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 1evk_1_B DATA FIRST_RESID 242 DATA SEQUENCE RDHRKIGKQL DLYHMQEEAP GMVFWHNDGW TIFRELEVFV RSKLKEYQYQ DATA SEQUENCE EVKGPFMMDR VLWEKTGHWD NYKDAMFTTS SENREYCIKP MNCPGHVQIF DATA SEQUENCE NQGLKSYRDL PLRMAEFGSC HRNEPSGSLH GLMRVRGFTQ DDAHIFCTEE DATA SEQUENCE QIRDEVNGCI RLVYDMYSTF GFEKIVVKLS TRPEKRIGSD EMWDRAEADL DATA SEQUENCE AVALEENNIP FEYQLGEGAF YGPKIEFTLY DCLDRAWQCG TVQLDFSLPS DATA SEQUENCE RLSASYVGED NERKVPVMIH RAILGSMERF IGILTEEFAG FFPTWLAPVQ DATA SEQUENCE VVIMNITDSQ SEYVNELTQK LSNAGIRVKA DLRNEKIGFK IREHTLRRVP DATA SEQUENCE YMLVCGDKEV ESGKVAVRTR RGKDLGSMDV NEVIEKLQQE IRSRSLKQLE DATA SEQUENCE E 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 242 R HA 0.000 nan 4.340 nan 0.000 0.208 242 R C 0.000 176.360 176.300 0.100 0.000 0.893 242 R CA 0.000 56.145 56.100 0.075 0.000 0.921 242 R CB 0.000 30.343 30.300 0.073 0.000 0.687 243 D N 1.093 121.543 120.400 0.082 0.000 2.412 243 D HA 0.044 4.686 4.640 0.003 0.000 0.224 243 D C 1.420 177.750 176.300 0.050 0.000 1.093 243 D CA -0.296 53.747 54.000 0.073 0.000 0.850 243 D CB 0.646 41.459 40.800 0.022 0.000 1.046 243 D HN 0.361 nan 8.370 nan 0.000 0.507 244 H N 4.180 123.299 119.070 0.081 0.000 2.457 244 H HA -0.083 4.475 4.556 0.003 0.000 0.297 244 H C 1.017 176.427 175.328 0.137 0.000 1.092 244 H CA 0.874 56.984 56.048 0.105 0.000 1.309 244 H CB 0.166 29.979 29.762 0.085 0.000 1.382 244 H HN 0.356 nan 8.280 nan 0.000 0.535 245 R N 0.427 120.595 120.500 -0.554 0.000 2.075 245 R HA -0.077 4.265 4.340 0.003 0.000 0.232 245 R C 2.433 178.631 176.300 -0.170 0.000 1.126 245 R CA 1.514 57.407 56.100 -0.345 0.000 0.963 245 R CB 0.009 30.076 30.300 -0.387 0.000 0.858 245 R HN 0.189 nan 8.270 nan 0.000 0.435 246 K N 1.259 121.590 120.400 -0.115 0.000 2.076 246 K HA 0.018 4.341 4.320 0.003 0.000 0.204 246 K C 1.776 178.353 176.600 -0.039 0.000 1.051 246 K CA 1.134 57.379 56.287 -0.070 0.000 0.949 246 K CB -0.127 32.349 32.500 -0.040 0.000 0.726 246 K HN 0.050 nan 8.250 nan 0.000 0.443 247 I N 0.169 120.743 120.570 0.006 0.000 2.286 247 I HA -0.181 3.991 4.170 0.003 0.000 0.248 247 I C 2.215 178.366 176.117 0.058 0.000 1.115 247 I CA 1.445 62.772 61.300 0.045 0.000 1.392 247 I CB -0.625 37.430 38.000 0.091 0.000 1.065 247 I HN 0.363 nan 8.210 nan 0.000 0.418 248 G N 0.678 109.514 108.800 0.061 0.000 2.432 248 G HA2 -0.282 3.680 3.960 0.003 0.000 0.219 248 G HA3 -0.282 3.680 3.960 0.003 0.000 0.219 248 G C 1.732 176.511 174.900 -0.202 0.000 1.135 248 G CA 0.805 45.901 45.100 -0.006 0.000 0.767 248 G HN 0.327 nan 8.290 nan 0.000 0.550 249 K N -0.167 120.114 120.400 -0.198 0.000 2.137 249 K HA 0.050 4.372 4.320 0.003 0.000 0.202 249 K C 2.585 179.137 176.600 -0.079 0.000 1.052 249 K CA 0.703 56.886 56.287 -0.174 0.000 0.961 249 K CB -0.097 32.309 32.500 -0.156 0.000 0.741 249 K HN 0.321 nan 8.250 nan 0.000 0.452 250 Q N 0.215 119.985 119.800 -0.050 0.000 2.084 250 Q HA -0.079 4.263 4.340 0.003 0.000 0.202 250 Q C 1.487 177.484 176.000 -0.005 0.000 0.978 250 Q CA 1.191 56.978 55.803 -0.026 0.000 0.844 250 Q CB 0.110 28.834 28.738 -0.023 0.000 0.898 250 Q HN 0.329 nan 8.270 nan 0.000 0.426 251 L N 0.327 121.565 121.223 0.024 0.000 2.653 251 L HA 0.116 4.458 4.340 0.003 0.000 0.231 251 L C -0.131 176.787 176.870 0.079 0.000 1.153 251 L CA -0.231 54.643 54.840 0.058 0.000 0.933 251 L CB -0.009 42.117 42.059 0.110 0.000 1.175 251 L HN 0.198 nan 8.230 nan 0.000 0.473 252 D N 0.512 120.946 120.400 0.057 0.000 2.708 252 D HA -0.212 4.430 4.640 0.003 0.000 0.236 252 D C 0.920 177.305 176.300 0.142 0.000 1.146 252 D CA 0.567 54.636 54.000 0.115 0.000 0.662 252 D CB -0.854 40.040 40.800 0.156 0.000 1.059 252 D HN 0.284 nan 8.370 nan 0.000 0.428 253 L N -0.927 120.336 121.223 0.068 0.000 2.068 253 L HA 0.046 4.388 4.340 0.003 0.000 0.204 253 L C 1.320 178.269 176.870 0.133 0.000 1.076 253 L CA 1.241 56.202 54.840 0.202 0.000 0.753 253 L CB -0.252 42.012 42.059 0.342 0.000 0.910 253 L HN 0.448 nan 8.230 nan 0.000 0.439 254 Y N -2.368 117.713 120.300 -0.365 0.000 2.895 254 Y HA 0.552 5.105 4.550 0.003 0.000 0.339 254 Y C -0.822 174.744 175.900 -0.555 0.000 1.363 254 Y CA -1.677 56.020 58.100 -0.672 0.000 1.085 254 Y CB 0.708 38.753 38.460 -0.691 0.000 1.500 254 Y HN 0.042 nan 8.280 nan 0.000 0.442 255 H N 0.777 119.557 119.070 -0.483 0.000 3.003 255 H HA 0.689 5.247 4.556 0.003 0.000 0.327 255 H C -2.080 173.302 175.328 0.090 0.000 1.353 255 H CA -1.236 54.618 56.048 -0.323 0.000 1.142 255 H CB 1.721 31.356 29.762 -0.211 0.000 1.864 255 H HN 0.903 nan 8.280 nan 0.000 0.529 256 M N 1.637 121.261 119.600 0.040 0.000 2.619 256 M HA 0.335 4.817 4.480 0.003 0.000 0.297 256 M C -1.161 175.244 176.300 0.174 0.000 1.229 256 M CA -0.761 54.599 55.300 0.101 0.000 0.860 256 M CB 3.325 36.007 32.600 0.136 0.000 1.741 256 M HN 0.748 nan 8.290 nan 0.000 0.462 257 Q N -0.183 119.724 119.800 0.177 0.000 2.462 257 Q HA 0.365 4.707 4.340 0.003 0.000 0.285 257 Q C -0.211 175.866 176.000 0.128 0.000 1.035 257 Q CA -0.794 55.089 55.803 0.135 0.000 0.799 257 Q CB 1.999 30.795 28.738 0.097 0.000 1.452 257 Q HN 0.811 nan 8.270 nan 0.000 0.404 258 E N 0.871 121.124 120.200 0.088 0.000 2.219 258 E HA -0.237 4.115 4.350 0.003 0.000 0.198 258 E C 0.888 177.543 176.600 0.092 0.000 0.998 258 E CA 1.884 58.332 56.400 0.080 0.000 0.818 258 E CB 0.351 30.084 29.700 0.055 0.000 0.741 258 E HN 0.687 nan 8.360 nan 0.000 0.477 259 E N -0.483 119.779 120.200 0.104 0.000 2.478 259 E HA -0.046 4.306 4.350 0.003 0.000 0.198 259 E C 0.264 176.938 176.600 0.123 0.000 1.046 259 E CA 0.654 57.117 56.400 0.105 0.000 0.870 259 E CB 0.374 30.136 29.700 0.103 0.000 0.818 259 E HN 0.203 nan 8.360 nan 0.000 0.527 260 A N 2.534 125.445 122.820 0.152 0.000 3.300 260 A HA 0.335 4.657 4.320 0.003 0.000 0.300 260 A C -2.672 174.990 177.584 0.130 0.000 1.099 260 A CA -1.261 50.854 52.037 0.129 0.000 0.846 260 A CB 0.533 19.610 19.000 0.129 0.000 1.255 260 A HN -0.084 nan 8.150 nan 0.000 0.519 261 P HA 0.254 nan 4.420 nan 0.000 0.267 261 P C 0.987 178.369 177.300 0.136 0.000 1.205 261 P CA 1.761 64.936 63.100 0.124 0.000 0.765 261 P CB 0.964 32.736 31.700 0.119 0.000 0.828 262 G N 2.344 111.218 108.800 0.125 0.000 2.153 262 G HA2 -0.261 3.701 3.960 0.003 0.000 0.252 262 G HA3 -0.261 3.701 3.960 0.003 0.000 0.252 262 G C -0.048 174.926 174.900 0.124 0.000 0.994 262 G CA 0.091 45.270 45.100 0.132 0.000 0.698 262 G HN 0.525 nan 8.290 nan 0.000 0.521 263 M N 0.245 119.896 119.600 0.084 0.000 2.263 263 M HA 0.480 4.962 4.480 0.003 0.000 0.295 263 M C 0.002 176.266 176.300 -0.060 0.000 1.028 263 M CA -0.783 54.532 55.300 0.025 0.000 0.921 263 M CB 2.744 35.347 32.600 0.005 0.000 1.601 263 M HN -0.085 nan 8.290 nan 0.000 0.440 264 V N 3.003 122.845 119.914 -0.119 0.000 2.607 264 V HA 0.363 4.485 4.120 0.003 0.000 0.289 264 V C -0.694 175.154 176.094 -0.411 0.000 1.053 264 V CA -0.201 61.929 62.300 -0.284 0.000 0.996 264 V CB 0.917 32.397 31.823 -0.572 0.000 0.995 264 V HN 0.550 nan 8.190 nan 0.000 0.476 265 F N 2.699 122.383 119.950 -0.443 0.000 2.361 265 F HA 0.443 4.972 4.527 0.003 0.000 0.364 265 F C -0.227 175.427 175.800 -0.244 0.000 1.117 265 F CA -0.522 57.299 58.000 -0.298 0.000 1.071 265 F CB 0.979 39.732 39.000 -0.411 0.000 1.188 265 F HN 0.455 nan 8.300 nan 0.000 0.464 266 W N 3.862 125.283 121.300 0.201 0.000 2.331 266 W HA 0.340 5.001 4.660 0.003 0.000 0.306 266 W C 0.302 177.042 176.519 0.368 0.000 1.162 266 W CA -0.358 57.148 57.345 0.268 0.000 1.232 266 W CB 0.233 29.840 29.460 0.245 0.000 1.235 266 W HN 0.401 nan 8.180 nan 0.000 0.479 267 H N 1.309 120.629 119.070 0.417 0.000 2.534 267 H HA -0.001 4.557 4.556 0.003 0.000 0.364 267 H C 1.560 177.082 175.328 0.323 0.000 1.328 267 H CA -0.464 55.759 56.048 0.292 0.000 1.415 267 H CB 0.410 30.305 29.762 0.222 0.000 1.573 267 H HN 0.454 nan 8.280 nan 0.000 0.601 268 N N 0.501 119.413 118.700 0.354 0.000 2.049 268 N HA -0.237 4.505 4.740 0.003 0.000 0.198 268 N C 0.538 176.220 175.510 0.287 0.000 1.030 268 N CA 2.042 55.263 53.050 0.285 0.000 0.870 268 N CB 0.059 38.653 38.487 0.177 0.000 1.045 268 N HN 0.494 nan 8.380 nan 0.000 0.434 269 D N -0.513 120.038 120.400 0.251 0.000 2.144 269 D HA -0.043 4.599 4.640 0.003 0.000 0.200 269 D C 1.838 178.257 176.300 0.198 0.000 0.978 269 D CA 1.197 55.305 54.000 0.179 0.000 0.833 269 D CB -0.811 40.076 40.800 0.145 0.000 0.961 269 D HN 0.496 nan 8.370 nan 0.000 0.470 270 G N -0.224 108.792 108.800 0.361 0.000 2.402 270 G HA2 -0.240 3.722 3.960 0.003 0.000 0.216 270 G HA3 -0.240 3.722 3.960 0.003 0.000 0.216 270 G C 1.466 176.638 174.900 0.454 0.000 1.162 270 G CA 0.161 45.569 45.100 0.513 0.000 0.777 270 G HN 0.317 nan 8.290 nan 0.000 0.539 271 W N 1.483 122.935 121.300 0.253 0.000 2.374 271 W HA -0.118 4.543 4.660 0.003 0.000 0.288 271 W C 2.166 178.664 176.519 -0.035 0.000 1.218 271 W CA 1.414 58.765 57.345 0.010 0.000 1.245 271 W CB -0.047 29.439 29.460 0.044 0.000 1.126 271 W HN 0.187 nan 8.180 nan 0.000 0.545 272 T N 1.546 116.099 114.554 -0.001 0.000 2.746 272 T HA -0.205 4.147 4.350 0.003 0.000 0.267 272 T C 1.737 176.305 174.700 -0.220 0.000 1.039 272 T CA 1.848 63.871 62.100 -0.127 0.000 1.142 272 T CB -0.351 68.496 68.868 -0.036 0.000 0.866 272 T HN 0.129 nan 8.240 nan 0.000 0.444 273 I N 0.124 120.566 120.570 -0.214 0.000 2.252 273 I HA -0.113 4.059 4.170 0.003 0.000 0.245 273 I C 2.117 178.051 176.117 -0.306 0.000 1.102 273 I CA 1.154 62.263 61.300 -0.318 0.000 1.385 273 I CB -0.378 37.371 38.000 -0.418 0.000 1.064 273 I HN 0.148 nan 8.210 nan 0.000 0.414 274 F N 2.135 121.745 119.950 -0.567 0.000 2.095 274 F HA -0.198 4.331 4.527 0.003 0.000 0.298 274 F C 2.685 178.047 175.800 -0.731 0.000 1.104 274 F CA 1.671 59.229 58.000 -0.736 0.000 1.232 274 F CB -0.366 37.955 39.000 -1.131 0.000 0.987 274 F HN -0.128 nan 8.300 nan 0.000 0.475 275 R N -0.392 119.792 120.500 -0.527 0.000 2.115 275 R HA -0.165 4.177 4.340 0.003 0.000 0.230 275 R C 2.066 178.230 176.300 -0.227 0.000 1.111 275 R CA 1.419 57.230 56.100 -0.483 0.000 0.976 275 R CB -0.418 29.529 30.300 -0.589 0.000 0.870 275 R HN 0.202 nan 8.270 nan 0.000 0.445 276 E N 1.017 121.121 120.200 -0.160 0.000 2.106 276 E HA -0.071 4.281 4.350 0.003 0.000 0.192 276 E C 1.815 178.526 176.600 0.185 0.000 0.984 276 E CA 0.757 57.168 56.400 0.018 0.000 0.806 276 E CB -0.114 29.568 29.700 -0.030 0.000 0.750 276 E HN 0.207 nan 8.360 nan 0.000 0.458 277 L N 0.285 121.545 121.223 0.061 0.000 2.083 277 L HA -0.183 4.159 4.340 0.003 0.000 0.209 277 L C 2.437 179.416 176.870 0.182 0.000 1.083 277 L CA 1.535 56.509 54.840 0.224 0.000 0.752 277 L CB -0.252 41.795 42.059 -0.021 0.000 0.899 277 L HN 0.279 nan 8.230 nan 0.000 0.433 278 E N -0.542 119.611 120.200 -0.079 0.000 2.077 278 E HA -0.210 4.142 4.350 0.003 0.000 0.193 278 E C 2.186 178.741 176.600 -0.075 0.000 0.989 278 E CA 1.413 57.649 56.400 -0.273 0.000 0.800 278 E CB 0.152 29.552 29.700 -0.500 0.000 0.746 278 E HN 0.263 nan 8.360 nan 0.000 0.452 279 V N 0.975 120.896 119.914 0.011 0.000 2.343 279 V HA -0.245 3.877 4.120 0.003 0.000 0.247 279 V C 2.057 178.241 176.094 0.150 0.000 1.051 279 V CA 1.879 64.222 62.300 0.071 0.000 1.036 279 V CB -0.624 31.252 31.823 0.088 0.000 0.654 279 V HN 0.360 nan 8.190 nan 0.000 0.451 280 F N 0.852 120.858 119.950 0.093 0.000 2.075 280 F HA -0.165 4.364 4.527 0.004 0.000 0.297 280 F C 2.249 178.082 175.800 0.055 0.000 1.113 280 F CA 1.851 59.884 58.000 0.054 0.000 1.218 280 F CB -0.691 38.406 39.000 0.161 0.000 0.984 280 F HN -0.031 nan 8.300 nan 0.000 0.472 281 V N 1.358 121.218 119.914 -0.090 0.000 2.332 281 V HA -0.323 3.799 4.120 0.003 0.000 0.248 281 V C 2.594 178.616 176.094 -0.120 0.000 1.055 281 V CA 2.366 64.546 62.300 -0.201 0.000 1.038 281 V CB -0.736 31.193 31.823 0.176 0.000 0.651 281 V HN 0.308 nan 8.190 nan 0.000 0.450 282 R N 0.616 121.160 120.500 0.073 0.000 2.120 282 R HA -0.150 4.192 4.340 0.003 0.000 0.234 282 R C 2.592 178.880 176.300 -0.019 0.000 1.123 282 R CA 1.646 57.788 56.100 0.069 0.000 0.975 282 R CB -0.549 29.822 30.300 0.118 0.000 0.866 282 R HN 0.723 nan 8.270 nan 0.000 0.446 283 S N 0.783 116.447 115.700 -0.059 0.000 2.399 283 S HA -0.094 4.378 4.470 0.003 0.000 0.231 283 S C 1.777 176.326 174.600 -0.085 0.000 1.022 283 S CA 0.801 58.968 58.200 -0.054 0.000 0.983 283 S CB 0.027 63.205 63.200 -0.037 0.000 0.803 283 S HN 0.102 nan 8.310 nan 0.000 0.480 284 K N 1.445 121.711 120.400 -0.223 0.000 2.103 284 K HA 0.237 4.559 4.320 0.003 0.000 0.204 284 K C 2.149 178.712 176.600 -0.063 0.000 1.052 284 K CA 0.736 56.906 56.287 -0.196 0.000 0.945 284 K CB -0.784 31.414 32.500 -0.502 0.000 0.722 284 K HN 0.442 nan 8.250 nan 0.000 0.443 285 L N 0.994 122.139 121.223 -0.130 0.000 2.083 285 L HA -0.171 4.171 4.340 0.003 0.000 0.209 285 L C 2.669 179.621 176.870 0.137 0.000 1.083 285 L CA 1.312 56.122 54.840 -0.051 0.000 0.752 285 L CB -0.411 41.584 42.059 -0.107 0.000 0.899 285 L HN 0.198 nan 8.230 nan 0.000 0.433 286 K N 0.660 121.108 120.400 0.079 0.000 2.001 286 K HA -0.240 4.082 4.320 0.003 0.000 0.208 286 K C 2.105 178.763 176.600 0.096 0.000 1.048 286 K CA 1.638 57.973 56.287 0.080 0.000 0.932 286 K CB -0.057 32.469 32.500 0.044 0.000 0.715 286 K HN 0.248 nan 8.250 nan 0.000 0.437 287 E N -0.567 119.699 120.200 0.110 0.000 2.118 287 E HA -0.210 4.142 4.350 0.003 0.000 0.195 287 E C 0.990 177.633 176.600 0.073 0.000 0.992 287 E CA 1.214 57.667 56.400 0.088 0.000 0.804 287 E CB -0.037 29.738 29.700 0.124 0.000 0.741 287 E HN 0.428 nan 8.360 nan 0.000 0.458 288 Y N 0.925 121.263 120.300 0.063 0.000 2.461 288 Y HA 0.175 4.727 4.550 0.004 0.000 0.277 288 Y C -0.060 175.894 175.900 0.090 0.000 1.182 288 Y CA 0.373 58.542 58.100 0.116 0.000 1.276 288 Y CB 0.120 38.724 38.460 0.241 0.000 1.087 288 Y HN 0.043 nan 8.280 nan 0.000 0.519 289 Q N -0.597 119.310 119.800 0.178 0.000 2.455 289 Q HA -0.258 4.084 4.340 0.003 0.000 0.343 289 Q C -1.609 174.384 176.000 -0.012 0.000 1.458 289 Q CA 0.483 56.320 55.803 0.056 0.000 0.923 289 Q CB -2.123 26.593 28.738 -0.037 0.000 1.149 289 Q HN 0.483 nan 8.270 nan 0.000 