REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1evk_1_A 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 0.000 176.351 176.300 0.085 0.000 0.893 242 R CA 0.000 56.136 56.100 0.061 0.000 0.921 242 R CB 0.000 30.335 30.300 0.058 0.000 0.687 243 D N 0.443 120.886 120.400 0.072 0.000 2.349 243 D HA 0.070 4.709 4.640 -0.003 0.000 0.232 243 D C 1.518 177.852 176.300 0.057 0.000 1.071 243 D CA -0.505 53.537 54.000 0.071 0.000 0.832 243 D CB 0.799 41.611 40.800 0.019 0.000 1.086 243 D HN 0.269 nan 8.370 nan 0.000 0.504 244 H N 4.243 123.355 119.070 0.069 0.000 2.457 244 H HA -0.029 4.526 4.556 -0.002 0.000 0.294 244 H C 1.101 176.506 175.328 0.130 0.000 1.064 244 H CA 0.848 56.952 56.048 0.093 0.000 1.330 244 H CB 0.125 29.934 29.762 0.078 0.000 1.395 244 H HN 0.396 nan 8.280 nan 0.000 0.541 245 R N 0.859 121.053 120.500 -0.511 0.000 2.075 245 R HA -0.061 4.277 4.340 -0.003 0.000 0.232 245 R C 2.620 178.823 176.300 -0.162 0.000 1.126 245 R CA 1.445 57.361 56.100 -0.306 0.000 0.963 245 R CB -0.052 30.031 30.300 -0.361 0.000 0.858 245 R HN 0.318 nan 8.270 nan 0.000 0.435 246 K N 1.152 121.484 120.400 -0.114 0.000 2.025 246 K HA -0.093 4.225 4.320 -0.003 0.000 0.207 246 K C 2.013 178.586 176.600 -0.045 0.000 1.049 246 K CA 1.234 57.477 56.287 -0.072 0.000 0.933 246 K CB -0.012 32.463 32.500 -0.041 0.000 0.714 246 K HN 0.075 nan 8.250 nan 0.000 0.438 247 I N 0.770 121.342 120.570 0.002 0.000 2.226 247 I HA -0.179 3.990 4.170 -0.003 0.000 0.245 247 I C 2.422 178.576 176.117 0.061 0.000 1.100 247 I CA 1.341 62.666 61.300 0.041 0.000 1.374 247 I CB -0.566 37.483 38.000 0.081 0.000 1.057 247 I HN 0.392 nan 8.210 nan 0.000 0.413 248 G N 0.713 109.559 108.800 0.077 0.000 2.450 248 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.220 248 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.220 248 G C 1.720 176.509 174.900 -0.185 0.000 1.130 248 G CA 0.864 45.986 45.100 0.038 0.000 0.760 248 G HN 0.349 nan 8.290 nan 0.000 0.557 249 K N -0.042 120.239 120.400 -0.199 0.000 2.098 249 K HA 0.031 4.349 4.320 -0.003 0.000 0.203 249 K C 2.549 179.091 176.600 -0.096 0.000 1.051 249 K CA 0.743 56.914 56.287 -0.194 0.000 0.957 249 K CB -0.114 32.279 32.500 -0.179 0.000 0.738 249 K HN 0.343 nan 8.250 nan 0.000 0.447 250 Q N 0.337 120.101 119.800 -0.059 0.000 2.167 250 Q HA -0.062 4.276 4.340 -0.003 0.000 0.202 250 Q C 1.590 177.583 176.000 -0.012 0.000 0.970 250 Q CA 1.071 56.853 55.803 -0.035 0.000 0.855 250 Q CB 0.108 28.828 28.738 -0.031 0.000 0.911 250 Q HN 0.333 nan 8.270 nan 0.000 0.438 251 L N 0.373 121.605 121.223 0.016 0.000 2.628 251 L HA 0.128 4.466 4.340 -0.003 0.000 0.229 251 L C -0.107 176.802 176.870 0.065 0.000 1.137 251 L CA -0.216 54.658 54.840 0.057 0.000 0.909 251 L CB -0.102 42.033 42.059 0.127 0.000 1.137 251 L HN 0.186 nan 8.230 nan 0.000 0.470 252 D N 0.742 121.153 120.400 0.018 0.000 2.689 252 D HA -0.210 4.428 4.640 -0.003 0.000 0.237 252 D C 0.789 177.119 176.300 0.049 0.000 1.148 252 D CA 0.563 54.580 54.000 0.027 0.000 0.656 252 D CB -0.856 40.012 40.800 0.114 0.000 1.050 252 D HN 0.295 nan 8.370 nan 0.000 0.426 253 L N -0.698 120.535 121.223 0.015 0.000 2.202 253 L HA 0.105 4.443 4.340 -0.003 0.000 0.205 253 L C 1.150 178.141 176.870 0.201 0.000 1.083 253 L CA 0.834 55.802 54.840 0.214 0.000 0.790 253 L CB -0.197 42.094 42.059 0.387 0.000 0.942 253 L HN 0.452 nan 8.230 nan 0.000 0.452 254 Y N -2.410 117.679 120.300 -0.353 0.000 2.818 254 Y HA 0.558 5.106 4.550 -0.003 0.000 0.341 254 Y C -0.890 174.737 175.900 -0.455 0.000 1.283 254 Y CA -1.707 56.091 58.100 -0.504 0.000 1.075 254 Y CB 0.673 38.832 38.460 -0.502 0.000 1.370 254 Y HN 0.020 nan 8.280 nan 0.000 0.448 255 H N 0.913 119.822 119.070 -0.268 0.000 3.014 255 H HA 0.696 5.251 4.556 -0.003 0.000 0.337 255 H C -1.899 173.479 175.328 0.084 0.000 1.320 255 H CA -1.269 54.629 56.048 -0.251 0.000 1.128 255 H CB 1.740 31.387 29.762 -0.193 0.000 1.862 255 H HN 0.798 nan 8.280 nan 0.000 0.536 256 M N 1.805 121.379 119.600 -0.043 0.000 2.619 256 M HA 0.364 4.842 4.480 -0.003 0.000 0.297 256 M C -0.724 175.582 176.300 0.010 0.000 1.229 256 M CA -0.666 54.637 55.300 0.006 0.000 0.860 256 M CB 2.507 35.164 32.600 0.095 0.000 1.741 256 M HN 0.822 nan 8.290 nan 0.000 0.462 257 Q N -0.511 119.311 119.800 0.038 0.000 2.482 257 Q HA 0.465 4.803 4.340 -0.003 0.000 0.286 257 Q C -0.417 175.636 176.000 0.089 0.000 1.007 257 Q CA -0.808 55.016 55.803 0.034 0.000 0.801 257 Q CB 1.920 30.627 28.738 -0.052 0.000 1.455 257 Q HN 0.573 nan 8.270 nan 0.000 0.398 258 E N 0.949 121.186 120.200 0.062 0.000 2.209 258 E HA -0.200 4.149 4.350 -0.003 0.000 0.196 258 E C 0.643 177.293 176.600 0.082 0.000 0.993 258 E CA 1.525 57.966 56.400 0.068 0.000 0.819 258 E CB 0.241 29.969 29.700 0.046 0.000 0.745 258 E HN 0.614 nan 8.360 nan 0.000 0.477 259 E N -0.055 120.202 120.200 0.095 0.000 2.409 259 E HA -0.039 4.309 4.350 -0.003 0.000 0.198 259 E C 0.243 176.909 176.600 0.110 0.000 1.024 259 E CA 0.715 57.175 56.400 0.100 0.000 0.861 259 E CB 0.272 30.040 29.700 0.112 0.000 0.788 259 E HN 0.161 nan 8.360 nan 0.000 0.521 260 A N 0.683 123.589 122.820 0.144 0.000 3.307 260 A HA 0.350 4.668 4.320 -0.003 0.000 0.289 260 A C -2.764 174.885 177.584 0.110 0.000 1.138 260 A CA -1.312 50.783 52.037 0.098 0.000 0.860 260 A CB 0.298 19.333 19.000 0.060 0.000 1.318 260 A HN -0.117 nan 8.150 nan 0.000 0.551 261 P HA 0.283 nan 4.420 nan 0.000 0.261 261 P C 1.190 178.564 177.300 0.122 0.000 1.183 261 P CA 2.147 65.315 63.100 0.114 0.000 0.761 261 P CB 0.717 32.487 31.700 0.116 0.000 0.785 262 G N 2.545 111.411 108.800 0.110 0.000 2.153 262 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.252 262 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.252 262 G C -0.037 174.916 174.900 0.089 0.000 0.994 262 G CA -0.140 45.026 45.100 0.111 0.000 0.698 262 G HN 0.488 nan 8.290 nan 0.000 0.521 263 M N 0.688 120.316 119.600 0.046 0.000 2.142 263 M HA 0.423 4.901 4.480 -0.003 0.000 0.299 263 M C 0.234 176.461 176.300 -0.122 0.000 0.960 263 M CA -0.792 54.486 55.300 -0.036 0.000 0.920 263 M CB 2.426 34.983 32.600 -0.073 0.000 1.541 263 M HN -0.088 nan 8.290 nan 0.000 0.429 264 V N 3.297 123.101 119.914 -0.184 0.000 2.585 264 V HA 0.091 4.209 4.120 -0.003 0.000 0.296 264 V C -0.392 175.477 176.094 -0.374 0.000 1.035 264 V CA 0.275 62.372 62.300 -0.337 0.000 1.084 264 V CB -0.071 31.279 31.823 -0.789 0.000 0.953 264 V HN 0.510 nan 8.190 nan 0.000 0.483 265 F N 3.648 123.371 119.950 -0.379 0.000 2.335 265 F HA 0.382 4.907 4.527 -0.002 0.000 0.365 265 F C 0.107 175.878 175.800 -0.048 0.000 1.122 265 F CA -0.700 57.160 58.000 -0.233 0.000 1.151 265 F CB 0.516 39.276 39.000 -0.400 0.000 1.282 265 F HN 0.476 nan 8.300 nan 0.000 0.513 266 W N 3.809 125.207 121.300 0.163 0.000 2.388 266 W HA 0.257 4.916 4.660 -0.002 0.000 0.308 266 W C 0.487 177.213 176.519 0.344 0.000 1.263 266 W CA -0.311 57.178 57.345 0.240 0.000 1.286 266 W CB 0.158 29.673 29.460 0.091 0.000 1.294 266 W HN 0.412 nan 8.180 nan 0.000 0.493 267 H N 1.321 120.660 119.070 0.448 0.000 2.581 267 H HA -0.026 4.529 4.556 -0.003 0.000 0.369 267 H C 1.578 177.100 175.328 0.322 0.000 1.351 267 H CA -0.416 55.817 56.048 0.307 0.000 1.434 267 H CB 0.426 30.336 29.762 0.246 0.000 1.558 267 H HN 0.436 nan 8.280 nan 0.000 0.608 268 N N 0.532 119.440 118.700 0.347 0.000 2.037 268 N HA -0.224 4.514 4.740 -0.003 0.000 0.196 268 N C 0.576 176.253 175.510 0.277 0.000 1.034 268 N CA 1.928 55.144 53.050 0.278 0.000 0.861 268 N CB 0.059 38.653 38.487 0.178 0.000 1.039 268 N HN 0.505 nan 8.380 nan 0.000 0.427 269 D N -0.414 120.134 120.400 0.248 0.000 2.144 269 D HA -0.050 4.588 4.640 -0.003 0.000 0.200 269 D C 1.830 178.240 176.300 0.183 0.000 0.978 269 D CA 1.213 55.316 54.000 0.172 0.000 0.833 269 D CB -0.819 40.064 40.800 0.138 0.000 0.961 269 D HN 0.493 nan 8.370 nan 0.000 0.470 270 G N -0.343 108.672 108.800 0.357 0.000 2.403 270 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.216 270 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.216 270 G C 1.453 176.532 174.900 0.299 0.000 1.154 270 G CA 0.072 45.465 45.100 0.487 0.000 0.784 270 G HN 0.318 nan 8.290 nan 0.000 0.538 271 W N 1.434 122.796 121.300 0.104 0.000 2.425 271 W HA -0.098 4.561 4.660 -0.003 0.000 0.277 271 W C 2.093 178.536 176.519 -0.126 0.000 1.231 271 W CA 1.280 58.534 57.345 -0.153 0.000 1.248 271 W CB 0.084 29.523 29.460 -0.036 0.000 1.117 271 W HN 0.179 nan 8.180 nan 0.000 0.568 272 T N 1.497 116.029 114.554 -0.038 0.000 2.788 272 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 272 T C 1.700 176.252 174.700 -0.247 0.000 1.044 272 T CA 1.732 63.742 62.100 -0.150 0.000 1.139 272 T CB -0.308 68.524 68.868 -0.059 0.000 0.867 272 T HN 0.127 nan 8.240 nan 0.000 0.454 273 I N 0.077 120.492 120.570 -0.259 0.000 2.252 273 I HA -0.091 4.077 4.170 -0.003 0.000 0.245 273 I C 2.109 178.020 176.117 -0.344 0.000 1.102 273 I CA 1.152 62.244 61.300 -0.346 0.000 1.385 273 I CB -0.383 37.361 38.000 -0.427 0.000 1.064 273 I HN 0.133 nan 8.210 nan 0.000 0.414 274 F N 2.107 121.690 119.950 -0.613 0.000 2.102 274 F HA -0.192 4.334 4.527 -0.003 0.000 0.298 274 F C 2.697 178.054 175.800 -0.738 0.000 1.105 274 F CA 1.651 59.203 58.000 -0.747 0.000 1.239 274 F CB -0.300 38.001 39.000 -1.164 0.000 0.991 274 F HN -0.140 nan 8.300 nan 0.000 0.474 275 R N -0.124 120.044 120.500 -0.555 0.000 2.096 275 R HA -0.136 4.203 4.340 -0.003 0.000 0.235 275 R C 2.060 178.197 176.300 -0.271 0.000 1.127 275 R CA 1.357 57.160 56.100 -0.494 0.000 0.968 275 R CB -0.427 29.539 30.300 -0.556 0.000 0.861 275 R HN 0.253 nan 8.270 nan 0.000 0.440 276 E N 0.925 121.004 120.200 -0.201 0.000 2.150 276 E HA -0.128 4.221 4.350 -0.003 0.000 0.193 276 E C 2.067 178.735 176.600 0.112 0.000 0.985 276 E CA 0.718 57.106 56.400 -0.021 0.000 0.814 276 E CB -0.129 29.555 29.700 -0.026 0.000 0.752 276 E HN 0.340 nan 8.360 nan 0.000 0.466 277 L N 0.532 121.737 121.223 -0.030 0.000 2.046 277 L HA -0.216 4.123 4.340 -0.003 0.000 0.208 277 L C 2.463 179.362 176.870 0.049 0.000 1.077 277 L CA 1.346 56.248 54.840 0.103 0.000 0.747 277 L CB -0.198 41.765 42.059 -0.159 0.000 0.896 277 L HN 0.152 nan 8.230 nan 0.000 0.432 278 E N -0.710 119.341 120.200 -0.248 0.000 2.051 278 E HA -0.212 4.137 4.350 -0.003 0.000 0.192 278 E C 2.195 178.679 176.600 -0.193 0.000 0.991 278 E CA 1.389 57.502 56.400 -0.479 0.000 0.799 278 E CB 0.083 29.361 29.700 -0.702 0.000 0.748 278 E HN 0.217 nan 8.360 nan 0.000 0.449 279 V N 0.898 120.769 119.914 -0.072 0.000 2.282 279 V HA -0.276 3.843 4.120 -0.003 0.000 0.249 279 V C 2.031 178.193 176.094 0.114 0.000 1.057 279 V CA 2.015 64.329 62.300 0.023 0.000 1.032 279 V CB -0.592 31.264 31.823 0.054 0.000 0.645 279 V HN 0.353 nan 8.190 nan 0.000 0.447 280 F N 0.876 120.857 119.950 0.052 0.000 2.075 280 F HA -0.180 4.346 4.527 -0.002 0.000 0.297 280 F C 2.246 178.061 175.800 0.024 0.000 1.113 280 F CA 1.942 59.960 58.000 0.030 0.000 1.218 280 F CB -0.733 38.358 39.000 0.152 0.000 0.984 280 F HN -0.018 nan 8.300 nan 0.000 0.472 281 V N 1.385 121.205 119.914 -0.156 0.000 2.332 281 V HA -0.319 3.800 4.120 -0.003 0.000 0.248 281 V C 2.597 178.605 176.094 -0.143 0.000 1.055 281 V CA 2.320 64.470 62.300 -0.250 0.000 1.038 281 V CB -0.785 31.122 31.823 0.140 0.000 0.651 281 V HN 0.315 nan 8.190 nan 0.000 0.450 282 R N 0.661 121.182 120.500 0.035 0.000 2.120 282 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 282 R C 2.585 178.865 176.300 -0.033 0.000 1.123 282 R CA 1.638 57.768 56.100 0.050 0.000 0.975 282 R CB -0.513 29.840 30.300 0.089 0.000 0.866 282 R HN 0.735 nan 8.270 nan 0.000 0.446 283 S N 0.711 116.365 115.700 -0.077 0.000 2.402 283 S HA -0.071 4.398 4.470 -0.003 0.000 0.229 283 S C 1.661 176.207 174.600 -0.090 0.000 1.021 283 S CA 0.733 58.894 58.200 -0.066 0.000 0.974 283 S CB 0.067 63.238 63.200 -0.048 0.000 0.800 283 S HN 0.093 nan 8.310 nan 0.000 0.484 284 K N 1.649 121.917 120.400 -0.220 0.000 2.167 284 K HA 0.288 4.607 4.320 -0.003 0.000 0.203 284 K C 2.098 178.646 176.600 -0.087 0.000 1.052 284 K CA 0.524 56.693 56.287 -0.197 0.000 0.956 284 K CB -0.919 31.281 32.500 -0.499 0.000 0.735 284 K HN 0.415 nan 8.250 nan 0.000 0.451 285 L N 1.097 122.233 121.223 -0.144 0.000 2.046 285 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 285 L C 2.683 179.618 176.870 0.107 0.000 1.077 285 L CA 1.411 56.208 54.840 -0.072 0.000 0.747 285 L CB -0.444 41.557 42.059 -0.097 0.000 0.896 285 L HN 0.208 nan 8.230 nan 0.000 0.432 286 K N 0.501 120.938 120.400 0.062 0.000 2.057 286 K HA -0.243 4.076 4.320 -0.003 0.000 0.206 286 K C 2.072 178.726 176.600 0.090 0.000 1.050 286 K CA 1.633 57.960 56.287 0.067 0.000 0.935 286 K CB -0.022 32.499 32.500 0.034 0.000 0.715 286 K HN 0.253 nan 8.250 nan 0.000 0.439 287 E N -0.510 119.759 120.200 0.115 0.000 2.051 287 E HA -0.193 4.155 4.350 -0.003 0.000 0.192 287 E C 0.915 177.584 176.600 0.114 0.000 0.991 287 E CA 1.183 57.649 56.400 0.111 0.000 0.799 287 E CB -0.027 29.769 29.700 0.159 0.000 0.748 287 E HN 0.406 nan 8.360 nan 0.000 0.449 288 Y N 0.908 121.246 120.300 0.064 0.000 2.470 288 Y HA 0.178 4.727 4.550 -0.003 0.000 0.302 288 Y C -0.106 175.858 175.900 0.107 0.000 1.194 288 Y CA 0.256 58.427 58.100 0.118 0.000 1.271 288 Y CB -0.153 38.452 38.460 0.241 0.000 1.092 288 Y HN 0.065 nan 8.280 nan 0.000 0.513 289 Q N -0.373 119.545 119.800 0.196 0.000 2.448 289 Q HA -0.253 4.086 4.340 -0.003 0.000 0.357 289 Q C -1.574 174.445 176.000 0.033 0.000 1.443 289 Q CA 0.457 56.306 55.803 0.077 0.000 0.996 289 Q CB -1.746 26.978 28.738 -0.023 0.000 1.180 289 Q HN 0.480 nan 8.270 nan 0.000 0.338 290 Y N -0.252 120.045 120.300 -0.006 0.000 2.468 290 Y HA 0.380 4.928 4.550 -0.003 0.000 0.342 290 Y C 0.821 176.697 175.900 -0.040 0.000 1.021 290 Y CA -0.826 57.254 58.100 -0.033 0.000 1.079 290 Y CB 1.490 39.909 38.460 -0.068 0.000 1.226 290 Y HN 0.236 nan 8.280 nan 0.000 0.460 291 Q N 1.221 121.085 119.800 0.106 0.000 2.256 291 Q HA 0.312 4.651 4.340 -0.003 0.000 0.232 291 Q C -0.887 175.130 176.000 0.028 0.000 0.965 291 Q CA -0.757 55.069 55.803 0.038 0.000 0.908 291 Q CB 1.573 30.309 28.738 -0.004 0.000 1.209 291 Q HN 0.583 nan 8.270 nan 0.000 0.489 292 E N 1.134 121.335 120.200 0.001 0.000 2.224 292 E HA 0.434 4.782 4.350 -0.003 0.000 0.265 292 E C -1.384 175.203 176.600 -0.021 0.000 0.878 292 E CA -0.561 55.827 56.400 -0.019 0.000 0.759 292 E CB 1.628 31.343 29.700 0.024 0.000 1.164 292 E HN 0.448 nan 8.360 nan 0.000 0.414 293 V N 1.126 121.010 119.914 -0.050 0.000 3.145 293 V HA 0.799 4.917 4.120 -0.003 0.000 0.311 293 V C -1.183 174.923 176.094 0.019 0.000 1.238 293 V CA -0.873 61.405 62.300 -0.037 0.000 1.066 293 V CB 2.015 33.774 31.823 -0.107 0.000 1.144 293 V HN 0.570 nan 8.190 nan 0.000 0.465 294 K N 0.072 120.485 120.400 0.021 0.000 2.581 294 K HA 0.735 5.054 4.320 -0.003 0.000 0.249 294 K C -0.401 176.188 176.600 -0.018 0.000 0.966 294 K CA 0.473 56.773 56.287 0.022 0.000 0.811 294 K CB 1.453 33.962 32.500 0.015 0.000 1.223 294 K HN 1.386 nan 8.250 nan 0.000 0.438 295 G N 3.377 112.156 108.800 -0.036 0.000 2.461 295 G HA2 0.595 4.554 3.960 -0.003 0.000 0.329 295 G HA3 0.595 4.554 3.960 -0.003 0.000 0.329 295 G C -2.348 172.410 174.900 -0.237 0.000 1.170 295 G CA -1.461 43.594 45.100 -0.074 0.000 0.935 295 G HN 0.532 nan 8.290 nan 0.000 0.492 296 P HA 0.200 nan 4.420 nan 0.000 0.272 296 P C -0.170 176.972 177.300 -0.264 0.000 1.240 296 P CA -0.379 62.580 63.100 -0.236 0.000 0.791 296 P CB 0.924 32.585 31.700 -0.065 0.000 0.978 297 F N -0.771 119.218 119.950 0.065 0.000 2.615 297 F HA 0.164 4.690 4.527 -0.002 0.000 0.297 297 F C 1.430 177.293 175.800 0.104 0.000 1.124 297 F CA 0.725 58.771 58.000 0.077 0.000 1.451 297 F CB -0.149 38.871 39.000 0.033 0.000 1.103 297 F HN 0.227 nan 8.300 nan 0.000 0.569 298 M N -0.832 118.914 119.600 0.242 0.000 2.531 298 M HA 0.675 5.154 4.480 -0.003 0.000 0.286 298 M C -1.369 175.104 176.300 0.290 0.000 1.232 298 M CA -0.664 54.795 55.300 0.265 0.000 0.877 298 M CB 3.163 35.876 32.600 0.189 0.000 1.726 298 M HN -0.186 nan 8.290 nan 0.000 0.463 299 M N 0.833 120.719 119.600 0.476 0.000 2.569 299 M HA 0.356 4.834 4.480 -0.003 0.000 0.279 299 M C -1.290 175.348 176.300 0.563 0.000 1.253 299 M CA -0.760 54.812 55.300 0.454 0.000 0.867 299 M CB 2.333 35.099 32.600 0.276 0.000 1.727 299 M HN 0.831 nan 8.290 nan 0.000 0.467 300 D N 1.685 122.317 120.400 0.387 0.000 2.525 300 D HA -0.029 4.610 4.640 -0.003 0.000 0.235 300 D C 0.911 177.296 176.300 0.141 0.000 1.137 300 D CA 0.769 54.812 54.000 0.072 0.000 0.868 300 D CB 1.000 41.796 40.800 -0.007 0.000 1.180 300 D HN 0.570 nan 8.370 nan 0.000 0.465 301 R N 2.763 123.263 120.500 -0.000 0.000 2.127 301 R HA -0.130 4.209 4.340 -0.003 0.000 0.238 301 R C 1.927 178.212 176.300 -0.025 0.000 1.134 301 R CA 0.964 57.066 56.100 0.003 0.000 0.975 301 R CB -0.009 30.134 30.300 -0.261 0.000 0.865 301 R HN 0.399 nan 8.270 nan 0.000 0.447 302 V N 1.148 121.019 119.914 -0.071 0.000 2.332 302 V HA -0.272 3.847 4.120 -0.003 0.000 0.248 302 V C 2.275 178.358 176.094 -0.019 0.000 1.055 302 V CA 1.809 64.070 62.300 -0.065 0.000 1.038 302 V CB -0.395 31.386 31.823 -0.070 0.000 0.651 302 V HN 0.415 nan 8.190 nan 0.000 0.450 303 L N -1.734 119.477 121.223 -0.021 0.000 2.093 303 L HA -0.155 4.184 4.340 -0.003 0.000 0.208 303 L C 2.283 179.081 176.870 -0.120 0.000 1.085 303 L CA 1.676 56.455 54.840 -0.102 0.000 0.755 303 L CB -0.181 41.764 42.059 -0.189 0.000 0.904 303 L HN 0.390 nan 8.230 nan 0.000 0.435 304 W N 0.510 121.837 121.300 0.045 0.000 2.392 304 W HA -0.177 4.482 4.660 -0.002 0.000 0.279 304 W C 2.404 179.036 176.519 0.189 0.000 1.225 304 W CA 0.964 58.379 57.345 0.117 0.000 1.233 304 W CB -0.009 29.565 29.460 0.191 0.000 1.122 304 W HN 0.170 nan 8.180 nan 0.000 0.561 305 E N 0.023 120.390 120.200 0.279 0.000 2.274 305 E HA -0.139 4.210 4.350 -0.003 0.000 0.194 305 E C 1.706 178.407 176.600 0.168 0.000 0.996 305 E CA 0.784 57.312 56.400 0.214 0.000 0.840 305 E CB -0.076 29.631 29.700 0.012 0.000 0.772 305 E HN 0.275 nan 8.360 nan 0.000 0.491 306 K N -0.020 120.441 120.400 0.102 0.000 2.486 306 K HA -0.046 4.272 4.320 -0.003 0.000 0.194 306 K C 2.073 178.732 176.600 0.097 0.000 1.033 306 K CA 1.308 57.638 56.287 0.072 0.000 1.004 306 K CB 0.199 32.708 32.500 0.016 0.000 0.798 306 K HN 0.181 nan 8.250 nan 0.000 0.495 307 T N -3.742 110.897 114.554 0.142 0.000 2.953 307 T HA 0.157 4.506 4.350 -0.003 0.000 0.247 307 T C 1.608 176.477 174.700 0.280 0.000 1.029 307 T CA 0.900 63.102 62.100 0.169 0.000 1.144 307 T CB 0.390 69.352 68.868 0.157 0.000 0.870 307 T HN 0.250 nan 8.240 nan 0.000 0.446 308 G N 0.188 109.204 108.800 0.359 0.000 2.296 308 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.188 308 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.188 308 G C 0.796 175.973 174.900 0.462 0.000 1.000 308 G CA 0.574 45.895 45.100 0.368 0.000 0.672 308 G HN 0.635 nan 8.290 nan 0.000 0.483 309 H N -0.272 119.068 119.070 0.450 0.000 2.489 309 H HA -0.059 4.496 4.556 -0.002 0.000 0.295 309 H C 1.946 177.550 175.328 0.459 0.000 1.082 309 H CA 1.576 57.922 56.048 0.498 0.000 1.295 309 H CB -0.065 30.006 29.762 0.516 0.000 1.380 309 H HN 0.656 nan 8.280 nan 0.000 0.548 310 W N 1.308 122.869 121.300 0.435 0.000 2.518 310 W HA -0.098 4.561 4.660 -0.002 0.000 0.273 310 W C 1.270 177.898 176.519 0.182 0.000 1.247 310 W CA 0.872 58.398 57.345 0.302 0.000 1.288 310 W CB 0.086 29.695 29.460 0.248 0.000 1.107 310 W HN 0.221 nan 8.180 nan 0.000 0.586 311 D N -0.295 120.240 120.400 0.226 0.000 2.120 311 D HA -0.154 4.484 4.640 -0.003 0.000 0.202 311 D C 1.794 178.075 176.300 -0.031 0.000 0.972 311 D CA 0.956 55.008 54.000 0.085 0.000 0.837 311 D CB -0.537 40.325 40.800 0.103 0.000 0.989 311 D HN 0.050 nan 8.370 nan 0.000 0.469 312 N N -0.632 118.078 118.700 0.017 0.000 2.354 312 N HA -0.102 4.636 4.740 -0.003 0.000 0.179 312 N C 0.828 176.129 175.510 -0.349 0.000 1.021 312 N CA 0.726 53.703 53.050 -0.121 0.000 0.887 312 N CB 0.290 38.771 38.487 -0.011 0.000 0.974 312 N HN 0.260 nan 8.380 nan 0.000 0.437 313 Y N 0.401 120.490 120.300 -0.352 0.000 2.426 313 Y HA 0.215 4.764 4.550 -0.002 0.000 0.249 313 Y C 1.904 177.540 175.900 -0.441 0.000 1.103 313 Y CA -0.385 57.447 58.100 -0.447 0.000 1.256 313 Y CB 0.027 37.934 38.460 -0.922 0.000 1.208 313 Y HN -0.123 nan 8.280 nan 0.000 0.519 314 K N 1.132 121.239 120.400 -0.489 0.000 2.108 314 K HA -0.337 3.982 4.320 -0.003 0.000 0.219 314 K C 0.628 176.879 176.600 -0.582 0.000 1.054 314 K CA 2.752 58.444 56.287 -0.993 0.000 0.945 314 K CB -0.328 31.477 32.500 -1.158 0.000 0.728 314 K HN 0.195 nan 8.250 nan 0.000 0.462 315 D N -0.557 119.628 120.400 -0.358 0.000 2.350 315 D HA -0.042 4.596 4.640 -0.003 0.000 0.216 315 D C 1.260 177.432 176.300 -0.214 0.000 0.968 315 D CA 1.166 55.020 54.000 -0.242 0.000 0.894 315 D CB 0.169 40.861 40.800 -0.181 0.000 0.909 315 D HN 0.474 nan 8.370 nan 0.000 0.520 316 A N -0.606 122.100 122.820 -0.189 0.000 2.343 316 A HA 0.235 4.554 4.320 -0.003 0.000 0.223 316 A C 0.913 178.404 177.584 -0.155 0.000 1.214 316 A CA -0.172 51.784 52.037 -0.135 0.000 0.900 316 A CB 0.070 19.066 19.000 -0.008 0.000 0.942 316 A HN 0.063 nan 8.150 nan 0.000 0.507 317 M N 0.067 119.563 119.600 -0.174 0.000 2.249 317 M HA 0.387 4.865 4.480 -0.003 0.000 0.351 317 M C -1.167 175.049 176.300 -0.140 0.000 1.180 317 M CA -0.109 55.119 55.300 -0.120 0.000 1.127 317 M CB 0.793 33.318 32.600 -0.126 0.000 1.546 317 M HN 0.256 nan 8.290 nan 0.000 0.461 318 F N 1.204 121.160 119.950 0.009 0.000 2.404 318 F HA 0.342 4.867 4.527 -0.003 0.000 0.345 318 F C 0.843 176.672 175.800 0.049 0.000 1.110 318 F CA -0.283 57.732 58.000 0.025 0.000 1.130 318 F CB 1.273 40.276 39.000 0.006 0.000 1.129 318 F HN 0.443 nan 8.300 nan 0.000 0.500 319 T N -0.478 114.234 114.554 0.264 0.000 2.908 319 T HA 0.746 5.094 4.350 -0.003 0.000 0.290 319 T C -0.382 174.437 174.700 0.198 0.000 1.034 319 T CA -0.709 61.529 62.100 0.230 0.000 1.010 319 T CB 2.049 71.064 68.868 0.244 0.000 1.068 319 T HN 0.620 nan 8.240 nan 0.000 0.481 320 T N -0.041 114.630 114.554 0.196 0.000 2.696 320 T HA 0.813 5.161 4.350 -0.003 0.000 0.291 320 T C -1.325 173.504 174.700 0.214 0.000 1.095 320 T CA -0.152 62.049 62.100 0.169 0.000 1.026 320 T CB 1.339 70.285 68.868 0.131 0.000 1.390 320 T HN 1.401 nan 8.240 nan 0.000 0.513 321 S N 0.125 115.947 115.700 0.205 0.000 2.625 321 S HA 0.808 5.276 4.470 -0.003 0.000 0.271 321 S C -1.165 173.580 174.600 0.241 0.000 1.161 321 S CA -0.683 57.666 58.200 0.247 0.000 0.820 321 S CB 1.480 64.754 63.200 0.122 0.000 1.137 321 S HN 0.977 nan 8.310 nan 0.000 0.470 322 S N 0.065 115.938 115.700 0.288 0.000 2.562 322 S HA 0.425 4.893 4.470 -0.003 0.000 0.274 322 S C -1.204 173.501 174.600 0.175 0.000 1.160 322 S CA -0.464 57.859 58.200 0.205 0.000 0.933 322 S CB 0.566 63.872 63.200 0.178 0.000 1.100 322 S HN 0.939 nan 8.310 nan 0.000 0.468 323 E N 3.319 123.579 120.200 0.101 0.000 2.199 323 E HA -0.246 4.102 4.350 -0.003 0.000 0.208 323 E C -0.170 176.467 176.600 0.062 0.000 1.310 323 E CA 0.542 56.986 56.400 0.073 0.000 0.709 323 E CB -1.434 28.309 29.700 0.071 0.000 1.127 323 E HN 0.733 nan 8.360 nan 0.000 0.354 324 N N -0.909 117.820 118.700 0.050 0.000 2.800 324 N HA -0.197 4.542 4.740 -0.003 0.000 0.250 324 N C -0.528 174.975 175.510 -0.011 0.000 1.078 324 N CA 1.510 54.572 53.050 0.021 0.000 0.804 324 N CB -0.518 37.976 38.487 0.012 0.000 1.135 324 N HN 0.444 nan 8.380 nan 0.000 0.565 325 R N 0.654 121.145 120.500 -0.016 0.000 2.637 325 R HA 0.346 4.685 4.340 -0.003 0.000 0.291 325 R C -0.033 176.090 176.300 -0.295 0.000 0.963 325 R CA -0.606 55.393 56.100 -0.168 0.000 0.901 325 R CB 1.851 32.028 30.300 -0.206 0.000 1.160 325 R HN 0.079 nan 8.270 nan 0.000 0.457 326 E N 2.090 122.073 120.200 -0.360 0.000 2.266 326 E HA 0.251 4.600 4.350 -0.003 0.000 0.277 326 E C -1.048 175.239 176.600 -0.521 0.000 1.018 326 E CA -0.255 55.979 56.400 -0.277 0.000 0.840 326 E CB 1.319 30.933 29.700 -0.143 0.000 1.082 326 E HN 0.350 nan 8.360 nan 0.000 0.395 327 Y N -0.043 120.311 120.300 0.090 0.000 2.512 327 Y HA 0.296 4.844 4.550 -0.003 0.000 0.348 327 Y C -0.346 175.640 175.900 0.143 0.000 0.990 327 Y CA -0.859 57.318 58.100 0.129 0.000 1.033 327 Y CB 1.506 40.034 38.460 0.113 0.000 1.259 327 Y HN 0.448 nan 8.280 nan 0.000 0.461 328 C N 4.107 123.591 119.300 0.306 0.000 2.351 328 C HA 0.522 4.980 4.460 -0.003 0.000 0.326 328 C C -0.194 174.858 174.990 0.103 0.000 1.272 328 C CA -1.036 58.056 59.018 0.124 0.000 1.650 328 C CB -0.022 27.607 27.740 -0.184 0.000 2.257 328 C HN 0.474 nan 8.230 nan 0.000 0.505 329 I N 3.782 124.415 120.570 0.105 0.000 2.598 329 I HA 0.068 4.236 4.170 -0.003 0.000 0.284 329 I C 0.923 177.074 176.117 0.056 0.000 1.140 329 I CA 0.186 61.559 61.300 0.122 0.000 1.420 329 I CB -0.141 37.911 38.000 0.087 0.000 1.387 329 I HN 0.763 nan 8.210 nan 0.000 0.553 330 K N 9.161 129.648 120.400 0.144 0.000 2.484 330 K HA 0.133 4.451 4.320 -0.003 0.000 0.280 330 K C -2.147 174.472 176.600 0.031 0.000 1.013 330 K CA -0.774 55.558 56.287 0.074 0.000 1.029 330 K CB 0.633 33.322 32.500 0.314 0.000 0.902 330 K HN 0.364 nan 8.250 nan 0.000 0.481 331 P HA 0.034 nan 4.420 nan 0.000 0.264 331 P C -0.304 177.077 177.300 0.134 0.000 1.259 331 P CA 0.386 63.521 63.100 0.057 0.000 0.841 331 P CB 0.301 32.047 31.700 0.077 0.000 1.232 332 M N -3.414 116.257 119.600 0.118 0.000 2.682 332 M HA 0.463 4.941 4.480 -0.003 0.000 0.272 332 M C -0.859 175.535 176.300 0.156 0.000 1.232 332 M CA -0.729 54.676 55.300 0.176 0.000 0.849 332 M CB 1.228 33.949 32.600 0.202 0.000 1.695 332 M HN -0.467 nan 8.290 nan 0.000 0.481 333 N N 0.033 118.763 118.700 0.050 0.000 2.325 333 N HA 0.135 4.873 4.740 -0.003 0.000 0.182 333 N C 1.181 176.462 175.510 -0.381 0.000 1.088 333 N CA 0.548 53.503 53.050 -0.158 0.000 0.879 333 N CB -0.084 38.233 38.487 -0.284 0.000 0.983 333 N HN 0.810 nan 8.380 nan 0.000 0.471 334 C N 1.785 120.937 119.300 -0.247 0.000 2.359 334 C HA -0.123 4.335 4.460 -0.003 0.000 0.277 334 C C -0.026 174.712 174.990 -0.419 0.000 1.192 334 C CA 0.802 59.508 59.018 -0.520 0.000 1.759 334 C CB -1.892 25.752 27.740 -0.161 0.000 2.038 334 C HN 0.310 nan 8.230 nan 0.000 0.448 335 P HA -0.020 nan 4.420 nan 0.000 0.215 335 P C 1.732 178.876 177.300 -0.261 0.000 1.153 335 P CA 2.468 65.346 63.100 -0.370 0.000 0.853 335 P CB -0.447 30.812 31.700 -0.735 0.000 0.788 336 G N -1.118 107.550 108.800 -0.221 0.000 2.422 336 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.218 336 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.218 336 G C 1.303 176.240 174.900 0.062 0.000 1.146 336 G CA 0.757 45.808 45.100 -0.081 0.000 0.769 336 G HN 0.390 nan 8.290 nan 0.000 0.547 337 H N -0.790 118.227 119.070 -0.089 0.000 2.491 337 H HA 0.028 4.583 4.556 -0.002 0.000 0.290 337 H C 2.592 177.971 175.328 0.085 0.000 1.050 337 H CA 0.376 56.427 56.048 0.004 0.000 1.309 337 H CB 0.400 30.149 29.762 -0.022 0.000 1.392 337 H HN 0.261 nan 8.280 nan 0.000 0.554 338 V N 0.867 120.861 119.914 0.133 0.000 2.488 338 V HA -0.187 3.931 4.120 -0.003 0.000 0.246 338 V C 2.163 178.292 176.094 0.059 0.000 1.046 338 V CA 1.171 63.540 62.300 0.115 0.000 1.053 338 V CB -0.175 31.665 31.823 0.028 0.000 0.679 338 V HN 0.416 nan 8.190 nan 0.000 0.458 339 Q N -0.143 119.662 119.800 0.008 0.000 2.124 339 Q HA -0.102 4.237 4.340 -0.003 0.000 0.202 339 Q C 2.205 178.200 176.000 -0.008 0.000 0.977 339 Q CA 1.685 57.479 55.803 -0.014 0.000 0.850 339 Q CB -0.357 28.357 28.738 -0.040 0.000 0.901 339 Q HN 0.582 nan 8.270 nan 0.000 0.429 340 I N -0.296 120.280 120.570 0.011 0.000 2.286 340 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 340 I C 2.129 178.206 176.117 -0.067 0.000 1.104 340 I CA 0.726 62.012 61.300 -0.024 0.000 1.397 340 I CB -0.287 37.704 38.000 -0.015 0.000 1.072 340 I HN 0.036 nan 8.210 nan 0.000 0.417 341 F N 2.159 121.954 119.950 -0.258 0.000 2.134 341 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 341 F C 2.072 177.714 175.800 -0.263 0.000 1.097 341 F CA 1.851 59.599 58.000 -0.418 0.000 1.264 341 F CB -0.579 37.919 39.000 -0.837 0.000 1.001 341 F HN 0.076 nan 8.300 nan 0.000 0.479 342 N N -0.446 118.231 118.700 -0.038 0.000 2.519 342 N HA -0.137 4.601 4.740 -0.003 