.223 0.032 0.000 2.453 541 L HA 0.529 4.868 4.340 -0.002 0.000 0.261 541 L C -1.467 175.276 176.870 -0.212 0.000 1.179 541 L CA -1.624 53.140 54.840 -0.126 0.000 0.813 541 L CB 0.023 42.010 42.059 -0.121 0.000 1.110 541 L HN -0.114 nan 8.230 nan 0.000 0.466 542 P HA -0.126 nan 4.420 nan 0.000 0.263 542 P C -0.119 177.107 177.300 -0.123 0.000 1.162 542 P CA 0.449 63.394 63.100 -0.259 0.000 0.758 542 P CB 0.489 31.996 31.700 -0.323 0.000 0.773 543 A N 3.177 125.971 122.820 -0.044 0.000 2.070 543 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 543 A C 2.114 179.723 177.584 0.041 0.000 1.159 543 A CA 1.859 53.898 52.037 0.002 0.000 0.656 543 A CB -1.314 17.683 19.000 -0.004 0.000 0.800 543 A HN 0.608 nan 8.150 nan 0.000 0.453 544 S N -0.830 114.904 115.700 0.058 0.000 2.423 544 S HA -0.205 4.264 4.470 -0.002 0.000 0.231 544 S C 1.725 176.411 174.600 0.144 0.000 1.014 544 S CA 1.408 59.659 58.200 0.086 0.000 0.965 544 S CB -0.704 62.546 63.200 0.082 0.000 0.785 544 S HN 0.650 nan 8.310 nan 0.000 0.495 545 H N 0.665 119.719 119.070 -0.027 0.000 2.389 545 H HA 0.169 4.724 4.556 -0.001 0.000 0.299 545 H C 1.986 177.300 175.328 -0.022 0.000 1.081 545 H CA 1.607 57.638 56.048 -0.029 0.000 1.345 545 H CB -0.491 29.273 29.762 0.002 0.000 1.393 545 H HN 0.419 nan 8.280 nan 0.000 0.520 546 M N 0.756 120.427 119.600 0.120 0.000 2.086 546 M HA -0.122 4.357 4.480 -0.002 0.000 0.261 546 M C 1.799 178.122 176.300 0.037 0.000 1.067 546 M CA 1.650 56.987 55.300 0.061 0.000 1.116 546 M CB -0.098 32.530 32.600 0.048 0.000 1.348 546 M HN 0.241 nan 8.290 nan 0.000 0.407 547 E N -0.462 119.760 120.200 0.036 0.000 2.085 547 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 547 E C 1.921 178.528 176.600 0.011 0.000 0.994 547 E CA 1.506 57.923 56.400 0.029 0.000 0.801 547 E CB -0.537 29.178 29.700 0.025 0.000 0.743 547 E HN 0.412 nan 8.360 nan 0.000 0.453 548 L N 1.099 122.310 121.223 -0.019 0.000 2.046 548 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 548 L C 2.195 179.024 176.870 -0.068 0.000 1.077 548 L CA 2.008 56.807 54.840 -0.069 0.000 0.747 548 L CB -0.728 41.249 42.059 -0.136 0.000 0.896 548 L HN 0.039 nan 8.230 nan 0.000 0.432 549 A N -1.071 121.717 122.820 -0.052 0.000 1.858 549 A HA -0.279 4.040 4.320 -0.002 0.000 0.216 549 A C 2.199 179.771 177.584 -0.019 0.000 1.190 549 A CA 1.923 53.925 52.037 -0.058 0.000 0.617 549 A CB -0.695 18.276 19.000 -0.049 0.000 0.827 549 A HN 0.634 nan 8.150 nan 0.000 0.443 550 Q N -0.679 119.136 119.800 0.024 0.000 2.096 550 Q HA -0.230 4.108 4.340 -0.002 0.000 0.204 550 Q C 2.068 178.148 176.000 0.133 0.000 0.982 550 Q CA 1.805 57.668 55.803 0.101 0.000 0.850 550 Q CB -0.201 28.609 28.738 0.121 0.000 0.901 550 Q HN 0.783 nan 8.270 nan 0.000 0.422 551 E N 0.356 120.603 120.200 0.078 0.000 2.047 551 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 551 E C 1.976 178.615 176.600 0.065 0.000 0.987 551 E CA 0.830 57.276 56.400 0.076 0.000 0.799 551 E CB -0.005 29.712 29.700 0.029 0.000 0.752 551 E HN 0.311 nan 8.360 nan 0.000 0.449 552 L N 0.115 121.344 121.223 0.010 0.000 2.217 552 L HA -0.116 4.223 4.340 -0.002 0.000 0.211 552 L C 2.454 179.361 176.870 0.063 0.000 1.107 552 L CA 0.342 55.177 54.840 -0.008 0.000 0.783 552 L CB -0.170 41.834 42.059 -0.093 0.000 0.919 552 L HN 0.235 nan 8.230 nan 0.000 0.442 553 M N 0.313 119.977 119.600 0.106 0.000 2.132 553 M HA -0.210 4.269 4.480 -0.002 0.000 0.263 553 M C 2.137 178.661 176.300 0.373 0.000 1.065 553 M CA 1.747 57.166 55.300 0.198 0.000 1.122 553 M CB -0.319 32.374 32.600 0.155 0.000 1.365 553 M HN 0.187 nan 8.290 nan 0.000 0.411 554 E N -1.393 119.036 120.200 0.381 0.000 2.077 554 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 554 E C 1.531 178.275 176.600 0.240 0.000 0.989 554 E CA 1.855 58.478 56.400 0.372 0.000 0.800 554 E CB -0.089 29.804 29.700 0.322 0.000 0.746 554 E HN 0.535 nan 8.360 nan 0.000 0.452 555 T N 0.070 114.737 114.554 0.188 0.000 2.737 555 T HA -0.157 4.192 4.350 -0.002 0.000 0.265 555 T C 1.994 176.801 174.700 0.179 0.000 1.038 555 T CA 1.246 63.451 62.100 0.174 0.000 1.144 555 T CB -0.450 68.495 68.868 0.128 0.000 0.866 555 T HN 0.332 nan 8.240 nan 0.000 0.434 556 c N 0.615 119.315 118.600 0.167 0.000 2.425 556 c HA -0.053 4.516 4.570 -0.002 0.000 0.277 556 c C 2.403 176.596 174.090 0.172 0.000 1.280 556 c CA 0.127 56.545 56.329 0.148 0.000 1.744 556 c CB -1.275 41.297 42.510 0.103 0.000 1.989 556 c HN 0.629 nan 8.230 nan 0.000 0.491 557 Y N 1.797 122.127 120.300 0.050 0.000 2.145 557 Y HA -0.201 4.348 4.550 -0.002 0.000 0.286 557 Y C 2.527 178.350 175.900 -0.128 0.000 1.145 557 Y CA 1.754 59.813 58.100 -0.069 0.000 1.148 557 Y CB -0.676 37.581 38.460 -0.337 0.000 0.981 557 Y HN 0.293 nan 8.280 nan 0.000 0.507 558 Q N -0.182 119.516 119.800 -0.169 0.000 2.226 558 Q HA -0.174 4.164 4.340 -0.002 0.000 0.204 558 Q C 2.354 178.251 176.000 -0.172 0.000 0.975 558 Q CA 1.624 57.282 55.803 -0.241 0.000 0.866 558 Q CB -0.405 28.293 28.738 -0.066 0.000 0.915 558 Q HN 0.626 nan 8.270 nan 0.000 0.440 559 M N 0.171 119.735 119.600 -0.059 0.000 2.279 559 M HA -0.150 4.328 4.480 -0.002 0.000 0.264 559 M C 1.530 177.780 176.300 -0.084 0.000 1.062 559 M CA 0.974 56.245 55.300 -0.048 0.000 1.099 559 M CB -0.091 32.549 32.600 0.067 0.000 1.394 559 M HN 0.203 nan 8.290 nan 0.000 0.426 560 N N -0.347 118.287 118.700 -0.110 0.000 2.258 560 N HA -0.016 4.723 4.740 -0.002 0.000 0.183 560 N C 1.649 177.019 175.510 -0.233 0.000 1.029 560 N CA 0.810 53.777 53.050 -0.138 0.000 0.857 560 N CB -0.082 38.346 38.487 -0.098 0.000 1.008 560 N HN 0.242 nan 8.380 nan 0.000 0.433 561 R N 1.452 121.728 120.500 -0.373 0.000 2.189 561 R HA 0.027 4.366 4.340 -0.002 0.000 0.223 561 R C 1.692 177.833 176.300 -0.264 0.000 1.092 561 R CA 0.652 56.517 56.100 -0.391 0.000 0.989 561 R CB -0.429 29.469 30.300 -0.670 0.000 0.876 561 R HN 0.387 nan 8.270 nan 0.000 0.457 562 Q N -0.337 119.324 119.800 -0.230 0.000 2.435 562 Q HA 0.093 4.432 4.340 -0.002 0.000 0.207 562 Q C 0.460 176.364 176.000 -0.161 0.000 0.956 562 Q CA 0.458 56.155 55.803 -0.176 0.000 0.917 562 Q CB 0.110 28.749 28.738 -0.166 0.000 0.997 562 Q HN 0.187 nan 8.270 nan 0.000 0.497 563 M N 0.393 119.889 119.600 -0.174 0.000 2.274 563 M HA 0.079 4.558 4.480 -0.002 0.000 0.344 563 M C 1.102 177.289 176.300 -0.188 0.000 1.161 563 M CA -0.007 55.188 55.300 -0.174 0.000 1.126 563 M CB 0.700 33.192 32.600 -0.180 0.000 1.522 563 M HN -0.136 nan 8.290 nan 0.000 0.461 564 E N 0.982 121.065 120.200 -0.195 0.000 2.153 564 E HA -0.128 4.220 4.350 -0.002 0.000 0.194 564 E C 1.722 178.126 176.600 -0.326 0.000 0.988 564 E CA 1.869 58.147 56.400 -0.203 0.000 0.811 564 E CB -0.179 29.415 29.700 -0.177 0.000 0.746 564 E HN 0.884 nan 8.360 nan 0.000 0.466 565 T N -4.107 110.141 114.554 -0.510 0.000 3.081 565 T HA 0.245 4.594 4.350 -0.002 0.000 0.255 565 T C 1.647 176.108 174.700 -0.398 0.000 1.113 565 T CA 0.458 61.964 62.100 -0.989 0.000 1.082 565 T CB 0.327 68.469 68.868 -1.210 0.000 0.939 565 T HN 0.252 nan 8.240 nan 0.000 0.506 566 G N 1.119 109.768 108.800 -0.251 0.000 2.157 566 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.248 566 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.248 566 G C -0.139 174.646 174.900 -0.192 0.000 0.979 566 G CA 0.160 45.160 45.100 -0.167 0.000 0.650 566 G HN 0.628 nan 8.290 nan 0.000 0.529 567 L N 1.309 122.402 121.223 -0.217 0.000 2.322 567 L HA 0.647 4.985 4.340 -0.002 0.000 0.281 567 L C 0.955 177.739 176.870 -0.143 0.000 1.014 567 L CA -0.697 54.017 54.840 -0.209 0.000 0.815 567 L CB 1.900 43.833 42.059 -0.209 0.000 1.247 567 L HN 0.191 nan 8.230 nan 0.000 0.421 568 S N 4.559 120.202 115.700 -0.094 0.000 2.560 568 S HA 0.290 4.758 4.470 -0.002 0.000 0.284 568 S C -2.132 172.429 174.600 -0.064 0.000 1.327 568 S CA -0.868 57.309 58.200 -0.039 0.000 1.055 568 S CB 0.654 63.935 63.200 0.135 0.000 0.868 568 S HN 0.391 nan 8.310 nan 0.000 0.506 569 P HA 0.282 nan 4.420 nan 0.000 0.279 569 P C 0.360 177.657 177.300 -0.005 0.000 1.276 569 P CA -0.274 62.806 63.100 -0.032 0.000 0.801 569 P CB 0.634 32.303 31.700 -0.050 0.000 1.127 570 E N 0.055 120.261 120.200 0.010 0.000 2.085 570 E HA -0.074 4.274 4.350 -0.002 0.000 0.194 570 E C 0.303 176.932 176.600 0.049 0.000 0.994 570 E CA 1.521 57.945 56.400 0.040 0.000 0.801 570 E CB -0.247 29.474 29.700 0.035 0.000 0.743 570 E HN 0.408 nan 8.360 nan 0.000 0.453 571 I N -0.475 120.089 120.570 -0.010 0.000 2.769 571 I HA 0.308 4.476 4.170 -0.002 0.000 0.298 571 I C -1.309 174.732 176.117 -0.127 0.000 1.128 571 I CA -1.146 60.117 61.300 -0.062 0.000 1.031 571 I CB 2.609 40.544 38.000 -0.109 0.000 1.235 571 I HN -0.336 nan 8.210 nan 0.000 0.423 572 V N 4.471 124.274 119.914 -0.186 0.000 2.525 572 V HA 0.390 4.509 4.120 -0.002 0.000 0.299 572 V C -0.579 175.262 176.094 -0.422 0.000 1.034 572 V CA -0.620 61.502 62.300 -0.298 0.000 0.863 572 V CB 1.879 33.506 31.823 -0.328 0.000 0.999 572 V HN 0.590 nan 8.190 nan 0.000 0.423 573 H N 4.100 122.985 119.070 -0.307 0.000 2.467 573 H HA 0.514 5.069 4.556 -0.002 0.000 0.331 573 H C -1.131 173.907 175.328 -0.483 0.000 1.120 573 H CA -0.077 55.832 56.048 -0.232 0.000 1.270 573 H CB 1.598 31.277 29.762 -0.138 0.000 1.466 573 H HN 0.426 nan 8.280 nan 0.000 0.504 574 F N 1.075 120.843 119.950 -0.305 0.000 2.469 574 F HA 0.121 4.647 4.527 -0.002 0.000 0.332 574 F C 1.039 176.697 175.800 -0.236 0.000 1.103 574 F CA -0.850 56.887 58.000 -0.439 0.000 0.979 574 F CB 0.947 39.276 39.000 -1.119 0.000 1.137 574 F HN 0.445 nan 8.300 nan 0.000 0.463 575 N N 2.694 121.394 118.700 -0.000 0.000 2.497 575 N HA 0.038 4.777 4.740 -0.002 0.000 0.268 575 N C 0.187 175.709 175.510 0.019 0.000 1.171 575 N CA 0.101 53.161 53.050 0.016 0.000 0.948 575 N CB 1.073 39.567 38.487 0.012 0.000 1.069 575 N HN 0.685 nan 8.380 nan 0.000 0.460 576 L N 4.688 125.866 121.223 -0.075 0.000 2.575 576 L HA 0.333 4.672 4.340 -0.002 0.000 0.228 576 L C -0.699 175.826 176.870 -0.575 0.000 1.075 576 L CA 0.510 55.157 54.840 -0.322 0.000 0.867 576 L CB -0.127 41.621 42.059 -0.517 0.000 1.097 576 L HN 0.522 nan 8.230 nan 0.000 0.485 577 Y N -0.314 120.049 120.300 0.105 0.000 2.409 577 Y HA 0.485 5.034 4.550 -0.002 0.000 0.343 577 Y C -1.947 173.986 175.900 0.056 0.000 0.973 577 Y CA -3.091 55.053 58.100 0.074 0.000 1.064 577 Y CB 0.399 38.896 38.460 0.062 0.000 1.207 577 Y HN -0.123 nan 8.280 nan 0.000 0.452 578 P HA -0.149 nan 4.420 nan 0.000 0.252 578 P C -0.905 176.454 177.300 0.099 0.000 1.147 578 P CA 0.769 63.941 63.100 0.118 0.000 0.779 578 P CB 0.173 31.935 31.700 0.103 0.000 0.733 579 Q N 5.147 124.992 119.800 0.074 0.000 2.334 579 Q HA 0.313 4.651 4.340 -0.002 0.000 0.249 579 Q C -2.297 173.727 176.000 0.040 0.000 0.909 579 Q CA -1.838 53.999 55.803 0.056 0.000 0.823 579 Q CB 1.008 29.781 28.738 0.059 0.000 1.353 579 Q HN 0.059 nan 8.270 nan 0.000 0.433 580 P HA -0.191 nan 4.420 nan 0.000 0.222 