0.357 290 Y N -0.233 120.073 120.300 0.010 0.000 2.485 290 Y HA 0.353 4.905 4.550 0.004 0.000 0.345 290 Y C 0.831 176.720 175.900 -0.018 0.000 0.998 290 Y CA -0.819 57.273 58.100 -0.012 0.000 1.059 290 Y CB 1.547 39.981 38.460 -0.044 0.000 1.234 290 Y HN 0.214 nan 8.280 nan 0.000 0.461 291 Q N 1.177 121.057 119.800 0.133 0.000 2.249 291 Q HA 0.342 4.684 4.340 0.003 0.000 0.226 291 Q C -0.885 175.154 176.000 0.066 0.000 0.983 291 Q CA -0.788 55.057 55.803 0.070 0.000 0.930 291 Q CB 1.491 30.248 28.738 0.033 0.000 1.193 291 Q HN 0.579 nan 8.270 nan 0.000 0.508 292 E N 0.834 121.058 120.200 0.041 0.000 2.246 292 E HA 0.441 4.793 4.350 0.003 0.000 0.266 292 E C -1.452 175.171 176.600 0.038 0.000 0.880 292 E CA -0.546 55.873 56.400 0.031 0.000 0.762 292 E CB 1.674 31.414 29.700 0.067 0.000 1.180 292 E HN 0.454 nan 8.360 nan 0.000 0.416 293 V N 0.943 120.875 119.914 0.031 0.000 3.119 293 V HA 0.798 4.920 4.120 0.003 0.000 0.311 293 V C -1.209 174.958 176.094 0.121 0.000 1.259 293 V CA -0.905 61.429 62.300 0.057 0.000 1.067 293 V CB 2.005 33.838 31.823 0.016 0.000 1.123 293 V HN 0.559 nan 8.190 nan 0.000 0.463 294 K N -0.113 120.369 120.400 0.136 0.000 2.553 294 K HA 0.758 5.080 4.320 0.003 0.000 0.250 294 K C -0.355 176.345 176.600 0.167 0.000 0.953 294 K CA 0.486 56.873 56.287 0.168 0.000 0.800 294 K CB 1.525 34.111 32.500 0.144 0.000 1.243 294 K HN 1.370 nan 8.250 nan 0.000 0.435 295 G N 2.899 111.816 108.800 0.195 0.000 2.521 295 G HA2 0.584 4.546 3.960 0.003 0.000 0.323 295 G HA3 0.584 4.546 3.960 0.003 0.000 0.323 295 G C -2.295 172.703 174.900 0.163 0.000 1.211 295 G CA -1.441 43.762 45.100 0.171 0.000 0.979 295 G HN 0.564 nan 8.290 nan 0.000 0.490 296 P HA 0.061 nan 4.420 nan 0.000 0.269 296 P C 0.128 177.565 177.300 0.229 0.000 1.209 296 P CA -0.381 62.822 63.100 0.172 0.000 0.776 296 P CB 1.122 32.905 31.700 0.138 0.000 0.876 297 F N 2.421 122.421 119.950 0.083 0.000 2.293 297 F HA 0.009 4.538 4.527 0.003 0.000 0.300 297 F C 1.139 177.010 175.800 0.118 0.000 1.086 297 F CA 0.856 58.907 58.000 0.085 0.000 1.375 297 F CB 0.115 39.136 39.000 0.035 0.000 1.045 297 F HN 0.317 nan 8.300 nan 0.000 0.516 298 M N -0.595 119.114 119.600 0.182 0.000 2.569 298 M HA 0.537 5.019 4.480 0.003 0.000 0.279 298 M C -1.531 174.957 176.300 0.313 0.000 1.253 298 M CA -0.762 54.648 55.300 0.184 0.000 0.867 298 M CB 2.844 35.534 32.600 0.150 0.000 1.727 298 M HN -0.142 nan 8.290 nan 0.000 0.467 299 M N 0.802 120.725 119.600 0.539 0.000 2.575 299 M HA 0.353 4.835 4.480 0.003 0.000 0.284 299 M C -1.359 175.316 176.300 0.626 0.000 1.253 299 M CA -0.746 54.858 55.300 0.508 0.000 0.861 299 M CB 2.382 35.119 32.600 0.228 0.000 1.733 299 M HN 0.835 nan 8.290 nan 0.000 0.462 300 D N 1.928 122.544 120.400 0.360 0.000 2.533 300 D HA -0.034 4.608 4.640 0.003 0.000 0.236 300 D C 1.003 177.372 176.300 0.115 0.000 1.137 300 D CA 0.682 54.680 54.000 -0.003 0.000 0.867 300 D CB 0.938 41.682 40.800 -0.093 0.000 1.170 300 D HN 0.597 nan 8.370 nan 0.000 0.474 301 R N 3.080 123.586 120.500 0.011 0.000 2.139 301 R HA -0.149 4.193 4.340 0.003 0.000 0.243 301 R C 1.614 177.903 176.300 -0.019 0.000 1.145 301 R CA 1.286 57.411 56.100 0.042 0.000 0.976 301 R CB -0.069 30.038 30.300 -0.321 0.000 0.866 301 R HN 0.398 nan 8.270 nan 0.000 0.449 302 V N 1.336 121.190 119.914 -0.100 0.000 2.490 302 V HA -0.227 3.895 4.120 0.003 0.000 0.250 302 V C 2.217 178.283 176.094 -0.046 0.000 1.061 302 V CA 1.515 63.763 62.300 -0.088 0.000 1.064 302 V CB -0.480 31.285 31.823 -0.097 0.000 0.670 302 V HN 0.375 nan 8.190 nan 0.000 0.461 303 L N -0.519 120.652 121.223 -0.086 0.000 2.027 303 L HA -0.070 4.272 4.340 0.003 0.000 0.206 303 L C 2.078 178.845 176.870 -0.171 0.000 1.074 303 L CA 1.920 56.642 54.840 -0.197 0.000 0.745 303 L CB -0.637 41.187 42.059 -0.391 0.000 0.898 303 L HN 0.391 nan 8.230 nan 0.000 0.433 304 W N 0.345 121.692 121.300 0.079 0.000 2.421 304 W HA -0.091 4.571 4.660 0.004 0.000 0.270 304 W C 2.377 179.045 176.519 0.248 0.000 1.233 304 W CA 1.017 58.472 57.345 0.184 0.000 1.226 304 W CB -0.252 29.343 29.460 0.226 0.000 1.121 304 W HN 0.231 nan 8.180 nan 0.000 0.579 305 E N 0.398 120.781 120.200 0.306 0.000 2.107 305 E HA -0.153 4.200 4.350 0.003 0.000 0.191 305 E C 1.964 178.683 176.600 0.197 0.000 0.982 305 E CA 0.837 57.388 56.400 0.252 0.000 0.809 305 E CB -0.214 29.527 29.700 0.069 0.000 0.756 305 E HN 0.234 nan 8.360 nan 0.000 0.459 306 K N 0.304 120.781 120.400 0.128 0.000 2.147 306 K HA -0.109 4.213 4.320 0.003 0.000 0.205 306 K C 2.274 178.964 176.600 0.149 0.000 1.049 306 K CA 1.637 57.985 56.287 0.102 0.000 0.936 306 K CB 0.004 32.529 32.500 0.041 0.000 0.722 306 K HN 0.206 nan 8.250 nan 0.000 0.446 307 T N -3.722 110.959 114.554 0.211 0.000 3.023 307 T HA 0.074 4.426 4.350 0.003 0.000 0.266 307 T C 1.427 176.359 174.700 0.387 0.000 1.093 307 T CA 0.961 63.243 62.100 0.304 0.000 1.129 307 T CB 0.283 69.425 68.868 0.457 0.000 0.899 307 T HN 0.338 nan 8.240 nan 0.000 0.491 308 G N 0.351 109.333 108.800 0.303 0.000 2.195 308 G HA2 -0.263 3.699 3.960 0.003 0.000 0.224 308 G HA3 -0.263 3.699 3.960 0.003 0.000 0.224 308 G C 0.537 175.308 174.900 -0.215 0.000 0.990 308 G CA 0.425 45.583 45.100 0.096 0.000 0.639 308 G HN 0.607 nan 8.290 nan 0.000 0.514 309 H N -1.418 117.749 119.070 0.161 0.000 2.387 309 H HA 0.005 4.563 4.556 0.003 0.000 0.299 309 H C 2.141 177.575 175.328 0.176 0.000 1.090 309 H CA 2.105 58.265 56.048 0.188 0.000 1.332 309 H CB -0.039 30.089 29.762 0.610 0.000 1.386 309 H HN 0.566 nan 8.280 nan 0.000 0.516 310 W N 1.593 123.027 121.300 0.224 0.000 2.355 310 W HA -0.181 4.482 4.660 0.004 0.000 0.309 310 W C 0.954 177.490 176.519 0.028 0.000 1.206 310 W CA 1.477 58.899 57.345 0.130 0.000 1.284 310 W CB -0.029 29.512 29.460 0.136 0.000 1.145 310 W HN 0.252 nan 8.180 nan 0.000 0.502 311 D N -0.235 120.195 120.400 0.050 0.000 2.149 311 D HA -0.132 4.510 4.640 0.003 0.000 0.201 311 D C 1.081 177.267 176.300 -0.191 0.000 0.972 311 D CA 1.389 55.344 54.000 -0.074 0.000 0.835 311 D CB -0.420 40.379 40.800 -0.001 0.000 0.966 311 D HN 0.353 nan 8.370 nan 0.000 0.476 312 N N -1.494 117.023 118.700 -0.305 0.000 2.205 312 N HA 0.025 4.767 4.740 0.003 0.000 0.201 312 N C 0.313 175.748 175.510 -0.126 0.000 1.128 312 N CA -0.005 52.853 53.050 -0.320 0.000 0.867 312 N CB 0.646 38.747 38.487 -0.643 0.000 0.996 312 N HN 0.046 nan 8.380 nan 0.000 0.503 313 Y N 0.207 120.337 120.300 -0.283 0.000 2.728 313 Y HA 0.295 4.847 4.550 0.003 0.000 0.256 313 Y C 1.516 177.303 175.900 -0.189 0.000 1.112 313 Y CA -0.559 57.471 58.100 -0.117 0.000 1.240 313 Y CB 0.406 38.932 38.460 0.110 0.000 1.337 313 Y HN -0.208 nan 8.280 nan 0.000 0.559 314 K N 0.490 120.695 120.400 -0.326 0.000 2.089 314 K HA -0.237 4.085 4.320 0.003 0.000 0.210 314 K C 0.986 177.299 176.600 -0.477 0.000 1.048 314 K CA 2.555 58.465 56.287 -0.628 0.000 0.926 314 K CB -0.020 31.850 32.500 -1.050 0.000 0.714 314 K HN 0.189 nan 8.250 nan 0.000 0.448 315 D N -0.149 120.014 120.400 -0.396 0.000 2.178 315 D HA -0.111 4.531 4.640 0.003 0.000 0.201 315 D C 1.474 177.563 176.300 -0.351 0.000 0.980 315 D CA 1.356 55.155 54.000 -0.334 0.000 0.842 315 D CB -0.059 40.575 40.800 -0.276 0.000 0.948 315 D HN 0.424 nan 8.370 nan 0.000 0.472 316 A N -0.409 122.156 122.820 -0.425 0.000 2.251 316 A HA 0.157 4.479 4.320 0.003 0.000 0.209 316 A C 0.912 178.316 177.584 -0.300 0.000 1.187 316 A CA 0.042 51.837 52.037 -0.403 0.000 0.823 316 A CB -0.161 18.468 19.000 -0.619 0.000 0.846 316 A HN 0.102 nan 8.150 nan 0.000 0.486 317 M N -0.244 119.197 119.600 -0.265 0.000 2.264 317 M HA 0.432 4.914 4.480 0.003 0.000 0.352 317 M C -1.224 174.960 176.300 -0.194 0.000 1.173 317 M CA -0.353 54.847 55.300 -0.168 0.000 1.075 317 M CB 1.123 33.661 32.600 -0.104 0.000 1.621 317 M HN 0.201 nan 8.290 nan 0.000 0.457 318 F N 1.365 121.290 119.950 -0.041 0.000 2.410 318 F HA 0.364 4.893 4.527 0.003 0.000 0.348 318 F C 0.959 176.756 175.800 -0.005 0.000 1.106 318 F CA -0.213 57.777 58.000 -0.018 0.000 1.163 318 F CB 1.191 40.170 39.000 -0.036 0.000 1.129 318 F HN 0.468 nan 8.300 nan 0.000 0.516 319 T N -0.459 114.233 114.554 0.231 0.000 2.908 319 T HA 0.760 5.112 4.350 0.003 0.000 0.290 319 T C -0.439 174.372 174.700 0.184 0.000 1.034 319 T CA -0.713 61.504 62.100 0.195 0.000 1.010 319 T CB 2.030 71.026 68.868 0.213 0.000 1.068 319 T HN 0.628 nan 8.240 nan 0.000 0.481 320 T N 0.006 114.673 114.554 0.187 0.000 2.792 320 T HA 0.749 5.101 4.350 0.003 0.000 0.303 320 T C -1.341 173.496 174.700 0.228 0.000 1.310 320 T CA -0.307 61.899 62.100 0.177 0.000 1.007 320 T CB 1.420 70.379 68.868 0.152 0.000 1.335 320 T HN 1.320 nan 8.240 nan 0.000 0.504 321 S N 0.561 116.384 115.700 0.205 0.000 2.661 321 S HA 0.880 5.352 4.470 0.003 0.000 0.285 321 S C -0.957 173.782 174.600 0.231 0.000 1.138 321 S CA -0.702 57.643 58.200 0.241 0.000 0.855 321 S CB 1.643 64.919 63.200 0.128 0.000 1.136 321 S HN 1.145 nan 8.310 nan 0.000 0.484 322 S N -0.017 115.846 115.700 0.271 0.000 2.582 322 S HA 0.379 4.851 4.470 0.003 0.000 0.287 322 S C -1.154 173.559 174.600 0.188 0.000 1.146 322 S CA -0.412 57.908 58.200 0.200 0.000 0.941 322 S CB 0.353 63.650 63.200 0.160 0.000 1.115 322 S HN 0.971 nan 8.310 nan 0.000 0.458 323 E N 3.094 123.358 120.200 0.108 0.000 2.297 323 E HA -0.211 4.141 4.350 0.003 0.000 0.228 323 E C -0.283 176.354 176.600 0.063 0.000 1.213 323 E CA 0.630 57.078 56.400 0.079 0.000 0.712 323 E CB -1.379 28.372 29.700 0.084 0.000 1.202 323 E HN 0.780 nan 8.360 nan 0.000 0.376 324 N N -0.993 117.738 118.700 0.051 0.000 2.782 324 N HA -0.199 4.543 4.740 0.003 0.000 0.251 324 N C -0.412 175.092 175.510 -0.010 0.000 1.101 324 N CA 1.433 54.495 53.050 0.020 0.000 0.764 324 N CB -0.608 37.886 38.487 0.011 0.000 1.122 324 N HN 0.411 nan 8.380 nan 0.000 0.561 325 R N 0.450 120.949 120.500 -0.002 0.000 2.740 325 R HA 0.387 4.729 4.340 0.003 0.000 0.282 325 R C -0.219 175.960 176.300 -0.201 0.000 0.969 325 R CA -0.552 55.463 56.100 -0.141 0.000 0.918 325 R CB 2.021 32.205 30.300 -0.193 0.000 1.175 325 R HN 0.094 nan 8.270 nan 0.000 0.464 326 E N 1.739 121.738 120.200 -0.334 0.000 2.191 326 E HA 0.310 4.662 4.350 0.003 0.000 0.278 326 E C -1.339 175.010 176.600 -0.419 0.000 0.972 326 E CA -0.456 55.803 56.400 -0.235 0.000 0.804 326 E CB 1.279 30.864 29.700 -0.193 0.000 1.110 326 E HN 0.361 nan 8.360 nan 0.000 0.394 327 Y N 0.552 120.888 120.300 0.060 0.000 2.477 327 Y HA 0.311 4.863 4.550 0.003 0.000 0.347 327 Y C -0.413 175.544 175.900 0.094 0.000 0.981 327 Y CA -0.888 57.279 58.100 0.112 0.000 1.033 327 Y CB 1.432 39.961 38.460 0.115 0.000 1.245 327 Y HN 0.446 nan 8.280 nan 0.000 0.455 328 C N 4.306 123.745 119.300 0.232 0.000 2.295 328 C HA 0.522 4.984 4.460 0.003 0.000 0.331 328 C C 0.504 175.448 174.990 -0.076 0.000 1.280 328 C CA -1.071 57.914 59.018 -0.054 0.000 1.746 328 C CB -0.660 26.724 27.740 -0.594 0.000 2.328 328 C HN 0.650 nan 8.230 nan 0.000 0.521 329 I N 3.970 124.486 120.570 -0.091 0.000 2.618 329 I HA 0.049 4.221 4.170 0.003 0.000 0.284 329 I C 0.938 176.875 176.117 -0.300 0.000 1.146 329 I CA 0.302 61.447 61.300 -0.259 0.000 1.425 329 I CB 0.582 38.383 38.000 -0.332 0.000 1.383 329 I HN 0.687 nan 8.210 nan 0.000 0.562 330 K N 8.642 128.875 120.400 -0.278 0.000 2.451 330 K HA 0.139 4.461 4.320 0.003 0.000 0.280 330 K C -2.211 174.296 176.600 -0.157 0.000 1.020 330 K CA -0.922 55.255 56.287 -0.182 0.000 1.008 330 K CB 0.618 33.189 32.500 0.118 0.000 0.917 330 K HN 0.322 nan 8.250 nan 0.000 0.478 331 P HA 0.062 nan 4.420 nan 0.000 0.252 331 P C -0.253 177.131 177.300 0.140 0.000 1.211 331 P CA 0.552 63.694 63.100 0.070 0.000 0.824 331 P CB 0.585 32.415 31.700 0.217 0.000 1.077 332 M N -0.891 118.773 119.600 0.106 0.000 2.575 332 M HA 0.323 4.805 4.480 0.003 0.000 0.284 332 M C 0.352 176.721 176.300 0.115 0.000 1.253 332 M CA -0.649 54.745 55.300 0.157 0.000 0.861 332 M CB 2.357 35.083 32.600 0.209 0.000 1.733 332 M HN -0.362 nan 8.290 nan 0.000 0.462 333 N N -0.141 118.576 118.700 0.028 0.000 2.299 333 N HA 0.057 4.799 4.740 0.003 0.000 0.187 333 N C 1.248 176.473 175.510 -0.475 0.000 1.099 333 N CA 0.452 53.398 53.050 -0.173 0.000 0.867 333 N CB 0.112 38.454 38.487 -0.243 0.000 0.974 333 N HN 0.729 nan 8.380 nan 0.000 0.477 334 C N 1.533 120.571 119.300 -0.437 0.000 2.413 334 C HA -0.048 4.414 4.460 0.003 0.000 0.277 334 C C -0.095 174.621 174.990 -0.456 0.000 1.228 334 C CA 0.542 59.053 59.018 -0.846 0.000 1.731 334 C CB -1.948 25.351 27.740 -0.735 0.000 2.042 334 C HN 0.267 nan 8.230 nan 0.000 0.468 335 P HA -0.014 nan 4.420 nan 0.000 0.215 335 P C 1.814 179.004 177.300 -0.183 0.000 1.153 335 P CA 2.515 65.442 63.100 -0.289 0.000 0.853 335 P CB -0.449 30.916 31.700 -0.558 0.000 0.788 336 G N -1.335 107.376 108.800 -0.148 0.000 2.422 336 G HA2 -0.250 3.712 3.960 0.003 0.000 0.218 336 G HA3 -0.250 3.712 3.960 0.003 0.000 0.218 336 G C 1.282 176.266 174.900 0.140 0.000 1.146 336 G CA 0.713 45.810 45.100 -0.006 0.000 0.769 336 G HN 0.378 nan 8.290 nan 0.000 0.547 337 H N -0.615 118.461 119.070 0.011 0.000 2.389 337 H HA -0.024 4.534 4.556 0.003 0.000 0.299 337 H C 2.731 178.182 175.328 0.204 0.000 1.081 337 H CA 0.661 56.783 56.048 0.123 0.000 1.345 337 H CB 0.258 30.102 29.762 0.137 0.000 1.393 337 H HN 0.229 nan 8.280 nan 0.000 0.520 338 V N 1.188 121.265 119.914 0.273 0.000 2.427 338 V HA -0.230 3.892 4.120 0.003 0.000 0.248 338 V C 2.233 178.419 176.094 0.153 0.000 1.051 338 V CA 1.369 63.819 62.300 0.250 0.000 1.048 338 V CB -0.306 31.597 31.823 0.134 0.000 0.666 338 V HN 0.440 nan 8.190 nan 0.000 0.456 339 Q N -0.225 119.625 119.800 0.084 0.000 2.084 339 Q HA -0.123 4.219 4.340 0.003 0.000 0.202 339 Q C 2.215 178.243 176.000 0.047 0.000 0.978 339 Q CA 1.766 57.596 55.803 0.045 0.000 0.844 339 Q CB -0.432 28.315 28.738 0.015 0.000 0.898 339 Q HN 0.593 nan 8.270 nan 0.000 0.426 340 I N -0.105 120.509 120.570 0.073 0.000 2.252 340 I HA -0.240 3.932 4.170 0.003 0.000 0.245 340 I C 2.178 178.276 176.117 -0.032 0.000 1.102 340 I CA 0.839 62.157 61.300 0.031 0.000 1.385 340 I CB -0.328 37.706 38.000 0.058 