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 1kog_1_D 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 0.000 176.348 176.300 0.079 0.000 0.893 242 R CA 0.000 56.134 56.100 0.056 0.000 0.921 242 R CB 0.000 30.329 30.300 0.049 0.000 0.687 243 D N 1.068 121.504 120.400 0.061 0.000 2.348 243 D HA 0.042 4.682 4.640 -0.000 0.000 0.253 243 D C 1.590 177.905 176.300 0.024 0.000 1.161 243 D CA 0.158 54.188 54.000 0.051 0.000 0.876 243 D CB 0.680 41.475 40.800 -0.009 0.000 1.160 243 D HN 0.493 nan 8.370 nan 0.000 0.459 244 H N 4.654 123.773 119.070 0.081 0.000 2.289 244 H HA -0.179 4.377 4.556 -0.000 0.000 0.296 244 H C 1.475 176.862 175.328 0.098 0.000 1.091 244 H CA 1.318 57.428 56.048 0.102 0.000 1.274 244 H CB -0.237 29.586 29.762 0.101 0.000 1.364 244 H HN 0.465 nan 8.280 nan 0.000 0.490 245 R N 0.926 121.047 120.500 -0.633 0.000 2.174 245 R HA -0.168 4.172 4.340 -0.000 0.000 0.253 245 R C 2.630 178.827 176.300 -0.170 0.000 1.165 245 R CA 2.056 57.957 56.100 -0.332 0.000 0.984 245 R CB -0.152 29.910 30.300 -0.397 0.000 0.873 245 R HN 0.467 nan 8.270 nan 0.000 0.456 246 K N 0.942 121.270 120.400 -0.120 0.000 2.029 246 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 246 K C 2.024 178.602 176.600 -0.036 0.000 1.042 246 K CA 0.935 57.179 56.287 -0.072 0.000 0.949 246 K CB 0.001 32.478 32.500 -0.039 0.000 0.740 246 K HN 0.036 nan 8.250 nan 0.000 0.442 247 I N 1.228 121.811 120.570 0.021 0.000 2.300 247 I HA -0.237 3.933 4.170 -0.000 0.000 0.252 247 I C 2.359 178.524 176.117 0.080 0.000 1.119 247 I CA 1.373 62.712 61.300 0.065 0.000 1.384 247 I CB -0.773 37.297 38.000 0.117 0.000 1.062 247 I HN 0.406 nan 8.210 nan 0.000 0.426 248 G N 1.298 110.140 108.800 0.070 0.000 2.434 248 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 248 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 248 G C 1.697 176.489 174.900 -0.179 0.000 1.202 248 G CA 0.348 45.461 45.100 0.021 0.000 0.788 248 G HN 0.152 nan 8.290 nan 0.000 0.539 249 K N 0.394 120.637 120.400 -0.262 0.000 2.152 249 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 249 K C 2.636 179.153 176.600 -0.138 0.000 1.048 249 K CA 0.882 57.019 56.287 -0.251 0.000 0.933 249 K CB -0.366 32.011 32.500 -0.204 0.000 0.721 249 K HN 0.301 nan 8.250 nan 0.000 0.447 250 Q N 0.443 120.198 119.800 -0.076 0.000 1.967 250 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 250 Q C 2.054 178.049 176.000 -0.009 0.000 0.985 250 Q CA 1.258 57.043 55.803 -0.029 0.000 0.839 250 Q CB -0.236 28.500 28.738 -0.002 0.000 0.906 250 Q HN 0.341 nan 8.270 nan 0.000 0.423 251 L N 1.086 122.322 121.223 0.022 0.000 2.645 251 L HA 0.055 4.395 4.340 -0.000 0.000 0.234 251 L C 0.047 176.946 176.870 0.049 0.000 1.165 251 L CA -0.062 54.811 54.840 0.054 0.000 0.944 251 L CB -0.272 41.858 42.059 0.119 0.000 1.149 251 L HN 0.243 nan 8.230 nan 0.000 0.446 252 D N 0.124 120.513 120.400 -0.017 0.000 2.811 252 D HA -0.228 4.412 4.640 -0.000 0.000 0.231 252 D C 1.065 177.379 176.300 0.023 0.000 1.157 252 D CA 0.576 54.541 54.000 -0.057 0.000 0.716 252 D CB -0.801 40.019 40.800 0.033 0.000 1.077 252 D HN 0.317 nan 8.370 nan 0.000 0.428 253 L N -1.117 120.152 121.223 0.077 0.000 2.275 253 L HA 0.004 4.343 4.340 -0.000 0.000 0.215 253 L C 1.192 178.318 176.870 0.428 0.000 1.119 253 L CA 1.438 56.452 54.840 0.291 0.000 0.790 253 L CB -0.700 41.582 42.059 0.371 0.000 0.919 253 L HN 0.522 nan 8.230 nan 0.000 0.443 254 Y N -3.151 117.075 120.300 -0.123 0.000 3.043 254 Y HA 0.401 4.951 4.550 -0.000 0.000 0.396 254 Y C -0.832 174.893 175.900 -0.293 0.000 1.332 254 Y CA -1.880 56.133 58.100 -0.145 0.000 1.117 254 Y CB 0.348 38.654 38.460 -0.256 0.000 2.526 254 Y HN 0.021 nan 8.280 nan 0.000 0.386 255 H N 1.068 120.071 119.070 -0.113 0.000 2.950 255 H HA 0.732 5.288 4.556 -0.000 0.000 0.307 255 H C -2.123 173.319 175.328 0.190 0.000 1.403 255 H CA -1.170 54.759 56.048 -0.198 0.000 1.145 255 H CB 1.464 31.132 29.762 -0.157 0.000 1.844 255 H HN 0.919 nan 8.280 nan 0.000 0.515 256 M N 1.714 121.243 119.600 -0.117 0.000 2.484 256 M HA 0.337 4.817 4.480 -0.000 0.000 0.289 256 M C -1.176 175.107 176.300 -0.027 0.000 1.206 256 M CA -0.619 54.641 55.300 -0.066 0.000 0.892 256 M CB 3.372 36.039 32.600 0.111 0.000 1.712 256 M HN 0.583 nan 8.290 nan 0.000 0.462 257 Q N 0.441 120.235 119.800 -0.009 0.000 2.416 257 Q HA 0.284 4.624 4.340 -0.000 0.000 0.279 257 Q C 0.215 176.269 176.000 0.089 0.000 1.101 257 Q CA -0.611 55.203 55.803 0.019 0.000 0.830 257 Q CB 2.180 30.876 28.738 -0.070 0.000 1.402 257 Q HN 0.776 nan 8.270 nan 0.000 0.445 258 E N 0.532 120.773 120.200 0.070 0.000 2.152 258 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 258 E C 1.018 177.674 176.600 0.092 0.000 0.983 258 E CA 1.341 57.788 56.400 0.078 0.000 0.818 258 E CB 0.040 29.774 29.700 0.057 0.000 0.758 258 E HN 0.566 nan 8.360 nan 0.000 0.467 259 E N 1.222 121.479 120.200 0.095 0.000 2.515 259 E HA -0.035 4.315 4.350 -0.000 0.000 0.201 259 E C 0.171 176.846 176.600 0.125 0.000 1.071 259 E CA 0.863 57.322 56.400 0.099 0.000 0.880 259 E CB 0.152 29.906 29.700 0.090 0.000 0.828 259 E HN 0.334 nan 8.360 nan 0.000 0.540 260 A N 2.549 125.466 122.820 0.163 0.000 3.216 260 A HA 0.327 4.646 4.320 -0.000 0.000 0.321 260 A C -2.610 175.068 177.584 0.157 0.000 1.042 260 A CA -1.335 50.802 52.037 0.167 0.000 0.838 260 A CB 0.519 19.675 19.000 0.260 0.000 1.136 260 A HN -0.061 nan 8.150 nan 0.000 0.483 261 P HA 0.218 nan 4.420 nan 0.000 0.266 261 P C 0.937 178.324 177.300 0.145 0.000 1.215 261 P CA 1.681 64.862 63.100 0.135 0.000 0.763 261 P CB 0.828 32.608 31.700 0.133 0.000 0.806 262 G N 3.168 112.050 108.800 0.137 0.000 2.160 262 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.251 262 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.251 262 G C 0.055 175.032 174.900 0.128 0.000 1.008 262 G CA -0.222 44.962 45.100 0.141 0.000 0.724 262 G HN 0.475 nan 8.290 nan 0.000 0.514 263 M N 0.610 120.269 119.600 0.099 0.000 2.181 263 M HA 0.447 4.926 4.480 -0.000 0.000 0.323 263 M C 0.281 176.577 176.300 -0.007 0.000 1.004 263 M CA -0.940 54.385 55.300 0.041 0.000 0.941 263 M CB 1.599 34.194 32.600 -0.007 0.000 1.579 263 M HN -0.088 nan 8.290 nan 0.000 0.427 264 V N 3.586 123.464 119.914 -0.059 0.000 2.649 264 V HA 0.226 4.346 4.120 -0.000 0.000 0.292 264 V C -0.251 175.712 176.094 -0.218 0.000 1.055 264 V CA -0.031 62.158 62.300 -0.185 0.000 1.023 264 V CB 0.576 32.093 31.823 -0.510 0.000 0.992 264 V HN 0.596 nan 8.190 nan 0.000 0.480 265 F N 3.128 122.954 119.950 -0.206 0.000 2.387 265 F HA 0.379 4.905 4.527 -0.000 0.000 0.332 265 F C 0.171 176.058 175.800 0.144 0.000 1.174 265 F CA -0.792 57.160 58.000 -0.079 0.000 1.257 265 F CB 0.278 39.090 39.000 -0.313 0.000 1.569 265 F HN 0.493 nan 8.300 nan 0.000 0.554 266 W N 2.179 123.650 121.300 0.283 0.000 2.520 266 W HA 0.023 4.683 4.660 -0.000 0.000 0.337 266 W C 0.819 177.548 176.519 0.351 0.000 1.406 266 W CA 0.233 57.803 57.345 0.375 0.000 1.318 266 W CB -0.207 29.474 29.460 0.368 0.000 1.338 266 W HN 0.341 nan 8.180 nan 0.000 0.570 267 H N 1.851 121.230 119.070 0.516 0.000 2.544 267 H HA -0.020 4.536 4.556 -0.000 0.000 0.365 267 H C 1.652 177.202 175.328 0.371 0.000 1.268 267 H CA -0.091 56.173 56.048 0.360 0.000 1.400 267 H CB 0.583 30.516 29.762 0.286 0.000 1.538 267 H HN 0.397 nan 8.280 nan 0.000 0.597 268 N N 0.959 119.854 118.700 0.324 0.000 2.037 268 N HA -0.239 4.500 4.740 -0.000 0.000 0.196 268 N C 0.796 176.494 175.510 0.314 0.000 1.034 268 N CA 2.035 55.251 53.050 0.276 0.000 0.861 268 N CB 0.008 38.596 38.487 0.167 0.000 1.039 268 N HN 0.615 nan 8.380 nan 0.000 0.427 269 D N -0.361 120.203 120.400 0.273 0.000 2.117 269 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 269 D C 1.850 178.280 176.300 0.215 0.000 0.987 269 D CA 1.307 55.422 54.000 0.191 0.000 0.829 269 D CB -0.563 40.324 40.800 0.144 0.000 0.961 269 D HN 0.491 nan 8.370 nan 0.000 0.460 270 G N 0.509 109.556 108.800 0.412 0.000 2.418 270 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.217 270 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.217 270 G C 1.505 176.650 174.900 0.409 0.000 1.158 270 G CA 0.299 45.748 45.100 0.581 0.000 0.771 270 G HN 0.327 nan 8.290 nan 0.000 0.545 271 W N 1.685 123.141 121.300 0.261 0.000 2.317 271 W HA -0.223 4.437 4.660 -0.000 0.000 0.318 271 W C 2.509 178.992 176.519 -0.061 0.000 1.227 271 W CA 2.085 59.413 57.345 -0.029 0.000 1.269 271 W CB -0.510 28.950 29.460 -0.001 0.000 1.155 271 W HN 0.257 nan 8.180 nan 0.000 0.484 272 T N 1.610 116.154 114.554 -0.017 0.000 2.685 272 T HA -0.279 4.070 4.350 -0.000 0.000 0.268 272 T C 1.675 176.220 174.700 -0.258 0.000 1.034 272 T CA 2.260 64.282 62.100 -0.130 0.000 1.149 272 T CB -0.593 68.248 68.868 -0.045 0.000 0.860 272 T HN 0.186 nan 8.240 nan 0.000 0.449 273 I N -0.044 120.353 120.570 -0.289 0.000 2.202 273 I HA -0.100 4.070 4.170 -0.000 0.000 0.242 273 I C 2.134 178.007 176.117 -0.406 0.000 1.091 273 I CA 1.129 62.181 61.300 -0.412 0.000 1.368 273 I CB -0.405 37.299 38.000 -0.493 0.000 1.058 273 I HN 0.103 nan 8.210 nan 0.000 0.410 274 F N 1.901 121.433 119.950 -0.697 0.000 2.043 274 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 274 F C 2.755 178.100 175.800 -0.759 0.000 1.121 274 F CA 1.869 59.335 58.000 -0.891 0.000 1.199 274 F CB -0.573 37.513 39.000 -1.523 0.000 0.968 274 F HN -0.133 nan 8.300 nan 0.000 0.478 275 R N 0.060 120.256 120.500 -0.507 0.000 2.080 275 R HA -0.255 4.085 4.340 -0.000 0.000 0.236 275 R C 2.272 178.500 176.300 -0.119 0.000 1.137 275 R CA 2.027 57.911 56.100 -0.361 0.000 0.943 275 R CB -0.650 29.357 30.300 -0.488 0.000 0.846 275 R HN 0.319 nan 8.270 nan 0.000 0.431 276 E N 0.537 120.659 120.200 -0.130 0.000 2.219 276 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 276 E C 1.873 178.561 176.600 0.147 0.000 0.998 276 E CA 1.121 57.529 56.400 0.014 0.000 0.818 276 E CB -0.182 29.482 29.700 -0.060 0.000 0.741 276 E HN 0.405 nan 8.360 nan 0.000 0.477 277 L N 0.053 121.277 121.223 0.002 0.000 2.131 277 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 277 L C 2.347 179.306 176.870 0.149 0.000 1.087 277 L CA 1.109 55.995 54.840 0.077 0.000 0.767 277 L CB -0.371 41.571 42.059 -0.195 0.000 0.917 277 L HN 0.185 nan 8.230 nan 0.000 0.441 278 E N 0.129 120.397 120.200 0.113 0.000 2.023 278 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 278 E C 2.219 179.016 176.600 0.330 0.000 1.003 278 E CA 1.892 58.527 56.400 0.392 0.000 0.809 278 E CB -0.418 29.584 29.700 0.502 0.000 0.755 278 E HN 0.451 nan 8.360 nan 0.000 0.449 279 V N 0.200 120.236 119.914 0.203 0.000 2.380 279 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 279 V C 2.128 178.302 176.094 0.134 0.000 1.063 279 V CA 2.048 64.428 62.300 0.133 0.000 1.055 279 V CB -0.854 31.040 31.823 0.117 0.000 0.657 279 V HN 0.213 nan 8.190 nan 0.000 0.455 280 F N 1.344 121.330 119.950 0.060 0.000 2.084 280 F HA -0.046 4.481 4.527 -0.000 0.000 0.296 280 F C 2.198 177.976 175.800 -0.036 0.000 1.111 280 F CA 2.248 60.246 58.000 -0.003 0.000 1.224 280 F CB -0.676 38.380 39.000 0.093 0.000 0.991 280 F HN 0.057 nan 8.300 nan 0.000 0.471 281 V N 1.915 121.738 119.914 -0.151 0.000 2.255 281 V HA -0.333 3.786 4.120 -0.000 0.000 0.247 281 V C 2.662 178.643 176.094 -0.188 0.000 1.051 281 V CA 2.220 64.359 62.300 -0.268 0.000 1.018 281 V CB -0.912 30.847 31.823 -0.107 0.000 0.641 281 V HN 0.286 nan 8.190 nan 0.000 0.445 282 R N 0.347 120.863 120.500 0.027 0.000 2.143 282 R HA -0.256 4.084 4.340 -0.000 0.000 0.239 282 R C 2.657 178.866 176.300 -0.152 0.000 1.126 282 R CA 2.145 58.212 56.100 -0.056 0.000 0.927 282 R CB -1.455 28.811 30.300 -0.056 0.000 0.860 282 R HN 0.591 nan 8.270 nan 0.000 0.433 283 S N 0.668 116.265 115.700 -0.171 0.000 2.380 283 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 283 S C 1.907 176.340 174.600 -0.277 0.000 1.050 283 S CA 1.734 59.814 58.200 -0.200 0.000 1.100 283 S CB -0.056 63.023 63.200 -0.203 0.000 0.984 283 S HN 0.193 nan 8.310 nan 0.000 0.434 284 K N 0.802 120.924 120.400 -0.462 0.000 2.097 284 K HA 0.045 4.365 4.320 -0.000 0.000 0.206 284 K C 2.174 178.489 176.600 -0.476 0.000 1.049 284 K CA 1.117 57.104 56.287 -0.501 0.000 0.933 284 K CB -0.792 31.291 32.500 -0.696 0.000 0.717 284 K HN 0.485 nan 8.250 nan 0.000 0.442 285 L N 0.807 121.767 121.223 -0.438 0.000 2.156 285 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 285 L C 2.565 179.382 176.870 -0.089 0.000 1.095 285 L CA 0.947 55.546 54.840 -0.402 0.000 0.770 285 L CB -0.332 41.469 42.059 -0.430 0.000 0.914 285 L HN 0.157 nan 8.230 nan 0.000 0.439 286 K N 0.749 121.103 120.400 -0.076 0.000 2.020 286 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 286 K C 1.835 178.483 176.600 0.079 0.000 1.050 286 K CA 1.992 58.283 56.287 0.007 0.000 0.929 286 K CB -0.047 32.437 32.500 -0.027 0.000 0.714 286 K HN 0.349 nan 8.250 nan 0.000 0.443 287 E N -0.403 119.849 120.200 0.087 0.000 2.035 287 E HA -0.240 4.109 4.350 -0.000 0.000 0.204 287 E C 1.869 178.663 176.600 0.324 0.000 1.025 287 E CA 1.881 58.401 56.400 0.200 0.000 0.835 287 E CB -0.392 29.486 29.700 0.298 0.000 0.764 287 E HN 0.429 nan 8.360 nan 0.000 0.457 288 Y N 0.634 120.978 120.300 0.074 0.000 2.632 288 Y HA 0.008 4.558 4.550 -0.000 0.000 0.301 288 Y C 0.101 176.082 175.900 0.135 0.000 1.172 288 Y CA 0.378 58.559 58.100 0.135 0.000 1.328 288 Y CB -0.904 37.731 38.460 0.292 0.000 1.016 288 Y HN 0.076 nan 8.280 nan 0.000 0.529 289 Q N -0.599 119.372 119.800 0.284 0.000 2.417 289 Q HA -0.245 4.095 4.340 -0.000 0.000 0.362 289 Q C -1.482 174.608 176.000 0.150 0.000 1.384 289 Q CA 0.364 56.265 55.803 0.164 0.000 1.017 289 Q CB -1.656 27.123 28.738 0.069 0.000 1.157 289 Q HN 0.419 nan 8.270 nan 0.000 0.313 290 Y N 0.304 120.615 120.300 0.018 0.000 2.457 290 Y HA 0.362 4.912 4.550 -0.000 0.000 0.333 290 Y C 0.793 176.689 175.900 -0.006 0.000 1.119 290 Y CA -0.726 57.380 58.100 0.009 0.000 1.143 290 Y CB 1.425 39.882 38.460 -0.006 0.000 1.230 290 Y HN 0.309 nan 8.280 nan 0.000 0.469 291 Q N 1.474 121.350 119.800 0.127 0.000 2.241 291 Q HA 0.250 4.590 4.340 -0.000 0.000 0.254 291 Q C -0.956 175.075 176.000 0.050 0.000 0.917 291 Q CA -0.668 55.167 55.803 0.055 0.000 0.919 291 Q CB 1.606 30.356 