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 1fyf_1_B DATA FIRST_RESID 242 DATA SEQUENCE RDHRKIGKQL DLYHMQEEAP GMVFWHNDGW TIFRELEVFV RSKLKEYQYQ DATA SEQUENCE EVKGPFMMDR VLWEKTGHWD NYKDAMFTTS SENREYCIKP MNCPGHVQIF DATA SEQUENCE NQGLKSYRDL PLRMAEFGSC HRNEPSGSLH GLMRVRGFTQ DDAHIFCTEE DATA SEQUENCE QIRDEVNGCI RLVYDMYSTF GFEKIVVKLS TRPEKRIGSD EMWDRAEADL DATA SEQUENCE AVALEENNIP FEYQLGEGAF YGPKIEFTLY DCLDRAWQCG TVQLDFSLPS DATA SEQUENCE RLSASYVGED NERKVPVMIH RAILGSMERF IGILTEEFAG FFPTWLAPVQ DATA SEQUENCE VVIMNITDSQ SEYVNELTQK LSNAGIRVKA DLRNEKIGFK IREHTLRRVP DATA SEQUENCE YMLVCGDKEV ESGKVAVRTR RGKDLGSMDV NEVIEKLQQE IRSRSLKQLE DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 242 R HA 0.000 nan 4.340 nan 0.000 0.208 242 R C 0.000 176.345 176.300 0.074 0.000 0.893 242 R CA 0.000 56.133 56.100 0.055 0.000 0.921 242 R CB 0.000 30.329 30.300 0.048 0.000 0.687 243 D N 1.865 122.300 120.400 0.058 0.000 2.382 243 D HA -0.056 4.585 4.640 0.002 0.000 0.259 243 D C 1.582 177.896 176.300 0.024 0.000 1.224 243 D CA 0.347 54.373 54.000 0.043 0.000 0.894 243 D CB 0.703 41.500 40.800 -0.005 0.000 1.127 243 D HN 0.404 nan 8.370 nan 0.000 0.487 244 H N 4.309 123.402 119.070 0.039 0.000 2.489 244 H HA -0.052 4.505 4.556 0.001 0.000 0.293 244 H C 1.127 176.517 175.328 0.102 0.000 1.066 244 H CA 0.775 56.861 56.048 0.064 0.000 1.305 244 H CB 0.128 29.913 29.762 0.038 0.000 1.386 244 H HN 0.405 nan 8.280 nan 0.000 0.551 245 R N 0.880 121.066 120.500 -0.523 0.000 2.090 245 R HA -0.051 4.290 4.340 0.002 0.000 0.228 245 R C 2.565 178.763 176.300 -0.170 0.000 1.110 245 R CA 1.428 57.334 56.100 -0.323 0.000 0.973 245 R CB -0.001 30.070 30.300 -0.383 0.000 0.869 245 R HN 0.363 nan 8.270 nan 0.000 0.440 246 K N 1.287 121.615 120.400 -0.120 0.000 2.062 246 K HA -0.048 4.273 4.320 0.002 0.000 0.205 246 K C 1.906 178.479 176.600 -0.045 0.000 1.051 246 K CA 1.099 57.340 56.287 -0.076 0.000 0.941 246 K CB 0.027 32.500 32.500 -0.045 0.000 0.719 246 K HN 0.058 nan 8.250 nan 0.000 0.440 247 I N 1.171 121.742 120.570 0.002 0.000 2.315 247 I HA -0.136 4.035 4.170 0.002 0.000 0.248 247 I C 2.439 178.591 176.117 0.059 0.000 1.117 247 I CA 1.221 62.545 61.300 0.040 0.000 1.404 247 I CB -0.529 37.521 38.000 0.082 0.000 1.071 247 I HN 0.430 nan 8.210 nan 0.000 0.419 248 G N 0.844 109.687 108.800 0.072 0.000 2.422 248 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 248 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 248 G C 1.721 176.520 174.900 -0.169 0.000 1.146 