0.000 1.064 340 I HN 0.037 nan 8.210 nan 0.000 0.414 341 F N 2.124 121.956 119.950 -0.198 0.000 2.126 341 F HA -0.267 4.262 4.527 0.003 0.000 0.299 341 F C 2.057 177.709 175.800 -0.246 0.000 1.096 341 F CA 1.947 59.711 58.000 -0.394 0.000 1.255 341 F CB -0.612 37.863 39.000 -0.876 0.000 0.997 341 F HN 0.090 nan 8.300 nan 0.000 0.479 342 N N -0.493 118.179 118.700 -0.048 0.000 2.520 342 N HA -0.118 4.624 4.740 0.003 0.000 0.185 342 N C -0.123 175.305 175.510 -0.136 0.000 1.068 342 N CA -0.025 52.983 53.050 -0.069 0.000 0.911 342 N CB -0.074 38.434 38.487 0.035 0.000 0.961 342 N HN 0.294 nan 8.380 nan 0.000 0.446 343 Q N 0.929 120.637 119.800 -0.153 0.000 2.337 343 Q HA 0.293 4.636 4.340 0.003 0.000 0.255 343 Q C 0.255 176.149 176.000 -0.177 0.000 0.997 343 Q CA 0.083 55.810 55.803 -0.126 0.000 0.925 343 Q CB 1.081 29.766 28.738 -0.087 0.000 1.212 343 Q HN 0.343 nan 8.270 nan 0.000 0.436 344 G N 1.717 110.427 108.800 -0.150 0.000 2.907 344 G HA2 -0.193 3.769 3.960 0.003 0.000 0.686 344 G HA3 -0.193 3.769 3.960 0.003 0.000 0.686 344 G C -0.890 173.895 174.900 -0.191 0.000 1.115 344 G CA -0.883 44.125 45.100 -0.154 0.000 0.760 344 G HN 0.546 nan 8.290 nan 0.000 0.620 345 L N 1.837 122.979 121.223 -0.135 0.000 2.540 345 L HA 0.530 4.872 4.340 0.003 0.000 0.276 345 L C 0.374 177.153 176.870 -0.152 0.000 1.212 345 L CA 0.149 54.919 54.840 -0.117 0.000 0.893 345 L CB 0.284 42.302 42.059 -0.068 0.000 1.138 345 L HN 0.544 nan 8.230 nan 0.000 0.491 346 K N 3.561 123.871 120.400 -0.149 0.000 2.203 346 K HA 0.608 4.931 4.320 0.003 0.000 0.251 346 K C -0.486 176.140 176.600 0.042 0.000 0.944 346 K CA -0.423 55.779 56.287 -0.142 0.000 0.829 346 K CB 1.795 34.115 32.500 -0.300 0.000 1.125 346 K HN 0.809 nan 8.250 nan 0.000 0.430 347 S N 0.263 115.983 115.700 0.033 0.000 2.667 347 S HA 0.264 4.736 4.470 0.003 0.000 0.292 347 S C 0.987 175.641 174.600 0.089 0.000 1.126 347 S CA -0.684 57.591 58.200 0.126 0.000 0.881 347 S CB 0.484 63.678 63.200 -0.010 0.000 1.132 347 S HN 0.634 nan 8.310 nan 0.000 0.492 348 Y N 1.267 121.687 120.300 0.198 0.000 2.384 348 Y HA 0.048 4.600 4.550 0.003 0.000 0.289 348 Y C 1.907 177.802 175.900 -0.009 0.000 1.152 348 Y CA 1.216 59.355 58.100 0.064 0.000 1.258 348 Y CB -0.705 37.850 38.460 0.158 0.000 0.979 348 Y HN 0.619 nan 8.280 nan 0.000 0.549 349 R N 0.666 120.680 120.500 -0.810 0.000 2.152 349 R HA -0.109 4.234 4.340 0.003 0.000 0.232 349 R C 1.155 177.294 176.300 -0.267 0.000 1.117 349 R CA 1.414 57.150 56.100 -0.607 0.000 0.981 349 R CB -0.256 29.709 30.300 -0.559 0.000 0.870 349 R HN 0.458 nan 8.270 nan 0.000 0.451 350 D N 0.247 120.527 120.400 -0.201 0.000 2.349 350 D HA 0.033 4.675 4.640 0.003 0.000 0.224 350 D C 0.249 176.501 176.300 -0.080 0.000 1.029 350 D CA 0.641 54.565 54.000 -0.127 0.000 0.879 350 D CB 0.297 41.023 40.800 -0.125 0.000 0.906 350 D HN 0.175 nan 8.370 nan 0.000 0.528 351 L N 1.140 122.306 121.223 -0.094 0.000 2.331 351 L HA 0.394 4.736 4.340 0.003 0.000 0.275 351 L C -2.329 174.509 176.870 -0.052 0.000 1.022 351 L CA -2.095 52.703 54.840 -0.070 0.000 0.812 351 L CB 1.263 43.231 42.059 -0.152 0.000 1.257 351 L HN -0.368 nan 8.230 nan 0.000 0.435 352 P HA 0.188 nan 4.420 nan 0.000 0.275 352 P C -1.010 176.278 177.300 -0.020 0.000 1.227 352 P CA -0.214 62.864 63.100 -0.036 0.000 0.781 352 P CB 0.793 32.459 31.700 -0.057 0.000 0.906 353 L N 4.089 125.348 121.223 0.061 0.000 2.294 353 L HA 0.407 4.749 4.340 0.003 0.000 0.283 353 L C -0.151 176.791 176.870 0.120 0.000 1.015 353 L CA -0.571 54.330 54.840 0.103 0.000 0.831 353 L CB 0.471 42.655 42.059 0.209 0.000 1.217 353 L HN 0.266 nan 8.230 nan 0.000 0.420 354 R N 6.102 126.575 120.500 -0.045 0.000 2.215 354 R HA 0.410 4.752 4.340 0.003 0.000 0.336 354 R C -0.711 175.615 176.300 0.044 0.000 0.996 354 R CA -0.355 55.651 56.100 -0.156 0.000 0.847 354 R CB 1.557 31.397 30.300 -0.766 0.000 1.127 354 R HN 0.606 nan 8.270 nan 0.000 0.465 355 M N 3.036 122.722 119.600 0.144 0.000 2.043 355 M HA 0.423 4.905 4.480 0.003 0.000 0.322 355 M C -1.163 175.131 176.300 -0.010 0.000 0.962 355 M CA -0.373 54.966 55.300 0.065 0.000 0.927 355 M CB 1.396 34.025 32.600 0.047 0.000 1.466 355 M HN 0.738 nan 8.290 nan 0.000 0.412 356 A N 4.173 126.996 122.820 0.005 0.000 2.281 356 A HA 0.835 5.157 4.320 0.003 0.000 0.329 356 A C -0.922 176.599 177.584 -0.106 0.000 1.122 356 A CA -0.438 51.542 52.037 -0.096 0.000 0.850 356 A CB 1.306 20.157 19.000 -0.248 0.000 1.207 356 A HN 0.846 nan 8.150 nan 0.000 0.495 357 E N 0.073 120.204 120.200 -0.115 0.000 2.378 357 E HA 0.424 4.776 4.350 0.003 0.000 0.283 357 E C -2.008 174.468 176.600 -0.206 0.000 0.979 357 E CA -0.513 55.869 56.400 -0.030 0.000 0.795 357 E CB 1.036 30.923 29.700 0.312 0.000 1.221 357 E HN 0.431 nan 8.360 nan 0.000 0.428 358 F N 2.115 122.135 119.950 0.116 0.000 2.451 358 F HA 0.358 4.888 4.527 0.003 0.000 0.356 358 F C 0.940 176.824 175.800 0.140 0.000 1.178 358 F CA -0.071 57.999 58.000 0.117 0.000 1.210 358 F CB 1.198 40.279 39.000 0.134 0.000 1.504 358 F HN 0.439 nan 8.300 nan 0.000 0.598 359 G N 1.440 110.354 108.800 0.190 0.000 2.349 359 G HA2 0.276 4.238 3.960 0.003 0.000 0.281 359 G HA3 0.276 4.238 3.960 0.003 0.000 0.281 359 G C -0.218 174.735 174.900 0.088 0.000 1.182 359 G CA -0.514 44.673 45.100 0.146 0.000 0.899 359 G HN 0.439 nan 8.290 nan 0.000 0.455 360 S N 0.994 116.760 115.700 0.111 0.000 2.430 360 S HA 0.288 4.760 4.470 0.003 0.000 0.282 360 S C 0.113 174.639 174.600 -0.123 0.000 1.186 360 S CA -0.337 57.891 58.200 0.048 0.000 1.060 360 S CB 0.186 63.537 63.200 0.251 0.000 0.966 360 S HN 0.633 nan 8.310 nan 0.000 0.501 361 C N 3.163 122.152 119.300 -0.518 0.000 2.614 361 C HA 0.637 5.100 4.460 0.003 0.000 0.320 361 C C -0.189 174.301 174.990 -0.833 0.000 1.200 361 C CA -0.864 57.771 59.018 -0.638 0.000 1.700 361 C CB 0.758 27.993 27.740 -0.842 0.000 2.275 361 C HN 0.871 nan 8.230 nan 0.000 0.492 362 H N 0.521 119.467 119.070 -0.207 0.000 2.667 362 H HA 0.630 5.188 4.556 0.004 0.000 0.353 362 H C -0.562 174.945 175.328 0.298 0.000 1.072 362 H CA -0.323 55.776 56.048 0.085 0.000 1.214 362 H CB 1.043 30.837 29.762 0.053 0.000 1.600 362 H HN 0.464 nan 8.280 nan 0.000 0.527 363 R N 1.916 122.723 120.500 0.510 0.000 2.532 363 R HA 0.223 4.565 4.340 0.003 0.000 0.297 363 R C -0.666 175.759 176.300 0.207 0.000 0.984 363 R CA -0.997 55.297 56.100 0.323 0.000 0.884 363 R CB 1.556 32.068 30.300 0.352 0.000 1.182 363 R HN 0.467 nan 8.270 nan 0.000 0.442 364 N N 3.080 121.645 118.700 -0.225 0.000 2.819 364 N HA -0.032 4.710 4.740 0.003 0.000 0.284 364 N C -0.588 174.819 175.510 -0.171 0.000 1.196 364 N CA 0.261 53.040 53.050 -0.451 0.000 1.114 364 N CB 0.396 38.270 38.487 -1.021 0.000 1.437 364 N HN 0.393 nan 8.380 nan 0.000 0.518 365 E N 1.706 121.902 120.200 -0.006 0.000 2.366 365 E HA 0.225 4.577 4.350 0.003 0.000 0.266 365 E C -2.167 174.433 176.600 -0.000 0.000 1.051 365 E CA -1.818 54.580 56.400 -0.003 0.000 0.884 365 E CB 0.093 29.824 29.700 0.052 0.000 1.006 365 E HN 0.401 nan 8.360 nan 0.000 0.417 366 P HA -0.072 nan 4.420 nan 0.000 0.262 366 P C 0.837 178.153 177.300 0.027 0.000 1.182 366 P CA 0.385 63.481 63.100 -0.007 0.000 0.761 366 P CB 0.520 32.210 31.700 -0.017 0.000 0.795 367 S N 2.438 118.161 115.700 0.037 0.000 2.383 367 S HA -0.166 4.306 4.470 0.003 0.000 0.229 367 S C 2.195 176.827 174.600 0.055 0.000 1.030 367 S CA 1.398 59.633 58.200 0.058 0.000 1.002 367 S CB -1.607 61.628 63.200 0.057 0.000 0.829 367 S HN 0.548 nan 8.310 nan 0.000 0.467 368 G N 1.665 110.488 108.800 0.038 0.000 2.448 368 G HA2 -0.148 3.814 3.960 0.003 0.000 0.219 368 G HA3 -0.148 3.814 3.960 0.003 0.000 0.219 368 G C 1.566 176.492 174.900 0.044 0.000 1.127 368 G CA 1.072 46.194 45.100 0.037 0.000 0.766 368 G HN 0.825 nan 8.290 nan 0.000 0.552 369 S N -0.380 115.345 115.700 0.042 0.000 2.593 369 S HA 0.355 4.827 4.470 0.003 0.000 0.217 369 S C 0.811 175.460 174.600 0.082 0.000 0.966 369 S CA -0.551 57.676 58.200 0.045 0.000 0.914 369 S CB -0.188 63.026 63.200 0.022 0.000 0.776 369 S HN 0.170 nan 8.310 nan 0.000 0.523 370 L N 2.173 123.457 121.223 0.101 0.000 2.397 370 L HA 0.458 4.800 4.340 0.003 0.000 0.271 370 L C -0.009 176.980 176.870 0.198 0.000 1.148 370 L CA -0.265 54.653 54.840 0.131 0.000 0.825 370 L CB 0.362 42.489 42.059 0.114 0.000 1.117 370 L HN 0.420 nan 8.230 nan 0.000 0.456 371 H N 1.702 120.826 119.070 0.090 0.000 3.240 371 H HA 0.397 4.955 4.556 0.003 0.000 0.329 371 H C 0.255 175.685 175.328 0.170 0.000 1.024 371 H CA 0.305 56.421 56.048 0.115 0.000 1.487 371 H CB 1.019 30.849 29.762 0.112 0.000 1.909 371 H HN 0.731 nan 8.280 nan 0.000 0.465 372 G N 2.849 111.533 108.800 -0.194 0.000 2.661 372 G HA2 -0.369 3.593 3.960 0.003 0.000 0.327 372 G HA3 -0.369 3.593 3.960 0.003 0.000 0.327 372 G C 0.798 175.781 174.900 0.138 0.000 1.320 372 G CA 0.744 45.869 45.100 0.042 0.000 0.997 372 G HN 0.637 nan 8.290 nan 0.000 0.543 373 L N -0.302 121.039 121.223 0.197 0.000 2.567 373 L HA 0.249 4.591 4.340 0.003 0.000 0.225 373 L C 2.842 179.679 176.870 -0.055 0.000 1.119 373 L CA 0.499 55.303 54.840 -0.061 0.000 0.871 373 L CB -0.135 41.792 42.059 -0.219 0.000 1.036 373 L HN 0.403 nan 8.230 nan 0.000 0.459 374 M N -0.617 118.981 119.600 -0.004 0.000 2.236 374 M HA -0.013 4.469 4.480 0.003 0.000 0.266 374 M C 0.707 177.049 176.300 0.070 0.000 1.070 374 M CA 1.279 56.598 55.300 0.032 0.000 1.137 374 M CB 0.062 32.768 32.600 0.177 0.000 1.378 374 M HN -0.106 nan 8.290 nan 0.000 0.426 375 R N 0.106 120.678 120.500 0.120 0.000 2.412 375 R HA 0.514 4.856 4.340 0.003 0.000 0.304 375 R C -1.371 174.988 176.300 0.098 0.000 1.066 375 R CA -0.363 55.791 56.100 0.091 0.000 0.923 375 R CB 0.849 31.224 30.300 0.124 0.000 1.156 375 R HN 0.087 nan 8.270 nan 0.000 0.513 376 V N -0.038 119.926 119.914 0.083 0.000 3.181 376 V HA 0.614 4.736 4.120 0.003 0.000 0.314 376 V C 0.626 176.841 176.094 0.201 0.000 1.173 376 V CA -0.853 61.529 62.300 0.138 0.000 1.052 376 V CB 2.578 34.495 31.823 0.157 0.000 1.123 376 V HN 0.621 nan 8.190 nan 0.000 0.454 377 R N 0.460 121.112 120.500 0.253 0.000 2.195 377 R HA 0.392 4.734 4.340 0.003 0.000 0.197 377 R C 0.916 177.433 176.300 0.362 0.000 0.990 377 R CA 0.709 57.017 56.100 0.347 0.000 1.048 377 R CB 0.643 31.168 30.300 0.376 0.000 0.997 377 R HN 0.923 nan 8.270 nan 0.000 0.502 378 G N 1.118 110.048 108.800 0.217 0.000 2.417 378 G HA2 0.516 4.478 3.960 0.003 0.000 0.320 378 G HA3 0.516 4.478 3.960 0.003 0.000 0.320 378 G C -0.743 174.217 174.900 0.100 0.000 1.204 378 G CA -0.382 44.638 45.100 -0.133 0.000 0.923 378 G HN 0.123 nan 8.290 nan 0.000 0.466 379 F N -0.631 119.261 119.950 -0.097 0.000 2.715 379 F HA 0.833 5.362 4.527 0.004 0.000 0.318 379 F C -0.590 175.283 175.800 0.123 0.000 1.141 379 F CA -1.470 56.576 58.000 0.076 0.000 0.950 379 F CB 1.352 40.406 39.000 0.089 0.000 1.374 379 F HN 0.311 nan 8.300 nan 0.000 0.477 380 T N 1.312 116.081 114.554 0.359 0.000 2.815 380 T HA 0.336 4.688 4.350 0.003 0.000 0.289 380 T C -1.025 173.886 174.700 0.352 0.000 1.000 380 T CA -0.470 61.813 62.100 0.305 0.000 0.958 380 T CB 1.310 70.473 68.868 0.491 0.000 0.944 380 T HN 0.698 nan 8.240 nan 0.000 0.442 381 Q N 2.612 122.581 119.800 0.282 0.000 2.243 381 Q HA 0.205 4.547 4.340 0.003 0.000 0.252 381 Q C -0.213 175.857 176.000 0.117 0.000 0.909 381 Q CA -0.740 55.217 55.803 0.256 0.000 0.922 381 Q CB 0.729 29.628 28.738 0.268 0.000 1.215 381 Q HN 0.672 nan 8.270 nan 0.000 0.427 382 D N 2.606 123.022 120.400 0.027 0.000 2.713 382 D HA 0.046 4.688 4.640 0.003 0.000 0.229 382 D C -0.654 175.513 176.300 -0.223 0.000 1.136 382 D CA -0.250 53.651 54.000 -0.164 0.000 1.010 382 D CB 0.169 40.890 40.800 -0.132 0.000 1.084 382 D HN 0.278 nan 8.370 nan 0.000 0.495 383 D N 0.488 120.785 120.400 -0.172 0.000 2.348 383 D HA 0.643 5.285 4.640 0.003 0.000 0.249 383 D C -0.819 175.369 176.300 -0.186 0.000 1.110 383 D CA -0.464 53.451 54.000 -0.140 0.000 0.967 383 D CB 1.525 42.315 40.800 -0.016 0.000 1.139 383 D HN 0.425 nan 8.370 nan 0.000 0.466 384 A N 1.437 124.101 122.820 -0.261 0.000 2.599 384 A HA 0.561 4.883 4.320 0.003 0.000 0.294 384 A C -1.731 175.534 177.584 -0.533 0.000 1.055 384 A CA -0.675 51.251 52.037 -0.186 0.000 0.683 384 A CB 0.907 19.862 19.000 -0.075 0.000 1.278 384 A HN 0.695 nan 8.150 nan 0.000 0.412 385 H N -0.075 119.017 119.070 0.038 0.000 2.589 385 H HA 0.664 5.222 4.556 0.004 0.000 0.351 385 H C -0.876 174.284 175.328 -0.280 0.000 1.074 385 H CA -0.294 55.614 56.048 -0.233 0.000 1.203 385 H CB 1.656 31.167 29.762 -0.418 0.000 1.558 385 H HN 0.555 nan 8.280 nan 0.000 0.522 386 I N 3.634 124.047 120.570 -0.262 0.000 2.339 386 I HA 0.212 4.384 4.170 0.003 0.000 0.290 386 I C -0.768 175.150 176.117 -0.332 0.000 0.994 386 I CA -0.503 60.680 61.300 -0.196 0.000 1.191 386 I CB 0.781 38.705 38.000 -0.126 0.000 1.343 386 I HN 0.392 nan 8.210 nan 0.000 0.458 387 F N 6.272 126.144 119.950 -0.130 0.000 2.405 387 F HA 0.490 5.019 4.527 0.004 0.000 0.355 387 F C 0.583 176.289 175.800 -0.156 0.000 1.121 387 F CA -0.445 57.423 58.000 -0.220 0.000 1.112 387 F CB 1.027 39.782 39.000 -0.409 0.000 1.126 387 F HN 0.544 nan 8.300 nan 0.000 0.481 388 C N -0.002 119.297 119.300 -0.002 0.000 3.340 388 C HA 0.878 5.340 4.460 0.003 0.000 0.333 388 C C 0.105 175.079 174.990 -0.027 0.000 1.464 388 C CA -0.781 58.217 59.018 -0.034 0.000 1.337 388 C CB 1.242 28.972 27.740 -0.016 0.000 1.740 388 C HN 0.887 nan 8.230 nan 0.000 0.450 389 T N -1.223 113.319 114.554 -0.019 0.000 2.847 389 T HA 0.476 4.828 4.350 0.003 0.000 0.279 389 T C 0.597 175.341 174.700 0.074 0.000 0.984 389 T CA 0.126 62.263 62.100 0.061 0.000 0.988 389 T CB 0.918 69.834 68.868 0.080 0.000 1.040 389 T HN 0.775 nan 8.240 nan 0.000 0.528 390 E N 0.540 120.786 120.200 0.077 0.000 2.153 390 E HA -0.071 4.281 4.350 0.003 0.000 0.194 390 E C 1.872 178.504 176.600 0.054 0.000 0.988 390 E CA 1.249 57.682 56.400 0.054 0.000 0.811 390 E CB -0.398 29.295 29.700 -0.012 0.000 0.746 390 E HN 0.805 nan 8.360 nan 0.000 0.466 391 E N 0.578 120.806 120.200 0.045 0.000 2.274 391 E HA -0.112 4.240 