580 P C 0.633 177.944 177.300 0.019 0.000 0.846 580 P CA 2.024 65.138 63.100 0.024 0.000 1.068 580 P CB 0.081 31.792 31.700 0.019 0.000 0.669 581 G N -0.932 107.875 108.800 0.013 0.000 3.079 581 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.205 581 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.205 581 G C 0.457 175.359 174.900 0.004 0.000 1.203 581 G CA -0.079 45.026 45.100 0.007 0.000 0.929 581 G HN 0.172 nan 8.290 nan 0.000 0.498 582 R N 0.293 120.798 120.500 0.009 0.000 2.349 582 R HA 0.454 4.793 4.340 -0.002 0.000 0.299 582 R C 0.540 176.839 176.300 -0.002 0.000 1.027 582 R CA -0.661 55.441 56.100 0.004 0.000 0.958 582 R CB 0.594 30.904 30.300 0.016 0.000 1.047 582 R HN 0.217 nan 8.270 nan 0.000 0.468 583 R N 2.460 122.949 120.500 -0.019 0.000 2.582 583 R HA 0.101 4.440 4.340 -0.002 0.000 0.271 583 R C 0.049 176.328 176.300 -0.035 0.000 1.078 583 R CA -0.352 55.728 56.100 -0.033 0.000 1.127 583 R CB 0.476 30.742 30.300 -0.057 0.000 1.038 583 R HN 0.695 nan 8.270 nan 0.000 0.500 584 D N 0.106 120.487 120.400 -0.033 0.000 2.137 584 D HA -0.038 4.601 4.640 -0.002 0.000 0.202 584 D C 0.064 176.287 176.300 -0.129 0.000 0.970 584 D CA 0.879 54.872 54.000 -0.012 0.000 0.837 584 D CB 0.271 41.106 40.800 0.058 0.000 0.981 584 D HN 0.086 nan 8.370 nan 0.000 0.475 585 V N 0.895 120.676 119.914 -0.221 0.000 2.439 585 V HA 0.387 4.506 4.120 -0.002 0.000 0.282 585 V C -0.153 175.763 176.094 -0.296 0.000 1.039 585 V CA -0.490 61.553 62.300 -0.429 0.000 0.913 585 V CB 1.575 33.153 31.823 -0.409 0.000 0.983 585 V HN -0.033 nan 8.190 nan 0.000 0.460 586 E N 2.850 122.861 120.200 -0.315 0.000 2.266 586 E HA 0.677 5.026 4.350 -0.002 0.000 0.268 586 E C -1.489 175.033 176.600 -0.129 0.000 0.879 586 E CA -0.401 55.898 56.400 -0.168 0.000 0.762 586 E CB 2.165 31.802 29.700 -0.106 0.000 1.199 586 E HN 0.459 nan 8.360 nan 0.000 0.422 587 V N 4.250 124.112 119.914 -0.087 0.000 2.525 587 V HA 0.489 4.608 4.120 -0.002 0.000 0.299 587 V C -1.156 174.924 176.094 -0.023 0.000 1.034 587 V CA -0.689 61.582 62.300 -0.049 0.000 0.863 587 V CB 1.421 33.190 31.823 -0.089 0.000 0.999 587 V HN 0.617 nan 8.190 nan 0.000 0.423 588 K N 8.317 128.732 120.400 0.025 0.000 2.270 588 K HA 0.352 4.671 4.320 -0.002 0.000 0.276 588 K C -1.553 175.025 176.600 -0.037 0.000 1.023 588 K CA -1.322 54.959 56.287 -0.011 0.000 0.955 588 K CB 1.124 33.630 32.500 0.010 0.000 0.975 588 K HN 0.531 nan 8.250 nan 0.000 0.471 589 P HA -0.273 nan 4.420 nan 0.000 0.217 589 P C 0.846 178.097 177.300 -0.080 0.000 1.151 589 P CA 1.581 64.652 63.100 -0.050 0.000 0.849 589 P CB 0.141 31.819 31.700 -0.037 0.000 0.787 590 A N -0.051 122.714 122.820 -0.092 0.000 2.067 590 A HA -0.113 4.205 4.320 -0.002 0.000 0.219 590 A C 1.588 179.003 177.584 -0.282 0.000 1.158 590 A CA 1.474 53.417 52.037 -0.157 0.000 0.661 590 A CB -0.743 18.199 19.000 -0.097 0.000 0.801 590 A HN 0.122 nan 8.150 nan 0.000 0.452 591 D N -0.869 119.422 120.400 -0.182 0.000 2.363 591 D HA 0.082 4.721 4.640 -0.002 0.000 0.214 591 D C 1.107 177.327 176.300 -0.133 0.000 1.093 591 D CA 0.022 53.918 54.000 -0.173 0.000 0.837 591 D CB -0.077 40.677 40.800 -0.076 0.000 0.948 591 D HN 0.399 nan 8.370 nan 0.000 0.507 592 R N 0.291 120.721 120.500 -0.117 0.000 2.343 592 R HA 0.052 4.391 4.340 -0.002 0.000 0.202 592 R C 0.412 176.771 176.300 0.099 0.000 1.023 592 R CA 0.233 56.322 56.100 -0.019 0.000 1.084 592 R CB -0.198 30.097 30.300 -0.008 0.000 0.956 592 R HN 0.400 nan 8.270 nan 0.000 0.478 593 H N 0.303 119.361 119.070 -0.020 0.000 2.607 593 H HA 0.143 4.698 4.556 -0.002 0.000 0.367 593 H C 0.095 175.418 175.328 -0.009 0.000 1.181 593 H CA -0.575 55.467 56.048 -0.010 0.000 1.402 593 H CB 0.824 30.588 29.762 0.003 0.000 1.474 593 H HN -0.029 nan 8.280 nan 0.000 0.596 594 N N 2.429 121.206 118.700 0.128 0.000 2.500 594 N HA 0.072 4.811 4.740 -0.002 0.000 0.291 594 N C -0.943 174.636 175.510 0.114 0.000 1.092 594 N CA -0.396 52.706 53.050 0.086 0.000 0.890 594 N CB 1.258 39.783 38.487 0.062 0.000 1.466 594 N HN 0.557 nan 8.380 nan 0.000 0.507 595 L N 4.752 126.066 121.223 0.151 0.000 2.912 595 L HA 0.346 4.685 4.340 -0.002 0.000 0.240 595 L C 0.718 177.765 176.870 0.294 0.000 1.262 595 L CA -0.211 54.745 54.840 0.193 0.000 1.058 595 L CB -0.414 41.803 42.059 0.265 0.000 1.383 595 L HN 0.565 nan 8.230 nan 0.000 0.512 596 L N -0.866 120.521 121.223 0.274 0.000 3.843 596 L HA -0.254 4.084 4.340 -0.002 0.000 0.411 596 L C 0.710 177.880 176.870 0.501 0.000 1.205 596 L CA 0.325 55.345 54.840 0.299 0.000 0.945 596 L CB -1.807 40.173 42.059 -0.131 0.000 1.929 596 L HN 0.525 nan 8.230 nan 0.000 0.934 597 R N 1.448 122.190 120.500 0.402 0.000 2.734 597 R HA 0.063 4.402 4.340 -0.002 0.000 0.266 597 R C -0.957 175.564 176.300 0.369 0.000 1.044 597 R CA -0.404 55.844 56.100 0.247 0.000 1.128 597 R CB 0.369 30.708 30.300 0.064 0.000 1.010 597 R HN 0.068 nan 8.270 nan 0.000 0.461 598 P HA 0.071 nan 4.420 nan 0.000 0.252 598 P C -0.006 177.499 177.300 0.342 0.000 1.211 598 P CA 0.429 63.745 63.100 0.360 0.000 0.824 598 P CB 0.490 32.390 31.700 0.333 0.000 1.077 599 E N 0.378 120.772 120.200 0.323 0.000 2.164 599 E HA -0.180 4.169 4.350 -0.002 0.000 0.206 599 E C 1.952 178.614 176.600 0.103 0.000 1.032 599 E CA 2.478 58.979 56.400 0.168 0.000 0.832 599 E CB -1.472 28.238 29.700 0.016 0.000 0.742 599 E HN 0.253 nan 8.360 nan 0.000 0.460 600 T N -0.002 114.661 114.554 0.181 0.000 2.732 600 T HA -0.120 4.229 4.350 -0.002 0.000 0.261 600 T C 2.083 176.901 174.700 0.197 0.000 1.040 600 T CA 1.647 63.858 62.100 0.186 0.000 1.145 600 T CB -0.389 68.663 68.868 0.307 0.000 0.866 600 T HN 0.246 nan 8.240 nan 0.000 0.427 601 V N 0.903 120.963 119.914 0.243 0.000 2.759 601 V HA -0.068 4.051 4.120 -0.002 0.000 0.256 601 V C 2.243 178.369 176.094 0.053 0.000 1.080 601 V CA 1.925 64.339 62.300 0.190 0.000 1.101 601 V CB -0.828 31.143 31.823 0.245 0.000 0.698 601 V HN 0.524 nan 8.190 nan 0.000 0.477 602 E N 1.306 121.482 120.200 -0.040 0.000 2.051 602 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 602 E C 2.226 178.699 176.600 -0.213 0.000 0.991 602 E CA 1.765 57.843 56.400 -0.537 0.000 0.799 602 E CB -0.206 29.214 29.700 -0.466 0.000 0.748 602 E HN 0.653 nan 8.360 nan 0.000 0.449 603 S N 0.652 116.350 115.700 -0.004 0.000 2.406 603 S HA -0.034 4.435 4.470 -0.002 0.000 0.228 603 S C 1.947 176.536 174.600 -0.018 0.000 1.020 603 S CA 0.576 58.815 58.200 0.065 0.000 0.965 603 S CB -0.138 63.071 63.200 0.015 0.000 0.798 603 S HN 0.268 nan 8.310 nan 0.000 0.488 604 L N 0.340 121.562 121.223 -0.002 0.000 2.083 604 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 604 L C 2.201 179.033 176.870 -0.062 0.000 1.083 604 L CA 1.452 56.269 54.840 -0.039 0.000 0.752 604 L CB -0.527 41.605 42.059 0.122 0.000 0.899 604 L HN 0.350 nan 8.230 nan 0.000 0.433 605 F N -0.129 119.698 119.950 -0.205 0.000 2.095 605 F HA -0.319 4.208 4.527 -0.001 0.000 0.298 605 F C 2.311 177.960 175.800 -0.251 0.000 1.104 605 F CA 1.615 59.455 58.000 -0.266 0.000 1.232 605 F CB -0.376 38.359 39.000 -0.442 0.000 0.987 605 F HN -0.068 nan 8.300 nan 0.000 0.475 606 Y N 0.002 119.966 120.300 -0.559 0.000 2.200 606 Y HA -0.220 4.329 4.550 -0.002 0.000 0.290 606 Y C 2.422 178.057 175.900 -0.442 0.000 1.137 606 Y CA 0.811 58.543 58.100 -0.614 0.000 1.163 606 Y CB -0.455 37.809 38.460 -0.328 0.000 0.988 606 Y HN 0.071 nan 8.280 nan 0.000 0.518 607 L N -0.904 120.163 121.223 -0.261 0.000 2.079 607 L HA -0.290 4.049 4.340 -0.002 0.000 0.210 607 L C 2.249 178.945 176.870 -0.290 0.000 1.081 607 L CA 2.033 56.614 54.840 -0.433 0.000 0.752 607 L CB -1.346 40.096 42.059 -1.028 0.000 0.896 607 L HN 0.385 nan 8.230 nan 0.000 0.433 608 Y N 0.339 120.466 120.300 -0.288 0.000 2.220 608 Y HA -0.179 4.370 4.550 -0.001 0.000 0.291 608 Y C 2.755 178.578 175.900 -0.128 0.000 1.129 608 Y CA 1.232 59.290 58.100 -0.071 0.000 1.161 608 Y CB 0.013 38.454 38.460 -0.030 0.000 0.997 608 Y HN -0.016 nan 8.280 nan 0.000 0.522 609 R N -0.094 120.220 120.500 -0.311 0.000 2.105 609 R HA -0.119 4.219 4.340 -0.002 0.000 0.239 609 R C 2.082 178.212 176.300 -0.284 0.000 1.135 609 R CA 1.472 57.347 56.100 -0.374 0.000 0.967 609 R CB -0.908 29.070 30.300 -0.536 0.000 0.861 609 R HN 0.371 nan 8.270 nan 0.000 0.442 610 V N -0.117 119.671 119.914 -0.211 0.000 2.599 610 V HA -0.094 4.025 4.120 -0.002 0.000 0.245 610 V C 2.249 178.299 176.094 -0.074 0.000 1.046 610 V CA 1.940 64.199 62.300 -0.068 0.000 1.065 610 V CB -0.284 31.532 31.823 -0.012 0.000 0.703 610 V HN 0.458 nan 8.190 nan 0.000 0.464 611 T N -2.980 111.513 114.554 -0.102 0.000 3.037 611 T HA 0.258 4.606 4.350 -0.002 0.000 0.252 611 T C 1.694 176.314 174.700 -0.135 0.000 1.073 611 T CA 1.035 63.103 62.100 -0.053 0.000 1.091 611 T CB 0.600 69.515 68.868 0.079 0.000 0.935 611 T HN 0.906 nan 8.240 nan 0.000 0.488 612 G N 1.615 110.210 108.800 -0.343 0.000 2.168 612 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.263 612 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.263 612 G C -0.154 174.615 174.900 -0.219 0.000 0.977 612 G CA 0.277 45.067 45.100 -0.516 0.000 0.659 612 G HN 0.700 nan 8.290 nan 0.000 0.533 613 D N 0.119 120.498 120.400 -0.035 0.000 2.338 613 D HA 0.227 4.866 4.640 -0.002 0.000 0.255 613 D C 1.574 177.936 176.300 0.104 0.000 1.237 613 D CA -0.463 53.525 54.000 -0.021 0.000 0.883 613 D CB 0.391 41.078 40.800 -0.188 0.000 1.087 613 D HN 0.383 nan 8.370 nan 0.000 0.485 614 R N 3.836 124.393 120.500 0.096 0.000 2.200 614 R HA -0.181 4.158 4.340 -0.002 0.000 0.234 614 R C 1.918 178.120 176.300 -0.164 0.000 1.127 614 R CA 1.517 57.654 56.100 0.061 0.000 0.989 614 R CB 0.110 30.429 30.300 0.031 0.000 0.869 614 R HN 0.449 nan 8.270 nan 0.000 0.459 615 K N -0.939 119.227 120.400 -0.390 0.000 2.147 615 K HA -0.196 4.122 4.320 -0.002 0.000 0.205 615 K C 1.340 177.341 176.600 -0.998 0.000 1.049 615 K CA 1.629 57.517 56.287 -0.666 0.000 0.936 615 K CB -0.468 31.517 32.500 -0.857 0.000 0.722 615 K HN 0.327 nan 8.250 nan 0.000 0.446 616 Y N 1.793 121.702 120.300 -0.651 0.000 2.293 616 Y HA -0.125 4.423 4.550 -0.002 0.000 0.291 616 Y C 2.575 178.364 175.900 -0.185 0.000 1.137 616 Y CA 0.957 58.749 58.100 -0.514 0.000 1.202 616 Y CB -0.051 38.262 38.460 -0.245 0.000 0.990 616 Y HN 0.186 nan 8.280 nan 0.000 0.537 617 Q N 0.078 119.848 119.800 -0.049 0.000 2.083 617 Q HA -0.173 4.166 4.340 -0.002 0.000 0.198 617 Q C 1.569 177.737 176.000 0.281 0.000 0.969 617 Q CA 1.397 57.231 55.803 0.052 0.000 0.838 617 Q CB -0.081 28.566 28.738 -0.151 0.000 0.900 617 Q HN 0.464 nan 8.270 nan 0.000 0.436 618 D N -0.097 120.383 120.400 0.134 0.000 2.104 618 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 618 D C 1.563 178.172 176.300 0.516 0.000 0.994 618 D CA 0.964 55.136 54.000 0.287 0.000 0.830 618 D CB -0.259 40.658 40.800 0.195 0.000 0.959 618 D HN 0.332 nan 8.370 nan 0.000 0.452 619 W N 1.332 122.726 121.300 0.157 0.000 2.358 619 