248 G CA 0.761 45.886 45.100 0.043 0.000 0.769 248 G HN 0.316 nan 8.290 nan 0.000 0.547 249 K N 0.043 120.319 120.400 -0.207 0.000 2.062 249 K HA -0.030 4.291 4.320 0.002 0.000 0.205 249 K C 2.617 179.161 176.600 -0.095 0.000 1.051 249 K CA 1.089 57.260 56.287 -0.193 0.000 0.941 249 K CB -0.155 32.240 32.500 -0.175 0.000 0.719 249 K HN 0.349 nan 8.250 nan 0.000 0.440 250 Q N 0.166 119.930 119.800 -0.061 0.000 2.170 250 Q HA -0.084 4.257 4.340 0.002 0.000 0.203 250 Q C 1.572 177.562 176.000 -0.018 0.000 0.976 250 Q CA 1.091 56.871 55.803 -0.038 0.000 0.858 250 Q CB 0.103 28.822 28.738 -0.032 0.000 0.907 250 Q HN 0.343 nan 8.270 nan 0.000 0.433 251 L N 0.248 121.477 121.223 0.010 0.000 2.628 251 L HA 0.130 4.471 4.340 0.002 0.000 0.229 251 L C -0.169 176.742 176.870 0.069 0.000 1.137 251 L CA -0.279 54.589 54.840 0.046 0.000 0.909 251 L CB 0.081 42.200 42.059 0.099 0.000 1.137 251 L HN 0.155 nan 8.230 nan 0.000 0.470 252 D N 0.632 121.054 120.400 0.037 0.000 2.689 252 D HA -0.209 4.432 4.640 0.002 0.000 0.237 252 D C 0.803 177.169 176.300 0.110 0.000 1.148 252 D CA 0.588 54.634 54.000 0.077 0.000 0.656 252 D CB -0.834 40.048 40.800 0.136 0.000 1.050 252 D HN 0.283 nan 8.370 nan 0.000 0.426 253 L N -0.753 120.504 121.223 0.057 0.000 2.168 253 L HA 0.098 4.439 4.340 0.002 0.000 0.203 253 L C 1.142 178.125 176.870 0.187 0.000 1.078 253 L CA 0.784 55.758 54.840 0.224 0.000 0.780 253 L CB -0.159 42.123 42.059 0.371 0.000 0.939 253 L HN 0.428 nan 8.230 nan 0.000 0.451 254 Y N -2.169 117.929 120.300 -0.337 0.000 2.750 254 Y HA 0.570 5.121 4.550 0.002 0.000 0.335 254 Y C -0.888 174.708 175.900 -0.506 0.000 1.252 254 Y CA -1.684 56.084 58.100 -0.554 0.000 1.064 254 Y CB 0.710 38.811 38.460 -0.598 0.000 1.321 254 Y HN 0.026 nan 8.280 nan 0.000 0.451 255 H N 0.952 119.768 119.070 -0.423 0.000 3.014 255 H HA 0.742 5.299 4.556 0.002 0.000 0.337 255 H C -2.052 173.327 175.328 0.084 0.000 1.320 255 H CA -1.303 54.547 56.048 -0.331 0.000 1.128 255 H CB 1.897 31.519 29.762 -0.233 0.000 1.862 255 H HN 0.905 nan 8.280 nan 0.000 0.536 256 M N 1.540 121.123 119.600 -0.028 0.000 2.593 256 M HA 0.383 4.864 4.480 0.002 0.000 0.290 256 M C -1.189 175.179 176.300 0.112 0.000 1.244 256 M CA -0.588 54.745 55.300 0.055 0.000 0.857 256 M CB 3.307 35.976 32.600 0.114 0.000 1.738 256 M HN 0.649 nan 8.290 nan 0.000 0.461 257 Q N -0.006 119.883 119.800 0.147 0.000 2.544 257 Q HA 0.264 4.605 4.340 0.002 0.000 0.291 257 Q C 0.173 176.243 176.000 0.118 0.000 1.068 257 Q CA -0.770 55.104 55.803 0.120 0.000 0.785 257 Q CB 2.383 31.178 28.738 0.094 0.000 1.481 257 Q HN 0.802 nan 8.270 nan 0.000 0.430 258 E N 1.177 121.427 120.200 0.083 0.000 2.110 258 E HA -0.224 4.127 4.350 0.002 0.000 0.193 258 E C 0.908 177.559 176.600 0.085 0.000 0.988 258 E CA 1.625 58.069 56.400 0.073 0.000 0.804 258 E CB 0.277 30.007 29.700 0.050 0.000 0.745 258 E HN 0.637 nan 8.360 nan 0.000 0.458 259 E N 0.118 120.377 120.200 0.098 0.000 2.478 259 E HA -0.061 4.290 4.350 0.002 0.000 0.198 259 E C 0.257 176.925 176.600 0.113 0.000 1.046 259 E CA 0.789 57.249 56.400 0.100 0.000 0.870 259 E CB 0.355 30.117 29.700 0.105 0.000 0.818 259 E HN 0.254 nan 8.360 nan 0.000 0.527 260 A N 2.376 125.279 122.820 0.139 0.000 3.409 260 A HA 0.309 4.630 4.320 0.002 0.000 0.282 260 A C -2.661 174.987 177.584 0.108 0.000 1.064 260 A CA -1.245 50.857 52.037 0.108 0.000 0.889 260 A CB 0.426 19.487 19.000 0.101 0.000 1.251 260 A HN -0.076 nan 8.150 nan 0.000 0.538 261 P HA 0.159 nan 4.420 nan 0.000 0.261 261 P C 1.051 178.423 177.300 0.119 0.000 1.183 261 P CA 2.075 65.240 63.100 0.109 0.000 0.761 261 P CB 0.674 32.439 31.700 0.108 0.000 0.785 262 G N 2.714 111.579 108.800 0.108 0.000 2.153 262 G HA2 -0.216 3.745 3.960 0.002 0.000 0.252 262 G HA3 -0.216 3.745 3.960 0.002 0.000 0.252 262 G C 0.072 175.030 174.900 0.096 0.000 0.994 262 G CA -0.149 45.019 45.100 0.114 0.000 0.698 262 G HN 0.474 nan 8.290 nan 0.000 0.521 263 M N 0.733 120.366 119.600 0.055 0.000 2.167 263 M HA 0.499 4.979 4.480 0.002 0.000 0.333 263 M C 0.205 176.439 176.300 -0.109 0.000 1.030 263 M CA -1.019 54.268 55.300 -0.022 0.000 0.963 263 M CB 1.486 34.041 32.600 -0.074 0.000 1.589 263 M HN -0.088 nan 8.290 nan 0.000 0.431 264 V N 3.977 123.793 119.914 -0.163 0.000 2.498 264 V HA 0.348 4.469 4.120 0.002 0.000 0.279 264 V C -0.433 175.428 176.094 -0.389 0.000 1.048 264 V CA -0.250 61.875 62.300 -0.293 0.000 0.967 264 V CB 0.599 32.097 31.823 -0.542 0.000 0.988 264 V HN 0.586 nan 8.190 nan 0.000 0.473 265 F N 3.216 122.953 119.950 -0.356 0.000 2.334 265 F HA 0.398 4.926 4.527 0.002 0.000 0.367 265 F C -0.066 175.687 175.800 -0.079 0.000 1.115 265 F CA -0.368 57.510 58.000 -0.203 0.000 1.116 265 F CB 0.833 39.639 39.000 -0.324 0.000 1.230 265 F HN 0.470 nan 8.300 nan 0.000 0.484 266 W N 3.837 125.254 121.300 0.196 0.000 2.358 266 W HA 0.281 4.941 4.660 0.001 0.000 0.307 266 W C 0.400 177.126 176.519 0.345 0.000 1.203 266 W CA -0.327 57.168 57.345 0.249 0.000 1.279 266 W CB 0.167 29.720 