28.738 0.020 0.000 1.237 291 Q HN 0.547 nan 8.270 nan 0.000 0.434 292 E N 2.733 122.931 120.200 -0.003 0.000 2.092 292 E HA 0.302 4.652 4.350 -0.000 0.000 0.271 292 E C -0.583 175.981 176.600 -0.061 0.000 0.919 292 E CA -0.496 55.880 56.400 -0.040 0.000 0.760 292 E CB 0.873 30.501 29.700 -0.120 0.000 1.106 292 E HN 0.499 nan 8.360 nan 0.000 0.408 293 V N 1.848 121.722 119.914 -0.067 0.000 4.263 293 V HA 0.736 4.855 4.120 -0.000 0.000 0.280 293 V C -0.680 175.392 176.094 -0.038 0.000 1.327 293 V CA -0.672 61.583 62.300 -0.076 0.000 0.863 293 V CB 1.380 33.117 31.823 -0.144 0.000 1.289 293 V HN 0.549 nan 8.190 nan 0.000 0.450 294 K N -0.359 120.023 120.400 -0.030 0.000 2.545 294 K HA 0.579 4.899 4.320 -0.000 0.000 0.291 294 K C -0.617 175.940 176.600 -0.072 0.000 1.093 294 K CA 0.614 56.891 56.287 -0.017 0.000 1.012 294 K CB 0.815 33.298 32.500 -0.028 0.000 1.354 294 K HN 1.383 nan 8.250 nan 0.000 0.460 295 G N 3.141 111.903 108.800 -0.063 0.000 2.491 295 G HA2 0.598 4.558 3.960 -0.000 0.000 0.327 295 G HA3 0.598 4.558 3.960 -0.000 0.000 0.327 295 G C -2.409 172.246 174.900 -0.408 0.000 1.189 295 G CA -1.783 43.234 45.100 -0.138 0.000 0.956 295 G HN 0.417 nan 8.290 nan 0.000 0.491 296 P HA 0.051 nan 4.420 nan 0.000 0.265 296 P C 0.089 177.155 177.300 -0.390 0.000 1.187 296 P CA 0.008 62.786 63.100 -0.537 0.000 0.766 296 P CB 0.255 31.884 31.700 -0.119 0.000 0.820 297 F N 1.654 121.639 119.950 0.059 0.000 2.699 297 F HA 0.117 4.643 4.527 -0.000 0.000 0.298 297 F C 1.313 177.164 175.800 0.084 0.000 1.154 297 F CA 0.335 58.370 58.000 0.058 0.000 1.457 297 F CB -0.699 38.303 39.000 0.003 0.000 1.106 297 F HN 0.198 nan 8.300 nan 0.000 0.585 298 M N -1.025 118.744 119.600 0.281 0.000 2.635 298 M HA 0.431 4.911 4.480 -0.000 0.000 0.283 298 M C -2.159 174.346 176.300 0.342 0.000 1.014 298 M CA -0.571 54.934 55.300 0.341 0.000 0.850 298 M CB 1.627 34.361 32.600 0.223 0.000 1.798 298 M HN -0.023 nan 8.290 nan 0.000 0.552 299 M N 0.906 120.850 119.600 0.574 0.000 2.788 299 M HA 0.515 4.995 4.480 -0.000 0.000 0.291 299 M C -1.022 175.616 176.300 0.564 0.000 1.213 299 M CA -0.754 54.740 55.300 0.324 0.000 0.768 299 M CB 1.579 34.070 32.600 -0.183 0.000 1.766 299 M HN 0.836 nan 8.290 nan 0.000 0.460 300 D N 0.611 121.173 120.400 0.270 0.000 2.351 300 D HA 0.111 4.751 4.640 -0.000 0.000 0.251 300 D C 1.033 177.421 176.300 0.146 0.000 1.137 300 D CA 0.242 54.323 54.000 0.134 0.000 0.879 300 D CB 0.959 41.750 40.800 -0.015 0.000 1.181 300 D HN 0.536 nan 8.370 nan 0.000 0.448 301 R N 2.955 123.531 120.500 0.126 0.000 2.140 301 R HA -0.204 4.136 4.340 -0.000 0.000 0.250 301 R C 1.412 177.710 176.300 -0.004 0.000 1.150 301 R CA 1.782 57.940 56.100 0.097 0.000 0.966 301 R CB -0.417 29.733 30.300 -0.250 0.000 0.869 301 R HN 0.450 nan 8.270 nan 0.000 0.445 302 V N 1.635 121.492 119.914 -0.095 0.000 2.380 302 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 302 V C 2.464 178.524 176.094 -0.056 0.000 1.063 302 V CA 2.097 64.338 62.300 -0.099 0.000 1.055 302 V CB -0.568 31.195 31.823 -0.099 0.000 0.657 302 V HN 0.428 nan 8.190 nan 0.000 0.455 303 L N -1.146 120.018 121.223 -0.099 0.000 1.970 303 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 303 L C 2.527 179.309 176.870 -0.147 0.000 1.071 303 L CA 2.164 56.875 54.840 -0.216 0.000 0.751 303 L CB -0.359 41.407 42.059 -0.487 0.000 0.889 303 L HN 0.419 nan 8.230 nan 0.000 0.432 304 W N 0.670 121.999 121.300 0.047 0.000 2.364 304 W HA -0.177 4.483 4.660 -0.000 0.000 0.281 304 W C 2.418 179.068 176.519 0.218 0.000 1.219 304 W CA 1.168 58.595 57.345 0.138 0.000 1.220 304 W CB -0.572 29.003 29.460 0.191 0.000 1.127 304 W HN 0.425 nan 8.180 nan 0.000 0.556 305 E N 0.412 120.800 120.200 0.313 0.000 2.058 305 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 305 E C 2.042 178.768 176.600 0.211 0.000 0.997 305 E CA 1.215 57.770 56.400 0.258 0.000 0.801 305 E CB -0.318 29.409 29.700 0.044 0.000 0.746 305 E HN 0.279 nan 8.360 nan 0.000 0.450 306 K N 0.310 120.790 120.400 0.133 0.000 2.002 306 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 306 K C 2.630 179.326 176.600 0.161 0.000 1.048 306 K CA 1.901 58.254 56.287 0.110 0.000 0.930 306 K CB -0.494 32.035 32.500 0.048 0.000 0.714 306 K HN 0.250 nan 8.250 nan 0.000 0.438 307 T N -2.460 112.211 114.554 0.195 0.000 2.699 307 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 307 T C 1.653 176.572 174.700 0.365 0.000 1.036 307 T CA 1.861 64.139 62.100 0.297 0.000 1.147 307 T CB -0.236 68.882 68.868 0.415 0.000 0.862 307 T HN 0.458 nan 8.240 nan 0.000 0.446 308 G N -0.361 108.631 108.800 0.320 0.000 2.624 308 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.190 308 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.190 308 G C 0.664 175.470 174.900 -0.156 0.000 1.008 308 G CA 0.525 45.659 45.100 0.057 0.000 0.731 308 G HN 0.569 nan 8.290 nan 0.000 0.478 309 H N -0.679 118.435 119.070 0.074 0.000 2.357 309 H HA -0.125 4.430 4.556 -0.000 0.000 0.296 309 H C 2.080 177.472 175.328 0.107 0.000 1.108 309 H CA 2.376 58.492 56.048 0.113 0.000 1.273 309 H CB -0.123 29.852 29.762 0.355 0.000 1.367 309 H HN 0.559 nan 8.280 nan 0.000 0.498 310 W N 1.717 123.138 121.300 0.202 0.000 2.374 310 W HA -0.151 4.509 4.660 -0.000 0.000 0.288 310 W C 0.384 176.929 176.519 0.044 0.000 1.218 310 W CA 1.536 58.956 57.345 0.125 0.000 1.245 310 W CB 0.086 29.635 29.460 0.149 0.000 1.126 310 W HN 0.299 nan 8.180 nan 0.000 0.545 311 D N -0.242 120.157 120.400 -0.002 0.000 2.339 311 D HA -0.043 4.597 4.640 -0.000 0.000 0.217 311 D C -0.397 175.797 176.300 -0.177 0.000 1.050 311 D CA 0.514 54.460 54.000 -0.090 0.000 0.856 311 D CB -0.003 40.810 40.800 0.021 0.000 0.922 311 D HN 0.346 nan 8.370 nan 0.000 0.518 312 N N -0.658 117.895 118.700 -0.244 0.000 2.658 312 N HA 0.068 4.808 4.740 -0.000 0.000 0.238 312 N C -0.585 174.855 175.510 -0.116 0.000 1.495 312 N CA -0.476 52.438 53.050 -0.226 0.000 0.883 312 N CB -0.334 37.997 38.487 -0.259 0.000 1.463 312 N HN -0.086 nan 8.380 nan 0.000 0.531 313 Y N 0.307 120.479 120.300 -0.213 0.000 3.168 313 Y HA -0.028 4.522 4.550 -0.000 0.000 0.356 313 Y C 1.276 177.078 175.900 -0.163 0.000 0.941 313 Y CA 0.381 58.427 58.100 -0.091 0.000 0.936 313 Y CB -0.169 38.314 38.460 0.038 0.000 1.343 313 Y HN 0.193 nan 8.280 nan 0.000 0.489 314 K N 0.923 121.229 120.400 -0.157 0.000 2.286 314 K HA -0.180 4.139 4.320 -0.000 0.000 0.203 314 K C 0.928 177.341 176.600 -0.313 0.000 1.045 314 K CA 2.233 58.244 56.287 -0.460 0.000 0.935 314 K CB -0.304 31.443 32.500 -1.254 0.000 0.737 314 K HN 0.461 nan 8.250 nan 0.000 0.460 315 D N 1.162 121.432 120.400 -0.216 0.000 2.183 315 D HA -0.125 4.515 4.640 -0.000 0.000 0.203 315 D C 1.637 177.854 176.300 -0.139 0.000 0.969 315 D CA 1.254 55.147 54.000 -0.178 0.000 0.842 315 D CB -0.061 40.642 40.800 -0.162 0.000 0.957 315 D HN 0.418 nan 8.370 nan 0.000 0.484 316 A N -0.248 122.541 122.820 -0.052 0.000 2.275 316 A HA 0.253 4.573 4.320 -0.000 0.000 0.212 316 A C 1.065 178.686 177.584 0.062 0.000 1.201 316 A CA -0.327 51.721 52.037 0.018 0.000 0.843 316 A CB -0.266 18.781 19.000 0.078 0.000 0.873 316 A HN 0.112 nan 8.150 nan 0.000 0.492 317 M N -0.053 119.553 119.600 0.009 0.000 2.233 317 M HA 0.498 4.978 4.480 -0.000 0.000 0.355 317 M C -1.126 175.109 176.300 -0.107 0.000 1.191 317 M CA -0.288 55.001 55.300 -0.018 0.000 1.101 317 M CB 0.821 33.403 32.600 -0.030 0.000 1.592 317 M HN 0.273 nan 8.290 nan 0.000 0.461 318 F N 1.289 121.256 119.950 0.029 0.000 2.377 318 F HA 0.592 5.119 4.527 -0.000 0.000 0.328 318 F C 0.525 176.348 175.800 0.039 0.000 1.094 318 F CA -0.142 57.883 58.000 0.041 0.000 1.093 318 F CB 1.768 40.789 39.000 0.036 0.000 1.214 318 F HN 0.489 nan 8.300 nan 0.000 0.518 319 T N -1.223 113.507 114.554 0.293 0.000 2.956 319 T HA 0.772 5.122 4.350 -0.000 0.000 0.312 319 T C -0.670 174.147 174.700 0.195 0.000 1.151 319 T CA -0.777 61.454 62.100 0.219 0.000 1.024 319 T CB 1.701 70.698 68.868 0.214 0.000 1.140 319 T HN 0.515 nan 8.240 nan 0.000 0.473 320 T N 0.931 115.605 114.554 0.200 0.000 2.669 320 T HA 0.961 5.310 4.350 -0.000 0.000 0.283 320 T C -0.821 174.028 174.700 0.249 0.000 1.019 320 T CA -0.907 61.305 62.100 0.187 0.000 1.039 320 T CB 1.475 70.437 68.868 0.158 0.000 1.374 320 T HN 1.425 nan 8.240 nan 0.000 0.523 321 S N -0.240 115.609 115.700 0.248 0.000 2.614 321 S HA 0.650 5.120 4.470 -0.000 0.000 0.280 321 S C -0.849 173.891 174.600 0.233 0.000 1.111 321 S CA -1.002 57.358 58.200 0.266 0.000 0.847 321 S CB 0.987 64.234 63.200 0.078 0.000 1.079 321 S HN 1.128 nan 8.310 nan 0.000 0.452 322 S N 0.326 116.203 115.700 0.295 0.000 2.766 322 S HA 0.635 5.105 4.470 -0.000 0.000 0.307 322 S C 0.821 175.485 174.600 0.106 0.000 1.121 322 S CA -0.789 57.523 58.200 0.187 0.000 0.980 322 S CB 0.694 64.026 63.200 0.220 0.000 1.159 322 S HN 0.714 nan 8.310 nan 0.000 0.546 323 E N 1.678 121.922 120.200 0.073 0.000 2.086 323 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 323 E C 1.157 177.776 176.600 0.032 0.000 1.012 323 E CA 1.738 58.163 56.400 0.042 0.000 0.812 323 E CB -1.436 28.284 29.700 0.034 0.000 0.743 323 E HN 0.640 nan 8.360 nan 0.000 0.453 324 N N 1.249 119.983 118.700 0.057 0.000 1.997 324 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 324 N C 1.315 176.804 175.510 -0.035 0.000 1.096 324 N CA 1.689 54.764 53.050 0.042 0.000 0.929 324 N CB -0.202 38.360 38.487 0.125 0.000 1.037 324 N HN 0.150 nan 8.380 nan 0.000 0.519 325 R N -0.583 119.836 120.500 -0.135 0.000 3.149 325 R HA 0.516 4.855 4.340 -0.000 0.000 0.213 325 R C -0.507 175.518 176.300 -0.458 0.000 1.639 325 R CA -0.693 55.218 56.100 -0.316 0.000 0.930 325 R CB 0.214 30.259 30.300 -0.425 0.000 2.313 325 R HN 0.370 nan 8.270 nan 0.000 0.533 326 E N 0.339 120.181 120.200 -0.597 0.000 2.263 326 E HA 0.308 4.658 4.350 -0.000 0.000 0.268 326 E C -1.649 174.652 176.600 -0.498 0.000 0.884 326 E CA -0.548 55.595 56.400 -0.428 0.000 0.766 326 E CB 1.163 30.746 29.700 -0.194 0.000 1.196 326 E HN 0.376 nan 8.360 nan 0.000 0.416 327 Y N 0.851 121.209 120.300 0.097 0.000 2.587 327 Y HA 0.556 5.106 4.550 -0.000 0.000 0.337 327 Y C -0.100 175.896 175.900 0.160 0.000 1.065 327 Y CA -1.072 57.136 58.100 0.181 0.000 1.126 327 Y CB 1.265 39.840 38.460 0.191 0.000 1.279 327 Y HN 0.411 nan 8.280 nan 0.000 0.489 328 C N 2.343 121.846 119.300 0.338 0.000 2.382 328 C HA 0.576 5.036 4.460 -0.000 0.000 0.327 328 C C -0.061 174.868 174.990 -0.102 0.000 1.250 328 C CA -0.803 58.182 59.018 -0.055 0.000 1.707 328 C CB 0.117 27.482 27.740 -0.625 0.000 2.272 328 C HN 0.489 nan 8.230 nan 0.000 0.506 329 I N 3.346 123.906 120.570 -0.017 0.000 2.496 329 I HA 0.128 4.298 4.170 -0.000 0.000 0.285 329 I C 0.882 176.967 176.117 -0.052 0.000 1.080 329 I CA 0.139 61.461 61.300 0.036 0.000 1.404 329 I CB 0.406 38.428 38.000 0.036 0.000 1.403 329 I HN 0.615 nan 8.210 nan 0.000 0.539 330 K N 7.363 127.809 120.400 0.076 0.000 2.472 330 K HA 0.076 4.396 4.320 -0.000 0.000 0.280 330 K C -2.350 174.273 176.600 0.038 0.000 1.028 330 K CA -0.616 55.724 56.287 0.088 0.000 1.045 330 K CB 0.369 33.012 32.500 0.238 0.000 0.902 330 K HN 0.290 nan 8.250 nan 0.000 0.478 331 P HA 0.039 nan 4.420 nan 0.000 0.218 331 P C -0.225 177.104 177.300 0.049 0.000 1.151 331 P CA 0.845 63.943 63.100 -0.003 0.000 0.850 331 P CB 0.374 31.972 31.700 -0.169 0.000 0.801 332 M N -1.807 117.829 119.600 0.061 0.000 2.719 332 M HA 0.355 4.834 4.480 -0.000 0.000 0.291 332 M C 0.151 176.499 176.300 0.080 0.000 1.264 332 M CA -0.609 54.763 55.300 0.119 0.000 0.811 332 M CB 1.770 34.480 32.600 0.183 0.000 1.756 332 M HN -0.319 nan 8.290 nan 0.000 0.464 333 N N -0.574 118.150 118.700 0.041 0.000 2.187 333 N HA 0.144 4.884 4.740 -0.000 0.000 0.212 333 N C 0.811 176.107 175.510 -0.358 0.000 1.152 333 N CA 0.093 53.083 53.050 -0.100 0.000 0.872 333 N CB 0.291 38.698 38.487 -0.133 0.000 1.025 333 N HN 0.648 nan 8.380 nan 0.000 0.514 334 C N 2.356 121.459 119.300 -0.328 0.000 2.386 334 C HA -0.097 4.363 4.460 -0.000 0.000 0.279 334 C C 0.411 175.168 174.990 -0.390 0.000 1.208 334 C CA 0.946 59.510 59.018 -0.756 0.000 1.747 334 C CB -1.716 25.863 27.740 -0.269 0.000 2.046 334 C HN 0.333 nan 8.230 nan 0.000 0.453 335 P HA -0.174 nan 4.420 nan 0.000 0.214 335 P C 1.677 178.895 177.300 -0.137 0.000 1.169 335 P CA 2.974 65.957 63.100 -0.195 0.000 0.908 335 P CB -0.540 30.950 31.700 -0.351 0.000 0.791 336 G N -0.143 108.596 108.800 -0.103 0.000 2.553 336 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 336 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 336 G C 1.499 176.468 174.900 0.115 0.000 1.195 336 G CA 1.349 46.445 45.100 -0.007 0.000 0.779 336 G HN 0.409 nan 8.290 nan 0.000 0.577 337 H N -0.480 118.579 119.070 -0.018 0.000 2.394 337 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 337 H C 2.764 178.174 175.328 0.136 0.000 1.113 337 H CA 0.853 56.950 56.048 0.082 0.000 1.277 337 H CB 0.009 29.841 29.762 0.117 0.000 1.370 337 H HN 0.241 nan 8.280 nan 0.000 0.506 338 V N 1.229 121.277 119.914 0.223 0.000 2.407 338 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 338 V C 2.345 178.490 176.094 0.085 0.000 1.055 338 V CA 1.505 63.897 62.300 0.153 0.000 1.049 338 V CB -0.303 31.581 31.823 0.101 0.000 0.662 338 V HN 0.451 nan 8.190 nan 0.000 0.455 339 Q N -0.354 119.467 119.800 0.035 0.000 2.061 339 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 339 Q C 2.256 178.248 176.000 -0.012 0.000 0.984 339 Q CA 1.801 57.598 55.803 -0.009 0.000 0.846 339 Q CB -0.476 28.239 28.738 -0.039 0.000 0.902 339 Q HN 0.551 nan 8.270 nan 0.000 0.421 340 I N 0.128 120.704 120.570 0.010 0.000 2.361 340 I HA -0.245 3.924 4.170 -0.000 0.000 0.251 340 I C 2.176 178.273 176.117 -0.034 0.000 1.133 340 I CA 0.911 62.202 61.300 -0.015 0.000 1.413 340 I CB -0.308 37.687 38.000 -0.008 0.000 1.073 340 I HN 0.058 nan 8.210 nan 0.000 0.424 341 F N 2.001 121.831 119.950 -0.200 0.000 2.186 341 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 341 F C 1.969 177.612 175.800 -0.262 0.000 1.090 341 F CA 1.634 59.423 58.000 -0.351 0.000 1.307 341 F CB -0.588 37.934 39.000 -0.796 0.000 1.019 341 F HN 0.065 nan 8.300 nan 0.000 0.489 342 N N -0.329 118.244 118.700 -0.211 0.000 2.520 342 