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_H 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 0.000 176.346 176.300 0.077 0.000 0.893 242 R CA 0.000 56.133 56.100 0.054 0.000 0.921 242 R CB 0.000 30.329 30.300 0.049 0.000 0.687 243 D N 1.106 121.540 120.400 0.056 0.000 2.348 243 D HA 0.044 4.684 4.640 -0.001 0.000 0.253 243 D C 1.613 177.924 176.300 0.018 0.000 1.161 243 D CA 0.187 54.210 54.000 0.040 0.000 0.876 243 D CB 0.670 41.459 40.800 -0.019 0.000 1.160 243 D HN 0.487 nan 8.370 nan 0.000 0.459 244 H N 4.659 123.780 119.070 0.085 0.000 2.289 244 H HA -0.189 4.366 4.556 -0.001 0.000 0.296 244 H C 1.474 176.864 175.328 0.103 0.000 1.091 244 H CA 1.319 57.432 56.048 0.108 0.000 1.274 244 H CB -0.262 29.565 29.762 0.108 0.000 1.364 244 H HN 0.465 nan 8.280 nan 0.000 0.490 245 R N 0.952 121.118 120.500 -0.558 0.000 2.174 245 R HA -0.181 4.159 4.340 -0.001 0.000 0.253 245 R C 2.618 178.832 176.300 -0.143 0.000 1.165 245 R CA 2.118 58.050 56.100 -0.280 0.000 0.984 245 R CB -0.176 29.902 30.300 -0.371 0.000 0.873 245 R HN 0.481 nan 8.270 nan 0.000 0.456 246 K N 0.873 121.213 120.400 -0.100 0.000 2.044 246 K HA -0.021 4.298 4.320 -0.001 0.000 0.204 246 K C 2.034 178.621 176.600 -0.022 0.000 1.045 246 K CA 0.818 57.069 56.287 -0.059 0.000 0.951 246 K CB 0.041 32.522 32.500 -0.032 0.000 0.738 246 K HN 0.039 nan 8.250 nan 0.000 0.443 247 I N 1.269 121.860 120.570 0.035 0.000 2.315 247 I HA -0.230 3.940 4.170 -0.001 0.000 0.251 247 I C 2.392 178.566 176.117 0.096 0.000 1.125 247 I CA 1.384 62.730 61.300 0.077 0.000 1.392 247 I CB -0.845 37.231 38.000 0.126 0.000 1.065 247 I HN 0.395 nan 8.210 nan 0.000 0.424 248 G N 1.492 110.352 108.800 0.100 0.000 2.484 248 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.215 248 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.215 248 G C 1.680 176.494 174.900 -0.144 0.000 1.219 248 G CA 0.463 45.597 45.100 0.057 0.000 0.791 248 G HN 0.172 nan 8.290 nan 0.000 0.550 249 K N 0.364 120.621 120.400 -0.238 0.000 2.160 249 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 249 K C 2.617 179.144 176.600 -0.120 0.000 1.047 249 K CA 0.900 57.050 56.287 -0.230 0.000 0.930 249 K CB -0.320 32.066 32.500 -0.191 0.000 0.720 249 K HN 0.320 nan 8.250 nan 0.000 0.450 250 Q N 0.449 120.213 119.800 -0.060 0.000 1.967 250 Q HA -0.036 4.304 4.340 -0.001 0.000 0.202 250 Q C 2.046 178.050 176.000 0.006 0.000 0.985 250 Q CA 1.219 57.013 55.803 -0.016 0.000 0.839 250 Q CB -0.232 28.512 28.738 0.010 0.000 0.906 250 Q HN 0.337 nan 8.270 nan 0.000 0.423 251 L N 1.185 122.433 121.223 0.041 0.000 2.645 251 L HA 0.047 4.386 4.340 -0.001 0.000 0.234 251 L C 0.054 176.970 176.870 0.077 0.000 1.165 251 L CA -0.039 54.846 54.840 0.076 0.000 0.944 251 L CB -0.313 41.833 42.059 0.145 0.000 1.149 251 L HN 0.260 nan 8.230 nan 0.000 0.446 252 D N 0.036 120.442 120.400 0.011 0.000 2.882 252 D HA -0.231 4.409 4.640 -0.001 0.000 0.229 252 D C 1.122 177.460 176.300 0.063 0.000 1.167 252 D CA 0.584 54.568 54.000 -0.026 0.000 0.759 252 D CB -0.755 40.076 40.800 0.052 0.000 1.088 252 D HN 0.318 nan 8.370 nan 0.000 0.425 253 L N -1.187 120.113 121.223 0.128 0.000 2.275 253 L HA -0.011 4.329 4.340 -0.001 0.000 0.215 253 L C 1.206 178.377 176.870 0.501 0.000 1.119 253 L CA 1.525 56.572 54.840 0.344 0.000 0.790 253 L CB -0.762 41.551 42.059 0.423 0.000 0.919 253 L HN 0.523 nan 8.230 nan 0.000 0.443 254 Y N -3.085 117.182 120.300 -0.055 0.000 3.074 254 Y HA 0.412 4.961 4.550 -0.001 0.000 0.399 254 Y C -0.838 174.921 175.900 -0.235 0.000 1.285 254 Y CA -1.888 56.162 58.100 -0.083 0.000 1.129 254 Y CB 0.372 38.725 38.460 -0.178 0.000 2.167 254 Y HN 0.026 nan 8.280 nan 0.000 0.412 255 H N 1.147 120.161 119.070 -0.093 0.000 2.950 255 H HA 0.729 5.284 4.556 -0.001 0.000 0.307 255 H C -2.120 173.315 175.328 0.179 0.000 1.403 255 H CA -1.179 54.753 56.048 -0.193 0.000 1.145 255 H CB 1.517 31.182 29.762 -0.161 0.000 1.844 255 H HN 0.919 nan 8.280 nan 0.000 0.515 256 M N 1.762 121.288 119.600 -0.124 0.000 2.484 256 M HA 0.341 4.821 4.480 -0.001 0.000 0.289 256 M C -1.140 175.130 176.300 -0.051 0.000 1.206 256 M CA -0.648 54.602 55.300 -0.083 0.000 0.892 256 M CB 3.348 36.009 32.600 0.102 0.000 1.712 256 M HN 0.584 nan 8.290 nan 0.000 0.462 257 Q N 0.432 120.214 119.800 -0.029 0.000 2.416 257 Q HA 0.280 4.620 4.340 -0.001 0.000 0.279 257 Q C 0.207 176.258 176.000 0.085 0.000 1.101 257 Q CA -0.593 55.215 55.803 0.008 0.000 0.830 257 Q CB 2.212 30.902 28.738 -0.079 0.000 1.402 257 Q HN 0.777 nan 8.270 nan 0.000 0.445 258 E N 0.550 120.791 120.200 0.068 0.000 2.152 258 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 258 E C 1.039 177.695 176.600 0.093 0.000 0.983 258 E CA 1.356 57.803 56.400 0.078 0.000 0.818 258 E CB 0.031 29.765 29.700 0.058 0.000 0.758 258 E HN 0.567 nan 8.360 nan 0.000 0.467 259 E N 1.247 121.505 120.200 0.096 0.000 2.472 259 E HA -0.053 4.297 4.350 -0.001 0.000 0.200 259 E C 0.184 176.861 176.600 0.128 0.000 1.046 259 E CA 0.912 57.372 56.400 0.101 0.000 0.871 259 E CB 0.102 29.859 29.700 0.094 0.000 0.806 259 E HN 0.338 nan 8.360 nan 0.000 0.533 260 A N 2.529 125.448 122.820 0.166 0.000 3.216 260 A HA 0.327 4.647 4.320 -0.001 0.000 0.321 260 A C -2.609 175.073 177.584 0.163 0.000 1.042 260 A CA -1.337 50.805 52.037 0.174 0.000 0.838 260 A CB 0.550 19.717 19.000 0.279 0.000 1.136 260 A HN -0.063 nan 8.150 nan 0.000 0.483 261 P HA 0.248 nan 4.420 nan 0.000 0.270 261 P C 0.895 178.283 177.300 0.147 0.000 1.242 261 P CA 1.573 64.755 63.100 0.136 0.000 0.768 261 P CB 0.836 32.617 31.700 0.134 0.000 0.820 262 G N 3.173 112.055 108.800 0.137 0.000 2.147 262 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.244 262 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.244 262 G C 0.003 174.979 174.900 0.127 0.000 1.005 262 G CA -0.299 44.885 45.100 0.141 0.000 0.713 262 G HN 0.468 nan 8.290 nan 0.000 0.515 263 M N 0.610 120.272 119.600 0.102 0.000 2.190 263 M HA 0.451 4.931 4.480 -0.001 0.000 0.312 263 M C 0.250 176.554 176.300 0.007 0.000 0.990 263 M CA -0.984 54.345 55.300 0.049 0.000 0.927 263 M CB 1.629 34.233 32.600 0.007 0.000 1.571 263 M HN -0.076 nan 8.290 nan 0.000 0.427 264 V N 3.471 123.351 119.914 -0.058 0.000 2.583 264 V HA 0.231 4.351 4.120 -0.001 0.000 0.287 264 V C -0.215 175.769 176.094 -0.183 0.000 1.051 264 V CA -0.039 62.152 62.300 -0.183 0.000 1.010 264 V CB 0.539 32.034 31.823 -0.547 0.000 0.988 264 V HN 0.601 nan 8.190 nan 0.000 0.478 265 F N 3.105 122.944 119.950 -0.185 0.000 2.387 265 F HA 0.381 4.908 4.527 -0.001 0.000 0.332 265 F C 0.239 176.161 175.800 0.203 0.000 1.174 265 F CA -0.884 57.089 58.000 -0.045 0.000 1.257 265 F CB 0.187 39.032 39.000 -0.258 0.000 1.569 265 F HN 0.497 nan 8.300 nan 0.000 0.554 266 W N 1.946 123.427 121.300 0.301 0.000 2.534 266 W HA -0.006 4.653 4.660 -0.001 0.000 0.340 266 W C 0.859 177.597 176.519 0.366 0.000 1.352 266 W CA 0.228 57.807 57.345 0.391 0.000 1.305 266 W CB -0.211 29.484 29.460 0.393 0.000 1.299 266 W HN 0.333 nan 8.180 nan 0.000 0.572 267 H N 1.813 121.227 119.070 0.572 0.000 2.544 267 H HA -0.014 4.542 4.556 -0.000 0.000 0.365 267 H C 1.638 177.202 175.328 0.393 0.000 1.268 267 H CA -0.125 56.159 56.048 0.393 0.000 1.400 267 H CB 0.546 30.499 29.762 0.319 0.000 1.538 267 H HN 0.398 nan 8.280 nan 0.000 0.597 268 N N 0.862 119.767 118.700 0.342 0.000 2.021 268 N HA -0.242 4.498 4.740 -0.001 0.000 0.198 268 N C 0.831 176.534 175.510 0.323 0.000 1.041 268 N CA 2.093 55.315 53.050 0.287 0.000 0.862 268 N CB -0.028 38.567 38.487 0.180 0.000 1.048 268 N HN 0.616 nan 8.380 nan 0.000 0.427 269 D N -0.382 120.190 120.400 0.285 0.000 2.144 269 D HA -0.095 4.545 4.640 -0.001 0.000 0.199 269 D C 1.840 178.273 176.300 0.222 0.000 0.984 269 D CA 1.302 55.425 54.000 0.204 0.000 0.834 269 D CB -0.532 40.367 40.800 0.165 0.000 0.955 269 D HN 0.500 nan 8.370 nan 0.000 0.465 270 G N 0.514 109.566 108.800 0.419 0.000 2.418 270 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 270 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 270 G C 1.499 176.595 174.900 0.326 0.000 1.158 270 G CA 0.279 45.714 45.100 0.559 0.000 0.771 270 G HN 0.326 nan 8.290 nan 0.000 0.545 271 W N 1.657 123.076 121.300 0.198 0.000 2.302 271 W HA -0.232 4.428 4.660 -0.001 0.000 0.320 271 W C 2.548 179.015 176.519 -0.087 0.000 1.241 271 W CA 2.140 59.441 57.345 -0.074 0.000 1.264 271 W CB -0.571 28.875 29.460 -0.024 0.000 1.154 271 W HN 0.257 nan 8.180 nan 0.000 0.483 272 T N 1.602 116.123 114.554 -0.054 0.000 2.680 272 T HA -0.286 4.064 4.350 -0.001 0.000 0.268 272 T C 1.642 176.183 174.700 -0.265 0.000 1.033 272 T CA 2.275 64.285 62.100 -0.149 0.000 1.152 272 T CB -0.576 68.263 68.868 -0.049 0.000 0.859 272 T HN 0.199 nan 8.240 nan 0.000 0.452 273 I N -0.132 120.263 120.570 -0.292 0.000 2.202 273 I HA -0.085 4.084 4.170 -0.001 0.000 0.242 273 I C 2.122 178.007 176.117 -0.387 0.000 1.091 273 I CA 1.051 62.112 61.300 -0.399 0.000 1.368 273 I CB -0.382 37.324 38.000 -0.490 0.000 1.058 273 I HN 0.108 nan 8.210 nan 0.000 0.410 274 F N 1.919 121.451 119.950 -0.697 0.000 2.043 274 F HA -0.269 4.257 4.527 -0.001 0.000 0.297 274 F C 2.742 178.098 175.800 -0.739 0.000 1.121 274 F CA 1.825 59.300 58.000 -0.876 0.000 1.199 274 F CB -0.585 37.512 39.000 -1.505 0.000 0.968 274 F HN -0.132 nan 8.300 nan 0.000 0.478 275 R N 0.093 120.286 120.500 -0.512 0.000 2.080 275 R HA -0.254 4.086 4.340 -0.001 0.000 0.236 275 R C 2.265 178.495 176.300 -0.116 0.000 1.137 275 R CA 2.028 57.904 56.100 -0.373 0.000 0.943 275 R CB -0.669 29.323 30.300 -0.513 0.000 0.846 275 R HN 0.304 nan 8.270 nan 0.000 0.431 276 E N 0.536 120.661 120.200 -0.125 0.000 2.273 276 E HA -0.173 4.177 4.350 -0.001 0.000 0.198 276 E C 1.856 178.552 176.600 0.160 0.000 1.002 276 E CA 1.119 57.533 56.400 0.024 0.000 0.828 276 E CB -0.183 29.494 29.700 -0.037 0.000 0.747 276 E HN 0.408 nan 8.360 nan 0.000 0.491 277 L N 0.005 121.245 121.223 0.029 0.000 2.131 277 L HA -0.074 4.266 4.340 -0.001 0.000 0.206 277 L C 2.321 179.284 176.870 0.154 0.000 1.087 277 L CA 1.020 55.923 54.840 0.104 0.000 0.767 277 L CB -0.335 41.631 42.059 -0.155 0.000 0.917 277 L HN 0.182 nan 8.230 nan 0.000 0.441 278 E N 0.116 120.390 120.200 0.123 0.000 2.023 278 E HA -0.244 4.106 4.350 -0.001 0.000 0.196 278 E C 2.221 179.011 176.600 0.317 0.000 1.003 278 E CA 1.863 58.490 56.400 0.378 0.000 0.809 278 E CB -0.407 29.604 29.700 0.517 0.000 0.755 278 E HN 0.439 nan 8.360 nan 0.000 0.449 279 V N 0.273 120.306 119.914 0.199 0.000 2.370 279 V HA -0.290 3.829 4.120 -0.001 0.000 0.252 279 V C 2.133 178.297 176.094 0.117 0.000 1.068 279 V CA 2.060 64.435 62.300 0.125 0.000 1.061 279 V CB -0.869 31.018 31.823 0.107 0.000 0.656 279 V HN 0.216 nan 8.190 nan 0.000 0.455 280 F N 1.450 121.434 119.950 0.056 0.000 2.084 280 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 280 F C 2.199 177.983 175.800 -0.027 0.000 1.111 280 F CA 2.274 60.271 58.000 -0.004 0.000 1.224 280 F CB -0.706 38.348 39.000 0.090 0.000 0.991 280 F HN 0.065 nan 8.300 nan 0.000 0.471 281 V N 1.872 121.662 119.914 -0.207 0.000 2.255 281 V HA -0.320 3.800 4.120 -0.001 0.000 0.247 281 V C 2.662 178.630 176.094 -0.210 0.000 1.051 281 V CA 2.151 64.266 62.300 -0.308 0.000 1.018 281 V CB -0.913 30.820 31.823 -0.150 0.000 0.641 281 V HN 0.283 nan 8.190 nan 0.000 0.445 282 R N 0.374 120.880 120.500 0.011 0.000 2.122 282 R HA -0.244 4.095 4.340 -0.001 0.000 0.236 282 R C 2.674 178.882 176.300 -0.154 0.000 1.129 282 R CA 2.103 58.172 56.100 -0.052 0.000 0.925 282 R CB -1.426 28.847 30.300 -0.045 0.000 0.850 282 R HN 0.583 nan 8.270 nan 0.000 0.431 283 S N 0.684 116.279 115.700 -0.175 0.000 2.393 283 S HA -0.213 4.257 4.470 -0.001 0.000 0.235 283 S C 1.904 176.341 174.600 -0.273 0.000 1.061 283 S CA 1.786 59.864 58.200 -0.203 0.000 1.129 283 S CB -0.062 63.010 63.200 -0.213 0.000 1.011 283 S HN 0.199 nan 8.310 nan 0.000 0.436 284 K N 0.725 120.853 120.400 -0.454 0.000 2.147 284 K HA 0.065 4.384 4.320 -0.001 0.000 0.205 284 K C 2.172 178.497 176.600 -0.458 0.000 1.049 284 K CA 1.044 57.045 56.287 -0.477 0.000 0.936 284 K CB -0.722 31.382 32.500 -0.659 0.000 0.722 284 K HN 0.482 nan 8.250 nan 0.000 0.446 285 L N 0.802 121.770 121.223 -0.425 0.000 2.156 285 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 285 L C 2.562 179.378 176.870 -0.090 0.000 1.095 285 L CA 0.973 55.572 54.840 -0.401 0.000 0.770 285 L CB -0.340 41.456 42.059 -0.438 0.000 0.914 285 L HN 0.147 nan 8.230 nan 0.000 0.439 286 K N 0.751 121.108 120.400 -0.072 0.000 2.034 286 K HA -0.273 4.047 4.320 -0.001 0.000 0.214 286 K C 1.847 178.497 176.600 0.082 0.000 1.051 286 K CA 2.070 58.363 56.287 0.010 0.000 0.931 286 K CB -0.056 32.430 32.500 -0.023 0.000 0.715 286 K HN 0.358 nan 8.250 nan 0.000 0.446 287 E N -0.466 119.790 120.200 0.093 0.000 2.048 287 E HA -0.238 4.112 4.350 -0.001 0.000 0.202 287 E C 1.861 178.659 176.600 0.329 0.000 1.021 287 E CA 1.833 58.356 56.400 0.206 0.000 0.825 287 E CB -0.368 29.517 29.700 0.308 0.000 0.756 287 E HN 0.431 nan 8.360 nan 0.000 0.454 288 Y N 0.599 120.948 120.300 0.082 0.000 2.632 288 Y HA 0.026 4.576 4.550 -0.001 0.000 0.301 288 Y C 0.066 176.052 175.900 0.144 0.000 1.172 288 Y CA 0.314 58.499 58.100 0.143 0.000 1.328 288 Y CB -0.812 37.825 38.460 0.295 0.000 1.016 288 Y HN 0.057 nan 8.280 nan 0.000 0.529 289 Q N -0.531 119.443 119.800 0.290 0.000 2.417 289 Q HA -0.245 4.095 4.340 -0.001 0.000 0.362 289 Q C -1.494 174.601 176.000 0.158 0.000 1.384 289 Q CA 0.365 56.269 55.803 0.169 0.000 1.017 289 Q CB -1.630 27.154 28.738 0.076 0.000 1.157 289 Q HN 0.418 nan 8.270 nan 0.000 0.313 290 Y N 0.283 120.595 120.300 0.021 0.000 2.496 290 Y HA 0.378 4.928 4.550 -0.001 0.000 0.331 290 Y C 0.755 176.652 175.900 -0.005 0.000 1.140 290 Y CA -0.740 57.367 58.100 0.012 0.000 1.166 290 Y CB 1.456 39.913 38.460 -0.004 0.000 1.249 290 Y HN 0.311 nan 8.280 nan 0.000 0.479 291 Q N 1.381 121.258 119.800 0.129 0.000 2.241 291 Q HA 0.261 4.601 4.340 -0.001 0.000 0.254 291 Q C -0.985 175.045 176.000 0.048 0.000 0.917 291 Q CA -0.692 55.144 55.803 0.055 0.000 0.919 291 Q CB 1.661 30.410 28.738 0.019 0.000 1.237 291 Q HN 0.538 nan 8.270 