W HA 0.030 4.689 4.660 -0.002 0.000 0.303 619 W C 2.613 179.327 176.519 0.324 0.000 1.208 619 W CA 0.979 58.427 57.345 0.172 0.000 1.274 619 W CB -1.418 27.943 29.460 -0.164 0.000 1.138 619 W HN 0.035 nan 8.180 nan 0.000 0.515 620 G N -0.705 108.427 108.800 0.553 0.000 2.422 620 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.218 620 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.218 620 G C 1.518 176.820 174.900 0.670 0.000 1.146 620 G CA 0.774 46.165 45.100 0.486 0.000 0.769 620 G HN 0.345 nan 8.290 nan 0.000 0.547 621 W N 1.333 122.953 121.300 0.534 0.000 2.358 621 W HA -0.080 4.579 4.660 -0.002 0.000 0.303 621 W C 2.234 178.918 176.519 0.275 0.000 1.208 621 W CA 1.316 58.872 57.345 0.351 0.000 1.274 621 W CB 0.158 29.672 29.460 0.090 0.000 1.138 621 W HN 0.373 nan 8.180 nan 0.000 0.515 622 E N 0.449 120.832 120.200 0.305 0.000 2.077 622 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 622 E C 2.044 178.685 176.600 0.069 0.000 0.989 622 E CA 1.707 58.188 56.400 0.136 0.000 0.800 622 E CB -0.440 29.418 29.700 0.263 0.000 0.746 622 E HN 0.357 nan 8.360 nan 0.000 0.452 623 I N 1.075 121.740 120.570 0.157 0.000 2.315 623 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 623 I C 2.494 178.616 176.117 0.008 0.000 1.117 623 I CA 0.689 62.008 61.300 0.032 0.000 1.404 623 I CB -0.147 37.923 38.000 0.117 0.000 1.071 623 I HN 0.177 nan 8.210 nan 0.000 0.419 624 L N 0.549 121.880 121.223 0.181 0.000 2.079 624 L HA -0.280 4.059 4.340 -0.002 0.000 0.210 624 L C 2.645 179.549 176.870 0.056 0.000 1.081 624 L CA 1.721 56.714 54.840 0.255 0.000 0.752 624 L CB -0.283 41.907 42.059 0.219 0.000 0.896 624 L HN 0.378 nan 8.230 nan 0.000 0.433 625 Q N -1.002 118.700 119.800 -0.164 0.000 2.084 625 Q HA -0.199 4.140 4.340 -0.002 0.000 0.202 625 Q C 2.252 178.223 176.000 -0.047 0.000 0.978 625 Q CA 1.914 57.604 55.803 -0.189 0.000 0.844 625 Q CB -0.121 28.461 28.738 -0.261 0.000 0.898 625 Q HN 0.461 nan 8.270 nan 0.000 0.426 626 S N 0.448 116.147 115.700 -0.002 0.000 2.368 626 S HA -0.123 4.346 4.470 -0.002 0.000 0.225 626 S C 1.614 176.332 174.600 0.197 0.000 1.030 626 S CA 1.097 59.377 58.200 0.133 0.000 0.999 626 S CB -0.366 62.839 63.200 0.007 0.000 0.844 626 S HN 0.301 nan 8.310 nan 0.000 0.459 627 F N 1.765 121.816 119.950 0.168 0.000 2.095 627 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 627 F C 2.890 178.789 175.800 0.165 0.000 1.104 627 F CA 1.028 59.127 58.000 0.164 0.000 1.232 627 F CB -0.409 38.682 39.000 0.151 0.000 0.987 627 F HN 0.134 nan 8.300 nan 0.000 0.475 628 S N -0.439 115.442 115.700 0.302 0.000 2.368 628 S HA -0.226 4.243 4.470 -0.002 0.000 0.225 628 S C 1.953 176.582 174.600 0.048 0.000 1.030 628 S CA 1.234 59.568 58.200 0.224 0.000 0.999 628 S CB -0.337 62.921 63.200 0.096 0.000 0.844 628 S HN 0.276 nan 8.310 nan 0.000 0.459 629 R N -0.380 120.036 120.500 -0.141 0.000 2.090 629 R HA 0.039 4.378 4.340 -0.002 0.000 0.228 629 R C 1.141 177.054 176.300 -0.646 0.000 1.110 629 R CA 1.310 57.109 56.100 -0.501 0.000 0.973 629 R CB -0.072 29.715 30.300 -0.855 0.000 0.869 629 R HN 0.435 nan 8.270 nan 0.000 0.440 630 F N -1.617 118.378 119.950 0.076 0.000 2.720 630 F HA 0.154 4.680 4.527 -0.002 0.000 0.301 630 F C 1.786 177.639 175.800 0.089 0.000 1.103 630 F CA 0.383 58.419 58.000 0.061 0.000 1.291 630 F CB 0.831 39.849 39.000 0.030 0.000 1.086 630 F HN 0.037 nan 8.300 nan 0.000 0.592 631 T N -2.463 112.266 114.554 0.290 0.000 3.040 631 T HA 0.180 4.529 4.350 -0.002 0.000 0.266 631 T C 0.740 175.563 174.700 0.204 0.000 1.005 631 T CA -0.412 61.838 62.100 0.250 0.000 0.906 631 T CB -0.030 69.016 68.868 0.297 0.000 1.082 631 T HN 0.040 nan 8.240 nan 0.000 0.531 632 R N 1.446 122.041 120.500 0.158 0.000 2.442 632 R HA 0.429 4.768 4.340 -0.002 0.000 0.291 632 R C -1.177 175.039 176.300 -0.140 0.000 1.069 632 R CA -0.159 55.855 56.100 -0.143 0.000 1.022 632 R CB 0.472 30.710 30.300 -0.105 0.000 0.976 632 R HN 0.145 nan 8.270 nan 0.000 0.443 633 V N 8.555 128.363 119.914 -0.177 0.000 2.357 633 V HA 0.206 4.325 4.120 -0.002 0.000 0.284 633 V C -1.627 174.520 176.094 0.088 0.000 1.018 633 V CA -1.878 60.392 62.300 -0.049 0.000 0.841 633 V CB 1.601 33.381 31.823 -0.072 0.000 0.991 633 V HN 0.835 nan 8.190 nan 0.000 0.437 634 P HA -0.222 nan 4.420 nan 0.000 0.216 634 P C 1.825 179.229 177.300 0.174 0.000 1.167 634 P CA 2.138 65.295 63.100 0.095 0.000 0.914 634 P CB 0.106 31.825 31.700 0.031 0.000 0.793 635 S N -1.983 113.779 115.700 0.103 0.000 2.469 635 S HA 0.161 4.630 4.470 -0.002 0.000 0.238 635 S C 1.051 175.709 174.600 0.096 0.000 0.998 635 S CA 0.662 58.944 58.200 0.137 0.000 0.957 635 S CB -1.063 62.236 63.200 0.165 0.000 0.764 635 S HN 0.427 nan 8.310 nan 0.000 0.514 636 G N -1.190 107.566 108.800 -0.074 0.000 2.326 636 G HA2 0.529 4.487 3.960 -0.002 0.000 0.478 636 G HA3 0.529 4.487 3.960 -0.002 0.000 0.478 636 G C -0.094 174.612 174.900 -0.324 0.000 1.551 636 G CA -0.396 44.436 45.100 -0.447 0.000 0.946 636 G HN 1.642 nan 8.290 nan 0.000 0.671 637 G N -0.463 108.059 108.800 -0.462 0.000 2.757 637 G HA2 0.339 4.297 3.960 -0.002 0.000 0.638 637 G HA3 0.339 4.297 3.960 -0.002 0.000 0.638 637 G C -0.778 173.926 174.900 -0.328 0.000 1.344 637 G CA 0.082 45.095 45.100 -0.145 0.000 0.855 637 G HN 1.799 nan 8.290 nan 0.000 0.537 638 Y N -0.514 119.760 120.300 -0.043 0.000 2.553 638 Y HA 0.741 5.290 4.550 -0.002 0.000 0.347 638 Y C 0.538 176.307 175.900 -0.218 0.000 1.019 638 Y CA -0.091 57.921 58.100 -0.146 0.000 1.032 638 Y CB 2.516 40.746 38.460 -0.383 0.000 1.284 638 Y HN 0.993 nan 8.280 nan 0.000 0.466 639 S N 0.614 116.292 115.700 -0.037 0.000 2.568 639 S HA 0.663 5.132 4.470 -0.002 0.000 0.293 639 S C -0.873 173.690 174.600 -0.060 0.000 1.089 639 S CA -0.645 57.513 58.200 -0.071 0.000 0.945 639 S CB 0.999 64.167 63.200 -0.053 0.000 1.077 639 S HN 0.605 nan 8.310 nan 0.000 0.485 640 S N 2.260 117.917 115.700 -0.072 0.000 2.584 640 S HA 0.486 4.955 4.470 -0.002 0.000 0.270 640 S C 0.179 174.756 174.600 -0.038 0.000 1.346 640 S CA -0.405 57.774 58.200 -0.035 0.000 1.018 640 S CB -0.047 63.128 63.200 -0.041 0.000 0.899 640 S HN 0.717 nan 8.310 nan 0.000 0.542 641 I N -1.528 119.028 120.570 -0.022 0.000 2.934 641 I HA 0.512 4.681 4.170 -0.002 0.000 0.306 641 I C 0.246 176.300 176.117 -0.104 0.000 1.110 641 I CA -1.019 60.254 61.300 -0.045 0.000 1.019 641 I CB 1.930 39.940 38.000 0.018 0.000 1.227 641 I HN 0.467 nan 8.210 nan 0.000 0.434 642 N N 1.102 119.722 118.700 -0.134 0.000 2.336 642 N HA 0.009 4.748 4.740 -0.002 0.000 0.177 642 N C 0.100 175.683 175.510 0.121 0.000 1.018 642 N CA 0.441 53.414 53.050 -0.128 0.000 0.878 642 N CB 0.226 38.630 38.487 -0.138 0.000 0.997 642 N HN 0.543 nan 8.380 nan 0.000 0.433 643 N N 0.796 119.515 118.700 0.032 0.000 2.564 643 N HA 0.110 4.849 4.740 -0.002 0.000 0.248 643 N C -0.148 175.334 175.510 -0.045 0.000 0.986 643 N CA -0.062 52.995 53.050 0.012 0.000 0.921 643 N CB 1.668 40.151 38.487 -0.008 0.000 1.136 643 N HN -0.128 nan 8.380 nan 0.000 0.509 644 V N 3.464 123.346 119.914 -0.054 0.000 3.306 644 V HA 0.020 4.139 4.120 -0.002 0.000 0.264 644 V C 1.525 177.508 176.094 -0.184 0.000 1.149 644 V CA 1.432 63.657 62.300 -0.124 0.000 1.143 644 V CB -0.064 31.704 31.823 -0.092 0.000 0.767 644 V HN 0.630 nan 8.190 nan 0.000 0.476 645 Q N -0.805 118.914 119.800 -0.135 0.000 2.319 645 Q HA 0.090 4.428 4.340 -0.002 0.000 0.202 645 Q C -0.070 175.848 176.000 -0.137 0.000 0.896 645 Q CA 0.096 55.815 55.803 -0.139 0.000 0.942 645 Q CB 0.522 29.201 28.738 -0.098 0.000 1.083 645 Q HN 0.437 nan 8.270 nan 0.000 0.510 646 D N 0.640 120.958 120.400 -0.137 0.000 2.446 646 D HA 0.120 4.759 4.640 -0.002 0.000 0.251 646 D C -1.865 174.363 176.300 -0.120 0.000 1.137 646 D CA -2.288 51.651 54.000 -0.102 0.000 0.890 646 D CB 1.427 42.196 40.800 -0.052 0.000 1.071 646 D HN -0.127 nan 8.370 nan 0.000 0.528 647 P HA -0.150 nan 4.420 nan 0.000 0.222 647 P C 0.802 178.210 177.300 0.180 0.000 1.147 647 P CA 0.950 64.028 63.100 -0.037 0.000 0.790 647 P CB 0.701 32.426 31.700 0.041 0.000 0.780 648 Q N 0.163 120.012 119.800 0.082 0.000 2.204 648 Q HA 0.092 4.431 4.340 -0.002 0.000 0.198 648 Q C 1.509 177.546 176.000 0.063 0.000 0.946 648 Q CA 1.455 57.305 55.803 0.077 0.000 0.859 648 Q CB -0.279 28.484 28.738 0.041 0.000 0.946 648 Q HN 0.214 nan 8.270 nan 0.000 0.474 649 K N 1.023 121.446 120.400 0.039 0.000 2.827 649 K HA 0.255 4.574 4.320 -0.002 0.000 0.186 649 K C -2.610 174.000 176.600 0.016 0.000 1.093 649 K CA -1.248 55.054 56.287 0.026 0.000 0.993 649 K CB 0.442 32.948 32.500 0.009 0.000 1.199 649 K HN -0.037 nan 8.250 nan 0.000 0.598 650 P HA -0.147 nan 4.420 nan 0.000 0.221 650 P C -0.790 176.512 177.300 0.004 0.000 1.150 650 P CA 0.782 63.892 63.100 0.017 0.000 0.800 650 P CB -0.058 31.691 31.700 0.081 0.000 0.787 651 E N -0.983 119.220 120.200 0.005 0.000 4.220 651 E HA -0.107 4.242 4.350 -0.002 0.000 0.160 651 E C -2.383 174.193 176.600 -0.040 0.000 1.630 651 E CA -0.416 55.971 56.400 -0.020 0.000 0.960 651 E CB -1.686 27.996 29.700 -0.030 0.000 1.061 651 E HN 0.342 nan 8.360 nan 0.000 0.360 652 P HA -0.015 nan 4.420 nan 0.000 0.268 652 P C 0.136 177.388 177.300 -0.079 0.000 1.205 652 P CA 0.100 63.173 63.100 -0.046 0.000 0.771 652 P CB 0.563 32.241 31.700 -0.036 0.000 0.858 653 R N 1.711 122.151 120.500 -0.100 0.000 2.317 653 R HA 0.045 4.384 4.340 -0.002 0.000 0.208 653 R C -0.083 176.156 176.300 -0.101 0.000 0.914 653 R CA 0.023 56.050 56.100 -0.122 0.000 1.060 653 R CB -0.419 29.786 30.300 -0.160 0.000 1.015 653 R HN 0.470 nan 8.270 nan 0.000 0.498 654 D N 1.225 121.572 120.400 -0.089 0.000 2.705 654 D HA -0.177 4.461 4.640 -0.002 0.000 0.240 654 D C -1.080 175.168 176.300 -0.088 0.000 1.137 654 D CA 1.082 55.028 54.000 -0.090 0.000 0.677 654 D CB -0.556 40.185 40.800 -0.099 0.000 1.049 654 D HN 0.130 nan 8.370 nan 0.000 0.427 655 K N 0.822 121.173 120.400 -0.083 0.000 2.557 655 K HA 0.552 4.871 4.320 -0.002 0.000 0.257 655 K C -1.726 174.819 176.600 -0.092 0.000 0.933 655 K CA -0.602 55.636 56.287 -0.081 0.000 0.820 655 K CB 1.177 33.620 32.500 -0.094 0.000 1.330 655 K HN 0.170 nan 8.250 nan 0.000 0.432 656 M N 4.061 123.613 119.600 -0.079 0.000 2.046 656 M HA 0.382 4.860 4.480 -0.002 0.000 0.309 656 M C -0.776 175.436 176.300 -0.146 0.000 0.935 656 M CA -0.449 54.787 55.300 -0.106 0.000 0.915 656 M CB 0.977 33.562 32.600 -0.025 0.000 1.474 656 M HN 0.537 nan 8.290 nan 0.000 0.415 657 E N 2.003 122.023 120.200 -0.299 0.000 2.413 657 E HA 0.018 4.367 4.350 -0.002 0.000 0.263 657 E C 0.958 177.291 176.600 -0.446 0.000 1.015 657 E CA 0.373 56.426 56.400 -0.578 0.000 0.916 657 E CB 1.172 30.007 29.700 -1.441 0.000 0.947 657 E HN 0.864 nan 8.360 nan 0.000 0.440 658 S N 2.563 118.080 115.700 -0.306 0.000 2.399 658 S HA -0.213 4.256 4.470 -0.002 0.000 0.231 658 S C 1.719 176.306 174.600 -0.021 0.000 1.022 658 S CA 1.292 59.435 58.200 -0.094 0.000 0.983 