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 342 N C -0.091 175.275 175.510 -0.239 0.000 1.068 342 N CA -0.048 52.861 53.050 -0.234 0.000 0.911 342 N CB -0.088 38.353 38.487 -0.077 0.000 0.961 342 N HN 0.196 nan 8.380 nan 0.000 0.446 343 Q N 1.122 120.793 119.800 -0.215 0.000 2.262 343 Q HA 0.217 4.556 4.340 -0.000 0.000 0.272 343 Q C 0.805 176.677 176.000 -0.213 0.000 1.076 343 Q CA 0.446 56.146 55.803 -0.171 0.000 0.905 343 Q CB 0.328 28.988 28.738 -0.131 0.000 1.182 343 Q HN 0.392 nan 8.270 nan 0.000 0.390 344 G N 1.351 110.045 108.800 -0.176 0.000 2.756 344 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.678 344 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.678 344 G C -1.379 173.397 174.900 -0.207 0.000 1.349 344 G CA -0.767 44.230 45.100 -0.172 0.000 0.847 344 G HN 0.517 nan 8.290 nan 0.000 0.548 345 L N 0.657 121.780 121.223 -0.167 0.000 2.257 345 L HA 0.658 4.998 4.340 -0.000 0.000 0.290 345 L C 0.176 176.941 176.870 -0.175 0.000 1.044 345 L CA -0.706 54.041 54.840 -0.155 0.000 0.810 345 L CB 0.919 42.917 42.059 -0.103 0.000 1.193 345 L HN 0.506 nan 8.230 nan 0.000 0.425 346 K N 3.260 123.538 120.400 -0.203 0.000 2.159 346 K HA 0.466 4.785 4.320 -0.000 0.000 0.266 346 K C -0.099 176.490 176.600 -0.017 0.000 0.975 346 K CA -0.308 55.878 56.287 -0.168 0.000 0.865 346 K CB 1.646 33.960 32.500 -0.309 0.000 1.087 346 K HN 0.722 nan 8.250 nan 0.000 0.446 347 S N 1.296 116.964 115.700 -0.053 0.000 2.745 347 S HA 0.202 4.671 4.470 -0.000 0.000 0.292 347 S C 1.367 175.973 174.600 0.011 0.000 1.133 347 S CA -0.519 57.643 58.200 -0.065 0.000 0.998 347 S CB 0.288 63.303 63.200 -0.308 0.000 1.087 347 S HN 0.613 nan 8.310 nan 0.000 0.551 348 Y N 0.117 120.593 120.300 0.295 0.000 2.256 348 Y HA 0.078 4.628 4.550 -0.000 0.000 0.288 348 Y C 2.284 178.193 175.900 0.016 0.000 1.155 348 Y CA 1.373 59.579 58.100 0.176 0.000 1.203 348 Y CB -0.710 37.913 38.460 0.270 0.000 0.980 348 Y HN 0.652 nan 8.280 nan 0.000 0.530 349 R N 0.664 120.871 120.500 -0.488 0.000 2.285 349 R HA -0.112 4.228 4.340 -0.000 0.000 0.213 349 R C 0.649 176.906 176.300 -0.072 0.000 1.068 349 R CA 1.084 57.081 56.100 -0.171 0.000 1.004 349 R CB -0.249 29.838 30.300 -0.356 0.000 0.873 349 R HN 0.465 nan 8.270 nan 0.000 0.467 350 D N -0.070 120.284 120.400 -0.078 0.000 2.349 350 D HA 0.024 4.664 4.640 -0.000 0.000 0.215 350 D C 0.192 176.498 176.300 0.010 0.000 1.016 350 D CA 0.504 54.486 54.000 -0.030 0.000 0.870 350 D CB 0.365 41.148 40.800 -0.029 0.000 0.917 350 D HN 0.222 nan 8.370 nan 0.000 0.524 351 L N 2.072 123.291 121.223 -0.006 0.000 2.334 351 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 351 L C -2.131 174.730 176.870 -0.016 0.000 1.036 351 L CA -1.946 52.877 54.840 -0.028 0.000 0.807 351 L CB 1.537 43.512 42.059 -0.140 0.000 1.231 351 L HN -0.251 nan 8.230 nan 0.000 0.438 352 P HA 0.060 nan 4.420 nan 0.000 0.276 352 P C -1.108 176.167 177.300 -0.041 0.000 1.230 352 P CA -0.331 62.734 63.100 -0.059 0.000 0.776 352 P CB 1.510 33.160 31.700 -0.085 0.000 0.888 353 L N 5.022 126.252 121.223 0.012 0.000 2.259 353 L HA 0.287 4.627 4.340 -0.000 0.000 0.288 353 L C 0.337 177.209 176.870 0.004 0.000 1.051 353 L CA -0.584 54.305 54.840 0.081 0.000 0.824 353 L CB 0.176 42.403 42.059 0.280 0.000 1.206 353 L HN 0.416 nan 8.230 nan 0.000 0.429 354 R N 5.439 125.854 120.500 -0.142 0.000 2.391 354 R HA 0.325 4.665 4.340 -0.000 0.000 0.310 354 R C -0.158 176.049 176.300 -0.155 0.000 1.174 354 R CA -0.010 55.874 56.100 -0.360 0.000 1.118 354 R CB 0.831 30.588 30.300 -0.904 0.000 1.134 354 R HN 0.551 nan 8.270 nan 0.000 0.524 355 M N 3.024 122.633 119.600 0.016 0.000 2.047 355 M HA 0.428 4.907 4.480 -0.000 0.000 0.342 355 M C -0.965 175.441 176.300 0.177 0.000 1.058 355 M CA -0.342 55.009 55.300 0.086 0.000 0.991 355 M CB 1.016 33.680 32.600 0.106 0.000 1.474 355 M HN 0.616 nan 8.290 nan 0.000 0.419 356 A N 4.347 127.312 122.820 0.240 0.000 2.288 356 A HA 0.851 5.170 4.320 -0.000 0.000 0.328 356 A C -0.881 176.844 177.584 0.235 0.000 1.123 356 A CA -0.450 51.770 52.037 0.304 0.000 0.861 356 A CB 1.419 20.591 19.000 0.287 0.000 1.272 356 A HN 0.828 nan 8.150 nan 0.000 0.490 357 E N -0.032 120.382 120.200 0.356 0.000 2.400 357 E HA 0.324 4.674 4.350 -0.000 0.000 0.285 357 E C -1.957 174.956 176.600 0.522 0.000 1.005 357 E CA -0.535 56.075 56.400 0.351 0.000 0.816 357 E CB 0.886 30.837 29.700 0.418 0.000 1.220 357 E HN 0.389 nan 8.360 nan 0.000 0.426 358 F N 1.921 121.924 119.950 0.089 0.000 2.573 358 F HA 0.327 4.854 4.527 -0.000 0.000 0.349 358 F C 0.945 176.810 175.800 0.109 0.000 1.213 358 F CA -0.419 57.632 58.000 0.086 0.000 1.300 358 F CB 0.650 39.703 39.000 0.089 0.000 1.661 358 F HN 0.463 nan 8.300 nan 0.000 0.616 359 G N 0.761 109.723 108.800 0.270 0.000 2.360 359 G HA2 0.170 4.130 3.960 -0.000 0.000 0.279 359 G HA3 0.170 4.130 3.960 -0.000 0.000 0.279 359 G C 0.176 175.139 174.900 0.105 0.000 1.189 359 G CA -0.338 44.868 45.100 0.176 0.000 0.941 359 G HN 0.411 nan 8.290 nan 0.000 0.445 360 S N 1.718 117.477 115.700 0.098 0.000 2.430 360 S HA 0.296 4.766 4.470 -0.000 0.000 0.282 360 S C 0.582 175.121 174.600 -0.102 0.000 1.186 360 S CA -0.659 57.556 58.200 0.026 0.000 1.060 360 S CB -0.615 62.665 63.200 0.134 0.000 0.966 360 S HN 0.613 nan 8.310 nan 0.000 0.501 361 C N 5.112 124.142 119.300 -0.449 0.000 2.401 361 C HA 0.658 5.118 4.460 -0.000 0.000 0.356 361 C C -0.187 174.240 174.990 -0.938 0.000 1.192 361 C CA -0.875 57.799 59.018 -0.573 0.000 2.028 361 C CB 0.817 28.122 27.740 -0.724 0.000 2.344 361 C HN 0.809 nan 8.230 nan 0.000 0.525 362 H N 0.813 119.750 119.070 -0.222 0.000 2.877 362 H HA 0.496 5.052 4.556 -0.000 0.000 0.347 362 H C -0.907 174.581 175.328 0.265 0.000 1.042 362 H CA -0.382 55.666 56.048 -0.001 0.000 1.276 362 H CB 1.634 31.390 29.762 -0.011 0.000 1.681 362 H HN 0.584 nan 8.280 nan 0.000 0.521 363 R N 1.640 122.440 120.500 0.499 0.000 2.621 363 R HA 0.134 4.474 4.340 -0.000 0.000 0.284 363 R C -0.335 176.251 176.300 0.476 0.000 0.998 363 R CA -0.879 55.516 56.100 0.491 0.000 0.895 363 R CB 1.890 32.482 30.300 0.487 0.000 1.195 363 R HN 0.390 nan 8.270 nan 0.000 0.450 364 N N 2.342 121.088 118.700 0.077 0.000 2.895 364 N HA -0.022 4.718 4.740 -0.000 0.000 0.277 364 N C -0.725 174.807 175.510 0.037 0.000 1.185 364 N CA 0.133 53.100 53.050 -0.139 0.000 1.106 364 N CB 0.412 38.507 38.487 -0.652 0.000 1.422 364 N HN 0.342 nan 8.380 nan 0.000 0.521 365 E N 1.878 122.176 120.200 0.163 0.000 2.344 365 E HA 0.142 4.492 4.350 -0.000 0.000 0.270 365 E C -2.200 174.459 176.600 0.098 0.000 1.021 365 E CA -1.856 54.623 56.400 0.132 0.000 0.887 365 E CB 0.262 30.067 29.700 0.175 0.000 0.997 365 E HN 0.416 nan 8.360 nan 0.000 0.429 366 P HA -0.036 nan 4.420 nan 0.000 0.261 366 P C 0.588 177.931 177.300 0.073 0.000 1.183 366 P CA 0.409 63.538 63.100 0.048 0.000 0.761 366 P CB 0.523 32.239 31.700 0.027 0.000 0.785 367 S N 3.426 119.170 115.700 0.073 0.000 2.406 367 S HA -0.280 4.190 4.470 -0.000 0.000 0.242 367 S C 2.169 176.820 174.600 0.084 0.000 1.079 367 S CA 2.119 60.370 58.200 0.084 0.000 1.133 367 S CB -1.305 61.937 63.200 0.070 0.000 1.005 367 S HN 0.753 nan 8.310 nan 0.000 0.443 368 G N 1.232 110.072 108.800 0.067 0.000 2.418 368 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 368 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 368 G C 1.544 176.493 174.900 0.082 0.000 1.158 368 G CA 1.341 46.480 45.100 0.065 0.000 0.771 368 G HN 0.722 nan 8.290 nan 0.000 0.545 369 S N 0.083 115.833 115.700 0.084 0.000 2.595 369 S HA 0.210 4.680 4.470 -0.000 0.000 0.235 369 S C 1.073 175.774 174.600 0.168 0.000 0.974 369 S CA -0.203 58.061 58.200 0.106 0.000 0.942 369 S CB -0.386 62.868 63.200 0.090 0.000 0.766 369 S HN 0.243 nan 8.310 nan 0.000 0.536 370 L N 1.655 122.979 121.223 0.168 0.000 2.473 370 L HA 0.395 4.735 4.340 -0.000 0.000 0.268 370 L C 0.219 177.263 176.870 0.290 0.000 1.215 370 L CA -0.008 54.953 54.840 0.200 0.000 0.823 370 L CB 0.120 42.276 42.059 0.162 0.000 1.099 370 L HN 0.438 nan 8.230 nan 0.000 0.483 371 H N 0.614 119.772 119.070 0.147 0.000 3.174 371 H HA 0.338 4.894 4.556 -0.000 0.000 0.307 371 H C 0.139 175.555 175.328 0.146 0.000 1.116 371 H CA 0.159 56.309 56.048 0.170 0.000 1.489 371 H CB 0.697 30.627 29.762 0.279 0.000 2.104 371 H HN 0.724 nan 8.280 nan 0.000 0.414 372 G N 2.807 111.475 108.800 -0.219 0.000 2.627 372 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.400 372 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.400 372 G C 0.937 175.834 174.900 -0.004 0.000 1.334 372 G CA 0.923 46.000 45.100 -0.038 0.000 0.960 372 G HN 0.677 nan 8.290 nan 0.000 0.533 373 L N 0.784 121.998 121.223 -0.014 0.000 2.558 373 L HA 0.145 4.484 4.340 -0.000 0.000 0.225 373 L C 3.021 179.718 176.870 -0.289 0.000 1.128 373 L CA 0.282 54.996 54.840 -0.211 0.000 0.868 373 L CB -0.339 41.548 42.059 -0.286 0.000 1.006 373 L HN 0.409 nan 8.230 nan 0.000 0.454 374 M N -0.219 119.142 119.600 -0.398 0.000 2.156 374 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 374 M C 1.120 177.117 176.300 -0.505 0.000 1.067 374 M CA 1.302 56.171 55.300 -0.719 0.000 1.131 374 M CB -0.652 31.224 32.600 -1.208 0.000 1.368 374 M HN 0.092 nan 8.290 nan 0.000 0.416 375 R N 1.358 121.761 120.500 -0.162 0.000 2.467 375 R HA 0.498 4.838 4.340 -0.000 0.000 0.299 375 R C -1.376 174.966 176.300 0.069 0.000 1.120 375 R CA -0.257 55.848 56.100 0.009 0.000 0.940 375 R CB 1.236 31.674 30.300 0.230 0.000 1.161 375 R HN 0.082 nan 8.270 nan 0.000 0.506 376 V N 0.675 120.629 119.914 0.066 0.000 3.113 376 V HA 0.559 4.679 4.120 -0.000 0.000 0.316 376 V C 0.867 177.119 176.094 0.264 0.000 1.125 376 V CA -1.049 61.343 62.300 0.152 0.000 1.026 376 V CB 2.197 34.105 31.823 0.142 0.000 1.080 376 V HN 0.632 nan 8.190 nan 0.000 0.444 377 R N 1.177 121.836 120.500 0.266 0.000 2.161 377 R HA 0.229 4.569 4.340 -0.000 0.000 0.213 377 R C 0.873 177.353 176.300 0.300 0.000 1.055 377 R CA 1.078 57.380 56.100 0.337 0.000 0.996 377 R CB 0.255 30.752 30.300 0.328 0.000 0.901 377 R HN 0.946 nan 8.270 nan 0.000 0.456 378 G N 1.592 110.507 108.800 0.192 0.000 2.782 378 G HA2 0.469 4.428 3.960 -0.000 0.000 0.289 378 G HA3 0.469 4.428 3.960 -0.000 0.000 0.289 378 G C -0.629 174.280 174.900 0.014 0.000 1.463 378 G CA -0.488 44.532 45.100 -0.132 0.000 1.019 378 G HN 0.069 nan 8.290 nan 0.000 0.536 379 F N -0.134 119.745 119.950 -0.120 0.000 2.782 379 F HA 0.902 5.429 4.527 -0.000 0.000 0.366 379 F C -0.171 175.658 175.800 0.048 0.000 1.171 379 F CA -1.692 56.325 58.000 0.028 0.000 1.064 379 F CB 1.352 40.373 39.000 0.035 0.000 1.449 379 F HN 0.125 nan 8.300 nan 0.000 0.520 380 T N 1.077 115.832 114.554 0.335 0.000 3.009 380 T HA 0.275 4.625 4.350 -0.000 0.000 0.346 380 T C -0.759 174.056 174.700 0.191 0.000 1.092 380 T CA -0.566 61.662 62.100 0.213 0.000 1.080 380 T CB 0.651 69.727 68.868 0.346 0.000 1.037 380 T HN 0.533 nan 8.240 nan 0.000 0.487 381 Q N 2.135 122.063 119.800 0.213 0.000 2.421 381 Q HA 0.111 4.451 4.340 -0.000 0.000 0.255 381 Q C 0.602 176.590 176.000 -0.021 0.000 1.013 381 Q CA -0.108 55.783 55.803 0.146 0.000 0.895 381 Q CB 0.748 29.605 28.738 0.199 0.000 1.271 381 Q HN 0.677 nan 8.270 nan 0.000 0.460 382 D N 1.058 121.373 120.400 -0.141 0.000 2.525 382 D HA -0.032 4.608 4.640 -0.000 0.000 0.229 382 D C -0.278 175.936 176.300 -0.143 0.000 1.202 382 D CA -0.163 53.642 54.000 -0.324 0.000 0.828 382 D CB 0.122 40.612 40.800 -0.516 0.000 1.008 382 D HN 0.521 nan 8.370 nan 0.000 0.493 383 D N 0.926 121.305 120.400 -0.034 0.000 2.356 383 D HA 0.377 5.016 4.640 -0.000 0.000 0.258 383 D C -0.131 176.188 176.300 0.032 0.000 1.279 383 D CA -0.505 53.467 54.000 -0.046 0.000 1.016 383 D CB 1.258 42.010 40.800 -0.081 0.000 1.107 383 D HN 0.197 nan 8.370 nan 0.000 0.544 384 A N -1.244 121.530 122.820 -0.078 0.000 2.566 384 A HA 0.550 4.870 4.320 -0.000 0.000 0.290 384 A C -1.781 175.601 177.584 -0.337 0.000 1.071 384 A CA -0.849 51.239 52.037 0.084 0.000 0.658 384 A CB 1.122 20.284 19.000 0.270 0.000 1.285 384 A HN 0.719 nan 8.150 nan 0.000 0.427 385 H N -0.572 118.514 119.070 0.027 0.000 2.667 385 H HA 0.637 5.193 4.556 -0.000 0.000 0.353 385 H C -0.938 174.084 175.328 -0.510 0.000 1.072 385 H CA -0.260 55.586 56.048 -0.337 0.000 1.214 385 H CB 1.606 31.083 29.762 -0.476 0.000 1.600 385 H HN 0.552 nan 8.280 nan 0.000 0.527 386 I N 3.682 123.959 120.570 -0.489 0.000 2.336 386 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 386 I C -0.742 174.985 176.117 -0.651 0.000 0.991 386 I CA -0.532 60.493 61.300 -0.458 0.000 1.227 386 I CB 0.768 38.605 38.000 -0.273 0.000 1.366 386 I HN 0.389 nan 8.210 nan 0.000 0.466 387 F N 6.032 125.841 119.950 -0.235 0.000 2.415 387 F HA 0.526 5.052 4.527 -0.000 0.000 0.348 387 F C 0.389 176.045 175.800 -0.239 0.000 1.119 387 F CA -0.550 57.252 58.000 -0.329 0.000 1.069 387 F CB 1.330 39.950 39.000 -0.634 0.000 1.124 387 F HN 0.522 nan 8.300 nan 0.000 0.472 388 C N 0.063 119.321 119.300 -0.071 0.000 3.312 388 C HA 0.769 5.229 4.460 -0.000 0.000 0.332 388 C C 0.050 174.995 174.990 -0.075 0.000 1.340 388 C CA -0.841 58.113 59.018 -0.106 0.000 1.265 388 C CB 0.978 28.664 27.740 -0.090 0.000 1.563 388 C HN 1.020 nan 8.230 nan 0.000 0.471 389 T N -0.976 113.524 114.554 -0.090 0.000 2.726 389 T HA 0.354 4.704 4.350 -0.000 0.000 0.294 389 T C 0.879 175.621 174.700 0.071 0.000 1.013 389 T CA 0.666 62.792 62.100 0.045 0.000 0.996 389 T CB 0.593 69.493 68.868 0.053 0.000 1.016 389 T HN 0.966 nan 8.240 nan 0.000 0.529 390 E N -0.132 120.139 120.200 0.119 0.000 2.478 390 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 390 E C 1.184 177.827 176.600 0.070 0.000 1.045 390 E CA 0.301 56.769 56.400 0.114 0.000 0.868 390 E CB -0.064 29.738 29.700 0.170 0.000 0.885 390 E HN 0.712 nan 8.360 nan 0.000 0.505 391 E N 1.528 121.759 120.200 0.051 0.000 2.285 391 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 391 E C 1.822 178.431 176.600 0.014 0.000 0.997 391 E CA 0.871 57.288 56.400 0.030 0.000 0.845 391 E CB -0.031 29.680 29.700 0.019 0.000 0.782 391 E HN 0.393 nan 8.360 nan 0.000 0.491 392 Q N -0.043 119.761 119.800 0.007 0.000 2.311 392 Q HA 0.048 4.387 4.340 -0.000 0.000 0.203 392 Q C 2.025 178.014 176.000 -0.018 0.000 0.954 392 Q CA 0.426 56.221 55.803 -0.015 0.000 0.885 392 Q CB 0.038 28.757 28.738 -0.032 0.000 0.963 392 Q HN 0.339 nan 8.270 nan 0.000 0.471 393 I N 1.194 121.762 120.570 -0.004 0.000 2.145 393 I HA -0.389 3.781 4.170 -0.000 0.000 0.244 393 I C 2.656 178.763 176.117 -0.017 0.000 1.075 393 I CA 1.610 62.900 61.300 -0.016 0.000 1.332 393 I CB -0.368 37.639 38.000 0.012 0.000 1.033 393 I HN 0.241 nan 8.210 nan 0.000 0.410 394 R N 1.493 121.993 120.500 -0.001 0.000 2.151 394 R HA -0.236 4.104 4.340 -0.000 0.000 0.220 394 R C 1.926 178.221 176.300 -0.008 0.000 1.120 394 R CA 2.735 58.836 56.100 0.001 0.000 0.882 394 R CB -0.485 29.820 30.300 0.008 0.000 0.806 394 R HN 0.249 nan 8.270 nan 0.000 0.440 395 D N 0.070 120.463 120.400 -0.013 0.000 2.200 395 D HA -0.235 4.405 4.640 -0.000 0.000 0.192 395 D C 1.842 178.125 176.300 -0.028 0.000 1.008 395 D CA 1.759 55.745 54.000 -0.024 0.000 0.872 395 D CB -0.293 40.486 40.800 -0.035 0.000 0.923 395 D HN 0.359 nan 8.370 nan 0.000 0.447 396 E N 0.067 120.247 120.200 -0.033 0.000 2.031 396 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 396 E C 2.194 178.782 176.600 -0.020 0.000 0.994 396 E CA 0.466 56.843 56.400 -0.039 0.000 0.800 396 E CB -0.380 29.282 29.700 -0.062 0.000 0.752 396 E HN 0.167 nan 8.360 nan 0.000 0.447 397 V N 1.372 121.272 119.914 -0.023 0.000 2.358 397 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 397 V C 1.717 177.820 176.094 0.015 0.000 1.047 397 V CA 1.920 64.212 62.300 -0.014 0.000 1.035 397 V CB -0.695 31.113 31.823 -0.024 0.000 0.658 397 V HN 0.249 nan 8.190 nan 0.000 0.452 398 N N 1.247 119.959 118.700 0.019 0.000 2.043 398 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 398 N C 1.945 177.487 175.510 0.053 0.000 1.037 398 N CA 1.725 54.799 53.050 0.040 0.000 0.851 398 N CB -1.030 37.472 38.487 0.026 0.000 1.027 398 N HN 0.461 nan 8.380 nan 0.000 0.422 399 G N 0.193 109.016 108.800 0.039 0.000 2.503 399 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 399 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 399 G C 1.712 176.724 174.900 0.186 0.000 1.131 399 G CA 1.208 46.361 45.100 0.089 0.000 0.756 399 G HN 0.387 nan 8.290 nan 0.000 0.572 400 C N 0.474 119.829 119.300 0.091 0.000 2.496 400 C HA 0.013 4.473 4.460 -0.000 0.000 0.281 400 C C 2.771 177.707 174.990 -0.089 0.000 1.250 400 C CA 0.465 59.488 59.018 0.009 0.000 1.717 400 C CB -0.861 26.863 27.740 -0.026 0.000 2.082 400 C HN 0.418 nan 8.230 nan 0.000 0.472 401 I N 1.377 121.923 120.570 -0.039 0.000 2.074 401 I HA -0.281 3.889 4.170 -0.000 0.000 0.238 401 I C 2.546 178.642 176.117 -0.034 0.000 1.037 401 I CA 1.951 63.232 61.300 -0.033 0.000 1.301 401 I CB -1.717 36.386 38.000 0.172 0.000 1.016 401 I HN 0.422 nan 8.210 nan 0.000 0.400 402 R N 0.171 120.734 120.500 0.106 0.000 2.140 402 R HA -0.233 4.107 4.340 -0.000 0.000 0.250 402 R C 2.255 178.597 176.300 0.069 0.000 1.150 402 R CA 1.420 57.611 56.100 0.151 0.000 0.966 402 R CB -0.678 29.709 30.300 0.145 0.000 0.869 402 R HN 0.255 nan 8.270 nan 0.000 0.445 403 L N 0.465 121.687 121.223 -0.002 0.000 2.046 403 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 403 L C 2.093 178.776 176.870 -0.311 0.000 1.077 403 L CA 1.525 56.271 54.840 -0.156 0.000 0.747 403 L CB -0.284 41.635 42.059 -0.232 0.000 0.896 403 L HN -0.031 nan 8.230 nan 0.000 0.432 404 V N -1.286 118.319 119.914 -0.514 0.000 2.287 404 V HA -0.340 3.779 4.120 -0.000 0.000 0.248 404 V C 2.252 177.829 176.094 -0.861 0.000 1.053 404 V CA 1.981 63.716 62.300 -0.942 0.000 1.027 404 V CB -1.126 29.753 31.823 -1.574 0.000 0.646 404 V HN 0.346 nan 8.190 nan 0.000 0.447 405 Y N 1.172 121.251 120.300 -0.367 0.000 2.092 405 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 405 Y C 2.562 178.440 175.900 -0.036 0.000 1.126 405 Y CA 1.587 59.612 58.100 -0.124 0.000 1.111 405 Y CB -1.048 37.406 38.460 -0.010 0.000 0.987 405 Y HN 0.442 nan 8.280 nan 0.000 0.489 406 D N -0.401 120.078 120.400 0.131 0.000 2.239 406 D HA -0.248 4.392 4.640 -0.000 0.000 0.202 406 D C 2.019 178.356 176.300 0.062 0.000 0.993 406 D CA 1.646 55.699 54.000 0.088 0.000 0.874 406 D CB -0.251 40.586 40.800 0.062 0.000 0.922 406 D HN 0.377 nan 8.370 nan 0.000 0.464 407 M N -1.498 118.109 119.600 0.011 0.000 2.299 407 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 407 M C 1.409 177.752 176.300 0.070 0.000 1.095 407 M CA 0.507 55.852 55.300 0.076 0.000 1.165 407 M CB 0.013 32.602 32.600 -0.020 0.000 1.349 407 M HN 0.012 nan 8.290 nan 0.000 0.446 408 Y N 0.543 120.767 120.300 -0.128 0.000 2.165 408 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 408 Y C 2.988 178.749 175.900 -0.233 0.000 1.155 408 Y CA 1.484 59.499 58.100 -0.142 0.000 1.164 408 Y CB -1.627 36.988 38.460 0.259 0.000 0.978 408 Y HN 0.433 nan 8.280 nan 0.000 0.513 409 S N -1.309 114.489 115.700 0.163 0.000 2.423 409 S HA -0.236 4.234 4.470 -0.000 0.000 0.238 409 S C 1.944 176.603 174.600 0.098 0.000 1.028 409 S CA 1.814 60.093 58.200 0.131 0.000 1.000 409 S CB -1.110 62.178 63.200 0.147 0.000 0.797 409 S HN 0.462 nan 8.310 nan 0.000 0.487 410 T N 1.436 116.045 114.554 0.092 0.000 2.881 410 T HA 0.048 4.398 4.350 -0.000 0.000 0.270 410 T C 0.823 175.839 174.700 0.526 0.000 1.068 410 T CA 1.208 63.461 62.100 0.255 0.000 1.131 410 T CB -0.395 68.637 68.868 0.274 0.000 0.871 410 T HN 0.525 nan 8.240 nan 0.000 0.479 411 F N 0.365 120.224 119.950 -0.152 0.000 2.749 411 F HA 0.419 4.946 4.527 -0.000 0.000 0.300 411 F C 1.824 177.491 175.800 -0.221 0.000 1.103 411 F CA -1.049 56.829 58.000 -0.202 0.000 1.342 411 F CB -1.008 37.544 39.000 -0.747 0.000 1.098 411 F HN 0.203 nan 8.300 nan 0.000 0.586 412 G N 1.349 110.156 108.800 0.012 0.000 2.351 412 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.297 412 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.297 412 G C -0.311 174.659 174.900 0.115 0.000 1.054 412 G CA -0.411 44.728 45.100 0.064 0.000 1.123 412 G HN 0.046 nan 8.290 nan 0.000 0.512 413 F N 0.112 120.186 119.950 0.207 0.000 2.412 413 F HA 0.427 4.954 4.527 -0.000 0.000 0.348 413 F C 1.453 177.344 175.800 0.152 0.000 1.102 413 F CA -1.316 56.777 58.000 0.156 0.000 1.196 413 F CB 1.082 40.179 39.000 0.163 0.000 1.144 413 F HN 0.199 nan 8.300 nan 0.000 0.541 414 E N 1.529 121.920 120.200 0.318 0.000 2.094 414 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 414 E C 0.387 177.099 176.600 0.187 0.000 0.950 414 E CA 0.378 56.895 56.400 0.196 0.000 0.842 414 E CB -0.019 29.747 29.700 0.110 0.000 0.816 414 E HN 0.383 nan 8.360 nan 0.000 0.465 415 K N 1.510 122.002 120.400 0.153 0.000 2.292 415 K HA 0.266 4.586 4.320 -0.000 0.000 0.290 415 K C -0.656 176.091 176.600 0.246 0.000 1.083 415 K CA 0.069 56.432 56.287 0.127 0.000 0.918 415 K CB 0.036 32.542 32.500 0.010 0.000 1.089 415 K HN -0.027 nan 8.250 nan 0.000 0.473 416 I N 5.915 126.659 120.570 0.290 0.000 2.583 416 I HA 0.090 4.260 4.170 -0.000 0.000 0.276 416 I C -0.896 175.417 176.117 0.326 0.000 1.089 416 I CA -0.921 60.613 61.300 0.389 0.000 1.103 416 I CB 1.688 40.015 38.000 0.545 0.000 1.209 416 I HN 0.295 nan 8.210 nan 0.000 0.484 417 V N 7.078 127.175 119.914 0.305 0.000 2.435 417 V HA 0.593 4.713 4.120 -0.000 0.000 0.290 417 V C -0.382 175.773 176.094 0.102 0.000 1.030 417 V CA -0.169 62.256 62.300 0.209 0.000 0.881 417 V CB 2.001 33.959 31.823 0.225 0.000 0.983 417 V HN 0.288 nan 8.190 nan 0.000 0.445 418 V N 7.033 126.966 119.914 0.031 0.000 2.644 418 V HA 0.646 4.765 4.120 -0.000 0.000 0.295 418 V C 0.128 176.242 176.094 0.034 0.000 1.053 418 V CA -0.612 61.616 62.300 -0.119 0.000 0.987 418 V CB 1.565 33.273 31.823 -0.193 0.000 1.006 418 V HN 0.976 nan 8.190 nan 0.000 0.472 419 K N 3.423 123.806 120.400 -0.028 0.000 2.477 419 K HA 0.600 4.920 4.320 -0.000 0.000 0.255 419 K C -1.497 175.121 176.600 0.030 0.000 0.952 419 K CA -0.879 55.459 56.287 0.085 0.000 0.826 419 K CB 2.794 35.326 32.500 0.052 0.000 1.331 419 K HN 0.413 nan 8.250 nan 0.000 0.437 420 L N 1.787 123.094 121.223 0.140 0.000 2.495 420 L HA 0.245 4.584 4.340 -0.000 0.000 0.248 420 L C -0.925 175.909 176.870 -0.060 0.000 1.229 420 L CA -0.166 54.668 54.840 -0.010 0.000 0.942 420 L CB 0.679 42.718 42.059 -0.034 0.000 1.242 420 L HN 0.518 nan 8.230 nan 0.000 0.484 421 S N 1.273 116.950 115.700 -0.038 0.000 2.575 421 S HA 0.267 4.736 4.470 -0.000 0.000 0.295 421 S C 0.652 175.223 174.600 -0.048 0.000 1.267 421 S CA 0.383 58.565 58.200 -0.030 0.000 1.074 421 S CB -0.144 63.044 63.200 -0.019 0.000 0.829 421 S HN 0.728 nan 8.310 nan 0.000 0.497 422 T N 0.601 115.120 114.554 -0.059 0.000 2.945 422 T HA 0.483 4.833 4.350 -0.000 0.000 0.286 422 T C 0.041 174.682 174.700 -0.098 0.000 1.025 422 T CA -1.423 60.646 62.100 -0.051 0.000 1.039 422 T CB 0.687 69.484 68.868 -0.119 0.000 1.068 422 T HN 0.665 nan 8.240 nan 0.000 0.497 423 R N 1.044 121.401 120.500 -0.239 0.000 3.958 423 R HA -0.083 4.257 4.340 -0.000 0.000 0.186 423 R C -2.534 173.439 176.300 -0.546 0.000 0.520 423 R CA -0.353 55.157 56.100 -0.984 0.000 0.917 423 R CB -1.371 28.180 30.300 -1.250 0.000 1.014 423 R HN 0.524 nan 8.270 nan 0.000 0.296 424 P HA 0.040 nan 4.420 nan 0.000 0.286 424 P C 0.443 177.623 177.300 -0.199 0.000 1.293 424 P CA -0.258 62.725 63.100 -0.195 0.000 0.770 424 P CB 0.682 32.341 31.700 -0.067 0.000 1.206 425 E N 0.885 121.019 120.200 -0.110 0.000 2.013 425 E HA -0.177 4.172 4.350 -0.000 0.000 0.202 425 E C 0.414 176.967 176.600 -0.078 0.000 1.018 425 E CA 1.801 58.147 56.400 -0.091 0.000 0.834 425 E CB -0.580 29.084 29.700 -0.059 0.000 0.770 425 E HN 0.334 nan 8.360 nan 0.000 0.459 426 K N 2.098 122.480 120.400 -0.030 0.000 2.180 426 K HA 0.153 4.473 4.320 -0.000 0.000 0.250 426 K C 0.060 176.721 176.600 0.102 0.000 1.135 426 K CA -0.406 55.887 56.287 0.009 0.000 1.037 426 K CB 0.571 33.068 32.500 -0.005 0.000 1.624 426 K HN 0.181 nan 8.250 nan 0.000 0.382 427 R N 2.229 122.779 120.500 0.083 0.000 2.603 427 R HA 0.406 4.746 4.340 -0.000 0.000 0.231 427 R C 0.933 177.462 176.300 0.381 0.000 1.263 427 R CA -0.543 55.736 56.100 0.299 0.000 1.102 427 R CB 0.103 30.433 30.300 0.051 0.000 1.527 427 R HN 0.549 nan 8.270 nan 0.000 0.554 428 I N -4.281 116.636 120.570 0.579 0.000 4.442 428 I HA 0.453 4.623 4.170 -0.000 0.000 0.331 428 I C 0.058 176.418 176.117 0.405 0.000 1.364 428 I CA -0.514 61.044 61.300 0.430 0.000 1.207 428 I CB 1.179 39.447 38.000 0.447 0.000 1.298 428 I HN 0.540 nan 8.210 nan 0.000 0.463 429 G N 1.390 110.530 108.800 0.568 0.000 2.511 429 G HA2 0.522 4.482 3.960 -0.000 0.000 0.318 429 G HA3 0.522 4.482 3.960 -0.000 0.000 0.318 429 G C -0.386 174.781 174.900 0.445 0.000 1.210 429 G CA -0.270 45.082 45.100 0.421 0.000 0.969 429 G HN 0.322 nan 8.290 nan 0.000 0.484 430 S N 0.077 115.946 115.700 0.281 0.000 2.572 430 S HA 0.079 4.549 4.470 -0.000 0.000 0.279 430 S C 0.652 175.427 174.600 0.292 0.000 1.341 430 S CA 0.298 58.629 58.200 0.219 0.000 1.043 430 S CB 1.140 64.416 63.200 0.126 0.000 0.887 430 S HN 0.520 nan 8.310 nan 0.000 0.516 431 D N 1.719 122.241 120.400 0.204 0.000 2.126 431 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 431 D C 1.837 178.258 176.300 0.201 0.000 1.001 431 D CA 1.994 56.109 54.000 0.191 0.000 0.841 431 D CB -0.402 40.452 40.800 0.089 0.000 0.949 431 D HN 0.926 nan 8.370 nan 0.000 0.446 432 E N 0.717 120.992 120.200 0.125 0.000 2.136 432 E HA -0.282 4.068 4.350 -0.000 0.000 0.202 432 E C 1.795 178.434 176.600 0.065 0.000 1.019 432 E CA 1.517 57.963 56.400 0.077 0.000 0.819 432 E CB -0.440 29.282 29.700 0.038 0.000 0.739 432 E HN 0.375 nan 8.360 nan 0.000 0.458 433 M N -1.239 118.411 119.600 0.084 0.000 2.077 433 M HA -0.036 4.444 4.480 -0.000 0.000 0.261 433 M C 2.030 178.403 176.300 0.122 0.000 1.070 433 M CA 1.793 57.090 55.300 -0.005 0.000 1.125 433 M CB -0.546 32.061 32.600 0.012 0.000 1.339 433 M HN 0.160 nan 8.290 nan 0.000 0.409 434 W N 1.384 122.751 121.300 0.111 0.000 2.342 434 W HA -0.210 4.450 4.660 -0.000 0.000 0.297 434 W C 1.902 178.473 176.519 0.086 0.000 1.213 434 W CA 1.407 58.820 57.345 0.113 0.000 1.251 434 W CB -0.679 28.820 29.460 0.066 0.000 1.136 434 W HN 0.270 nan 8.180 nan 0.000 0.526 435 D N -0.582 119.989 120.400 0.286 0.000 2.120 435 D HA -0.242 4.397 4.640 -0.000 0.000 0.191 435 D C 2.085 178.476 176.300 0.151 0.000 0.994 435 D CA 1.841 55.948 54.000 0.179 0.000 0.838 435 D CB -0.726 40.147 40.800 0.120 0.000 0.976 435 D HN -0.009 nan 8.370 nan 0.000 0.447 436 R N 0.460 121.031 120.500 0.119 0.000 2.097 436 R HA -0.230 4.110 4.340 -0.000 0.000 0.236 436 R C 2.174 178.603 176.300 0.215 0.000 1.135 436 R CA 1.891 58.063 56.100 0.120 0.000 0.934 436 R CB -0.514 29.795 30.300 0.016 0.000 0.846 436 R HN 0.179 nan 8.270 nan 0.000 0.431 437 A N 1.093 124.117 122.820 0.340 0.000 1.884 437 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 437 A C 2.009 179.629 177.584 0.060 0.000 1.197 437 A CA 2.161 54.339 52.037 0.235 0.000 0.637 437 A CB -0.713 18.317 19.000 0.050 0.000 0.827 437 A HN 0.627 nan 8.150 nan 0.000 0.450 438 E N -0.488 119.771 120.200 0.098 0.000 2.031 438 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 438 E C 2.449 179.072 176.600 0.038 0.000 0.994 438 E CA 0.877 57.307 56.400 0.051 0.000 0.800 438 E CB -0.405 29.350 29.700 0.092 0.000 0.752 438 E HN 0.616 nan 8.360 nan 0.000 0.447 439 A N 2.382 125.253 122.820 0.085 0.000 1.852 439 A HA -0.332 3.988 4.320 -0.000 0.000 0.217 439 A C 1.870 179.498 177.584 0.072 0.000 1.215 439 A CA 2.249 54.343 52.037 0.094 0.000 0.641 439 A CB -0.983 18.076 19.000 0.099 0.000 0.838 439 A HN 0.189 nan 8.150 nan 0.000 0.450 440 D N -0.275 120.167 120.400 0.071 0.000 2.303 440 D HA -0.233 4.407 4.640 -0.000 0.000 0.190 440 D C 1.974 178.279 176.300 0.008 0.000 1.011 440 D CA 1.889 55.919 54.000 0.050 0.000 0.860 440 D CB -0.539 40.299 40.800 0.063 0.000 0.961 440 D HN 0.456 nan 8.370 nan 0.000 0.453 441 L N 0.700 121.906 121.223 -0.030 0.000 1.990 441 L HA -0.254 4.085 4.340 -0.000 0.000 0.213 441 L C 2.750 179.560 176.870 -0.100 0.000 1.072 441 L CA 1.463 56.254 54.840 -0.081 0.000 0.755 441 L CB -0.541 41.445 42.059 -0.122 0.000 0.889 441 L HN 0.019 nan 8.230 nan 0.000 0.432 442 A N -0.203 122.584 122.820 -0.055 0.000 1.859 442 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 