0.000 0.186 342 N C -0.104 175.328 175.510 -0.130 0.000 1.062 342 N CA 0.062 53.072 53.050 -0.066 0.000 0.910 342 N CB -0.100 38.389 38.487 0.003 0.000 0.958 342 N HN 0.296 nan 8.380 nan 0.000 0.445 343 Q N 0.950 120.658 119.800 -0.154 0.000 2.406 343 Q HA 0.311 4.649 4.340 -0.003 0.000 0.242 343 Q C 0.209 176.100 176.000 -0.181 0.000 1.036 343 Q CA 0.022 55.743 55.803 -0.136 0.000 0.904 343 Q CB 1.001 29.676 28.738 -0.105 0.000 1.244 343 Q HN 0.340 nan 8.270 nan 0.000 0.478 344 G N 1.549 110.252 108.800 -0.162 0.000 2.784 344 G HA2 -0.155 3.804 3.960 -0.003 0.000 0.686 344 G HA3 -0.155 3.804 3.960 -0.003 0.000 0.686 344 G C -0.893 173.884 174.900 -0.205 0.000 1.156 344 G CA -1.184 43.815 45.100 -0.168 0.000 0.757 344 G HN 0.436 nan 8.290 nan 0.000 0.642 345 L N 2.316 123.449 121.223 -0.151 0.000 2.462 345 L HA 0.394 4.732 4.340 -0.003 0.000 0.272 345 L C 0.910 177.676 176.870 -0.173 0.000 1.166 345 L CA -0.008 54.752 54.840 -0.133 0.000 0.880 345 L CB 0.369 42.380 42.059 -0.080 0.000 1.142 345 L HN 0.359 nan 8.230 nan 0.000 0.473 346 K N 2.205 122.494 120.400 -0.185 0.000 2.156 346 K HA 0.686 5.004 4.320 -0.003 0.000 0.254 346 K C -0.199 176.433 176.600 0.053 0.000 0.950 346 K CA -0.429 55.746 56.287 -0.188 0.000 0.849 346 K CB 2.135 34.362 32.500 -0.456 0.000 1.100 346 K HN 0.742 nan 8.250 nan 0.000 0.434 347 S N 0.210 115.948 115.700 0.063 0.000 2.704 347 S HA 0.265 4.734 4.470 -0.003 0.000 0.296 347 S C 1.002 175.741 174.600 0.232 0.000 1.138 347 S CA -0.691 57.639 58.200 0.216 0.000 0.875 347 S CB 0.395 63.609 63.200 0.024 0.000 1.151 347 S HN 0.638 nan 8.310 nan 0.000 0.500 348 Y N 0.735 121.269 120.300 0.390 0.000 2.384 348 Y HA 0.107 4.656 4.550 -0.002 0.000 0.289 348 Y C 1.977 177.921 175.900 0.072 0.000 1.152 348 Y CA 1.110 59.358 58.100 0.246 0.000 1.258 348 Y CB -0.687 37.938 38.460 0.276 0.000 0.979 348 Y HN 0.584 nan 8.280 nan 0.000 0.549 349 R N 0.590 120.551 120.500 -0.897 0.000 2.241 349 R HA -0.110 4.229 4.340 -0.003 0.000 0.224 349 R C 0.891 177.021 176.300 -0.283 0.000 1.101 349 R CA 1.249 56.959 56.100 -0.651 0.000 0.995 349 R CB -0.213 29.720 30.300 -0.611 0.000 0.870 349 R HN 0.525 nan 8.270 nan 0.000 0.463 350 D N 0.252 120.526 120.400 -0.211 0.000 2.301 350 D HA 0.045 4.683 4.640 -0.003 0.000 0.206 350 D C 0.716 176.956 176.300 -0.100 0.000 0.979 350 D CA 0.458 54.372 54.000 -0.144 0.000 0.874 350 D CB 0.296 41.006 40.800 -0.151 0.000 0.968 350 D HN 0.112 nan 8.370 nan 0.000 0.510 351 L N 1.865 123.024 121.223 -0.106 0.000 2.395 351 L HA 0.302 4.640 4.340 -0.003 0.000 0.269 351 L C -2.209 174.628 176.870 -0.055 0.000 1.133 351 L CA -1.768 53.022 54.840 -0.084 0.000 0.812 351 L CB 0.135 42.096 42.059 -0.163 0.000 1.125 351 L HN -0.322 nan 8.230 nan 0.000 0.452 352 P HA 0.235 nan 4.420 nan 0.000 0.280 352 P C -0.938 176.335 177.300 -0.046 0.000 1.244 352 P CA -0.294 62.772 63.100 -0.056 0.000 0.784 352 P CB 0.930 32.585 31.700 -0.075 0.000 0.913 353 L N 4.383 125.620 121.223 0.023 0.000 2.276 353 L HA 0.414 4.753 4.340 -0.003 0.000 0.286 353 L C -0.125 176.791 176.870 0.077 0.000 1.024 353 L CA -0.609 54.269 54.840 0.064 0.000 0.826 353 L CB 0.449 42.609 42.059 0.168 0.000 1.211 353 L HN 0.281 nan 8.230 nan 0.000 0.422 354 R N 6.209 126.665 120.500 -0.073 0.000 2.229 354 R HA 0.404 4.742 4.340 -0.003 0.000 0.332 354 R C -0.731 175.570 176.300 0.001 0.000 0.989 354 R CA -0.408 55.582 56.100 -0.182 0.000 0.842 354 R CB 1.681 31.558 30.300 -0.705 0.000 1.119 354 R HN 0.617 nan 8.270 nan 0.000 0.456 355 M N 2.907 122.571 119.600 0.107 0.000 2.078 355 M HA 0.442 4.920 4.480 -0.003 0.000 0.320 355 M C -1.284 175.033 176.300 0.028 0.000 0.969 355 M CA -0.347 54.983 55.300 0.049 0.000 0.929 355 M CB 1.501 34.116 32.600 0.024 0.000 1.504 355 M HN 0.759 nan 8.290 nan 0.000 0.419 356 A N 4.156 126.975 122.820 -0.002 0.000 2.299 356 A HA 0.870 5.189 4.320 -0.003 0.000 0.332 356 A C -1.034 176.469 177.584 -0.135 0.000 1.131 356 A CA -0.462 51.516 52.037 -0.098 0.000 0.844 356 A CB 1.443 20.287 19.000 -0.260 0.000 1.251 356 A HN 0.845 nan 8.150 nan 0.000 0.486 357 E N 0.084 120.183 120.200 -0.168 0.000 2.378 357 E HA 0.444 4.792 4.350 -0.003 0.000 0.283 357 E C -2.111 174.344 176.600 -0.241 0.000 0.979 357 E CA -0.451 55.889 56.400 -0.099 0.000 0.795 357 E CB 1.077 30.925 29.700 0.246 0.000 1.221 357 E HN 0.437 nan 8.360 nan 0.000 0.428 358 F N 2.136 122.142 119.950 0.094 0.000 2.318 358 F HA 0.461 4.986 4.527 -0.003 0.000 0.356 358 F C 0.624 176.509 175.800 0.141 0.000 1.109 358 F CA -0.329 57.738 58.000 0.112 0.000 1.234 358 F CB 1.705 40.779 39.000 0.124 0.000 1.545 358 F HN 0.412 nan 8.300 nan 0.000 0.534 359 G N 0.800 109.740 108.800 0.234 0.000 2.487 359 G HA2 0.436 4.394 3.960 -0.003 0.000 0.314 359 G HA3 0.436 4.394 3.960 -0.003 0.000 0.314 359 G C -0.475 174.538 174.900 0.187 0.000 1.267 359 G CA -0.820 44.398 45.100 0.195 0.000 0.937 359 G HN 0.436 nan 8.290 nan 0.000 0.481 360 S N 0.428 116.307 115.700 0.298 0.000 2.549 360 S HA 0.387 4.856 4.470 -0.003 0.000 0.283 360 S C 0.244 174.847 174.600 0.006 0.000 1.320 360 S CA -0.455 57.816 58.200 0.118 0.000 1.058 360 S CB 0.643 63.921 63.200 0.131 0.000 0.882 360 S HN 0.577 nan 8.310 nan 0.000 0.498 361 C N 2.656 121.665 119.300 -0.485 0.000 2.614 361 C HA 0.736 5.194 4.460 -0.003 0.000 0.320 361 C C -0.351 174.151 174.990 -0.814 0.000 1.200 361 C CA -0.658 58.043 59.018 -0.528 0.000 1.700 361 C CB 0.940 28.269 27.740 -0.685 0.000 2.275 361 C HN 1.034 nan 8.230 nan 0.000 0.492 362 H N 0.303 119.318 119.070 -0.092 0.000 2.717 362 H HA 0.696 5.250 4.556 -0.003 0.000 0.366 362 H C -0.562 174.977 175.328 0.352 0.000 1.132 362 H CA -0.411 55.732 56.048 0.158 0.000 1.180 362 H CB 1.100 30.945 29.762 0.138 0.000 1.678 362 H HN 0.458 nan 8.280 nan 0.000 0.537 363 R N 1.309 122.140 120.500 0.551 0.000 2.574 363 R HA 0.213 4.552 4.340 -0.003 0.000 0.288 363 R C -0.537 175.892 176.300 0.214 0.000 1.004 363 R CA -0.981 55.329 56.100 0.350 0.000 0.895 363 R CB 1.586 32.099 30.300 0.355 0.000 1.191 363 R HN 0.503 nan 8.270 nan 0.000 0.444 364 N N 2.663 121.224 118.700 -0.233 0.000 3.210 364 N HA -0.045 4.694 4.740 -0.003 0.000 0.314 364 N C -0.567 174.860 175.510 -0.138 0.000 1.291 364 N CA 0.209 52.966 53.050 -0.487 0.000 1.202 364 N CB 0.241 38.141 38.487 -0.978 0.000 1.475 364 N HN 0.384 nan 8.380 nan 0.000 0.554 365 E N 0.682 120.894 120.200 0.021 0.000 2.442 365 E HA 0.041 4.390 4.350 -0.003 0.000 0.262 365 E C -2.152 174.462 176.600 0.024 0.000 1.004 365 E CA -1.402 55.015 56.400 0.028 0.000 0.928 365 E CB -0.134 29.607 29.700 0.070 0.000 0.937 365 E HN 0.369 nan 8.360 nan 0.000 0.446 366 P HA -0.063 nan 4.420 nan 0.000 0.263 366 P C 0.830 178.153 177.300 0.038 0.000 1.195 366 P CA 0.323 63.430 63.100 0.011 0.000 0.762 366 P CB 0.495 32.194 31.700 -0.001 0.000 0.799 367 S N 2.550 118.279 115.700 0.048 0.000 2.402 367 S HA -0.178 4.291 4.470 -0.003 0.000 0.233 367 S C 2.164 176.799 174.600 0.058 0.000 1.030 367 S CA 1.443 59.681 58.200 0.063 0.000 1.003 367 S CB -1.518 61.720 63.200 0.063 0.000 0.813 367 S HN 0.537 nan 8.310 nan 0.000 0.477 368 G N 1.645 110.471 108.800 0.042 0.000 2.422 368 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.218 368 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.218 368 G C 1.601 176.528 174.900 0.045 0.000 1.140 368 G CA 0.960 46.083 45.100 0.039 0.000 0.775 368 G HN 0.819 nan 8.290 nan 0.000 0.545 369 S N -0.265 115.461 115.700 0.043 0.000 2.603 369 S HA 0.311 4.779 4.470 -0.003 0.000 0.220 369 S C 0.878 175.528 174.600 0.082 0.000 0.967 369 S CA -0.479 57.748 58.200 0.045 0.000 0.920 369 S CB -0.222 62.993 63.200 0.025 0.000 0.773 369 S HN 0.173 nan 8.310 nan 0.000 0.529 370 L N 2.406 123.687 121.223 0.098 0.000 2.416 370 L HA 0.408 4.746 4.340 -0.003 0.000 0.272 370 L C 0.022 177.006 176.870 0.190 0.000 1.161 370 L CA -0.125 54.791 54.840 0.127 0.000 0.845 370 L CB 0.228 42.352 42.059 0.108 0.000 1.119 370 L HN 0.418 nan 8.230 nan 0.000 0.464 371 H N 2.169 121.287 119.070 0.081 0.000 3.224 371 H HA 0.413 4.967 4.556 -0.003 0.000 0.331 371 H C 0.300 175.719 175.328 0.151 0.000 1.002 371 H CA 0.222 56.330 56.048 0.100 0.000 1.473 371 H CB 1.093 30.914 29.762 0.097 0.000 1.830 371 H HN 0.713 nan 8.280 nan 0.000 0.485 372 G N 3.009 111.670 108.800 -0.231 0.000 2.684 372 G HA2 -0.373 3.586 3.960 -0.003 0.000 0.332 372 G HA3 -0.373 3.586 3.960 -0.003 0.000 0.332 372 G C 0.804 175.740 174.900 0.061 0.000 1.306 372 G CA 0.824 45.902 45.100 -0.037 0.000 1.002 372 G HN 0.641 nan 8.290 nan 0.000 0.545 373 L N 0.656 121.964 121.223 0.142 0.000 2.529 373 L HA 0.182 4.521 4.340 -0.003 0.000 0.223 373 L C 2.953 179.797 176.870 -0.044 0.000 1.113 373 L CA 0.190 54.970 54.840 -0.099 0.000 0.861 373 L CB -0.240 41.664 42.059 -0.257 0.000 1.012 373 L HN 0.389 nan 8.230 nan 0.000 0.461 374 M N -0.001 119.616 119.600 0.028 0.000 2.193 374 M HA -0.017 4.462 4.480 -0.003 0.000 0.265 374 M C 0.666 177.030 176.300 0.106 0.000 1.071 374 M CA 1.353 56.705 55.300 0.087 0.000 1.140 374 M CB -0.699 32.063 32.600 0.270 0.000 1.369 374 M HN 0.042 nan 8.290 nan 0.000 0.423 375 R N 0.535 121.117 120.500 0.137 0.000 2.422 375 R HA 0.538 4.876 4.340 -0.003 0.000 0.307 375 R C -0.790 175.568 176.300 0.097 0.000 1.004 375 R CA -0.327 55.832 56.100 0.098 0.000 0.882 375 R CB 1.715 32.086 30.300 0.119 0.000 1.164 375 R HN 0.111 nan 8.270 nan 0.000 0.489 376 V N -0.719 119.247 119.914 0.086 0.000 3.155 376 V HA 0.536 4.654 4.120 -0.003 0.000 0.313 376 V C 0.633 176.841 176.094 0.190 0.000 1.162 376 V CA -1.021 61.357 62.300 0.129 0.000 1.048 376 V CB 2.581 34.488 31.823 0.140 0.000 1.092 376 V HN 0.640 nan 8.190 nan 0.000 0.447 377 R N 0.949 121.589 120.500 0.233 0.000 2.146 377 R HA 0.323 4.661 4.340 -0.003 0.000 0.206 377 R C 1.009 177.521 176.300 0.353 0.000 1.049 377 R CA 0.810 57.109 56.100 0.331 0.000 1.029 377 R CB 0.302 30.819 30.300 0.362 0.000 0.949 377 R HN 0.899 nan 8.270 nan 0.000 0.471 378 G N 1.726 110.642 108.800 0.194 0.000 2.370 378 G HA2 0.486 4.445 3.960 -0.003 0.000 0.317 378 G HA3 0.486 4.445 3.960 -0.003 0.000 0.317 378 G C -0.727 174.212 174.900 0.065 0.000 1.162 378 G CA -0.368 44.636 45.100 -0.160 0.000 0.922 378 G HN 0.121 nan 8.290 nan 0.000 0.454 379 F N -0.412 119.476 119.950 -0.103 0.000 2.626 379 F HA 0.814 5.339 4.527 -0.002 0.000 0.311 379 F C -0.553 175.322 175.800 0.126 0.000 1.088 379 F CA -1.478 56.566 58.000 0.073 0.000 0.949 379 F CB 1.640 40.694 39.000 0.091 0.000 1.322 379 F HN 0.245 nan 8.300 nan 0.000 0.461 380 T N 2.325 117.084 114.554 0.342 0.000 2.864 380 T HA 0.370 4.719 4.350 -0.003 0.000 0.299 380 T C -0.716 174.195 174.700 0.351 0.000 1.011 380 T CA -0.629 61.661 62.100 0.316 0.000 0.975 380 T CB 1.202 70.376 68.868 0.511 0.000 0.962 380 T HN 0.624 nan 8.240 nan 0.000 0.448 381 Q N 1.839 121.815 119.800 0.294 0.000 2.205 381 Q HA 0.269 4.607 4.340 -0.003 0.000 0.249 381 Q C -0.129 175.940 176.000 0.114 0.000 0.948 381 Q CA -0.942 54.991 55.803 0.216 0.000 0.895 381 Q CB 1.152 30.021 28.738 0.218 0.000 1.249 381 Q HN 0.667 nan 8.270 nan 0.000 0.458 382 D N 0.743 121.153 120.400 0.018 0.000 2.845 382 D HA 0.038 4.677 4.640 -0.003 0.000 0.235 382 D C -0.666 175.504 176.300 -0.218 0.000 1.158 382 D CA -0.175 53.755 54.000 -0.118 0.000 0.990 382 D CB -0.243 40.490 40.800 -0.112 0.000 1.094 382 D HN 0.293 nan 8.370 nan 0.000 0.486 383 D N 0.456 120.750 120.400 -0.176 0.000 2.339 383 D HA 0.528 5.167 4.640 -0.003 0.000 0.245 383 D C -0.713 175.448 176.300 -0.231 0.000 1.115 383 D CA -0.230 53.667 54.000 -0.172 0.000 0.917 383 D CB 1.213 41.977 40.800 -0.060 0.000 1.192 383 D HN 0.443 nan 8.370 nan 0.000 0.428 384 A N 2.284 124.913 122.820 -0.318 0.000 2.608 384 A HA 0.611 4.929 4.320 -0.003 0.000 0.292 384 A C -1.667 175.589 177.584 -0.546 0.000 1.066 384 A CA -0.698 51.203 52.037 -0.226 0.000 0.676 384 A CB 1.082 20.002 19.000 -0.133 0.000 1.277 384 A HN 0.727 nan 8.150 nan 0.000 0.413 385 H N -0.509 118.570 119.070 0.015 0.000 2.771 385 H HA 0.649 5.203 4.556 -0.003 0.000 0.361 385 H C -1.053 174.091 175.328 -0.307 0.000 1.108 385 H CA -0.288 55.610 56.048 -0.250 0.000 1.201 385 H CB 1.698 31.226 29.762 -0.389 0.000 1.681 385 H HN 0.552 nan 8.280 nan 0.000 0.534 386 I N 3.597 123.973 120.570 -0.325 0.000 2.362 386 I HA 0.243 4.411 4.170 -0.003 0.000 0.289 386 I C -0.868 174.985 176.117 -0.439 0.000 0.994 386 I CA -0.544 60.593 61.300 -0.272 0.000 1.158 386 I CB 0.872 38.753 38.000 -0.197 0.000 1.315 386 I HN 0.366 nan 8.210 nan 0.000 0.451 387 F N 6.127 125.942 119.950 -0.225 0.000 2.404 387 F HA 0.543 5.069 4.527 -0.002 0.000 0.354 387 F C 0.536 176.187 175.800 -0.248 0.000 1.122 387 F CA -0.542 57.260 58.000 -0.331 0.000 1.080 387 F CB 1.210 39.868 39.000 -0.569 0.000 1.131 387 F HN 0.544 nan 8.300 nan 0.000 0.471 388 C N -0.132 119.113 119.300 -0.092 0.000 3.336 388 C HA 0.871 5.330 4.460 -0.003 0.000 0.339 388 C C -0.023 174.930 174.990 -0.063 0.000 1.468 388 C CA -0.864 58.100 59.018 -0.089 0.000 1.287 388 C CB 1.265 28.962 27.740 -0.073 0.000 1.682 388 C HN 0.930 nan 8.230 nan 0.000 0.451 389 T N -1.608 112.937 114.554 -0.014 0.000 2.918 389 T HA 0.406 4.755 4.350 -0.003 0.000 0.283 389 T C 0.656 175.402 174.700 0.077 0.000 1.001 389 T CA -0.089 62.061 62.100 0.084 0.000 1.041 389 T CB 0.923 69.874 68.868 0.140 0.000 1.028 389 T HN 0.806 nan 8.240 nan 0.000 0.511 390 E N 0.584 120.853 120.200 0.115 0.000 2.209 390 E HA -0.164 4.184 4.350 -0.003 0.000 0.196 390 E C 1.494 178.143 176.600 0.082 0.000 0.993 390 E CA 1.343 57.813 56.400 0.117 0.000 0.819 390 E CB -0.013 29.770 29.700 0.139 0.000 0.745 390 E HN 0.769 nan 8.360 nan 0.000 0.477 391 E N 0.181 120.426 120.200 0.074 0.000 2.511 391 E HA -0.099 4.249 4.350 -0.003 0.000 0.196 391 E C 1.323 177.949 176.600 0.044 0.000 1.066 391 E CA 0.472 56.906 56.400 0.057 0.000 0.871 391 E CB 0.111 29.845 29.700 0.057 0.000 0.863 391 E HN 0.296 nan 8.360 nan 0.000 0.520 392 Q N -0.536 119.287 119.800 0.038 0.000 2.353 392 Q HA 0.216 4.555 4.340 -0.003 0.000 0.240 392 Q C 1.796 177.800 176.000 0.007 0.000 0.868 392 Q CA -0.152 55.661 55.803 0.017 0.000 0.944 