nan 0.000 0.434 292 E N 2.819 123.015 120.200 -0.006 0.000 2.073 292 E HA 0.278 4.627 4.350 -0.001 0.000 0.269 292 E C -0.449 176.109 176.600 -0.069 0.000 0.917 292 E CA -0.483 55.889 56.400 -0.047 0.000 0.757 292 E CB 0.849 30.472 29.700 -0.128 0.000 1.111 292 E HN 0.514 nan 8.360 nan 0.000 0.410 293 V N 2.068 121.936 119.914 -0.076 0.000 4.735 293 V HA 0.699 4.818 4.120 -0.001 0.000 0.274 293 V C -0.534 175.531 176.094 -0.047 0.000 1.331 293 V CA -0.542 61.707 62.300 -0.085 0.000 0.760 293 V CB 1.060 32.788 31.823 -0.158 0.000 1.280 293 V HN 0.571 nan 8.190 nan 0.000 0.416 294 K N -0.294 120.085 120.400 -0.034 0.000 2.426 294 K HA 0.511 4.830 4.320 -0.001 0.000 0.332 294 K C -0.621 175.933 176.600 -0.075 0.000 1.275 294 K CA 0.681 56.955 56.287 -0.022 0.000 1.121 294 K CB 0.501 32.979 32.500 -0.037 0.000 1.395 294 K HN 1.380 nan 8.250 nan 0.000 0.468 295 G N 3.107 111.870 108.800 -0.063 0.000 2.488 295 G HA2 0.601 4.561 3.960 -0.001 0.000 0.318 295 G HA3 0.601 4.561 3.960 -0.001 0.000 0.318 295 G C -2.369 172.279 174.900 -0.419 0.000 1.188 295 G CA -1.713 43.302 45.100 -0.140 0.000 0.944 295 G HN 0.401 nan 8.290 nan 0.000 0.495 296 P HA 0.073 nan 4.420 nan 0.000 0.266 296 P C 0.077 177.139 177.300 -0.397 0.000 1.195 296 P CA -0.056 62.724 63.100 -0.533 0.000 0.768 296 P CB 0.270 31.899 31.700 -0.118 0.000 0.838 297 F N 1.559 121.539 119.950 0.051 0.000 2.699 297 F HA 0.110 4.636 4.527 -0.001 0.000 0.298 297 F C 1.312 177.158 175.800 0.076 0.000 1.154 297 F CA 0.347 58.376 58.000 0.049 0.000 1.457 297 F CB -0.713 38.284 39.000 -0.005 0.000 1.106 297 F HN 0.198 nan 8.300 nan 0.000 0.585 298 M N -1.081 118.684 119.600 0.275 0.000 2.635 298 M HA 0.413 4.893 4.480 -0.001 0.000 0.283 298 M C -2.166 174.329 176.300 0.325 0.000 1.014 298 M CA -0.553 54.949 55.300 0.337 0.000 0.850 298 M CB 1.545 34.280 32.600 0.224 0.000 1.798 298 M HN -0.025 nan 8.290 nan 0.000 0.552 299 M N 0.936 120.859 119.600 0.539 0.000 2.777 299 M HA 0.516 4.996 4.480 -0.001 0.000 0.288 299 M C -0.999 175.620 176.300 0.531 0.000 1.181 299 M CA -0.745 54.724 55.300 0.282 0.000 0.758 299 M CB 1.535 33.999 32.600 -0.227 0.000 1.757 299 M HN 0.838 nan 8.290 nan 0.000 0.453 300 D N 0.604 121.154 120.400 0.249 0.000 2.351 300 D HA 0.118 4.757 4.640 -0.001 0.000 0.251 300 D C 1.013 177.394 176.300 0.134 0.000 1.137 300 D CA 0.227 54.307 54.000 0.134 0.000 0.879 300 D CB 0.963 41.756 40.800 -0.010 0.000 1.181 300 D HN 0.528 nan 8.370 nan 0.000 0.448 301 R N 2.961 123.537 120.500 0.126 0.000 2.153 301 R HA -0.197 4.143 4.340 -0.001 0.000 0.252 301 R C 1.384 177.683 176.300 -0.001 0.000 1.158 301 R CA 1.719 57.883 56.100 0.105 0.000 0.975 301 R CB -0.379 29.780 30.300 -0.235 0.000 0.871 301 R HN 0.449 nan 8.270 nan 0.000 0.450 302 V N 1.603 121.462 119.914 -0.091 0.000 2.380 302 V HA -0.286 3.833 4.120 -0.001 0.000 0.251 302 V C 2.453 178.515 176.094 -0.053 0.000 1.063 302 V CA 2.025 64.268 62.300 -0.095 0.000 1.055 302 V CB -0.546 31.219 31.823 -0.097 0.000 0.657 302 V HN 0.418 nan 8.190 nan 0.000 0.455 303 L N -1.110 120.054 121.223 -0.099 0.000 1.955 303 L HA -0.203 4.136 4.340 -0.001 0.000 0.213 303 L C 2.536 179.327 176.870 -0.133 0.000 1.072 303 L CA 2.188 56.899 54.840 -0.215 0.000 0.755 303 L CB -0.383 41.377 42.059 -0.498 0.000 0.888 303 L HN 0.403 nan 8.230 nan 0.000 0.432 304 W N 0.706 122.037 121.300 0.053 0.000 2.364 304 W HA -0.199 4.461 4.660 -0.001 0.000 0.281 304 W C 2.439 179.091 176.519 0.222 0.000 1.219 304 W CA 1.301 58.730 57.345 0.141 0.000 1.220 304 W CB -0.637 28.937 29.460 0.190 0.000 1.127 304 W HN 0.437 nan 8.180 nan 0.000 0.556 305 E N 0.270 120.665 120.200 0.324 0.000 2.077 305 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 305 E C 2.043 178.774 176.600 0.217 0.000 0.989 305 E CA 1.169 57.732 56.400 0.272 0.000 0.800 305 E CB -0.302 29.432 29.700 0.057 0.000 0.746 305 E HN 0.288 nan 8.360 nan 0.000 0.452 306 K N 0.316 120.801 120.400 0.141 0.000 2.002 306 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 306 K C 2.625 179.325 176.600 0.166 0.000 1.048 306 K CA 1.841 58.197 56.287 0.115 0.000 0.930 306 K CB -0.433 32.099 32.500 0.052 0.000 0.714 306 K HN 0.240 nan 8.250 nan 0.000 0.438 307 T N -2.433 112.245 114.554 0.205 0.000 2.684 307 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 307 T C 1.656 176.576 174.700 0.368 0.000 1.036 307 T CA 1.836 64.121 62.100 0.308 0.000 1.148 307 T CB -0.227 68.907 68.868 0.443 0.000 0.863 307 T HN 0.441 nan 8.240 nan 0.000 0.436 308 G N -0.398 108.599 108.800 0.329 0.000 2.624 308 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.190 308 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.190 308 G C 0.666 175.479 174.900 -0.146 0.000 1.008 308 G CA 0.518 45.652 45.100 0.057 0.000 0.731 308 G HN 0.568 nan 8.290 nan 0.000 0.478 309 H N -0.670 118.454 119.070 0.090 0.000 2.357 309 H HA -0.111 4.444 4.556 -0.001 0.000 0.296 309 H C 2.074 177.464 175.328 0.104 0.000 1.108 309 H CA 2.286 58.406 56.048 0.119 0.000 1.273 309 H CB -0.108 29.848 29.762 0.323 0.000 1.367 309 H HN 0.559 nan 8.280 nan 0.000 0.498 310 W N 1.725 123.148 121.300 0.205 0.000 2.374 310 W HA -0.148 4.511 4.660 -0.000 0.000 0.288 310 W C 0.377 176.923 176.519 0.045 0.000 1.218 310 W CA 1.527 58.948 57.345 0.127 0.000 1.245 310 W CB 0.091 29.641 29.460 0.150 0.000 1.126 310 W HN 0.291 nan 8.180 nan 0.000 0.545 311 D N -0.213 120.180 120.400 -0.012 0.000 2.339 311 D HA -0.043 4.597 4.640 -0.001 0.000 0.217 311 D C -0.412 175.779 176.300 -0.181 0.000 1.050 311 D CA 0.518 54.461 54.000 -0.095 0.000 0.856 311 D CB -0.015 40.795 40.800 0.017 0.000 0.922 311 D HN 0.343 nan 8.370 nan 0.000 0.518 312 N N -0.600 117.952 118.700 -0.248 0.000 2.658 312 N HA 0.067 4.807 4.740 -0.001 0.000 0.238 312 N C -0.580 174.855 175.510 -0.126 0.000 1.495 312 N CA -0.472 52.439 53.050 -0.231 0.000 0.883 312 N CB -0.303 38.021 38.487 -0.272 0.000 1.463 312 N HN -0.086 nan 8.380 nan 0.000 0.531 313 Y N 0.343 120.513 120.300 -0.217 0.000 3.168 313 Y HA -0.026 4.524 4.550 -0.001 0.000 0.356 313 Y C 1.277 177.077 175.900 -0.167 0.000 0.941 313 Y CA 0.386 58.429 58.100 -0.095 0.000 0.936 313 Y CB -0.162 38.319 38.460 0.036 0.000 1.343 313 Y HN 0.185 nan 8.280 nan 0.000 0.489 314 K N 0.934 121.239 120.400 -0.159 0.000 2.293 314 K HA -0.181 4.138 4.320 -0.001 0.000 0.204 314 K C 0.897 177.313 176.600 -0.307 0.000 1.045 314 K CA 2.241 58.254 56.287 -0.457 0.000 0.933 314 K CB -0.310 31.439 32.500 -1.252 0.000 0.736 314 K HN 0.463 nan 8.250 nan 0.000 0.463 315 D N 1.042 121.316 120.400 -0.210 0.000 2.183 315 D HA -0.115 4.525 4.640 -0.001 0.000 0.203 315 D C 1.615 177.835 176.300 -0.133 0.000 0.969 315 D CA 1.208 55.104 54.000 -0.173 0.000 0.842 315 D CB -0.022 40.683 40.800 -0.159 0.000 0.957 315 D HN 0.421 nan 8.370 nan 0.000 0.484 316 A N -0.224 122.570 122.820 -0.044 0.000 2.308 316 A HA 0.256 4.576 4.320 -0.001 0.000 0.217 316 A C 1.071 178.692 177.584 0.063 0.000 1.216 316 A CA -0.338 51.714 52.037 0.025 0.000 0.864 316 A CB -0.221 18.840 19.000 0.102 0.000 0.902 316 A HN 0.103 nan 8.150 nan 0.000 0.499 317 M N -0.033 119.576 119.600 0.015 0.000 2.233 317 M HA 0.491 4.971 4.480 -0.001 0.000 0.355 317 M C -1.101 175.144 176.300 -0.091 0.000 1.191 317 M CA -0.229 55.063 55.300 -0.014 0.000 1.101 317 M CB 0.769 33.350 32.600 -0.033 0.000 1.592 317 M HN 0.277 nan 8.290 nan 0.000 0.461 318 F N 1.216 121.182 119.950 0.026 0.000 2.399 318 F HA 0.612 5.138 4.527 -0.001 0.000 0.328 318 F C 0.492 176.317 175.800 0.042 0.000 1.084 318 F CA -0.149 57.876 58.000 0.042 0.000 1.053 318 F CB 1.834 40.855 39.000 0.035 0.000 1.209 318 F HN 0.495 nan 8.300 nan 0.000 0.502 319 T N -1.308 113.424 114.554 0.298 0.000 2.956 319 T HA 0.772 5.121 4.350 -0.001 0.000 0.312 319 T C -0.703 174.116 174.700 0.198 0.000 1.151 319 T CA -0.781 61.453 62.100 0.224 0.000 1.024 319 T CB 1.709 70.708 68.868 0.219 0.000 1.140 319 T HN 0.518 nan 8.240 nan 0.000 0.473 320 T N 0.922 115.598 114.554 0.203 0.000 2.716 320 T HA 0.960 5.310 4.350 -0.001 0.000 0.286 320 T C -0.859 173.990 174.700 0.247 0.000 1.052 320 T CA -0.907 61.306 62.100 0.188 0.000 1.024 320 T CB 1.496 70.460 68.868 0.160 0.000 1.349 320 T HN 1.419 nan 8.240 nan 0.000 0.525 321 S N -0.228 115.619 115.700 0.245 0.000 2.614 321 S HA 0.665 5.135 4.470 -0.001 0.000 0.280 321 S C -0.859 173.877 174.600 0.227 0.000 1.111 321 S CA -0.998 57.354 58.200 0.254 0.000 0.847 321 S CB 1.032 64.272 63.200 0.066 0.000 1.079 321 S HN 1.139 nan 8.310 nan 0.000 0.452 322 S N 0.233 116.102 115.700 0.281 0.000 2.759 322 S HA 0.636 5.105 4.470 -0.001 0.000 0.310 322 S C 0.811 175.472 174.600 0.100 0.000 1.123 322 S CA -0.786 57.523 58.200 0.181 0.000 0.959 322 S CB 0.738 64.069 63.200 0.218 0.000 1.172 322 S HN 0.709 nan 8.310 nan 0.000 0.539 323 E N 1.700 121.942 120.200 0.070 0.000 2.086 323 E HA -0.219 4.131 4.350 -0.001 0.000 0.200 323 E C 1.151 177.768 176.600 0.028 0.000 1.012 323 E CA 1.786 58.209 56.400 0.039 0.000 0.812 323 E CB -1.469 28.251 29.700 0.032 0.000 0.743 323 E HN 0.648 nan 8.360 nan 0.000 0.453 324 N N 1.233 119.964 118.700 0.053 0.000 1.997 324 N HA -0.160 4.579 4.740 -0.001 0.000 0.183 324 N C 1.307 176.792 175.510 -0.041 0.000 1.096 324 N CA 1.697 54.770 53.050 0.038 0.000 0.929 324 N CB -0.192 38.368 38.487 0.122 0.000 1.037 324 N HN 0.151 nan 8.380 nan 0.000 0.519 325 R N -0.576 119.838 120.500 -0.143 0.000 3.149 325 R HA 0.510 4.850 4.340 -0.001 0.000 0.213 325 R C -0.520 175.497 176.300 -0.472 0.000 1.639 325 R CA -0.694 55.213 56.100 -0.321 0.000 0.930 325 R CB 0.216 30.263 30.300 -0.422 0.000 2.313 325 R HN 0.369 nan 8.270 nan 0.000 0.533 326 E N 0.391 120.228 120.200 -0.605 0.000 2.263 326 E HA 0.300 4.650 4.350 -0.001 0.000 0.268 326 E C -1.632 174.672 176.600 -0.493 0.000 0.884 326 E CA -0.528 55.607 56.400 -0.442 0.000 0.766 326 E CB 1.111 30.691 29.700 -0.201 0.000 1.196 326 E HN 0.372 nan 8.360 nan 0.000 0.416 327 Y N 0.906 121.266 120.300 0.100 0.000 2.567 327 Y HA 0.549 5.098 4.550 -0.001 0.000 0.333 327 Y C -0.065 175.942 175.900 0.177 0.000 1.106 327 Y CA -1.075 57.138 58.100 0.188 0.000 1.157 327 Y CB 1.229 39.805 38.460 0.194 0.000 1.277 327 Y HN 0.403 nan 8.280 nan 0.000 0.490 328 C N 2.379 121.908 119.300 0.381 0.000 2.382 328 C HA 0.557 5.017 4.460 -0.001 0.000 0.327 328 C C -0.061 174.886 174.990 -0.071 0.000 1.250 328 C CA -0.819 58.182 59.018 -0.028 0.000 1.707 328 C CB 0.010 27.362 27.740 -0.647 0.000 2.272 328 C HN 0.487 nan 8.230 nan 0.000 0.506 329 I N 3.527 124.095 120.570 -0.003 0.000 2.496 329 I HA 0.116 4.286 4.170 -0.001 0.000 0.285 329 I C 0.911 177.003 176.117 -0.042 0.000 1.080 329 I CA 0.178 61.503 61.300 0.042 0.000 1.404 329 I CB 0.361 38.379 38.000 0.030 0.000 1.403 329 I HN 0.618 nan 8.210 nan 0.000 0.539 330 K N 7.534 127.984 120.400 0.083 0.000 2.511 330 K HA 0.062 4.382 4.320 -0.001 0.000 0.280 330 K C -2.349 174.266 176.600 0.026 0.000 1.008 330 K CA -0.578 55.760 56.287 0.085 0.000 1.050 330 K CB 0.385 33.023 32.500 0.229 0.000 0.889 330 K HN 0.289 nan 8.250 nan 0.000 0.484 331 P HA 0.049 nan 4.420 nan 0.000 0.218 331 P C -0.193 177.120 177.300 0.021 0.000 1.147 331 P CA 0.830 63.912 63.100 -0.031 0.000 0.863 331 P CB 0.373 31.949 31.700 -0.207 0.000 0.812 332 M N -1.779 117.844 119.600 0.039 0.000 2.745 332 M HA 0.360 4.840 4.480 -0.001 0.000 0.290 332 M C 0.177 176.519 176.300 0.069 0.000 1.262 332 M CA -0.601 54.761 55.300 0.104 0.000 0.795 332 M CB 1.666 34.370 32.600 0.173 0.000 1.758 332 M HN -0.314 nan 8.290 nan 0.000 0.461 333 N N -0.632 118.086 118.700 0.031 0.000 2.177 333 N HA 0.151 4.891 4.740 -0.001 0.000 0.218 333 N C 0.851 176.148 175.510 -0.354 0.000 1.182 333 N CA 0.094 53.077 53.050 -0.111 0.000 0.882 333 N CB 0.346 38.742 38.487 -0.151 0.000 1.052 333 N HN 0.648 nan 8.380 nan 0.000 0.519 334 C N 2.329 121.442 119.300 -0.312 0.000 2.386 334 C HA -0.092 4.367 4.460 -0.001 0.000 0.279 334 C C 0.414 175.181 174.990 -0.373 0.000 1.208 334 C CA 0.953 59.537 59.018 -0.724 0.000 1.747 334 C CB -1.709 25.858 27.740 -0.288 0.000 2.046 334 C HN 0.340 nan 8.230 nan 0.000 0.453 335 P HA -0.163 nan 4.420 nan 0.000 0.214 335 P C 1.718 178.940 177.300 -0.129 0.000 1.169 335 P CA 2.932 65.921 63.100 -0.184 0.000 0.908 335 P CB -0.557 30.948 31.700 -0.327 0.000 0.791 336 G N -0.014 108.726 108.800 -0.101 0.000 2.599 336 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.219 336 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.219 336 G C 1.507 176.482 174.900 0.125 0.000 1.193 336 G CA 1.423 46.521 45.100 -0.004 0.000 0.778 336 G HN 0.429 nan 8.290 nan 0.000 0.589 337 H N -0.554 118.510 119.070 -0.010 0.000 2.426 337 H HA -0.077 4.479 4.556 -0.001 0.000 0.298 337 H C 2.759 178.176 175.328 0.149 0.000 1.107 337 H CA 0.682 56.786 56.048 0.092 0.000 1.298 337 H CB 0.068 29.911 29.762 0.134 0.000 1.377 337 H HN 0.254 nan 8.280 nan 0.000 0.519 338 V N 1.201 121.252 119.914 0.229 0.000 2.407 338 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 338 V C 2.332 178.479 176.094 0.088 0.000 1.055 338 V CA 1.468 63.863 62.300 0.158 0.000 1.049 338 V CB -0.296 31.587 31.823 0.099 0.000 0.662 338 V HN 0.443 nan 8.190 nan 0.000 0.455 339 Q N -0.253 119.570 119.800 0.039 0.000 2.030 339 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 339 Q C 2.260 178.256 176.000 -0.007 0.000 0.986 339 Q CA 1.874 57.673 55.803 -0.005 0.000 0.843 339 Q CB -0.566 28.150 28.738 -0.036 0.000 0.904 339 Q HN 0.543 nan 8.270 nan 0.000 0.420 340 I N 0.164 120.743 120.570 0.015 0.000 2.423 340 I HA -0.255 3.914 4.170 -0.001 0.000 0.254 340 I C 2.165 178.267 176.117 -0.025 0.000 1.151 340 I CA 0.982 62.276 61.300 -0.010 0.000 1.421 340 I CB -0.325 37.673 38.000 -0.003 0.000 1.079 340 I HN 0.065 nan 8.210 nan 0.000 0.431 341 F N 1.855 121.686 119.950 -0.198 0.000 2.259 341 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 341 F C 1.969 177.610 175.800 -0.266 0.000 1.088 341 F CA 1.540 59.329 58.000 -0.352 0.000 1.358 341 F CB -0.558 37.968 39.000 -0.791 0.000 1.040 341 F HN 0.049 nan 8.300 nan 0.000 0.505 342 N N -0.299 118.287 118.700 -0.189 0.000 2.453 342 N HA -0.112 4.628 4.740 -0.001 0.000 0.183 