29.460 0.155 0.000 1.264 266 W HN 0.412 nan 8.180 nan 0.000 0.474 267 H N 1.368 120.695 119.070 0.428 0.000 2.597 267 H HA -0.020 4.537 4.556 0.001 0.000 0.370 267 H C 1.587 177.100 175.328 0.308 0.000 1.281 267 H CA -0.370 55.852 56.048 0.291 0.000 1.422 267 H CB 0.456 30.354 29.762 0.226 0.000 1.524 267 H HN 0.442 nan 8.280 nan 0.000 0.607 268 N N 0.535 119.433 118.700 0.331 0.000 2.037 268 N HA -0.224 4.517 4.740 0.002 0.000 0.196 268 N C 0.541 176.216 175.510 0.274 0.000 1.034 268 N CA 1.934 55.145 53.050 0.268 0.000 0.861 268 N CB 0.071 38.657 38.487 0.165 0.000 1.039 268 N HN 0.500 nan 8.380 nan 0.000 0.427 269 D N -0.475 120.072 120.400 0.246 0.000 2.144 269 D HA -0.034 4.607 4.640 0.002 0.000 0.200 269 D C 1.833 178.250 176.300 0.195 0.000 0.978 269 D CA 1.143 55.249 54.000 0.176 0.000 0.833 269 D CB -0.785 40.102 40.800 0.145 0.000 0.961 269 D HN 0.479 nan 8.370 nan 0.000 0.470 270 G N -0.259 108.757 108.800 0.361 0.000 2.408 270 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 270 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 270 G C 1.461 176.586 174.900 0.374 0.000 1.150 270 G CA 0.135 45.538 45.100 0.504 0.000 0.776 270 G HN 0.320 nan 8.290 nan 0.000 0.542 271 W N 1.486 122.880 121.300 0.157 0.000 2.425 271 W HA -0.107 4.553 4.660 0.001 0.000 0.277 271 W C 2.119 178.577 176.519 -0.100 0.000 1.231 271 W CA 1.355 58.638 57.345 -0.103 0.000 1.248 271 W CB 0.043 29.476 29.460 -0.045 0.000 1.117 271 W HN 0.188 nan 8.180 nan 0.000 0.568 272 T N 1.446 115.997 114.554 -0.006 0.000 2.821 272 T HA -0.189 4.162 4.350 0.002 0.000 0.267 272 T C 1.721 176.286 174.700 -0.226 0.000 1.046 272 T CA 1.688 63.708 62.100 -0.134 0.000 1.139 272 T CB -0.314 68.526 68.868 -0.047 0.000 0.871 272 T HN 0.124 nan 8.240 nan 0.000 0.454 273 I N 0.223 120.655 120.570 -0.229 0.000 2.202 273 I HA -0.117 4.054 4.170 0.002 0.000 0.242 273 I C 2.125 178.061 176.117 -0.301 0.000 1.091 273 I CA 1.199 62.304 61.300 -0.326 0.000 1.368 273 I CB -0.397 37.353 38.000 -0.416 0.000 1.058 273 I HN 0.136 nan 8.210 nan 0.000 0.410 274 F N 2.142 121.745 119.950 -0.577 0.000 2.095 274 F HA -0.235 4.293 4.527 0.001 0.000 0.298 274 F C 2.705 178.071 175.800 -0.724 0.000 1.104 274 F CA 1.746 59.303 58.000 -0.737 0.000 1.232 274 F CB -0.366 37.947 39.000 -1.146 0.000 0.987 274 F HN -0.126 nan 8.300 nan 0.000 0.475 275 R N -0.412 119.791 120.500 -0.495 0.000 2.120 275 R HA -0.174 4.167 4.340 0.002 0.000 0.234 275 R C 2.086 178.243 176.300 -0.238 0.000 1.123 275 R CA 