392 Q CB 0.363 29.104 28.738 0.004 0.000 1.104 392 Q HN 0.248 nan 8.270 nan 0.000 0.531 393 I N 1.348 121.925 120.570 0.013 0.000 2.103 393 I HA -0.433 3.736 4.170 -0.003 0.000 0.241 393 I C 2.612 178.736 176.117 0.011 0.000 1.036 393 I CA 1.800 63.103 61.300 0.005 0.000 1.300 393 I CB -0.380 37.641 38.000 0.035 0.000 1.010 393 I HN 0.216 nan 8.210 nan 0.000 0.406 394 R N 0.814 121.329 120.500 0.025 0.000 2.096 394 R HA -0.222 4.116 4.340 -0.003 0.000 0.240 394 R C 1.997 178.309 176.300 0.021 0.000 1.139 394 R CA 2.233 58.348 56.100 0.026 0.000 0.952 394 R CB -0.248 30.071 30.300 0.032 0.000 0.854 394 R HN 0.424 nan 8.270 nan 0.000 0.436 395 D N -0.100 120.309 120.400 0.015 0.000 2.178 395 D HA -0.137 4.502 4.640 -0.003 0.000 0.202 395 D C 1.745 178.048 176.300 0.005 0.000 0.974 395 D CA 0.899 54.904 54.000 0.009 0.000 0.841 395 D CB 0.039 40.841 40.800 0.003 0.000 0.953 395 D HN 0.286 nan 8.370 nan 0.000 0.478 396 E N 0.574 120.771 120.200 -0.005 0.000 2.072 396 E HA -0.077 4.272 4.350 -0.003 0.000 0.190 396 E C 2.507 179.112 176.600 0.007 0.000 0.982 396 E CA 0.249 56.640 56.400 -0.016 0.000 0.803 396 E CB -0.250 29.423 29.700 -0.045 0.000 0.755 396 E HN 0.155 nan 8.360 nan 0.000 0.453 397 V N 2.587 122.509 119.914 0.014 0.000 2.343 397 V HA -0.230 3.889 4.120 -0.003 0.000 0.247 397 V C 1.892 178.021 176.094 0.058 0.000 1.051 397 V CA 1.579 63.899 62.300 0.033 0.000 1.036 397 V CB -0.555 31.286 31.823 0.030 0.000 0.654 397 V HN 0.200 nan 8.190 nan 0.000 0.451 398 N N 0.969 119.700 118.700 0.051 0.000 2.289 398 N HA -0.106 4.633 4.740 -0.003 0.000 0.184 398 N C 1.879 177.438 175.510 0.080 0.000 1.016 398 N CA 1.522 54.610 53.050 0.063 0.000 0.872 398 N CB -0.500 38.013 38.487 0.044 0.000 0.973 398 N HN 0.550 nan 8.380 nan 0.000 0.433 399 G N 0.296 109.143 108.800 0.078 0.000 2.402 399 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.216 399 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.216 399 G C 1.835 176.839 174.900 0.175 0.000 1.162 399 G CA 0.761 45.944 45.100 0.138 0.000 0.777 399 G HN 0.355 nan 8.290 nan 0.000 0.539 400 C N 0.740 120.091 119.300 0.085 0.000 2.435 400 C HA 0.095 4.554 4.460 -0.003 0.000 0.279 400 C C 2.775 177.722 174.990 -0.071 0.000 1.321 400 C CA -0.098 58.917 59.018 -0.004 0.000 1.752 400 C CB -0.748 26.983 27.740 -0.015 0.000 1.959 400 C HN 0.380 nan 8.230 nan 0.000 0.500 401 I N 1.163 121.755 120.570 0.037 0.000 2.179 401 I HA -0.165 4.003 4.170 -0.003 0.000 0.242 401 I C 2.669 178.868 176.117 0.136 0.000 1.088 401 I CA 1.670 63.032 61.300 0.105 0.000 1.357 401 I CB -1.169 36.950 38.000 0.200 0.000 1.051 401 I HN 0.416 nan 8.210 nan 0.000 0.409 402 R N 0.194 120.781 120.500 0.145 0.000 2.096 402 R HA -0.174 4.165 4.340 -0.003 0.000 0.235 402 R C 2.233 178.641 176.300 0.180 0.000 1.127 402 R CA 1.034 57.249 56.100 0.191 0.000 0.968 402 R CB -0.495 29.930 30.300 0.209 0.000 0.861 402 R HN 0.227 nan 8.270 nan 0.000 0.440 403 L N 0.820 122.077 121.223 0.056 0.000 2.056 403 L HA -0.125 4.214 4.340 -0.003 0.000 0.207 403 L C 2.080 178.747 176.870 -0.338 0.000 1.078 403 L CA 1.442 56.087 54.840 -0.324 0.000 0.749 403 L CB -0.328 41.322 42.059 -0.680 0.000 0.901 403 L HN -0.126 nan 8.230 nan 0.000 0.433 404 V N -0.656 119.002 119.914 -0.426 0.000 2.219 404 V HA -0.372 3.746 4.120 -0.003 0.000 0.248 404 V C 2.316 177.981 176.094 -0.714 0.000 1.053 404 V CA 2.394 64.204 62.300 -0.815 0.000 1.009 404 V CB -1.046 30.051 31.823 -1.211 0.000 0.636 404 V HN 0.438 nan 8.190 nan 0.000 0.445 405 Y N 0.217 120.341 120.300 -0.294 0.000 2.333 405 Y HA -0.199 4.350 4.550 -0.003 0.000 0.290 405 Y C 2.434 178.367 175.900 0.055 0.000 1.144 405 Y CA 1.620 59.701 58.100 -0.031 0.000 1.228 405 Y CB -0.508 37.991 38.460 0.065 0.000 0.985 405 Y HN 0.341 nan 8.280 nan 0.000 0.542 406 D N 0.052 120.537 120.400 0.142 0.000 2.084 406 D HA -0.171 4.467 4.640 -0.003 0.000 0.196 406 D C 2.015 178.421 176.300 0.176 0.000 0.985 406 D CA 1.566 55.656 54.000 0.151 0.000 0.826 406 D CB -0.142 40.743 40.800 0.141 0.000 0.978 406 D HN 0.282 nan 8.370 nan 0.000 0.456 407 M N -0.845 118.826 119.600 0.118 0.000 2.156 407 M HA -0.148 4.330 4.480 -0.003 0.000 0.264 407 M C 2.122 178.795 176.300 0.621 0.000 1.067 407 M CA 0.816 56.335 55.300 0.364 0.000 1.131 407 M CB -0.300 32.425 32.600 0.208 0.000 1.368 407 M HN 0.064 nan 8.290 nan 0.000 0.416 408 Y N 0.766 121.272 120.300 0.344 0.000 2.165 408 Y HA -0.204 4.344 4.550 -0.002 0.000 0.286 408 Y C 3.092 179.270 175.900 0.462 0.000 1.155 408 Y CA 1.441 59.835 58.100 0.490 0.000 1.164 408 Y CB -1.637 36.993 38.460 0.282 0.000 0.978 408 Y HN 0.396 nan 8.280 nan 0.000 0.513 409 S N -1.429 114.547 115.700 0.460 0.000 2.419 409 S HA -0.164 4.304 4.470 -0.003 0.000 0.233 409 S C 1.938 176.635 174.600 0.161 0.000 1.016 409 S CA 1.540 59.918 58.200 0.296 0.000 0.974 409 S CB -1.011 62.329 63.200 0.233 0.000 0.786 409 S HN 0.407 nan 8.310 nan 0.000 0.492 410 T N 1.585 116.185 114.554 0.078 0.000 2.759 410 T HA 0.032 4.381 4.350 -0.003 0.000 0.269 410 T C 0.764 175.284 174.700 -0.300 0.000 1.042 410 T CA 1.334 63.287 62.100 -0.245 0.000 1.140 410 T CB -0.505 67.995 68.868 -0.613 0.000 0.864 410 T HN 0.569 nan 8.240 nan 0.000 0.455 411 F N 0.493 120.548 119.950 0.174 0.000 2.732 411 F HA 0.405 4.930 4.527 -0.003 0.000 0.303 411 F C 1.857 177.506 175.800 -0.251 0.000 1.110 411 F CA -0.134 57.921 58.000 0.091 0.000 1.355 411 F CB -0.367 38.732 39.000 0.165 0.000 1.081 411 F HN 0.251 nan 8.300 nan 0.000 0.565 412 G N -0.202 108.592 108.800 -0.010 0.000 2.143 412 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.249 412 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.249 412 G C -0.033 174.823 174.900 -0.073 0.000 0.981 412 G CA -0.541 44.523 45.100 -0.059 0.000 0.665 412 G HN 0.159 nan 8.290 nan 0.000 0.528 413 F N 1.372 121.475 119.950 0.255 0.000 2.390 413 F HA 0.556 5.081 4.527 -0.003 0.000 0.361 413 F C 1.263 177.210 175.800 0.244 0.000 1.124 413 F CA -0.650 57.469 58.000 0.200 0.000 1.149 413 F CB 1.176 40.246 39.000 0.116 0.000 1.160 413 F HN 0.187 nan 8.300 nan 0.000 0.501 414 E N 0.865 121.296 120.200 0.385 0.000 2.372 414 E HA 0.025 4.373 4.350 -0.003 0.000 0.201 414 E C 0.460 177.255 176.600 0.325 0.000 0.938 414 E CA -0.095 56.504 56.400 0.331 0.000 0.944 414 E CB 0.429 30.272 29.700 0.237 0.000 0.937 414 E HN 0.314 nan 8.360 nan 0.000 0.495 415 K N 1.900 122.484 120.400 0.307 0.000 2.273 415 K HA 0.252 4.570 4.320 -0.003 0.000 0.287 415 K C -1.234 175.577 176.600 0.351 0.000 1.089 415 K CA -0.197 56.244 56.287 0.257 0.000 0.909 415 K CB 0.234 32.825 32.500 0.153 0.000 1.123 415 K HN -0.115 nan 8.250 nan 0.000 0.473 416 I N 4.751 125.533 120.570 0.355 0.000 2.447 416 I HA 0.188 4.357 4.170 -0.003 0.000 0.287 416 I C -0.634 175.691 176.117 0.346 0.000 1.023 416 I CA -0.711 60.819 61.300 0.383 0.000 1.083 416 I CB 1.935 40.159 38.000 0.374 0.000 1.245 416 I HN 0.222 nan 8.210 nan 0.000 0.434 417 V N 6.748 126.861 119.914 0.331 0.000 2.539 417 V HA 0.584 4.703 4.120 -0.003 0.000 0.292 417 V C -0.087 176.090 176.094 0.139 0.000 1.045 417 V CA -0.687 61.755 62.300 0.236 0.000 0.945 417 V CB 1.907 33.896 31.823 0.276 0.000 0.993 417 V HN 0.420 nan 8.190 nan 0.000 0.464 418 V N 4.690 124.645 119.914 0.068 0.000 2.628 418 V HA 0.590 4.708 4.120 -0.003 0.000 0.306 418 V C -0.365 175.691 176.094 -0.062 0.000 1.045 418 V CA -0.942 61.288 62.300 -0.116 0.000 0.905 418 V CB 2.053 33.783 31.823 -0.155 0.000 0.997 418 V HN 0.876 nan 8.190 nan 0.000 0.436 419 K N 4.046 124.348 120.400 -0.162 0.000 2.541 419 K HA 0.535 4.854 4.320 -0.003 0.000 0.250 419 K C -1.336 175.165 176.600 -0.166 0.000 0.950 419 K CA -0.552 55.685 56.287 -0.083 0.000 0.805 419 K CB 2.673 35.156 32.500 -0.028 0.000 1.166 419 K HN 0.548 nan 8.250 nan 0.000 0.430 420 L N 2.895 124.006 121.223 -0.186 0.000 2.287 420 L HA 0.267 4.606 4.340 -0.003 0.000 0.280 420 L C -0.701 176.157 176.870 -0.020 0.000 1.055 420 L CA -0.245 54.455 54.840 -0.234 0.000 0.863 420 L CB 0.907 42.636 42.059 -0.549 0.000 1.245 420 L HN 0.584 nan 8.230 nan 0.000 0.432 421 S N 2.329 118.041 115.700 0.020 0.000 2.510 421 S HA 0.206 4.675 4.470 -0.003 0.000 0.279 421 S C 0.478 175.176 174.600 0.164 0.000 1.284 421 S CA -0.374 57.881 58.200 0.091 0.000 1.059 421 S CB 0.716 63.951 63.200 0.059 0.000 0.901 421 S HN 0.757 nan 8.310 nan 0.000 0.491 422 T N 0.364 115.036 114.554 0.198 0.000 2.884 422 T HA 0.416 4.765 4.350 -0.003 0.000 0.277 422 T C 0.236 175.013 174.700 0.128 0.000 0.976 422 T CA -1.292 60.952 62.100 0.239 0.000 0.956 422 T CB 0.348 69.341 68.868 0.207 0.000 1.113 422 T HN 0.706 nan 8.240 nan 0.000 0.554 423 R N 0.981 121.456 120.500 -0.043 0.000 2.486 423 R HA 0.103 4.441 4.340 -0.003 0.000 0.304 423 R C -2.405 173.607 176.300 -0.480 0.000 0.913 423 R CA -0.869 54.746 56.100 -0.810 0.000 1.124 423 R CB -0.801 28.881 30.300 -1.030 0.000 0.891 423 R HN 0.459 nan 8.270 nan 0.000 0.410 424 P HA 0.121 nan 4.420 nan 0.000 0.280 424 P C -0.168 177.003 177.300 -0.214 0.000 1.272 424 P CA -0.519 62.460 63.100 -0.202 0.000 0.819 424 P CB 1.015 32.665 31.700 -0.083 0.000 1.122 425 E N -0.156 119.968 120.200 -0.126 0.000 2.058 425 E HA -0.188 4.161 4.350 -0.003 0.000 0.194 425 E C 0.404 176.952 176.600 -0.087 0.000 0.997 425 E CA 1.544 57.880 56.400 -0.106 0.000 0.801 425 E CB -0.078 29.581 29.700 -0.068 0.000 0.746 425 E HN 0.223 nan 8.360 nan 0.000 0.450 426 K N 1.159 121.530 120.400 -0.047 0.000 2.300 426 K HA 0.117 4.435 4.320 -0.003 0.000 0.264 426 K C -0.678 175.962 176.600 0.066 0.000 1.083 426 K CA -0.206 56.077 56.287 -0.006 0.000 0.958 426 K CB 0.304 32.799 32.500 -0.008 0.000 1.318 426 K HN 0.063 nan 8.250 nan 0.000 0.448 427 R N 2.120 122.666 120.500 0.077 0.000 2.950 427 R HA 0.606 4.944 4.340 -0.003 0.000 0.253 427 R C -0.648 175.852 176.300 0.334 0.000 1.168 427 R CA -0.995 55.255 56.100 0.249 0.000 1.014 427 R CB 0.830 31.165 30.300 0.057 0.000 1.228 427 R HN 0.110 nan 8.270 nan 0.000 0.487 428 I N 0.787 121.667 120.570 0.516 0.000 2.595 428 I HA 0.578 4.747 4.170 -0.003 0.000 0.275 428 I C -0.299 176.065 176.117 0.411 0.000 1.092 428 I CA -0.189 61.370 61.300 0.432 0.000 1.145 428 I CB 0.164 38.478 38.000 0.522 0.000 1.276 428 I HN 0.986 nan 8.210 nan 0.000 0.497 429 G N 3.147 112.152 108.800 0.341 0.000 2.358 429 G HA2 0.244 4.202 3.960 -0.003 0.000 0.303 429 G HA3 0.244 4.202 3.960 -0.003 0.000 0.303 429 G C -0.773 174.276 174.900 0.249 0.000 1.537 429 G CA -0.691 44.580 45.100 0.285 0.000 0.928 429 G HN 0.456 nan 8.290 nan 0.000 0.656 430 S N 0.033 115.828 115.700 0.158 0.000 2.576 430 S HA 0.317 4.786 4.470 -0.003 0.000 0.276 430 S C 0.762 175.460 174.600 0.162 0.000 1.339 430 S CA 0.275 58.544 58.200 0.116 0.000 1.039 430 S CB 1.426 64.665 63.200 0.064 0.000 0.902 430 S HN 0.530 nan 8.310 nan 0.000 0.516 431 D N 1.412 121.868 120.400 0.092 0.000 2.265 431 D HA -0.123 4.515 4.640 -0.003 0.000 0.208 431 D C 1.597 177.962 176.300 0.108 0.000 0.977 431 D CA 1.037 55.084 54.000 0.078 0.000 0.871 431 D CB -0.051 40.758 40.800 0.014 0.000 0.925 431 D HN 0.703 nan 8.370 nan 0.000 0.485 432 E N 0.917 121.162 120.200 0.075 0.000 2.047 432 E HA -0.154 4.194 4.350 -0.003 0.000 0.191 432 E C 2.177 178.796 176.600 0.031 0.000 0.987 432 E CA 0.292 56.720 56.400 0.047 0.000 0.799 432 E CB -0.375 29.340 29.700 0.025 0.000 0.752 432 E HN 0.345 nan 8.360 nan 0.000 0.449 433 M N 0.145 119.749 119.600 0.007 0.000 2.115 433 M HA -0.224 4.254 4.480 -0.003 0.000 0.258 433 M C 2.062 178.253 176.300 -0.182 0.000 1.071 433 M CA 2.025 57.225 55.300 -0.166 0.000 1.100 433 M CB -0.354 32.093 32.600 -0.255 0.000 1.292 433 M HN 0.083 nan 8.290 nan 0.000 0.415 434 W N 1.400 122.596 121.300 -0.174 0.000 2.325 434 W HA -0.222 4.437 4.660 -0.002 0.000 0.299 434 W C 2.109 178.606 176.519 -0.038 0.000 1.215 434 W CA 1.515 58.804 57.345 -0.093 0.000 1.244 434 W CB -0.978 28.461 29.460 -0.035 0.000 1.140 434 W HN 0.386 nan 8.180 nan 0.000 0.523 435 D N -0.294 120.217 120.400 0.185 0.000 2.106 435 D HA -0.222 4.417 4.640 -0.003 0.000 0.191 435 D C 2.067 178.416 176.300 0.081 0.000 0.997 435 D CA 1.921 55.993 54.000 0.120 0.000 0.834 435 D CB -0.461 40.387 40.800 0.080 0.000 0.956 435 D HN 0.091 nan 8.370 nan 0.000 0.448 436 R N 1.128 121.647 120.500 0.031 0.000 2.066 436 R HA -0.038 4.301 4.340 -0.003 0.000 0.232 436 R C 2.102 178.418 176.300 0.028 0.000 1.131 436 R CA 1.871 57.981 56.100 0.018 0.000 0.955 436 R CB -0.790 29.499 30.300 -0.018 0.000 0.851 436 R HN 0.073 nan 8.270 nan 0.000 0.432 437 A N 1.000 123.805 122.820 -0.025 0.000 1.859 437 A HA -0.234 4.085 4.320 -0.003 0.000 0.217 437 A C 2.039 179.666 177.584 0.072 0.000 1.198 437 A CA 2.013 54.069 52.037 0.033 0.000 0.629 437 A CB -0.763 18.171 19.000 -0.110 0.000 0.830 437 A HN 0.601 nan 8.150 nan 0.000 0.446 438 E N -0.352 119.911 120.200 0.106 0.000 2.153 438 E HA -0.086 4.262 4.350 -0.003 0.000 0.194 438 E C 2.282 178.954 176.600 0.120 0.000 0.988 438 E CA 0.792 57.279 56.400 0.144 0.000 0.811 438 E CB -0.310 29.532 29.700 0.236 0.000 0.746 438 E HN 0.635 nan 8.360 nan 0.000 0.466 439 A N 2.090 124.977 122.820 0.111 0.000 1.877 439 A HA -0.235 4.083 4.320 -0.003 0.000 0.216 439 A C 1.816 179.446 177.584 0.076 0.000 1.186 439 A CA 1.700 53.798 52.037 0.102 0.000 0.620 439 A CB -0.384 18.667 19.000 0.085 0.000 0.822 439 A HN 0.108 nan 8.150 nan 0.000 0.443 440 D N 0.133 120.571 120.400 0.063 0.000 2.104 440 D HA -0.157 4.481 4.640 -0.003 0.000 0.194 440 D C 2.004 178.317 176.300 0.023 0.000 0.994 440 D CA 1.392 55.422 54.000 0.049 0.000 0.830 440 D CB -0.330 40.506 40.800 0.059 0.000 0.959 440 D HN 0.468 nan 8.370 nan 0.000 0.452 441 L N 0.764 121.989 121.223 0.003 0.000 2.017 441 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 441 L C 2.682 179.465 176.870 -0.146 0.000 1.073 441 L CA 1.190 55.989 54.840 -0.069 0.000 0.745 441 L CB -0.435 41.568 42.059 -0.094 0.000 0.894 441 L HN -0.028 nan 8.230 nan 0.000 0.432 442 A N -0.380 122.382 122.820 -0.096 0.000 1.898 442 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 442 A C 2.309 179.937 177.584 0.074 0.000 1.181 442 A CA 1.559 53.564 