342 N C -0.100 175.267 175.510 -0.238 0.000 1.041 342 N CA -0.035 52.879 53.050 -0.227 0.000 0.900 342 N CB -0.074 38.370 38.487 -0.071 0.000 0.961 342 N HN 0.184 nan 8.380 nan 0.000 0.443 343 Q N 1.135 120.810 119.800 -0.208 0.000 2.244 343 Q HA 0.200 4.540 4.340 -0.001 0.000 0.276 343 Q C 0.766 176.639 176.000 -0.211 0.000 1.122 343 Q CA 0.485 56.187 55.803 -0.169 0.000 0.920 343 Q CB 0.190 28.851 28.738 -0.129 0.000 1.186 343 Q HN 0.392 nan 8.270 nan 0.000 0.393 344 G N 1.318 110.013 108.800 -0.176 0.000 2.746 344 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.685 344 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.685 344 G C -1.377 173.397 174.900 -0.210 0.000 1.350 344 G CA -0.812 44.184 45.100 -0.174 0.000 0.837 344 G HN 0.517 nan 8.290 nan 0.000 0.564 345 L N 0.760 121.882 121.223 -0.169 0.000 2.260 345 L HA 0.643 4.983 4.340 -0.001 0.000 0.289 345 L C 0.209 176.971 176.870 -0.179 0.000 1.057 345 L CA -0.666 54.079 54.840 -0.159 0.000 0.811 345 L CB 0.804 42.799 42.059 -0.107 0.000 1.184 345 L HN 0.489 nan 8.230 nan 0.000 0.429 346 K N 3.441 123.714 120.400 -0.212 0.000 2.183 346 K HA 0.431 4.751 4.320 -0.001 0.000 0.274 346 K C -0.064 176.526 176.600 -0.017 0.000 1.009 346 K CA -0.277 55.906 56.287 -0.172 0.000 0.888 346 K CB 1.575 33.884 32.500 -0.319 0.000 1.078 346 K HN 0.724 nan 8.250 nan 0.000 0.459 347 S N 1.507 117.174 115.700 -0.055 0.000 2.730 347 S HA 0.193 4.663 4.470 -0.001 0.000 0.284 347 S C 1.395 176.002 174.600 0.012 0.000 1.153 347 S CA -0.497 57.659 58.200 -0.074 0.000 0.995 347 S CB 0.287 63.294 63.200 -0.323 0.000 1.058 347 S HN 0.602 nan 8.310 nan 0.000 0.552 348 Y N 0.191 120.673 120.300 0.303 0.000 2.207 348 Y HA 0.066 4.615 4.550 -0.001 0.000 0.287 348 Y C 2.308 178.223 175.900 0.026 0.000 1.156 348 Y CA 1.420 59.639 58.100 0.198 0.000 1.182 348 Y CB -0.819 37.806 38.460 0.275 0.000 0.979 348 Y HN 0.663 nan 8.280 nan 0.000 0.521 349 R N 0.697 120.978 120.500 -0.364 0.000 2.341 349 R HA -0.123 4.216 4.340 -0.001 0.000 0.213 349 R C 0.620 176.903 176.300 -0.027 0.000 1.082 349 R CA 1.141 57.209 56.100 -0.054 0.000 1.017 349 R CB -0.301 29.843 30.300 -0.259 0.000 0.860 349 R HN 0.483 nan 8.270 nan 0.000 0.473 350 D N -0.132 120.239 120.400 -0.048 0.000 2.340 350 D HA 0.029 4.668 4.640 -0.001 0.000 0.220 350 D C 0.175 176.488 176.300 0.022 0.000 1.039 350 D CA 0.451 54.442 54.000 -0.015 0.000 0.866 350 D CB 0.373 41.161 40.800 -0.020 0.000 0.913 350 D HN 0.225 nan 8.370 nan 0.000 0.523 351 L N 2.189 123.417 121.223 0.008 0.000 2.334 351 L HA 0.345 4.684 4.340 -0.001 0.000 0.275 351 L C -2.101 174.762 176.870 -0.010 0.000 1.036 351 L CA -1.906 52.921 54.840 -0.022 0.000 0.807 351 L CB 1.460 43.435 42.059 -0.139 0.000 1.231 351 L HN -0.246 nan 8.230 nan 0.000 0.438 352 P HA 0.061 nan 4.420 nan 0.000 0.276 352 P C -1.132 176.148 177.300 -0.033 0.000 1.230 352 P CA -0.334 62.734 63.100 -0.053 0.000 0.776 352 P CB 1.541 33.194 31.700 -0.079 0.000 0.888 353 L N 4.904 126.139 121.223 0.020 0.000 2.264 353 L HA 0.302 4.642 4.340 -0.001 0.000 0.287 353 L C 0.304 177.180 176.870 0.010 0.000 1.039 353 L CA -0.627 54.265 54.840 0.086 0.000 0.829 353 L CB 0.306 42.532 42.059 0.279 0.000 1.211 353 L HN 0.429 nan 8.230 nan 0.000 0.427 354 R N 5.503 125.924 120.500 -0.132 0.000 2.287 354 R HA 0.350 4.689 4.340 -0.001 0.000 0.327 354 R C -0.226 175.983 176.300 -0.152 0.000 1.109 354 R CA -0.011 55.881 56.100 -0.347 0.000 1.013 354 R CB 0.946 30.716 30.300 -0.884 0.000 1.126 354 R HN 0.556 nan 8.270 nan 0.000 0.503 355 M N 2.998 122.603 119.600 0.008 0.000 2.066 355 M HA 0.465 4.945 4.480 -0.001 0.000 0.340 355 M C -1.050 175.355 176.300 0.176 0.000 1.053 355 M CA -0.360 54.991 55.300 0.086 0.000 0.983 355 M CB 1.167 33.830 32.600 0.105 0.000 1.520 355 M HN 0.643 nan 8.290 nan 0.000 0.428 356 A N 4.307 127.264 122.820 0.229 0.000 2.313 356 A HA 0.878 5.198 4.320 -0.001 0.000 0.323 356 A C -0.984 176.740 177.584 0.234 0.000 1.133 356 A CA -0.466 51.751 52.037 0.299 0.000 0.847 356 A CB 1.559 20.741 19.000 0.302 0.000 1.308 356 A HN 0.831 nan 8.150 nan 0.000 0.475 357 E N -0.157 120.256 120.200 0.356 0.000 2.400 357 E HA 0.330 4.680 4.350 -0.001 0.000 0.285 357 E C -1.931 174.987 176.600 0.529 0.000 1.005 357 E CA -0.543 56.065 56.400 0.347 0.000 0.816 357 E CB 0.879 30.828 29.700 0.415 0.000 1.220 357 E HN 0.385 nan 8.360 nan 0.000 0.426 358 F N 1.873 121.875 119.950 0.088 0.000 2.606 358 F HA 0.316 4.843 4.527 -0.000 0.000 0.347 358 F C 0.978 176.844 175.800 0.109 0.000 1.207 358 F CA -0.422 57.630 58.000 0.087 0.000 1.306 358 F CB 0.530 39.585 39.000 0.092 0.000 1.657 358 F HN 0.478 nan 8.300 nan 0.000 0.606 359 G N 0.743 109.709 108.800 0.278 0.000 2.346 359 G HA2 0.114 4.074 3.960 -0.001 0.000 0.275 359 G HA3 0.114 4.074 3.960 -0.001 0.000 0.275 359 G C 0.330 175.294 174.900 0.107 0.000 1.190 359 G CA -0.278 44.928 45.100 0.176 0.000 1.015 359 G HN 0.406 nan 8.290 nan 0.000 0.441 360 S N 1.874 117.637 115.700 0.105 0.000 2.443 360 S HA 0.254 4.724 4.470 -0.001 0.000 0.284 360 S C 0.686 175.232 174.600 -0.090 0.000 1.206 360 S CA -0.649 57.574 58.200 0.037 0.000 1.074 360 S CB -0.654 62.632 63.200 0.144 0.000 0.963 360 S HN 0.605 nan 8.310 nan 0.000 0.501 361 C N 5.118 124.155 119.300 -0.439 0.000 2.345 361 C HA 0.666 5.125 4.460 -0.001 0.000 0.370 361 C C -0.132 174.306 174.990 -0.920 0.000 1.209 361 C CA -0.868 57.812 59.018 -0.564 0.000 2.133 361 C CB 0.809 28.121 27.740 -0.714 0.000 2.293 361 C HN 0.817 nan 8.230 nan 0.000 0.544 362 H N 0.601 119.522 119.070 -0.249 0.000 2.856 362 H HA 0.505 5.061 4.556 -0.001 0.000 0.355 362 H C -0.955 174.516 175.328 0.239 0.000 1.079 362 H CA -0.415 55.621 56.048 -0.020 0.000 1.240 362 H CB 1.691 31.441 29.762 -0.019 0.000 1.701 362 H HN 0.587 nan 8.280 nan 0.000 0.527 363 R N 1.511 122.304 120.500 0.487 0.000 2.604 363 R HA 0.136 4.476 4.340 -0.001 0.000 0.281 363 R C -0.422 176.158 176.300 0.466 0.000 1.020 363 R CA -0.886 55.500 56.100 0.475 0.000 0.899 363 R CB 1.920 32.505 30.300 0.474 0.000 1.205 363 R HN 0.388 nan 8.270 nan 0.000 0.450 364 N N 2.189 120.937 118.700 0.080 0.000 2.895 364 N HA -0.009 4.731 4.740 -0.001 0.000 0.277 364 N C -0.773 174.756 175.510 0.031 0.000 1.185 364 N CA 0.095 53.058 53.050 -0.145 0.000 1.106 364 N CB 0.432 38.538 38.487 -0.635 0.000 1.422 364 N HN 0.338 nan 8.380 nan 0.000 0.521 365 E N 1.867 122.161 120.200 0.156 0.000 2.360 365 E HA 0.161 4.511 4.350 -0.001 0.000 0.269 365 E C -2.213 174.443 176.600 0.094 0.000 1.022 365 E CA -1.937 54.539 56.400 0.128 0.000 0.887 365 E CB 0.305 30.108 29.700 0.172 0.000 0.990 365 E HN 0.414 nan 8.360 nan 0.000 0.426 366 P HA -0.034 nan 4.420 nan 0.000 0.261 366 P C 0.583 177.925 177.300 0.069 0.000 1.183 366 P CA 0.407 63.534 63.100 0.045 0.000 0.761 366 P CB 0.511 32.226 31.700 0.025 0.000 0.785 367 S N 3.447 119.189 115.700 0.070 0.000 2.429 367 S HA -0.286 4.183 4.470 -0.001 0.000 0.251 367 S C 2.164 176.813 174.600 0.081 0.000 1.104 367 S CA 2.125 60.374 58.200 0.081 0.000 1.130 367 S CB -1.313 61.928 63.200 0.067 0.000 1.000 367 S HN 0.750 nan 8.310 nan 0.000 0.449 368 G N 1.215 110.053 108.800 0.064 0.000 2.418 368 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 368 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 368 G C 1.529 176.476 174.900 0.078 0.000 1.158 368 G CA 1.306 46.442 45.100 0.061 0.000 0.771 368 G HN 0.724 nan 8.290 nan 0.000 0.545 369 S N 0.102 115.849 115.700 0.080 0.000 2.595 369 S HA 0.217 4.687 4.470 -0.001 0.000 0.235 369 S C 1.052 175.751 174.600 0.164 0.000 0.974 369 S CA -0.201 58.060 58.200 0.102 0.000 0.942 369 S CB -0.380 62.872 63.200 0.086 0.000 0.766 369 S HN 0.241 nan 8.310 nan 0.000 0.536 370 L N 1.624 122.945 121.223 0.164 0.000 2.473 370 L HA 0.409 4.749 4.340 -0.001 0.000 0.268 370 L C 0.216 177.257 176.870 0.286 0.000 1.215 370 L CA -0.063 54.895 54.840 0.197 0.000 0.823 370 L CB 0.146 42.300 42.059 0.159 0.000 1.099 370 L HN 0.423 nan 8.230 nan 0.000 0.483 371 H N 0.535 119.692 119.070 0.144 0.000 3.174 371 H HA 0.334 4.890 4.556 -0.001 0.000 0.307 371 H C 0.134 175.548 175.328 0.143 0.000 1.116 371 H CA 0.143 56.292 56.048 0.168 0.000 1.489 371 H CB 0.680 30.612 29.762 0.284 0.000 2.104 371 H HN 0.722 nan 8.280 nan 0.000 0.414 372 G N 2.818 111.488 108.800 -0.217 0.000 2.627 372 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.400 372 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.400 372 G C 0.913 175.801 174.900 -0.021 0.000 1.334 372 G CA 0.942 46.014 45.100 -0.047 0.000 0.960 372 G HN 0.678 nan 8.290 nan 0.000 0.533 373 L N 0.801 121.997 121.223 -0.045 0.000 2.591 373 L HA 0.186 4.526 4.340 -0.001 0.000 0.228 373 L C 2.938 179.617 176.870 -0.317 0.000 1.133 373 L CA 0.174 54.867 54.840 -0.245 0.000 0.880 373 L CB -0.290 41.566 42.059 -0.338 0.000 1.033 373 L HN 0.403 nan 8.230 nan 0.000 0.450 374 M N -0.300 119.058 119.600 -0.403 0.000 2.193 374 M HA -0.014 4.466 4.480 -0.001 0.000 0.265 374 M C 1.054 177.036 176.300 -0.531 0.000 1.071 374 M CA 1.181 56.049 55.300 -0.720 0.000 1.140 374 M CB -0.496 31.358 32.600 -1.244 0.000 1.369 374 M HN 0.093 nan 8.290 nan 0.000 0.423 375 R N 1.426 121.817 120.500 -0.182 0.000 2.521 375 R HA 0.497 4.837 4.340 -0.001 0.000 0.295 375 R C -1.410 174.924 176.300 0.057 0.000 1.183 375 R CA -0.247 55.853 56.100 -0.000 0.000 0.957 375 R CB 1.247 31.687 30.300 0.233 0.000 1.171 375 R HN 0.070 nan 8.270 nan 0.000 0.494 376 V N 0.674 120.617 119.914 0.048 0.000 3.046 376 V HA 0.556 4.676 4.120 -0.001 0.000 0.316 376 V C 0.869 177.117 176.094 0.256 0.000 1.104 376 V CA -1.076 61.307 62.300 0.139 0.000 1.006 376 V CB 2.214 34.112 31.823 0.124 0.000 1.058 376 V HN 0.622 nan 8.190 nan 0.000 0.440 377 R N 1.324 121.980 120.500 0.261 0.000 2.127 377 R HA 0.212 4.551 4.340 -0.001 0.000 0.217 377 R C 0.917 177.395 176.300 0.296 0.000 1.074 377 R CA 1.123 57.423 56.100 0.334 0.000 0.991 377 R CB 0.166 30.663 30.300 0.328 0.000 0.895 377 R HN 0.948 nan 8.270 nan 0.000 0.450 378 G N 1.582 110.492 108.800 0.184 0.000 2.814 378 G HA2 0.468 4.428 3.960 -0.001 0.000 0.300 378 G HA3 0.468 4.428 3.960 -0.001 0.000 0.300 378 G C -0.586 174.326 174.900 0.019 0.000 1.406 378 G CA -0.491 44.518 45.100 -0.152 0.000 1.041 378 G HN 0.074 nan 8.290 nan 0.000 0.532 379 F N -0.129 119.737 119.950 -0.140 0.000 2.746 379 F HA 0.896 5.422 4.527 -0.000 0.000 0.378 379 F C -0.105 175.722 175.800 0.045 0.000 1.165 379 F CA -1.645 56.365 58.000 0.016 0.000 1.089 379 F CB 1.354 40.367 39.000 0.021 0.000 1.439 379 F HN 0.105 nan 8.300 nan 0.000 0.516 380 T N 1.057 115.835 114.554 0.372 0.000 3.133 380 T HA 0.261 4.611 4.350 -0.001 0.000 0.368 380 T C -0.718 174.103 174.700 0.201 0.000 1.190 380 T CA -0.575 61.667 62.100 0.236 0.000 1.282 380 T CB 0.445 69.532 68.868 0.366 0.000 1.042 380 T HN 0.534 nan 8.240 nan 0.000 0.536 381 Q N 2.113 122.050 119.800 0.229 0.000 2.428 381 Q HA 0.059 4.398 4.340 -0.001 0.000 0.276 381 Q C 0.612 176.603 176.000 -0.016 0.000 1.059 381 Q CA 0.135 56.026 55.803 0.147 0.000 0.923 381 Q CB 0.653 29.506 28.738 0.191 0.000 1.283 381 Q HN 0.665 nan 8.270 nan 0.000 0.447 382 D N 0.926 121.243 120.400 -0.139 0.000 2.643 382 D HA -0.017 4.623 4.640 -0.001 0.000 0.244 382 D C -0.380 175.837 176.300 -0.139 0.000 1.257 382 D CA -0.184 53.624 54.000 -0.320 0.000 0.831 382 D CB 0.111 40.600 40.800 -0.518 0.000 1.043 382 D HN 0.513 nan 8.370 nan 0.000 0.488 383 D N 0.832 121.215 120.400 -0.028 0.000 2.398 383 D HA 0.433 5.072 4.640 -0.001 0.000 0.264 383 D C -0.135 176.184 176.300 0.032 0.000 1.263 383 D CA -0.565 53.408 54.000 -0.045 0.000 1.037 383 D CB 1.313 42.059 40.800 -0.090 0.000 1.101 383 D HN 0.203 nan 8.370 nan 0.000 0.551 384 A N -1.313 121.453 122.820 -0.090 0.000 2.566 384 A HA 0.553 4.872 4.320 -0.001 0.000 0.290 384 A C -1.786 175.587 177.584 -0.352 0.000 1.071 384 A CA -0.843 51.233 52.037 0.066 0.000 0.658 384 A CB 1.098 20.251 19.000 0.254 0.000 1.285 384 A HN 0.719 nan 8.150 nan 0.000 0.427 385 H N -0.688 118.388 119.070 0.010 0.000 2.679 385 H HA 0.673 5.229 4.556 -0.001 0.000 0.360 385 H C -0.965 174.054 175.328 -0.516 0.000 1.105 385 H CA -0.300 55.536 56.048 -0.353 0.000 1.196 385 H CB 1.686 31.135 29.762 -0.523 0.000 1.636 385 H HN 0.559 nan 8.280 nan 0.000 0.531 386 I N 3.391 123.660 120.570 -0.502 0.000 2.404 386 I HA 0.232 4.402 4.170 -0.001 0.000 0.293 386 I C -0.828 174.896 176.117 -0.655 0.000 0.992 386 I CA -0.578 60.442 61.300 -0.466 0.000 1.149 386 I CB 0.907 38.742 38.000 -0.276 0.000 1.315 386 I HN 0.384 nan 8.210 nan 0.000 0.446 387 F N 5.940 125.752 119.950 -0.230 0.000 2.415 387 F HA 0.545 5.072 4.527 -0.000 0.000 0.348 387 F C 0.364 176.023 175.800 -0.235 0.000 1.119 387 F CA -0.557 57.252 58.000 -0.319 0.000 1.069 387 F CB 1.374 40.015 39.000 -0.599 0.000 1.124 387 F HN 0.525 nan 8.300 nan 0.000 0.472 388 C N 0.040 119.302 119.300 -0.063 0.000 3.292 388 C HA 0.749 5.209 4.460 -0.001 0.000 0.338 388 C C 0.038 174.981 174.990 -0.078 0.000 1.323 388 C CA -0.830 58.125 59.018 -0.105 0.000 1.232 388 C CB 0.945 28.632 27.740 -0.089 0.000 1.517 388 C HN 1.034 nan 8.230 nan 0.000 0.470 389 T N -0.958 113.539 114.554 -0.096 0.000 2.726 389 T HA 0.354 4.704 4.350 -0.001 0.000 0.294 389 T C 0.886 175.625 174.700 0.064 0.000 1.013 389 T CA 0.717 62.836 62.100 0.031 0.000 0.996 389 T CB 0.578 69.471 68.868 0.042 0.000 1.016 389 T HN 0.977 nan 8.240 nan 0.000 0.529 390 E N -0.170 120.098 120.200 0.113 0.000 2.442 390 E HA -0.011 4.339 4.350 -0.001 0.000 0.195 390 E C 1.230 177.872 176.600 0.069 0.000 1.030 390 E CA 0.293 56.759 56.400 0.111 0.000 0.869 390 E CB -0.065 29.737 29.700 0.171 0.000 0.857 390 E HN 0.711 nan 8.360 nan 0.000 0.505 391 E N 1.540 121.770 120.200 0.050 0.000 2.274 391 E HA -0.091 4.259 4.350 -0.001 0.000 0.194 391 E C 1.818 178.426 176.600 0.013 0.000 0.996 391 E CA 0.863 57.281 56.400 0.030 0.000 0.840 391 E CB -0.041 29.671 29.700 0.019 0.000 0.772 391 E HN 0.393 nan 8.360 nan 0.000 0.491 392 Q N -0.049 119.754 119.800 0.006 0.000 2.311 392 Q HA 0.047 4.386 4.340 -0.001 0.000 0.203 392 Q C 2.022 178.011 176.000 -0.019 0.000 0.954 392 Q CA 0.417 56.211 55.803 -0.015 0.000 