442 A C 2.302 179.925 177.584 0.066 0.000 1.198 442 A CA 2.252 54.301 52.037 0.020 0.000 0.629 442 A CB -1.100 18.046 19.000 0.244 0.000 0.830 442 A HN 0.215 nan 8.150 nan 0.000 0.446 443 V N -0.031 119.933 119.914 0.084 0.000 2.278 443 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 443 V C 3.047 179.174 176.094 0.055 0.000 1.062 443 V CA 2.392 64.742 62.300 0.082 0.000 1.038 443 V CB -1.529 30.334 31.823 0.066 0.000 0.646 443 V HN 0.699 nan 8.190 nan 0.000 0.447 444 A N -0.041 122.789 122.820 0.017 0.000 1.849 444 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 444 A C 2.143 179.734 177.584 0.012 0.000 1.202 444 A CA 2.136 54.179 52.037 0.009 0.000 0.629 444 A CB -0.711 18.281 19.000 -0.014 0.000 0.834 444 A HN 0.375 nan 8.150 nan 0.000 0.447 445 L N 0.597 121.781 121.223 -0.065 0.000 1.941 445 L HA -0.277 4.062 4.340 -0.000 0.000 0.224 445 L C 2.725 179.655 176.870 0.100 0.000 1.081 445 L CA 2.729 57.522 54.840 -0.078 0.000 0.784 445 L CB -1.975 39.776 42.059 -0.515 0.000 0.894 445 L HN 0.814 nan 8.230 nan 0.000 0.436 446 E N -0.298 120.027 120.200 0.208 0.000 2.267 446 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 446 E C 1.806 178.483 176.600 0.128 0.000 0.998 446 E CA 1.435 57.973 56.400 0.229 0.000 0.830 446 E CB -0.399 29.456 29.700 0.259 0.000 0.751 446 E HN 0.653 nan 8.360 nan 0.000 0.491 447 E N 0.826 121.084 120.200 0.097 0.000 2.285 447 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 447 E C 0.666 177.304 176.600 0.064 0.000 0.997 447 E CA 0.790 57.231 56.400 0.070 0.000 0.845 447 E CB 0.177 29.911 29.700 0.056 0.000 0.782 447 E HN 0.258 nan 8.360 nan 0.000 0.491 448 N N 0.597 119.343 118.700 0.076 0.000 2.203 448 N HA 0.082 4.822 4.740 -0.000 0.000 0.207 448 N C -0.848 174.704 175.510 0.070 0.000 1.130 448 N CA -0.038 53.055 53.050 0.072 0.000 0.861 448 N CB 0.748 39.293 38.487 0.097 0.000 1.005 448 N HN 0.038 nan 8.380 nan 0.000 0.507 449 N N 0.707 119.459 118.700 0.087 0.000 2.758 449 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 449 N C -1.163 174.410 175.510 0.105 0.000 1.076 449 N CA 0.662 53.764 53.050 0.086 0.000 0.696 449 N CB -0.996 37.519 38.487 0.046 0.000 0.979 449 N HN 0.237 nan 8.380 nan 0.000 0.550 450 I N 0.639 121.307 120.570 0.163 0.000 2.315 450 I HA 0.331 4.500 4.170 -0.000 0.000 0.291 450 I C -1.899 174.411 176.117 0.322 0.000 1.006 450 I CA -2.039 59.379 61.300 0.197 0.000 1.265 450 I CB 0.703 38.822 38.000 0.198 0.000 1.387 450 I HN -0.215 nan 8.210 nan 0.000 0.475 451 P HA 0.450 nan 4.420 nan 0.000 0.278 451 P C -0.868 176.621 177.300 0.316 0.000 1.238 451 P CA 0.066 63.279 63.100 0.188 0.000 0.794 451 P CB 0.736 32.476 31.700 0.068 0.000 0.955 452 F N -1.392 118.563 119.950 0.009 0.000 3.052 452 F HA 0.691 5.218 4.527 -0.000 0.000 0.323 452 F C -1.420 174.390 175.800 0.017 0.000 1.178 452 F CA -1.191 56.818 58.000 0.016 0.000 0.892 452 F CB 1.179 40.197 39.000 0.031 0.000 1.416 452 F HN 0.194 nan 8.300 nan 0.000 0.488 453 E N -0.032 120.303 120.200 0.226 0.000 2.331 453 E HA 0.330 4.680 4.350 -0.000 0.000 0.275 453 E C -2.042 174.789 176.600 0.385 0.000 0.895 453 E CA -1.052 55.410 56.400 0.103 0.000 0.753 453 E CB 2.297 32.027 29.700 0.050 0.000 1.216 453 E HN 0.412 nan 8.360 nan 0.000 0.434 454 Y N 1.440 121.799 120.300 0.098 0.000 2.442 454 Y HA 0.041 4.590 4.550 -0.000 0.000 0.330 454 Y C 1.147 177.081 175.900 0.058 0.000 1.129 454 Y CA -0.401 57.765 58.100 0.109 0.000 1.365 454 Y CB 0.756 39.266 38.460 0.083 0.000 1.233 454 Y HN 0.612 nan 8.280 nan 0.000 0.529 455 Q N 3.180 123.090 119.800 0.183 0.000 2.228 455 Q HA 0.260 4.599 4.340 -0.000 0.000 0.211 455 Q C -0.420 175.613 176.000 0.055 0.000 0.890 455 Q CA -0.043 55.813 55.803 0.088 0.000 0.953 455 Q CB -0.751 28.015 28.738 0.047 0.000 1.053 455 Q HN 0.695 nan 8.270 nan 0.000 0.471 456 L N 0.122 121.396 121.223 0.084 0.000 4.422 456 L HA -0.344 3.996 4.340 -0.000 0.000 0.545 456 L C 1.276 178.144 176.870 -0.004 0.000 1.042 456 L CA 1.151 56.017 54.840 0.044 0.000 0.533 456 L CB -0.731 41.370 42.059 0.071 0.000 0.674 456 L HN 0.613 nan 8.230 nan 0.000 1.072 457 G N 1.372 110.146 108.800 -0.043 0.000 2.176 457 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 457 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 457 G C 0.126 174.992 174.900 -0.056 0.000 0.979 457 G CA 0.460 45.522 45.100 -0.063 0.000 0.641 457 G HN 0.643 nan 8.290 nan 0.000 0.530 458 E N -0.647 119.531 120.200 -0.038 0.000 2.405 458 E HA 0.688 5.038 4.350 -0.000 0.000 0.249 458 E C 0.633 177.224 176.600 -0.014 0.000 1.028 458 E CA 0.798 57.184 56.400 -0.023 0.000 0.897 458 E CB 1.331 31.024 29.700 -0.011 0.000 1.262 458 E HN 1.685 nan 8.360 nan 0.000 0.442 459 G N -0.534 108.263 108.800 -0.006 0.000 2.650 459 G HA2 0.269 4.229 3.960 -0.000 0.000 0.686 459 G HA3 0.269 4.229 3.960 -0.000 0.000 0.686 459 G C -0.439 174.454 174.900 -0.011 0.000 1.205 459 G CA -0.668 44.429 45.100 -0.004 0.000 0.781 459 G HN 0.737 nan 8.290 nan 0.000 0.648 460 A N 0.930 123.632 122.820 -0.196 0.000 2.603 460 A HA 0.429 4.749 4.320 -0.000 0.000 0.235 460 A C 1.359 178.870 177.584 -0.121 0.000 1.035 460 A CA 1.299 53.052 52.037 -0.474 0.000 0.755 460 A CB -0.307 17.750 19.000 -1.572 0.000 0.954 460 A HN 2.036 nan 8.150 nan 0.000 0.511 461 F N 1.235 121.292 119.950 0.179 0.000 2.583 461 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 461 F C 0.908 176.973 175.800 0.443 0.000 1.131 461 F CA 0.946 59.119 58.000 0.288 0.000 1.467 461 F CB -1.079 38.074 39.000 0.254 0.000 1.097 461 F HN 0.600 nan 8.300 nan 0.000 0.586 462 Y N -0.678 119.539 120.300 -0.140 0.000 2.612 462 Y HA 0.750 5.299 4.550 -0.000 0.000 0.250 462 Y C 0.455 176.160 175.900 -0.325 0.000 1.175 462 Y CA -1.329 56.708 58.100 -0.106 0.000 1.205 462 Y CB -0.099 38.121 38.460 -0.399 0.000 1.201 462 Y HN 0.192 nan 8.280 nan 0.000 0.532 463 G N 0.289 108.677 108.800 -0.686 0.000 2.347 463 G HA2 0.258 4.217 3.960 -0.000 0.000 0.303 463 G HA3 0.258 4.217 3.960 -0.000 0.000 0.303 463 G C -3.401 171.132 174.900 -0.612 0.000 1.481 463 G CA -1.154 43.230 45.100 -1.193 0.000 0.914 463 G HN -0.100 nan 8.290 nan 0.000 0.638 464 P HA 0.242 nan 4.420 nan 0.000 0.270 464 P C -0.797 176.407 177.300 -0.159 0.000 1.227 464 P CA 0.254 63.332 63.100 -0.037 0.000 0.788 464 P CB 1.042 32.708 31.700 -0.056 0.000 0.926 465 K N 1.925 122.261 120.400 -0.106 0.000 2.652 465 K HA 0.359 4.679 4.320 -0.000 0.000 0.249 465 K C -0.677 175.868 176.600 -0.093 0.000 0.986 465 K CA -0.591 55.625 56.287 -0.118 0.000 0.867 465 K CB 0.893 33.322 32.500 -0.119 0.000 1.201 465 K HN 0.350 nan 8.250 nan 0.000 0.450 466 I N 3.802 124.318 120.570 -0.091 0.000 2.471 466 I HA 0.058 4.228 4.170 -0.000 0.000 0.286 466 I C 0.133 176.221 176.117 -0.047 0.000 1.079 466 I CA 0.298 61.528 61.300 -0.117 0.000 1.398 466 I CB 0.812 38.758 38.000 -0.090 0.000 1.403 466 I HN 0.498 nan 8.210 nan 0.000 0.530 467 E N 6.126 126.258 120.200 -0.113 0.000 2.171 467 E HA 0.405 4.755 4.350 -0.000 0.000 0.271 467 E C -1.369 175.153 176.600 -0.131 0.000 0.916 467 E CA -0.638 55.749 56.400 -0.021 0.000 0.774 467 E CB 1.845 31.542 29.700 -0.005 0.000 1.128 467 E HN 0.287 nan 8.360 nan 0.000 0.403 468 F N 1.750 121.709 119.950 0.016 0.000 2.361 468 F HA 0.194 4.721 4.527 -0.000 0.000 0.364 468 F C 0.592 176.447 175.800 0.093 0.000 1.117 468 F CA -0.667 57.364 58.000 0.052 0.000 1.071 468 F CB 1.504 40.505 39.000 0.001 0.000 1.188 468 F HN 0.189 nan 8.300 nan 0.000 0.464 469 T N 3.210 117.874 114.554 0.183 0.000 2.794 469 T HA 0.791 5.141 4.350 -0.000 0.000 0.280 469 T C -0.471 174.277 174.700 0.080 0.000 0.987 469 T CA -0.713 61.429 62.100 0.070 0.000 0.993 469 T CB 1.044 69.884 68.868 -0.046 0.000 0.939 469 T HN 0.417 nan 8.240 nan 0.000 0.449 470 L N 2.212 123.394 121.223 -0.069 0.000 2.313 470 L HA 0.642 4.981 4.340 -0.000 0.000 0.268 470 L C -0.890 175.844 176.870 -0.226 0.000 1.010 470 L CA -1.442 53.351 54.840 -0.079 0.000 0.814 470 L CB 1.626 43.475 42.059 -0.350 0.000 1.304 470 L HN 0.658 nan 8.230 nan 0.000 0.441 471 Y N -0.521 119.747 120.300 -0.053 0.000 2.509 471 Y HA 0.326 4.876 4.550 -0.000 0.000 0.341 471 Y C 0.156 176.079 175.900 0.038 0.000 1.038 471 Y CA -1.130 56.985 58.100 0.026 0.000 1.089 471 Y CB 1.428 39.889 38.460 0.002 0.000 1.241 471 Y HN 0.561 nan 8.280 nan 0.000 0.468 472 D N -0.752 119.801 120.400 0.255 0.000 2.589 472 D HA 0.052 4.692 4.640 -0.000 0.000 0.268 472 D C 1.415 177.820 176.300 0.174 0.000 1.182 472 D CA -0.383 53.744 54.000 0.213 0.000 1.087 472 D CB 0.670 41.672 40.800 0.337 0.000 1.186 472 D HN 0.674 nan 8.370 nan 0.000 0.620 473 C N -0.468 118.937 119.300 0.174 0.000 2.349 473 C HA -0.146 4.313 4.460 -0.000 0.000 0.274 473 C C 2.020 177.075 174.990 0.108 0.000 1.178 473 C CA 0.672 59.769 59.018 0.132 0.000 1.769 473 C CB -1.528 26.303 27.740 0.152 0.000 2.047 473 C HN 0.471 nan 8.230 nan 0.000 0.448 474 L N 0.950 122.247 121.223 0.122 0.000 2.888 474 L HA 0.194 4.534 4.340 -0.000 0.000 0.237 474 L C 0.521 177.441 176.870 0.084 0.000 1.288 474 L CA 0.490 55.379 54.840 0.082 0.000 1.110 474 L CB -1.132 40.966 42.059 0.065 0.000 1.441 474 L HN 0.436 nan 8.230 nan 0.000 0.474 475 D N 1.748 122.220 120.400 0.119 0.000 2.706 475 D HA -0.221 4.418 4.640 -0.000 0.000 0.230 475 D C 0.373 176.810 176.300 0.229 0.000 1.184 475 D CA 0.779 54.884 54.000 0.175 0.000 0.628 475 D CB -0.118 40.723 40.800 0.069 0.000 1.019 475 D HN 0.388 nan 8.370 nan 0.000 0.415 476 R N 0.041 120.614 120.500 0.123 0.000 2.404 476 R HA 0.692 5.031 4.340 -0.000 0.000 0.291 476 R C 0.318 176.424 176.300 -0.324 0.000 1.025 476 R CA -0.296 55.740 56.100 -0.108 0.000 0.991 476 R CB 1.423 31.563 30.300 -0.266 0.000 1.053 476 R HN 0.207 nan 8.270 nan 0.000 0.479 477 A N 2.711 125.229 122.820 -0.504 0.000 2.388 477 A HA 0.314 4.633 4.320 -0.000 0.000 0.257 477 A C -1.182 175.952 177.584 -0.750 0.000 1.095 477 A CA -0.054 51.445 52.037 -0.897 0.000 0.791 477 A CB 0.180 18.866 19.000 -0.523 0.000 1.029 477 A HN 0.754 nan 8.150 nan 0.000 0.489 478 W N 0.498 121.508 121.300 -0.484 0.000 3.042 478 W HA 0.383 5.043 4.660 -0.000 0.000 0.337 478 W C -0.001 176.391 176.519 -0.212 0.000 1.086 478 W CA -0.493 56.691 57.345 -0.267 0.000 1.236 478 W CB 1.614 30.938 29.460 -0.226 0.000 1.381 478 W HN 0.774 nan 8.180 nan 0.000 0.472 479 Q N 2.705 122.607 119.800 0.170 0.000 2.293 479 Q HA 0.242 4.582 4.340 -0.000 0.000 0.263 479 Q C -0.119 175.948 176.000 0.112 0.000 1.002 479 Q CA 0.358 56.226 55.803 0.108 0.000 0.910 479 Q CB 0.862 29.651 28.738 0.085 0.000 1.185 479 Q HN 0.799 nan 8.270 nan 0.000 0.401 480 C N 2.670 122.055 119.300 0.141 0.000 3.043 480 C HA 0.428 4.888 4.460 -0.000 0.000 0.242 480 C C 1.179 176.288 174.990 0.198 0.000 2.098 480 C CA 0.292 59.403 59.018 0.156 0.000 1.560 480 C CB -0.323 27.514 27.740 0.162 0.000 1.342 480 C HN 0.984 nan 8.230 nan 0.000 0.781 481 G N -0.052 108.927 108.800 0.298 0.000 2.599 481 G HA2 0.481 4.441 3.960 -0.000 0.000 0.264 481 G HA3 0.481 4.441 3.960 -0.000 0.000 0.264 481 G C -0.619 174.393 174.900 0.188 0.000 1.200 481 G CA 0.631 45.807 45.100 0.127 0.000 0.896 481 G HN 0.558 nan 8.290 nan 0.000 0.536 482 T N -1.876 112.733 114.554 0.092 0.000 3.343 482 T HA 0.377 4.727 4.350 -0.000 0.000 0.383 482 T C -1.686 173.047 174.700 0.056 0.000 1.615 482 T CA -0.477 61.711 62.100 0.147 0.000 1.153 482 T CB 1.217 70.139 68.868 0.090 0.000 1.434 482 T HN 0.695 nan 8.240 nan 0.000 0.476 483 V N 5.385 125.345 119.914 0.077 0.000 2.443 483 V HA 0.565 4.685 4.120 -0.000 0.000 0.293 483 V C -0.504 175.570 176.094 -0.033 0.000 1.021 483 V CA -0.642 61.666 62.300 0.014 0.000 0.848 483 V CB 1.753 33.594 31.823 0.031 0.000 0.998 483 V HN 0.915 nan 8.190 nan 0.000 0.424 484 Q N 3.739 123.510 119.800 -0.048 0.000 2.337 484 Q HA 0.640 4.980 4.340 -0.000 0.000 0.266 484 Q C -1.208 174.710 176.000 -0.136 0.000 1.023 484 Q CA -0.872 54.849 55.803 -0.137 0.000 0.829 484 Q CB 3.031 31.628 28.738 -0.235 0.000 1.306 484 Q HN 0.547 nan 8.270 nan 0.000 0.449 485 L N 2.712 123.777 121.223 -0.263 0.000 2.264 485 L HA 0.326 4.666 4.340 -0.000 0.000 0.287 485 L C -1.053 175.519 176.870 -0.496 0.000 1.039 485 L CA -0.066 54.550 54.840 -0.374 0.000 0.829 485 L CB 0.795 42.595 42.059 -0.431 0.000 1.211 485 L HN 0.529 nan 8.230 nan 0.000 0.427 486 D N 3.372 123.580 120.400 -0.321 0.000 2.232 486 D HA 0.151 4.790 4.640 -0.000 0.000 0.242 486 D C 0.084 176.207 176.300 -0.295 0.000 1.093 486 D CA -0.043 53.848 54.000 -0.181 0.000 0.845 486 D CB 0.983 41.947 40.800 0.274 0.000 1.124 486 D HN 0.413 nan 8.370 nan 0.000 0.467 487 F N 1.132 121.039 119.950 -0.071 0.000 2.752 487 F HA 0.120 4.647 4.527 -0.000 0.000 0.310 487 F C 2.113 177.928 175.800 0.026 0.000 1.097 487 F CA -0.142 57.834 58.000 -0.040 0.000 1.238 487 F CB 0.274 39.210 39.000 -0.107 0.000 1.061 487 F HN 0.245 nan 8.300 nan 0.000 0.591 488 S N 0.407 116.242 115.700 0.225 0.000 2.338 488 S HA 0.041 4.510 4.470 -0.000 0.000 0.197 488 S C 2.092 176.814 174.600 0.204 0.000 0.990 488 S CA 0.340 58.671 58.200 0.218 0.000 0.920 488 S CB -0.633 62.718 63.200 0.251 0.000 0.903 488 S HN 0.112 nan 8.310 nan 0.000 0.542 489 L N 2.593 123.944 121.223 0.213 0.000 2.125 489 L HA -0.232 4.108 4.340 -0.000 0.000 0.234 489 L C -0.626 176.335 176.870 0.152 0.000 1.110 489 L CA 1.891 56.837 54.840 0.176 0.000 0.832 489 L CB -2.412 39.736 42.059 0.149 0.000 0.922 489 L HN 0.309 nan 8.230 nan 0.000 0.449 490 P HA -0.221 nan 4.420 nan 0.000 0.217 490 P C 1.701 179.094 177.300 0.155 0.000 1.148 490 P CA 2.394 65.595 63.100 0.168 0.000 0.834 490 P CB -0.031 31.779 31.700 0.183 0.000 0.783 491 S N -0.576 115.214 115.700 0.149 0.000 2.387 491 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 491 S C 2.167 176.833 174.600 0.110 0.000 1.041 491 S CA 0.050 58.325 58.200 0.125 0.000 0.959 491 S CB -0.707 62.565 63.200 0.121 0.000 0.843 491 S HN -0.060 nan 8.310 nan 0.000 0.488 492 R N 0.968 121.542 120.500 0.123 0.000 2.119 492 R HA -0.028 4.312 4.340 -0.000 0.000 0.246 492 R C 1.445 177.794 176.300 0.082 0.000 1.146 492 R CA 1.549 57.717 56.100 0.112 0.000 0.962 492 R CB -0.767 29.620 30.300 0.144 0.000 0.863 492 R HN 0.489 nan 8.270 nan 0.000 0.442 493 L N 1.820 