1.417 57.242 56.100 -0.457 0.000 0.975 275 R CB -0.452 29.518 30.300 -0.550 0.000 0.866 275 R HN 0.236 nan 8.270 nan 0.000 0.446 276 E N 1.114 121.209 120.200 -0.175 0.000 2.150 276 E HA -0.087 4.264 4.350 0.002 0.000 0.193 276 E C 1.779 178.455 176.600 0.128 0.000 0.985 276 E CA 0.943 57.334 56.400 -0.014 0.000 0.814 276 E CB -0.094 29.571 29.700 -0.059 0.000 0.752 276 E HN 0.245 nan 8.360 nan 0.000 0.466 277 L N 0.299 121.533 121.223 0.017 0.000 2.093 277 L HA -0.114 4.227 4.340 0.002 0.000 0.208 277 L C 2.330 179.253 176.870 0.087 0.000 1.085 277 L CA 1.275 56.212 54.840 0.163 0.000 0.755 277 L CB -0.352 41.699 42.059 -0.013 0.000 0.904 277 L HN 0.186 nan 8.230 nan 0.000 0.435 278 E N -0.326 119.771 120.200 -0.172 0.000 2.077 278 E HA -0.194 4.157 4.350 0.002 0.000 0.193 278 E C 2.280 178.846 176.600 -0.056 0.000 0.989 278 E CA 1.286 57.477 56.400 -0.350 0.000 0.800 278 E CB -0.076 29.227 29.700 -0.661 0.000 0.746 278 E HN 0.275 nan 8.360 nan 0.000 0.452 279 V N 1.225 121.147 119.914 0.013 0.000 2.343 279 V HA -0.250 3.871 4.120 0.002 0.000 0.247 279 V C 2.030 178.232 176.094 0.179 0.000 1.051 279 V CA 1.734 64.087 62.300 0.088 0.000 1.036 279 V CB -0.517 31.362 31.823 0.093 0.000 0.654 279 V HN 0.240 nan 8.190 nan 0.000 0.451 280 F N 0.795 120.791 119.950 0.077 0.000 2.102 280 F HA -0.152 4.376 4.527 0.002 0.000 0.298 280 F C 2.242 178.065 175.800 0.040 0.000 1.105 280 F CA 1.727 59.755 58.000 0.048 0.000 1.239 280 F CB -0.636 38.452 39.000 0.146 0.000 0.991 280 F HN -0.034 nan 8.300 nan 0.000 0.474 281 V N 1.175 121.086 119.914 -0.005 0.000 2.287 281 V HA -0.309 3.812 4.120 0.002 0.000 0.248 281 V C 2.587 178.631 176.094 -0.083 0.000 1.053 281 V CA 2.314 64.530 62.300 -0.140 0.000 1.027 281 V CB -0.704 31.197 31.823 0.129 0.000 0.646 281 V HN 0.282 nan 8.190 nan 0.000 0.447 282 R N 0.648 121.205 120.500 0.094 0.000 2.120 282 R HA -0.153 4.188 4.340 0.002 0.000 0.234 282 R C 2.588 178.892 176.300 0.006 0.000 1.123 282 R CA 1.657 57.801 56.100 0.075 0.000 0.975 282 R CB -0.527 29.857 30.300 0.139 0.000 0.866 282 R HN 0.727 nan 8.270 nan 0.000 0.446 283 S N 0.720 116.414 115.700 -0.010 0.000 2.399 283 S HA -0.090 4.381 4.470 0.002 0.000 0.231 283 S C 1.749 176.327 174.600 -0.037 0.000 1.022 283 S CA 0.804 58.999 58.200 -0.009 0.000 0.983 283 S CB 0.027 63.237 63.200 0.017 0.000 0.803 283 S HN 0.108 nan 8.310 nan 0.000 0.480 284 K N 1.346 121.658 120.400 -0.147 0.000 2.167 284 K HA 0.270 4.591 4.320 0.002 0.000 0.203 284 K C 2.113 178.683 