0.885 392 Q CB 0.041 28.759 28.738 -0.033 0.000 0.963 392 Q HN 0.345 nan 8.270 nan 0.000 0.471 393 I N 1.152 121.719 120.570 -0.005 0.000 2.145 393 I HA -0.387 3.783 4.170 -0.001 0.000 0.244 393 I C 2.640 178.747 176.117 -0.017 0.000 1.075 393 I CA 1.575 62.865 61.300 -0.018 0.000 1.332 393 I CB -0.360 37.644 38.000 0.007 0.000 1.033 393 I HN 0.241 nan 8.210 nan 0.000 0.410 394 R N 1.481 121.980 120.500 -0.001 0.000 2.221 394 R HA -0.239 4.101 4.340 -0.001 0.000 0.215 394 R C 1.916 178.211 176.300 -0.007 0.000 1.092 394 R CA 2.738 58.838 56.100 0.001 0.000 0.858 394 R CB -0.477 29.829 30.300 0.009 0.000 0.791 394 R HN 0.247 nan 8.270 nan 0.000 0.442 395 D N 0.024 120.417 120.400 -0.011 0.000 2.218 395 D HA -0.232 4.408 4.640 -0.001 0.000 0.194 395 D C 1.818 178.102 176.300 -0.025 0.000 1.007 395 D CA 1.715 55.702 54.000 -0.021 0.000 0.879 395 D CB -0.275 40.506 40.800 -0.032 0.000 0.918 395 D HN 0.362 nan 8.370 nan 0.000 0.449 396 E N -0.019 120.163 120.200 -0.030 0.000 2.047 396 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 396 E C 2.144 178.733 176.600 -0.018 0.000 0.987 396 E CA 0.357 56.735 56.400 -0.036 0.000 0.799 396 E CB -0.254 29.410 29.700 -0.060 0.000 0.752 396 E HN 0.171 nan 8.360 nan 0.000 0.449 397 V N 1.330 121.232 119.914 -0.021 0.000 2.307 397 V HA -0.260 3.860 4.120 -0.001 0.000 0.245 397 V C 1.711 177.814 176.094 0.015 0.000 1.045 397 V CA 1.878 64.170 62.300 -0.013 0.000 1.024 397 V CB -0.695 31.114 31.823 -0.023 0.000 0.651 397 V HN 0.250 nan 8.190 nan 0.000 0.449 398 N N 1.326 120.039 118.700 0.021 0.000 2.018 398 N HA -0.165 4.574 4.740 -0.001 0.000 0.196 398 N C 1.933 177.477 175.510 0.056 0.000 1.043 398 N CA 1.834 54.910 53.050 0.043 0.000 0.856 398 N CB -1.122 37.384 38.487 0.031 0.000 1.042 398 N HN 0.466 nan 8.380 nan 0.000 0.423 399 G N 0.110 108.937 108.800 0.044 0.000 2.507 399 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.221 399 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.221 399 G C 1.727 176.740 174.900 0.187 0.000 1.119 399 G CA 1.235 46.393 45.100 0.098 0.000 0.751 399 G HN 0.401 nan 8.290 nan 0.000 0.574 400 C N 0.317 119.671 119.300 0.089 0.000 2.473 400 C HA 0.050 4.510 4.460 -0.001 0.000 0.279 400 C C 2.769 177.704 174.990 -0.092 0.000 1.250 400 C CA 0.356 59.380 59.018 0.009 0.000 1.713 400 C CB -0.804 26.921 27.740 -0.025 0.000 2.066 400 C HN 0.411 nan 8.230 nan 0.000 0.474 401 I N 1.404 121.949 120.570 -0.043 0.000 2.053 401 I HA -0.266 3.904 4.170 -0.001 0.000 0.236 401 I C 2.549 178.632 176.117 -0.056 0.000 1.038 401 I CA 1.908 63.179 61.300 -0.049 0.000 1.304 401 I CB -1.709 36.382 38.000 0.153 0.000 1.023 401 I HN 0.407 nan 8.210 nan 0.000 0.395 402 R N 0.204 120.765 120.500 0.102 0.000 2.140 402 R HA -0.242 4.098 4.340 -0.001 0.000 0.250 402 R C 2.243 178.593 176.300 0.084 0.000 1.150 402 R CA 1.518 57.712 56.100 0.158 0.000 0.966 402 R CB -0.732 29.663 30.300 0.159 0.000 0.869 402 R HN 0.255 nan 8.270 nan 0.000 0.445 403 L N 0.488 121.720 121.223 0.015 0.000 2.083 403 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 403 L C 2.058 178.765 176.870 -0.272 0.000 1.083 403 L CA 1.477 56.242 54.840 -0.125 0.000 0.752 403 L CB -0.173 41.758 42.059 -0.213 0.000 0.899 403 L HN -0.024 nan 8.230 nan 0.000 0.433 404 V N -1.428 118.197 119.914 -0.481 0.000 2.295 404 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 404 V C 2.225 177.834 176.094 -0.808 0.000 1.049 404 V CA 1.821 63.575 62.300 -0.909 0.000 1.024 404 V CB -1.103 29.797 31.823 -1.540 0.000 0.648 404 V HN 0.330 nan 8.190 nan 0.000 0.447 405 Y N 1.261 121.373 120.300 -0.313 0.000 2.092 405 Y HA -0.191 4.358 4.550 -0.001 0.000 0.282 405 Y C 2.565 178.486 175.900 0.034 0.000 1.126 405 Y CA 1.546 59.606 58.100 -0.068 0.000 1.111 405 Y CB -1.104 37.373 38.460 0.028 0.000 0.987 405 Y HN 0.439 nan 8.280 nan 0.000 0.489 406 D N -0.443 120.074 120.400 0.196 0.000 2.280 406 D HA -0.251 4.389 4.640 -0.001 0.000 0.206 406 D C 1.988 178.391 176.300 0.172 0.000 0.988 406 D CA 1.615 55.711 54.000 0.161 0.000 0.886 406 D CB -0.256 40.616 40.800 0.119 0.000 0.914 406 D HN 0.393 nan 8.370 nan 0.000 0.473 407 M N -1.576 118.109 119.600 0.141 0.000 2.429 407 M HA -0.023 4.456 4.480 -0.001 0.000 0.265 407 M C 1.237 177.763 176.300 0.376 0.000 1.120 407 M CA 0.328 55.795 55.300 0.279 0.000 1.173 407 M CB 0.099 32.779 32.600 0.135 0.000 1.343 407 M HN -0.001 nan 8.290 nan 0.000 0.464 408 Y N 0.479 120.826 120.300 0.079 0.000 2.181 408 Y HA -0.215 4.335 4.550 -0.001 0.000 0.288 408 Y C 2.979 178.891 175.900 0.020 0.000 1.146 408 Y CA 1.448 59.575 58.100 0.045 0.000 1.164 408 Y CB -1.527 37.117 38.460 0.308 0.000 0.982 408 Y HN 0.424 nan 8.280 nan 0.000 0.515 409 S N -1.273 114.626 115.700 0.332 0.000 2.423 409 S HA -0.233 4.236 4.470 -0.001 0.000 0.238 409 S C 1.926 176.664 174.600 0.229 0.000 1.028 409 S CA 1.826 60.175 58.200 0.247 0.000 1.000 409 S CB -1.073 62.262 63.200 0.226 0.000 0.797 409 S HN 0.455 nan 8.310 nan 0.000 0.487 410 T N 1.226 115.982 114.554 0.337 0.000 2.881 410 T HA 0.067 4.417 4.350 -0.001 0.000 0.270 410 T C 0.705 175.597 174.700 0.320 0.000 1.068 410 T CA 1.235 63.534 62.100 0.333 0.000 1.131 410 T CB -0.403 68.686 68.868 0.368 0.000 0.871 410 T HN 0.562 nan 8.240 nan 0.000 0.479 411 F N 0.321 120.171 119.950 -0.166 0.000 2.727 411 F HA 0.427 4.953 4.527 -0.001 0.000 0.302 411 F C 1.733 177.389 175.800 -0.240 0.000 1.097 411 F CA -1.102 56.761 58.000 -0.228 0.000 1.330 411 F CB -0.753 37.790 39.000 -0.762 0.000 1.084 411 F HN 0.158 nan 8.300 nan 0.000 0.578 412 G N 1.276 110.085 108.800 0.015 0.000 2.351 412 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.297 412 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.297 412 G C -0.319 174.655 174.900 0.123 0.000 1.054 412 G CA -0.435 44.708 45.100 0.071 0.000 1.123 412 G HN 0.056 nan 8.290 nan 0.000 0.512 413 F N 0.041 120.116 119.950 0.208 0.000 2.396 413 F HA 0.447 4.973 4.527 -0.001 0.000 0.343 413 F C 1.432 177.319 175.800 0.144 0.000 1.104 413 F CA -1.372 56.712 58.000 0.141 0.000 1.161 413 F CB 1.150 40.223 39.000 0.122 0.000 1.146 413 F HN 0.207 nan 8.300 nan 0.000 0.522 414 E N 1.392 121.779 120.200 0.311 0.000 2.110 414 E HA -0.023 4.327 4.350 -0.001 0.000 0.193 414 E C 0.348 177.055 176.600 0.179 0.000 0.950 414 E CA 0.360 56.876 56.400 0.192 0.000 0.840 414 E CB 0.022 29.786 29.700 0.108 0.000 0.809 414 E HN 0.381 nan 8.360 nan 0.000 0.465 415 K N 1.512 121.998 120.400 0.144 0.000 2.273 415 K HA 0.282 4.601 4.320 -0.001 0.000 0.287 415 K C -0.672 176.068 176.600 0.234 0.000 1.089 415 K CA 0.052 56.412 56.287 0.122 0.000 0.909 415 K CB 0.071 32.578 32.500 0.012 0.000 1.123 415 K HN -0.035 nan 8.250 nan 0.000 0.473 416 I N 5.856 126.597 120.570 0.285 0.000 2.583 416 I HA 0.092 4.262 4.170 -0.001 0.000 0.276 416 I C -0.939 175.373 176.117 0.326 0.000 1.089 416 I CA -0.911 60.620 61.300 0.384 0.000 1.103 416 I CB 1.715 40.043 38.000 0.546 0.000 1.209 416 I HN 0.294 nan 8.210 nan 0.000 0.484 417 V N 7.207 127.303 119.914 0.303 0.000 2.435 417 V HA 0.581 4.701 4.120 -0.001 0.000 0.290 417 V C -0.394 175.757 176.094 0.095 0.000 1.030 417 V CA -0.185 62.240 62.300 0.210 0.000 0.881 417 V CB 1.987 33.950 31.823 0.233 0.000 0.983 417 V HN 0.286 nan 8.190 nan 0.000 0.445 418 V N 7.241 127.170 119.914 0.025 0.000 2.567 418 V HA 0.628 4.748 4.120 -0.001 0.000 0.289 418 V C 0.149 176.261 176.094 0.031 0.000 1.049 418 V CA -0.573 61.652 62.300 -0.124 0.000 0.969 418 V CB 1.491 33.203 31.823 -0.184 0.000 0.995 418 V HN 0.964 nan 8.190 nan 0.000 0.471 419 K N 3.656 124.037 120.400 -0.032 0.000 2.477 419 K HA 0.604 4.923 4.320 -0.001 0.000 0.255 419 K C -1.463 175.155 176.600 0.029 0.000 0.952 419 K CA -0.891 55.445 56.287 0.082 0.000 0.826 419 K CB 2.808 35.336 32.500 0.047 0.000 1.331 419 K HN 0.415 nan 8.250 nan 0.000 0.437 420 L N 1.808 123.115 121.223 0.140 0.000 2.495 420 L HA 0.244 4.584 4.340 -0.001 0.000 0.248 420 L C -0.929 175.906 176.870 -0.059 0.000 1.229 420 L CA -0.184 54.650 54.840 -0.010 0.000 0.942 420 L CB 0.681 42.723 42.059 -0.028 0.000 1.242 420 L HN 0.517 nan 8.230 nan 0.000 0.484 421 S N 1.370 117.046 115.700 -0.039 0.000 2.575 421 S HA 0.263 4.732 4.470 -0.001 0.000 0.295 421 S C 0.665 175.237 174.600 -0.047 0.000 1.267 421 S CA 0.364 58.544 58.200 -0.033 0.000 1.074 421 S CB -0.190 62.996 63.200 -0.023 0.000 0.829 421 S HN 0.733 nan 8.310 nan 0.000 0.497 422 T N 0.575 115.092 114.554 -0.061 0.000 2.943 422 T HA 0.473 4.823 4.350 -0.001 0.000 0.284 422 T C 0.080 174.721 174.700 -0.097 0.000 1.015 422 T CA -1.419 60.651 62.100 -0.050 0.000 1.042 422 T CB 0.673 69.468 68.868 -0.123 0.000 1.055 422 T HN 0.665 nan 8.240 nan 0.000 0.500 423 R N 1.060 121.415 120.500 -0.242 0.000 3.958 423 R HA -0.081 4.258 4.340 -0.001 0.000 0.186 423 R C -2.508 173.459 176.300 -0.555 0.000 0.520 423 R CA -0.369 55.130 56.100 -1.002 0.000 0.917 423 R CB -1.382 28.166 30.300 -1.253 0.000 1.014 423 R HN 0.525 nan 8.270 nan 0.000 0.296 424 P HA 0.032 nan 4.420 nan 0.000 0.286 424 P C 0.457 177.638 177.300 -0.198 0.000 1.293 424 P CA -0.238 62.746 63.100 -0.194 0.000 0.770 424 P CB 0.667 32.327 31.700 -0.066 0.000 1.206 425 E N 0.810 120.943 120.200 -0.111 0.000 2.005 425 E HA -0.173 4.177 4.350 -0.001 0.000 0.198 425 E C 0.420 176.972 176.600 -0.080 0.000 1.010 425 E CA 1.789 58.134 56.400 -0.093 0.000 0.825 425 E CB -0.569 29.093 29.700 -0.062 0.000 0.769 425 E HN 0.332 nan 8.360 nan 0.000 0.456 426 K N 2.111 122.491 120.400 -0.033 0.000 2.229 426 K HA 0.157 4.477 4.320 -0.001 0.000 0.247 426 K C 0.049 176.709 176.600 0.099 0.000 1.117 426 K CA -0.406 55.884 56.287 0.006 0.000 1.036 426 K CB 0.591 33.085 32.500 -0.011 0.000 1.654 426 K HN 0.177 nan 8.250 nan 0.000 0.405 427 R N 2.211 122.763 120.500 0.087 0.000 2.603 427 R HA 0.410 4.750 4.340 -0.001 0.000 0.231 427 R C 0.921 177.444 176.300 0.372 0.000 1.263 427 R CA -0.553 55.729 56.100 0.303 0.000 1.102 427 R CB 0.132 30.477 30.300 0.075 0.000 1.527 427 R HN 0.549 nan 8.270 nan 0.000 0.554 428 I N -4.242 116.669 120.570 0.567 0.000 4.442 428 I HA 0.451 4.621 4.170 -0.001 0.000 0.331 428 I C 0.054 176.414 176.117 0.404 0.000 1.364 428 I CA -0.504 61.050 61.300 0.423 0.000 1.207 428 I CB 1.175 39.437 38.000 0.436 0.000 1.298 428 I HN 0.544 nan 8.210 nan 0.000 0.463 429 G N 1.384 110.525 108.800 0.568 0.000 2.511 429 G HA2 0.521 4.480 3.960 -0.001 0.000 0.318 429 G HA3 0.521 4.480 3.960 -0.001 0.000 0.318 429 G C -0.401 174.760 174.900 0.436 0.000 1.210 429 G CA -0.261 45.091 45.100 0.420 0.000 0.969 429 G HN 0.324 nan 8.290 nan 0.000 0.484 430 S N -0.025 115.841 115.700 0.277 0.000 2.572 430 S HA 0.080 4.550 4.470 -0.001 0.000 0.279 430 S C 0.646 175.416 174.600 0.284 0.000 1.341 430 S CA 0.296 58.626 58.200 0.216 0.000 1.043 430 S CB 1.140 64.415 63.200 0.123 0.000 0.887 430 S HN 0.515 nan 8.310 nan 0.000 0.516 431 D N 1.740 122.258 120.400 0.197 0.000 2.126 431 D HA -0.210 4.430 4.640 -0.001 0.000 0.190 431 D C 1.836 178.255 176.300 0.198 0.000 1.001 431 D CA 2.006 56.117 54.000 0.185 0.000 0.841 431 D CB -0.405 40.447 40.800 0.086 0.000 0.949 431 D HN 0.930 nan 8.370 nan 0.000 0.446 432 E N 0.681 120.955 120.200 0.123 0.000 2.169 432 E HA -0.280 4.069 4.350 -0.001 0.000 0.202 432 E C 1.791 178.432 176.600 0.068 0.000 1.016 432 E CA 1.506 57.953 56.400 0.078 0.000 0.817 432 E CB -0.431 29.293 29.700 0.040 0.000 0.736 432 E HN 0.374 nan 8.360 nan 0.000 0.462 433 M N -1.239 118.412 119.600 0.085 0.000 2.077 433 M HA -0.026 4.454 4.480 -0.001 0.000 0.261 433 M C 1.997 178.376 176.300 0.131 0.000 1.070 433 M CA 1.748 57.044 55.300 -0.006 0.000 1.125 433 M CB -0.524 32.077 32.600 0.000 0.000 1.339 433 M HN 0.157 nan 8.290 nan 0.000 0.409 434 W N 1.385 122.752 121.300 0.111 0.000 2.342 434 W HA -0.208 4.451 4.660 -0.001 0.000 0.297 434 W C 1.891 178.462 176.519 0.087 0.000 1.213 434 W CA 1.368 58.782 57.345 0.114 0.000 1.251 434 W CB -0.672 28.829 29.460 0.069 0.000 1.136 434 W HN 0.266 nan 8.180 nan 0.000 0.526 435 D N -0.562 120.012 120.400 0.290 0.000 2.120 435 D HA -0.240 4.399 4.640 -0.001 0.000 0.191 435 D C 2.085 178.479 176.300 0.157 0.000 0.994 435 D CA 1.820 55.929 54.000 0.182 0.000 0.838 435 D CB -0.753 40.122 40.800 0.124 0.000 0.976 435 D HN -0.017 nan 8.370 nan 0.000 0.447 436 R N 0.481 121.057 120.500 0.126 0.000 2.115 436 R HA -0.239 4.100 4.340 -0.001 0.000 0.239 436 R C 2.168 178.599 176.300 0.219 0.000 1.133 436 R CA 1.925 58.103 56.100 0.131 0.000 0.935 436 R CB -0.523 29.803 30.300 0.044 0.000 0.853 436 R HN 0.180 nan 8.270 nan 0.000 0.433 437 A N 1.059 124.080 122.820 0.335 0.000 1.884 437 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 437 A C 2.011 179.629 177.584 0.057 0.000 1.197 437 A CA 2.153 54.321 52.037 0.217 0.000 0.637 437 A CB -0.711 18.315 19.000 0.043 0.000 0.827 437 A HN 0.627 nan 8.150 nan 0.000 0.450 438 E N -0.495 119.764 120.200 0.098 0.000 2.017 438 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 438 E C 2.453 179.077 176.600 0.040 0.000 0.997 438 E CA 0.886 57.317 56.400 0.052 0.000 0.804 438 E CB -0.415 29.340 29.700 0.091 0.000 0.757 438 E HN 0.612 nan 8.360 nan 0.000 0.448 439 A N 2.384 125.257 122.820 0.088 0.000 1.863 439 A HA -0.340 3.980 4.320 -0.001 0.000 0.218 439 A C 1.877 179.507 177.584 0.076 0.000 1.233 439 A CA 2.302 54.398 52.037 0.098 0.000 0.655 439 A CB -1.036 18.026 19.000 0.103 0.000 0.839 439 A HN 0.200 nan 8.150 nan 0.000 0.454 440 D N -0.313 120.131 120.400 0.073 0.000 2.268 440 D HA -0.229 4.411 4.640 -0.001 0.000 0.189 440 D C 1.977 178.282 176.300 0.008 0.000 1.010 440 D CA 1.867 55.898 54.000 0.050 0.000 0.862 440 D CB -0.511 40.325 40.800 0.059 0.000 0.943 440 D HN 0.460 nan 8.370 nan 0.000 0.451 441 L N 0.689 121.895 121.223 -0.029 0.000 1.989 441 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 441 L C 2.752 179.563 176.870 -0.097 0.000 1.071 441 L CA 1.417 56.210 54.840 -0.079 0.000 0.749 441 L CB -0.559 41.429 42.059 -0.118 0.000 0.890 441 L HN 0.013 nan 8.230 nan 0.000 0.431 442 A N -0.117 122.671 122.820 -0.053 0.000 1.869 442 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 442 A C 2.296 179.917 177.584 