658 S CB -0.589 62.625 63.200 0.024 0.000 0.803 658 S HN 0.553 nan 8.310 nan 0.000 0.480 659 F N 0.553 120.585 119.950 0.137 0.000 2.583 659 F HA 0.219 4.745 4.527 -0.002 0.000 0.297 659 F C 1.703 177.563 175.800 0.099 0.000 1.131 659 F CA -0.411 57.652 58.000 0.104 0.000 1.467 659 F CB -1.249 37.828 39.000 0.129 0.000 1.097 659 F HN 0.256 nan 8.300 nan 0.000 0.586 660 F N 1.057 121.033 119.950 0.044 0.000 2.163 660 F HA -0.021 4.505 4.527 -0.002 0.000 0.297 660 F C 1.810 177.600 175.800 -0.017 0.000 1.094 660 F CA 1.556 59.564 58.000 0.013 0.000 1.290 660 F CB -0.046 38.877 39.000 -0.129 0.000 1.017 660 F HN -0.022 nan 8.300 nan 0.000 0.483 661 L N -0.725 120.429 121.223 -0.114 0.000 2.307 661 L HA 0.108 4.446 4.340 -0.002 0.000 0.211 661 L C 2.627 179.484 176.870 -0.022 0.000 1.099 661 L CA 0.859 55.618 54.840 -0.135 0.000 0.816 661 L CB -1.104 40.913 42.059 -0.069 0.000 0.952 661 L HN 0.272 nan 8.230 nan 0.000 0.455 662 G N -0.445 108.358 108.800 0.005 0.000 2.430 662 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.216 662 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.216 662 G C 1.373 176.180 174.900 -0.154 0.000 1.146 662 G CA 0.356 45.454 45.100 -0.004 0.000 0.793 662 G HN 0.355 nan 8.290 nan 0.000 0.537 663 E N -0.791 119.338 120.200 -0.120 0.000 2.538 663 E HA 0.028 4.377 4.350 -0.002 0.000 0.188 663 E C 2.640 179.126 176.600 -0.190 0.000 1.014 663 E CA 0.503 56.762 56.400 -0.236 0.000 1.140 663 E CB -0.125 29.583 29.700 0.013 0.000 1.262 663 E HN 0.139 nan 8.360 nan 0.000 0.488 664 T N 3.063 117.604 114.554 -0.023 0.000 2.597 664 T HA -0.190 4.159 4.350 -0.002 0.000 0.267 664 T C 2.022 176.631 174.700 -0.152 0.000 1.053 664 T CA 1.368 63.458 62.100 -0.016 0.000 1.165 664 T CB -0.398 68.434 68.868 -0.059 0.000 0.863 664 T HN 0.045 nan 8.240 nan 0.000 0.427 665 L N 0.495 121.506 121.223 -0.353 0.000 2.217 665 L HA 0.001 4.339 4.340 -0.002 0.000 0.211 665 L C 2.635 179.425 176.870 -0.132 0.000 1.107 665 L CA 1.064 55.768 54.840 -0.227 0.000 0.783 665 L CB -0.484 41.429 42.059 -0.243 0.000 0.919 665 L HN 0.262 nan 8.230 nan 0.000 0.442 666 K N 0.263 120.524 120.400 -0.231 0.000 2.001 666 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 666 K C 2.153 178.566 176.600 -0.311 0.000 1.048 666 K CA 1.519 57.631 56.287 -0.291 0.000 0.932 666 K CB -0.323 31.922 32.500 -0.424 0.000 0.715 666 K HN 0.133 nan 8.250 nan 0.000 0.437 667 Y N 0.840 120.950 120.300 -0.316 0.000 2.207 667 Y HA -0.216 4.333 4.550 -0.002 0.000 0.287 667 Y C 2.129 177.802 175.900 -0.379 0.000 1.156 667 Y CA 0.863 58.674 58.100 -0.481 0.000 1.182 667 Y CB -0.019 38.236 38.460 -0.342 0.000 0.979 667 Y HN 0.040 nan 8.280 nan 0.000 0.521 668 L N -1.539 119.623 121.223 -0.101 0.000 2.046 668 L HA -0.246 4.092 4.340 -0.002 0.000 0.208 668 L C 2.288 178.940 176.870 -0.364 0.000 1.077 668 L CA 1.218 55.883 54.840 -0.293 0.000 0.747 668 L CB -0.540 41.490 42.059 -0.048 0.000 0.896 668 L HN 0.228 nan 8.230 nan 0.000 0.432 669 F N 0.560 120.389 119.950 -0.203 0.000 2.102 669 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 669 F C 2.193 177.910 175.800 -0.137 0.000 1.105 669 F CA 1.568 59.513 58.000 -0.091 0.000 1.239 669 F CB -0.119 38.818 39.000 -0.106 0.000 0.991 669 F HN -0.117 nan 8.300 nan 0.000 0.474 670 L N -0.446 120.714 121.223 -0.105 0.000 2.141 670 L HA -0.172 4.166 4.340 -0.002 0.000 0.209 670 L C 2.361 179.180 176.870 -0.085 0.000 1.094 670 L CA 0.714 55.447 54.840 -0.179 0.000 0.763 670 L CB -0.789 40.957 42.059 -0.521 0.000 0.908 670 L HN 0.290 nan 8.230 nan 0.000 0.437 671 L N -0.241 120.865 121.223 -0.195 0.000 2.046 671 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 671 L C 2.099 178.781 176.870 -0.313 0.000 1.077 671 L CA 1.809 56.545 54.840 -0.172 0.000 0.747 671 L CB -0.599 41.217 42.059 -0.405 0.000 0.896 671 L HN 0.055 nan 8.230 nan 0.000 0.432 672 F N -0.789 119.034 119.950 -0.212 0.000 2.802 672 F HA 0.064 4.590 4.527 -0.002 0.000 0.300 672 F C 1.561 177.159 175.800 -0.335 0.000 1.168 672 F CA 0.006 57.807 58.000 -0.331 0.000 1.433 672 F CB -0.294 38.497 39.000 -0.347 0.000 1.115 672 F HN 0.080 nan 8.300 nan 0.000 0.582 673 S N 0.444 116.067 115.700 -0.128 0.000 2.565 673 S HA 0.046 4.515 4.470 -0.002 0.000 0.276 673 S C 0.580 175.203 174.600 0.039 0.000 1.326 673 S CA -0.671 57.470 58.200 -0.097 0.000 1.045 673 S CB 0.508 63.656 63.200 -0.086 0.000 0.918 673 S HN 0.149 nan 8.310 nan 0.000 0.505 674 D N 2.486 122.913 120.400 0.045 0.000 2.424 674 D HA 0.148 4.787 4.640 -0.002 0.000 0.220 674 D C -0.743 175.617 176.300 0.101 0.000 1.150 674 D CA 0.052 54.122 54.000 0.117 0.000 0.831 674 D CB 0.288 41.133 40.800 0.075 0.000 0.981 674 D HN 0.536 nan 8.370 nan 0.000 0.500 675 D N 1.220 121.675 120.400 0.090 0.000 2.441 675 D HA 0.132 4.770 4.640 -0.002 0.000 0.231 675 D C -1.507 174.852 176.300 0.099 0.000 1.073 675 D CA -2.106 51.942 54.000 0.080 0.000 0.850 675 D CB 2.001 42.840 40.800 0.066 0.000 1.062 675 D HN -0.132 nan 8.370 nan 0.000 0.524 676 P HA -0.064 nan 4.420 nan 0.000 0.230 676 P C 0.313 177.674 177.300 0.102 0.000 1.158 676 P CA 0.429 63.579 63.100 0.082 0.000 0.769 676 P CB 0.491 32.222 31.700 0.053 0.000 0.807 677 N N -0.331 118.429 118.700 0.100 0.000 2.398 677 N HA 0.051 4.790 4.740 -0.002 0.000 0.188 677 N C 0.639 176.228 175.510 0.131 0.000 1.122 677 N CA 0.023 53.140 53.050 0.112 0.000 0.866 677 N CB 0.157 38.696 38.487 0.088 0.000 0.970 677 N HN 0.274 nan 8.380 nan 