123.091 121.223 0.079 0.000 2.791 493 L HA 0.133 4.473 4.340 -0.000 0.000 0.239 493 L C -0.093 176.811 176.870 0.057 0.000 1.203 493 L CA -0.283 54.586 54.840 0.048 0.000 1.002 493 L CB -0.123 41.955 42.059 0.031 0.000 1.295 493 L HN 0.094 nan 8.230 nan 0.000 0.504 494 S N 0.314 116.056 115.700 0.070 0.000 3.339 494 S HA -0.131 4.338 4.470 -0.000 0.000 0.320 494 S C 0.192 174.845 174.600 0.087 0.000 0.870 494 S CA 0.356 58.599 58.200 0.071 0.000 1.365 494 S CB -1.366 61.860 63.200 0.043 0.000 1.157 494 S HN 0.515 nan 8.310 nan 0.000 0.516 495 A N 2.158 125.061 122.820 0.138 0.000 2.330 495 A HA 0.990 5.310 4.320 -0.000 0.000 0.329 495 A C 0.305 178.027 177.584 0.230 0.000 1.135 495 A CA -0.144 52.025 52.037 0.220 0.000 0.817 495 A CB 1.840 21.020 19.000 0.301 0.000 1.269 495 A HN 2.222 nan 8.150 nan 0.000 0.469 496 S N -0.799 115.071 115.700 0.282 0.000 2.597 496 S HA 0.663 5.132 4.470 -0.000 0.000 0.274 496 S C -1.048 173.709 174.600 0.261 0.000 1.132 496 S CA -0.576 57.759 58.200 0.225 0.000 0.835 496 S CB 0.393 63.631 63.200 0.063 0.000 1.092 496 S HN 1.870 nan 8.310 nan 0.000 0.457 497 Y N -0.900 119.473 120.300 0.123 0.000 2.665 497 Y HA 0.891 5.441 4.550 -0.000 0.000 0.336 497 Y C -1.205 174.739 175.900 0.073 0.000 1.085 497 Y CA -1.690 56.463 58.100 0.088 0.000 1.096 497 Y CB 0.621 39.174 38.460 0.155 0.000 1.301 497 Y HN 0.563 nan 8.280 nan 0.000 0.493 498 V N 2.218 122.217 119.914 0.141 0.000 2.370 498 V HA 0.687 4.806 4.120 -0.000 0.000 0.283 498 V C 0.678 176.937 176.094 0.275 0.000 1.023 498 V CA -0.241 62.098 62.300 0.066 0.000 0.857 498 V CB 0.529 32.371 31.823 0.032 0.000 0.985 498 V HN 1.134 nan 8.190 nan 0.000 0.443 499 G N 2.824 111.742 108.800 0.197 0.000 2.563 499 G HA2 0.357 4.317 3.960 -0.000 0.000 0.283 499 G HA3 0.357 4.317 3.960 -0.000 0.000 0.283 499 G C 0.430 175.559 174.900 0.381 0.000 1.309 499 G CA -0.256 45.061 45.100 0.362 0.000 1.022 499 G HN 0.745 nan 8.290 nan 0.000 0.501 500 E N 0.095 120.426 120.200 0.218 0.000 2.204 500 E HA -0.061 4.288 4.350 -0.000 0.000 0.194 500 E C 1.782 178.448 176.600 0.110 0.000 0.989 500 E CA 1.119 57.640 56.400 0.202 0.000 0.824 500 E CB 0.056 29.774 29.700 0.029 0.000 0.756 500 E HN 0.615 nan 8.360 nan 0.000 0.477 501 D N 0.425 120.864 120.400 0.066 0.000 2.368 501 D HA -0.134 4.505 4.640 -0.000 0.000 0.250 501 D C -0.119 176.202 176.300 0.036 0.000 1.142 501 D CA 0.235 54.256 54.000 0.035 0.000 0.925 501 D CB -0.718 40.090 40.800 0.013 0.000 0.896 501 D HN 0.026 nan 8.370 nan 0.000 0.525 502 N N 0.557 119.295 118.700 0.063 0.000 2.708 502 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 502 N C -1.088 174.429 175.510 0.012 0.000 1.017 502 N CA 0.746 53.821 53.050 0.043 0.000 0.742 502 N CB -0.443 38.062 38.487 0.029 0.000 0.943 502 N HN 0.333 nan 8.380 nan 0.000 0.539 503 E N 0.222 120.422 120.200 0.001 0.000 2.256 503 E HA 0.330 4.680 4.350 -0.000 0.000 0.267 503 E C -0.109 176.436 176.600 -0.093 0.000 0.892 503 E CA -0.777 55.601 56.400 -0.037 0.000 0.775 503 E CB 1.036 30.714 29.700 -0.036 0.000 1.207 503 E HN 0.134 nan 8.360 nan 0.000 0.420 504 R N 2.092 122.537 120.500 -0.093 0.000 2.370 504 R HA 0.198 4.538 4.340 -0.000 0.000 0.309 504 R C -0.041 176.146 176.300 -0.188 0.000 1.059 504 R CA 0.287 56.312 56.100 -0.126 0.000 0.981 504 R CB 0.280 30.539 30.300 -0.068 0.000 0.972 504 R HN 0.286 nan 8.270 nan 0.000 0.437 505 K N 2.151 122.340 120.400 -0.353 0.000 2.482 505 K HA 0.285 4.605 4.320 -0.000 0.000 0.251 505 K C -0.674 175.786 176.600 -0.234 0.000 0.936 505 K CA -0.886 55.166 56.287 -0.391 0.000 0.791 505 K CB 2.770 34.835 32.500 -0.725 0.000 1.213 505 K HN 0.161 nan 8.250 nan 0.000 0.428 506 V N 4.796 124.723 119.914 0.023 0.000 2.555 506 V HA 0.147 4.267 4.120 -0.000 0.000 0.286 506 V C -1.582 174.725 176.094 0.356 0.000 1.044 506 V CA -1.174 61.234 62.300 0.180 0.000 1.026 506 V CB 0.715 32.627 31.823 0.149 0.000 0.981 506 V HN 0.678 nan 8.190 nan 0.000 0.480 507 P HA 0.280 nan 4.420 nan 0.000 0.276 507 P C -0.759 176.692 177.300 0.251 0.000 1.252 507 P CA -0.231 63.105 63.100 0.393 0.000 0.802 507 P CB 1.193 33.042 31.700 0.248 0.000 1.035 508 V N 1.861 121.880 119.914 0.176 0.000 2.644 508 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 508 V C 0.596 176.666 176.094 -0.040 0.000 1.053 508 V CA -0.409 61.958 62.300 0.112 0.000 0.987 508 V CB 0.925 32.807 31.823 0.098 0.000 1.006 508 V HN 0.599 nan 8.190 nan 0.000 0.472 509 M N 4.956 124.479 119.600 -0.128 0.000 2.197 509 M HA 0.589 5.069 4.480 -0.000 0.000 0.301 509 M C -1.515 174.638 176.300 -0.245 0.000 0.987 509 M CA -0.334 54.802 55.300 -0.273 0.000 0.921 509 M CB 1.318 33.756 32.600 -0.270 0.000 1.569 509 M HN 0.536 nan 8.290 nan 0.000 0.431 510 I N 5.115 125.510 120.570 -0.291 0.000 2.321 510 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 510 I C -0.120 175.875 176.117 -0.203 0.000 0.998 510 I CA -0.667 60.520 61.300 -0.187 0.000 1.227 510 I CB 0.858 38.753 38.000 -0.175 0.000 1.368 510 I HN 0.629 nan 8.210 nan 0.000 0.466 511 H N 7.094 126.092 119.070 -0.120 0.000 2.481 511 H HA 0.589 5.145 4.556 -0.000 0.000 0.339 511 H C -0.231 174.987 175.328 -0.183 0.000 1.131 511 H CA -0.640 55.306 56.048 -0.172 0.000 1.301 511 H CB 1.712 31.496 29.762 0.038 0.000 1.476 511 H HN 0.447 nan 8.280 nan 0.000 0.529 512 R N 1.210 121.630 120.500 -0.132 0.000 2.736 512 R HA 0.436 4.775 4.340 -0.000 0.000 0.250 512 R C -2.468 173.764 176.300 -0.113 0.000 1.098 512 R CA -0.596 55.449 56.100 -0.091 0.000 0.978 512 R CB 0.793 31.043 30.300 -0.083 0.000 1.263 512 R HN 0.696 nan 8.270 nan 0.000 0.460 513 A N 4.593 127.357 122.820 -0.094 0.000 2.375 513 A HA 0.588 4.908 4.320 -0.000 0.000 0.295 513 A C 0.056 177.556 177.584 -0.140 0.000 1.066 513 A CA -0.665 51.309 52.037 -0.106 0.000 0.722 513 A CB 0.986 19.960 19.000 -0.043 0.000 1.206 513 A HN 0.529 nan 8.150 nan 0.000 0.435 514 I N 1.934 122.385 120.570 -0.198 0.000 2.185 514 I HA -0.081 4.089 4.170 -0.000 0.000 0.235 514 I C 2.290 178.399 176.117 -0.012 0.000 1.069 514 I CA 1.216 62.387 61.300 -0.215 0.000 1.354 514 I CB -0.411 37.419 38.000 -0.283 0.000 1.093 514 I HN 0.759 nan 8.210 nan 0.000 0.411 515 L N -0.520 120.639 121.223 -0.107 0.000 2.201 515 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 515 L C 1.936 178.856 176.870 0.084 0.000 1.105 515 L CA 1.102 55.865 54.840 -0.128 0.000 0.775 515 L CB -1.039 40.662 42.059 -0.598 0.000 0.913 515 L HN 0.628 nan 8.230 nan 0.000 0.440 516 G N -0.486 108.310 108.800 -0.007 0.000 5.005 516 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 516 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 516 G C 0.325 175.219 174.900 -0.010 0.000 1.536 516 G CA 0.155 45.268 45.100 0.022 0.000 1.060 516 G HN 0.413 nan 8.290 nan 0.000 0.683 517 S N -0.110 115.574 115.700 -0.026 0.000 2.619 517 S HA 0.605 5.075 4.470 -0.000 0.000 0.280 517 S C 1.310 175.863 174.600 -0.078 0.000 1.150 517 S CA 0.409 58.597 58.200 -0.020 0.000 0.978 517 S CB 1.218 64.351 63.200 -0.113 0.000 1.041 517 S HN 0.429 nan 8.310 nan 0.000 0.485 518 M N 3.092 122.583 119.600 -0.183 0.000 2.088 518 M HA -0.106 4.374 4.480 -0.000 0.000 0.256 518 M C 2.063 178.213 176.300 -0.251 0.000 1.071 518 M CA 1.958 56.980 55.300 -0.465 0.000 1.097 518 M CB -1.519 30.445 32.600 -1.060 0.000 1.315 518 M HN 0.852 nan 8.290 nan 0.000 0.406 519 E N -0.432 119.770 120.200 0.003 0.000 2.051 519 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 519 E C 2.109 178.700 176.600 -0.015 0.000 0.991 519 E CA 1.223 57.733 56.400 0.184 0.000 0.799 519 E CB -0.816 29.054 29.700 0.283 0.000 0.748 519 E HN 0.544 nan 8.360 nan 0.000 0.449 520 R N 0.148 120.586 120.500 -0.104 0.000 2.082 520 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 520 R C 2.415 178.605 176.300 -0.183 0.000 1.136 520 R CA 1.646 57.599 56.100 -0.246 0.000 0.935 520 R CB -0.570 29.565 30.300 -0.275 0.000 0.842 520 R HN 0.166 nan 8.270 nan 0.000 0.430 521 F N 1.227 121.054 119.950 -0.204 0.000 2.154 521 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 521 F C 2.018 177.766 175.800 -0.086 0.000 1.087 521 F CA 1.482 59.402 58.000 -0.133 0.000 1.274 521 F CB -0.189 38.760 39.000 -0.085 0.000 1.009 521 F HN 0.084 nan 8.300 nan 0.000 0.485 522 I N -0.271 120.391 120.570 0.155 0.000 2.179 522 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 522 I C 2.720 178.847 176.117 0.018 0.000 1.088 522 I CA 1.491 62.855 61.300 0.107 0.000 1.357 522 I CB -1.252 36.819 38.000 0.117 0.000 1.051 522 I HN 0.298 nan 8.210 nan 0.000 0.409 523 G N 1.439 110.150 108.800 -0.149 0.000 2.513 523 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 523 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 523 G C 1.499 176.216 174.900 -0.306 0.000 1.160 523 G CA 0.702 45.550 45.100 -0.419 0.000 0.767 523 G HN 0.211 nan 8.290 nan 0.000 0.571 524 I N 0.962 121.350 120.570 -0.304 0.000 2.179 524 I HA -0.076 4.094 4.170 -0.000 0.000 0.242 524 I C 2.913 178.993 176.117 -0.062 0.000 1.088 524 I CA 0.621 61.767 61.300 -0.256 0.000 1.357 524 I CB -1.294 36.424 38.000 -0.469 0.000 1.051 524 I HN 0.168 nan 8.210 nan 0.000 0.409 525 L N 0.214 121.437 121.223 0.000 0.000 2.012 525 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 525 L C 2.595 179.676 176.870 0.352 0.000 1.073 525 L CA 2.003 57.006 54.840 0.271 0.000 0.748 525 L CB -1.218 40.945 42.059 0.173 0.000 0.891 525 L HN 0.291 nan 8.230 nan 0.000 0.431 526 T N -1.270 113.470 114.554 0.310 0.000 2.652 526 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 526 T C 1.706 176.504 174.700 0.163 0.000 1.039 526 T CA 1.253 63.510 62.100 0.263 0.000 1.153 526 T CB -0.304 68.781 68.868 0.363 0.000 0.863 526 T HN 0.301 nan 8.240 nan 0.000 0.428 527 E N 1.121 121.416 120.200 0.159 0.000 2.035 527 E HA -0.209 4.141 4.350 -0.000 0.000 0.204 527 E C 2.104 178.764 176.600 0.099 0.000 1.025 527 E CA 1.648 58.131 56.400 0.137 0.000 0.835 527 E CB -0.458 29.310 29.700 0.113 0.000 0.764 527 E HN 0.650 nan 8.360 nan 0.000 0.457 528 E N 0.118 120.381 120.200 0.106 0.000 1.928 528 E HA -0.209 4.141 4.350 -0.000 0.000 0.215 528 E C 1.878 178.454 176.600 -0.039 0.000 0.964 528 E CA 1.697 58.111 56.400 0.023 0.000 0.882 528 E CB -0.432 29.302 29.700 0.056 0.000 0.814 528 E HN 0.120 nan 8.360 nan 0.000 0.565 529 F N 0.625 120.552 119.950 -0.038 0.000 2.257 529 F HA -0.160 4.367 4.527 -0.000 0.000 0.302 529 F C 1.517 177.277 175.800 -0.068 0.000 1.056 529 F CA 0.973 58.918 58.000 -0.091 0.000 1.353 529 F CB -1.062 37.819 39.000 -0.199 0.000 1.064 529 F HN 0.319 nan 8.300 nan 0.000 0.520 530 A N 0.061 122.928 122.820 0.079 0.000 2.519 530 A HA 0.127 4.446 4.320 -0.000 0.000 0.297 530 A C 1.575 179.238 177.584 0.132 0.000 1.472 530 A CA 0.986 53.073 52.037 0.084 0.000 0.739 530 A CB -1.809 17.236 19.000 0.075 0.000 1.096 530 A HN 1.799 nan 8.150 nan 0.000 0.414 531 G N -2.353 106.301 108.800 -0.244 0.000 2.179 531 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 531 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 531 G C 0.084 174.598 174.900 -0.643 0.000 0.977 531 G CA 0.623 45.457 45.100 -0.442 0.000 0.641 531 G HN 1.478 nan 8.290 nan 0.000 0.533 532 F N 1.394 121.064 119.950 -0.467 0.000 2.883 532 F HA 0.564 5.091 4.527 -0.000 0.000 0.312 532 F C 0.697 176.378 175.800 -0.200 0.000 1.246 532 F CA -1.780 56.086 58.000 -0.223 0.000 1.238 532 F CB -0.351 38.611 39.000 -0.063 0.000 1.195 532 F HN 0.009 nan 8.300 nan 0.000 0.526 533 F N 1.482 121.376 119.950 -0.093 0.000 2.602 533 F HA 0.160 4.686 4.527 -0.000 0.000 0.367 533 F C -1.600 173.984 175.800 -0.361 0.000 1.126 533 F CA -2.140 55.594 58.000 -0.444 0.000 1.321 533 F CB -0.448 38.268 39.000 -0.474 0.000 1.094 533 F HN 0.074 nan 8.300 nan 0.000 0.594 534 P HA 0.014 nan 4.420 nan 0.000 0.269 534 P C 0.887 178.102 177.300 -0.141 0.000 1.217 534 P CA 0.252 63.273 63.100 -0.132 0.000 0.783 534 P CB 0.461 32.109 31.700 -0.087 0.000 0.898 535 T N 0.973 115.548 114.554 0.036 0.000 2.620 535 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 535 T C 1.441 176.181 174.700 0.066 0.000 1.044 535 T CA 1.953 64.098 62.100 0.076 0.000 1.161 535 T CB -0.835 68.158 68.868 0.209 0.000 0.862 535 T HN 0.643 nan 8.240 nan 0.000 0.438 536 W N 1.098 122.381 121.300 -0.029 0.000 2.350 536 W HA 0.008 4.668 4.660 -0.000 0.000 0.289 536 W C 1.387 177.841 176.519 -0.108 0.000 1.215 536 W CA 0.515 57.828 57.345 -0.054 0.000 1.236 536 W CB -1.158 28.267 29.460 -0.058 0.000 1.130 536 W HN 0.261 nan 8.180 nan 0.000 0.541 537 L N 1.313 121.973 121.223 -0.938 0.000 2.607 537 L HA 0.355 4.694 4.340 -0.000 0.000 0.228 537 L C 1.309 177.828 176.870 -0.585 0.000 1.123 537 L CA -0.166 54.039 54.840 -1.059 0.000 0.890 537 L CB -0.462 40.608 42.059 -1.647 0.000 1.103 537 L HN -0.104 nan 8.230 nan 0.000 0.468 538 A N 0.193 122.820 122.820 -0.321 0.000 2.404 538 A HA 0.291 4.611 4.320 -0.000 0.000 0.273 538 A C -1.629 175.864 177.584 -0.151 0.000 1.144 538 A CA -1.129 50.807 52.037 -0.169 0.000 0.806 538 A CB 0.171 19.125 19.000 -0.077 0.000 1.080 538 A HN 0.020 nan 8.150 nan 0.000 0.509 539 P HA -0.137 nan 4.420 nan 0.000 0.217 539 P C 0.141 177.414 177.300 -0.045 0.000 1.158 539 P CA 1.252 64.296 63.100 -0.094 0.000 0.887 539 P CB 0.147 31.815 31.700 -0.053 0.000 0.792 540 V N -0.681 119.212 119.914 -0.035 0.000 2.540 540 V HA 0.156 4.276 4.120 -0.000 0.000 0.302 540 V C 0.891 176.968 176.094 -0.028 0.000 1.035 540 V CA -0.195 62.086 62.300 -0.031 0.000 0.873 540 V CB 1.711 33.508 31.823 -0.043 0.000 0.992 540 V HN -0.038 nan 8.190 nan 0.000 0.428 541 Q N 2.491 122.288 119.800 -0.004 0.000 2.324 541 Q HA 0.272 4.612 4.340 -0.000 0.000 0.207 541 Q C -0.191 175.855 176.000 0.078 0.000 0.928 541 Q CA 0.678 56.504 55.803 0.039 0.000 0.890 541 Q CB 1.122 29.902 28.738 0.070 0.000 1.001 541 Q HN 0.594 nan 8.270 nan 0.000 0.517 542 V N 0.094 120.030 119.914 0.038 0.000 3.130 542 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 542 V C -0.928 175.139 176.094 -0.046 0.000 1.158 542 V CA -0.898 61.429 62.300 0.044 0.000 1.029 542 V CB 2.606 34.459 31.823 0.051 0.000 1.057 542 V HN -0.180 nan 8.190 nan 0.000 0.436 543 V N 3.127 123.003 119.914 -0.062 0.000 2.668 543 V HA 0.539 4.658 4.120 -0.000 0.000 0.304 543 V C -0.866 