0.063 0.000 1.203 442 A CA 2.368 54.417 52.037 0.019 0.000 0.638 442 A CB -1.160 17.989 19.000 0.248 0.000 0.831 442 A HN 0.217 nan 8.150 nan 0.000 0.450 443 V N -0.075 119.891 119.914 0.088 0.000 2.277 443 V HA -0.373 3.747 4.120 -0.001 0.000 0.253 443 V C 3.035 179.163 176.094 0.057 0.000 1.067 443 V CA 2.459 64.811 62.300 0.085 0.000 1.047 443 V CB -1.538 30.326 31.823 0.068 0.000 0.649 443 V HN 0.714 nan 8.190 nan 0.000 0.447 444 A N -0.098 122.733 122.820 0.018 0.000 1.849 444 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 444 A C 2.132 179.724 177.584 0.014 0.000 1.202 444 A CA 2.118 54.162 52.037 0.011 0.000 0.629 444 A CB -0.712 18.280 19.000 -0.012 0.000 0.834 444 A HN 0.370 nan 8.150 nan 0.000 0.447 445 L N 0.627 121.812 121.223 -0.064 0.000 1.957 445 L HA -0.282 4.058 4.340 -0.001 0.000 0.228 445 L C 2.710 179.639 176.870 0.098 0.000 1.086 445 L CA 2.734 57.526 54.840 -0.080 0.000 0.796 445 L CB -1.967 39.785 42.059 -0.512 0.000 0.900 445 L HN 0.816 nan 8.230 nan 0.000 0.439 446 E N -0.348 119.976 120.200 0.207 0.000 2.333 446 E HA -0.277 4.073 4.350 -0.001 0.000 0.200 446 E C 1.801 178.480 176.600 0.133 0.000 1.010 446 E CA 1.476 58.016 56.400 0.234 0.000 0.841 446 E CB -0.389 29.471 29.700 0.267 0.000 0.757 446 E HN 0.664 nan 8.360 nan 0.000 0.508 447 E N 0.807 121.068 120.200 0.102 0.000 2.285 447 E HA -0.083 4.267 4.350 -0.001 0.000 0.194 447 E C 0.696 177.338 176.600 0.071 0.000 0.997 447 E CA 0.770 57.215 56.400 0.075 0.000 0.845 447 E CB 0.188 29.925 29.700 0.061 0.000 0.782 447 E HN 0.257 nan 8.360 nan 0.000 0.491 448 N N 0.704 119.455 118.700 0.085 0.000 2.203 448 N HA 0.078 4.817 4.740 -0.001 0.000 0.207 448 N C -0.837 174.723 175.510 0.083 0.000 1.130 448 N CA -0.023 53.077 53.050 0.084 0.000 0.861 448 N CB 0.708 39.263 38.487 0.112 0.000 1.005 448 N HN 0.042 nan 8.380 nan 0.000 0.507 449 N N 0.700 119.458 118.700 0.097 0.000 2.758 449 N HA -0.151 4.589 4.740 -0.001 0.000 0.248 449 N C -1.168 174.412 175.510 0.116 0.000 1.076 449 N CA 0.667 53.774 53.050 0.095 0.000 0.696 449 N CB -0.987 37.533 38.487 0.055 0.000 0.979 449 N HN 0.238 nan 8.380 nan 0.000 0.550 450 I N 0.564 121.239 120.570 0.174 0.000 2.315 450 I HA 0.344 4.513 4.170 -0.001 0.000 0.291 450 I C -1.887 174.426 176.117 0.328 0.000 1.006 450 I CA -2.010 59.415 61.300 0.208 0.000 1.265 450 I CB 0.735 38.863 38.000 0.212 0.000 1.387 450 I HN -0.209 nan 8.210 nan 0.000 0.475 451 P HA 0.486 nan 4.420 nan 0.000 0.278 451 P C -0.892 176.608 177.300 0.333 0.000 1.238 451 P CA 0.027 63.247 63.100 0.200 0.000 0.794 451 P CB 0.793 32.535 31.700 0.071 0.000 0.955 452 F N -1.624 118.332 119.950 0.009 0.000 3.052 452 F HA 0.679 5.206 4.527 -0.001 0.000 0.323 452 F C -1.452 174.356 175.800 0.014 0.000 1.178 452 F CA -1.176 56.833 58.000 0.015 0.000 0.892 452 F CB 1.149 40.167 39.000 0.031 0.000 1.416 452 F HN 0.190 nan 8.300 nan 0.000 0.488 453 E N -0.007 120.331 120.200 0.229 0.000 2.331 453 E HA 0.326 4.676 4.350 -0.001 0.000 0.275 453 E C -2.034 174.789 176.600 0.371 0.000 0.895 453 E CA -1.054 55.407 56.400 0.102 0.000 0.753 453 E CB 2.300 32.031 29.700 0.051 0.000 1.216 453 E HN 0.413 nan 8.360 nan 0.000 0.434 454 Y N 1.511 121.870 120.300 0.098 0.000 2.442 454 Y HA 0.027 4.577 4.550 -0.000 0.000 0.330 454 Y C 1.180 177.115 175.900 0.058 0.000 1.129 454 Y CA -0.345 57.821 58.100 0.111 0.000 1.365 454 Y CB 0.732 39.242 38.460 0.084 0.000 1.233 454 Y HN 0.618 nan 8.280 nan 0.000 0.529 455 Q N 3.255 123.166 119.800 0.184 0.000 2.282 455 Q HA 0.248 4.588 4.340 -0.001 0.000 0.205 455 Q C -0.400 175.633 176.000 0.054 0.000 0.915 455 Q CA -0.025 55.831 55.803 0.088 0.000 0.949 455 Q CB -0.744 28.021 28.738 0.046 0.000 1.035 455 Q HN 0.698 nan 8.270 nan 0.000 0.484 456 L N 0.108 121.381 121.223 0.083 0.000 4.422 456 L HA -0.345 3.995 4.340 -0.001 0.000 0.545 456 L C 1.268 178.134 176.870 -0.006 0.000 1.042 456 L CA 1.135 56.000 54.840 0.042 0.000 0.533 456 L CB -0.747 41.354 42.059 0.069 0.000 0.674 456 L HN 0.601 nan 8.230 nan 0.000 1.072 457 G N 1.334 110.108 108.800 -0.044 0.000 2.176 457 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.253 457 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.253 457 G C 0.109 174.974 174.900 -0.058 0.000 0.979 457 G CA 0.447 45.508 45.100 -0.065 0.000 0.641 457 G HN 0.644 nan 8.290 nan 0.000 0.530 458 E N -0.662 119.513 120.200 -0.041 0.000 2.285 458 E HA 0.696 5.046 4.350 -0.001 0.000 0.254 458 E C 0.602 177.193 176.600 -0.016 0.000 1.011 458 E CA 0.774 57.158 56.400 -0.027 0.000 0.873 458 E CB 1.399 31.090 29.700 -0.015 0.000 1.229 458 E HN 1.678 nan 8.360 nan 0.000 0.422 459 G N -0.505 108.288 108.800 -0.011 0.000 2.617 459 G HA2 0.288 4.248 3.960 -0.001 0.000 0.686 459 G HA3 0.288 4.248 3.960 -0.001 0.000 0.686 459 G C -0.461 174.427 174.900 -0.020 0.000 1.214 459 G CA -0.664 44.431 45.100 -0.009 0.000 0.796 459 G HN 0.723 nan 8.290 nan 0.000 0.654 460 A N 0.904 123.598 122.820 -0.210 0.000 2.609 460 A HA 0.439 4.759 4.320 -0.001 0.000 0.232 460 A C 1.354 178.853 177.584 -0.141 0.000 1.041 460 A CA 1.272 53.009 52.037 -0.500 0.000 0.753 460 A CB -0.281 17.789 19.000 -1.550 0.000 0.966 460 A HN 2.026 nan 8.150 nan 0.000 0.510 461 F N 1.021 121.056 119.950 0.141 0.000 2.583 461 F HA -0.062 4.465 4.527 -0.001 0.000 0.297 461 F C 0.943 177.004 175.800 0.434 0.000 1.131 461 F CA 0.938 59.103 58.000 0.274 0.000 1.467 461 F CB -1.085 38.062 39.000 0.246 0.000 1.097 461 F HN 0.596 nan 8.300 nan 0.000 0.586 462 Y N -0.634 119.592 120.300 -0.124 0.000 2.584 462 Y HA 0.749 5.298 4.550 -0.001 0.000 0.254 462 Y C 0.494 176.205 175.900 -0.315 0.000 1.177 462 Y CA -1.197 56.848 58.100 -0.092 0.000 1.216 462 Y CB -0.129 38.112 38.460 -0.365 0.000 1.172 462 Y HN 0.185 nan 8.280 nan 0.000 0.529 463 G N 0.259 108.659 108.800 -0.667 0.000 2.347 463 G HA2 0.259 4.218 3.960 -0.001 0.000 0.303 463 G HA3 0.259 4.218 3.960 -0.001 0.000 0.303 463 G C -3.396 171.141 174.900 -0.605 0.000 1.481 463 G CA -1.180 43.221 45.100 -1.165 0.000 0.914 463 G HN -0.112 nan 8.290 nan 0.000 0.638 464 P HA 0.240 nan 4.420 nan 0.000 0.270 464 P C -0.817 176.388 177.300 -0.159 0.000 1.227 464 P CA 0.243 63.320 63.100 -0.039 0.000 0.788 464 P CB 1.053 32.721 31.700 -0.053 0.000 0.926 465 K N 2.032 122.368 120.400 -0.106 0.000 2.652 465 K HA 0.359 4.679 4.320 -0.001 0.000 0.249 465 K C -0.623 175.920 176.600 -0.095 0.000 0.986 465 K CA -0.601 55.613 56.287 -0.122 0.000 0.867 465 K CB 0.874 33.298 32.500 -0.128 0.000 1.201 465 K HN 0.358 nan 8.250 nan 0.000 0.450 466 I N 3.826 124.340 120.570 -0.093 0.000 2.533 466 I HA 0.049 4.219 4.170 -0.001 0.000 0.284 466 I C 0.146 176.234 176.117 -0.048 0.000 1.109 466 I CA 0.353 61.583 61.300 -0.115 0.000 1.412 466 I CB 0.769 38.721 38.000 -0.081 0.000 1.396 466 I HN 0.497 nan 8.210 nan 0.000 0.543 467 E N 6.122 126.252 120.200 -0.116 0.000 2.171 467 E HA 0.414 4.764 4.350 -0.001 0.000 0.271 467 E C -1.378 175.135 176.600 -0.146 0.000 0.916 467 E CA -0.644 55.740 56.400 -0.027 0.000 0.774 467 E CB 1.914 31.606 29.700 -0.013 0.000 1.128 467 E HN 0.286 nan 8.360 nan 0.000 0.403 468 F N 1.708 121.661 119.950 0.005 0.000 2.361 468 F HA 0.195 4.722 4.527 -0.001 0.000 0.364 468 F C 0.534 176.380 175.800 0.077 0.000 1.117 468 F CA -0.678 57.346 58.000 0.041 0.000 1.071 468 F CB 1.528 40.525 39.000 -0.005 0.000 1.188 468 F HN 0.189 nan 8.300 nan 0.000 0.464 469 T N 3.185 117.835 114.554 0.160 0.000 2.795 469 T HA 0.784 5.134 4.350 -0.001 0.000 0.282 469 T C -0.464 174.264 174.700 0.047 0.000 0.980 469 T CA -0.708 61.417 62.100 0.040 0.000 1.012 469 T CB 1.042 69.866 68.868 -0.073 0.000 0.936 469 T HN 0.412 nan 8.240 nan 0.000 0.457 470 L N 2.291 123.454 121.223 -0.100 0.000 2.313 470 L HA 0.642 4.982 4.340 -0.001 0.000 0.268 470 L C -0.884 175.841 176.870 -0.241 0.000 1.010 470 L CA -1.424 53.350 54.840 -0.109 0.000 0.814 470 L CB 1.664 43.496 42.059 -0.378 0.000 1.304 470 L HN 0.661 nan 8.230 nan 0.000 0.441 471 Y N -0.558 119.701 120.300 -0.069 0.000 2.549 471 Y HA 0.327 4.877 4.550 -0.000 0.000 0.339 471 Y C 0.165 176.083 175.900 0.031 0.000 1.053 471 Y CA -1.099 57.012 58.100 0.018 0.000 1.105 471 Y CB 1.418 39.874 38.460 -0.006 0.000 1.258 471 Y HN 0.565 nan 8.280 nan 0.000 0.478 472 D N -0.874 119.684 120.400 0.262 0.000 2.589 472 D HA 0.047 4.686 4.640 -0.001 0.000 0.268 472 D C 1.435 177.839 176.300 0.174 0.000 1.182 472 D CA -0.376 53.755 54.000 0.218 0.000 1.087 472 D CB 0.646 41.655 40.800 0.348 0.000 1.186 472 D HN 0.682 nan 8.370 nan 0.000 0.620 473 C N -0.456 118.949 119.300 0.175 0.000 2.363 473 C HA -0.144 4.316 4.460 -0.001 0.000 0.274 473 C C 1.980 177.032 174.990 0.103 0.000 1.183 473 C CA 0.664 59.759 59.018 0.129 0.000 1.771 473 C CB -1.523 26.305 27.740 0.147 0.000 2.059 473 C HN 0.469 nan 8.230 nan 0.000 0.455 474 L N 0.967 122.261 121.223 0.118 0.000 2.928 474 L HA 0.202 4.542 4.340 -0.001 0.000 0.236 474 L C 0.514 177.431 176.870 0.078 0.000 1.290 474 L CA 0.468 55.354 54.840 0.076 0.000 1.099 474 L CB -1.103 40.991 42.059 0.059 0.000 1.437 474 L HN 0.425 nan 8.230 nan 0.000 0.493 475 D N 1.762 122.229 120.400 0.111 0.000 2.706 475 D HA -0.222 4.418 4.640 -0.001 0.000 0.230 475 D C 0.380 176.813 176.300 0.221 0.000 1.184 475 D CA 0.782 54.878 54.000 0.160 0.000 0.628 475 D CB -0.114 40.716 40.800 0.050 0.000 1.019 475 D HN 0.387 nan 8.370 nan 0.000 0.415 476 R N 0.043 120.619 120.500 0.128 0.000 2.404 476 R HA 0.685 5.025 4.340 -0.001 0.000 0.291 476 R C 0.337 176.467 176.300 -0.282 0.000 1.025 476 R CA -0.284 55.757 56.100 -0.097 0.000 0.991 476 R CB 1.410 31.545 30.300 -0.275 0.000 1.053 476 R HN 0.208 nan 8.270 nan 0.000 0.479 477 A N 2.729 125.273 122.820 -0.461 0.000 2.388 477 A HA 0.319 4.638 4.320 -0.001 0.000 0.257 477 A C -1.174 175.980 177.584 -0.717 0.000 1.095 477 A CA -0.058 51.453 52.037 -0.877 0.000 0.791 477 A CB 0.196 18.886 19.000 -0.517 0.000 1.029 477 A HN 0.759 nan 8.150 nan 0.000 0.489 478 W N 0.459 121.465 121.300 -0.491 0.000 3.042 478 W HA 0.382 5.042 4.660 -0.001 0.000 0.337 478 W C -0.017 176.367 176.519 -0.224 0.000 1.086 478 W CA -0.497 56.683 57.345 -0.274 0.000 1.236 478 W CB 1.602 30.925 29.460 -0.229 0.000 1.381 478 W HN 0.779 nan 8.180 nan 0.000 0.472 479 Q N 2.641 122.535 119.800 0.156 0.000 2.293 479 Q HA 0.246 4.585 4.340 -0.001 0.000 0.263 479 Q C -0.116 175.937 176.000 0.089 0.000 1.002 479 Q CA 0.341 56.197 55.803 0.089 0.000 0.910 479 Q CB 0.955 29.736 28.738 0.071 0.000 1.185 479 Q HN 0.807 nan 8.270 nan 0.000 0.401 480 C N 2.648 122.017 119.300 0.115 0.000 2.823 480 C HA 0.426 4.886 4.460 -0.001 0.000 0.271 480 C C 1.142 176.229 174.990 0.163 0.000 1.880 480 C CA 0.341 59.434 59.018 0.124 0.000 1.844 480 C CB -0.155 27.664 27.740 0.132 0.000 1.511 480 C HN 0.980 nan 8.230 nan 0.000 0.770 481 G N -0.102 108.852 108.800 0.257 0.000 2.562 481 G HA2 0.496 4.455 3.960 -0.001 0.000 0.275 481 G HA3 0.496 4.455 3.960 -0.001 0.000 0.275 481 G C -0.677 174.322 174.900 0.164 0.000 1.196 481 G CA 0.540 45.697 45.100 0.096 0.000 0.908 481 G HN 0.518 nan 8.290 nan 0.000 0.524 482 T N -1.902 112.694 114.554 0.070 0.000 3.128 482 T HA 0.392 4.742 4.350 -0.001 0.000 0.363 482 T C -1.761 172.963 174.700 0.040 0.000 1.610 482 T CA -0.448 61.728 62.100 0.126 0.000 1.126 482 T CB 1.322 70.233 68.868 0.072 0.000 1.416 482 T HN 0.714 nan 8.240 nan 0.000 0.480 483 V N 5.233 125.183 119.914 0.061 0.000 2.482 483 V HA 0.541 4.660 4.120 -0.001 0.000 0.295 483 V C -0.566 175.505 176.094 -0.040 0.000 1.026 483 V CA -0.653 61.649 62.300 0.004 0.000 0.856 483 V CB 1.754 33.590 31.823 0.022 0.000 1.001 483 V HN 0.917 nan 8.190 nan 0.000 0.424 484 Q N 3.781 123.549 119.800 -0.054 0.000 2.337 484 Q HA 0.652 4.992 4.340 -0.001 0.000 0.266 484 Q C -1.177 174.748 176.000 -0.126 0.000 1.023 484 Q CA -0.887 54.834 55.803 -0.137 0.000 0.829 484 Q CB 3.034 31.631 28.738 -0.235 0.000 1.306 484 Q HN 0.537 nan 8.270 nan 0.000 0.449 485 L N 2.668 123.743 121.223 -0.247 0.000 2.264 485 L HA 0.323 4.663 4.340 -0.001 0.000 0.287 485 L C -1.070 175.518 176.870 -0.471 0.000 1.039 485 L CA -0.082 54.543 54.840 -0.358 0.000 0.829 485 L CB 0.814 42.621 42.059 -0.420 0.000 1.211 485 L HN 0.529 nan 8.230 nan 0.000 0.427 486 D N 3.371 123.590 120.400 -0.301 0.000 2.232 486 D HA 0.149 4.788 4.640 -0.001 0.000 0.242 486 D C 0.099 176.240 176.300 -0.265 0.000 1.093 486 D CA -0.031 53.878 54.000 -0.151 0.000 0.845 486 D CB 0.961 41.928 40.800 0.277 0.000 1.124 486 D HN 0.411 nan 8.370 nan 0.000 0.467 487 F N 1.127 121.040 119.950 -0.062 0.000 2.727 487 F HA 0.116 4.643 4.527 -0.001 0.000 0.302 487 F C 2.096 177.912 175.800 0.028 0.000 1.107 487 F CA -0.139 57.841 58.000 -0.034 0.000 1.277 487 F CB 0.282 39.224 39.000 -0.097 0.000 1.079 487 F HN 0.241 nan 8.300 nan 0.000 0.594 488 S N 0.433 116.273 115.700 0.234 0.000 2.289 488 S HA 0.037 4.507 4.470 -0.001 0.000 0.193 488 S C 2.088 176.808 174.600 0.200 0.000 1.002 488 S CA 0.343 58.675 58.200 0.219 0.000 0.951 488 S CB -0.665 62.687 63.200 0.252 0.000 0.920 488 S HN 0.114 nan 8.310 nan 0.000 0.502 489 L N 2.605 123.950 121.223 0.203 0.000 2.143 489 L HA -0.236 4.104 4.340 -0.001 0.000 0.231 489 L C -0.604 176.351 176.870 0.141 0.000 1.106 489 L CA 1.882 56.819 54.840 0.162 0.000 0.827 489 L CB -2.415 39.715 42.059 0.119 0.000 0.915 489 L HN 0.321 nan 8.230 nan 0.000 0.448 490 P HA -0.217 nan 4.420 nan 0.000 0.217 490 P C 1.715 179.104 177.300 0.149 0.000 1.148 490 P CA 2.387 65.583 63.100 0.161 0.000 0.834 490 P CB -0.021 31.787 31.700 0.179 0.000 0.783 491 S N -0.412 115.375 115.700 0.145 0.000 2.387 491 S HA -0.023 4.446 4.470 -0.001 0.000 0.221 491 S C 2.180 176.844 174.600 0.107 0.000 1.041 491 S CA 0.115 58.388 58.200 0.121 0.000 0.959 491 S CB -0.768 62.502 63.200 0.117 0.000 0.843 491 S HN -0.060 nan 8.310 nan 0.000 0.488 492 R N 0.939 121.511 120.500 0.120 0.000 2.140 492 R HA -0.038 4.302 4.340 -0.001 0.000 0.250 492 R C 1.414 177.763 176.300 0.081 0.000 1.150 492 R CA 1.570 57.736 56.100 0.110 0.000 0.966 492 R CB -0.756 29.628 30.300 0.141 0.000 0.869 492 R HN 0.494 nan 8.270 nan 0.000 0.445 493 L N 1.722 122.991 121.223 0.077 0.000 2.791 493 L HA 0.140 4.480 