4.350 0.003 0.000 0.194 391 E C 1.508 178.130 176.600 0.037 0.000 0.996 391 E CA 0.755 57.177 56.400 0.037 0.000 0.840 391 E CB -0.077 29.642 29.700 0.032 0.000 0.772 391 E HN 0.362 nan 8.360 nan 0.000 0.491 392 Q N -0.182 119.641 119.800 0.038 0.000 2.425 392 Q HA 0.152 4.494 4.340 0.003 0.000 0.204 392 Q C 1.756 177.774 176.000 0.030 0.000 0.933 392 Q CA 0.033 55.852 55.803 0.027 0.000 0.939 392 Q CB 0.160 28.906 28.738 0.013 0.000 1.044 392 Q HN 0.322 nan 8.270 nan 0.000 0.513 393 I N 0.910 121.509 120.570 0.049 0.000 2.145 393 I HA -0.391 3.781 4.170 0.003 0.000 0.244 393 I C 2.605 178.748 176.117 0.044 0.000 1.075 393 I CA 1.528 62.862 61.300 0.058 0.000 1.332 393 I CB -0.272 37.787 38.000 0.100 0.000 1.033 393 I HN 0.225 nan 8.210 nan 0.000 0.410 394 R N 0.995 121.521 120.500 0.043 0.000 2.080 394 R HA -0.216 4.126 4.340 0.003 0.000 0.236 394 R C 1.969 178.289 176.300 0.034 0.000 1.137 394 R CA 2.250 58.373 56.100 0.039 0.000 0.943 394 R CB -0.227 30.095 30.300 0.037 0.000 0.846 394 R HN 0.323 nan 8.270 nan 0.000 0.431 395 D N 0.144 120.559 120.400 0.026 0.000 2.117 395 D HA -0.138 4.504 4.640 0.003 0.000 0.198 395 D C 1.907 178.220 176.300 0.022 0.000 0.982 395 D CA 1.004 55.016 54.000 0.021 0.000 0.828 395 D CB -0.134 40.672 40.800 0.010 0.000 0.967 395 D HN 0.277 nan 8.370 nan 0.000 0.464 396 E N 0.574 120.783 120.200 0.015 0.000 2.077 396 E HA -0.084 4.268 4.350 0.003 0.000 0.193 396 E C 2.454 179.072 176.600 0.030 0.000 0.989 396 E CA 0.242 56.647 56.400 0.009 0.000 0.800 396 E CB -0.365 29.329 29.700 -0.010 0.000 0.746 396 E HN 0.144 nan 8.360 nan 0.000 0.452 397 V N 2.375 122.310 119.914 0.034 0.000 2.358 397 V HA -0.223 3.899 4.120 0.003 0.000 0.246 397 V C 1.919 178.054 176.094 0.068 0.000 1.047 397 V CA 1.538 63.865 62.300 0.046 0.000 1.035 397 V CB -0.498 31.347 31.823 0.037 0.000 0.658 397 V HN 0.196 nan 8.190 nan 0.000 0.452 398 N N 0.923 119.662 118.700 0.064 0.000 2.166 398 N HA -0.117 4.625 4.740 0.003 0.000 0.186 398 N C 1.889 177.455 175.510 0.094 0.000 1.019 398 N CA 1.580 54.677 53.050 0.077 0.000 0.856 398 N CB -0.670 37.851 38.487 0.057 0.000 0.993 398 N HN 0.520 nan 8.380 nan 0.000 0.426 399 G N 0.253 109.107 108.800 0.091 0.000 2.418 399 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 399 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 399 G C 1.880 176.877 174.900 0.160 0.000 1.158 399 G CA 0.929 46.118 45.100 0.149 0.000 0.771 399 G HN 0.360 nan 8.290 nan 0.000 0.545 400 C N 0.382 119.736 119.300 0.089 0.000 2.429 400 C HA 0.070 4.532 4.460 0.003 0.000 0.277 400 C C 2.834 177.789 174.990 -0.059 0.000 1.262 400 C CA 0.348 59.372 59.018 0.010 0.000 1.733 400 C CB -0.961 26.790 27.740 0.018 0.000 2.010 400 C HN 0.465 nan 8.230 nan 0.000 0.483 401 I N 0.473 121.068 120.570 0.043 0.000 2.179 401 I HA -0.222 3.950 4.170 0.003 0.000 0.242 401 I C 2.848 179.028 176.117 0.105 0.000 1.088 401 I CA 1.519 62.873 61.300 0.090 0.000 1.357 401 I CB -0.586 37.565 38.000 0.251 0.000 1.051 401 I HN 0.348 nan 8.210 nan 0.000 0.409 402 R N 0.278 120.859 120.500 0.136 0.000 2.083 402 R HA -0.208 4.134 4.340 0.003 0.000 0.237 402 R C 2.317 178.681 176.300 0.106 0.000 1.137 402 R CA 1.390 57.593 56.100 0.173 0.000 0.951 402 R CB -0.661 29.763 30.300 0.207 0.000 0.851 402 R HN 0.243 nan 8.270 nan 0.000 0.434 403 L N 0.961 122.170 121.223 -0.023 0.000 2.079 403 L HA -0.159 4.183 4.340 0.003 0.000 0.210 403 L C 2.126 178.759 176.870 -0.395 0.000 1.081 403 L CA 1.493 56.121 54.840 -0.354 0.000 0.752 403 L CB -0.318 41.384 42.059 -0.595 0.000 0.896 403 L HN -0.090 nan 8.230 nan 0.000 0.433 404 V N -0.995 118.614 119.914 -0.508 0.000 2.237 404 V HA -0.348 3.774 4.120 0.003 0.000 0.245 404 V C 2.274 177.872 176.094 -0.828 0.000 1.046 404 V CA 2.227 63.968 62.300 -0.931 0.000 1.007 404 V CB -0.910 30.034 31.823 -1.465 0.000 0.638 404 V HN 0.431 nan 8.190 nan 0.000 0.445 405 Y N 0.316 120.400 120.300 -0.361 0.000 2.224 405 Y HA -0.216 4.336 4.550 0.003 0.000 0.289 405 Y C 2.502 178.412 175.900 0.015 0.000 1.146 405 Y CA 1.789 59.839 58.100 -0.082 0.000 1.182 405 Y CB -0.482 37.986 38.460 0.014 0.000 0.983 405 Y HN 0.334 nan 8.280 nan 0.000 0.524 406 D N 0.171 120.648 120.400 0.129 0.000 2.087 406 D HA -0.204 4.438 4.640 0.003 0.000 0.192 406 D C 2.061 178.455 176.300 0.156 0.000 0.993 406 D CA 1.768 55.849 54.000 0.134 0.000 0.828 406 D CB -0.236 40.636 40.800 0.120 0.000 0.968 406 D HN 0.276 nan 8.370 nan 0.000 0.448 407 M N -0.832 118.823 119.600 0.091 0.000 2.117 407 M HA -0.181 4.301 4.480 0.003 0.000 0.262 407 M C 2.202 178.861 176.300 0.599 0.000 1.065 407 M CA 1.009 56.507 55.300 0.332 0.000 1.114 407 M CB -0.376 32.326 32.600 0.169 0.000 1.361 407 M HN 0.106 nan 8.290 nan 0.000 0.408 408 Y N 0.539 121.053 120.300 0.356 0.000 2.256 408 Y HA -0.185 4.368 4.550 0.004 0.000 0.288 408 Y C 3.057 179.229 175.900 0.455 0.000 1.155 408 Y CA 1.392 59.809 58.100 0.528 0.000 1.203 408 Y CB -1.646 37.034 38.460 0.367 0.000 0.980 408 Y HN 0.404 nan 8.280 nan 0.000 0.530 409 S N -1.624 114.344 115.700 0.447 0.000 2.423 409 S HA -0.142 4.330 4.470 0.003 0.000 0.231 409 S C 1.948 176.628 174.600 0.133 0.000 1.014 409 S CA 1.394 59.761 58.200 0.279 0.000 0.965 409 S CB -0.926 62.406 63.200 0.220 0.000 0.785 409 S HN 0.372 nan 8.310 nan 0.000 0.495 410 T N 1.559 116.137 114.554 0.041 0.000 2.803 410 T HA 0.036 4.388 4.350 0.003 0.000 0.269 410 T C 0.709 175.195 174.700 -0.356 0.000 1.052 410 T CA 1.334 63.259 62.100 -0.291 0.000 1.136 410 T CB -0.485 67.975 68.868 -0.679 0.000 0.864 410 T HN 0.568 nan 8.240 nan 0.000 0.467 411 F N 0.297 120.303 119.950 0.093 0.000 2.765 411 F HA 0.402 4.930 4.527 0.003 0.000 0.302 411 F C 1.826 177.441 175.800 -0.308 0.000 1.111 411 F CA -0.148 57.846 58.000 -0.011 0.000 1.359 411 F CB -0.224 38.745 39.000 -0.051 0.000 1.097 411 F HN 0.230 nan 8.300 nan 0.000 0.577 412 G N -0.024 108.758 108.800 -0.030 0.000 2.136 412 G HA2 -0.288 3.674 3.960 0.003 0.000 0.242 412 G HA3 -0.288 3.674 3.960 0.003 0.000 0.242 412 G C -0.161 174.722 174.900 -0.027 0.000 0.989 412 G CA -0.565 44.511 45.100 -0.041 0.000 0.682 412 G HN 0.133 nan 8.290 nan 0.000 0.522 413 F N 0.655 120.757 119.950 0.254 0.000 2.350 413 F HA 0.644 5.172 4.527 0.003 0.000 0.365 413 F C 1.148 177.103 175.800 0.259 0.000 1.122 413 F CA -1.168 56.958 58.000 0.210 0.000 1.139 413 F CB 1.626 40.712 39.000 0.143 0.000 1.220 413 F HN 0.092 nan 8.300 nan 0.000 0.499 414 E N 1.086 121.523 120.200 0.395 0.000 2.413 414 E HA 0.057 4.410 4.350 0.003 0.000 0.203 414 E C 0.446 177.234 176.600 0.313 0.000 0.957 414 E CA 0.135 56.732 56.400 0.329 0.000 0.950 414 E CB 0.406 30.244 29.700 0.230 0.000 0.957 414 E HN 0.319 nan 8.360 nan 0.000 0.497 415 K N 1.474 122.048 120.400 0.289 0.000 2.263 415 K HA 0.312 4.634 4.320 0.003 0.000 0.282 415 K C -1.041 175.745 176.600 0.311 0.000 1.089 415 K CA -0.080 56.337 56.287 0.215 0.000 0.907 415 K CB 0.133 32.685 32.500 0.086 0.000 1.148 415 K HN -0.006 nan 8.250 nan 0.000 0.470 416 I N 4.228 124.993 120.570 0.326 0.000 2.498 416 I HA 0.258 4.430 4.170 0.003 0.000 0.290 416 I C -0.789 175.523 176.117 0.325 0.000 1.032 416 I CA -1.146 60.379 61.300 0.374 0.000 1.073 416 I CB 2.197 40.434 38.000 0.394 0.000 1.251 416 I HN 0.220 nan 8.210 nan 0.000 0.426 417 V N 6.656 126.761 119.914 0.319 0.000 2.513 417 V HA 0.526 4.648 4.120 0.003 0.000 0.299 417 V C -0.227 175.955 176.094 0.146 0.000 1.035 417 V CA -0.635 61.801 62.300 0.226 0.000 0.889 417 V CB 2.265 34.240 31.823 0.253 0.000 0.988 417 V HN 0.400 nan 8.190 nan 0.000 0.440 418 V N 4.741 124.696 119.914 0.069 0.000 2.628 418 V HA 0.639 4.761 4.120 0.003 0.000 0.306 418 V C -0.262 175.794 176.094 -0.063 0.000 1.045 418 V CA -0.916 61.315 62.300 -0.116 0.000 0.905 418 V CB 1.978 33.681 31.823 -0.200 0.000 0.997 418 V HN 0.863 nan 8.190 nan 0.000 0.436 419 K N 2.720 123.025 120.400 -0.159 0.000 2.482 419 K HA 0.693 5.015 4.320 0.003 0.000 0.257 419 K C -1.857 174.647 176.600 -0.160 0.000 0.969 419 K CA -0.992 55.255 56.287 -0.067 0.000 0.842 419 K CB 2.791 35.281 32.500 -0.017 0.000 1.359 419 K HN 0.406 nan 8.250 nan 0.000 0.441 420 L N 1.408 122.579 121.223 -0.086 0.000 2.316 420 L HA 0.358 4.700 4.340 0.003 0.000 0.280 420 L C -1.123 175.808 176.870 0.103 0.000 1.006 420 L CA -0.052 54.732 54.840 -0.095 0.000 0.836 420 L CB 1.612 43.522 42.059 -0.248 0.000 1.221 420 L HN 0.505 nan 8.230 nan 0.000 0.418 421 S N 2.789 118.517 115.700 0.048 0.000 2.430 421 S HA 0.559 5.031 4.470 0.003 0.000 0.289 421 S C 0.302 174.959 174.600 0.096 0.000 1.143 421 S CA -0.472 57.769 58.200 0.068 0.000 1.067 421 S CB 0.597 63.808 63.200 0.018 0.000 0.964 421 S HN 0.785 nan 8.310 nan 0.000 0.485 422 T N 0.207 114.818 114.554 0.094 0.000 2.862 422 T HA 0.422 4.774 4.350 0.003 0.000 0.276 422 T C 0.292 174.962 174.700 -0.050 0.000 0.974 422 T CA -1.284 60.861 62.100 0.075 0.000 0.966 422 T CB 0.297 69.159 68.868 -0.010 0.000 1.072 422 T HN 0.705 nan 8.240 nan 0.000 0.538 423 R N 0.823 121.183 120.500 -0.234 0.000 2.474 423 R HA 0.061 4.404 4.340 0.003 0.000 0.290 423 R C -2.462 173.511 176.300 -0.544 0.000 0.918 423 R CA -0.824 54.715 56.100 -0.935 0.000 1.130 423 R CB -0.890 28.662 30.300 -1.246 0.000 0.881 423 R HN 0.457 nan 8.270 nan 0.000 0.416 424 P HA 0.126 nan 4.420 nan 0.000 0.280 424 P C -0.161 176.997 177.300 -0.237 0.000 1.272 424 P CA -0.517 62.440 63.100 -0.239 0.000 0.819 424 P CB 1.019 32.647 31.700 -0.120 0.000 1.122 425 E N 0.168 120.280 120.200 -0.147 0.000 2.058 425 E HA -0.142 4.210 4.350 0.003 0.000 0.194 425 E C 0.224 176.762 176.600 -0.102 0.000 0.997 425 E CA 1.367 57.693 56.400 -0.123 0.000 0.801 425 E CB -0.029 29.620 29.700 -0.085 0.000 0.746 425 E HN 0.410 nan 8.360 nan 0.000 0.450 426 K N 1.361 121.722 120.400 -0.065 0.000 2.267 426 K HA 0.218 4.540 4.320 0.003 0.000 0.282 426 K C -0.221 176.394 176.600 0.026 0.000 1.078 426 K CA -0.129 56.142 56.287 -0.028 0.000 0.903 426 K CB 0.953 33.438 32.500 -0.025 0.000 1.111 426 K HN 0.125 nan 8.250 nan 0.000 0.475 427 R N 2.059 122.589 120.500 0.049 0.000 2.766 427 R HA 0.579 4.921 4.340 0.003 0.000 0.270 427 R C -0.835 175.625 176.300 0.266 0.000 1.035 427 R CA -0.999 55.218 56.100 0.196 0.000 0.911 427 R CB 0.814 31.123 30.300 0.016 0.000 1.243 427 R HN 0.503 nan 8.270 nan 0.000 0.460 428 I N -2.374 118.467 120.570 0.450 0.000 2.957 428 I HA 0.895 5.067 4.170 0.003 0.000 0.310 428 I C -0.005 176.390 176.117 0.463 0.000 1.063 428 I CA -0.630 60.898 61.300 0.379 0.000 1.033 428 I CB 2.135 40.363 38.000 0.380 0.000 1.230 428 I HN 1.026 nan 8.210 nan 0.000 0.447 429 G N 2.494 111.491 108.800 0.328 0.000 2.690 429 G HA2 -0.001 3.961 3.960 0.003 0.000 0.686 429 G HA3 -0.001 3.961 3.960 0.003 0.000 0.686 429 G C -0.461 174.652 174.900 0.355 0.000 1.277 429 G CA -0.308 44.974 45.100 0.303 0.000 0.799 429 G HN 1.339 nan 8.290 nan 0.000 0.613 430 S N -0.050 115.811 115.700 0.269 0.000 2.645 430 S HA 0.529 5.001 4.470 0.003 0.000 0.266 430 S C 0.882 175.683 174.600 0.335 0.000 1.258 430 S CA 0.415 58.758 58.200 0.239 0.000 0.990 430 S CB 1.583 64.874 63.200 0.152 0.000 0.967 430 S HN 0.571 nan 8.310 nan 0.000 0.556 431 D N 0.323 120.855 120.400 0.220 0.000 2.219 431 D HA -0.069 4.573 4.640 0.003 0.000 0.205 431 D C 1.729 178.156 176.300 0.212 0.000 0.970 431 D CA 0.800 54.922 54.000 0.204 0.000 0.851 431 D CB -0.174 40.683 40.800 0.094 0.000 0.943 431 D HN 0.713 nan 8.370 nan 0.000 0.488 432 E N 0.482 120.782 120.200 0.166 0.000 2.072 432 E HA -0.106 4.247 4.350 0.003 0.000 0.190 432 E C 1.945 178.638 176.600 0.155 0.000 0.982 432 E CA 0.571 57.049 56.400 0.131 0.000 0.803 432 E CB -0.050 29.702 29.700 0.087 0.000 0.755 432 E HN 0.293 nan 8.360 nan 0.000 0.453 433 M N -1.229 118.476 119.600 0.175 0.000 2.132 433 M HA -0.139 4.343 4.480 0.003 0.000 0.263 433 M C 2.069 178.465 176.300 0.161 0.000 1.065 433 M CA 1.521 56.926 55.300 0.174 0.000 1.122 433 M CB -0.470 32.209 32.600 0.132 0.000 1.365 433 M HN 0.096 nan 8.290 nan 0.000 0.411 434 W N 1.090 122.460 121.300 0.118 0.000 2.388 434 W HA -0.152 4.510 4.660 0.003 0.000 0.294 434 W C 2.079 178.635 176.519 0.062 0.000 1.212 434 W CA 0.898 58.281 57.345 0.063 0.000 1.271 434 W CB -0.413 29.062 29.460 0.026 0.000 1.126 434 W HN 0.213 nan 8.180 nan 0.000 0.535 435 D N -0.420 120.149 120.400 0.282 0.000 2.117 435 D HA -0.179 4.463 4.640 0.003 0.000 0.197 435 D C 2.046 178.446 176.300 0.167 0.000 0.987 435 D CA 1.351 55.462 54.000 0.185 0.000 0.829 435 D CB -0.421 40.460 40.800 0.136 0.000 0.961 435 D HN 0.160 nan 8.370 nan 0.000 0.460 436 R N 0.487 121.096 120.500 0.182 0.000 2.073 436 R HA -0.016 4.326 4.340 0.003 0.000 0.229 436 R C 2.100 178.548 176.300 0.246 0.000 1.120 436 R CA 1.310 57.531 56.100 0.201 0.000 0.967 436 R CB -0.074 30.341 30.300 0.191 0.000 0.862 436 R HN 0.077 nan 8.270 nan 0.000 0.436 437 A N 0.799 123.743 122.820 0.207 0.000 1.898 437 A HA -0.143 4.179 4.320 0.003 0.000 0.216 437 A C 1.880 179.445 177.584 -0.031 0.000 1.181 437 A CA 1.464 53.457 52.037 -0.073 0.000 0.620 437 A CB -0.373 18.318 19.000 -0.516 0.000 0.819 437 A HN 0.478 nan 8.150 nan 0.000 0.442 438 E N -0.202 120.036 120.200 0.064 0.000 2.077 438 E HA -0.101 4.251 4.350 0.003 0.000 0.193 438 E C 2.315 178.981 176.600 0.110 0.000 0.989 438 E CA 0.945 57.411 56.400 0.109 0.000 0.800 438 E CB -0.276 29.530 29.700 0.177 0.000 0.746 438 E HN 0.612 nan 8.360 nan 0.000 0.452 439 A N 1.678 124.571 122.820 0.121 0.000 1.902 439 A HA -0.226 4.096 4.320 0.003 0.000 0.217 439 A C 1.709 179.346 177.584 0.089 0.000 1.181 439 A CA 1.739 53.846 52.037 0.118 0.000 0.623 439 A CB -0.396 18.673 19.000 0.114 0.000 0.818 439 A HN 0.100 nan 8.150 nan 0.000 0.443 440 D N 0.148 120.598 120.400 0.082 0.000 2.123 440 D HA -0.133 4.509 4.640 0.003 0.000 0.196 440 D C 1.940 178.252 176.300 0.019 0.000 0.992 440 D CA 1.163 55.203 54.000 0.066 0.000 0.833 440 D CB -0.318 40.538 40.800 0.094 0.000 0.954 440 D HN 0.472 nan 8.370 nan 0.000 0.455 441 L N 0.431 121.642 121.223 -0.019 0.000 2.109 441 L HA -0.052 4.290 4.340 0.003 0.000 0.207 441 L C 2.549 179.337 