52.037 -0.053 0.000 0.620 442 A CB -0.772 18.361 19.000 0.222 0.000 0.819 442 A HN 0.186 nan 8.150 nan 0.000 0.442 443 V N -0.011 119.950 119.914 0.078 0.000 2.343 443 V HA -0.238 3.880 4.120 -0.003 0.000 0.247 443 V C 3.034 179.164 176.094 0.060 0.000 1.051 443 V CA 1.854 64.203 62.300 0.082 0.000 1.036 443 V CB -1.265 30.599 31.823 0.068 0.000 0.654 443 V HN 0.604 nan 8.190 nan 0.000 0.451 444 A N -0.246 122.594 122.820 0.034 0.000 1.902 444 A HA -0.152 4.167 4.320 -0.003 0.000 0.217 444 A C 2.215 179.823 177.584 0.040 0.000 1.181 444 A CA 1.717 53.774 52.037 0.033 0.000 0.623 444 A CB -0.530 18.485 19.000 0.025 0.000 0.818 444 A HN 0.505 nan 8.150 nan 0.000 0.443 445 L N -0.873 120.356 121.223 0.011 0.000 2.201 445 L HA -0.171 4.168 4.340 -0.003 0.000 0.212 445 L C 2.542 179.480 176.870 0.113 0.000 1.105 445 L CA 1.311 56.174 54.840 0.039 0.000 0.775 445 L CB -0.423 41.570 42.059 -0.110 0.000 0.913 445 L HN 0.503 nan 8.230 nan 0.000 0.440 446 E N -0.042 120.234 120.200 0.127 0.000 2.076 446 E HA -0.183 4.165 4.350 -0.003 0.000 0.190 446 E C 1.807 178.451 176.600 0.073 0.000 0.979 446 E CA 0.643 57.115 56.400 0.121 0.000 0.807 446 E CB 0.039 29.816 29.700 0.129 0.000 0.761 446 E HN 0.469 nan 8.360 nan 0.000 0.454 447 E N 0.585 120.821 120.200 0.060 0.000 2.455 447 E HA -0.115 4.234 4.350 -0.003 0.000 0.202 447 E C 0.916 177.534 176.600 0.029 0.000 1.045 447 E CA 0.416 56.840 56.400 0.041 0.000 0.872 447 E CB 0.059 29.781 29.700 0.037 0.000 0.792 447 E HN 0.189 nan 8.360 nan 0.000 0.542 448 N N 0.446 119.165 118.700 0.031 0.000 2.171 448 N HA 0.013 4.752 4.740 -0.003 0.000 0.212 448 N C -0.558 174.943 175.510 -0.016 0.000 1.184 448 N CA -0.006 53.044 53.050 -0.001 0.000 0.888 448 N CB 0.709 39.194 38.487 -0.004 0.000 1.038 448 N HN -0.030 nan 8.380 nan 0.000 0.517 449 N N 1.146 119.858 118.700 0.021 0.000 2.671 449 N HA -0.167 4.572 4.740 -0.003 0.000 0.261 449 N C -1.151 174.374 175.510 0.026 0.000 1.053 449 N CA 0.691 53.756 53.050 0.025 0.000 0.732 449 N CB -1.304 37.187 38.487 0.006 0.000 0.887 449 N HN 0.406 nan 8.380 nan 0.000 0.546 450 I N 0.668 121.285 120.570 0.078 0.000 2.448 450 I HA 0.289 4.457 4.170 -0.003 0.000 0.281 450 I C -2.066 174.171 176.117 0.199 0.000 1.027 450 I CA -1.802 59.567 61.300 0.116 0.000 1.111 450 I CB 1.832 39.910 38.000 0.130 0.000 1.236 450 I HN -0.141 nan 8.210 nan 0.000 0.452 451 P HA 0.147 nan 4.420 nan 0.000 0.266 451 P C -0.986 176.411 177.300 0.162 0.000 1.195 451 P CA 0.299 63.444 63.100 0.075 0.000 0.768 451 P CB 0.305 32.029 31.700 0.040 0.000 0.838 452 F N -0.756 119.170 119.950 -0.041 0.000 2.693 452 F HA 0.638 5.164 4.527 -0.002 0.000 0.309 452 F C -1.083 174.645 175.800 -0.119 0.000 1.129 452 F CA -1.046 56.891 58.000 -0.105 0.000 0.948 452 F CB 1.311 40.195 39.000 -0.192 0.000 1.315 452 F HN 0.086 nan 8.300 nan 0.000 0.447 453 E N 0.715 120.988 120.200 0.121 0.000 2.299 453 E HA 0.376 4.724 4.350 -0.003 0.000 0.260 453 E C -1.805 174.884 176.600 0.148 0.000 0.944 453 E CA -0.760 55.700 56.400 0.101 0.000 0.815 453 E CB 2.356 32.115 29.700 0.098 0.000 1.252 453 E HN 0.671 nan 8.360 nan 0.000 0.418 454 Y N 0.253 120.649 120.300 0.161 0.000 2.387 454 Y HA 0.246 4.794 4.550 -0.003 0.000 0.336 454 Y C 0.601 176.550 175.900 0.081 0.000 1.067 454 Y CA -0.569 57.623 58.100 0.154 0.000 1.114 454 Y CB 1.338 39.884 38.460 0.145 0.000 1.208 454 Y HN 0.124 nan 8.280 nan 0.000 0.458 455 Q N 3.870 123.794 119.800 0.207 0.000 2.834 455 Q HA 0.308 4.647 4.340 -0.003 0.000 0.271 455 Q C -0.825 175.243 176.000 0.113 0.000 1.196 455 Q CA -0.383 55.493 55.803 0.121 0.000 1.063 455 Q CB 0.429 29.209 28.738 0.070 0.000 1.265 455 Q HN 0.664 nan 8.270 nan 0.000 0.526 456 L N 0.758 122.051 121.223 0.116 0.000 2.720 456 L HA -0.188 4.150 4.340 -0.003 0.000 0.289 456 L C 1.374 178.258 176.870 0.024 0.000 1.232 456 L CA 1.004 55.884 54.840 0.067 0.000 0.915 456 L CB -0.349 41.727 42.059 0.028 0.000 1.184 456 L HN 0.870 nan 8.230 nan 0.000 0.491 457 G N 2.594 111.394 108.800 -0.001 0.000 2.187 457 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.261 457 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.261 457 G C 0.501 175.390 174.900 -0.019 0.000 1.000 457 G CA 0.614 45.687 45.100 -0.044 0.000 0.718 457 G HN 0.815 nan 8.290 nan 0.000 0.519 458 E N -0.143 120.069 120.200 0.020 0.000 2.499 458 E HA 0.401 4.750 4.350 -0.003 0.000 0.199 458 E C 1.569 178.193 176.600 0.041 0.000 1.016 458 E CA 0.140 56.555 56.400 0.024 0.000 0.933 458 E CB 0.495 30.211 29.700 0.027 0.000 1.050 458 E HN 0.522 nan 8.360 nan 0.000 0.462 459 G N 0.600 109.446 108.800 0.077 0.000 2.580 459 G HA2 0.515 4.474 3.960 -0.003 0.000 0.278 459 G HA3 0.515 4.474 3.960 -0.003 0.000 0.278 459 G C -0.123 174.819 174.900 0.071 0.000 1.212 459 G CA -0.334 44.847 45.100 0.136 0.000 0.939 459 G HN 0.230 nan 8.290 nan 0.000 0.513 460 A N -0.539 122.235 122.820 -0.075 0.000 2.313 460 A HA 0.504 4.823 4.320 -0.003 0.000 0.261 460 A C 0.875 178.364 177.584 -0.159 0.000 1.090 460 A CA -0.158 51.661 52.037 -0.363 0.000 0.807 460 A CB 0.208 18.475 19.000 -1.221 0.000 1.055 460 A HN 1.226 nan 8.150 nan 0.000 0.492 461 F N -0.732 119.149 119.950 -0.116 0.000 2.546 461 F HA -0.060 4.466 4.527 -0.003 0.000 0.298 461 F C 1.047 177.024 175.800 0.296 0.000 1.120 461 F CA 0.993 59.081 58.000 0.147 0.000 1.456 461 F CB -0.736 38.351 39.000 0.145 0.000 1.088 461 F HN 0.546 nan 8.300 nan 0.000 0.572 462 Y N -0.401 119.656 120.300 -0.405 0.000 2.467 462 Y HA 0.739 5.287 4.550 -0.002 0.000 0.250 462 Y C 0.597 176.416 175.900 -0.134 0.000 1.155 462 Y CA -0.918 57.013 58.100 -0.281 0.000 1.249 462 Y CB -0.238 37.879 38.460 -0.573 0.000 1.146 462 Y HN 0.151 nan 8.280 nan 0.000 0.524 463 G N 0.351 108.960 108.800 -0.319 0.000 2.347 463 G HA2 0.299 4.257 3.960 -0.003 0.000 0.303 463 G HA3 0.299 4.257 3.960 -0.003 0.000 0.303 463 G C -3.514 171.119 174.900 -0.445 0.000 1.481 463 G CA -1.169 43.609 45.100 -0.537 0.000 0.914 463 G HN -0.109 nan 8.290 nan 0.000 0.638 464 P HA 0.484 nan 4.420 nan 0.000 0.278 464 P C -0.927 176.362 177.300 -0.018 0.000 1.266 464 P CA -0.271 62.846 63.100 0.028 0.000 0.807 464 P CB 1.764 33.532 31.700 0.114 0.000 1.094 465 K N -0.026 120.381 120.400 0.011 0.000 2.533 465 K HA 0.691 5.009 4.320 -0.003 0.000 0.272 465 K C -1.361 175.213 176.600 -0.044 0.000 0.985 465 K CA -1.006 55.273 56.287 -0.013 0.000 0.876 465 K CB 1.397 33.893 32.500 -0.008 0.000 1.452 465 K HN 0.265 nan 8.250 nan 0.000 0.439 466 I N 1.168 121.713 120.570 -0.042 0.000 2.465 466 I HA 0.327 4.496 4.170 -0.003 0.000 0.291 466 I C -0.835 175.237 176.117 -0.075 0.000 1.014 466 I CA -0.757 60.457 61.300 -0.144 0.000 1.093 466 I CB 2.145 40.038 38.000 -0.177 0.000 1.267 466 I HN 0.612 nan 8.210 nan 0.000 0.431 467 E N 5.169 125.259 120.200 -0.183 0.000 2.222 467 E HA 0.537 4.886 4.350 -0.003 0.000 0.267 467 E C -1.609 174.891 176.600 -0.168 0.000 0.884 467 E CA -0.696 55.691 56.400 -0.022 0.000 0.764 467 E CB 2.494 32.202 29.700 0.013 0.000 1.169 467 E HN 0.254 nan 8.360 nan 0.000 0.413 468 F N 0.841 120.826 119.950 0.059 0.000 2.444 468 F HA 0.346 4.872 4.527 -0.002 0.000 0.342 468 F C 0.332 176.202 175.800 0.115 0.000 1.121 468 F CA -0.630 57.431 58.000 0.102 0.000 0.997 468 F CB 1.945 41.004 39.000 0.098 0.000 1.130 468 F HN 0.139 nan 8.300 nan 0.000 0.454 469 T N 4.911 119.604 114.554 0.230 0.000 2.786 469 T HA 0.549 4.897 4.350 -0.003 0.000 0.283 469 T C -0.075 174.670 174.700 0.076 0.000 0.992 469 T CA -0.540 61.616 62.100 0.093 0.000 0.954 469 T CB 0.787 69.664 68.868 0.015 0.000 0.934 469 T HN 0.321 nan 8.240 nan 0.000 0.440 470 L N 2.904 124.064 121.223 -0.105 0.000 2.421 470 L HA 0.526 4.864 4.340 -0.003 0.000 0.263 470 L C -0.920 175.803 176.870 -0.244 0.000 1.122 470 L CA -0.829 53.886 54.840 -0.208 0.000 0.804 470 L CB 0.723 42.387 42.059 -0.659 0.000 1.150 470 L HN 0.618 nan 8.230 nan 0.000 0.457 471 Y N -0.063 120.211 120.300 -0.045 0.000 2.361 471 Y HA 0.213 4.762 4.550 -0.003 0.000 0.337 471 Y C -0.061 175.919 175.900 0.133 0.000 0.965 471 Y CA -1.300 56.830 58.100 0.051 0.000 1.091 471 Y CB 1.451 39.953 38.460 0.070 0.000 1.182 471 Y HN 0.600 nan 8.280 nan 0.000 0.450 472 D N -0.083 120.480 120.400 0.271 0.000 2.478 472 D HA 0.074 4.712 4.640 -0.003 0.000 0.269 472 D C 1.359 177.824 176.300 0.276 0.000 1.232 472 D CA -0.581 53.628 54.000 0.348 0.000 1.059 472 D CB 0.268 41.243 40.800 0.292 0.000 1.104 472 D HN 0.577 nan 8.370 nan 0.000 0.566 473 C N -1.397 118.025 119.300 0.203 0.000 2.422 473 C HA 0.055 4.513 4.460 -0.003 0.000 0.286 473 C C 1.975 177.031 174.990 0.111 0.000 1.412 473 C CA -0.130 58.967 59.018 0.131 0.000 1.786 473 C CB -1.632 26.152 27.740 0.073 0.000 1.835 473 C HN 0.535 nan 8.230 nan 0.000 0.533 474 L N 0.678 121.974 121.223 0.121 0.000 2.611 474 L HA 0.194 4.533 4.340 -0.003 0.000 0.229 474 L C 0.756 177.687 176.870 0.103 0.000 1.137 474 L CA 0.745 55.641 54.840 0.093 0.000 0.901 474 L CB -0.781 41.329 42.059 0.085 0.000 1.098 474 L HN 0.307 nan 8.230 nan 0.000 0.456 475 D N 1.098 121.590 120.400 0.153 0.000 2.835 475 D HA -0.176 4.462 4.640 -0.003 0.000 0.230 475 D C 0.251 176.685 176.300 0.222 0.000 1.130 475 D CA 0.584 54.712 54.000 0.214 0.000 0.738 475 D CB -0.219 40.662 40.800 0.135 0.000 1.090 475 D HN 0.306 nan 8.370 nan 0.000 0.433 476 R N -0.066 120.493 120.500 0.099 0.000 2.486 476 R HA 0.775 5.113 4.340 -0.003 0.000 0.286 476 R C 0.114 176.115 176.300 -0.499 0.000 0.999 476 R CA -0.271 55.725 56.100 -0.174 0.000 0.993 476 R CB 1.575 31.742 30.300 -0.222 0.000 1.084 476 R HN 0.140 nan 8.270 nan 0.000 0.487 477 A N 2.348 124.665 122.820 -0.838 0.000 2.306 477 A HA 0.526 4.844 4.320 -0.003 0.000 0.314 477 A C -1.420 175.590 177.584 -0.957 0.000 1.164 477 A CA -0.480 50.865 52.037 -1.152 0.000 0.822 477 A CB 0.331 18.680 19.000 -1.084 0.000 1.130 477 A HN 0.741 nan 8.150 nan 0.000 0.496 478 W N 1.407 122.407 121.300 -0.499 0.000 2.687 478 W HA 0.358 5.017 4.660 -0.002 0.000 0.328 478 W C 0.028 176.391 176.519 -0.260 0.000 1.012 478 W CA -0.378 56.763 57.345 -0.340 0.000 1.262 478 W CB 1.368 30.597 29.460 -0.385 0.000 1.331 478 W HN 0.674 nan 8.180 nan 0.000 0.433 479 Q N 2.579 122.393 119.800 0.024 0.000 2.293 479 Q HA 0.227 4.565 4.340 -0.003 0.000 0.263 479 Q C 0.033 176.091 176.000 0.097 0.000 1.002 479 Q CA 0.510 56.342 55.803 0.049 0.000 0.910 479 Q CB 1.292 30.045 28.738 0.026 0.000 1.185 479 Q HN 0.861 nan 8.270 nan 0.000 0.401 480 C N 2.265 121.646 119.300 0.134 0.000 2.854 480 C HA 0.371 4.830 4.460 -0.003 0.000 0.524 480 C C 0.968 176.065 174.990 0.178 0.000 1.332 480 C CA 0.196 59.302 59.018 0.146 0.000 2.553 480 C CB 0.133 27.953 27.740 0.133 0.000 3.360 480 C HN 0.850 nan 8.230 nan 0.000 0.541 481 G N 1.217 110.186 108.800 0.282 0.000 2.395 481 G HA2 0.534 4.492 3.960 -0.003 0.000 0.283 481 G HA3 0.534 4.492 3.960 -0.003 0.000 0.283 481 G C -0.830 174.241 174.900 0.285 0.000 1.178 481 G CA 0.470 45.693 45.100 0.206 0.000 0.837 481 G HN 0.286 nan 8.290 nan 0.000 0.518 482 T N 0.297 114.950 114.554 0.165 0.000 2.952 482 T HA 0.447 4.795 4.350 -0.003 0.000 0.305 482 T C -0.839 173.933 174.700 0.121 0.000 1.064 482 T CA -0.337 61.863 62.100 0.167 0.000 1.008 482 T CB 2.044 70.974 68.868 0.103 0.000 1.078 482 T HN 0.366 nan 8.240 nan 0.000 0.459 483 V N 3.380 123.383 119.914 0.149 0.000 2.385 483 V HA 0.431 4.549 4.120 -0.003 0.000 0.277 483 V C -0.538 175.594 176.094 0.062 0.000 1.012 483 V CA -0.693 61.666 62.300 0.099 0.000 0.832 483 V CB 1.295 33.205 31.823 0.145 0.000 1.028 483 V HN 0.804 nan 8.190 nan 0.000 0.436 484 Q N 4.337 124.171 119.800 0.058 0.000 2.314 484 Q HA 0.627 4.966 4.340 -0.003 0.000 0.259 484 Q C -1.107 174.915 176.000 0.036 0.000 0.951 484 Q CA -0.188 55.633 55.803 0.029 0.000 0.909 484 Q CB 1.562 30.297 28.738 -0.005 0.000 1.236 484 Q HN 0.706 nan 8.270 nan 0.000 0.444 485 L N 3.019 124.214 121.223 -0.047 0.000 2.350 485 L HA 0.467 4.805 4.340 -0.003 0.000 0.275 485 L C -0.174 176.585 176.870 -0.184 0.000 1.099 485 L CA -0.341 54.387 54.840 -0.186 0.000 0.808 485 L CB 1.056 42.984 42.059 -0.218 0.000 1.149 485 L HN 0.669 nan 8.230 nan 0.000 0.442 486 D N 1.940 122.122 120.400 -0.362 0.000 2.620 486 D HA 0.236 4.875 4.640 -0.003 0.000 0.252 486 D C -0.490 175.524 176.300 -0.477 0.000 1.207 486 D CA -0.354 53.534 54.000 -0.186 0.000 0.884 486 D CB 1.365 42.186 40.800 0.034 0.000 1.262 486 D HN 0.237 nan 8.370 nan 0.000 0.552 487 F N 1.656 121.607 119.950 0.002 0.000 2.639 487 F HA 0.120 4.646 4.527 -0.003 0.000 0.302 487 F C 1.955 177.781 175.800 0.044 0.000 1.097 487 F CA -0.144 57.850 58.000 -0.011 0.000 1.294 487 F CB 0.676 39.634 39.000 -0.070 0.000 1.027 487 F HN 0.314 nan 8.300 nan 0.000 0.550 488 S N -1.091 114.697 115.700 0.148 0.000 2.653 488 S HA 0.069 4.537 4.470 -0.003 0.000 0.259 488 S C 1.522 176.172 174.600 0.084 0.000 1.076 488 S CA -0.005 58.293 58.200 0.163 0.000 1.051 488 S CB -0.269 63.096 63.200 0.276 0.000 0.994 488 S HN 0.154 nan 8.310 nan 0.000 0.552 489 L N 2.886 124.093 121.223 -0.026 0.000 2.044 489 L HA 0.372 4.711 4.340 -0.003 0.000 0.205 489 L C -1.331 175.527 176.870 -0.020 0.000 1.075 489 L CA 1.728 56.541 54.840 -0.045 0.000 0.747 489 L CB -1.304 40.676 42.059 -0.131 0.000 0.903 489 L HN 0.160 nan 8.230 nan 0.000 0.435 490 P HA -0.158 nan 4.420 nan 0.000 0.216 490 P C 2.008 179.338 177.300 0.050 0.000 1.150 490 P CA 1.682 64.786 63.100 0.007 0.000 0.837 490 P CB -0.001 31.697 31.700 -0.004 0.000 0.786 491 S N -0.789 114.950 115.700 0.066 0.000 2.355 491 S HA -0.127 4.341 4.470 -0.003 0.000 0.222 491 S C 1.947 176.592 174.600 0.075 0.000 1.031 491 S CA 1.037 59.288 58.200 0.084 0.000 0.993 491 S CB -0.503 62.761 63.200 0.105 0.000 0.859 491 S HN -0.011 nan 8.310 nan 0.000 0.453 492 R N 0.149 120.695 120.500 0.077 0.000 2.152 492 R HA 0.090 4.429 4.340 -0.003 0.000 0.232 492 R C 1.259 177.584 176.300 0.042 0.000 1.117 492 R CA 0.998 57.141 56.100 0.072 0.000 0.981 492 R CB -0.217 30.140 30.300 0.094 0.000 0.870 492 R HN 0.399 nan 8.270 nan 0.000 0.451 493 L N 0.429 121.669 121.223 0.027 0.000 2.872 493 L HA 0.182 4.521 4.340 -0.003 0.000 0.245 493 