4.340 -0.001 0.000 0.239 493 L C -0.111 176.792 176.870 0.056 0.000 1.203 493 L CA -0.318 54.550 54.840 0.047 0.000 1.002 493 L CB -0.046 42.030 42.059 0.029 0.000 1.295 493 L HN 0.081 nan 8.230 nan 0.000 0.504 494 S N 0.359 116.100 115.700 0.068 0.000 3.509 494 S HA -0.121 4.348 4.470 -0.001 0.000 0.314 494 S C 0.158 174.809 174.600 0.085 0.000 0.844 494 S CA 0.354 58.596 58.200 0.069 0.000 1.361 494 S CB -1.288 61.937 63.200 0.043 0.000 1.359 494 S HN 0.517 nan 8.310 nan 0.000 0.501 495 A N 2.346 125.246 122.820 0.134 0.000 2.350 495 A HA 1.004 5.323 4.320 -0.001 0.000 0.318 495 A C 0.287 178.006 177.584 0.226 0.000 1.132 495 A CA -0.161 52.005 52.037 0.214 0.000 0.811 495 A CB 1.866 21.040 19.000 0.291 0.000 1.313 495 A HN 2.263 nan 8.150 nan 0.000 0.454 496 S N -1.047 114.822 115.700 0.281 0.000 2.611 496 S HA 0.674 5.144 4.470 -0.001 0.000 0.270 496 S C -1.079 173.676 174.600 0.259 0.000 1.131 496 S CA -0.505 57.831 58.200 0.227 0.000 0.826 496 S CB 0.418 63.654 63.200 0.061 0.000 1.095 496 S HN 1.952 nan 8.310 nan 0.000 0.461 497 Y N -1.189 119.180 120.300 0.114 0.000 2.669 497 Y HA 0.885 5.435 4.550 -0.001 0.000 0.335 497 Y C -1.304 174.635 175.900 0.064 0.000 1.116 497 Y CA -1.675 56.473 58.100 0.079 0.000 1.081 497 Y CB 0.594 39.141 38.460 0.145 0.000 1.297 497 Y HN 0.581 nan 8.280 nan 0.000 0.484 498 V N 2.156 122.127 119.914 0.096 0.000 2.370 498 V HA 0.710 4.829 4.120 -0.001 0.000 0.283 498 V C 0.666 176.892 176.094 0.220 0.000 1.023 498 V CA -0.226 62.090 62.300 0.027 0.000 0.857 498 V CB 0.574 32.400 31.823 0.006 0.000 0.985 498 V HN 1.141 nan 8.190 nan 0.000 0.443 499 G N 2.763 111.660 108.800 0.163 0.000 2.563 499 G HA2 0.365 4.324 3.960 -0.001 0.000 0.283 499 G HA3 0.365 4.324 3.960 -0.001 0.000 0.283 499 G C 0.421 175.549 174.900 0.380 0.000 1.309 499 G CA -0.259 45.053 45.100 0.354 0.000 1.022 499 G HN 0.747 nan 8.290 nan 0.000 0.501 500 E N 0.094 120.453 120.200 0.264 0.000 2.204 500 E HA -0.061 4.289 4.350 -0.001 0.000 0.194 500 E C 1.767 178.438 176.600 0.119 0.000 0.989 500 E CA 1.113 57.651 56.400 0.229 0.000 0.824 500 E CB 0.058 29.800 29.700 0.070 0.000 0.756 500 E HN 0.615 nan 8.360 nan 0.000 0.477 501 D N 0.406 120.851 120.400 0.076 0.000 2.348 501 D HA -0.129 4.510 4.640 -0.001 0.000 0.248 501 D C -0.113 176.209 176.300 0.036 0.000 1.142 501 D CA 0.215 54.239 54.000 0.040 0.000 0.904 501 D CB -0.709 40.102 40.800 0.019 0.000 0.901 501 D HN 0.023 nan 8.370 nan 0.000 0.523 502 N N 0.571 119.307 118.700 0.060 0.000 2.708 502 N HA -0.206 4.534 4.740 -0.001 0.000 0.251 502 N C -1.076 174.438 175.510 0.006 0.000 1.017 502 N CA 0.742 53.814 53.050 0.035 0.000 0.742 502 N CB -0.450 38.051 38.487 0.023 0.000 0.943 502 N HN 0.339 nan 8.380 nan 0.000 0.539 503 E N 0.199 120.396 120.200 -0.005 0.000 2.227 503 E HA 0.335 4.685 4.350 -0.001 0.000 0.268 503 E C -0.083 176.457 176.600 -0.100 0.000 0.907 503 E CA -0.774 55.601 56.400 -0.042 0.000 0.786 503 E CB 1.035 30.712 29.700 -0.038 0.000 1.191 503 E HN 0.134 nan 8.360 nan 0.000 0.411 504 R N 2.035 122.475 120.500 -0.099 0.000 2.401 504 R HA 0.220 4.560 4.340 -0.001 0.000 0.299 504 R C -0.030 176.153 176.300 -0.195 0.000 1.064 504 R CA 0.248 56.268 56.100 -0.134 0.000 1.000 504 R CB 0.349 30.606 30.300 -0.073 0.000 0.973 504 R HN 0.297 nan 8.270 nan 0.000 0.438 505 K N 2.035 122.217 120.400 -0.363 0.000 2.468 505 K HA 0.301 4.621 4.320 -0.001 0.000 0.252 505 K C -0.704 175.760 176.600 -0.227 0.000 0.932 505 K CA -0.899 55.155 56.287 -0.388 0.000 0.794 505 K CB 2.779 34.858 32.500 -0.702 0.000 1.241 505 K HN 0.162 nan 8.250 nan 0.000 0.428 506 V N 4.613 124.545 119.914 0.030 0.000 2.530 506 V HA 0.174 4.294 4.120 -0.001 0.000 0.282 506 V C -1.616 174.693 176.094 0.360 0.000 1.048 506 V CA -1.246 61.164 62.300 0.183 0.000 0.997 506 V CB 0.834 32.747 31.823 0.150 0.000 0.987 506 V HN 0.685 nan 8.190 nan 0.000 0.477 507 P HA 0.296 nan 4.420 nan 0.000 0.276 507 P C -0.808 176.642 177.300 0.250 0.000 1.252 507 P CA -0.241 63.090 63.100 0.386 0.000 0.802 507 P CB 1.267 33.115 31.700 0.247 0.000 1.035 508 V N 1.890 121.910 119.914 0.176 0.000 2.644 508 V HA 0.422 4.541 4.120 -0.001 0.000 0.295 508 V C 0.580 176.653 176.094 -0.036 0.000 1.053 508 V CA -0.423 61.945 62.300 0.112 0.000 0.987 508 V CB 0.930 32.810 31.823 0.094 0.000 1.006 508 V HN 0.605 nan 8.190 nan 0.000 0.472 509 M N 4.976 124.502 119.600 -0.123 0.000 2.197 509 M HA 0.592 5.072 4.480 -0.001 0.000 0.301 509 M C -1.566 174.588 176.300 -0.243 0.000 0.987 509 M CA -0.369 54.769 55.300 -0.270 0.000 0.921 509 M CB 1.423 33.853 32.600 -0.283 0.000 1.569 509 M HN 0.539 nan 8.290 nan 0.000 0.431 510 I N 5.098 125.498 120.570 -0.284 0.000 2.321 510 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 510 I C -0.113 175.903 176.117 -0.170 0.000 0.998 510 I CA -0.669 60.527 61.300 -0.173 0.000 1.227 510 I CB 0.904 38.802 38.000 -0.170 0.000 1.368 510 I HN 0.643 nan 8.210 nan 0.000 0.466 511 H N 6.948 125.955 119.070 -0.104 0.000 2.482 511 H HA 0.595 5.150 4.556 -0.001 0.000 0.344 511 H C -0.228 174.989 175.328 -0.185 0.000 1.151 511 H CA -0.715 55.238 56.048 -0.159 0.000 1.300 511 H CB 1.769 31.564 29.762 0.054 0.000 1.494 511 H HN 0.434 nan 8.280 nan 0.000 0.542 512 R N 1.121 121.542 120.500 -0.132 0.000 2.764 512 R HA 0.432 4.772 4.340 -0.001 0.000 0.250 512 R C -2.469 173.759 176.300 -0.121 0.000 1.122 512 R CA -0.579 55.462 56.100 -0.098 0.000 1.022 512 R CB 0.804 31.053 30.300 -0.085 0.000 1.266 512 R HN 0.707 nan 8.270 nan 0.000 0.454 513 A N 4.707 127.464 122.820 -0.106 0.000 2.359 513 A HA 0.603 4.923 4.320 -0.001 0.000 0.303 513 A C -0.024 177.464 177.584 -0.160 0.000 1.066 513 A CA -0.661 51.304 52.037 -0.119 0.000 0.730 513 A CB 1.026 19.992 19.000 -0.056 0.000 1.211 513 A HN 0.536 nan 8.150 nan 0.000 0.439 514 I N 1.874 122.313 120.570 -0.218 0.000 2.315 514 I HA -0.040 4.130 4.170 -0.001 0.000 0.233 514 I C 2.258 178.329 176.117 -0.077 0.000 1.067 514 I CA 1.086 62.240 61.300 -0.243 0.000 1.376 514 I CB -0.411 37.411 38.000 -0.296 0.000 1.143 514 I HN 0.754 nan 8.210 nan 0.000 0.421 515 L N -0.341 120.771 121.223 -0.185 0.000 2.265 515 L HA -0.028 4.312 4.340 -0.001 0.000 0.215 515 L C 1.923 178.786 176.870 -0.012 0.000 1.117 515 L CA 1.102 55.792 54.840 -0.249 0.000 0.782 515 L CB -1.106 40.520 42.059 -0.723 0.000 0.914 515 L HN 0.641 nan 8.230 nan 0.000 0.441 516 G N -0.377 108.386 108.800 -0.062 0.000 4.677 516 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.215 516 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.215 516 G C 0.335 175.208 174.900 -0.045 0.000 1.506 516 G CA 0.180 45.268 45.100 -0.019 0.000 1.016 516 G HN 0.448 nan 8.290 nan 0.000 0.653 517 S N -0.218 115.440 115.700 -0.070 0.000 2.572 517 S HA 0.611 5.080 4.470 -0.001 0.000 0.274 517 S C 1.270 175.797 174.600 -0.121 0.000 1.150 517 S CA 0.428 58.593 58.200 -0.057 0.000 0.944 517 S CB 1.296 64.403 63.200 -0.155 0.000 1.071 517 S HN 0.427 nan 8.310 nan 0.000 0.479 518 M N 3.023 122.498 119.600 -0.209 0.000 2.073 518 M HA -0.097 4.383 4.480 -0.001 0.000 0.258 518 M C 2.071 178.206 176.300 -0.276 0.000 1.070 518 M CA 1.960 56.970 55.300 -0.483 0.000 1.103 518 M CB -1.548 30.396 32.600 -1.092 0.000 1.321 518 M HN 0.870 nan 8.290 nan 0.000 0.405 519 E N -0.501 119.684 120.200 -0.024 0.000 2.072 519 E HA -0.205 4.145 4.350 -0.001 0.000 0.191 519 E C 2.122 178.690 176.600 -0.052 0.000 0.985 519 E CA 1.130 57.624 56.400 0.156 0.000 0.801 519 E CB -0.765 29.085 29.700 0.250 0.000 0.750 519 E HN 0.549 nan 8.360 nan 0.000 0.452 520 R N 0.223 120.638 120.500 -0.142 0.000 2.088 520 R HA -0.159 4.181 4.340 -0.001 0.000 0.232 520 R C 2.403 178.577 176.300 -0.210 0.000 1.136 520 R CA 1.591 57.522 56.100 -0.281 0.000 0.926 520 R CB -0.578 29.534 30.300 -0.314 0.000 0.837 520 R HN 0.161 nan 8.270 nan 0.000 0.429 521 F N 1.305 121.104 119.950 -0.252 0.000 2.154 521 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 521 F C 2.020 177.744 175.800 -0.127 0.000 1.087 521 F CA 1.497 59.378 58.000 -0.199 0.000 1.274 521 F CB -0.184 38.706 39.000 -0.184 0.000 1.009 521 F HN 0.093 nan 8.300 nan 0.000 0.485 522 I N -0.226 120.429 120.570 0.142 0.000 2.163 522 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 522 I C 2.724 178.859 176.117 0.030 0.000 1.085 522 I CA 1.488 62.859 61.300 0.118 0.000 1.347 522 I CB -1.285 36.793 38.000 0.130 0.000 1.044 522 I HN 0.308 nan 8.210 nan 0.000 0.408 523 G N 1.514 110.219 108.800 -0.158 0.000 2.529 523 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.219 523 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.219 523 G C 1.489 176.207 174.900 -0.303 0.000 1.177 523 G CA 0.737 45.572 45.100 -0.442 0.000 0.773 523 G HN 0.198 nan 8.290 nan 0.000 0.573 524 I N 1.080 121.464 120.570 -0.311 0.000 2.163 524 I HA -0.110 4.060 4.170 -0.001 0.000 0.243 524 I C 2.924 179.006 176.117 -0.057 0.000 1.085 524 I CA 0.647 61.792 61.300 -0.259 0.000 1.347 524 I CB -1.308 36.399 38.000 -0.489 0.000 1.044 524 I HN 0.169 nan 8.210 nan 0.000 0.408 525 L N 0.099 121.334 121.223 0.021 0.000 2.012 525 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 525 L C 2.581 179.698 176.870 0.411 0.000 1.073 525 L CA 2.034 57.083 54.840 0.349 0.000 0.748 525 L CB -1.223 41.045 42.059 0.348 0.000 0.891 525 L HN 0.295 nan 8.230 nan 0.000 0.431 526 T N -1.271 113.501 114.554 0.363 0.000 2.652 526 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 526 T C 1.698 176.507 174.700 0.182 0.000 1.039 526 T CA 1.276 63.552 62.100 0.293 0.000 1.153 526 T CB -0.310 68.785 68.868 0.378 0.000 0.863 526 T HN 0.307 nan 8.240 nan 0.000 0.428 527 E N 1.160 121.465 120.200 0.175 0.000 2.035 527 E HA -0.200 4.150 4.350 -0.001 0.000 0.204 527 E C 2.100 178.765 176.600 0.108 0.000 1.025 527 E CA 1.603 58.092 56.400 0.148 0.000 0.835 527 E CB -0.470 29.308 29.700 0.129 0.000 0.764 527 E HN 0.661 nan 8.360 nan 0.000 0.457 528 E N 0.165 120.434 120.200 0.115 0.000 1.928 528 E HA -0.214 4.136 4.350 -0.001 0.000 0.215 528 E C 1.868 178.447 176.600 -0.034 0.000 0.964 528 E CA 1.724 58.143 56.400 0.031 0.000 0.882 528 E CB -0.424 29.319 29.700 0.071 0.000 0.814 528 E HN 0.116 nan 8.360 nan 0.000 0.565 529 F N 0.629 120.579 119.950 -0.000 0.000 2.244 529 F HA -0.178 4.348 4.527 -0.000 0.000 0.301 529 F C 1.554 177.326 175.800 -0.046 0.000 1.050 529 F CA 0.982 58.948 58.000 -0.057 0.000 1.345 529 F CB -1.118 37.793 39.000 -0.147 0.000 1.070 529 F HN 0.326 nan 8.300 nan 0.000 0.519 530 A N 0.042 122.914 122.820 0.087 0.000 2.519 530 A HA 0.124 4.444 4.320 -0.001 0.000 0.297 530 A C 1.570 179.239 177.584 0.141 0.000 1.472 530 A CA 1.020 53.109 52.037 0.087 0.000 0.739 530 A CB -1.818 17.225 19.000 0.071 0.000 1.096 530 A HN 1.830 nan 8.150 nan 0.000 0.414 531 G N -2.524 106.139 108.800 -0.230 0.000 2.179 531 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.260 531 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.260 531 G C 0.029 174.559 174.900 -0.616 0.000 0.977 531 G CA 0.564 45.398 45.100 -0.444 0.000 0.641 531 G HN 1.470 nan 8.290 nan 0.000 0.533 532 F N 1.210 120.893 119.950 -0.445 0.000 2.701 532 F HA 0.570 5.096 4.527 -0.000 0.000 0.315 532 F C 0.586 176.293 175.800 -0.155 0.000 1.277 532 F CA -1.797 56.083 58.000 -0.201 0.000 1.180 532 F CB -0.196 38.773 39.000 -0.051 0.000 1.273 532 F HN 0.001 nan 8.300 nan 0.000 0.532 533 F N 1.635 121.556 119.950 -0.049 0.000 2.607 533 F HA 0.204 4.731 4.527 -0.000 0.000 0.374 533 F C -1.577 174.025 175.800 -0.329 0.000 1.104 533 F CA -2.278 55.489 58.000 -0.388 0.000 1.296 533 F CB -0.380 38.371 39.000 -0.415 0.000 1.085 533 F HN 0.097 nan 8.300 nan 0.000 0.584 534 P HA 0.002 nan 4.420 nan 0.000 0.269 534 P C 0.909 178.134 177.300 -0.124 0.000 1.217 534 P CA 0.289 63.311 63.100 -0.130 0.000 0.783 534 P CB 0.427 32.048 31.700 -0.133 0.000 0.898 535 T N 0.753 115.334 114.554 0.045 0.000 2.620 535 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 535 T C 1.460 176.208 174.700 0.079 0.000 1.044 535 T CA 1.913 64.063 62.100 0.083 0.000 1.161 535 T CB -0.818 68.172 68.868 0.204 0.000 0.862 535 T HN 0.637 nan 8.240 nan 0.000 0.438 536 W N 1.201 122.470 121.300 -0.051 0.000 2.342 536 W HA -0.023 4.637 4.660 -0.001 0.000 0.297 536 W C 1.436 177.883 176.519 -0.120 0.000 1.213 536 W CA 0.557 57.855 57.345 -0.079 0.000 1.251 536 W CB -1.256 28.143 29.460 -0.102 0.000 1.136 536 W HN 0.248 nan 8.180 nan 0.000 0.526 537 L N 1.422 122.086 121.223 -0.931 0.000 2.591 537 L HA 0.311 4.650 4.340 -0.001 0.000 0.228 537 L C 1.378 177.917 176.870 -0.552 0.000 1.133 537 L CA -0.102 54.118 54.840 -1.034 0.000 0.880 537 L CB -0.568 40.524 42.059 -1.611 0.000 1.033 537 L HN -0.085 nan 8.230 nan 0.000 0.450 538 A N 0.096 122.740 122.820 -0.293 0.000 2.404 538 A HA 0.289 4.608 4.320 -0.001 0.000 0.273 538 A C -1.605 175.903 177.584 -0.127 0.000 1.144 538 A CA -1.161 50.788 52.037 -0.146 0.000 0.806 538 A CB 0.174 19.142 19.000 -0.053 0.000 1.080 538 A HN 0.012 nan 8.150 nan 0.000 0.509 539 P HA -0.138 nan 4.420 nan 0.000 0.217 539 P C 0.167 177.451 177.300 -0.026 0.000 1.158 539 P CA 1.269 64.328 63.100 -0.069 0.000 0.887 539 P CB 0.141 31.828 31.700 -0.021 0.000 0.792 540 V N -0.905 119.000 119.914 -0.015 0.000 2.604 540 V HA 0.170 4.290 4.120 -0.001 0.000 0.305 540 V C 0.851 176.938 176.094 -0.012 0.000 1.043 540 V CA -0.211 62.081 62.300 -0.014 0.000 0.888 540 V CB 1.803 33.611 31.823 -0.026 0.000 0.995 540 V HN -0.056 nan 8.190 nan 0.000 0.429 541 Q N 2.237 122.041 119.800 0.007 0.000 2.394 541 Q HA 0.319 4.658 4.340 -0.001 0.000 0.218 541 Q C -0.301 175.749 176.000 0.084 0.000 0.907 541 Q CA 0.555 56.386 55.803 0.048 0.000 0.919 541 Q CB 1.393 30.175 28.738 0.073 0.000 1.051 541 Q HN 0.586 nan 8.270 nan 0.000 0.538 542 V N 0.077 120.015 119.914 0.039 0.000 3.159 542 V HA 0.486 4.606 4.120 -0.001 0.000 0.308 542 V C -1.023 175.044 176.094 -0.045 0.000 1.190 542 V CA -0.895 61.431 62.300 0.044 0.000 1.037 542 V CB 2.651 34.502 31.823 0.047 0.000 1.060 542 V HN -0.195 nan 8.190 nan 0.000 0.437 543 V N 3.124 123.000 119.914 -0.064 0.000 2.668 543 V HA 0.552 4.671 4.120 -0.001 0.000 0.304 543 V C -0.890 175.158 176.094 -0.076 0.000 1.071 