176.870 -0.138 0.000 1.086 441 L CA 0.874 55.665 54.840 -0.082 0.000 0.760 441 L CB -0.413 41.575 42.059 -0.118 0.000 0.910 441 L HN -0.038 nan 8.230 nan 0.000 0.437 442 A N -0.149 122.620 122.820 -0.085 0.000 1.902 442 A HA -0.148 4.174 4.320 0.003 0.000 0.217 442 A C 2.320 179.931 177.584 0.044 0.000 1.181 442 A CA 1.716 53.712 52.037 -0.067 0.000 0.623 442 A CB -0.781 18.335 19.000 0.194 0.000 0.818 442 A HN 0.194 nan 8.150 nan 0.000 0.443 443 V N -0.307 119.644 119.914 0.061 0.000 2.515 443 V HA -0.195 3.927 4.120 0.003 0.000 0.250 443 V C 2.988 179.113 176.094 0.050 0.000 1.058 443 V CA 1.715 64.058 62.300 0.072 0.000 1.064 443 V CB -1.013 30.851 31.823 0.068 0.000 0.675 443 V HN 0.618 nan 8.190 nan 0.000 0.461 444 A N -0.219 122.613 122.820 0.020 0.000 1.898 444 A HA -0.112 4.210 4.320 0.003 0.000 0.216 444 A C 2.194 179.795 177.584 0.028 0.000 1.181 444 A CA 1.533 53.584 52.037 0.023 0.000 0.620 444 A CB -0.423 18.585 19.000 0.013 0.000 0.819 444 A HN 0.493 nan 8.150 nan 0.000 0.442 445 L N -0.919 120.295 121.223 -0.016 0.000 2.027 445 L HA -0.196 4.146 4.340 0.003 0.000 0.206 445 L C 2.603 179.543 176.870 0.117 0.000 1.074 445 L CA 1.697 56.547 54.840 0.017 0.000 0.745 445 L CB -0.638 41.324 42.059 -0.162 0.000 0.898 445 L HN 0.446 nan 8.230 nan 0.000 0.433 446 E N 0.145 120.434 120.200 0.149 0.000 2.077 446 E HA -0.230 4.122 4.350 0.003 0.000 0.193 446 E C 2.055 178.706 176.600 0.085 0.000 0.989 446 E CA 1.214 57.697 56.400 0.137 0.000 0.800 446 E CB -0.006 29.777 29.700 0.139 0.000 0.746 446 E HN 0.480 nan 8.360 nan 0.000 0.452 447 E N 0.362 120.604 120.200 0.070 0.000 2.268 447 E HA -0.097 4.255 4.350 0.003 0.000 0.195 447 E C 1.279 177.908 176.600 0.048 0.000 0.995 447 E CA 0.426 56.858 56.400 0.052 0.000 0.836 447 E CB 0.012 29.740 29.700 0.046 0.000 0.763 447 E HN 0.216 nan 8.360 nan 0.000 0.491 448 N N 1.039 119.774 118.700 0.058 0.000 2.280 448 N HA -0.039 4.703 4.740 0.003 0.000 0.192 448 N C -0.144 175.393 175.510 0.046 0.000 1.109 448 N CA 0.049 53.129 53.050 0.050 0.000 0.855 448 N CB 0.252 38.783 38.487 0.073 0.000 0.974 448 N HN 0.090 nan 8.380 nan 0.000 0.482 449 N N 0.908 119.642 118.700 0.057 0.000 2.725 449 N HA -0.190 4.552 4.740 0.003 0.000 0.251 449 N C -1.247 174.304 175.510 0.068 0.000 1.031 449 N CA 0.373 53.455 53.050 0.053 0.000 0.720 449 N CB -1.300 37.204 38.487 0.029 0.000 0.930 449 N HN 0.286 nan 8.380 nan 0.000 0.543 450 I N 1.233 121.870 120.570 0.112 0.000 2.328 450 I HA 0.337 4.509 4.170 0.003 0.000 0.287 450 I C -1.709 174.522 176.117 0.191 0.000 1.012 450 I CA -1.930 59.459 61.300 0.147 0.000 1.195 450 I CB 1.232 39.340 38.000 0.181 0.000 1.350 450 I HN 0.080 nan 8.210 nan 0.000 0.464 451 P HA 0.249 nan 4.420 nan 0.000 0.272 451 P C -1.087 176.299 177.300 0.143 0.000 1.223 451 P CA 0.159 63.293 63.100 0.056 0.000 0.784 451 P CB 0.809 32.511 31.700 0.004 0.000 0.923 452 F N -1.871 118.021 119.950 -0.096 0.000 2.713 452 F HA 0.627 5.156 4.527 0.003 0.000 0.311 452 F C -1.330 174.358 175.800 -0.187 0.000 1.141 452 F CA -1.140 56.775 58.000 -0.141 0.000 0.939 452 F CB 1.415 40.302 39.000 -0.189 0.000 1.325 452 F HN 0.204 nan 8.300 nan 0.000 0.453 453 E N 0.892 121.124 120.200 0.053 0.000 2.256 453 E HA 0.337 4.689 4.350 0.003 0.000 0.267 453 E C -1.825 174.823 176.600 0.079 0.000 0.892 453 E CA -1.073 55.300 56.400 -0.046 0.000 0.775 453 E CB 2.362 32.057 29.700 -0.007 0.000 1.207 453 E HN 0.542 nan 8.360 nan 0.000 0.420 454 Y N 1.168 121.562 120.300 0.158 0.000 2.336 454 Y HA 0.080 4.632 4.550 0.004 0.000 0.331 454 Y C 0.460 176.399 175.900 0.064 0.000 1.211 454 Y CA 0.178 58.362 58.100 0.141 0.000 1.346 454 Y CB 0.743 39.268 38.460 0.108 0.000 1.271 454 Y HN 0.420 nan 8.280 nan 0.000 0.538 455 Q N 2.816 122.755 119.800 0.232 0.000 2.607 455 Q HA 0.308 4.650 4.340 0.003 0.000 0.247 455 Q C -1.536 174.518 176.000 0.089 0.000 1.033 455 Q CA -0.794 55.075 55.803 0.111 0.000 0.769 455 Q CB 0.338 29.115 28.738 0.064 0.000 1.169 455 Q HN 0.463 nan 8.270 nan 0.000 0.508 456 L N 1.676 122.938 121.223 0.065 0.000 2.540 456 L HA 0.151 4.493 4.340 0.003 0.000 0.276 456 L C 1.508 178.359 176.870 -0.032 0.000 1.212 456 L CA 1.821 56.659 54.840 -0.003 0.000 0.893 456 L CB 0.204 42.246 42.059 -0.028 0.000 1.138 456 L HN 0.859 nan 8.230 nan 0.000 0.491 457 G N 2.319 111.078 108.800 -0.069 0.000 2.175 457 G HA2 -0.272 3.690 3.960 0.003 0.000 0.265 457 G HA3 -0.272 3.690 3.960 0.003 0.000 0.265 457 G C 0.821 175.683 174.900 -0.063 0.000 0.979 457 G CA 0.394 45.439 45.100 -0.092 0.000 0.663 457 G HN 0.604 nan 8.290 nan 0.000 0.533 458 E N 0.387 120.568 120.200 -0.032 0.000 2.474 458 E HA 0.228 4.580 4.350 0.003 0.000 0.195 458 E C 1.787 178.379 176.600 -0.014 0.000 1.039 458 E CA 0.488 56.879 56.400 -0.016 0.000 0.881 458 E CB 0.102 29.801 29.700 -0.002 0.000 0.970 458 E HN 0.615 nan 8.360 nan 0.000 0.486 459 G N 1.068 109.862 108.800 -0.011 0.000 2.716 459 G HA2 0.302 4.265 3.960 0.003 0.000 0.251 459 G HA3 0.302 4.265 3.960 0.003 0.000 0.251 459 G C 0.105 174.981 174.900 -0.040 0.000 1.224 459 G CA 0.110 45.219 45.100 0.016 0.000 0.891 459 G HN 0.199 nan 8.290 nan 0.000 0.561 460 A N -0.390 122.317 122.820 -0.187 0.000 2.304 460 A HA 0.503 4.825 4.320 0.003 0.000 0.271 460 A C 0.997 178.408 177.584 -0.288 0.000 1.091 460 A CA 0.019 51.781 52.037 -0.457 0.000 0.812 460 A CB 0.228 18.463 19.000 -1.275 0.000 1.056 460 A HN 1.238 nan 8.150 nan 0.000 0.489 461 F N -0.170 119.651 119.950 -0.216 0.000 2.307 461 F HA -0.187 4.342 4.527 0.003 0.000 0.301 461 F C 1.224 177.119 175.800 0.159 0.000 1.076 461 F CA 1.485 59.496 58.000 0.019 0.000 1.383 461 F CB -0.891 38.138 39.000 0.049 0.000 1.055 461 F HN 0.582 nan 8.300 nan 0.000 0.526 462 Y N -0.342 119.681 120.300 -0.462 0.000 2.458 462 Y HA 0.725 5.277 4.550 0.003 0.000 0.256 462 Y C 0.655 176.278 175.900 -0.461 0.000 1.159 462 Y CA -0.768 57.090 58.100 -0.403 0.000 1.261 462 Y CB -0.296 37.745 38.460 -0.698 0.000 1.119 462 Y HN 0.151 nan 8.280 nan 0.000 0.524 463 G N 0.403 108.833 108.800 -0.617 0.000 2.377 463 G HA2 0.358 4.320 3.960 0.003 0.000 0.297 463 G HA3 0.358 4.320 3.960 0.003 0.000 0.297 463 G C -3.465 171.192 174.900 -0.405 0.000 1.547 463 G CA -1.297 43.304 45.100 -0.831 0.000 0.833 463 G HN -0.147 nan 8.290 nan 0.000 0.583 464 P HA 0.418 nan 4.420 nan 0.000 0.276 464 P C -1.039 176.194 177.300 -0.111 0.000 1.261 464 P CA -0.197 62.914 63.100 0.019 0.000 0.800 464 P CB 1.288 33.036 31.700 0.081 0.000 1.066 465 K N 0.197 120.557 120.400 -0.065 0.000 2.527 465 K HA 0.589 4.911 4.320 0.003 0.000 0.260 465 K C -0.913 175.629 176.600 -0.096 0.000 0.937 465 K CA -0.958 55.276 56.287 -0.087 0.000 0.826 465 K CB 1.386 33.835 32.500 -0.085 0.000 1.359 465 K HN 0.239 nan 8.250 nan 0.000 0.434 466 I N 2.020 122.521 120.570 -0.115 0.000 2.342 466 I HA 0.174 4.346 4.170 0.003 0.000 0.291 466 I C -0.221 175.776 176.117 -0.200 0.000 1.010 466 I CA -0.346 60.818 61.300 -0.227 0.000 1.308 466 I CB 1.227 39.077 38.000 -0.250 0.000 1.400 466 I HN 0.539 nan 8.210 nan 0.000 0.488 467 E N 5.799 125.839 120.200 -0.267 0.000 2.187 467 E HA 0.461 4.813 4.350 0.003 0.000 0.268 467 E C -1.449 174.997 176.600 -0.256 0.000 0.896 467 E CA -0.679 55.644 56.400 -0.129 0.000 0.766 467 E CB 2.068 31.742 29.700 -0.042 0.000 1.142 467 E HN 0.281 nan 8.360 nan 0.000 0.408 468 F N 1.068 121.039 119.950 0.034 0.000 2.427 468 F HA 0.304 4.833 4.527 0.003 0.000 0.346 468 F C 0.406 176.269 175.800 0.105 0.000 1.120 468 F CA -0.514 57.530 58.000 0.072 0.000 1.033 468 F CB 1.874 40.912 39.000 0.062 0.000 1.126 468 F HN 0.145 nan 8.300 nan 0.000 0.462 469 T N 5.426 120.119 114.554 0.233 0.000 2.779 469 T HA 0.635 4.987 4.350 0.003 0.000 0.280 469 T C -0.513 174.265 174.700 0.130 0.000 0.987 469 T CA -0.608 61.560 62.100 0.113 0.000 0.966 469 T CB 0.850 69.737 68.868 0.031 0.000 0.933 469 T HN 0.416 nan 8.240 nan 0.000 0.442 470 L N 0.836 122.035 121.223 -0.040 0.000 2.332 470 L HA 0.834 5.176 4.340 0.003 0.000 0.269 470 L C -1.244 175.526 176.870 -0.166 0.000 1.016 470 L CA -1.068 53.725 54.840 -0.078 0.000 0.809 470 L CB 0.483 42.244 42.059 -0.497 0.000 1.280 470 L HN 0.416 nan 8.230 nan 0.000 0.447 471 Y N 0.068 120.316 120.300 -0.086 0.000 2.364 471 Y HA 0.493 5.044 4.550 0.003 0.000 0.340 471 Y C -0.184 175.733 175.900 0.028 0.000 0.975 471 Y CA -0.819 57.271 58.100 -0.016 0.000 1.089 471 Y CB 1.383 39.863 38.460 0.034 0.000 1.192 471 Y HN 0.856 nan 8.280 nan 0.000 0.454 472 D N -0.129 120.375 120.400 0.174 0.000 2.478 472 D HA 0.051 4.693 4.640 0.003 0.000 0.274 472 D C 1.328 177.783 176.300 0.258 0.000 1.234 472 D CA -0.518 53.642 54.000 0.266 0.000 1.069 472 D CB 0.026 40.961 40.800 0.224 0.000 1.113 472 D HN 0.588 nan 8.370 nan 0.000 0.571 473 C N -1.676 117.747 119.300 0.204 0.000 2.437 473 C HA 0.088 4.550 4.460 0.003 0.000 0.283 473 C C 1.813 176.872 174.990 0.115 0.000 1.424 473 C CA -0.222 58.880 59.018 0.140 0.000 1.782 473 C CB -1.474 26.319 27.740 0.089 0.000 1.833 473 C HN 0.447 nan 8.230 nan 0.000 0.532 474 L N 1.192 122.486 121.223 0.119 0.000 2.653 474 L HA 0.251 4.593 4.340 0.003 0.000 0.232 474 L C 0.890 177.819 176.870 0.098 0.000 1.169 474 L CA 0.934 55.830 54.840 0.092 0.000 0.951 474 L CB -1.524 40.585 42.059 0.084 0.000 1.181 474 L HN 0.362 nan 8.230 nan 0.000 0.460 475 D N 0.159 120.649 120.400 0.151 0.000 2.811 475 D HA -0.254 4.388 4.640 0.003 0.000 0.231 475 D C 0.444 176.870 176.300 0.211 0.000 1.157 475 D CA 0.711 54.848 54.000 0.228 0.000 0.716 475 D CB -0.257 40.628 40.800 0.141 0.000 1.077 475 D HN 0.326 nan 8.370 nan 0.000 0.428 476 R N -0.231 120.291 120.500 0.036 0.000 2.428 476 R HA 0.723 5.065 4.340 0.003 0.000 0.294 476 R C 0.170 176.072 176.300 -0.662 0.000 1.000 476 R CA -0.208 55.734 56.100 -0.263 0.000 0.960 476 R CB 1.473 31.600 30.300 -0.289 0.000 1.076 476 R HN 0.144 nan 8.270 nan 0.000 0.475 477 A N 2.684 124.942 122.820 -0.935 0.000 2.328 477 A HA 0.394 4.716 4.320 0.003 0.000 0.284 477 A C -1.321 175.677 177.584 -0.977 0.000 1.160 477 A CA -0.363 50.977 52.037 -1.161 0.000 0.818 477 A CB 0.197 18.668 19.000 -0.882 0.000 1.087 477 A HN 0.742 nan 8.150 nan 0.000 0.504 478 W N 1.668 122.666 121.300 -0.505 0.000 2.587 478 W HA 0.346 5.008 4.660 0.002 0.000 0.324 478 W C 0.142 176.506 176.519 -0.259 0.000 1.008 478 W CA -0.381 56.751 57.345 -0.356 0.000 1.265 478 W CB 1.382 30.586 29.460 -0.426 0.000 1.328 478 W HN 0.665 nan 8.180 nan 0.000 0.432 479 Q N 2.698 122.521 119.800 0.038 0.000 2.288 479 Q HA 0.255 4.597 4.340 0.003 0.000 0.258 479 Q C -0.046 176.010 176.000 0.093 0.000 0.957 479 Q CA 0.490 56.322 55.803 0.049 0.000 0.919 479 Q CB 1.327 30.076 28.738 0.018 0.000 1.185 479 Q HN 0.848 nan 8.270 nan 0.000 0.408 480 C N 2.169 121.550 119.300 0.135 0.000 2.845 480 C HA 0.364 4.826 4.460 0.003 0.000 0.393 480 C C 1.031 176.135 174.990 0.190 0.000 1.712 480 C CA 0.220 59.331 59.018 0.155 0.000 2.337 480 C CB -0.262 27.581 27.740 0.172 0.000 2.312 480 C HN 0.898 nan 8.230 nan 0.000 0.623 481 G N 0.800 109.784 108.800 0.307 0.000 2.491 481 G HA2 0.462 4.424 3.960 0.003 0.000 0.242 481 G HA3 0.462 4.424 3.960 0.003 0.000 0.242 481 G C -0.605 174.466 174.900 0.286 0.000 1.266 481 G CA 0.676 45.913 45.100 0.229 0.000 0.844 481 G HN 0.398 nan 8.290 nan 0.000 0.571 482 T N -0.208 114.460 114.554 0.190 0.000 3.105 482 T HA 0.458 4.810 4.350 0.003 0.000 0.321 482 T C -1.233 173.540 174.700 0.123 0.000 1.135 482 T CA -0.407 61.791 62.100 0.163 0.000 1.053 482 T CB 1.495 70.416 68.868 0.089 0.000 1.133 482 T HN 0.470 nan 8.240 nan 0.000 0.463 483 V N 5.995 125.986 119.914 0.129 0.000 2.483 483 V HA 0.546 4.668 4.120 0.003 0.000 0.297 483 V C -0.658 175.447 176.094 0.018 0.000 1.027 483 V CA -0.713 61.638 62.300 0.086 0.000 0.855 483 V CB 1.777 33.689 31.823 0.148 0.000 0.995 483 V HN 0.894 nan 8.190 nan 0.000 0.424 484 Q N 4.219 124.024 119.800 0.008 0.000 2.356 484 Q HA 0.688 5.030 4.340 0.003 0.000 0.270 484 Q C -1.390 174.567 176.000 -0.072 0.000 1.058 484 Q CA -0.974 54.786 55.803 -0.072 0.000 0.802 484 Q CB 3.169 31.825 28.738 -0.136 0.000 1.303 484 Q HN 0.511 nan 8.270 nan 0.000 0.444 485 L N 2.344 123.443 121.223 -0.207 0.000 2.280 485 L HA 0.433 4.775 4.340 0.003 0.000 0.287 485 L C -1.358 175.222 176.870 -0.483 0.000 1.023 485 L CA -0.113 54.530 54.840 -0.329 0.000 0.819 485 L CB 1.230 43.026 42.059 -0.438 0.000 1.212 485 L HN 0.582 nan 8.230 nan 0.000 0.420 486 D N 3.907 124.114 120.400 -0.322 0.000 2.471 486 D HA 0.254 4.896 4.640 0.003 0.000 0.245 486 D C -0.276 175.951 176.300 -0.122 0.000 1.116 486 D CA -0.239 53.633 54.000 -0.212 0.000 0.853 486 D CB 0.630 41.526 40.800 0.160 0.000 1.123 486 D HN 0.320 nan 8.370 nan 0.000 0.540 487 F N 1.647 121.530 119.950 -0.112 0.000 2.664 487 F HA 0.244 4.773 4.527 0.004 0.000 0.303 487 F C 1.940 177.709 175.800 -0.052 0.000 1.092 487 F CA -0.238 57.713 58.000 -0.081 0.000 1.305 487 F CB 0.162 39.098 39.000 -0.106 0.000 1.054 487 F HN 0.247 nan 8.300 nan 0.000 0.565 488 S N -0.411 115.350 115.700 0.102 0.000 2.591 488 S HA 0.166 4.638 4.470 0.003 0.000 0.235 488 S C 2.030 176.679 174.600 0.081 0.000 1.074 488 S CA 0.015 58.272 58.200 0.095 0.000 0.925 488 S CB 0.012 63.272 63.200 0.100 0.000 0.818 488 S HN 0.184 nan 8.310 nan 0.000 0.535 489 L N 2.542 123.789 121.223 0.038 0.000 2.079 489 L HA -0.056 4.286 4.340 0.003 0.000 0.210 489 L C -0.788 176.094 176.870 0.020 0.000 1.081 489 L CA 1.226 56.073 54.840 0.011 0.000 0.752 489 L CB -1.965 40.039 42.059 -0.092 0.000 0.896 489 L HN 0.255 nan 8.230 nan 0.000 0.433 490 P HA -0.163 nan 4.420 nan 0.000 0.216 490 P C 1.853 179.194 177.300 0.069 0.000 1.153 490 P CA 1.538 64.667 63.100 0.049 0.000 0.848 490 P CB 0.122 31.855 31.700 0.054 0.000 0.787 491 S N -0.214 115.529 115.700 0.071 0.000 2.348 491 S HA -0.127 4.345 4.470 0.003 0.000 0.221 491 S C 2.101 176.739 174.600 0.063 0.000 1.033 491 S CA 1.052 59.292 58.200 0.067 0.000 1.010 491 S CB -0.609 62.630 63.200 0.066 0.000 0.891 491 S HN 0.023 nan 8.310 nan 0.000 0.442 492 R N 0.170 120.712 120.500 0.070 0.000 2.200 492 R HA 0.051 4.394 4.340 