175.189 176.094 -0.065 0.000 1.071 543 V CA -0.277 61.934 62.300 -0.147 0.000 0.894 543 V CB 1.923 33.532 31.823 -0.357 0.000 1.008 543 V HN 0.675 nan 8.190 nan 0.000 0.425 544 I N 6.218 126.753 120.570 -0.058 0.000 2.378 544 I HA 0.628 4.798 4.170 -0.000 0.000 0.291 544 I C -0.214 175.897 176.117 -0.010 0.000 0.992 544 I CA -0.439 60.841 61.300 -0.034 0.000 1.154 544 I CB 1.668 39.629 38.000 -0.066 0.000 1.315 544 I HN 0.636 nan 8.210 nan 0.000 0.448 545 M N 5.074 124.686 119.600 0.021 0.000 2.518 545 M HA 0.547 5.027 4.480 -0.000 0.000 0.300 545 M C -1.443 174.886 176.300 0.048 0.000 1.175 545 M CA -0.837 54.489 55.300 0.043 0.000 0.890 545 M CB 2.314 34.962 32.600 0.080 0.000 1.710 545 M HN 0.432 nan 8.290 nan 0.000 0.453 546 N N 2.467 121.196 118.700 0.048 0.000 2.495 546 N HA 0.428 5.167 4.740 -0.000 0.000 0.280 546 N C 0.044 175.587 175.510 0.056 0.000 1.168 546 N CA -0.623 52.464 53.050 0.061 0.000 0.978 546 N CB 2.004 40.525 38.487 0.057 0.000 1.191 546 N HN 0.962 nan 8.380 nan 0.000 0.497 547 I N -0.947 119.659 120.570 0.059 0.000 2.585 547 I HA -0.048 4.121 4.170 -0.000 0.000 0.254 547 I C 1.240 177.383 176.117 0.043 0.000 1.129 547 I CA 0.817 62.148 61.300 0.052 0.000 1.455 547 I CB 0.058 38.088 38.000 0.051 0.000 1.111 547 I HN 0.647 nan 8.210 nan 0.000 0.433 548 T N -1.165 113.414 114.554 0.042 0.000 2.887 548 T HA 0.196 4.545 4.350 -0.000 0.000 0.292 548 T C -0.377 174.344 174.700 0.035 0.000 1.087 548 T CA -0.575 61.546 62.100 0.035 0.000 1.009 548 T CB 1.562 70.448 68.868 0.030 0.000 1.203 548 T HN -0.055 nan 8.240 nan 0.000 0.518 549 D N 0.991 121.408 120.400 0.028 0.000 2.390 549 D HA 0.091 4.731 4.640 -0.000 0.000 0.235 549 D C 1.473 177.791 176.300 0.030 0.000 1.040 549 D CA 0.626 54.642 54.000 0.026 0.000 0.923 549 D CB 0.112 40.925 40.800 0.020 0.000 0.886 549 D HN 0.315 nan 8.370 nan 0.000 0.532 550 S N 0.587 116.307 115.700 0.033 0.000 2.294 550 S HA -0.102 4.368 4.470 -0.000 0.000 0.203 550 S C 1.573 176.204 174.600 0.052 0.000 1.022 550 S CA 0.349 58.569 58.200 0.034 0.000 0.955 550 S CB -0.267 62.949 63.200 0.026 0.000 0.943 550 S HN 0.165 nan 8.310 nan 0.000 0.472 551 Q N 2.438 122.279 119.800 0.068 0.000 2.576 551 Q HA -0.007 4.333 4.340 -0.000 0.000 0.218 551 Q C 1.890 177.971 176.000 0.135 0.000 0.983 551 Q CA 0.843 56.721 55.803 0.125 0.000 0.920 551 Q CB -0.914 27.918 28.738 0.156 0.000 0.973 551 Q HN 0.639 nan 8.270 nan 0.000 0.528 552 S N 0.264 116.012 115.700 0.081 0.000 2.402 552 S HA -0.309 4.161 4.470 -0.000 0.000 0.233 552 S C 1.860 176.494 174.600 0.057 0.000 1.030 552 S CA 1.383 59.617 58.200 0.057 0.000 1.003 552 S CB -0.166 63.057 63.200 0.038 0.000 0.813 552 S HN 0.582 nan 8.310 nan 0.000 0.477 553 E N -0.095 120.151 120.200 0.076 0.000 2.112 553 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 553 E C 1.865 178.528 176.600 0.103 0.000 0.979 553 E CA 0.722 57.165 56.400 0.072 0.000 0.814 553 E CB -0.296 29.446 29.700 0.070 0.000 0.762 553 E HN 0.694 nan 8.360 nan 0.000 0.460 554 Y N 0.706 121.010 120.300 0.006 0.000 2.497 554 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 554 Y C 1.663 177.566 175.900 0.006 0.000 1.137 554 Y CA 0.741 58.845 58.100 0.006 0.000 1.285 554 Y CB 0.028 38.492 38.460 0.007 0.000 0.991 554 Y HN -0.089 nan 8.280 nan 0.000 0.556 555 V N 0.292 120.165 119.914 -0.069 0.000 2.379 555 V HA -0.251 3.868 4.120 -0.000 0.000 0.243 555 V C 1.880 177.901 176.094 -0.120 0.000 1.035 555 V CA 2.074 64.288 62.300 -0.142 0.000 1.035 555 V CB -0.609 31.191 31.823 -0.040 0.000 0.673 555 V HN 0.415 nan 8.190 nan 0.000 0.457 556 N N 0.012 118.678 118.700 -0.056 0.000 2.149 556 N HA -0.255 4.484 4.740 -0.000 0.000 0.188 556 N C 1.817 177.293 175.510 -0.057 0.000 1.019 556 N CA 1.339 54.365 53.050 -0.041 0.000 0.857 556 N CB -0.066 38.414 38.487 -0.012 0.000 0.997 556 N HN 0.519 nan 8.380 nan 0.000 0.426 557 E N 1.228 121.388 120.200 -0.065 0.000 2.035 557 E HA -0.199 4.151 4.350 -0.000 0.000 0.204 557 E C 1.695 178.226 176.600 -0.116 0.000 1.025 557 E CA 1.352 57.712 56.400 -0.067 0.000 0.835 557 E CB -0.255 29.418 29.700 -0.045 0.000 0.764 557 E HN 0.140 nan 8.360 nan 0.000 0.457 558 L N 0.582 121.669 121.223 -0.227 0.000 2.027 558 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 558 L C 2.749 179.543 176.870 -0.126 0.000 1.074 558 L CA 2.300 57.014 54.840 -0.210 0.000 0.745 558 L CB -1.479 40.382 42.059 -0.331 0.000 0.898 558 L HN 0.470 nan 8.230 nan 0.000 0.433 559 T N -3.365 111.121 114.554 -0.114 0.000 2.778 559 T HA -0.316 4.033 4.350 -0.000 0.000 0.269 559 T C 1.801 176.469 174.700 -0.052 0.000 1.050 559 T CA 1.541 63.597 62.100 -0.073 0.000 1.137 559 T CB -0.304 68.528 68.868 -0.060 0.000 0.860 559 T HN 0.244 nan 8.240 nan 0.000 0.468 560 Q N 1.869 121.638 119.800 -0.052 0.000 1.941 560 Q HA 0.035 4.375 4.340 -0.000 0.000 0.201 560 Q C 2.381 178.363 176.000 -0.030 0.000 0.982 560 Q CA 1.869 57.652 55.803 -0.033 0.000 0.839 560 Q CB -0.618 28.104 28.738 -0.027 0.000 0.904 560 Q HN 0.575 nan 8.270 nan 0.000 0.427 561 K N -0.675 119.703 120.400 -0.036 0.000 2.144 561 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 561 K C 1.847 178.430 176.600 -0.027 0.000 1.047 561 K CA 1.557 57.826 56.287 -0.029 0.000 0.927 561 K CB -0.198 32.281 32.500 -0.035 0.000 0.716 561 K HN 0.199 nan 8.250 nan 0.000 0.454 562 L N 0.029 121.230 121.223 -0.036 0.000 2.179 562 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 562 L C 2.381 179.241 176.870 -0.017 0.000 1.096 562 L CA 1.350 56.172 54.840 -0.029 0.000 0.779 562 L CB -0.636 41.400 42.059 -0.038 0.000 0.922 562 L HN 0.095 nan 8.230 nan 0.000 0.443 563 S N -0.456 115.233 115.700 -0.017 0.000 2.383 563 S HA -0.129 4.340 4.470 -0.000 0.000 0.227 563 S C 1.803 176.401 174.600 -0.004 0.000 1.026 563 S CA 1.219 59.413 58.200 -0.009 0.000 0.981 563 S CB -0.201 62.993 63.200 -0.010 0.000 0.818 563 S HN 0.521 nan 8.310 nan 0.000 0.472 564 N N 1.861 120.557 118.700 -0.006 0.000 2.270 564 N HA 0.062 4.801 4.740 -0.000 0.000 0.181 564 N C 1.744 177.253 175.510 -0.001 0.000 1.016 564 N CA 1.057 54.105 53.050 -0.003 0.000 0.870 564 N CB -0.670 37.815 38.487 -0.004 0.000 0.979 564 N HN 0.475 nan 8.380 nan 0.000 0.431 565 A N 0.622 123.439 122.820 -0.004 0.000 2.178 565 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 565 A C 1.495 179.082 177.584 0.005 0.000 1.157 565 A CA 1.185 53.221 52.037 -0.002 0.000 0.689 565 A CB -0.646 18.349 19.000 -0.007 0.000 0.787 565 A HN 0.376 nan 8.150 nan 0.000 0.465 566 G N -1.302 107.502 108.800 0.007 0.000 2.204 566 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 566 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 566 G C -0.117 174.795 174.900 0.020 0.000 1.062 566 G CA 0.195 45.303 45.100 0.014 0.000 0.798 566 G HN 0.477 nan 8.290 nan 0.000 0.496 567 I N 0.338 120.917 120.570 0.014 0.000 2.378 567 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 567 I C 1.045 177.171 176.117 0.015 0.000 0.992 567 I CA -0.978 60.334 61.300 0.020 0.000 1.154 567 I CB 1.264 39.272 38.000 0.014 0.000 1.315 567 I HN 0.011 nan 8.210 nan 0.000 0.448 568 R N 5.103 125.615 120.500 0.020 0.000 2.540 568 R HA 0.180 4.520 4.340 -0.000 0.000 0.317 568 R C -0.527 175.774 176.300 0.001 0.000 1.233 568 R CA 0.035 56.141 56.100 0.009 0.000 1.003 568 R CB 0.136 30.439 30.300 0.006 0.000 1.034 568 R HN 0.374 nan 8.270 nan 0.000 0.483 569 V N 2.615 122.524 119.914 -0.009 0.000 2.960 569 V HA 0.551 4.671 4.120 -0.000 0.000 0.315 569 V C -0.934 175.139 176.094 -0.034 0.000 1.087 569 V CA -0.747 61.539 62.300 -0.023 0.000 0.982 569 V CB 2.282 34.090 31.823 -0.024 0.000 1.039 569 V HN 0.587 nan 8.190 nan 0.000 0.437 570 K N 2.956 123.322 120.400 -0.055 0.000 2.532 570 K HA 0.760 5.080 4.320 -0.000 0.000 0.265 570 K C -1.325 175.237 176.600 -0.064 0.000 0.948 570 K CA -0.577 55.676 56.287 -0.056 0.000 0.842 570 K CB 2.356 34.818 32.500 -0.062 0.000 1.392 570 K HN 0.860 nan 8.250 nan 0.000 0.436 571 A N 1.295 124.090 122.820 -0.041 0.000 2.303 571 A HA 0.288 4.608 4.320 -0.000 0.000 0.320 571 A C -0.839 176.742 177.584 -0.005 0.000 1.192 571 A CA -0.392 51.627 52.037 -0.030 0.000 0.821 571 A CB 0.619 19.603 19.000 -0.027 0.000 1.188 571 A HN 0.610 nan 8.150 nan 0.000 0.492 572 D N 3.396 123.808 120.400 0.021 0.000 2.518 572 D HA 0.289 4.929 4.640 -0.000 0.000 0.230 572 D C 0.511 176.829 176.300 0.031 0.000 1.138 572 D CA -0.112 53.925 54.000 0.061 0.000 0.964 572 D CB 0.285 41.202 40.800 0.196 0.000 1.011 572 D HN 0.491 nan 8.370 nan 0.000 0.517 573 L N 1.839 123.069 121.223 0.012 0.000 2.558 573 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 573 L C 1.398 178.267 176.870 -0.002 0.000 1.128 573 L CA -0.110 54.735 54.840 0.008 0.000 0.868 573 L CB -0.068 41.996 42.059 0.007 0.000 1.006 573 L HN 0.087 nan 8.230 nan 0.000 0.454 574 R N 1.135 121.624 120.500 -0.018 0.000 2.595 574 R HA -0.206 4.134 4.340 -0.000 0.000 0.269 574 R C 0.499 176.779 176.300 -0.033 0.000 0.977 574 R CA 0.237 56.313 56.100 -0.040 0.000 1.093 574 R CB -0.091 30.156 30.300 -0.089 0.000 0.904 574 R HN 0.040 nan 8.270 nan 0.000 0.425 575 N N 1.692 120.376 118.700 -0.027 0.000 2.739 575 N HA 0.007 4.747 4.740 -0.000 0.000 0.266 575 N C -1.236 174.268 175.510 -0.009 0.000 1.168 575 N CA 0.257 53.301 53.050 -0.009 0.000 1.055 575 N CB 0.337 38.824 38.487 -0.000 0.000 1.393 575 N HN 0.380 nan 8.380 nan 0.000 0.514 576 E N 0.712 120.907 120.200 -0.009 0.000 2.413 576 E HA 0.344 4.693 4.350 -0.000 0.000 0.277 576 E C -1.193 175.441 176.600 0.057 0.000 0.958 576 E CA -0.765 55.645 56.400 0.016 0.000 0.779 576 E CB 1.070 30.708 29.700 -0.103 0.000 1.278 576 E HN 0.179 nan 8.360 nan 0.000 0.456 577 K N 2.389 122.862 120.400 0.122 0.000 2.412 577 K HA 0.149 4.469 4.320 -0.000 0.000 0.281 577 K C 1.230 177.902 176.600 0.119 0.000 1.027 577 K CA 0.136 56.491 56.287 0.113 0.000 0.989 577 K CB 0.429 33.001 32.500 0.120 0.000 0.935 577 K HN 0.570 nan 8.250 nan 0.000 0.475 578 I N 3.180 123.801 120.570 0.084 0.000 2.236 578 I HA -0.277 3.893 4.170 -0.000 0.000 0.249 578 I C 1.764 177.944 176.117 0.104 0.000 1.102 578 I CA 2.027 63.376 61.300 0.082 0.000 1.365 578 I CB -0.169 37.873 38.000 0.069 0.000 1.051 578 I HN 0.903 nan 8.210 nan 0.000 0.420 579 G N 0.530 109.391 108.800 0.103 0.000 2.442 579 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 579 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 579 G C 1.495 176.487 174.900 0.153 0.000 1.141 579 G CA 0.832 45.990 45.100 0.098 0.000 0.763 579 G HN 0.453 nan 8.290 nan 0.000 0.554 580 F N 1.944 121.885 119.950 -0.015 0.000 2.075 580 F HA 0.024 4.550 4.527 -0.000 0.000 0.297 580 F C 2.587 178.343 175.800 -0.073 0.000 1.113 580 F CA 1.408 59.385 58.000 -0.038 0.000 1.218 580 F CB -0.712 38.265 39.000 -0.039 0.000 0.984 580 F HN 0.104 nan 8.300 nan 0.000 0.472 581 K N 0.153 120.636 120.400 0.139 0.000 2.015 581 K HA -0.227 4.093 4.320 -0.000 0.000 0.216 581 K C 1.960 178.556 176.600 -0.007 0.000 1.052 581 K CA 2.149 58.382 56.287 -0.091 0.000 0.937 581 K CB -0.551 31.944 32.500 -0.009 0.000 0.719 581 K HN 0.227 nan 8.250 nan 0.000 0.446 582 I N 1.303 121.935 120.570 0.103 0.000 2.248 582 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 582 I C 2.413 178.594 176.117 0.106 0.000 1.107 582 I CA 1.448 62.821 61.300 0.121 0.000 1.373 582 I CB -1.252 36.810 38.000 0.104 0.000 1.055 582 I HN 0.284 nan 8.210 nan 0.000 0.418 583 R N 1.238 121.808 120.500 0.117 0.000 2.107 583 R HA -0.213 4.126 4.340 -0.000 0.000 0.223 583 R C 2.219 178.575 176.300 0.093 0.000 1.138 583 R CA 2.001 58.164 56.100 0.104 0.000 0.900 583 R CB -0.580 29.783 30.300 0.105 0.000 0.814 583 R HN 0.335 nan 8.270 nan 0.000 0.437 584 E N -0.517 119.759 120.200 0.128 0.000 2.149 584 E HA -0.293 4.056 4.350 -0.000 0.000 0.215 584 E C 1.914 178.501 176.600 -0.021 0.000 1.055 584 E CA 2.335 58.753 56.400 0.031 0.000 0.870 584 E CB -0.233 29.398 29.700 -0.115 0.000 0.764 584 E HN 0.577 nan 8.360 nan 0.000 0.463 585 H N -1.656 117.443 119.070 0.047 0.000 2.457 585 H HA -0.027 4.529 4.556 -0.000 0.000 0.294 585 H C 2.167 177.491 175.328 -0.007 0.000 1.064 585 H CA 1.206 57.260 56.048 0.011 0.000 1.330 585 H CB 0.144 29.911 29.762 0.008 0.000 1.395 585 H HN 0.142 nan 8.280 nan 0.000 0.541 586 T N 1.459 116.085 114.554 0.119 0.000 2.737 586 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 586 T C 1.906 176.614 174.700 0.013 0.000 1.038 586 T CA 1.202 63.338 62.100 0.061 0.000 1.144 586 T CB -0.187 68.727 68.868 0.077 0.000 0.866 586 T HN 0.367 nan 8.240 nan 0.000 0.434 587 L N -0.616 120.626 121.223 0.032 0.000 2.610 587 L HA 0.374 4.714 4.340 -0.000 0.000 0.232 587 L C 2.253 179.110 176.870 -0.021 0.000 1.149 587 L CA 0.687 55.535 54.840 0.013 0.000 0.872 587 L CB -0.403 41.678 42.059 0.035 0.000 0.992 587 L HN -0.050 nan 8.230 nan 0.000 0.447 588 R N 0.502 120.996 120.500 -0.009 0.000 2.223 588 R HA 0.096 4.436 4.340 -0.000 0.000 0.198 588 R C 0.497 176.743 176.300 -0.091 0.000 0.984 588 R CA 0.193 56.291 56.100 -0.002 0.000 1.018 588 R CB 0.251 30.606 30.300 0.091 0.000 0.945 588 R HN 0.219 nan 8.270 nan 0.000 0.479 589 R N -1.709 118.683 120.500 -0.180 0.000 3.763 589 R HA -0.103 4.237 4.340 -0.000 0.000 0.449 589 R C -0.740 175.420 176.300 -0.234 0.000 1.030 589 R CA 0.781 56.654 56.100 -0.377 0.000 1.126 589 R CB -3.312 26.640 30.300 -0.579 0.000 1.786 589 R HN 0.136 nan 8.270 nan 0.000 0.522 590 V N 2.516 122.361 119.914 -0.115 0.000 2.506 590 V HA -0.046 4.073 4.120 -0.000 0.000 0.296 590 V C -0.679 175.332 176.094 -0.137 0.000 1.004 590 V CA -0.200 62.043 62.300 -0.096 0.000 1.150 590 V CB 0.469 32.246 31.823 -0.077 0.000 0.911 590 V HN 0.013 nan 8.190 nan 0.000 0.476 591 P HA -0.127 nan 4.420 nan 0.000 0.218 591 P C -0.395 176.474 177.300 -0.719 0.000 1.146 591 P CA 1.624 64.475 63.100 -0.415 0.000 0.820 591 P CB 0.044 31.543 31.700 -0.334 0.000 0.778 592 Y N -2.730 117.573 120.300 0.005 0.000 2.513 592 Y HA 0.494 5.043 4.550 -0.000 0.000 0.340 592 Y C -0.035 175.861 175.900 -0.006 0.000 1.055 592 Y CA -0.909 57.197 58.100 0.010 0.000 1.020 592 Y CB 1.334 39.800 38.460 0.010 0.000 1.301 592 Y HN -0.328 nan 8.280 nan 0.000 0.453 593 M N 4.444 124.162 119.600 0.196 0.000 2.326 593 M HA 0.598 