543 V CA -0.299 61.907 62.300 -0.156 0.000 0.894 543 V CB 1.967 33.563 31.823 -0.379 0.000 1.008 543 V HN 0.675 nan 8.190 nan 0.000 0.425 544 I N 6.107 126.635 120.570 -0.070 0.000 2.406 544 I HA 0.643 4.813 4.170 -0.001 0.000 0.290 544 I C -0.278 175.827 176.117 -0.020 0.000 0.999 544 I CA -0.466 60.808 61.300 -0.043 0.000 1.124 544 I CB 1.740 39.697 38.000 -0.072 0.000 1.289 544 I HN 0.642 nan 8.210 nan 0.000 0.441 545 M N 4.997 124.605 119.600 0.013 0.000 2.501 545 M HA 0.536 5.015 4.480 -0.001 0.000 0.293 545 M C -1.510 174.818 176.300 0.046 0.000 1.192 545 M CA -0.846 54.477 55.300 0.038 0.000 0.886 545 M CB 2.341 34.987 32.600 0.077 0.000 1.710 545 M HN 0.436 nan 8.290 nan 0.000 0.457 546 N N 2.436 121.164 118.700 0.047 0.000 2.508 546 N HA 0.428 5.168 4.740 -0.001 0.000 0.285 546 N C 0.012 175.557 175.510 0.057 0.000 1.144 546 N CA -0.607 52.479 53.050 0.060 0.000 0.978 546 N CB 2.031 40.552 38.487 0.057 0.000 1.180 546 N HN 0.961 nan 8.380 nan 0.000 0.484 547 I N -0.924 119.682 120.570 0.060 0.000 2.585 547 I HA -0.049 4.121 4.170 -0.001 0.000 0.254 547 I C 1.246 177.390 176.117 0.046 0.000 1.129 547 I CA 0.802 62.134 61.300 0.054 0.000 1.455 547 I CB 0.085 38.116 38.000 0.053 0.000 1.111 547 I HN 0.663 nan 8.210 nan 0.000 0.433 548 T N -1.297 113.283 114.554 0.044 0.000 2.864 548 T HA 0.195 4.545 4.350 -0.001 0.000 0.289 548 T C -0.400 174.322 174.700 0.036 0.000 1.082 548 T CA -0.573 61.548 62.100 0.036 0.000 1.009 548 T CB 1.539 70.426 68.868 0.031 0.000 1.234 548 T HN -0.067 nan 8.240 nan 0.000 0.526 549 D N 0.964 121.382 120.400 0.029 0.000 2.390 549 D HA 0.110 4.750 4.640 -0.001 0.000 0.235 549 D C 1.464 177.783 176.300 0.031 0.000 1.040 549 D CA 0.590 54.606 54.000 0.028 0.000 0.923 549 D CB 0.101 40.914 40.800 0.022 0.000 0.886 549 D HN 0.313 nan 8.370 nan 0.000 0.532 550 S N 0.607 116.328 115.700 0.034 0.000 2.294 550 S HA -0.102 4.367 4.470 -0.001 0.000 0.203 550 S C 1.560 176.191 174.600 0.052 0.000 1.022 550 S CA 0.353 58.573 58.200 0.034 0.000 0.955 550 S CB -0.258 62.958 63.200 0.026 0.000 0.943 550 S HN 0.165 nan 8.310 nan 0.000 0.472 551 Q N 2.422 122.262 119.800 0.068 0.000 2.576 551 Q HA -0.014 4.326 4.340 -0.001 0.000 0.218 551 Q C 1.879 177.959 176.000 0.133 0.000 0.983 551 Q CA 0.844 56.721 55.803 0.124 0.000 0.920 551 Q CB -0.914 27.917 28.738 0.155 0.000 0.973 551 Q HN 0.636 nan 8.270 nan 0.000 0.528 552 S N 0.194 115.942 115.700 0.080 0.000 2.400 552 S HA -0.301 4.169 4.470 -0.001 0.000 0.232 552 S C 1.857 176.491 174.600 0.057 0.000 1.025 552 S CA 1.346 59.580 58.200 0.057 0.000 0.993 552 S CB -0.155 63.068 63.200 0.038 0.000 0.808 552 S HN 0.579 nan 8.310 nan 0.000 0.478 553 E N -0.065 120.180 120.200 0.076 0.000 2.076 553 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 553 E C 1.863 178.525 176.600 0.104 0.000 0.979 553 E CA 0.744 57.187 56.400 0.072 0.000 0.807 553 E CB -0.302 29.439 29.700 0.069 0.000 0.761 553 E HN 0.693 nan 8.360 nan 0.000 0.454 554 Y N 0.713 121.016 120.300 0.006 0.000 2.483 554 Y HA -0.119 4.430 4.550 -0.001 0.000 0.291 554 Y C 1.650 177.553 175.900 0.005 0.000 1.143 554 Y CA 0.729 58.832 58.100 0.005 0.000 1.289 554 Y CB 0.034 38.497 38.460 0.006 0.000 0.983 554 Y HN -0.087 nan 8.280 nan 0.000 0.556 555 V N 0.243 120.119 119.914 -0.064 0.000 2.379 555 V HA -0.246 3.874 4.120 -0.001 0.000 0.243 555 V C 1.885 177.909 176.094 -0.117 0.000 1.035 555 V CA 2.036 64.252 62.300 -0.140 0.000 1.035 555 V CB -0.606 31.193 31.823 -0.041 0.000 0.673 555 V HN 0.409 nan 8.190 nan 0.000 0.457 556 N N 0.028 118.697 118.700 -0.052 0.000 2.149 556 N HA -0.262 4.478 4.740 -0.001 0.000 0.188 556 N C 1.813 177.291 175.510 -0.053 0.000 1.019 556 N CA 1.397 54.424 53.050 -0.038 0.000 0.857 556 N CB -0.069 38.412 38.487 -0.010 0.000 0.997 556 N HN 0.522 nan 8.380 nan 0.000 0.426 557 E N 1.226 121.390 120.200 -0.059 0.000 2.026 557 E HA -0.200 4.150 4.350 -0.001 0.000 0.206 557 E C 1.704 178.238 176.600 -0.109 0.000 1.028 557 E CA 1.365 57.730 56.400 -0.059 0.000 0.845 557 E CB -0.279 29.403 29.700 -0.031 0.000 0.772 557 E HN 0.141 nan 8.360 nan 0.000 0.462 558 L N 0.605 121.696 121.223 -0.220 0.000 2.056 558 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 558 L C 2.727 179.521 176.870 -0.125 0.000 1.078 558 L CA 2.273 56.989 54.840 -0.206 0.000 0.749 558 L CB -1.430 40.431 42.059 -0.330 0.000 0.901 558 L HN 0.469 nan 8.230 nan 0.000 0.433 559 T N -3.559 110.927 114.554 -0.112 0.000 2.849 559 T HA -0.294 4.056 4.350 -0.001 0.000 0.270 559 T C 1.790 176.459 174.700 -0.053 0.000 1.066 559 T CA 1.430 63.486 62.100 -0.073 0.000 1.130 559 T CB -0.262 68.570 68.868 -0.061 0.000 0.864 559 T HN 0.235 nan 8.240 nan 0.000 0.481 560 Q N 1.906 121.675 119.800 -0.052 0.000 1.941 560 Q HA 0.043 4.383 4.340 -0.001 0.000 0.201 560 Q C 2.376 178.357 176.000 -0.031 0.000 0.982 560 Q CA 1.823 57.606 55.803 -0.033 0.000 0.839 560 Q CB -0.615 28.107 28.738 -0.027 0.000 0.904 560 Q HN 0.552 nan 8.270 nan 0.000 0.427 561 K N -0.655 119.724 120.400 -0.036 0.000 2.144 561 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 561 K C 1.848 178.431 176.600 -0.029 0.000 1.047 561 K CA 1.536 57.806 56.287 -0.029 0.000 0.927 561 K CB -0.193 32.286 32.500 -0.035 0.000 0.716 561 K HN 0.196 nan 8.250 nan 0.000 0.454 562 L N -0.004 121.196 121.223 -0.038 0.000 2.179 562 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 562 L C 2.383 179.241 176.870 -0.020 0.000 1.096 562 L CA 1.339 56.160 54.840 -0.032 0.000 0.779 562 L CB -0.630 41.403 42.059 -0.042 0.000 0.922 562 L HN 0.089 nan 8.230 nan 0.000 0.443 563 S N -0.420 115.268 115.700 -0.020 0.000 2.383 563 S HA -0.136 4.333 4.470 -0.001 0.000 0.227 563 S C 1.808 176.404 174.600 -0.006 0.000 1.026 563 S CA 1.274 59.468 58.200 -0.011 0.000 0.981 563 S CB -0.202 62.991 63.200 -0.012 0.000 0.818 563 S HN 0.520 nan 8.310 nan 0.000 0.472 564 N N 1.864 120.558 118.700 -0.008 0.000 2.331 564 N HA 0.059 4.799 4.740 -0.001 0.000 0.180 564 N C 1.726 177.234 175.510 -0.004 0.000 1.019 564 N CA 1.059 54.106 53.050 -0.005 0.000 0.881 564 N CB -0.679 37.804 38.487 -0.006 0.000 0.972 564 N HN 0.478 nan 8.380 nan 0.000 0.435 565 A N 0.586 123.402 122.820 -0.007 0.000 2.178 565 A HA 0.214 4.534 4.320 -0.001 0.000 0.218 565 A C 1.477 179.061 177.584 -0.000 0.000 1.157 565 A CA 1.160 53.193 52.037 -0.006 0.000 0.689 565 A CB -0.634 18.358 19.000 -0.012 0.000 0.787 565 A HN 0.372 nan 8.150 nan 0.000 0.465 566 G N -1.282 107.519 108.800 0.002 0.000 2.204 566 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.244 566 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.244 566 G C -0.134 174.775 174.900 0.014 0.000 1.062 566 G CA 0.187 45.292 45.100 0.009 0.000 0.798 566 G HN 0.474 nan 8.290 nan 0.000 0.496 567 I N 0.392 120.968 120.570 0.009 0.000 2.378 567 I HA 0.332 4.502 4.170 -0.001 0.000 0.291 567 I C 1.032 177.156 176.117 0.012 0.000 0.992 567 I CA -0.982 60.327 61.300 0.016 0.000 1.154 567 I CB 1.245 39.250 38.000 0.009 0.000 1.315 567 I HN 0.022 nan 8.210 nan 0.000 0.448 568 R N 5.127 125.639 120.500 0.019 0.000 2.540 568 R HA 0.173 4.513 4.340 -0.001 0.000 0.317 568 R C -0.525 175.776 176.300 0.002 0.000 1.233 568 R CA 0.057 56.163 56.100 0.011 0.000 1.003 568 R CB 0.156 30.462 30.300 0.010 0.000 1.034 568 R HN 0.373 nan 8.270 nan 0.000 0.483 569 V N 2.743 122.652 119.914 -0.008 0.000 3.001 569 V HA 0.561 4.681 4.120 -0.001 0.000 0.314 569 V C -0.966 175.107 176.094 -0.034 0.000 1.099 569 V CA -0.750 61.536 62.300 -0.023 0.000 0.989 569 V CB 2.326 34.133 31.823 -0.026 0.000 1.040 569 V HN 0.609 nan 8.190 nan 0.000 0.434 570 K N 2.836 123.203 120.400 -0.055 0.000 2.532 570 K HA 0.760 5.080 4.320 -0.001 0.000 0.265 570 K C -1.345 175.213 176.600 -0.069 0.000 0.948 570 K CA -0.569 55.684 56.287 -0.056 0.000 0.842 570 K CB 2.355 34.818 32.500 -0.061 0.000 1.392 570 K HN 0.868 nan 8.250 nan 0.000 0.436 571 A N 1.261 124.053 122.820 -0.046 0.000 2.303 571 A HA 0.293 4.613 4.320 -0.001 0.000 0.320 571 A C -0.869 176.707 177.584 -0.013 0.000 1.192 571 A CA -0.389 51.626 52.037 -0.037 0.000 0.821 571 A CB 0.626 19.608 19.000 -0.031 0.000 1.188 571 A HN 0.606 nan 8.150 nan 0.000 0.492 572 D N 3.384 123.789 120.400 0.009 0.000 2.518 572 D HA 0.295 4.935 4.640 -0.001 0.000 0.230 572 D C 0.475 176.793 176.300 0.031 0.000 1.138 572 D CA -0.100 53.933 54.000 0.055 0.000 0.964 572 D CB 0.337 41.249 40.800 0.186 0.000 1.011 572 D HN 0.490 nan 8.370 nan 0.000 0.517 573 L N 1.981 123.212 121.223 0.012 0.000 2.558 573 L HA 0.188 4.528 4.340 -0.001 0.000 0.225 573 L C 1.390 178.261 176.870 0.001 0.000 1.128 573 L CA -0.146 54.700 54.840 0.010 0.000 0.868 573 L CB -0.035 42.029 42.059 0.008 0.000 1.006 573 L HN 0.086 nan 8.230 nan 0.000 0.454 574 R N 1.078 121.570 120.500 -0.013 0.000 2.595 574 R HA -0.202 4.137 4.340 -0.001 0.000 0.269 574 R C 0.496 176.780 176.300 -0.027 0.000 0.977 574 R CA 0.235 56.315 56.100 -0.034 0.000 1.093 574 R CB -0.073 30.180 30.300 -0.079 0.000 0.904 574 R HN 0.031 nan 8.270 nan 0.000 0.425 575 N N 1.613 120.299 118.700 -0.022 0.000 2.739 575 N HA 0.008 4.748 4.740 -0.001 0.000 0.266 575 N C -1.241 174.267 175.510 -0.003 0.000 1.168 575 N CA 0.246 53.294 53.050 -0.004 0.000 1.055 575 N CB 0.330 38.819 38.487 0.003 0.000 1.393 575 N HN 0.378 nan 8.380 nan 0.000 0.514 576 E N 0.679 120.878 120.200 -0.002 0.000 2.433 576 E HA 0.351 4.700 4.350 -0.001 0.000 0.278 576 E C -1.195 175.444 176.600 0.066 0.000 0.976 576 E CA -0.764 55.651 56.400 0.025 0.000 0.793 576 E CB 1.071 30.717 29.700 -0.090 0.000 1.311 576 E HN 0.173 nan 8.360 nan 0.000 0.460 577 K N 2.312 122.791 120.400 0.131 0.000 2.412 577 K HA 0.169 4.488 4.320 -0.001 0.000 0.281 577 K C 1.220 177.897 176.600 0.128 0.000 1.027 577 K CA 0.114 56.473 56.287 0.119 0.000 0.989 577 K CB 0.461 33.035 32.500 0.123 0.000 0.935 577 K HN 0.569 nan 8.250 nan 0.000 0.475 578 I N 3.112 123.737 120.570 0.091 0.000 2.236 578 I HA -0.272 3.898 4.170 -0.001 0.000 0.249 578 I C 1.742 177.925 176.117 0.110 0.000 1.102 578 I CA 2.010 63.364 61.300 0.089 0.000 1.365 578 I CB -0.153 37.891 38.000 0.073 0.000 1.051 578 I HN 0.899 nan 8.210 nan 0.000 0.420 579 G N 0.524 109.389 108.800 0.107 0.000 2.440 579 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.218 579 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.218 579 G C 1.495 176.489 174.900 0.156 0.000 1.154 579 G CA 0.797 45.957 45.100 0.100 0.000 0.767 579 G HN 0.450 nan 8.290 nan 0.000 0.552 580 F N 1.952 121.895 119.950 -0.011 0.000 2.075 580 F HA 0.016 4.543 4.527 -0.000 0.000 0.297 580 F C 2.582 178.341 175.800 -0.069 0.000 1.113 580 F CA 1.406 59.386 58.000 -0.034 0.000 1.218 580 F CB -0.679 38.301 39.000 -0.034 0.000 0.984 580 F HN 0.103 nan 8.300 nan 0.000 0.472 581 K N 0.143 120.639 120.400 0.161 0.000 2.001 581 K HA -0.221 4.099 4.320 -0.001 0.000 0.214 581 K C 1.961 178.568 176.600 0.012 0.000 1.050 581 K CA 2.107 58.357 56.287 -0.063 0.000 0.934 581 K CB -0.543 31.967 32.500 0.017 0.000 0.718 581 K HN 0.220 nan 8.250 nan 0.000 0.443 582 I N 1.349 121.987 120.570 0.113 0.000 2.315 582 I HA -0.293 3.877 4.170 -0.001 0.000 0.251 582 I C 2.403 178.583 176.117 0.105 0.000 1.125 582 I CA 1.455 62.830 61.300 0.125 0.000 1.392 582 I CB -1.229 36.835 38.000 0.107 0.000 1.065 582 I HN 0.286 nan 8.210 nan 0.000 0.424 583 R N 1.223 121.793 120.500 0.116 0.000 2.107 583 R HA -0.206 4.134 4.340 -0.001 0.000 0.223 583 R C 2.222 178.573 176.300 0.085 0.000 1.138 583 R CA 1.944 58.105 56.100 0.102 0.000 0.900 583 R CB -0.529 29.833 30.300 0.104 0.000 0.814 583 R HN 0.332 nan 8.270 nan 0.000 0.437 584 E N -0.494 119.775 120.200 0.115 0.000 2.113 584 E HA -0.289 4.061 4.350 -0.001 0.000 0.210 584 E C 1.894 178.460 176.600 -0.057 0.000 1.040 584 E CA 2.305 58.709 56.400 0.006 0.000 0.847 584 E CB -0.217 29.394 29.700 -0.149 0.000 0.755 584 E HN 0.571 nan 8.360 nan 0.000 0.459 585 H N -1.660 117.441 119.070 0.052 0.000 2.457 585 H HA -0.019 4.537 4.556 -0.001 0.000 0.294 585 H C 2.117 177.444 175.328 -0.001 0.000 1.064 585 H CA 1.230 57.287 56.048 0.015 0.000 1.330 585 H CB 0.178 29.947 29.762 0.012 0.000 1.395 585 H HN 0.134 nan 8.280 nan 0.000 0.541 586 T N 1.329 115.951 114.554 0.113 0.000 2.812 586 T HA -0.078 4.272 4.350 -0.001 0.000 0.264 586 T C 1.890 176.602 174.700 0.020 0.000 1.042 586 T CA 1.118 63.256 62.100 0.064 0.000 1.140 586 T CB -0.151 68.763 68.868 0.077 0.000 0.870 586 T HN 0.364 nan 8.240 nan 0.000 0.445 587 L N -0.582 120.662 121.223 0.035 0.000 2.610 587 L HA 0.381 4.720 4.340 -0.001 0.000 0.232 587 L C 2.256 179.117 176.870 -0.016 0.000 1.149 587 L CA 0.658 55.510 54.840 0.020 0.000 0.872 587 L CB -0.416 41.666 42.059 0.039 0.000 0.992 587 L HN -0.049 nan 8.230 nan 0.000 0.447 588 R N 0.519 121.015 120.500 -0.006 0.000 2.223 588 R HA 0.089 4.429 4.340 -0.001 0.000 0.198 588 R C 0.496 176.746 176.300 -0.083 0.000 0.984 588 R CA 0.203 56.305 56.100 0.003 0.000 1.018 588 R CB 0.237 30.593 30.300 0.093 0.000 0.945 588 R HN 0.222 nan 8.270 nan 0.000 0.479 589 R N -1.805 118.589 120.500 -0.176 0.000 3.763 589 R HA -0.103 4.237 4.340 -0.001 0.000 0.449 589 R C -0.737 175.423 176.300 -0.232 0.000 1.030 589 R CA 0.781 56.654 56.100 -0.378 0.000 1.126 589 R CB -3.294 26.655 30.300 -0.585 0.000 1.786 589 R HN 0.131 nan 8.270 nan 0.000 0.522 590 V N 2.685 122.536 119.914 -0.104 0.000 2.486 590 V HA -0.048 4.072 4.120 -0.001 0.000 0.290 590 V C -0.688 175.331 176.094 -0.125 0.000 0.991 590 V CA -0.149 62.103 62.300 -0.080 0.000 1.142 590 V CB 0.423 32.214 31.823 -0.054 0.000 0.926 590 V HN 0.019 nan 8.190 nan 0.000 0.472 591 P HA -0.136 nan 4.420 nan 0.000 0.218 591 P C -0.374 176.510 177.300 -0.694 0.000 1.147 591 P CA 1.644 64.507 63.100 -0.396 0.000 0.827 591 P CB 0.033 31.547 31.700 -0.311 0.000 0.778 592 Y N -2.756 117.548 120.300 0.007 0.000 2.513 592 Y HA 0.484 5.033 4.550 -0.001 0.000 0.340 592 Y C -0.046 175.850 175.900 -0.005 0.000 1.055 592 Y CA -0.900 57.207 58.100 0.010 0.000 1.020 592 Y CB 1.326 39.791 38.460 0.009 0.000 1.301 592 Y HN -0.327 nan 8.280 nan 0.000 0.453 593 M N 4.511 124.226 119.600 0.193 0.000 2.326 593 M HA 0.593 5.073 4.480 -0.001 0.000 0.306 593 M