0.003 0.000 0.234 492 R C 1.327 177.659 176.300 0.052 0.000 1.127 492 R CA 0.959 57.101 56.100 0.070 0.000 0.989 492 R CB -0.233 30.124 30.300 0.096 0.000 0.869 492 R HN 0.411 nan 8.270 nan 0.000 0.459 493 L N 0.076 121.327 121.223 0.046 0.000 2.818 493 L HA 0.178 4.520 4.340 0.003 0.000 0.243 493 L C -0.005 176.894 176.870 0.048 0.000 1.185 493 L CA -0.191 54.668 54.840 0.032 0.000 0.988 493 L CB 0.508 42.576 42.059 0.015 0.000 1.292 493 L HN 0.040 nan 8.230 nan 0.000 0.519 494 S N 0.553 116.287 115.700 0.056 0.000 3.641 494 S HA -0.189 4.283 4.470 0.003 0.000 0.346 494 S C 0.590 175.248 174.600 0.096 0.000 1.074 494 S CA 0.520 58.757 58.200 0.062 0.000 1.026 494 S CB -1.143 62.083 63.200 0.043 0.000 0.908 494 S HN 0.549 nan 8.310 nan 0.000 0.479 495 A N 1.192 124.090 122.820 0.129 0.000 2.354 495 A HA 0.806 5.128 4.320 0.003 0.000 0.269 495 A C 0.558 178.281 177.584 0.232 0.000 1.109 495 A CA 0.410 52.581 52.037 0.224 0.000 0.800 495 A CB 0.851 19.960 19.000 0.181 0.000 1.045 495 A HN 1.479 nan 8.150 nan 0.000 0.489 496 S N 0.281 116.180 115.700 0.332 0.000 2.611 496 S HA 0.784 5.256 4.470 0.003 0.000 0.268 496 S C -1.013 173.803 174.600 0.360 0.000 1.156 496 S CA -0.425 57.926 58.200 0.252 0.000 0.817 496 S CB 0.933 64.180 63.200 0.079 0.000 1.122 496 S HN 1.895 nan 8.310 nan 0.000 0.466 497 Y N -1.486 118.905 120.300 0.150 0.000 2.609 497 Y HA 0.768 5.320 4.550 0.004 0.000 0.336 497 Y C -1.469 174.489 175.900 0.097 0.000 1.129 497 Y CA -1.572 56.601 58.100 0.122 0.000 1.040 497 Y CB 0.686 39.258 38.460 0.186 0.000 1.310 497 Y HN 0.539 nan 8.280 nan 0.000 0.460 498 V N 3.315 123.331 119.914 0.171 0.000 2.427 498 V HA 0.543 4.665 4.120 0.003 0.000 0.268 498 V C 0.952 177.199 176.094 0.255 0.000 1.046 498 V CA 0.186 62.544 62.300 0.098 0.000 0.970 498 V CB 0.272 32.164 31.823 0.115 0.000 1.001 498 V HN 1.081 nan 8.190 nan 0.000 0.476 499 G N 3.329 112.165 108.800 0.060 0.000 2.653 499 G HA2 0.218 4.180 3.960 0.003 0.000 0.265 499 G HA3 0.218 4.180 3.960 0.003 0.000 0.265 499 G C 0.607 175.524 174.900 0.028 0.000 1.237 499 G CA -0.319 44.860 45.100 0.130 0.000 0.946 499 G HN 0.784 nan 8.290 nan 0.000 0.522 500 E N -0.228 119.764 120.200 -0.345 0.000 2.110 500 E HA -0.137 4.215 4.350 0.003 0.000 0.193 500 E C 1.229 177.716 176.600 -0.188 0.000 0.988 500 E CA 1.379 57.437 56.400 -0.570 0.000 0.804 500 E CB -0.008 29.213 29.700 -0.798 0.000 0.745 500 E HN 0.688 nan 8.360 nan 0.000 0.458 501 D N -0.117 120.204 120.400 -0.131 0.000 2.400 501 D HA -0.007 4.635 4.640 0.003 0.000 0.243 501 D C -0.233 176.042 176.300 -0.042 0.000 1.184 501 D CA -0.142 53.814 54.000 -0.073 0.000 0.853 501 D CB -0.421 40.339 40.800 -0.067 0.000 0.944 501 D HN -0.056 nan 8.370 nan 0.000 0.501 502 N N -0.006 118.682 118.700 -0.019 0.000 2.661 502 N HA -0.281 4.461 4.740 0.003 0.000 0.249 502 N C -0.540 174.958 175.510 -0.020 0.000 1.142 502 N CA 1.341 54.394 53.050 0.005 0.000 0.727 502 N CB -0.690 37.804 38.487 0.011 0.000 1.099 502 N HN 0.817 nan 8.380 nan 0.000 0.558 503 E N 0.256 120.428 120.200 -0.047 0.000 2.277 503 E HA 0.205 4.558 4.350 0.003 0.000 0.274 503 E C 0.070 176.601 176.600 -0.114 0.000 1.022 503 E CA -0.927 55.432 56.400 -0.069 0.000 0.853 503 E CB 0.869 30.525 29.700 -0.074 0.000 1.086 503 E HN 0.255 nan 8.360 nan 0.000 0.397 504 R N 2.978 123.410 120.500 -0.113 0.000 2.347 504 R HA 0.201 4.543 4.340 0.003 0.000 0.304 504 R C -0.825 175.337 176.300 -0.230 0.000 1.072 504 R CA -0.063 55.944 56.100 -0.156 0.000 0.980 504 R CB 0.509 30.756 30.300 -0.088 0.000 0.986 504 R HN 0.529 nan 8.270 nan 0.000 0.448 505 K N 2.678 122.819 120.400 -0.432 0.000 2.443 505 K HA 0.364 4.686 4.320 0.003 0.000 0.251 505 K C -1.211 175.200 176.600 -0.315 0.000 0.972 505 K CA -1.036 54.984 56.287 -0.445 0.000 0.833 505 K CB 2.583 34.688 32.500 -0.658 0.000 1.317 505 K HN 0.232 nan 8.250 nan 0.000 0.441 506 V N 3.622 123.499 119.914 -0.060 0.000 2.465 506 V HA 0.262 4.384 4.120 0.003 0.000 0.279 506 V C -1.900 174.363 176.094 0.282 0.000 1.045 506 V CA -1.614 60.749 62.300 0.106 0.000 0.938 506 V CB 0.932 32.796 31.823 0.068 0.000 0.986 506 V HN 0.711 nan 8.190 nan 0.000 0.467 507 P HA 0.253 nan 4.420 nan 0.000 0.277 507 P C -0.498 176.902 177.300 0.165 0.000 1.240 507 P CA -0.149 63.142 63.100 0.318 0.000 0.798 507 P CB 1.382 33.177 31.700 0.158 0.000 0.979 508 V N 3.251 123.250 119.914 0.142 0.000 2.834 508 V HA 0.287 4.409 4.120 0.003 0.000 0.301 508 V C 0.712 176.812 176.094 0.009 0.000 1.066 508 V CA -0.118 62.282 62.300 0.167 0.000 1.052 508 V CB 0.806 32.763 31.823 0.223 0.000 1.021 508 V HN 0.624 nan 8.190 nan 0.000 0.480 509 M N 4.799 124.370 119.600 -0.047 0.000 2.259 509 M HA 0.600 5.082 4.480 0.003 0.000 0.304 509 M C -1.525 174.697 176.300 -0.129 0.000 1.019 509 M CA -0.265 54.880 55.300 -0.258 0.000 0.922 509 M CB 1.440 33.790 32.600 -0.417 0.000 1.600 509 M HN 0.501 nan 8.290 nan 0.000 0.433 510 I N 4.702 125.181 120.570 -0.151 0.000 2.354 510 I HA 0.367 4.539 4.170 0.003 0.000 0.292 510 I C -0.413 175.692 176.117 -0.020 0.000 0.989 510 I CA -0.600 60.687 61.300 -0.022 0.000 1.188 510 I CB 1.265 39.240 38.000 -0.040 0.000 1.342 510 I HN 0.647 nan 8.210 nan 0.000 0.457 511 H N 6.859 125.886 119.070 -0.071 0.000 2.463 511 H HA 0.644 5.202 4.556 0.003 0.000 0.332 511 H C -0.473 174.785 175.328 -0.116 0.000 1.127 511 H CA -0.993 54.990 56.048 -0.109 0.000 1.238 511 H CB 1.811 31.602 29.762 0.048 0.000 1.478 511 H HN 0.440 nan 8.280 nan 0.000 0.499 512 R N 1.577 122.034 120.500 -0.073 0.000 2.594 512 R HA 0.628 4.970 4.340 0.003 0.000 0.265 512 R C -2.331 173.905 176.300 -0.107 0.000 1.070 512 R CA -0.771 55.298 56.100 -0.052 0.000 0.909 512 R CB 1.425 31.697 30.300 -0.048 0.000 1.243 512 R HN 0.671 nan 8.270 nan 0.000 0.455 513 A N 4.446 127.224 122.820 -0.069 0.000 2.422 513 A HA 0.601 4.923 4.320 0.003 0.000 0.302 513 A C 0.267 177.790 177.584 -0.103 0.000 1.041 513 A CA -0.795 51.189 52.037 -0.088 0.000 0.708 513 A CB 1.031 20.025 19.000 -0.009 0.000 1.257 513 A HN 0.569 nan 8.150 nan 0.000 0.414 514 I N 1.403 121.872 120.570 -0.169 0.000 2.499 514 I HA 0.007 4.179 4.170 0.003 0.000 0.243 514 I C 2.023 178.103 176.117 -0.063 0.000 1.085 514 I CA 1.178 62.358 61.300 -0.199 0.000 1.422 514 I CB -1.159 36.653 38.000 -0.313 0.000 1.165 514 I HN 0.711 nan 8.210 nan 0.000 0.440 515 L N 0.242 121.363 121.223 -0.170 0.000 2.313 515 L HA 0.131 4.473 4.340 0.003 0.000 0.214 515 L C 1.901 178.751 176.870 -0.034 0.000 1.119 515 L CA 0.954 55.613 54.840 -0.303 0.000 0.809 515 L CB -0.664 41.057 42.059 -0.563 0.000 0.933 515 L HN 0.538 nan 8.230 nan 0.000 0.449 516 G N 0.265 109.063 108.800 -0.003 0.000 5.005 516 G HA2 -0.310 3.652 3.960 0.003 0.000 0.251 516 G HA3 -0.310 3.652 3.960 0.003 0.000 0.251 516 G C 0.303 175.244 174.900 0.069 0.000 1.536 516 G CA 0.173 45.298 45.100 0.041 0.000 1.060 516 G HN 0.537 nan 8.290 nan 0.000 0.683 517 S N -0.230 115.513 115.700 0.071 0.000 2.540 517 S HA 0.689 5.161 4.470 0.003 0.000 0.275 517 S C 1.178 175.827 174.600 0.082 0.000 1.123 517 S CA 0.280 58.572 58.200 0.153 0.000 0.907 517 S CB 1.732 65.028 63.200 0.160 0.000 1.081 517 S HN 0.456 nan 8.310 nan 0.000 0.476 518 M N 1.731 121.347 119.600 0.027 0.000 2.108 518 M HA -0.075 4.407 4.480 0.003 0.000 0.261 518 M C 1.645 177.861 176.300 -0.140 0.000 1.066 518 M CA 1.785 56.938 55.300 -0.245 0.000 1.107 518 M CB -1.824 30.286 32.600 -0.816 0.000 1.356 518 M HN 0.807 nan 8.290 nan 0.000 0.406 519 E N 0.161 120.422 120.200 0.102 0.000 2.023 519 E HA -0.189 4.164 4.350 0.003 0.000 0.196 519 E C 2.099 178.751 176.600 0.086 0.000 1.003 519 E CA 1.576 58.143 56.400 0.278 0.000 0.809 519 E CB -0.403 29.526 29.700 0.382 0.000 0.755 519 E HN 0.407 nan 8.360 nan 0.000 0.449 520 R N -0.567 119.947 120.500 0.023 0.000 2.081 520 R HA -0.146 4.196 4.340 0.003 0.000 0.235 520 R C 2.166 178.350 176.300 -0.193 0.000 1.131 520 R CA 1.294 57.332 56.100 -0.103 0.000 0.960 520 R CB -0.457 29.800 30.300 -0.072 0.000 0.856 520 R HN 0.183 nan 8.270 nan 0.000 0.436 521 F N 0.915 120.722 119.950 -0.239 0.000 2.171 521 F HA -0.112 4.418 4.527 0.004 0.000 0.300 521 F C 1.890 177.518 175.800 -0.287 0.000 1.090 521 F CA 1.415 59.231 58.000 -0.306 0.000 1.293 521 F CB -0.055 38.785 39.000 -0.266 0.000 1.013 521 F HN 0.015 nan 8.300 nan 0.000 0.486 522 I N -0.677 119.833 120.570 -0.100 0.000 2.315 522 I HA -0.219 3.953 4.170 0.003 0.000 0.248 522 I C 2.676 178.735 176.117 -0.095 0.000 1.117 522 I CA 1.237 62.504 61.300 -0.056 0.000 1.404 522 I CB -1.145 36.888 38.000 0.055 0.000 1.071 522 I HN 0.225 nan 8.210 nan 0.000 0.419 523 G N 1.453 110.113 108.800 -0.233 0.000 2.418 523 G HA2 -0.200 3.763 3.960 0.003 0.000 0.217 523 G HA3 -0.200 3.763 3.960 0.003 0.000 0.217 523 G C 1.537 176.111 174.900 -0.544 0.000 1.158 523 G CA 0.462 45.297 45.100 -0.443 0.000 0.771 523 G HN 0.154 nan 8.290 nan 0.000 0.545 524 I N 1.069 121.182 120.570 -0.761 0.000 2.179 524 I HA -0.069 4.103 4.170 0.003 0.000 0.242 524 I C 2.835 178.537 176.117 -0.691 0.000 1.088 524 I CA 0.642 61.330 61.300 -1.019 0.000 1.357 524 I CB -1.274 35.884 38.000 -1.405 0.000 1.051 524 I HN 0.149 nan 8.210 nan 0.000 0.409 525 L N 0.007 120.868 121.223 -0.604 0.000 2.131 525 L HA -0.194 4.148 4.340 0.003 0.000 0.210 525 L C 2.483 179.214 176.870 -0.232 0.000 1.092 525 L CA 1.351 55.919 54.840 -0.454 0.000 0.759 525 L CB -0.943 41.034 42.059 -0.137 0.000 0.903 525 L HN 0.247 nan 8.230 nan 0.000 0.435 526 T N -0.692 113.848 114.554 -0.023 0.000 2.746 526 T HA -0.163 4.189 4.350 0.003 0.000 0.267 526 T C 1.710 176.363 174.700 -0.078 0.000 1.039 526 T CA 1.309 63.429 62.100 0.032 0.000 1.142 526 T CB -0.096 68.934 68.868 0.270 0.000 0.866 526 T HN 0.438 nan 8.240 nan 0.000 0.444 527 E N 0.645 120.789 120.200 -0.092 0.000 2.112 527 E HA -0.099 4.253 4.350 0.003 0.000 0.190 527 E C 2.306 178.847 176.600 -0.098 0.000 0.979 527 E CA 0.786 57.161 56.400 -0.040 0.000 0.814 527 E CB -0.088 29.621 29.700 0.015 0.000 0.762 527 E HN 0.408 nan 8.360 nan 0.000 0.460 528 E N 0.817 120.866 120.200 -0.252 0.000 2.085 528 E HA -0.182 4.170 4.350 0.003 0.000 0.194 528 E C 1.252 177.680 176.600 -0.287 0.000 0.994 528 E CA 1.336 57.547 56.400 -0.314 0.000 0.801 528 E CB -0.160 29.209 29.700 -0.553 0.000 0.743 528 E HN 0.170 nan 8.360 nan 0.000 0.453 529 F N -0.223 119.652 119.950 -0.125 0.000 2.749 529 F HA 0.486 5.014 4.527 0.003 0.000 0.300 529 F C 1.261 177.010 175.800 -0.086 0.000 1.103 529 F CA 0.159 58.068 58.000 -0.151 0.000 1.342 529 F CB -0.298 38.527 39.000 -0.291 0.000 1.098 529 F HN 0.103 nan 8.300 nan 0.000 0.586 530 A N 0.315 123.170 122.820 0.058 0.000 2.791 530 A HA 0.058 4.380 4.320 0.003 0.000 0.292 530 A C 1.826 179.470 177.584 0.099 0.000 1.487 530 A CA 1.137 53.233 52.037 0.098 0.000 0.760 530 A CB -1.917 17.178 19.000 0.158 0.000 1.031 530 A HN 1.480 nan 8.150 nan 0.000 0.503 531 G N -2.911 105.793 108.800 -0.161 0.000 2.267 531 G HA2 -0.272 3.690 3.960 0.003 0.000 0.257 531 G HA3 -0.272 3.690 3.960 0.003 0.000 0.257 531 G C 0.165 174.818 174.900 -0.411 0.000 0.998 531 G CA 0.545 45.453 45.100 -0.319 0.000 0.620 531 G HN 1.382 nan 8.290 nan 0.000 0.529 532 F N 2.099 121.863 119.950 -0.309 0.000 2.640 532 F HA 0.552 5.081 4.527 0.003 0.000 0.354 532 F C 0.737 176.317 175.800 -0.365 0.000 1.213 532 F CA -1.107 56.757 58.000 -0.226 0.000 1.314 532 F CB -0.595 38.322 39.000 -0.138 0.000 1.679 532 F HN 0.013 nan 8.300 nan 0.000 0.622 533 F N 2.129 122.029 119.950 -0.084 0.000 2.572 533 F HA 0.176 4.706 4.527 0.005 0.000 0.370 533 F C -1.527 174.009 175.800 -0.440 0.000 1.103 533 F CA -2.269 55.525 58.000 -0.343 0.000 1.286 533 F CB -0.391 38.476 39.000 -0.222 0.000 1.105 533 F HN 0.156 nan 8.300 nan 0.000 0.583 534 P HA -0.033 nan 4.420 nan 0.000 0.267 534 P C 0.827 178.023 177.300 -0.173 0.000 1.201 534 P CA 0.414 63.335 63.100 -0.299 0.000 0.775 534 P CB 0.448 31.995 31.700 -0.254 0.000 0.854 535 T N 1.224 115.777 114.554 -0.003 0.000 2.699 535 T HA -0.189 4.163 4.350 0.003 0.000 0.268 535 T C 1.419 176.162 174.700 0.072 0.000 1.036 535 T CA 1.583 63.722 62.100 0.065 0.000 1.147 535 T CB -0.674 68.302 68.868 0.180 0.000 0.862 535 T HN 0.642 nan 8.240 nan 0.000 0.446 536 W N 1.325 122.610 121.300 -0.025 0.000 2.364 536 W HA 0.025 4.687 4.660 0.004 0.000 0.281 536 W C 1.263 177.762 176.519 -0.035 0.000 1.219 536 W CA 0.480 57.805 57.345 -0.034 0.000 1.220 536 W CB -1.119 28.303 29.460 -0.064 0.000 1.127 536 W HN 0.281 nan 8.180 nan 0.000 0.556 537 L N 1.132 121.935 121.223 -0.701 0.000 2.463 537 L HA 0.296 4.638 4.340 0.003 0.000 0.219 537 L C 1.780 178.413 176.870 -0.394 0.000 1.088 537 L CA 0.183 54.590 54.840 -0.721 0.000 0.849 537 L CB -0.812 40.671 42.059 -0.959 0.000 1.012 537 L HN -0.159 nan 8.230 nan 0.000 0.468 538 A N 0.946 123.637 122.820 -0.216 0.000 2.567 538 A HA 0.066 4.388 4.320 0.003 0.000 0.240 538 A C -1.583 175.941 177.584 -0.101 0.000 1.053 538 A CA -0.767 51.211 52.037 -0.099 0.000 0.755 538 A CB -0.154 18.836 19.000 -0.015 0.000 0.978 538 A HN 0.022 nan 8.150 nan 0.000 0.507 539 P HA -0.082 nan 4.420 nan 0.000 0.215 539 P C 0.032 177.324 177.300 -0.013 0.000 1.157 539 P CA 1.086 64.156 63.100 -0.050 0.000 0.874 539 P CB 0.118 31.811 31.700 -0.012 0.000 0.790 540 V N 0.266 120.180 119.914 0.000 0.000 2.407 540 V HA 0.147 4.269 4.120 0.003 0.000 0.291 540 V C 0.952 177.051 176.094 0.009 0.000 1.018 540 V CA -0.185 62.117 62.300 0.004 0.000 0.842 540 V CB 1.349 33.174 31.823 0.002 0.000 0.996 540 V HN -0.015 nan 8.190 nan 0.000 0.426 541 Q N 3.014 122.827 119.800 0.023 0.000 2.212 541 Q HA 0.166 4.508 4.340 0.003 0.000 0.199 541 Q C -0.097 175.961 176.000 0.096 0.000 0.950 541 Q CA 0.863 56.703 55.803 0.062 0.000 0.863 541 Q CB 0.743 29.525 28.738 0.074 0.000 0.944 541 Q HN 0.594 nan 8.270 nan 0.000 0.465 542 V N 0.386 120.328 119.914 0.047 0.000 2.932 542 V HA 0.351 4.473 4.120 0.003 0.000 0.307 542 V C -0.953 175.119 176.094 -0.036 0.000 1.147 542 V CA -0.874 61.452 62.300 0.044 0.000 0.951 542 V CB 2.449 34.295 31.823 0.038 0.000 1.031 542 V HN -0.207 nan 8.190 nan 0.000 