0.000 0.462 678 L N 2.257 123.557 121.223 0.129 0.000 2.363 678 L HA 0.142 4.480 4.340 -0.002 0.000 0.286 678 L C -0.022 176.936 176.870 0.147 0.000 1.106 678 L CA -0.015 54.898 54.840 0.122 0.000 0.859 678 L CB -0.156 41.976 42.059 0.121 0.000 1.223 678 L HN 0.155 nan 8.230 nan 0.000 0.446 679 L N 3.453 124.726 121.223 0.083 0.000 3.713 679 L HA -0.232 4.107 4.340 -0.002 0.000 0.499 679 L C 0.726 177.783 176.870 0.312 0.000 1.281 679 L CA 0.054 54.915 54.840 0.035 0.000 0.796 679 L CB -1.335 40.715 42.059 -0.014 0.000 1.535 679 L HN 0.739 nan 8.230 nan 0.000 0.851 680 S N -0.134 115.763 115.700 0.330 0.000 2.558 680 S HA 0.140 4.609 4.470 -0.002 0.000 0.291 680 S C 1.253 175.993 174.600 0.234 0.000 1.306 680 S CA -0.456 57.888 58.200 0.240 0.000 1.056 680 S CB 0.694 64.009 63.200 0.192 0.000 0.836 680 S HN 0.374 nan 8.310 nan 0.000 0.504 681 L N 3.852 125.117 121.223 0.070 0.000 2.549 681 L HA 0.036 4.375 4.340 -0.002 0.000 0.229 681 L C 1.877 178.859 176.870 0.188 0.000 1.158 681 L CA 1.340 56.192 54.840 0.020 0.000 0.842 681 L CB -0.458 41.257 42.059 -0.573 0.000 0.952 681 L HN 0.622 nan 8.230 nan 0.000 0.452 682 D N -1.193 119.328 120.400 0.201 0.000 2.271 682 D HA 0.108 4.747 4.640 -0.002 0.000 0.206 682 D C 1.941 178.304 176.300 0.106 0.000 0.967 682 D CA 1.122 55.267 54.000 0.243 0.000 0.867 682 D CB 0.540 41.456 40.800 0.194 0.000 0.960 682 D HN 0.323 nan 8.370 nan 0.000 0.509 683 A N -1.003 121.840 122.820 0.038 0.000 2.127 683 A HA 0.193 4.511 4.320 -0.002 0.000 0.204 683 A C 0.055 177.363 177.584 -0.460 0.000 1.243 683 A CA 0.075 51.980 52.037 -0.220 0.000 0.887 683 A CB 0.343 19.162 19.000 -0.302 0.000 0.933 683 A HN 0.067 nan 8.150 nan 0.000 0.479 684 Y N -2.152 118.129 120.300 -0.031 0.000 2.570 684 Y HA 0.619 5.168 4.550 -0.002 0.000 0.345 684 Y C -0.374 175.465 175.900 -0.103 0.000 1.014 684 Y CA -1.036 56.981 58.100 -0.138 0.000 1.063 684 Y CB 2.134 40.444 38.460 -0.251 0.000 1.272 684 Y HN -0.047 nan 8.280 nan 0.000 0.477 685 V N 3.432 123.335 119.914 -0.019 0.000 2.623 685 V HA 0.507 4.626 4.120 -0.002 0.000 0.304 685 V C -1.493 174.587 176.094 -0.023 0.000 1.054 685 V CA -0.973 61.352 62.300 0.040 0.000 0.882 685 V CB 0.792 32.584 31.823 -0.053 0.000 1.002 685 V HN 0.605 nan 8.190 nan 0.000 0.424 686 F N 6.146 126.235 119.950 0.231 0.000 2.427 686 F HA 0.364 4.890 4.527 -0.002 0.000 0.352 686 F C 1.159 177.088 175.800 0.215 0.000 1.100 686 F CA 0.252 58.393 58.000 0.235 0.000 1.191 686 F CB 0.736 39.950 39.000 0.357 0.000 1.128 686 F HN 0.774 nan 8.300 nan 0.000 0.533 687 N N 0.319 119.219 118.700 0.333 0.000 2.285 687 N HA -0.008 4.731 4.740 -0.002 0.000 0.262 687 N C 0.855 176.645 175.510 0.466 0.000 1.299 687 N CA -0.391 52.874 53.050 0.358 0.000 0.930 687 N CB 0.357 39.047 38.487 0.337 0.000 1.157 687 N HN 0.581 nan 8.380 nan 0.000 0.532 688 T N -1.495 113.381 114.554 0.537 0.000 3.163 688 T HA -0.079 4.270 4.350 -0.002 0.000 0.260 688 T C 0.529 175.349 174.700 0.202 0.000 1.156 688 T CA 0.806 63.106 62.100 0.334 0.000 1.072 688 T CB -0.594 68.354 68.868 0.133 0.000 0.937 688 T HN 0.624 nan 8.240 nan 0.000 0.528 689 E N -0.167 120.115 120.200 0.136 0.000 2.736 689 E HA 0.585 4.934 4.350 -0.002 0.000 0.208 689 E C 0.767 177.175 176.600 -0.320 0.000 0.996 689 E CA 0.429 56.802 56.400 -0.045 0.000 1.104 689 E CB -0.370 29.303 29.700 -0.043 0.000 1.111 689 E HN 0.260 nan 8.360 nan 0.000 0.455 690 A N 0.631 123.428 122.820 -0.040 0.000 2.861 690 A HA -0.223 4.096 4.320 -0.002 0.000 0.261 690 A C -0.396 177.214 177.584 0.042 0.000 1.351 690 A CA 1.257 53.234 52.037 -0.101 0.000 0.904 690 A CB -2.222 16.394 19.000 -0.640 0.000 1.076 690 A HN 0.499 nan 8.150 nan 0.000 0.729 691 H N 0.251 119.452 119.070 0.219 0.000 2.761 691 H HA 0.377 4.932 4.556 -0.002 0.000 0.284 691 H C -2.488 172.844 175.328 0.008 0.000 1.105 691 H CA -1.590 54.516 56.048 0.097 0.000 1.352 691 H CB 0.454 30.252 29.762 0.059 0.000 1.423 691 H HN 0.420 nan 8.280 nan 0.000 0.464 692 P HA 0.082 nan 4.420 nan 0.000 0.267 692 P C -0.348 176.854 177.300 -0.164 0.000 1.205 692 P CA 0.067 62.869 63.100 -0.496 0.000 0.765 692 P CB 1.127 32.316 31.700 -0.852 0.000 0.828 693 L N 5.366 126.522 121.223 -0.113 0.000 2.381 693 L HA 0.483 4.822 4.340 -0.002 0.000 0.268 693 L C -2.212 174.603 176.870 -0.091 0.000 0.997 693 L CA -2.898 51.899 54.840 -0.071 0.000 0.818 693 L CB 2.729 44.770 42.059 -0.031 0.000 1.310 693 L HN 0.179 nan 8.230 nan 0.000 0.416 694 P HA 0.114 nan 4.420 nan 0.000 0.271 694 P C -0.450 176.745 177.300 -0.175 0.000 1.216 694 P CA 0.054 62.979 63.100 -0.292 0.000 0.771 694 P CB 0.898 32.402 31.700 -0.327 0.000 0.864 695 I N 3.473 123.901 120.570 -0.236 0.000 2.588 695 I HA 0.061 4.230 4.170 -0.002 0.000 0.283 695 I C 0.979 177.087 176.117 -0.015 0.000 1.119 695 I CA -0.208 60.967 61.300 -0.209 0.000 1.419 695 I CB 0.158 38.045 38.000 -0.188 0.000 1.394 695 I HN 0.276 nan 8.210 nan 0.000 0.562 696 W N 4.890 126.101 121.300 -0.148 0.000 2.086 696 W HA 0.294 4.953 4.660 -0.002 0.000 0.355 696 W C 0.578 177.028 176.519 -0.114 0.000 1.313 696 W CA -0.653 56.622 57.345 -0.117 0.000 1.358 696 W CB -0.286 29.119 29.460 -0.091 0.000 1.166 696 W HN 0.329 nan 8.180 nan 0.000 0.630 697 T N 0.000 114.646 114.554 0.153 0.000 3.816 697 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 697 T CA 0.000 62.131 62.100 0.051 0.000 1.349 697 T CB 0.000 68.875 68.868 0.012 0.000 0.612 697 T HN 0.000 nan 8.240 nan 0.000 0.658