L C -0.146 176.742 176.870 0.029 0.000 1.211 493 L CA -0.244 54.600 54.840 0.007 0.000 1.013 493 L CB 0.505 42.549 42.059 -0.026 0.000 1.326 493 L HN 0.045 nan 8.230 nan 0.000 0.525 494 S N 0.669 116.397 115.700 0.046 0.000 3.631 494 S HA -0.200 4.268 4.470 -0.003 0.000 0.366 494 S C 0.552 175.204 174.600 0.088 0.000 0.993 494 S CA 0.516 58.751 58.200 0.058 0.000 1.167 494 S CB -1.215 62.008 63.200 0.039 0.000 0.909 494 S HN 0.542 nan 8.310 nan 0.000 0.478 495 A N 1.142 124.032 122.820 0.116 0.000 2.310 495 A HA 0.849 5.168 4.320 -0.003 0.000 0.299 495 A C 0.545 178.274 177.584 0.242 0.000 1.147 495 A CA 0.326 52.486 52.037 0.205 0.000 0.818 495 A CB 1.011 20.103 19.000 0.153 0.000 1.096 495 A HN 1.527 nan 8.150 nan 0.000 0.495 496 S N 0.072 115.982 115.700 0.350 0.000 2.636 496 S HA 0.755 5.224 4.470 -0.003 0.000 0.266 496 S C -1.070 173.780 174.600 0.418 0.000 1.147 496 S CA -0.367 58.037 58.200 0.341 0.000 0.815 496 S CB 0.809 64.101 63.200 0.153 0.000 1.119 496 S HN 2.035 nan 8.310 nan 0.000 0.470 497 Y N -1.666 118.714 120.300 0.134 0.000 2.624 497 Y HA 0.764 5.312 4.550 -0.003 0.000 0.334 497 Y C -1.645 174.307 175.900 0.085 0.000 1.155 497 Y CA -1.573 56.581 58.100 0.089 0.000 1.046 497 Y CB 0.587 39.129 38.460 0.137 0.000 1.316 497 Y HN 0.570 nan 8.280 nan 0.000 0.457 498 V N 3.502 123.407 119.914 -0.015 0.000 2.389 498 V HA 0.554 4.673 4.120 -0.003 0.000 0.264 498 V C 0.980 177.084 176.094 0.016 0.000 1.049 498 V CA 0.164 62.423 62.300 -0.069 0.000 0.932 498 V CB 0.230 32.070 31.823 0.029 0.000 1.011 498 V HN 1.091 nan 8.190 nan 0.000 0.475 499 G N 3.659 112.343 108.800 -0.193 0.000 2.684 499 G HA2 0.176 4.134 3.960 -0.003 0.000 0.255 499 G HA3 0.176 4.134 3.960 -0.003 0.000 0.255 499 G C 0.839 175.726 174.900 -0.021 0.000 1.219 499 G CA 0.022 45.114 45.100 -0.013 0.000 0.901 499 G HN 0.876 nan 8.290 nan 0.000 0.548 500 E N -0.698 119.228 120.200 -0.457 0.000 2.265 500 E HA -0.111 4.237 4.350 -0.003 0.000 0.196 500 E C 0.069 176.493 176.600 -0.294 0.000 0.996 500 E CA 0.963 56.866 56.400 -0.829 0.000 0.832 500 E CB 0.065 29.061 29.700 -1.174 0.000 0.756 500 E HN 0.269 nan 8.360 nan 0.000 0.491 501 D N 1.111 121.399 120.400 -0.187 0.000 2.881 501 D HA 0.080 4.718 4.640 -0.003 0.000 0.240 501 D C -0.425 175.832 176.300 -0.072 0.000 1.249 501 D CA -0.132 53.803 54.000 -0.108 0.000 0.839 501 D CB -0.476 40.271 40.800 -0.088 0.000 1.042 501 D HN 0.052 nan 8.370 nan 0.000 0.475 502 N N 0.457 119.126 118.700 -0.052 0.000 2.577 502 N HA -0.259 4.479 4.740 -0.003 0.000 0.244 502 N C 0.094 175.582 175.510 -0.037 0.000 1.205 502 N CA 1.024 54.062 53.050 -0.021 0.000 0.740 502 N CB -0.335 38.145 38.487 -0.011 0.000 1.123 502 N HN 0.527 nan 8.380 nan 0.000 0.562 503 E N -0.215 119.946 120.200 -0.066 0.000 2.267 503 E HA 0.313 4.661 4.350 -0.003 0.000 0.258 503 E C 0.148 176.672 176.600 -0.127 0.000 1.074 503 E CA -0.839 55.513 56.400 -0.078 0.000 0.915 503 E CB 1.187 30.841 29.700 -0.075 0.000 1.186 503 E HN 0.098 nan 8.360 nan 0.000 0.439 504 R N 1.705 122.135 120.500 -0.117 0.000 2.265 504 R HA 0.266 4.604 4.340 -0.003 0.000 0.328 504 R C -0.782 175.418 176.300 -0.168 0.000 0.969 504 R CA -0.227 55.783 56.100 -0.149 0.000 0.832 504 R CB 0.540 30.799 30.300 -0.070 0.000 1.139 504 R HN 0.339 nan 8.270 nan 0.000 0.457 505 K N 2.241 122.448 120.400 -0.322 0.000 2.352 505 K HA 0.436 4.755 4.320 -0.003 0.000 0.240 505 K C -1.038 175.570 176.600 0.013 0.000 1.017 505 K CA -1.017 55.155 56.287 -0.192 0.000 0.851 505 K CB 2.486 34.831 32.500 -0.258 0.000 1.261 505 K HN 0.219 nan 8.250 nan 0.000 0.451 506 V N 3.775 123.784 119.914 0.159 0.000 2.370 506 V HA 0.239 4.357 4.120 -0.003 0.000 0.279 506 V C -1.913 174.370 176.094 0.315 0.000 1.029 506 V CA -1.712 60.728 62.300 0.234 0.000 0.870 506 V CB 0.950 32.865 31.823 0.154 0.000 0.984 506 V HN 0.722 nan 8.190 nan 0.000 0.451 507 P HA 0.185 nan 4.420 nan 0.000 0.272 507 P C -0.448 176.875 177.300 0.038 0.000 1.230 507 P CA -0.046 63.147 63.100 0.155 0.000 0.788 507 P CB 1.169 32.849 31.700 -0.034 0.000 0.949 508 V N 3.014 122.913 119.914 -0.026 0.000 2.686 508 V HA 0.283 4.401 4.120 -0.003 0.000 0.295 508 V C 0.704 176.634 176.094 -0.273 0.000 1.057 508 V CA -0.298 61.911 62.300 -0.152 0.000 1.012 508 V CB 0.938 32.677 31.823 -0.140 0.000 1.006 508 V HN 0.610 nan 8.190 nan 0.000 0.477 509 M N 5.676 125.046 119.600 -0.383 0.000 2.181 509 M HA 0.582 5.060 4.480 -0.003 0.000 0.323 509 M C -1.457 174.612 176.300 -0.386 0.000 1.004 509 M CA -0.339 54.659 55.300 -0.503 0.000 0.941 509 M CB 1.102 33.368 32.600 -0.556 0.000 1.579 509 M HN 0.509 nan 8.290 nan 0.000 0.427 510 I N 4.883 125.230 120.570 -0.371 0.000 2.354 510 I HA 0.345 4.514 4.170 -0.003 0.000 0.292 510 I C -0.406 175.601 176.117 -0.183 0.000 0.989 510 I CA -0.722 60.471 61.300 -0.178 0.000 1.188 510 I CB 1.232 39.142 38.000 -0.151 0.000 1.342 510 I HN 0.655 nan 8.210 nan 0.000 0.457 511 H N 6.987 125.981 119.070 -0.128 0.000 2.476 511 H HA 0.495 5.050 4.556 -0.002 0.000 0.328 511 H C -0.547 174.699 175.328 -0.138 0.000 1.073 511 H CA -0.829 55.133 56.048 -0.143 0.000 1.229 511 H CB 1.723 31.470 29.762 -0.025 0.000 1.432 511 H HN 0.468 nan 8.280 nan 0.000 0.477 512 R N 2.256 122.693 120.500 -0.104 0.000 2.651 512 R HA 0.727 5.065 4.340 -0.003 0.000 0.278 512 R C -2.163 174.053 176.300 -0.140 0.000 1.010 512 R CA -0.832 55.218 56.100 -0.083 0.000 0.896 512 R CB 2.065 32.319 30.300 -0.077 0.000 1.211 512 R HN 0.650 nan 8.270 nan 0.000 0.456 513 A N 4.619 127.373 122.820 -0.110 0.000 2.488 513 A HA 0.531 4.849 4.320 -0.003 0.000 0.298 513 A C 0.024 177.524 177.584 -0.139 0.000 1.044 513 A CA -0.772 51.189 52.037 -0.126 0.000 0.693 513 A CB 1.181 20.152 19.000 -0.048 0.000 1.272 513 A HN 0.585 nan 8.150 nan 0.000 0.402 514 I N 1.201 121.653 120.570 -0.197 0.000 2.681 514 I HA 0.027 4.196 4.170 -0.003 0.000 0.247 514 I C 2.004 178.082 176.117 -0.064 0.000 1.091 514 I CA 1.151 62.318 61.300 -0.221 0.000 1.442 514 I CB -1.113 36.692 38.000 -0.325 0.000 1.219 514 I HN 0.724 nan 8.210 nan 0.000 0.451 515 L N 0.236 121.347 121.223 -0.186 0.000 2.179 515 L HA 0.224 4.562 4.340 -0.003 0.000 0.208 515 L C 1.508 178.320 176.870 -0.095 0.000 1.096 515 L CA 0.779 55.401 54.840 -0.362 0.000 0.779 515 L CB -0.799 40.801 42.059 -0.763 0.000 0.922 515 L HN 0.496 nan 8.230 nan 0.000 0.443 516 G N 0.122 108.897 108.800 -0.041 0.000 2.488 516 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.237 516 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.237 516 G C -0.040 174.902 174.900 0.071 0.000 1.209 516 G CA -0.084 45.038 45.100 0.036 0.000 0.929 516 G HN 0.270 nan 8.290 nan 0.000 0.578 517 S N 0.331 116.093 115.700 0.104 0.000 2.515 517 S HA 0.324 4.792 4.470 -0.003 0.000 0.285 517 S C 1.934 176.623 174.600 0.149 0.000 1.265 517 S CA 0.833 59.139 58.200 0.176 0.000 1.079 517 S CB 0.130 63.406 63.200 0.126 0.000 0.877 517 S HN 0.529 nan 8.310 nan 0.000 0.493 518 M N 3.586 123.273 119.600 0.146 0.000 2.254 518 M HA -0.067 4.412 4.480 -0.003 0.000 0.265 518 M C 1.812 178.172 176.300 0.101 0.000 1.066 518 M CA 1.285 56.585 55.300 0.001 0.000 1.123 518 M CB -0.353 32.058 32.600 -0.315 0.000 1.388 518 M HN 0.623 nan 8.290 nan 0.000 0.425 519 E N 0.371 120.760 120.200 0.315 0.000 2.051 519 E HA -0.187 4.162 4.350 -0.003 0.000 0.192 519 E C 1.954 178.647 176.600 0.156 0.000 0.991 519 E CA 1.234 57.886 56.400 0.420 0.000 0.799 519 E CB -0.316 29.636 29.700 0.420 0.000 0.748 519 E HN 0.363 nan 8.360 nan 0.000 0.449 520 R N -0.443 120.105 120.500 0.079 0.000 2.081 520 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 520 R C 2.142 178.340 176.300 -0.171 0.000 1.131 520 R CA 1.201 57.261 56.100 -0.067 0.000 0.960 520 R CB -0.432 29.854 30.300 -0.024 0.000 0.856 520 R HN 0.209 nan 8.270 nan 0.000 0.436 521 F N 1.285 121.107 119.950 -0.213 0.000 2.161 521 F HA -0.136 4.389 4.527 -0.002 0.000 0.300 521 F C 1.962 177.592 175.800 -0.284 0.000 1.089 521 F CA 1.450 59.267 58.000 -0.304 0.000 1.282 521 F CB -0.092 38.746 39.000 -0.269 0.000 1.010 521 F HN -0.002 nan 8.300 nan 0.000 0.485 522 I N -0.558 119.964 120.570 -0.079 0.000 2.286 522 I HA -0.235 3.933 4.170 -0.003 0.000 0.248 522 I C 2.669 178.722 176.117 -0.107 0.000 1.115 522 I CA 1.303 62.580 61.300 -0.038 0.000 1.392 522 I CB -1.148 36.930 38.000 0.131 0.000 1.065 522 I HN 0.245 nan 8.210 nan 0.000 0.418 523 G N 1.095 109.746 108.800 -0.249 0.000 2.402 523 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.216 523 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.216 523 G C 1.680 176.258 174.900 -0.537 0.000 1.162 523 G CA 0.513 45.331 45.100 -0.469 0.000 0.777 523 G HN 0.306 nan 8.290 nan 0.000 0.539 524 I N 0.343 120.459 120.570 -0.756 0.000 2.226 524 I HA -0.112 4.057 4.170 -0.003 0.000 0.245 524 I C 2.657 178.344 176.117 -0.717 0.000 1.100 524 I CA 0.664 61.359 61.300 -1.008 0.000 1.374 524 I CB -0.150 36.965 38.000 -1.476 0.000 1.057 524 I HN 0.121 nan 8.210 nan 0.000 0.413 525 L N -0.177 120.655 121.223 -0.652 0.000 2.093 525 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 525 L C 2.603 179.275 176.870 -0.331 0.000 1.085 525 L CA 1.338 55.848 54.840 -0.550 0.000 0.755 525 L CB -0.901 41.045 42.059 -0.188 0.000 0.904 525 L HN 0.242 nan 8.230 nan 0.000 0.435 526 T N -0.500 114.011 114.554 -0.073 0.000 2.720 526 T HA -0.188 4.160 4.350 -0.003 0.000 0.268 526 T C 1.705 176.337 174.700 -0.114 0.000 1.037 526 T CA 1.457 63.546 62.100 -0.018 0.000 1.144 526 T CB -0.128 68.876 68.868 0.226 0.000 0.864 526 T HN 0.442 nan 8.240 nan 0.000 0.444 527 E N 0.527 120.654 120.200 -0.121 0.000 2.112 527 E HA -0.095 4.253 4.350 -0.003 0.000 0.190 527 E C 2.307 178.831 176.600 -0.128 0.000 0.979 527 E CA 0.806 57.168 56.400 -0.064 0.000 0.814 527 E CB -0.087 29.614 29.700 0.003 0.000 0.762 527 E HN 0.439 nan 8.360 nan 0.000 0.460 528 E N 0.809 120.835 120.200 -0.291 0.000 2.085 528 E HA -0.181 4.168 4.350 -0.003 0.000 0.194 528 E C 1.269 177.667 176.600 -0.337 0.000 0.994 528 E CA 1.295 57.480 56.400 -0.358 0.000 0.801 528 E CB -0.152 29.196 29.700 -0.587 0.000 0.743 528 E HN 0.164 nan 8.360 nan 0.000 0.453 529 F N -0.160 119.713 119.950 -0.128 0.000 2.776 529 F HA 0.467 4.993 4.527 -0.003 0.000 0.300 529 F C 1.365 177.116 175.800 -0.081 0.000 1.116 529 F CA 0.197 58.111 58.000 -0.144 0.000 1.375 529 F CB -0.316 38.529 39.000 -0.259 0.000 1.109 529 F HN 0.119 nan 8.300 nan 0.000 0.585 530 A N 0.188 123.034 122.820 0.042 0.000 2.822 530 A HA 0.044 4.363 4.320 -0.003 0.000 0.287 530 A C 1.828 179.472 177.584 0.100 0.000 1.479 530 A CA 1.145 53.236 52.037 0.089 0.000 0.779 530 A CB -1.949 17.135 19.000 0.140 0.000 1.022 530 A HN 1.483 nan 8.150 nan 0.000 0.532 531 G N -3.277 105.424 108.800 -0.166 0.000 2.225 531 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.254 531 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.254 531 G C 0.101 174.719 174.900 -0.470 0.000 0.988 531 G CA 0.493 45.361 45.100 -0.386 0.000 0.625 531 G HN 1.356 nan 8.290 nan 0.000 0.527 532 F N 1.973 121.734 119.950 -0.315 0.000 2.626 532 F HA 0.571 5.097 4.527 -0.003 0.000 0.353 532 F C 0.706 176.313 175.800 -0.321 0.000 1.230 532 F CA -1.234 56.638 58.000 -0.213 0.000 1.298 532 F CB -0.484 38.443 39.000 -0.123 0.000 1.670 532 F HN 0.005 nan 8.300 nan 0.000 0.633 533 F N 2.308 122.220 119.950 -0.064 0.000 2.572 533 F HA 0.192 4.718 4.527 -0.002 0.000 0.370 533 F C -1.569 173.986 175.800 -0.408 0.000 1.103 533 F CA -2.267 55.547 58.000 -0.310 0.000 1.286 533 F CB -0.345 38.533 39.000 -0.204 0.000 1.105 533 F HN 0.175 nan 8.300 nan 0.000 0.583 534 P HA -0.004 nan 4.420 nan 0.000 0.268 534 P C 0.800 178.013 177.300 -0.145 0.000 1.208 534 P CA 0.310 63.243 63.100 -0.279 0.000 0.777 534 P CB 0.456 31.992 31.700 -0.273 0.000 0.875 535 T N 0.984 115.546 114.554 0.013 0.000 2.721 535 T HA -0.185 4.164 4.350 -0.003 0.000 0.268 535 T C 1.374 176.129 174.700 0.093 0.000 1.038 535 T CA 1.488 63.635 62.100 0.077 0.000 1.145 535 T CB -0.632 68.348 68.868 0.187 0.000 0.858 535 T HN 0.645 nan 8.240 nan 0.000 0.459 536 W N 1.220 122.496 121.300 -0.039 0.000 2.421 536 W HA 0.085 4.743 4.660 -0.003 0.000 0.270 536 W C 1.129 177.614 176.519 -0.057 0.000 1.233 536 W CA 0.394 57.707 57.345 -0.052 0.000 1.226 536 W CB -0.972 28.436 29.460 -0.086 0.000 1.121 536 W HN 0.283 nan 8.180 nan 0.000 0.579 537 L N 1.062 121.920 121.223 -0.608 0.000 2.515 537 L HA 0.325 4.664 4.340 -0.003 0.000 0.223 537 L C 1.656 178.289 176.870 -0.395 0.000 1.079 537 L CA 0.079 54.521 54.840 -0.663 0.000 0.857 537 L CB -0.740 40.784 42.059 -0.892 0.000 1.050 537 L HN -0.179 nan 8.230 nan 0.000 0.476 538 A N 1.095 123.786 122.820 -0.215 0.000 2.548 538 A HA 0.103 4.422 4.320 -0.003 0.000 0.247 538 A C -1.528 175.988 177.584 -0.114 0.000 1.067 538 A CA -0.812 51.158 52.037 -0.111 0.000 0.757 538 A CB -0.111 18.883 19.000 -0.011 0.000 0.996 538 A HN 0.016 nan 8.150 nan 0.000 0.504 539 P HA -0.109 nan 4.420 nan 0.000 0.216 539 P C 0.039 177.327 177.300 -0.020 0.000 1.157 539 P CA 1.194 64.253 63.100 -0.068 0.000 0.880 539 P CB 0.116 31.799 31.700 -0.028 0.000 0.791 540 V N -0.130 119.782 119.914 -0.003 0.000 2.443 540 V HA 0.148 4.267 4.120 -0.003 0.000 0.293 540 V C 0.856 176.958 176.094 0.013 0.000 1.021 540 V CA -0.215 62.089 62.300 0.006 0.000 0.848 540 V CB 1.422 33.251 31.823 0.010 0.000 0.998 540 V HN -0.038 nan 8.190 nan 0.000 0.424 541 Q N 2.999 122.816 119.800 0.028 0.000 2.212 541 Q HA 0.186 4.525 4.340 -0.003 0.000 0.199 541 Q C -0.083 175.981 176.000 0.107 0.000 0.950 541 Q CA 0.855 56.701 55.803 0.072 0.000 0.863 541 Q CB 0.788 29.576 28.738 0.085 0.000 0.944 541 Q HN 0.580 nan 8.270 nan 0.000 0.465 542 V N 0.578 120.525 119.914 0.055 0.000 2.733 542 V HA 0.331 4.450 4.120 -0.003 0.000 0.306 542 V C -0.999 175.076 176.094 -0.032 0.000 1.084 542 V CA -0.833 61.498 62.300 0.050 0.000 0.905 542 V CB 2.384 34.234 31.823 0.045 0.000 1.010 542 V HN -0.197 nan 8.190 nan 0.000 0.424 543 V N 5.638 125.508 119.914 -0.073 0.000 2.487 543 V HA 0.567 4.685 4.120 -0.003 0.000 0.298 543 V C -0.360 175.675 176.094 -0.099 0.000 1.028 543 V CA -0.420 61.771 62.300 -0.182 0.000 0.860 543 V CB 1.914 33.433 31.823 -0.506 0.000 0.991 543 V HN 0.692 nan 8.190 nan 0.000 0.427 544 I N 6.293 126.817 120.570 -0.076 0.000 2.412 544 I HA 0.618 4.787 4.170 -0.003 0.000 0.296 544 I C -0.110 176.002 176.117 -0.009 0.000 0.987 544 I CA -0.427 60.854 61.300 -0.032 0.000 1.180 544 I CB 1.608 39.580 38.000 -0.046 0.000 1.340 544 I HN 0.596 nan 8.210 nan 0.000 0.455 545 M N 4.236 123.855 119.600 0.031 0.000 2.501 545 M HA 0.561 5.040 4.480 -0.003 0.000 0.293 545 M C -1.537 174.808 176.300 0.075 0.000 1.192 545 M CA -0.873 54.465 55.300 0.063 0.000 0.886 545 M CB 2.289 34.950 32.600 0.101 0.000 1.710 545 M HN 0.465 nan 8.290 nan 0.000 0.457 546 N N 1.780 120.526 118.700 0.076 0.000 2.477 546 N HA 0.446 5.184 4.740 -0.003 0.000 0.284 546 N C 0.068 175.620 175.510 0.070 0.000 1.182 546 N CA -0.784 52.313 53.050 0.079 0.000 0.949 546 N CB 1.461 39.991 38.487 0.073 0.000 1.204 546 N HN 0.783 nan 8.380 nan 0.000 0.526 547 I N -0.542 120.065 120.570 0.062 0.000 2.429 547 I HA -0.024 4.144 4.170 -0.003 0.000 0.247 547 I C 1.055 177.195 176.117 0.038 0.000 1.099 547 I CA 1.231 62.561 61.300 0.050 0.000 1.422 547 I CB -1.076 36.949 38.000 0.042 0.000 1.112 547 I HN 0.786 nan 8.210 nan 0.000 0.430 548 T N -2.990 111.584 114.554 0.035 0.000 2.901 548 T HA 0.322 4.670 4.350 -0.003 0.000 0.293 548 T C 0.103 174.821 174.700 0.029 0.000 1.084 548 T CA -0.610 61.505 62.100 0.025 0.000 1.008 548 T CB 2.256 71.134 68.868 0.017 0.000 1.170 548 T HN -0.141 nan 8.240 nan 0.000 0.509 549 D N 0.678 121.091 120.400 0.022 0.000 2.400 549 D HA 0.067 4.706 4.640 -0.003 0.000 0.242 549 D C 1.500 177.816 176.300 0.027 0.000 1.077 549 D CA 0.492 54.507 54.000 0.024 0.000 0.943 549 D CB -0.102 40.708 40.800 0.016 0.000 0.882 549 D HN 0.516 nan 8.370 nan 0.000 0.529 550 S N -0.482 115.234 115.700 0.027 0.000 2.503 550 S HA -0.028 4.440 4.470 -0.003 0.000 0.217 550 S C 1.388 176.010 174.600 0.037 0.000 0.999 550 S CA 0.357 58.571 58.200 0.024 0.000 0.914 550 S CB 0.279 63.487 63.200 0.013 0.000 0.782 550 S HN 0.075 nan 8.310 nan 0.000 0.520 551 Q N 0.236 120.070 119.800 0.057 0.000 2.282 551 Q HA 0.383 4.721 4.340 -0.003 0.000 0.206 551 Q C 1.787 177.863 176.000 0.127 0.000 0.878 551 Q CA -0.001 55.863 55.803 0.102 0.000 0.944 551 Q CB 0.300 29.109 28.738 0.118 0.000 1.100 551 Q HN 0.282 nan 8.270 nan 0.000 0.509 552 S N 1.164 116.913 115.700 0.081 0.000 2.368 552 S HA -0.306 4.162 4.470 -0.003 0.000 0.226 552 S C 1.755 176.397 174.600 0.069 0.000 1.044 552 S CA 1.776 60.015 58.200 0.064 0.000 1.062 552 S CB -0.191 63.035 63.200 0.044 0.000 0.931 552 S HN 0.515 nan 8.310 nan 0.000 0.440 553 E N -0.420 119.826 120.200 0.077 0.000 2.070 553 E HA -0.235 4.113 4.350 -0.003 0.000 0.197 553 E C 1.961 178.626 176.600 0.109 0.000 1.004 553 E CA 1.369 57.815 56.400 0.077 0.000 0.805 553 E CB -0.230 29.515 29.700 0.074 0.000 0.744 553 E HN 0.619 nan 8.360 nan 0.000 0.451 554 Y N 0.426 120.730 120.300 0.007 0.000 2.224 554 Y HA -0.202 4.346 4.550 -0.002 0.000 0.289 554 Y C 2.009 177.912 175.900 0.006 0.000 1.146 554 Y CA 1.204 59.307 58.100 0.006 0.000 1.182 554 Y CB -0.323 38.141 38.460 0.007 0.000 0.983 554 Y HN -0.091 nan 8.280 nan 0.000 0.524 555 V N 0.764 120.680 119.914 0.004 0.000 2.295 555 V HA -0.360 3.758 4.120 -0.003 0.000 0.246 555 V C 1.932 177.967 176.094 -0.098 0.000 1.049 555 V CA 2.397 64.649 62.300 -0.080 0.000 1.024 555 V CB -0.804 31.024 31.823 0.009 0.000 0.648 555 V HN 0.481 nan 8.190 nan 0.000 0.447 556 N N -0.380 118.294 118.700 -0.044 0.000 2.104 556 N HA -0.242 4.496 4.740 -0.003 0.000 0.190 556 N C 1.963 177.435 175.510 -0.064 0.000 1.024 556 N CA 1.395 54.422 53.050 -0.039 0.000 0.853 556 N CB -0.141 38.340 38.487 -0.010 0.000 1.008 556 N HN 0.588 nan 8.380 nan 0.000 0.424 557 E N 0.748 120.900 120.200 -0.080 0.000 2.038 557 E HA -0.202 4.147 4.350 -0.003 0.000 0.195 557 E C 1.642 178.157 176.600 -0.143 0.000 1.000 557 E CA 1.062 57.408 56.400 -0.091 0.000 0.803 557 E CB 0.091 29.747 29.700 -0.073 0.000 0.750 557 E HN 0.178 nan 8.360 nan 0.000 0.448 558 L N 0.542 121.614 121.223 -0.252 0.000 2.141 558 L HA -0.122 4.217 4.340 -0.003 0.000 0.209 558 L C 2.489 179.274 176.870 -0.141 0.000 1.094 558 L CA 1.575 56.270 54.840 -0.242 0.000 0.763 558 L CB -0.805 41.034 42.059 -0.367 0.000 0.908 558 L HN 0.139 nan 8.230 nan 0.000 0.437 559 T N -1.494 112.991 114.554 -0.115 0.000 2.746 559 T HA -0.182 4.167 4.350 -0.003 0.000 0.267 559 T C 1.910 176.577 174.700 -0.055 0.000 1.039 559 T CA 0.983 63.039 62.100 -0.072 0.000 1.142 559 T CB -0.077 68.758 68.868 -0.054 0.000 0.866 559 T HN 0.251 nan 8.240 nan 0.000 0.444 560 Q N 0.966 120.735 119.800 -0.053 0.000 2.119 560 Q HA 0.000 4.339 4.340 -0.003 0.000 0.201 560 Q C 2.303 178.280 176.000 -0.038 0.000 0.972 560 Q CA 1.353 57.134 55.803 -0.037 0.000 0.847 560 Q CB -0.191 28.529 28.738 -0.030 0.000 0.903 560 Q HN 0.491 nan 8.270 nan 0.000 0.433 561 K N -0.064 120.305 120.400 -0.051 0.000 2.002 561 K HA -0.135 4.184 4.320 -0.003 0.000 0.209 561 K C 2.144 178.718 176.600 -0.042 0.000 1.048 561 K CA 0.928 57.188 56.287 -0.046 0.000 0.930 561 K CB -0.123 32.341 32.500 -0.059 0.000 0.714 561 K HN 0.010 nan 8.250 nan 0.000 0.438 562 L N 0.648 121.841 121.223 -0.050 0.000 2.046 562 L HA -0.165 4.174 4.340 -0.003 0.000 0.208 562 L C 2.451 179.303 176.870 -0.029 0.000 1.077 562 L CA 1.505 56.320 54.840 -0.042 0.000 0.747 562 L CB -0.819 41.212 42.059 -0.047 0.000 0.896 562 L HN 0.137 nan 8.230 nan 0.000 0.432 563 S N -0.352 115.332 115.700 -0.027 0.000 2.359 563 S HA -0.196 4.272 4.470 -0.003 0.000 0.224 563 S C 1.889 176.481 174.600 -0.013 0.000 1.035 563 S CA 1.587 59.777 58.200 -0.017 0.000 1.018 563 S CB -0.270 62.920 63.200 -0.015 0.000 0.876 563 S HN 0.511 nan 8.310 nan 0.000 0.448 564 N N 1.704 120.394 118.700 -0.016 0.000 2.364 564 N HA 0.032 4.770 4.740 -0.003 0.000 0.183 564 N C 1.444 176.947 175.510 -0.012 0.000 1.022 564 N CA 1.051 54.094 53.050 -0.012 0.000 0.883 564 N CB -0.612 37.867 38.487 -0.013 0.000 0.965 564 N HN 0.509 nan 8.380 nan 0.000 0.438 565 A N -0.025 122.785 122.820 -0.016 0.000 2.235 565 A HA 0.379 4.697 4.320 -0.003 0.000 0.208 565 A C 1.495 179.072 177.584 -0.011 0.000 1.172 565 A CA 0.749 52.776 52.037 -0.016 0.000 0.786 565 A CB -0.440 18.546 19.000 -0.024 0.000 0.804 565 A HN 0.306 nan 8.150 nan 0.000 0.479 566 G N -1.089 107.707 108.800 -0.007 0.000 2.136 566 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.242 566 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.242 566 G C 0.018 174.920 174.900 0.003 0.000 0.989 566 G CA 0.308 45.408 45.100 -0.001 0.000 0.682 566 G HN 0.466 nan 8.290 nan 0.000 0.522 567 I N 0.258 120.826 120.570 -0.002 0.000 2.392 567 I HA 0.384 4.553 4.170 -0.003 0.000 0.295 567 I C 0.999 177.118 176.117 0.003 0.000 0.985 567 I CA -0.937 60.364 61.300 0.003 0.000 1.221 567 I CB 1.255 39.250 38.000 -0.008 0.000 1.366 567 I HN -0.029 nan 8.210 nan 0.000 0.467 568 R N 4.815 125.321 120.500 0.011 0.000 2.309 568 R HA 0.361 4.700 4.340 -0.003 0.000 0.331 568 R C -0.745 175.557 176.300 0.003 0.000 1.116 568 R CA -0.061 56.043 56.100 0.007 0.000 0.970 568 R CB 0.711 31.016 30.300 0.008 0.000 1.024 568 R HN 0.406 nan 8.270 nan 0.000 0.472 569 V N 3.033 122.943 119.914 -0.006 0.000 2.914 569 V HA 0.566 4.685 4.120 -0.003 0.000 0.314 569 V C -1.232 174.847 176.094 -0.024 0.000 1.084 569 V CA -0.799 61.490 62.300 -0.018 0.000 0.963 569 V CB 2.275 34.083 31.823 -0.025 0.000 1.025 569 V HN 0.539 nan 8.190 nan 0.000 0.432 570 K N 3.458 123.832 120.400 -0.044 0.000 2.469 570 K HA 0.776 5.094 4.320 -0.003 0.000 0.254 570 K C -0.849 175.716 176.600 -0.057 0.000 0.939 570 K CA -0.345 55.917 56.287 -0.042 0.000 0.812 570 K CB 2.131 34.605 32.500 -0.043 0.000 1.301 570 K HN 0.922 nan 8.250 nan 0.000 0.433 571 A N 1.540 124.342 122.820 -0.030 0.000 2.292 571 A HA 0.317 4.635 4.320 -0.003 0.000 0.319 571 A C -0.658 176.930 177.584 0.007 0.000 1.206 571 A CA -0.313 51.712 52.037 -0.020 0.000 0.835 571 A CB 0.394 19.388 19.000 -0.010 0.000 1.164 571 A HN 0.563 nan 8.150 nan 0.000 0.505 572 D N 3.178 123.593 120.400 0.025 0.000 2.477 572 D HA 0.361 4.999 4.640 -0.003 0.000 0.239 572 D C 0.004 176.355 176.300 0.084 0.000 1.102 572 D CA -0.134 53.923 54.000 0.094 0.000 0.901 572 D CB 0.501 41.422 40.800 0.203 0.000 1.026 572 D HN 0.437 nan 8.370 nan 0.000 0.515 573 L N 2.804 124.065 121.223 0.063 0.000 2.741 573 L HA 0.311 4.649 4.340 -0.003 0.000 0.237 573 L C 1.292 178.188 176.870 0.043 0.000 1.178 573 L CA -0.380 54.489 54.840 0.050 0.000 0.973 573 L CB 0.016 42.096 42.059 0.036 0.000 1.255 573 L HN 0.002 nan 8.230 nan 0.000 0.498 574 R N 0.687 121.219 120.500 0.054 0.000 2.861 574 R HA -0.058 4.281 4.340 -0.003 0.000 0.268 574 R C 0.484 176.784 176.300 -0.000 0.000 1.027 574 R CA -0.054 56.062 56.100 0.027 0.000 1.163 574 R CB 0.201 30.523 30.300 0.036 0.000 1.060 574 R HN -0.034 nan 8.270 nan 0.000 0.483 575 N N 1.606 120.286 118.700 -0.033 0.000 2.968 575 N HA 0.003 4.742 4.740 -0.003 0.000 0.271 575 N C -1.263 174.181 175.510 -0.109 0.000 1.174 575 N CA 0.179 53.198 53.050 -0.051 0.000 1.096 575 N CB 0.296 38.754 38.487 -0.049 0.000 1.403 575 N HN 0.326 nan 8.380 nan 0.000 0.522 576 E N 0.710 120.850 120.200 -0.101 0.000 2.393 576 E HA 0.272 4.620 4.350 -0.003 0.000 0.273 576 E C -0.561 176.007 176.600 -0.054 0.000 0.918 576 E CA -0.748 55.537 56.400 -0.192 0.000 0.773 576 E CB 1.492 31.018 29.700 -0.290 0.000 1.275 576 E HN 0.263 nan 8.360 nan 0.000 0.451 577 K N 0.809 121.190 120.400 -0.033 0.000 2.355 577 K HA 0.067 4.386 4.320 -0.003 0.000 0.270 577 K C 1.347 178.017 176.600 0.117 0.000 1.003 577 K CA -0.160 56.158 56.287 0.051 0.000 0.957 577 K CB 0.579 33.120 32.500 0.067 0.000 0.939 577 K HN 0.350 nan 8.250 nan 0.000 0.482 578 I N 2.646 123.274 120.570 0.096 0.000 2.248 578 I HA -0.199 3.970 4.170 -0.003 0.000 0.248 578 I C 1.768 177.960 176.117 0.124 0.000 1.107 578 I CA 1.961 63.326 61.300 0.109 0.000 1.373 578 I CB -0.493 37.557 38.000 0.083 0.000 1.055 578 I HN 0.868 nan 8.210 nan 0.000 0.418 579 G N -0.660 108.209 108.800 0.115 0.000 2.422 579 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.218 579 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.218 579 G C 1.652 176.621 174.900 0.115 0.000 1.140 579 G CA 0.776 45.935 45.100 0.099 0.000 0.775 579 G HN 0.469 nan 8.290 nan 0.000 0.545 580 F N 1.487 121.439 119.950 0.002 0.000 2.146 580 F HA 0.093 4.619 4.527 -0.003 0.000 0.298 580 F C 2.632 178.408 175.800 -0.041 0.000 1.096 580 F CA 1.558 59.548 58.000 -0.017 0.000 1.275 580 F CB -0.028 38.963 39.000 -0.014 0.000 1.008 580 F HN 0.031 nan 8.300 nan 0.000 0.480 581 K N 0.400 120.965 120.400 0.275 0.000 2.002 581 K HA -0.144 4.175 4.320 -0.003 0.000 0.209 581 K C 2.116 178.740 176.600 0.041 0.000 1.048 581 K CA 2.062 58.440 56.287 0.152 0.000 0.930 581 K CB -0.466 32.181 32.500 0.244 0.000 0.714 581 K HN 0.307 nan 8.250 nan 0.000 0.438 582 I N 0.987 121.615 120.570 0.097 0.000 2.264 582 I HA -0.312 3.857 4.170 -0.003 0.000 0.248 582 I C 2.740 178.850 176.117 -0.011 0.000 1.111 582 I CA 1.168 62.518 61.300 0.083 0.000 1.382 582 I CB -0.218 37.827 38.000 0.075 0.000 1.060 582 I HN 0.187 nan 8.210 nan 0.000 0.418 583 R N 0.934 121.382 120.500 -0.087 0.000 2.073 583 R HA -0.235 4.104 4.340 -0.003 0.000 0.234 583 R C 2.212 178.379 176.300 -0.221 0.000 1.134 583 R CA 1.911 57.921 56.100 -0.151 0.000 0.952 583 R CB -0.161 30.010 30.300 -0.215 0.000 0.850 583 R HN 0.338 nan 8.270 nan 0.000 0.433 584 E N -0.724 119.264 120.200 -0.353 0.000 2.051 584 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 584 E C 1.887 178.291 176.600 -0.327 0.000 0.991 584 E CA 1.407 57.562 56.400 -0.408 0.000 0.799 584 E CB 0.035 29.413 29.700 -0.538 0.000 0.748 584 E HN 0.487 nan 8.360 nan 0.000 0.449 585 H N -0.713 118.325 119.070 -0.054 0.000 2.457 585 H HA -0.023 4.531 4.556 -0.002 0.000 0.294 585 H C 2.139 177.429 175.328 -0.064 0.000 1.064 585 H CA 1.532 57.557 56.048 -0.039 0.000 1.330 585 H CB -0.268 29.490 29.762 -0.007 0.000 1.395 585 H HN 0.183 nan 8.280 nan 0.000 0.541 586 T N 1.386 115.944 114.554 0.007 0.000 2.777 586 T HA -0.035 4.313 4.350 -0.003 0.000 0.266 586 T C 2.408 177.048 174.700 -0.099 0.000 1.040 586 T CA 0.541 62.623 62.100 -0.031 0.000 1.141 586 T CB -0.207 68.655 68.868 -0.011 0.000 0.868 586 T HN 0.193 nan 8.240 nan 0.000 0.444 587 L N 0.343 121.504 121.223 -0.103 0.000 2.131 587 L HA -0.013 4.325 4.340 -0.003 0.000 0.210 587 L C 2.679 179.471 176.870 -0.130 0.000 1.092 587 L CA 0.901 55.671 54.840 -0.117 0.000 0.759 587 L CB -0.386 41.605 42.059 -0.115 0.000 0.903 587 L HN 0.003 nan 8.230 nan 0.000 0.435 588 R N 0.533 120.977 120.500 -0.095 0.000 2.313 588 R HA 0.010 4.348 4.340 -0.003 0.000 0.199 588 R C 0.242 176.482 176.300 -0.099 0.000 0.958 588 R CA 0.008 56.075 56.100 -0.055 0.000 1.047 588 R CB -0.162 30.154 30.300 0.027 0.000 0.955 588 R HN 0.134 nan 8.270 nan 0.000 0.481 589 R N -1.065 119.306 120.500 -0.215 0.000 3.531 589 R HA -0.114 4.224 4.340 -0.003 0.000 0.280 589 R C -0.692 175.511 176.300 -0.162 0.000 1.130 589 R CA 0.330 56.216 56.100 -0.357 0.000 0.757 589 R CB -2.771 27.200 30.300 -0.549 0.000 1.218 589 R HN -0.070 nan 8.270 nan 0.000 0.454 590 V N 0.988 120.861 119.914 -0.068 0.000 2.479 590 V HA 0.030 4.148 4.120 -0.003 0.000 0.281 590 V C -0.873 175.181 176.094 -0.067 0.000 1.031 590 V CA -0.955 61.329 62.300 -0.026 0.000 1.038 590 V CB 1.252 33.083 31.823 0.013 0.000 0.981 590 V HN 0.137 nan 8.190 nan 0.000 0.478 591 P HA -0.124 nan 4.420 nan 0.000 0.214 591 P C -0.384 176.639 177.300 -0.463 0.000 1.169 591 P CA 1.577 64.512 63.100 -0.274 0.000 0.908 591 P CB 0.105 31.677 31.700 -0.214 0.000 0.791 592 Y N -2.283 118.026 120.300 0.015 0.000 2.485 592 Y HA 0.558 5.106 4.550 -0.003 0.000 0.345 592 Y C 0.309 176.209 175.900 -0.000 0.000 0.998 592 Y CA -0.834 57.274 58.100 0.013 0.000 1.059 592 Y CB 1.369 39.834 38.460 0.008 0.000 1.234 592 Y HN -0.271 nan 8.280 nan 0.000 0.461 593 M N 4.439 124.145 119.600 0.176 0.000 2.263 593 M HA 0.488 4.966 4.480 -0.003 0.000 0.295 593 M C -1.605 