0.426 543 V N 5.103 124.971 119.914 -0.077 0.000 2.487 543 V HA 0.559 4.681 4.120 0.003 0.000 0.298 543 V C -0.457 175.572 176.094 -0.108 0.000 1.028 543 V CA -0.408 61.782 62.300 -0.184 0.000 0.860 543 V CB 1.947 33.472 31.823 -0.496 0.000 0.991 543 V HN 0.695 nan 8.190 nan 0.000 0.427 544 I N 5.707 126.228 120.570 -0.082 0.000 2.354 544 I HA 0.535 4.707 4.170 0.003 0.000 0.292 544 I C -0.343 175.768 176.117 -0.011 0.000 0.989 544 I CA -0.291 60.988 61.300 -0.035 0.000 1.188 544 I CB 1.643 39.617 38.000 -0.044 0.000 1.342 544 I HN 0.453 nan 8.210 nan 0.000 0.457 545 M N 6.189 125.806 119.600 0.030 0.000 2.465 545 M HA 0.388 4.870 4.480 0.003 0.000 0.316 545 M C -0.474 175.873 176.300 0.078 0.000 1.121 545 M CA -0.791 54.548 55.300 0.066 0.000 0.934 545 M CB 1.991 34.652 32.600 0.102 0.000 1.692 545 M HN 0.528 nan 8.290 nan 0.000 0.444 546 N N 2.128 120.876 118.700 0.081 0.000 2.478 546 N HA 0.442 5.184 4.740 0.003 0.000 0.275 546 N C -0.141 175.416 175.510 0.078 0.000 1.221 546 N CA -0.596 52.505 53.050 0.085 0.000 0.979 546 N CB 1.180 39.713 38.487 0.078 0.000 1.202 546 N HN 0.547 nan 8.380 nan 0.000 0.564 547 I N -0.960 119.651 120.570 0.067 0.000 2.899 547 I HA 0.037 4.209 4.170 0.003 0.000 0.257 547 I C 1.158 177.303 176.117 0.048 0.000 1.115 547 I CA 1.118 62.453 61.300 0.058 0.000 1.451 547 I CB -1.128 36.900 38.000 0.047 0.000 1.251 547 I HN 0.807 nan 8.210 nan 0.000 0.456 548 T N -3.040 111.539 114.554 0.041 0.000 2.742 548 T HA 0.310 4.662 4.350 0.003 0.000 0.282 548 T C 0.528 175.249 174.700 0.035 0.000 1.025 548 T CA -0.546 61.574 62.100 0.032 0.000 1.020 548 T CB 1.978 70.859 68.868 0.022 0.000 1.317 548 T HN -0.045 nan 8.240 nan 0.000 0.538 549 D N 0.642 121.059 120.400 0.029 0.000 2.265 549 D HA -0.066 4.576 4.640 0.003 0.000 0.208 549 D C 2.127 178.446 176.300 0.032 0.000 0.977 549 D CA 1.036 55.054 54.000 0.030 0.000 0.871 549 D CB -0.318 40.496 40.800 0.022 0.000 0.925 549 D HN 0.486 nan 8.370 nan 0.000 0.485 550 S N 0.894 116.610 115.700 0.026 0.000 2.374 550 S HA -0.215 4.257 4.470 0.003 0.000 0.227 550 S C 1.665 176.286 174.600 0.034 0.000 1.037 550 S CA 1.247 59.460 58.200 0.022 0.000 1.024 550 S CB -0.113 63.093 63.200 0.011 0.000 0.861 550 S HN 0.329 nan 8.310 nan 0.000 0.456 551 Q N 0.530 120.361 119.800 0.051 0.000 2.360 551 Q HA 0.332 4.674 4.340 0.003 0.000 0.202 551 Q C 1.910 177.982 176.000 0.120 0.000 0.915 551 Q CA 0.024 55.882 55.803 0.092 0.000 0.943 551 Q CB -0.088 28.714 28.738 0.107 0.000 1.064 551 Q HN 0.246 nan 8.270 nan 0.000 0.511 552 S N 1.036 116.785 115.700 0.080 0.000 2.374 552 S HA -0.251 4.221 4.470 0.003 0.000 0.227 552 S C 1.742 176.385 174.600 0.072 0.000 1.037 552 S CA 1.481 59.723 58.200 0.068 0.000 1.024 552 S CB -0.097 63.132 63.200 0.048 0.000 0.861 552 S HN 0.516 nan 8.310 nan 0.000 0.456 553 E N -0.182 120.068 120.200 0.082 0.000 2.051 553 E HA -0.200 4.152 4.350 0.003 0.000 0.192 553 E C 1.950 178.619 176.600 0.115 0.000 0.991 553 E CA 1.106 57.555 56.400 0.081 0.000 0.799 553 E CB -0.266 29.480 29.700 0.076 0.000 0.748 553 E HN 0.640 nan 8.360 nan 0.000 0.449 554 Y N 1.055 121.361 120.300 0.008 0.000 2.224 554 Y HA -0.198 4.354 4.550 0.003 0.000 0.289 554 Y C 2.144 178.048 175.900 0.008 0.000 1.146 554 Y CA 1.324 59.428 58.100 0.007 0.000 1.182 554 Y CB -0.311 38.154 38.460 0.008 0.000 0.983 554 Y HN -0.120 nan 8.280 nan 0.000 0.524 555 V N 0.796 120.737 119.914 0.044 0.000 2.295 555 V HA -0.357 3.765 4.120 0.003 0.000 0.246 555 V C 1.985 178.032 176.094 -0.079 0.000 1.049 555 V CA 2.382 64.652 62.300 -0.050 0.000 1.024 555 V CB -0.815 31.025 31.823 0.028 0.000 0.648 555 V HN 0.484 nan 8.190 nan 0.000 0.447 556 N N -0.416 118.266 118.700 -0.030 0.000 2.104 556 N HA -0.228 4.514 4.740 0.003 0.000 0.190 556 N C 1.845 177.322 175.510 -0.055 0.000 1.024 556 N CA 1.537 54.570 53.050 -0.029 0.000 0.853 556 N CB -0.106 38.380 38.487 -0.003 0.000 1.008 556 N HN 0.602 nan 8.380 nan 0.000 0.424 557 E N 0.812 120.968 120.200 -0.073 0.000 2.051 557 E HA -0.127 4.225 4.350 0.003 0.000 0.192 557 E C 2.054 178.569 176.600 -0.142 0.000 0.991 557 E CA 0.776 57.123 56.400 -0.088 0.000 0.799 557 E CB -0.036 29.621 29.700 -0.071 0.000 0.748 557 E HN 0.336 nan 8.360 nan 0.000 0.449 558 L N 0.545 121.619 121.223 -0.250 0.000 2.083 558 L HA -0.179 4.163 4.340 0.003 0.000 0.209 558 L C 2.813 179.597 176.870 -0.143 0.000 1.083 558 L CA 1.357 56.046 54.840 -0.251 0.000 0.752 558 L CB -0.652 41.178 42.059 -0.382 0.000 0.899 558 L HN 0.277 nan 8.230 nan 0.000 0.433 559 T N -1.058 113.428 114.554 -0.113 0.000 2.701 559 T HA -0.277 4.075 4.350 0.003 0.000 0.263 559 T C 1.869 176.536 174.700 -0.056 0.000 1.040 559 T CA 1.793 63.850 62.100 -0.072 0.000 1.147 559 T CB -0.003 68.833 68.868 -0.053 0.000 0.865 559 T HN 0.194 nan 8.240 nan 0.000 0.426 560 Q N 1.101 120.871 119.800 -0.051 0.000 2.112 560 Q HA -0.124 4.218 4.340 0.003 0.000 0.206 560 Q C 2.173 178.150 176.000 -0.039 0.000 0.987 560 Q CA 2.185 57.966 55.803 -0.037 0.000 0.858 560 Q CB -0.416 28.303 28.738 -0.032 0.000 0.905 560 Q HN 0.670 nan 8.270 nan 0.000 0.420 561 K N -0.971 119.396 120.400 -0.054 0.000 2.025 561 K HA -0.131 4.191 4.320 0.003 0.000 0.207 561 K C 1.810 178.383 176.600 -0.044 0.000 1.049 561 K CA 1.236 57.493 56.287 -0.050 0.000 0.933 561 K CB -0.143 32.318 32.500 -0.066 0.000 0.714 561 K HN 0.224 nan 8.250 nan 0.000 0.438 562 L N 0.872 122.064 121.223 -0.051 0.000 2.141 562 L HA -0.098 4.244 4.340 0.003 0.000 0.209 562 L C 2.490 179.343 176.870 -0.028 0.000 1.094 562 L CA 1.426 56.240 54.840 -0.042 0.000 0.763 562 L CB -0.694 41.336 42.059 -0.048 0.000 0.908 562 L HN 0.208 nan 8.230 nan 0.000 0.437 563 S N -0.427 115.257 115.700 -0.026 0.000 2.382 563 S HA -0.159 4.313 4.470 0.003 0.000 0.228 563 S C 1.865 176.458 174.600 -0.012 0.000 1.027 563 S CA 1.339 59.530 58.200 -0.016 0.000 0.991 563 S CB -0.227 62.964 63.200 -0.015 0.000 0.823 563 S HN 0.498 nan 8.310 nan 0.000 0.469 564 N N 1.589 120.280 118.700 -0.015 0.000 2.396 564 N HA 0.102 4.844 4.740 0.003 0.000 0.180 564 N C 1.283 176.786 175.510 -0.011 0.000 1.028 564 N CA 0.981 54.024 53.050 -0.012 0.000 0.893 564 N CB -0.485 37.994 38.487 -0.013 0.000 0.967 564 N HN 0.478 nan 8.380 nan 0.000 0.440 565 A N -0.155 122.656 122.820 -0.015 0.000 2.302 565 A HA 0.448 4.770 4.320 0.003 0.000 0.219 565 A C 1.399 178.978 177.584 -0.008 0.000 1.243 565 A CA 0.519 52.548 52.037 -0.014 0.000 0.856 565 A CB -0.474 18.513 19.000 -0.022 0.000 0.893 565 A HN 0.266 nan 8.150 nan 0.000 0.491 566 G N -0.801 107.997 108.800 -0.004 0.000 2.136 566 G HA2 -0.224 3.739 3.960 0.003 0.000 0.242 566 G HA3 -0.224 3.739 3.960 0.003 0.000 0.242 566 G C 0.041 174.945 174.900 0.007 0.000 0.989 566 G CA 0.364 45.466 45.100 0.003 0.000 0.682 566 G HN 0.486 nan 8.290 nan 0.000 0.522 567 I N 0.316 120.886 120.570 0.001 0.000 2.385 567 I HA 0.365 4.537 4.170 0.003 0.000 0.294 567 I C 1.004 177.124 176.117 0.005 0.000 0.988 567 I CA -0.907 60.396 61.300 0.005 0.000 1.265 567 I CB 1.192 39.188 38.000 -0.006 0.000 1.388 567 I HN -0.049 nan 8.210 nan 0.000 0.480 568 R N 4.800 125.308 120.500 0.012 0.000 2.325 568 R HA 0.360 4.702 4.340 0.003 0.000 0.323 568 R C -0.757 175.544 176.300 0.002 0.000 1.177 568 R CA -0.146 55.959 56.100 0.008 0.000 1.018 568 R CB 0.779 31.084 30.300 0.009 0.000 1.070 568 R HN 0.387 nan 8.270 nan 0.000 0.495 569 V N 3.227 123.137 119.914 -0.007 0.000 2.864 569 V HA 0.519 4.641 4.120 0.003 0.000 0.314 569 V C -1.121 174.958 176.094 -0.025 0.000 1.073 569 V CA -0.787 61.501 62.300 -0.019 0.000 0.956 569 V CB 2.208 34.016 31.823 -0.026 0.000 1.023 569 V HN 0.546 nan 8.190 nan 0.000 0.435 570 K N 3.862 124.236 120.400 -0.044 0.000 2.464 570 K HA 0.769 5.091 4.320 0.003 0.000 0.253 570 K C -0.758 175.806 176.600 -0.059 0.000 0.933 570 K CA -0.352 55.908 56.287 -0.044 0.000 0.801 570 K CB 2.131 34.603 32.500 -0.048 0.000 1.271 570 K HN 0.881 nan 8.250 nan 0.000 0.430 571 A N 1.411 124.212 122.820 -0.032 0.000 2.306 571 A HA 0.408 4.730 4.320 0.003 0.000 0.314 571 A C -0.751 176.835 177.584 0.003 0.000 1.164 571 A CA -0.295 51.730 52.037 -0.021 0.000 0.822 571 A CB 0.547 19.542 19.000 -0.008 0.000 1.130 571 A HN 0.606 nan 8.150 nan 0.000 0.496 572 D N 2.509 122.924 120.400 0.025 0.000 2.420 572 D HA 0.381 5.023 4.640 0.003 0.000 0.255 572 D C -0.207 176.147 176.300 0.089 0.000 1.185 572 D CA -0.195 53.858 54.000 0.089 0.000 0.904 572 D CB 0.538 41.449 40.800 0.185 0.000 1.102 572 D HN 0.357 nan 8.370 nan 0.000 0.534 573 L N 2.679 123.946 121.223 0.073 0.000 2.741 573 L HA 0.333 4.675 4.340 0.003 0.000 0.237 573 L C 1.212 178.122 176.870 0.066 0.000 1.178 573 L CA -0.380 54.499 54.840 0.064 0.000 0.973 573 L CB -0.016 42.072 42.059 0.048 0.000 1.255 573 L HN 0.024 nan 8.230 nan 0.000 0.498 574 R N 1.069 121.620 120.500 0.085 0.000 2.698 574 R HA -0.060 4.283 4.340 0.003 0.000 0.266 574 R C 0.509 176.846 176.300 0.062 0.000 1.026 574 R CA -0.081 56.065 56.100 0.078 0.000 1.102 574 R CB 0.188 30.555 30.300 0.111 0.000 0.978 574 R HN -0.019 nan 8.270 nan 0.000 0.436 575 N N 2.552 121.272 118.700 0.033 0.000 2.968 575 N HA -0.011 4.731 4.740 0.003 0.000 0.271 575 N C -1.132 174.370 175.510 -0.014 0.000 1.174 575 N CA 0.232 53.290 53.050 0.013 0.000 1.096 575 N CB 0.292 38.778 38.487 -0.001 0.000 1.403 575 N HN 0.371 nan 8.380 nan 0.000 0.522 576 E N 0.818 121.025 120.200 0.010 0.000 2.369 576 E HA 0.280 4.632 4.350 0.003 0.000 0.270 576 E C -0.424 176.192 176.600 0.027 0.000 0.909 576 E CA -0.726 55.653 56.400 -0.035 0.000 0.775 576 E CB 1.502 31.238 29.700 0.062 0.000 1.270 576 E HN 0.325 nan 8.360 nan 0.000 0.445 577 K N 1.043 121.443 120.400 0.000 0.000 2.436 577 K HA 0.016 4.338 4.320 0.003 0.000 0.275 577 K C 1.282 177.961 176.600 0.131 0.000 0.999 577 K CA -0.144 56.177 56.287 0.056 0.000 0.980 577 K CB 0.648 33.174 32.500 0.044 0.000 0.919 577 K HN 0.350 nan 8.250 nan 0.000 0.484 578 I N 3.368 123.999 120.570 0.102 0.000 2.264 578 I HA -0.197 3.976 4.170 0.003 0.000 0.248 578 I C 1.891 178.081 176.117 0.121 0.000 1.111 578 I CA 1.872 63.238 61.300 0.110 0.000 1.382 578 I CB -0.565 37.484 38.000 0.083 0.000 1.060 578 I HN 0.881 nan 8.210 nan 0.000 0.418 579 G N -0.576 108.292 108.800 0.115 0.000 2.422 579 G HA2 -0.323 3.640 3.960 0.003 0.000 0.218 579 G HA3 -0.323 3.640 3.960 0.003 0.000 0.218 579 G C 1.690 176.661 174.900 0.118 0.000 1.146 579 G CA 0.803 45.963 45.100 0.101 0.000 0.769 579 G HN 0.468 nan 8.290 nan 0.000 0.547 580 F N 1.579 121.528 119.950 -0.002 0.000 2.102 580 F HA 0.008 4.537 4.527 0.003 0.000 0.298 580 F C 2.669 178.440 175.800 -0.048 0.000 1.105 580 F CA 1.852 59.839 58.000 -0.022 0.000 1.239 580 F CB -0.085 38.904 39.000 -0.019 0.000 0.991 580 F HN 0.036 nan 8.300 nan 0.000 0.474 581 K N 0.473 120.945 120.400 0.120 0.000 1.985 581 K HA -0.176 4.146 4.320 0.003 0.000 0.210 581 K C 2.122 178.682 176.600 -0.068 0.000 1.047 581 K CA 2.195 58.480 56.287 -0.003 0.000 0.932 581 K CB -0.543 32.060 32.500 0.172 0.000 0.716 581 K HN 0.320 nan 8.250 nan 0.000 0.439 582 I N 0.993 121.592 120.570 0.049 0.000 2.248 582 I HA -0.304 3.868 4.170 0.003 0.000 0.248 582 I C 2.715 178.817 176.117 -0.026 0.000 1.107 582 I CA 0.928 62.265 61.300 0.061 0.000 1.373 582 I CB -0.225 37.815 38.000 0.066 0.000 1.055 582 I HN 0.184 nan 8.210 nan 0.000 0.418 583 R N 1.191 121.632 120.500 -0.099 0.000 2.062 583 R HA -0.186 4.156 4.340 0.003 0.000 0.231 583 R C 2.047 178.207 176.300 -0.232 0.000 1.136 583 R CA 1.782 57.798 56.100 -0.141 0.000 0.948 583 R CB -0.614 29.592 30.300 -0.156 0.000 0.845 583 R HN 0.439 nan 8.270 nan 0.000 0.430 584 E N -0.588 119.362 120.200 -0.418 0.000 2.058 584 E HA -0.223 4.129 4.350 0.003 0.000 0.194 584 E C 1.767 178.145 176.600 -0.369 0.000 0.997 584 E CA 1.284 57.392 56.400 -0.488 0.000 0.801 584 E CB -0.103 29.165 29.700 -0.720 0.000 0.746 584 E HN 0.481 nan 8.360 nan 0.000 0.450 585 H N -0.459 118.543 119.070 -0.115 0.000 2.423 585 H HA -0.035 4.524 4.556 0.004 0.000 0.297 585 H C 2.211 177.484 175.328 -0.091 0.000 1.075 585 H CA 1.628 57.627 56.048 -0.080 0.000 1.342 585 H CB -0.411 29.324 29.762 -0.045 0.000 1.395 585 H HN 0.203 nan 8.280 nan 0.000 0.530 586 T N 1.581 116.132 114.554 -0.005 0.000 2.821 586 T HA -0.100 4.252 4.350 0.003 0.000 0.267 586 T C 2.174 176.812 174.700 -0.104 0.000 1.046 586 T CA 0.649 62.727 62.100 -0.037 0.000 1.139 586 T CB -0.333 68.526 68.868 -0.014 0.000 0.871 586 T HN 0.072 nan 8.240 nan 0.000 0.454 587 L N 1.057 122.213 121.223 -0.112 0.000 2.191 587 L HA 0.054 4.396 4.340 0.003 0.000 0.212 587 L C 2.201 178.984 176.870 -0.145 0.000 1.103 587 L CA 1.591 56.356 54.840 -0.126 0.000 0.769 587 L CB -0.328 41.655 42.059 -0.128 0.000 0.908 587 L HN -0.003 nan 8.230 nan 0.000 0.438 588 R N -0.046 120.385 120.500 -0.114 0.000 2.310 588 R HA 0.096 4.438 4.340 0.003 0.000 0.202 588 R C 0.002 176.226 176.300 -0.128 0.000 0.933 588 R CA -0.038 56.014 56.100 -0.080 0.000 1.054 588 R CB 0.092 30.395 30.300 0.005 0.000 0.985 588 R HN 0.249 nan 8.270 nan 0.000 0.489 589 R N -0.817 119.536 120.500 -0.245 0.000 3.532 589 R HA -0.109 4.233 4.340 0.003 0.000 0.284 589 R C -0.626 175.573 176.300 -0.169 0.000 1.140 589 R CA 0.296 56.169 56.100 -0.379 0.000 0.768 589 R CB -3.193 26.785 30.300 -0.536 0.000 1.252 589 R HN -0.023 nan 8.270 nan 0.000 0.454 590 V N 1.784 121.648 119.914 -0.084 0.000 2.479 590 V HA 0.031 4.153 4.120 0.003 0.000 0.281 590 V C -0.769 175.280 176.094 -0.076 0.000 1.031 590 V CA -0.991 61.285 62.300 -0.040 0.000 1.038 590 V CB 1.352 33.170 31.823 -0.008 0.000 0.981 590 V HN 0.060 nan 8.190 nan 0.000 0.478 591 P HA -0.140 nan 4.420 nan 0.000 0.214 591 P C -0.457 176.541 177.300 -0.503 0.000 1.169 591 P CA 1.652 64.583 63.100 -0.281 0.000 0.908 591 P CB 0.101 31.694 31.700 -0.179 0.000 0.791 592 Y N -2.599 117.708 120.300 0.011 0.000 2.446 592 Y HA 0.569 5.121 4.550 0.004 0.000 0.345 592 Y C 0.227 176.123 175.900 -0.006 0.000 0.984 592 Y CA -0.886 57.220 58.100 0.010 0.000 1.058 592 Y CB 1.411 39.874 38.460 0.006 0.000 1.220 592 Y HN -0.274 nan 8.280 nan 0.000 