176.600 -0.050 0.000 1.052 284 K CA 0.564 56.767 56.287 -0.140 0.000 0.956 284 K CB -0.676 31.566 32.500 -0.431 0.000 0.735 284 K HN 0.435 nan 8.250 nan 0.000 0.451 285 L N 0.899 122.047 121.223 -0.125 0.000 2.131 285 L HA -0.143 4.198 4.340 0.002 0.000 0.210 285 L C 2.632 179.578 176.870 0.128 0.000 1.092 285 L CA 1.216 56.008 54.840 -0.080 0.000 0.759 285 L CB -0.358 41.611 42.059 -0.151 0.000 0.903 285 L HN 0.185 nan 8.230 nan 0.000 0.435 286 K N 0.571 121.019 120.400 0.080 0.000 2.062 286 K HA -0.224 4.097 4.320 0.002 0.000 0.205 286 K C 2.081 178.743 176.600 0.104 0.000 1.051 286 K CA 1.421 57.760 56.287 0.086 0.000 0.941 286 K CB 0.036 32.566 32.500 0.051 0.000 0.719 286 K HN 0.242 nan 8.250 nan 0.000 0.440 287 E N -0.558 119.717 120.200 0.125 0.000 2.110 287 E HA -0.193 4.158 4.350 0.002 0.000 0.193 287 E C 0.866 177.521 176.600 0.091 0.000 0.988 287 E CA 1.098 57.559 56.400 0.102 0.000 0.804 287 E CB 0.017 29.795 29.700 0.130 0.000 0.745 287 E HN 0.397 nan 8.360 nan 0.000 0.458 288 Y N 0.832 121.174 120.300 0.071 0.000 2.461 288 Y HA 0.199 4.750 4.550 0.001 0.000 0.277 288 Y C -0.098 175.866 175.900 0.106 0.000 1.182 288 Y CA 0.280 58.452 58.100 0.121 0.000 1.276 288 Y CB 0.183 38.781 38.460 0.230 0.000 1.087 288 Y HN 0.030 nan 8.280 nan 0.000 0.519 289 Q N -0.394 119.530 119.800 0.206 0.000 2.449 289 Q HA -0.250 4.090 4.340 0.002 0.000 0.351 289 Q C -1.642 174.360 176.000 0.003 0.000 1.456 289 Q CA 0.427 56.275 55.803 0.075 0.000 0.951 289 Q CB -1.916 26.808 28.738 -0.024 0.000 1.153 289 Q HN 0.478 nan 8.270 nan 0.000 0.341 290 Y N -0.232 120.071 120.300 0.006 0.000 2.485 290 Y HA 0.371 4.922 4.550 0.001 0.000 0.345 290 Y C 0.824 176.708 175.900 -0.026 0.000 0.998 290 Y CA -0.817 57.272 58.100 -0.018 0.000 1.059 290 Y CB 1.523 39.953 38.460 -0.050 0.000 1.234 290 Y HN 0.231 nan 8.280 nan 0.000 0.461 291 Q N 1.100 120.973 119.800 0.122 0.000 2.249 291 Q HA 0.366 4.707 4.340 0.002 0.000 0.226 291 Q C -0.919 175.111 176.000 0.049 0.000 0.983 291 Q CA -0.841 54.997 55.803 0.057 0.000 0.930 291 Q CB 1.538 30.287 28.738 0.018 0.000 1.193 291 Q HN 0.579 nan 8.270 nan 0.000 0.508 292 E N 0.801 121.013 120.200 0.020 0.000 2.246 292 E HA 0.449 4.800 4.350 0.002 0.000 0.266 292 E C -1.467 175.139 176.600 0.010 0.000 0.880 292 E CA -0.565 55.834 56.400 -0.002 0.000 0.762 292 E CB 1.694 31.406 29.700 0.020 0.000 1.180 292 E HN 0.453 nan 8.360 nan 0.000 0.416 293 V N 0.902 120.815 119.914 -0.002 0.000 3.119 293 V HA 0.800 4.921 4.120 0.002 