174.756 176.300 0.101 0.000 1.028 593 M CA -0.387 54.973 55.300 0.099 0.000 0.921 593 M CB 1.904 34.557 32.600 0.088 0.000 1.601 593 M HN 0.378 nan 8.290 nan 0.000 0.440 594 L N 3.909 125.171 121.223 0.065 0.000 2.287 594 L HA 0.650 4.988 4.340 -0.003 0.000 0.287 594 L C -0.635 176.271 176.870 0.060 0.000 1.022 594 L CA -1.096 53.778 54.840 0.057 0.000 0.814 594 L CB 1.445 43.519 42.059 0.025 0.000 1.217 594 L HN 0.390 nan 8.230 nan 0.000 0.420 595 V N 1.916 121.874 119.914 0.074 0.000 2.439 595 V HA 0.282 4.401 4.120 -0.003 0.000 0.282 595 V C -0.132 176.021 176.094 0.097 0.000 1.039 595 V CA -0.376 61.972 62.300 0.081 0.000 0.913 595 V CB 1.667 33.536 31.823 0.076 0.000 0.983 595 V HN 0.849 nan 8.190 nan 0.000 0.460 596 C N 4.795 124.162 119.300 0.112 0.000 2.335 596 C HA 0.776 5.234 4.460 -0.003 0.000 0.318 596 C C 0.903 175.961 174.990 0.113 0.000 1.150 596 C CA -0.717 58.397 59.018 0.160 0.000 1.466 596 C CB -0.148 27.747 27.740 0.259 0.000 2.024 596 C HN 1.072 nan 8.230 nan 0.000 0.429 597 G N 1.643 110.485 108.800 0.071 0.000 2.667 597 G HA2 0.402 4.360 3.960 -0.003 0.000 0.310 597 G HA3 0.402 4.360 3.960 -0.003 0.000 0.310 597 G C 0.365 175.261 174.900 -0.008 0.000 1.259 597 G CA -0.229 44.892 45.100 0.035 0.000 1.019 597 G HN 0.549 nan 8.290 nan 0.000 0.496 598 D N -0.447 119.940 120.400 -0.020 0.000 2.149 598 D HA -0.179 4.459 4.640 -0.003 0.000 0.194 598 D C 2.083 178.339 176.300 -0.074 0.000 1.001 598 D CA 1.314 55.282 54.000 -0.053 0.000 0.849 598 D CB 0.071 40.851 40.800 -0.034 0.000 0.939 598 D HN 0.581 nan 8.370 nan 0.000 0.449 599 K N 0.805 121.180 120.400 -0.043 0.000 2.063 599 K HA -0.215 4.104 4.320 -0.003 0.000 0.208 599 K C 1.788 178.354 176.600 -0.057 0.000 1.048 599 K CA 1.393 57.656 56.287 -0.039 0.000 0.928 599 K CB 0.111 32.603 32.500 -0.013 0.000 0.713 599 K HN -0.103 nan 8.250 nan 0.000 0.442 600 E N 0.311 120.482 120.200 -0.050 0.000 2.107 600 E HA -0.095 4.253 4.350 -0.003 0.000 0.191 600 E C 1.936 178.387 176.600 -0.247 0.000 0.982 600 E CA 0.967 57.343 56.400 -0.040 0.000 0.809 600 E CB -0.077 29.673 29.700 0.083 0.000 0.756 600 E HN 0.093 nan 8.360 nan 0.000 0.459 601 V N 1.771 121.419 119.914 -0.444 0.000 2.343 601 V HA -0.241 3.877 4.120 -0.003 0.000 0.247 601 V C 1.986 177.801 176.094 -0.464 0.000 1.051 601 V CA 1.832 63.618 62.300 -0.858 0.000 1.036 601 V CB -0.462 31.031 31.823 -0.551 0.000 0.654 601 V HN 0.263 nan 8.190 nan 0.000 0.451 602 E N 0.953 121.007 120.200 -0.243 0.000 2.077 602 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 602 E C 2.381 178.919 176.600 -0.104 0.000 0.989 602 E CA 1.782 58.098 56.400 -0.140 0.000 0.800 602 E CB -0.556 29.092 29.700 -0.088 0.000 0.746 602 E HN 0.762 nan 8.360 nan 0.000 0.452 603 S N -0.686 114.960 115.700 -0.090 0.000 2.528 603 S HA 0.225 4.694 4.470 -0.003 0.000 0.219 603 S C 1.574 176.168 174.600 -0.011 0.000 0.985 603 S CA 0.531 58.707 58.200 -0.039 0.000 0.914 603 S CB 0.214 63.403 63.200 -0.018 0.000 0.776 603 S HN 0.342 nan 8.310 nan 0.000 0.526 604 G N 1.020 109.807 108.800 -0.023 0.000 2.198 604 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.257 604 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.257 604 G C -0.124 174.877 174.900 0.167 0.000 1.042 604 G CA 0.510 45.677 45.100 0.111 0.000 0.791 604 G HN 0.621 nan 8.290 nan 0.000 0.502 605 K N -1.560 118.932 120.400 0.153 0.000 2.246 605 K HA 0.872 5.191 4.320 -0.003 0.000 0.239 605 K C -0.083 176.621 176.600 0.174 0.000 1.089 605 K CA -0.483 55.880 56.287 0.126 0.000 0.892 605 K CB 2.494 35.033 32.500 0.065 0.000 1.334 605 K HN 0.760 nan 8.250 nan 0.000 0.507 606 V N -2.343 117.635 119.914 0.107 0.000 2.932 606 V HA 0.755 4.874 4.120 -0.003 0.000 0.307 606 V C -1.130 175.005 176.094 0.068 0.000 1.147 606 V CA -1.212 61.149 62.300 0.102 0.000 0.951 606 V CB 1.476 33.336 31.823 0.063 0.000 1.031 606 V HN 0.803 nan 8.190 nan 0.000 0.426 607 A N 3.642 126.505 122.820 0.072 0.000 2.354 607 A HA 0.746 5.065 4.320 -0.003 0.000 0.281 607 A C -0.156 177.468 177.584 0.066 0.000 1.174 607 A CA -0.408 51.665 52.037 0.061 0.000 0.828 607 A CB 0.468 19.505 19.000 0.061 0.000 1.099 607 A HN 1.381 nan 8.150 nan 0.000 0.516 608 V N 4.511 124.465 119.914 0.066 0.000 2.427 608 V HA 0.525 4.644 4.120 -0.003 0.000 0.286 608 V C 0.362 176.524 176.094 0.114 0.000 1.034 608 V CA -0.427 61.927 62.300 0.091 0.000 0.893 608 V CB 1.057 32.925 31.823 0.075 0.000 0.982 608 V HN 0.978 nan 8.190 nan 0.000 0.452 609 R N 1.923 122.507 120.500 0.139 0.000 2.795 609 R HA 0.704 5.043 4.340 -0.003 0.000 0.275 609 R C -0.397 175.976 176.300 0.121 0.000 0.981 609 R CA -0.668 55.502 56.100 0.116 0.000 0.917 609 R CB 2.502 32.853 30.300 0.085 0.000 1.202 609 R HN 0.841 nan 8.270 nan 0.000 0.469 610 T N -2.250 112.337 114.554 0.055 0.000 2.948 610 T HA 0.252 4.600 4.350 -0.003 0.000 0.285 610 T C 1.035 175.722 174.700 -0.022 0.000 1.019 610 T CA -1.000 61.065 62.100 -0.058 0.000 1.013 610 T CB 1.456 70.260 68.868 -0.106 0.000 1.117 610 T HN 0.764 nan 8.240 nan 0.000 0.533 611 R N 0.114 120.587 120.500 -0.045 0.000 2.316 611 R HA 0.102 4.440 4.340 -0.003 0.000 0.202 611 R C 1.213 177.592 176.300 0.132 0.000 1.029 611 R CA 0.128 56.250 56.100 0.037 0.000 1.018 611 R CB -0.121 30.186 30.300 0.012 0.000 0.888 611 R HN 0.333 nan 8.270 nan 0.000 0.471 612 R N 0.699 121.248 120.500 0.082 0.000 2.334 612 R HA 0.113 4.452 4.340 -0.003 0.000 0.220 612 R C 0.623 176.945 176.300 0.037 0.000 0.917 612 R CA 0.592 56.730 56.100 0.063 0.000 1.073 612 R CB 0.581 30.880 30.300 -0.002 0.000 1.056 612 R HN 0.580 nan 8.270 nan 0.000 0.506 613 G N 1.684 110.509 108.800 0.041 0.000 2.147 613 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.244 613 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.244 613 G C -0.045 174.873 174.900 0.030 0.000 1.005 613 G CA 0.192 45.312 45.100 0.034 0.000 0.713 613 G HN 0.176 nan 8.290 nan 0.000 0.515 614 K N 0.850 121.269 120.400 0.031 0.000 2.201 614 K HA 0.493 4.811 4.320 -0.003 0.000 0.278 614 K C -0.446 176.184 176.600 0.050 0.000 1.027 614 K CA -0.772 55.536 56.287 0.036 0.000 0.909 614 K CB 0.991 33.512 32.500 0.035 0.000 1.062 614 K HN 0.117 nan 8.250 nan 0.000 0.465 615 D N 4.138 124.566 120.400 0.046 0.000 2.347 615 D HA 0.104 4.743 4.640 -0.003 0.000 0.235 615 D C 0.085 176.418 176.300 0.056 0.000 1.149 615 D CA -0.056 53.975 54.000 0.051 0.000 0.850 615 D CB 0.679 41.503 40.800 0.041 0.000 1.061 615 D HN 0.498 nan 8.370 nan 0.000 0.487 616 L N 3.292 124.558 121.223 0.070 0.000 2.653 616 L HA 0.290 4.628 4.340 -0.003 0.000 0.231 616 L C 1.362 178.263 176.870 0.052 0.000 1.153 616 L CA 0.004 54.886 54.840 0.070 0.000 0.933 616 L CB -0.422 41.699 42.059 0.104 0.000 1.175 616 L HN 0.656 nan 8.230 nan 0.000 0.473 617 G N 0.639 109.466 108.800 0.047 0.000 2.741 617 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.222 617 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.222 617 G C -0.111 174.812 174.900 0.038 0.000 1.364 617 G CA -0.196 44.927 45.100 0.037 0.000 0.866 617 G HN 0.382 nan 8.290 nan 0.000 0.555 618 S N -0.748 114.972 115.700 0.032 0.000 2.585 618 S HA 0.830 5.298 4.470 -0.003 0.000 0.277 618 S C 0.157 174.773 174.600 0.026 0.000 1.241 618 S CA 0.029 58.249 58.200 0.034 0.000 1.041 618 S CB 1.416 64.635 63.200 0.032 0.000 0.987 618 S HN 0.863 nan 8.310 nan 0.000 0.512 619 M N 1.653 121.268 119.600 0.025 0.000 2.575 619 M HA 0.399 4.877 4.480 -0.003 0.000 0.284 619 M C -1.306 175.005 176.300 0.019 0.000 1.253 619 M CA -0.791 54.517 55.300 0.013 0.000 0.861 619 M CB 2.213 34.811 32.600 -0.004 0.000 1.733 619 M HN 0.647 nan 8.290 nan 0.000 0.462 620 D N 1.055 121.462 120.400 0.012 0.000 2.372 620 D HA 0.110 4.749 4.640 -0.003 0.000 0.243 620 D C 1.082 177.385 176.300 0.006 0.000 1.121 620 D CA -0.046 53.965 54.000 0.019 0.000 0.898 620 D CB 1.816 42.623 40.800 0.012 0.000 1.202 620 D HN 0.285 nan 8.370 nan 0.000 0.428 621 V N 2.826 122.747 119.914 0.011 0.000 2.250 621 V HA -0.308 3.810 4.120 -0.003 0.000 0.250 621 V C 2.025 178.102 176.094 -0.028 0.000 1.060 621 V CA 1.622 63.913 62.300 -0.016 0.000 1.030 621 V CB -0.374 31.436 31.823 -0.020 0.000 0.643 621 V HN 0.542 nan 8.190 nan 0.000 0.445 622 N N -0.511 118.178 118.700 -0.018 0.000 2.381 622 N HA -0.160 4.578 4.740 -0.003 0.000 0.182 622 N C 1.896 177.389 175.510 -0.029 0.000 1.025 622 N CA 1.202 54.238 53.050 -0.023 0.000 0.888 622 N CB -0.083 38.395 38.487 -0.014 0.000 0.965 622 N HN 0.701 nan 8.380 nan 0.000 0.438 623 E N 0.934 121.118 120.200 -0.026 0.000 2.047 623 E HA -0.095 4.253 4.350 -0.003 0.000 0.191 623 E C 1.787 178.355 176.600 -0.054 0.000 0.987 623 E CA 0.725 57.106 56.400 -0.032 0.000 0.799 623 E CB 0.239 29.926 29.700 -0.022 0.000 0.752 623 E HN -0.033 nan 8.360 nan 0.000 0.449 624 V N 1.610 121.484 119.914 -0.066 0.000 2.255 624 V HA -0.296 3.822 4.120 -0.003 0.000 0.247 624 V C 2.476 178.500 176.094 -0.117 0.000 1.051 624 V CA 1.864 64.098 62.300 -0.110 0.000 1.018 624 V CB -0.471 31.290 31.823 -0.104 0.000 0.641 624 V HN 0.355 nan 8.190 nan 0.000 0.445 625 I N -0.293 120.228 120.570 -0.082 0.000 2.208 625 I HA -0.283 3.886 4.170 -0.003 0.000 0.245 625 I C 2.610 178.691 176.117 -0.061 0.000 1.097 625 I CA 1.801 63.060 61.300 -0.069 0.000 1.363 625 I CB -0.425 37.546 38.000 -0.049 0.000 1.051 625 I HN 0.419 nan 8.210 nan 0.000 0.413 626 E N 0.732 120.900 120.200 -0.053 0.000 2.072 626 E HA -0.221 4.127 4.350 -0.003 0.000 0.191 626 E C 2.202 178.772 176.600 -0.050 0.000 0.985 626 E CA 1.092 57.466 56.400 -0.043 0.000 0.801 626 E CB 0.025 29.705 29.700 -0.033 0.000 0.750 626 E HN 0.434 nan 8.360 nan 0.000 0.452 627 K N 0.479 120.838 120.400 -0.069 0.000 2.057 627 K HA -0.102 4.217 4.320 -0.003 0.000 0.207 627 K C 2.210 178.758 176.600 -0.087 0.000 1.049 627 K CA 0.854 57.096 56.287 -0.076 0.000 0.931 627 K CB -0.052 32.389 32.500 -0.099 0.000 0.714 627 K HN 0.099 nan 8.250 nan 0.000 0.440 628 L N 0.987 122.136 121.223 -0.124 0.000 2.056 628 L HA -0.210 4.128 4.340 -0.003 0.000 0.207 628 L C 2.471 179.321 176.870 -0.033 0.000 1.078 628 L CA 1.317 56.094 54.840 -0.104 0.000 0.749 628 L CB -0.423 41.554 42.059 -0.136 0.000 0.901 628 L HN 0.246 nan 8.230 nan 0.000 0.433 629 Q N -0.499 119.281 119.800 -0.035 0.000 2.170 629 Q HA -0.280 4.058 4.340 -0.003 0.000 0.203 629 Q C 2.164 178.155 176.000 -0.017 0.000 0.976 629 Q CA 1.534 57.327 55.803 -0.018 0.000 0.858 629 Q CB -0.133 28.593 28.738 -0.022 0.000 0.907 629 Q HN 0.363 nan 8.270 nan 0.000 0.433 630 Q N 1.391 121.177 119.800 -0.023 0.000 2.083 630 Q HA -0.180 4.159 4.340 -0.003 0.000 0.198 630 Q C 1.630 177.620 176.000 -0.016 0.000 0.969 630 Q CA 1.672 57.462 55.803 -0.022 0.000 0.838 630 Q CB -0.050 28.674 28.738 -0.022 0.000 0.900 630 Q HN 0.409 nan 8.270 nan 0.000 0.436 631 E N -0.577 119.625 120.200 0.002 0.000 2.106 631 E HA -0.138 4.210 4.350 -0.003 0.000 0.192 631 E C 1.837 178.460 176.600 0.039 0.000 0.984 631 E CA 1.145 57.565 56.400 0.033 0.000 0.806 631 E CB -0.097 29.653 29.700 0.084 0.000 0.750 631 E HN 0.519 nan 8.360 nan 0.000 0.458 632 I N 0.545 121.142 120.570 0.045 0.000 2.193 632 I HA -0.221 3.947 4.170 -0.003 0.000 0.240 632 I C 2.866 178.966 176.117 -0.028 0.000 1.084 632 I CA 0.818 62.160 61.300 0.069 0.000 1.365 632 I CB -0.353 37.693 38.000 0.077 0.000 1.064 632 I HN 0.080 nan 8.210 nan 0.000 0.410 633 R N 1.225 121.700 120.500 -0.042 0.000 2.103 633 R HA -0.199 4.140 4.340 -0.003 0.000 0.242 633 R C 2.176 178.394 176.300 -0.137 0.000 1.142 633 R CA 2.189 58.243 56.100 -0.076 0.000 0.960 633 R CB -0.276 29.995 30.300 -0.048 0.000 0.858 633 R HN 0.469 nan 8.270 nan 0.000 0.439 634 S N -0.163 115.458 115.700 -0.132 0.000 2.593 634 S HA 0.100 4.569 4.470 -0.003 0.000 0.217 634 S C 0.387 174.810 174.600 -0.294 0.000 0.966 634 S CA -0.080 58.021 58.200 -0.165 0.000 0.914 634 S CB -0.105 63.035 63.200 -0.099 0.000 0.776 634 S HN 0.387 nan 8.310 nan 0.000 0.523 635 R N 1.050 121.298 120.500 -0.419 0.000 3.416 635 R HA -0.128 4.210 4.340 -0.003 0.000 0.263 635 R C -0.176 175.903 176.300 -0.369 0.000 1.053 635 R CA 0.709 56.297 56.100 -0.854 0.000 0.705 635 R CB -2.644 26.675 30.300 -1.635 0.000 1.124 635 R HN 0.533 nan 8.270 nan 0.000 0.444 636 S N 0.155 115.790 115.700 -0.108 0.000 2.537 636 S HA 0.121 4.590 4.470 -0.003 0.000 0.286 636 S C 1.601 176.235 174.600 0.058 0.000 1.299 636 S CA -0.407 57.781 58.200 -0.019 0.000 1.067 636 S CB 0.627 63.832 63.200 0.008 0.000 0.864 636 S HN 0.385 nan 8.310 nan 0.000 0.494 637 L N 3.881 125.120 121.223 0.026 0.000 2.217 637 L HA 0.094 4.433 4.340 -0.003 0.000 0.211 637 L C 1.016 177.878 176.870 -0.013 0.000 1.107 637 L CA 0.987 55.834 54.840 0.011 0.000 0.783 637 L CB -0.168 41.904 42.059 0.021 0.000 0.919 637 L HN 0.559 nan 8.230 nan 0.000 0.442 638 K N -0.318 120.087 120.400 0.010 0.000 2.208 638 K HA 0.407 4.726 4.320 -0.003 0.000 0.247 638 K C -0.575 176.048 176.600 0.039 0.000 0.953 638 K CA -0.646 55.647 56.287 0.009 0.000 0.837 638 K CB 1.945 34.451 32.500 0.010 0.000 1.131 638 K HN -0.054 nan 8.250 nan 0.000 0.431 639 Q N 0.855 120.676 119.800 0.036 0.000 2.316 639 Q HA 0.277 4.616 4.340 -0.003 0.000 0.215 639 Q C -0.233 175.845 176.000 0.130 0.000 1.020 639 Q CA -0.628 55.234 55.803 0.099 0.000 0.970 639 Q CB 0.656 29.386 28.738 -0.013 0.000 1.187 639 Q HN 0.363 nan 8.270 nan 0.000 0.546 640 L N 2.116 123.479 121.223 0.233 0.000 2.584 640 L HA -0.043 4.295 4.340 -0.003 0.000 0.272 640 L C 1.093 178.031 176.870 0.113 0.000 1.195 640 L CA 1.278 56.214 54.840 0.159 0.000 0.920 640 L CB -0.370 41.793 42.059 0.173 0.000 1.173 640 L HN 1.066 nan 8.230 nan 0.000 0.489 641 E N 1.100 121.341 120.200 0.068 0.000 4.233 641 E HA -0.227 4.122 4.350 -0.003 0.000 0.400 641 E C 0.285 176.906 176.600 0.034 0.000 0.563 641 E CA 1.039 57.469 56.400 0.049 0.000 1.422 641 E CB -1.920 nan 29.700 nan 0.000 1.876 641 E HN 0.827 nan 8.360 nan 0.000 0.364 642 E N 0.000 120.219 120.200 0.031 0.000 2.725 642 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 642 E CA 0.000 56.408 56.400 0.014 0.000 0.976 642 E CB 0.000 29.700 29.700 0.001 0.000 0.812 642 E HN 0.000 nan 8.360 nan 0.000 0.440