0.455 593 M N 4.149 123.846 119.600 0.160 0.000 2.259 593 M HA 0.498 4.980 4.480 0.003 0.000 0.304 593 M C -1.580 174.777 176.300 0.095 0.000 1.019 593 M CA -0.260 55.093 55.300 0.088 0.000 0.922 593 M CB 1.656 34.304 32.600 0.080 0.000 1.600 593 M HN 0.389 nan 8.290 nan 0.000 0.433 594 L N 4.164 125.424 121.223 0.060 0.000 2.305 594 L HA 0.662 5.004 4.340 0.003 0.000 0.284 594 L C -0.809 176.096 176.870 0.059 0.000 1.013 594 L CA -1.058 53.816 54.840 0.055 0.000 0.819 594 L CB 1.326 43.401 42.059 0.026 0.000 1.227 594 L HN 0.373 nan 8.230 nan 0.000 0.417 595 V N 1.907 121.865 119.914 0.073 0.000 2.427 595 V HA 0.330 4.452 4.120 0.003 0.000 0.286 595 V C -0.177 175.975 176.094 0.097 0.000 1.034 595 V CA -0.414 61.934 62.300 0.081 0.000 0.893 595 V CB 1.799 33.667 31.823 0.077 0.000 0.982 595 V HN 0.844 nan 8.190 nan 0.000 0.452 596 C N 4.549 123.916 119.300 0.111 0.000 2.321 596 C HA 0.788 5.250 4.460 0.003 0.000 0.323 596 C C 0.891 175.941 174.990 0.100 0.000 1.191 596 C CA -0.736 58.373 59.018 0.150 0.000 1.455 596 C CB 0.011 27.905 27.740 0.257 0.000 2.083 596 C HN 1.070 nan 8.230 nan 0.000 0.442 597 G N 1.688 110.524 108.800 0.060 0.000 2.552 597 G HA2 0.399 4.361 3.960 0.003 0.000 0.324 597 G HA3 0.399 4.361 3.960 0.003 0.000 0.324 597 G C 0.360 175.252 174.900 -0.013 0.000 1.217 597 G CA -0.234 44.883 45.100 0.029 0.000 0.989 597 G HN 0.590 nan 8.290 nan 0.000 0.490 598 D N -0.419 119.967 120.400 -0.022 0.000 2.172 598 D HA -0.150 4.492 4.640 0.003 0.000 0.196 598 D C 2.069 178.321 176.300 -0.080 0.000 0.999 598 D CA 1.007 54.975 54.000 -0.053 0.000 0.856 598 D CB 0.162 40.942 40.800 -0.034 0.000 0.934 598 D HN 0.452 nan 8.370 nan 0.000 0.453 599 K N 0.761 121.130 120.400 -0.051 0.000 1.991 599 K HA -0.206 4.116 4.320 0.003 0.000 0.212 599 K C 1.915 178.467 176.600 -0.080 0.000 1.049 599 K CA 1.340 57.596 56.287 -0.051 0.000 0.932 599 K CB -0.010 32.478 32.500 -0.021 0.000 0.717 599 K HN -0.094 nan 8.250 nan 0.000 0.441 600 E N 0.511 120.674 120.200 -0.063 0.000 2.097 600 E HA -0.176 4.176 4.350 0.003 0.000 0.196 600 E C 1.983 178.410 176.600 -0.289 0.000 1.000 600 E CA 1.358 57.721 56.400 -0.063 0.000 0.804 600 E CB -0.369 29.364 29.700 0.056 0.000 0.740 600 E HN 0.126 nan 8.360 nan 0.000 0.454 601 V N 1.234 120.856 119.914 -0.486 0.000 2.255 601 V HA -0.254 3.868 4.120 0.003 0.000 0.247 601 V C 2.090 177.861 176.094 -0.539 0.000 1.051 601 V CA 2.034 63.774 62.300 -0.933 0.000 1.018 601 V CB -0.455 31.035 31.823 -0.554 0.000 0.641 601 V HN 0.231 nan 8.190 nan 0.000 0.445 602 E N -0.250 119.786 120.200 -0.273 0.000 2.208 602 E HA -0.121 4.231 4.350 0.003 0.000 0.193 602 E C 2.444 178.974 176.600 -0.116 0.000 0.988 602 E CA 1.322 57.627 56.400 -0.157 0.000 0.828 602 E CB -0.372 29.270 29.700 -0.098 0.000 0.763 602 E HN 0.575 nan 8.360 nan 0.000 0.478 603 S N -0.610 115.019 115.700 -0.118 0.000 2.406 603 S HA -0.018 4.454 4.470 0.003 0.000 0.228 603 S C 1.550 176.134 174.600 -0.027 0.000 1.020 603 S CA 1.498 59.665 58.200 -0.055 0.000 0.965 603 S CB -0.135 63.044 63.200 -0.035 0.000 0.798 603 S HN 0.383 nan 8.310 nan 0.000 0.488 604 G N 0.870 109.638 108.800 -0.053 0.000 2.136 604 G HA2 -0.227 3.736 3.960 0.003 0.000 0.242 604 G HA3 -0.227 3.736 3.960 0.003 0.000 0.242 604 G C 0.054 175.075 174.900 0.201 0.000 0.989 604 G CA 0.704 45.863 45.100 0.099 0.000 0.682 604 G HN 0.615 nan 8.290 nan 0.000 0.522 605 K N -1.248 119.249 120.400 0.162 0.000 2.296 605 K HA 0.873 5.195 4.320 0.003 0.000 0.243 605 K C -0.018 176.703 176.600 0.200 0.000 1.082 605 K CA -0.416 55.959 56.287 0.147 0.000 0.929 605 K CB 2.127 34.671 32.500 0.072 0.000 1.353 605 K HN 0.754 nan 8.250 nan 0.000 0.536 606 V N -2.736 117.250 119.914 0.119 0.000 3.012 606 V HA 0.730 4.852 4.120 0.003 0.000 0.307 606 V C -1.320 174.818 176.094 0.073 0.000 1.166 606 V CA -1.256 61.111 62.300 0.111 0.000 0.974 606 V CB 1.503 33.370 31.823 0.074 0.000 1.040 606 V HN 0.791 nan 8.190 nan 0.000 0.428 607 A N 3.087 125.952 122.820 0.074 0.000 2.269 607 A HA 0.772 5.094 4.320 0.003 0.000 0.302 607 A C -0.263 177.361 177.584 0.067 0.000 1.266 607 A CA -0.496 51.578 52.037 0.063 0.000 0.894 607 A CB 0.563 19.600 19.000 0.061 0.000 1.147 607 A HN 1.326 nan 8.150 nan 0.000 0.537 608 V N 4.441 124.396 119.914 0.067 0.000 2.407 608 V HA 0.472 4.594 4.120 0.003 0.000 0.278 608 V C 0.344 176.503 176.094 0.109 0.000 1.037 608 V CA -0.344 62.011 62.300 0.092 0.000 0.900 608 V CB 1.029 32.901 31.823 0.082 0.000 0.983 608 V HN 0.954 nan 8.190 nan 0.000 0.459 609 R N 2.156 122.733 120.500 0.128 0.000 2.686 609 R HA 0.664 5.006 4.340 0.003 0.000 0.286 609 R C -0.308 176.060 176.300 0.112 0.000 0.969 609 R CA -0.645 55.519 56.100 0.106 0.000 0.898 609 R CB 2.377 32.724 30.300 0.079 0.000 1.183 609 R HN 0.827 nan 8.270 nan 0.000 0.456 610 T N -1.846 112.743 114.554 0.058 0.000 2.943 610 T HA 0.210 4.562 4.350 0.003 0.000 0.284 610 T C 1.130 175.812 174.700 -0.031 0.000 1.015 610 T CA -1.019 61.047 62.100 -0.057 0.000 1.042 610 T CB 1.439 70.250 68.868 -0.095 0.000 1.055 610 T HN 0.766 nan 8.240 nan 0.000 0.500 611 R N 0.578 121.041 120.500 -0.061 0.000 2.293 611 R HA 0.010 4.352 4.340 0.003 0.000 0.219 611 R C 1.184 177.564 176.300 0.133 0.000 1.091 611 R CA 0.352 56.469 56.100 0.028 0.000 1.004 611 R CB -0.194 30.107 30.300 0.002 0.000 0.865 611 R HN 0.341 nan 8.270 nan 0.000 0.469 612 R N 0.396 120.949 120.500 0.087 0.000 2.310 612 R HA 0.111 4.453 4.340 0.003 0.000 0.202 612 R C 0.979 177.305 176.300 0.044 0.000 0.933 612 R CA 0.622 56.766 56.100 0.073 0.000 1.054 612 R CB 0.364 30.661 30.300 -0.005 0.000 0.985 612 R HN 0.610 nan 8.270 nan 0.000 0.489 613 G N 1.369 110.195 108.800 0.044 0.000 2.176 613 G HA2 -0.335 3.627 3.960 0.003 0.000 0.253 613 G HA3 -0.335 3.627 3.960 0.003 0.000 0.253 613 G C 0.182 175.101 174.900 0.033 0.000 0.979 613 G CA 0.397 45.519 45.100 0.038 0.000 0.641 613 G HN 0.363 nan 8.290 nan 0.000 0.530 614 K N 0.914 121.333 120.400 0.030 0.000 2.298 614 K HA 0.347 4.669 4.320 0.003 0.000 0.280 614 K C -0.817 175.813 176.600 0.050 0.000 1.032 614 K CA -0.432 55.876 56.287 0.035 0.000 0.958 614 K CB 0.435 32.954 32.500 0.033 0.000 0.978 614 K HN 0.054 nan 8.250 nan 0.000 0.472 615 D N 4.961 125.390 120.400 0.047 0.000 2.317 615 D HA 0.127 4.769 4.640 0.003 0.000 0.234 615 D C 0.464 176.797 176.300 0.056 0.000 1.112 615 D CA -0.169 53.862 54.000 0.052 0.000 0.840 615 D CB 1.034 41.860 40.800 0.042 0.000 1.078 615 D HN 0.556 nan 8.370 nan 0.000 0.486 616 L N 2.930 124.195 121.223 0.069 0.000 2.607 616 L HA 0.253 4.595 4.340 0.003 0.000 0.228 616 L C 1.423 178.323 176.870 0.049 0.000 1.123 616 L CA 0.153 55.032 54.840 0.066 0.000 0.890 616 L CB -0.222 41.891 42.059 0.090 0.000 1.103 616 L HN 0.639 nan 8.230 nan 0.000 0.468 617 G N -0.179 108.649 108.800 0.047 0.000 2.725 617 G HA2 -0.236 3.726 3.960 0.003 0.000 0.220 617 G HA3 -0.236 3.726 3.960 0.003 0.000 0.220 617 G C -0.336 174.587 174.900 0.038 0.000 1.357 617 G CA -0.542 44.581 45.100 0.039 0.000 0.866 617 G HN 0.074 nan 8.290 nan 0.000 0.548 618 S N 0.298 116.018 115.700 0.033 0.000 2.523 618 S HA 0.653 5.125 4.470 0.003 0.000 0.275 618 S C 0.544 175.161 174.600 0.028 0.000 1.281 618 S CA 0.235 58.455 58.200 0.034 0.000 1.050 618 S CB 0.659 63.877 63.200 0.030 0.000 0.937 618 S HN 0.562 nan 8.310 nan 0.000 0.492 619 M N 2.040 121.657 119.600 0.028 0.000 2.572 619 M HA 0.345 4.827 4.480 0.003 0.000 0.299 619 M C -0.944 175.368 176.300 0.020 0.000 1.205 619 M CA -0.861 54.449 55.300 0.016 0.000 0.876 619 M CB 1.749 34.350 32.600 0.002 0.000 1.728 619 M HN 0.443 nan 8.290 nan 0.000 0.458 620 D N 1.404 121.811 120.400 0.013 0.000 2.424 620 D HA 0.045 4.687 4.640 0.003 0.000 0.244 620 D C 1.016 177.319 176.300 0.006 0.000 1.134 620 D CA 0.091 54.101 54.000 0.017 0.000 0.881 620 D CB 1.819 42.625 40.800 0.010 0.000 1.191 620 D HN 0.298 nan 8.370 nan 0.000 0.445 621 V N 3.573 123.496 119.914 0.014 0.000 2.332 621 V HA -0.311 3.812 4.120 0.003 0.000 0.248 621 V C 1.883 177.960 176.094 -0.027 0.000 1.055 621 V CA 1.669 63.962 62.300 -0.011 0.000 1.038 621 V CB -0.395 31.419 31.823 -0.015 0.000 0.651 621 V HN 0.476 nan 8.190 nan 0.000 0.450 622 N N -0.208 118.482 118.700 -0.017 0.000 2.309 622 N HA -0.153 4.589 4.740 0.003 0.000 0.182 622 N C 1.840 177.333 175.510 -0.028 0.000 1.018 622 N CA 1.261 54.298 53.050 -0.022 0.000 0.876 622 N CB -0.239 38.241 38.487 -0.012 0.000 0.972 622 N HN 0.709 nan 8.380 nan 0.000 0.434 623 E N 0.666 120.850 120.200 -0.025 0.000 2.072 623 E HA -0.145 4.208 4.350 0.003 0.000 0.191 623 E C 1.778 178.346 176.600 -0.053 0.000 0.985 623 E CA 1.391 57.773 56.400 -0.030 0.000 0.801 623 E CB 0.099 29.786 29.700 -0.021 0.000 0.750 623 E HN 0.228 nan 8.360 nan 0.000 0.452 624 V N -0.451 119.423 119.914 -0.067 0.000 2.358 624 V HA -0.204 3.918 4.120 0.003 0.000 0.246 624 V C 2.384 178.407 176.094 -0.120 0.000 1.047 624 V CA 1.489 63.720 62.300 -0.116 0.000 1.035 624 V CB -0.723 31.024 31.823 -0.126 0.000 0.658 624 V HN 0.247 nan 8.190 nan 0.000 0.452 625 I N 1.404 121.924 120.570 -0.084 0.000 2.151 625 I HA -0.294 3.878 4.170 0.003 0.000 0.243 625 I C 2.830 178.911 176.117 -0.060 0.000 1.080 625 I CA 2.641 63.899 61.300 -0.070 0.000 1.339 625 I CB -0.470 37.500 38.000 -0.050 0.000 1.039 625 I HN 0.575 nan 8.210 nan 0.000 0.409 626 E N 1.725 121.894 120.200 -0.050 0.000 2.077 626 E HA -0.237 4.115 4.350 0.003 0.000 0.193 626 E C 2.057 178.630 176.600 -0.046 0.000 0.989 626 E CA 1.559 57.935 56.400 -0.040 0.000 0.800 626 E CB -0.151 29.531 29.700 -0.030 0.000 0.746 626 E HN 0.336 nan 8.360 nan 0.000 0.452 627 K N 0.215 120.577 120.400 -0.063 0.000 2.097 627 K HA -0.037 4.285 4.320 0.003 0.000 0.205 627 K C 2.271 178.824 176.600 -0.080 0.000 1.050 627 K CA 1.319 57.565 56.287 -0.068 0.000 0.938 627 K CB -0.146 32.303 32.500 -0.084 0.000 0.718 627 K HN 0.230 nan 8.250 nan 0.000 0.442 628 L N 1.008 122.161 121.223 -0.117 0.000 2.056 628 L HA -0.195 4.147 4.340 0.003 0.000 0.207 628 L C 2.494 179.348 176.870 -0.027 0.000 1.078 628 L CA 1.295 56.076 54.840 -0.099 0.000 0.749 628 L CB -0.423 41.555 42.059 -0.135 0.000 0.901 628 L HN 0.263 nan 8.230 nan 0.000 0.433 629 Q N -0.440 119.342 119.800 -0.029 0.000 2.084 629 Q HA -0.291 4.051 4.340 0.003 0.000 0.202 629 Q C 2.193 178.189 176.000 -0.007 0.000 0.978 629 Q CA 1.768 57.565 55.803 -0.011 0.000 0.844 629 Q CB -0.093 28.635 28.738 -0.016 0.000 0.898 629 Q HN 0.337 nan 8.270 nan 0.000 0.426 630 Q N 1.170 120.961 119.800 -0.014 0.000 2.119 630 Q HA -0.193 4.149 4.340 0.003 0.000 0.201 630 Q C 1.588 177.584 176.000 -0.006 0.000 0.972 630 Q CA 1.728 57.523 55.803 -0.014 0.000 0.847 630 Q CB -0.054 28.675 28.738 -0.015 0.000 0.903 630 Q HN 0.396 nan 8.270 nan 0.000 0.433 631 E N -0.582 119.625 120.200 0.012 0.000 2.106 631 E HA -0.133 4.219 4.350 0.003 0.000 0.192 631 E C 1.815 178.448 176.600 0.055 0.000 0.984 631 E CA 1.159 57.584 56.400 0.042 0.000 0.806 631 E CB -0.099 29.652 29.700 0.085 0.000 0.750 631 E HN 0.530 nan 8.360 nan 0.000 0.458 632 I N 0.286 120.893 120.570 0.062 0.000 2.233 632 I HA -0.192 3.980 4.170 0.003 0.000 0.243 632 I C 2.805 178.928 176.117 0.010 0.000 1.093 632 I CA 0.817 62.173 61.300 0.095 0.000 1.380 632 I CB -0.244 37.812 38.000 0.094 0.000 1.067 632 I HN 0.058 nan 8.210 nan 0.000 0.413 633 R N 1.097 121.587 120.500 -0.017 0.000 2.120 633 R HA -0.158 4.184 4.340 0.003 0.000 0.234 633 R C 2.202 178.437 176.300 -0.108 0.000 1.123 633 R CA 1.871 57.940 56.100 -0.052 0.000 0.975 633 R CB -0.092 30.189 30.300 -0.031 0.000 0.866 633 R HN 0.432 nan 8.270 nan 0.000 0.446 634 S N -0.322 115.314 115.700 -0.107 0.000 2.593 634 S HA 0.113 4.585 4.470 0.003 0.000 0.217 634 S C 0.310 174.756 174.600 -0.258 0.000 0.966 634 S CA -0.223 57.893 58.200 -0.140 0.000 0.914 634 S CB 0.002 63.153 63.200 -0.083 0.000 0.776 634 S HN 0.366 nan 8.310 nan 0.000 0.523 635 R N 1.200 121.485 120.500 -0.358 0.000 3.322 635 R HA -0.128 4.214 4.340 0.003 0.000 0.253 635 R C -0.138 175.960 176.300 -0.336 0.000 0.987 635 R CA 0.713 56.362 56.100 -0.752 0.000 0.666 635 R CB -2.620 26.789 30.300 -1.485 0.000 1.072 635 R HN 0.561 nan 8.270 nan 0.000 0.447 636 S N -0.055 115.595 115.700 -0.084 0.000 2.562 636 S HA 0.196 4.668 4.470 0.003 0.000 0.281 636 S C 1.482 176.121 174.600 0.066 0.000 1.333 636 S CA -0.530 57.665 58.200 -0.009 0.000 1.052 636 S CB 0.758 63.966 63.200 0.014 0.000 0.884 636 S HN 0.395 nan 8.310 nan 0.000 0.506 637 L N 3.417 124.661 121.223 0.036 0.000 2.418 637 L HA 0.154 4.496 4.340 0.003 0.000 0.218 637 L C 0.762 177.633 176.870 0.001 0.000 1.125 637 L CA 0.473 55.329 54.840 0.026 0.000 0.835 637 L CB -0.289 41.794 42.059 0.041 0.000 0.953 637 L HN 0.647 nan 8.230 nan 0.000 0.454 638 K N -0.426 119.986 120.400 0.020 0.000 2.328 638 K HA 0.504 4.826 4.320 0.003 0.000 0.246 638 K C -0.904 175.726 176.600 0.050 0.000 0.955 638 K CA -0.821 55.476 56.287 0.017 0.000 0.817 638 K CB 1.661 34.170 32.500 0.016 0.000 1.208 638 K HN -0.111 nan 8.250 nan 0.000 0.432 639 Q N 1.042 120.870 119.800 0.046 0.000 2.237 639 Q HA 0.307 4.649 4.340 0.003 0.000 0.219 639 Q C -0.121 175.974 176.000 0.159 0.000 0.999 639 Q CA -0.940 54.940 55.803 0.128 0.000 0.959 639 Q CB 0.659 29.391 28.738 -0.009 0.000 1.173 639 Q HN 0.402 nan 8.270 nan 0.000 0.527 640 L N 1.814 123.206 121.223 0.281 0.000 2.615 640 L HA -0.120 4.222 4.340 0.003 0.000 0.284 640 L C 1.296 178.241 176.870 0.124 0.000 1.237 640 L CA 1.424 56.371 54.840 0.178 0.000 0.905 640 L CB -0.479 41.692 42.059 0.186 0.000 1.149 640 L HN 1.092 nan 8.230 nan 0.000 0.499 641 E N 1.296 121.541 120.200 0.075 0.000 4.280 641 E HA -0.254 4.098 4.350 0.003 0.000 0.363 641 E C 0.476 177.099 176.600 0.038 0.000 0.588 641 E CA 1.117 57.549 56.400 0.054 0.000 1.520 641 E CB -1.252 nan 29.700 nan 0.000 1.861 641 E HN 0.771 nan 8.360 nan 0.000 0.402 642 E N 0.000 120.223 120.200 0.038 0.000 2.725 642 E HA 0.000 4.352 4.350 0.003 0.000 0.291 642 E CA 0.000 56.412 56.400 0.021 0.000 0.976 642 E CB 0.000 29.706 29.700 0.009 0.000 0.812 642 E HN 0.000 nan 8.360 nan 0.000 0.440