0.000 0.311 293 V C -1.265 174.889 176.094 0.101 0.000 1.259 293 V CA -0.896 61.423 62.300 0.032 0.000 1.067 293 V CB 2.021 33.837 31.823 -0.011 0.000 1.123 293 V HN 0.549 nan 8.190 nan 0.000 0.463 294 K N 0.167 120.642 120.400 0.125 0.000 2.581 294 K HA 0.750 5.070 4.320 0.002 0.000 0.249 294 K C -0.349 176.350 176.600 0.166 0.000 0.966 294 K CA 0.454 56.840 56.287 0.166 0.000 0.811 294 K CB 1.361 33.948 32.500 0.146 0.000 1.223 294 K HN 1.378 nan 8.250 nan 0.000 0.438 295 G N 3.293 112.214 108.800 0.202 0.000 2.488 295 G HA2 0.575 4.536 3.960 0.002 0.000 0.318 295 G HA3 0.575 4.536 3.960 0.002 0.000 0.318 295 G C -2.313 172.689 174.900 0.170 0.000 1.188 295 G CA -1.415 43.791 45.100 0.176 0.000 0.944 295 G HN 0.553 nan 8.290 nan 0.000 0.495 296 P HA 0.108 nan 4.420 nan 0.000 0.274 296 P C 0.150 177.601 177.300 0.250 0.000 1.237 296 P CA -0.485 62.721 63.100 0.178 0.000 0.793 296 P CB 1.195 32.977 31.700 0.135 0.000 0.977 297 F N 1.317 121.316 119.950 0.081 0.000 2.259 297 F HA 0.034 4.561 4.527 0.001 0.000 0.298 297 F C 1.242 177.113 175.800 0.117 0.000 1.088 297 F CA 1.003 59.054 58.000 0.086 0.000 1.358 297 F CB 0.075 39.094 39.000 0.032 0.000 1.040 297 F HN 0.287 nan 8.300 nan 0.000 0.505 298 M N -0.700 119.007 119.600 0.179 0.000 2.575 298 M HA 0.551 5.032 4.480 0.002 0.000 0.284 298 M C -1.544 174.918 176.300 0.271 0.000 1.253 298 M CA -0.743 54.654 55.300 0.160 0.000 0.861 298 M CB 3.008 35.669 32.600 0.101 0.000 1.733 298 M HN -0.141 nan 8.290 nan 0.000 0.462 299 M N 0.784 120.672 119.600 0.480 0.000 2.569 299 M HA 0.352 4.833 4.480 0.002 0.000 0.279 299 M C -1.332 175.327 176.300 0.599 0.000 1.253 299 M CA -0.754 54.826 55.300 0.466 0.000 0.867 299 M CB 2.350 35.093 32.600 0.239 0.000 1.727 299 M HN 0.833 nan 8.290 nan 0.000 0.467 300 D N 1.845 122.480 120.400 0.392 0.000 2.525 300 D HA -0.021 4.619 4.640 0.002 0.000 0.235 300 D C 0.957 177.330 176.300 0.122 0.000 1.137 300 D CA 0.645 54.680 54.000 0.058 0.000 0.868 300 D CB 1.044 41.810 40.800 -0.057 0.000 1.180 300 D HN 0.614 nan 8.370 nan 0.000 0.465 301 R N 2.990 123.483 120.500 -0.010 0.000 2.117 301 R HA -0.161 4.180 4.340 0.002 0.000 0.243 301 R C 1.801 178.065 176.300 -0.061 0.000 1.143 301 R CA 1.432 57.514 56.100 -0.029 0.000 0.968 301 R CB -0.217 29.854 30.300 -0.381 0.000 0.863 301 R HN 0.424 nan 8.270 nan 0.000 0.444 302 V N 1.726 121.569 119.914 -0.118 0.000 2.324 302 V HA -0.297 3.824 4.120 0.002 0.000 0.250 302 V C 2.447 178.506 176.094 -0.058 0.000 1.060 302 V