5.078 4.480 -0.000 0.000 0.306 593 M C -1.558 174.805 176.300 0.104 0.000 1.054 593 M CA -0.521 54.846 55.300 0.112 0.000 0.922 593 M CB 2.282 34.947 32.600 0.110 0.000 1.632 593 M HN 0.406 nan 8.290 nan 0.000 0.436 594 L N 3.362 124.623 121.223 0.063 0.000 2.319 594 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 594 L C -0.800 176.099 176.870 0.048 0.000 1.005 594 L CA -0.929 53.938 54.840 0.045 0.000 0.828 594 L CB 1.829 43.892 42.059 0.007 0.000 1.227 594 L HN 0.412 nan 8.230 nan 0.000 0.415 595 V N 2.250 122.202 119.914 0.062 0.000 2.407 595 V HA 0.252 4.372 4.120 -0.000 0.000 0.278 595 V C -0.289 175.854 176.094 0.083 0.000 1.037 595 V CA -0.279 62.063 62.300 0.070 0.000 0.900 595 V CB 1.492 33.358 31.823 0.072 0.000 0.983 595 V HN 0.825 nan 8.190 nan 0.000 0.459 596 C N 5.178 124.535 119.300 0.095 0.000 2.335 596 C HA 0.763 5.223 4.460 -0.000 0.000 0.318 596 C C 0.881 175.956 174.990 0.141 0.000 1.150 596 C CA -0.689 58.424 59.018 0.159 0.000 1.466 596 C CB -0.068 27.781 27.740 0.183 0.000 2.024 596 C HN 1.056 nan 8.230 nan 0.000 0.429 597 G N 1.854 110.721 108.800 0.112 0.000 2.601 597 G HA2 0.344 4.303 3.960 -0.000 0.000 0.317 597 G HA3 0.344 4.303 3.960 -0.000 0.000 0.317 597 G C 0.479 175.408 174.900 0.048 0.000 1.246 597 G CA -0.181 44.963 45.100 0.073 0.000 1.012 597 G HN 0.590 nan 8.290 nan 0.000 0.494 598 D N -0.378 120.035 120.400 0.022 0.000 2.116 598 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 598 D C 2.072 178.353 176.300 -0.032 0.000 0.998 598 D CA 1.233 55.226 54.000 -0.012 0.000 0.836 598 D CB 0.073 40.869 40.800 -0.007 0.000 0.951 598 D HN 0.485 nan 8.370 nan 0.000 0.449 599 K N 0.697 121.092 120.400 -0.009 0.000 2.032 599 K HA -0.248 4.072 4.320 -0.000 0.000 0.218 599 K C 1.922 178.507 176.600 -0.025 0.000 1.054 599 K CA 1.732 58.013 56.287 -0.011 0.000 0.941 599 K CB 0.049 32.554 32.500 0.009 0.000 0.720 599 K HN -0.059 nan 8.250 nan 0.000 0.449 600 E N 0.069 120.271 120.200 0.004 0.000 2.204 600 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 600 E C 1.826 178.338 176.600 -0.147 0.000 0.989 600 E CA 0.813 57.228 56.400 0.024 0.000 0.824 600 E CB 0.006 29.798 29.700 0.153 0.000 0.756 600 E HN 0.134 nan 8.360 nan 0.000 0.477 601 V N 1.946 121.674 119.914 -0.311 0.000 2.343 601 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 601 V C 1.192 176.979 176.094 -0.511 0.000 1.051 601 V CA 1.684 63.518 62.300 -0.776 0.000 1.036 601 V CB -0.565 30.982 31.823 -0.460 0.000 0.654 601 V HN 0.350 nan 8.190 nan 0.000 0.451 602 E N -0.204 119.845 120.200 -0.251 0.000 2.364 602 E HA 0.309 4.659 4.350 -0.000 0.000 0.270 602 E C 0.345 176.883 176.600 -0.104 0.000 1.398 602 E CA 0.175 56.483 56.400 -0.154 0.000 1.721 602 E CB 0.738 30.380 29.700 -0.097 0.000 1.525 602 E HN 0.516 nan 8.360 nan 0.000 0.446 603 S N -1.003 114.630 115.700 -0.111 0.000 2.364 603 S HA 0.260 4.730 4.470 -0.000 0.000 0.274 603 S C 1.338 175.937 174.600 -0.002 0.000 1.016 603 S CA -0.072 58.104 58.200 -0.039 0.000 1.332 603 S CB 0.873 64.063 63.200 -0.015 0.000 1.056 603 S HN 0.484 nan 8.310 nan 0.000 0.525 604 G N 2.344 111.144 108.800 0.001 0.000 2.189 604 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 604 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 604 G C 0.011 175.020 174.900 0.181 0.000 0.975 604 G CA 0.767 45.950 45.100 0.138 0.000 0.644 604 G HN 0.358 nan 8.290 nan 0.000 0.537 605 K N -0.136 120.343 120.400 0.132 0.000 2.090 605 K HA 0.703 5.023 4.320 -0.000 0.000 0.250 605 K C 0.231 176.923 176.600 0.153 0.000 1.004 605 K CA -0.442 55.910 56.287 0.107 0.000 0.919 605 K CB 1.964 34.502 32.500 0.063 0.000 1.045 605 K HN 0.398 nan 8.250 nan 0.000 0.471 606 V N 0.021 119.991 119.914 0.094 0.000 2.577 606 V HA 0.370 4.490 4.120 -0.000 0.000 0.303 606 V C -0.278 175.852 176.094 0.059 0.000 1.042 606 V CA -1.503 60.847 62.300 0.082 0.000 0.872 606 V CB 1.567 33.407 31.823 0.029 0.000 0.998 606 V HN 0.783 nan 8.190 nan 0.000 0.423 607 A N 4.375 127.236 122.820 0.068 0.000 2.475 607 A HA 0.554 4.874 4.320 -0.000 0.000 0.293 607 A C 0.000 177.618 177.584 0.057 0.000 1.252 607 A CA 0.003 52.075 52.037 0.060 0.000 0.920 607 A CB -0.267 18.772 19.000 0.065 0.000 1.125 607 A HN 0.799 nan 8.150 nan 0.000 0.528 608 V N 3.495 123.440 119.914 0.050 0.000 2.644 608 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 608 V C 0.308 176.459 176.094 0.094 0.000 1.053 608 V CA -0.262 62.074 62.300 0.060 0.000 0.987 608 V CB 1.338 33.175 31.823 0.024 0.000 1.006 608 V HN 1.111 nan 8.190 nan 0.000 0.472 609 R N 1.329 121.915 120.500 0.144 0.000 2.603 609 R HA 0.377 4.717 4.340 -0.000 0.000 0.280 609 R C -0.633 175.785 176.300 0.196 0.000 1.185 609 R CA -0.165 56.024 56.100 0.148 0.000 1.039 609 R CB 0.612 30.977 30.300 0.108 0.000 1.247 609 R HN 0.649 nan 8.270 nan 0.000 0.413 610 T N 1.392 116.063 114.554 0.194 0.000 2.791 610 T HA 0.062 4.412 4.350 -0.000 0.000 0.323 610 T C 1.232 175.957 174.700 0.042 0.000 1.082 610 T CA 0.428 62.589 62.100 0.101 0.000 1.084 610 T CB 0.508 69.425 68.868 0.081 0.000 0.992 610 T HN 0.787 nan 8.240 nan 0.000 0.547 611 R N 2.040 122.521 120.500 -0.032 0.000 2.115 611 R HA 0.031 4.370 4.340 -0.000 0.000 0.230 611 R C 2.010 178.365 176.300 0.092 0.000 1.111 611 R CA 0.561 56.673 56.100 0.020 0.000 0.976 611 R CB -0.192 30.089 30.300 -0.032 0.000 0.870 611 R HN 0.440 nan 8.270 nan 0.000 0.445 612 R N 0.464 121.022 120.500 0.096 0.000 2.241 612 R HA -0.014 4.325 4.340 -0.000 0.000 0.224 612 R C 1.426 177.771 176.300 0.075 0.000 1.101 612 R CA 1.223 57.383 56.100 0.101 0.000 0.995 612 R CB -0.290 30.051 30.300 0.068 0.000 0.870 612 R HN 0.718 nan 8.270 nan 0.000 0.463 613 G N 0.552 109.396 108.800 0.073 0.000 2.339 613 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.209 613 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.209 613 G C 0.205 175.145 174.900 0.066 0.000 1.015 613 G CA 0.026 45.166 45.100 0.067 0.000 0.635 613 G HN 0.319 nan 8.290 nan 0.000 0.499 614 K N 1.904 122.343 120.400 0.066 0.000 2.258 614 K HA 0.125 4.445 4.320 -0.000 0.000 0.266 614 K C -0.033 176.615 176.600 0.079 0.000 1.204 614 K CA 0.526 56.853 56.287 0.068 0.000 1.206 614 K CB -0.348 32.194 32.500 0.070 0.000 0.854 614 K HN 0.371 nan 8.250 nan 0.000 0.453 615 D N 4.531 124.972 120.400 0.068 0.000 2.389 615 D HA -0.076 4.564 4.640 -0.000 0.000 0.263 615 D C 0.689 177.030 176.300 0.068 0.000 1.255 615 D CA 0.119 54.160 54.000 0.069 0.000 0.914 615 D CB 0.519 41.353 40.800 0.056 0.000 1.116 615 D HN 0.530 nan 8.370 nan 0.000 0.502 616 L N 3.709 124.980 121.223 0.079 0.000 2.612 616 L HA 0.263 4.603 4.340 -0.000 0.000 0.230 616 L C 1.291 178.191 176.870 0.049 0.000 1.140 616 L CA 0.114 54.995 54.840 0.068 0.000 0.896 616 L CB -1.073 41.034 42.059 0.080 0.000 1.065 616 L HN 0.754 nan 8.230 nan 0.000 0.447 617 G N 0.777 109.606 108.800 0.048 0.000 2.915 617 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 617 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 617 G C 0.181 175.102 174.900 0.036 0.000 1.414 617 G CA -0.108 45.016 45.100 0.040 0.000 1.053 617 G HN 0.442 nan 8.290 nan 0.000 0.598 618 S N 1.598 117.320 115.700 0.037 0.000 2.558 618 S HA 0.475 4.945 4.470 -0.000 0.000 0.291 618 S C 0.547 175.164 174.600 0.029 0.000 1.306 618 S CA 1.137 59.360 58.200 0.038 0.000 1.056 618 S CB 0.598 63.824 63.200 0.043 0.000 0.836 618 S HN 2.054 nan 8.310 nan 0.000 0.504 619 M N 0.025 119.641 119.600 0.026 0.000 2.644 619 M HA 0.512 4.992 4.480 -0.000 0.000 0.273 619 M C -1.041 175.270 176.300 0.020 0.000 1.253 619 M CA -0.972 54.338 55.300 0.017 0.000 0.852 619 M CB 1.306 33.908 32.600 0.004 0.000 1.708 619 M HN 0.523 nan 8.290 nan 0.000 0.471 620 D N 1.231 121.641 120.400 0.016 0.000 2.571 620 D HA 0.029 4.669 4.640 -0.000 0.000 0.231 620 D C 0.782 177.088 176.300 0.010 0.000 1.133 620 D CA 0.313 54.324 54.000 0.019 0.000 0.862 620 D CB 1.452 42.260 40.800 0.012 0.000 1.179 620 D HN 0.499 nan 8.370 nan 0.000 0.474 621 V N 4.876 124.802 119.914 0.020 0.000 2.214 621 V HA -0.308 3.811 4.120 -0.000 0.000 0.245 621 V C 2.221 178.307 176.094 -0.013 0.000 1.047 621 V CA 1.756 64.058 62.300 0.003 0.000 0.998 621 V CB -0.556 31.275 31.823 0.013 0.000 0.633 621 V HN 0.634 nan 8.190 nan 0.000 0.446 622 N N 0.024 118.721 118.700 -0.004 0.000 2.091 622 N HA -0.282 4.457 4.740 -0.000 0.000 0.193 622 N C 1.846 177.346 175.510 -0.016 0.000 1.021 622 N CA 1.994 55.039 53.050 -0.009 0.000 0.862 622 N CB -0.551 37.935 38.487 -0.001 0.000 1.018 622 N HN 0.685 nan 8.380 nan 0.000 0.429 623 E N 1.047 121.239 120.200 -0.013 0.000 2.065 623 E HA -0.213 4.137 4.350 -0.000 0.000 0.201 623 E C 2.043 178.619 176.600 -0.040 0.000 1.016 623 E CA 2.288 58.676 56.400 -0.019 0.000 0.818 623 E CB 0.011 29.703 29.700 -0.013 0.000 0.749 623 E HN 0.277 nan 8.360 nan 0.000 0.453 624 V N -0.491 119.391 119.914 -0.054 0.000 2.295 624 V HA -0.244 3.875 4.120 -0.000 0.000 0.246 624 V C 2.328 178.364 176.094 -0.095 0.000 1.049 624 V CA 1.788 64.029 62.300 -0.098 0.000 1.024 624 V CB -0.725 31.034 31.823 -0.107 0.000 0.648 624 V HN 0.262 nan 8.190 nan 0.000 0.447 625 I N 0.866 121.399 120.570 -0.061 0.000 2.045 625 I HA -0.268 3.902 4.170 -0.000 0.000 0.233 625 I C 2.927 179.024 176.117 -0.033 0.000 1.048 625 I CA 2.567 63.841 61.300 -0.045 0.000 1.313 625 I CB -0.790 37.193 38.000 -0.029 0.000 1.043 625 I HN 0.346 nan 8.210 nan 0.000 0.393 626 E N 0.945 121.131 120.200 -0.023 0.000 2.136 626 E HA -0.310 4.040 4.350 -0.000 0.000 0.202 626 E C 2.124 178.715 176.600 -0.015 0.000 1.019 626 E CA 1.671 58.062 56.400 -0.014 0.000 0.819 626 E CB -0.237 29.457 29.700 -0.010 0.000 0.739 626 E HN 0.480 nan 8.360 nan 0.000 0.458 627 K N 0.402 120.783 120.400 -0.030 0.000 2.062 627 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 627 K C 2.269 178.851 176.600 -0.030 0.000 1.051 627 K CA 0.840 57.108 56.287 -0.032 0.000 0.941 627 K CB -0.089 32.377 32.500 -0.056 0.000 0.719 627 K HN 0.099 nan 8.250 nan 0.000 0.440 628 L N 1.360 122.548 121.223 -0.059 0.000 2.017 628 L HA -0.240 4.099 4.340 -0.000 0.000 0.208 628 L C 2.589 179.476 176.870 0.029 0.000 1.073 628 L CA 1.400 56.222 54.840 -0.030 0.000 0.745 628 L CB -0.565 41.461 42.059 -0.056 0.000 0.894 628 L HN 0.254 nan 8.230 nan 0.000 0.432 629 Q N -0.403 119.406 119.800 0.015 0.000 2.077 629 Q HA -0.321 4.019 4.340 -0.000 0.000 0.206 629 Q C 2.151 178.169 176.000 0.031 0.000 0.989 629 Q CA 1.879 57.698 55.803 0.026 0.000 0.853 629 Q CB -0.355 28.390 28.738 0.012 0.000 0.907 629 Q HN 0.392 nan 8.270 nan 0.000 0.418 630 Q N 1.507 121.321 119.800 0.023 0.000 2.045 630 Q HA -0.229 4.110 4.340 -0.000 0.000 0.206 630 Q C 1.729 177.755 176.000 0.043 0.000 0.991 630 Q CA 2.017 57.836 55.803 0.026 0.000 0.851 630 Q CB -0.277 28.473 28.738 0.021 0.000 0.911 630 Q HN 0.438 nan 8.270 nan 0.000 0.418 631 E N -0.734 119.506 120.200 0.066 0.000 2.110 631 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 631 E C 1.978 178.651 176.600 0.122 0.000 0.988 631 E CA 1.303 57.767 56.400 0.107 0.000 0.804 631 E CB -0.116 29.678 29.700 0.158 0.000 0.745 631 E HN 0.534 nan 8.360 nan 0.000 0.458 632 I N -0.054 120.588 120.570 0.120 0.000 2.235 632 I HA -0.202 3.968 4.170 -0.000 0.000 0.241 632 I C 2.639 178.790 176.117 0.057 0.000 1.085 632 I CA 0.683 62.071 61.300 0.147 0.000 1.378 632 I CB -0.331 37.752 38.000 0.138 0.000 1.076 632 I HN -0.007 nan 8.210 nan 0.000 0.415 633 R N 0.946 121.464 120.500 0.030 0.000 2.117 633 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 633 R C 2.204 178.472 176.300 -0.054 0.000 1.143 633 R CA 1.983 58.078 56.100 -0.009 0.000 0.968 633 R CB -0.262 30.039 30.300 0.001 0.000 0.863 633 R HN 0.476 nan 8.270 nan 0.000 0.444 634 S N -0.434 115.239 115.700 -0.045 0.000 2.556 634 S HA 0.122 4.592 4.470 -0.000 0.000 0.216 634 S C 0.346 174.853 174.600 -0.155 0.000 0.970 634 S CA -0.396 57.763 58.200 -0.069 0.000 0.912 634 S CB 0.184 63.377 63.200 -0.013 0.000 0.790 634 S HN 0.226 nan 8.310 nan 0.000 0.504 635 R N 1.105 121.443 120.500 -0.270 0.000 3.387 635 R HA -0.136 4.204 4.340 -0.000 0.000 0.254 635 R C -0.146 176.068 176.300 -0.144 0.000 1.006 635 R CA 0.722 56.416 56.100 -0.675 0.000 0.677 635 R CB -2.528 26.809 30.300 -1.605 0.000 1.063 635 R HN 0.502 nan 8.270 nan 0.000 0.453 636 S N -0.114 115.624 115.700 0.064 0.000 2.564 636 S HA 0.252 4.722 4.470 -0.000 0.000 0.278 636 S C 1.469 176.208 174.600 0.231 0.000 1.333 636 S CA -0.674 57.605 58.200 0.132 0.000 1.048 636 S CB 0.748 64.014 63.200 0.111 0.000 0.900 636 S HN 0.305 nan 8.310 nan 0.000 0.505 637 L N 3.730 125.085 121.223 0.220 0.000 2.131 637 L HA 0.165 4.504 4.340 -0.000 0.000 0.206 637 L C 1.307 178.293 176.870 0.193 0.000 1.087 637 L CA 0.814 55.804 54.840 0.250 0.000 0.767 637 L CB -0.661 41.559 42.059 0.268 0.000 0.917 637 L HN 0.585 nan 8.230 nan 0.000 0.441 638 K N 1.603 122.094 120.400 0.153 0.000 2.249 638 K HA 0.224 4.543 4.320 -0.000 0.000 0.280 638 K C -0.439 176.248 176.600 0.145 0.000 1.033 638 K CA -0.189 56.174 56.287 0.127 0.000 0.946 638 K CB 1.092 33.653 32.500 0.101 0.000 1.005 638 K HN 0.222 nan 8.250 nan 0.000 0.469 639 Q N 1.173 121.058 119.800 0.143 0.000 2.272 639 Q HA 0.229 4.569 4.340 -0.000 0.000 0.192 639 Q C -0.252 175.889 176.000 0.235 0.000 1.059 639 Q CA -1.020 54.914 55.803 0.219 0.000 1.084 639 Q CB 0.329 29.141 28.738 0.122 0.000 1.139 639 Q HN 0.388 nan 8.270 nan 0.000 0.593 640 L N 1.782 123.205 121.223 0.333 0.000 2.499 640 L HA -0.060 4.280 4.340 -0.000 0.000 0.273 640 L C 0.415 177.377 176.870 0.153 0.000 1.195 640 L CA 1.084 56.036 54.840 0.186 0.000 0.882 640 L CB -0.355 41.763 42.059 0.098 0.000 1.133 640 L HN 0.715 nan 8.230 nan 0.000 0.483 641 E N -0.425 119.835 120.200 0.100 0.000 3.181 641 E HA -0.231 4.119 4.350 -0.000 0.000 0.293 641 E C -0.236 176.411 176.600 0.077 0.000 0.936 641 E CA 1.431 57.879 56.400 0.080 0.000 0.975 641 E CB -0.738 29.009 29.700 0.079 0.000 1.496 641 E HN 0.805 nan 8.360 nan 0.000 0.429 642 E N 0.000 120.249 120.200 0.082 0.000 2.725 642 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 642 E CA 0.000 56.441 56.400 0.068 0.000 0.976 642 E CB 0.000 29.744 29.700 0.073 0.000 0.812 642 E HN 0.000 nan 8.360 nan 0.000 0.440