C -1.537 174.823 176.300 0.100 0.000 1.054 593 M CA -0.530 54.835 55.300 0.109 0.000 0.922 593 M CB 2.268 34.933 32.600 0.108 0.000 1.632 593 M HN 0.406 nan 8.290 nan 0.000 0.436 594 L N 3.407 124.665 121.223 0.058 0.000 2.319 594 L HA 0.599 4.939 4.340 -0.001 0.000 0.281 594 L C -0.769 176.126 176.870 0.042 0.000 1.005 594 L CA -0.920 53.943 54.840 0.039 0.000 0.828 594 L CB 1.755 43.815 42.059 0.001 0.000 1.227 594 L HN 0.419 nan 8.230 nan 0.000 0.415 595 V N 2.282 122.231 119.914 0.058 0.000 2.465 595 V HA 0.252 4.371 4.120 -0.001 0.000 0.279 595 V C -0.270 175.871 176.094 0.078 0.000 1.045 595 V CA -0.263 62.077 62.300 0.067 0.000 0.938 595 V CB 1.514 33.379 31.823 0.070 0.000 0.986 595 V HN 0.823 nan 8.190 nan 0.000 0.467 596 C N 5.085 124.439 119.300 0.090 0.000 2.386 596 C HA 0.772 5.231 4.460 -0.001 0.000 0.318 596 C C 0.837 175.910 174.990 0.138 0.000 1.128 596 C CA -0.672 58.436 59.018 0.150 0.000 1.438 596 C CB -0.004 27.834 27.740 0.164 0.000 1.987 596 C HN 1.059 nan 8.230 nan 0.000 0.426 597 G N 1.905 110.773 108.800 0.114 0.000 2.667 597 G HA2 0.354 4.314 3.960 -0.001 0.000 0.310 597 G HA3 0.354 4.314 3.960 -0.001 0.000 0.310 597 G C 0.459 175.390 174.900 0.052 0.000 1.259 597 G CA -0.185 44.961 45.100 0.075 0.000 1.019 597 G HN 0.591 nan 8.290 nan 0.000 0.496 598 D N -0.353 120.063 120.400 0.025 0.000 2.133 598 D HA -0.174 4.466 4.640 -0.001 0.000 0.192 598 D C 2.073 178.356 176.300 -0.027 0.000 1.001 598 D CA 1.243 55.239 54.000 -0.008 0.000 0.844 598 D CB 0.076 40.874 40.800 -0.005 0.000 0.944 598 D HN 0.488 nan 8.370 nan 0.000 0.447 599 K N 0.692 121.089 120.400 -0.005 0.000 2.052 599 K HA -0.248 4.071 4.320 -0.001 0.000 0.215 599 K C 1.908 178.496 176.600 -0.020 0.000 1.053 599 K CA 1.722 58.004 56.287 -0.008 0.000 0.934 599 K CB 0.051 32.558 32.500 0.011 0.000 0.717 599 K HN -0.054 nan 8.250 nan 0.000 0.450 600 E N 0.040 120.246 120.200 0.010 0.000 2.204 600 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 600 E C 1.818 178.340 176.600 -0.129 0.000 0.989 600 E CA 0.765 57.185 56.400 0.034 0.000 0.824 600 E CB 0.029 29.826 29.700 0.161 0.000 0.756 600 E HN 0.129 nan 8.360 nan 0.000 0.477 601 V N 1.939 121.678 119.914 -0.292 0.000 2.343 601 V HA -0.184 3.935 4.120 -0.001 0.000 0.247 601 V C 1.167 176.959 176.094 -0.504 0.000 1.051 601 V CA 1.660 63.506 62.300 -0.757 0.000 1.036 601 V CB -0.548 31.008 31.823 -0.446 0.000 0.654 601 V HN 0.347 nan 8.190 nan 0.000 0.451 602 E N -0.219 119.833 120.200 -0.246 0.000 2.364 602 E HA 0.317 4.667 4.350 -0.001 0.000 0.270 602 E C 0.322 176.861 176.600 -0.102 0.000 1.398 602 E CA 0.162 56.470 56.400 -0.154 0.000 1.721 602 E CB 0.761 30.403 29.700 -0.097 0.000 1.525 602 E HN 0.508 nan 8.360 nan 0.000 0.446 603 S N -0.985 114.650 115.700 -0.109 0.000 2.364 603 S HA 0.256 4.726 4.470 -0.001 0.000 0.274 603 S C 1.336 175.936 174.600 0.000 0.000 1.016 603 S CA -0.073 58.105 58.200 -0.037 0.000 1.332 603 S CB 0.865 64.058 63.200 -0.011 0.000 1.056 603 S HN 0.487 nan 8.310 nan 0.000 0.525 604 G N 2.372 111.172 108.800 0.001 0.000 2.196 604 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.268 604 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.268 604 G C 0.030 175.041 174.900 0.185 0.000 0.975 604 G CA 0.807 45.991 45.100 0.139 0.000 0.648 604 G HN 0.359 nan 8.290 nan 0.000 0.538 605 K N -0.195 120.286 120.400 0.135 0.000 2.098 605 K HA 0.703 5.023 4.320 -0.001 0.000 0.244 605 K C 0.245 176.937 176.600 0.153 0.000 1.014 605 K CA -0.423 55.929 56.287 0.109 0.000 0.917 605 K CB 1.907 34.444 32.500 0.063 0.000 1.072 605 K HN 0.393 nan 8.250 nan 0.000 0.477 606 V N -0.016 119.953 119.914 0.091 0.000 2.686 606 V HA 0.365 4.485 4.120 -0.001 0.000 0.306 606 V C -0.317 175.811 176.094 0.056 0.000 1.065 606 V CA -1.501 60.845 62.300 0.077 0.000 0.894 606 V CB 1.583 33.419 31.823 0.022 0.000 1.004 606 V HN 0.784 nan 8.190 nan 0.000 0.424 607 A N 4.320 127.179 122.820 0.065 0.000 2.475 607 A HA 0.557 4.877 4.320 -0.001 0.000 0.293 607 A C -0.009 177.608 177.584 0.055 0.000 1.252 607 A CA 0.004 52.075 52.037 0.058 0.000 0.920 607 A CB -0.258 18.780 19.000 0.063 0.000 1.125 607 A HN 0.798 nan 8.150 nan 0.000 0.528 608 V N 3.466 123.410 119.914 0.049 0.000 2.644 608 V HA 0.715 4.835 4.120 -0.001 0.000 0.295 608 V C 0.311 176.461 176.094 0.094 0.000 1.053 608 V CA -0.271 62.065 62.300 0.060 0.000 0.987 608 V CB 1.362 33.201 31.823 0.026 0.000 1.006 608 V HN 1.109 nan 8.190 nan 0.000 0.472 609 R N 1.345 121.930 120.500 0.142 0.000 2.603 609 R HA 0.375 4.715 4.340 -0.001 0.000 0.280 609 R C -0.630 175.781 176.300 0.185 0.000 1.185 609 R CA -0.151 56.035 56.100 0.144 0.000 1.039 609 R CB 0.631 30.994 30.300 0.105 0.000 1.247 609 R HN 0.655 nan 8.270 nan 0.000 0.413 610 T N 1.379 116.041 114.554 0.180 0.000 2.724 610 T HA 0.067 4.417 4.350 -0.001 0.000 0.324 610 T C 1.222 175.943 174.700 0.034 0.000 1.071 610 T CA 0.420 62.571 62.100 0.084 0.000 1.061 610 T CB 0.509 69.415 68.868 0.064 0.000 0.990 610 T HN 0.783 nan 8.240 nan 0.000 0.543 611 R N 1.863 122.342 120.500 -0.035 0.000 2.115 611 R HA 0.043 4.383 4.340 -0.001 0.000 0.226 611 R C 2.018 178.372 176.300 0.089 0.000 1.100 611 R CA 0.520 56.632 56.100 0.020 0.000 0.980 611 R CB -0.197 30.084 30.300 -0.030 0.000 0.875 611 R HN 0.433 nan 8.270 nan 0.000 0.445 612 R N 0.501 121.057 120.500 0.093 0.000 2.293 612 R HA -0.011 4.329 4.340 -0.001 0.000 0.219 612 R C 1.397 177.740 176.300 0.071 0.000 1.091 612 R CA 1.197 57.355 56.100 0.097 0.000 1.004 612 R CB -0.258 30.081 30.300 0.065 0.000 0.865 612 R HN 0.720 nan 8.270 nan 0.000 0.469 613 G N 0.563 109.405 108.800 0.069 0.000 2.376 613 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.208 613 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.208 613 G C 0.204 175.141 174.900 0.063 0.000 1.032 613 G CA 0.020 45.158 45.100 0.064 0.000 0.641 613 G HN 0.318 nan 8.290 nan 0.000 0.503 614 K N 1.965 122.402 120.400 0.062 0.000 2.258 614 K HA 0.111 4.431 4.320 -0.001 0.000 0.266 614 K C -0.045 176.600 176.600 0.076 0.000 1.204 614 K CA 0.579 56.905 56.287 0.064 0.000 1.206 614 K CB -0.352 32.188 32.500 0.066 0.000 0.854 614 K HN 0.385 nan 8.250 nan 0.000 0.453 615 D N 4.526 124.965 120.400 0.065 0.000 2.389 615 D HA -0.072 4.568 4.640 -0.001 0.000 0.263 615 D C 0.708 177.048 176.300 0.066 0.000 1.255 615 D CA 0.112 54.153 54.000 0.067 0.000 0.914 615 D CB 0.530 41.363 40.800 0.054 0.000 1.116 615 D HN 0.527 nan 8.370 nan 0.000 0.502 616 L N 3.678 124.947 121.223 0.077 0.000 2.591 616 L HA 0.265 4.604 4.340 -0.001 0.000 0.228 616 L C 1.286 178.185 176.870 0.048 0.000 1.133 616 L CA 0.136 55.017 54.840 0.067 0.000 0.880 616 L CB -1.045 41.062 42.059 0.081 0.000 1.033 616 L HN 0.757 nan 8.230 nan 0.000 0.450 617 G N 0.767 109.596 108.800 0.047 0.000 2.825 617 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.686 617 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.686 617 G C 0.171 175.092 174.900 0.036 0.000 1.362 617 G CA -0.123 45.001 45.100 0.039 0.000 0.975 617 G HN 0.432 nan 8.290 nan 0.000 0.594 618 S N 1.564 117.286 115.700 0.037 0.000 2.558 618 S HA 0.476 4.946 4.470 -0.001 0.000 0.291 618 S C 0.546 175.163 174.600 0.028 0.000 1.306 618 S CA 1.142 59.364 58.200 0.037 0.000 1.056 618 S CB 0.606 63.832 63.200 0.042 0.000 0.836 618 S HN 2.070 nan 8.310 nan 0.000 0.504 619 M N 0.013 119.628 119.600 0.025 0.000 2.644 619 M HA 0.507 4.987 4.480 -0.001 0.000 0.273 619 M C -1.082 175.228 176.300 0.018 0.000 1.253 619 M CA -0.963 54.346 55.300 0.016 0.000 0.852 619 M CB 1.338 33.939 32.600 0.002 0.000 1.708 619 M HN 0.525 nan 8.290 nan 0.000 0.471 620 D N 1.257 121.665 120.400 0.014 0.000 2.571 620 D HA 0.038 4.678 4.640 -0.001 0.000 0.231 620 D C 0.787 177.092 176.300 0.007 0.000 1.133 620 D CA 0.301 54.310 54.000 0.017 0.000 0.862 620 D CB 1.481 42.287 40.800 0.010 0.000 1.179 620 D HN 0.501 nan 8.370 nan 0.000 0.474 621 V N 4.897 124.821 119.914 0.017 0.000 2.214 621 V HA -0.311 3.808 4.120 -0.001 0.000 0.245 621 V C 2.217 178.301 176.094 -0.016 0.000 1.047 621 V CA 1.770 64.069 62.300 -0.001 0.000 0.998 621 V CB -0.554 31.275 31.823 0.009 0.000 0.633 621 V HN 0.634 nan 8.190 nan 0.000 0.446 622 N N 0.021 118.717 118.700 -0.007 0.000 2.060 622 N HA -0.281 4.458 4.740 -0.001 0.000 0.195 622 N C 1.849 177.347 175.510 -0.020 0.000 1.028 622 N CA 1.989 55.032 53.050 -0.012 0.000 0.861 622 N CB -0.569 37.916 38.487 -0.004 0.000 1.029 622 N HN 0.682 nan 8.380 nan 0.000 0.428 623 E N 1.011 121.201 120.200 -0.017 0.000 2.065 623 E HA -0.218 4.132 4.350 -0.001 0.000 0.201 623 E C 2.029 178.603 176.600 -0.043 0.000 1.016 623 E CA 2.291 58.678 56.400 -0.022 0.000 0.818 623 E CB 0.014 29.705 29.700 -0.016 0.000 0.749 623 E HN 0.284 nan 8.360 nan 0.000 0.453 624 V N -0.539 119.341 119.914 -0.057 0.000 2.295 624 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 624 V C 2.317 178.351 176.094 -0.100 0.000 1.049 624 V CA 1.756 63.995 62.300 -0.102 0.000 1.024 624 V CB -0.711 31.045 31.823 -0.112 0.000 0.648 624 V HN 0.259 nan 8.190 nan 0.000 0.447 625 I N 0.865 121.395 120.570 -0.067 0.000 2.045 625 I HA -0.274 3.896 4.170 -0.001 0.000 0.233 625 I C 2.923 179.015 176.117 -0.041 0.000 1.048 625 I CA 2.581 63.851 61.300 -0.051 0.000 1.313 625 I CB -0.809 37.170 38.000 -0.034 0.000 1.043 625 I HN 0.344 nan 8.210 nan 0.000 0.393 626 E N 0.909 121.091 120.200 -0.030 0.000 2.164 626 E HA -0.314 4.036 4.350 -0.001 0.000 0.206 626 E C 2.116 178.702 176.600 -0.023 0.000 1.032 626 E CA 1.710 58.098 56.400 -0.021 0.000 0.832 626 E CB -0.241 29.450 29.700 -0.016 0.000 0.742 626 E HN 0.484 nan 8.360 nan 0.000 0.460 627 K N 0.334 120.712 120.400 -0.038 0.000 2.062 627 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 627 K C 2.252 178.828 176.600 -0.040 0.000 1.051 627 K CA 0.754 57.017 56.287 -0.040 0.000 0.941 627 K CB -0.050 32.413 32.500 -0.062 0.000 0.719 627 K HN 0.097 nan 8.250 nan 0.000 0.440 628 L N 1.343 122.525 121.223 -0.069 0.000 2.017 628 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 628 L C 2.572 179.451 176.870 0.015 0.000 1.073 628 L CA 1.392 56.207 54.840 -0.043 0.000 0.745 628 L CB -0.549 41.469 42.059 -0.068 0.000 0.894 628 L HN 0.250 nan 8.230 nan 0.000 0.432 629 Q N -0.388 119.413 119.800 0.002 0.000 2.077 629 Q HA -0.324 4.016 4.340 -0.001 0.000 0.206 629 Q C 2.153 178.162 176.000 0.015 0.000 0.989 629 Q CA 1.915 57.725 55.803 0.012 0.000 0.853 629 Q CB -0.361 28.377 28.738 0.001 0.000 0.907 629 Q HN 0.388 nan 8.270 nan 0.000 0.418 630 Q N 1.469 121.275 119.800 0.009 0.000 2.045 630 Q HA -0.232 4.108 4.340 -0.001 0.000 0.206 630 Q C 1.725 177.738 176.000 0.022 0.000 0.991 630 Q CA 2.022 57.831 55.803 0.010 0.000 0.851 630 Q CB -0.271 28.472 28.738 0.008 0.000 0.911 630 Q HN 0.438 nan 8.270 nan 0.000 0.418 631 E N -0.737 119.490 120.200 0.046 0.000 2.110 631 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 631 E C 1.982 178.634 176.600 0.087 0.000 0.988 631 E CA 1.264 57.712 56.400 0.080 0.000 0.804 631 E CB -0.107 29.673 29.700 0.134 0.000 0.745 631 E HN 0.535 nan 8.360 nan 0.000 0.458 632 I N 0.003 120.626 120.570 0.088 0.000 2.193 632 I HA -0.207 3.963 4.170 -0.001 0.000 0.240 632 I C 2.641 178.765 176.117 0.012 0.000 1.084 632 I CA 0.709 62.073 61.300 0.106 0.000 1.365 632 I CB -0.337 37.729 38.000 0.110 0.000 1.064 632 I HN -0.003 nan 8.210 nan 0.000 0.410 633 R N 0.930 121.428 120.500 -0.003 0.000 2.154 633 R HA -0.171 4.169 4.340 -0.001 0.000 0.248 633 R C 2.202 178.449 176.300 -0.088 0.000 1.155 633 R CA 1.980 58.057 56.100 -0.038 0.000 0.979 633 R CB -0.265 30.023 30.300 -0.020 0.000 0.869 633 R HN 0.478 nan 8.270 nan 0.000 0.452 634 S N -0.468 115.183 115.700 -0.081 0.000 2.556 634 S HA 0.126 4.596 4.470 -0.001 0.000 0.216 634 S C 0.337 174.814 174.600 -0.205 0.000 0.970 634 S CA -0.407 57.731 58.200 -0.104 0.000 0.912 634 S CB 0.198 63.373 63.200 -0.042 0.000 0.790 634 S HN 0.223 nan 8.310 nan 0.000 0.504 635 R N 1.122 121.425 120.500 -0.328 0.000 3.387 635 R HA -0.133 4.206 4.340 -0.001 0.000 0.254 635 R C -0.189 175.969 176.300 -0.237 0.000 1.006 635 R CA 0.702 56.359 56.100 -0.739 0.000 0.677 635 R CB -2.499 26.801 30.300 -1.667 0.000 1.063 635 R HN 0.494 nan 8.270 nan 0.000 0.453 636 S N -0.149 115.547 115.700 -0.006 0.000 2.564 636 S HA 0.276 4.746 4.470 -0.001 0.000 0.278 636 S C 1.457 176.156 174.600 0.165 0.000 1.333 636 S CA -0.710 57.533 58.200 0.071 0.000 1.048 636 S CB 0.771 64.012 63.200 0.069 0.000 0.900 636 S HN 0.307 nan 8.310 nan 0.000 0.505 637 L N 3.634 124.951 121.223 0.155 0.000 2.131 637 L HA 0.169 4.509 4.340 -0.001 0.000 0.206 637 L C 1.305 178.272 176.870 0.161 0.000 1.087 637 L CA 0.814 55.772 54.840 0.195 0.000 0.767 637 L CB -0.678 41.510 42.059 0.215 0.000 0.917 637 L HN 0.583 nan 8.230 nan 0.000 0.441 638 K N 1.638 122.113 120.400 0.125 0.000 2.249 638 K HA 0.217 4.537 4.320 -0.001 0.000 0.280 638 K C -0.443 176.233 176.600 0.126 0.000 1.033 638 K CA -0.182 56.170 56.287 0.108 0.000 0.946 638 K CB 1.052 33.603 32.500 0.085 0.000 1.005 638 K HN 0.226 nan 8.250 nan 0.000 0.469 639 Q N 1.188 121.064 119.800 0.126 0.000 2.308 639 Q HA 0.229 4.568 4.340 -0.001 0.000 0.207 639 Q C -0.250 175.882 176.000 0.221 0.000 1.035 639 Q CA -1.032 54.890 55.803 0.199 0.000 1.008 639 Q CB 0.350 29.147 28.738 0.099 0.000 1.168 639 Q HN 0.385 nan 8.270 nan 0.000 0.565 640 L N 1.810 123.227 121.223 0.323 0.000 2.499 640 L HA -0.070 4.270 4.340 -0.001 0.000 0.273 640 L C 0.444 177.403 176.870 0.147 0.000 1.195 640 L CA 1.101 56.050 54.840 0.181 0.000 0.882 640 L CB -0.378 41.743 42.059 0.102 0.000 1.133 640 L HN 0.720 nan 8.230 nan 0.000 0.483 641 E N -0.502 119.755 120.200 0.095 0.000 3.181 641 E HA -0.231 4.119 4.350 -0.001 0.000 0.293 641 E C -0.229 176.414 176.600 0.071 0.000 0.936 641 E CA 1.443 57.888 56.400 0.075 0.000 0.975 641 E CB -0.750 28.994 29.700 0.075 0.000 1.496 641 E HN 0.807 nan 8.360 nan 0.000 0.429 642 E N 0.000 120.245 120.200 0.075 0.000 2.725 642 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 642 E CA 0.000 56.437 56.400 0.061 0.000 0.976 642 E CB 0.000 29.739 29.700 0.065 0.000 0.812 642 E HN 0.000 nan 8.360 nan 0.000 0.440