CA 1.828 64.067 62.300 -0.102 0.000 1.042 302 V CB -0.668 31.098 31.823 -0.095 0.000 0.650 302 V HN 0.447 nan 8.190 nan 0.000 0.450 303 L N -1.073 120.095 121.223 -0.091 0.000 2.056 303 L HA -0.142 4.199 4.340 0.002 0.000 0.207 303 L C 2.225 178.981 176.870 -0.189 0.000 1.078 303 L CA 2.246 56.968 54.840 -0.196 0.000 0.749 303 L CB -0.808 41.041 42.059 -0.350 0.000 0.901 303 L HN 0.471 nan 8.230 nan 0.000 0.433 304 W N 0.701 122.040 121.300 0.064 0.000 2.519 304 W HA -0.097 4.564 4.660 0.002 0.000 0.266 304 W C 2.417 179.076 176.519 0.234 0.000 1.253 304 W CA 0.455 57.901 57.345 0.167 0.000 1.274 304 W CB -0.050 29.533 29.460 0.204 0.000 1.114 304 W HN 0.248 nan 8.180 nan 0.000 0.596 305 E N 0.591 120.954 120.200 0.271 0.000 2.112 305 E HA -0.135 4.216 4.350 0.002 0.000 0.190 305 E C 1.974 178.684 176.600 0.183 0.000 0.979 305 E CA 0.882 57.411 56.400 0.215 0.000 0.814 305 E CB -0.190 29.517 29.700 0.011 0.000 0.762 305 E HN 0.291 nan 8.360 nan 0.000 0.460 306 K N 0.497 120.967 120.400 0.115 0.000 2.097 306 K HA -0.101 4.220 4.320 0.002 0.000 0.206 306 K C 2.382 179.069 176.600 0.146 0.000 1.049 306 K CA 1.715 58.059 56.287 0.096 0.000 0.933 306 K CB -0.322 32.200 32.500 0.036 0.000 0.717 306 K HN 0.225 nan 8.250 nan 0.000 0.442 307 T N -2.608 112.068 114.554 0.204 0.000 3.023 307 T HA 0.077 4.428 4.350 0.002 0.000 0.266 307 T C 1.545 176.478 174.700 0.388 0.000 1.093 307 T CA 0.994 63.272 62.100 0.296 0.000 1.129 307 T CB 0.125 69.253 68.868 0.434 0.000 0.899 307 T HN 0.404 nan 8.240 nan 0.000 0.491 308 G N 0.319 109.309 108.800 0.317 0.000 2.195 308 G HA2 -0.260 3.701 3.960 0.002 0.000 0.224 308 G HA3 -0.260 3.701 3.960 0.002 0.000 0.224 308 G C 0.529 175.359 174.900 -0.116 0.000 0.990 308 G CA 0.407 45.593 45.100 0.144 0.000 0.639 308 G HN 0.607 nan 8.290 nan 0.000 0.514 309 H N -1.422 117.783 119.070 0.224 0.000 2.387 309 H HA 0.019 4.576 4.556 0.001 0.000 0.299 309 H C 2.138 177.604 175.328 0.231 0.000 1.090 309 H CA 2.050 58.242 56.048 0.240 0.000 1.332 309 H CB -0.037 30.097 29.762 0.620 0.000 1.386 309 H HN 0.567 nan 8.280 nan 0.000 0.516 310 W N 1.568 123.008 121.300 0.233 0.000 2.355 310 W HA -0.184 4.479 4.660 0.004 0.000 0.309 310 W C 0.865 177.404 176.519 0.033 0.000 1.206 310 W CA 1.491 58.917 57.345 0.135 0.000 1.284 310 W CB -0.016 29.526 29.460 0.136 0.000 1.145 310 W HN 0.243 nan 8.180 nan 0.000 0.502 311 D N -0.424 120.038 120.400 0.104 0.000 2.234 311 D HA -0.105 4.536 4.640 0.002 0.000 0.205 311 D C 0.967 177.171 176.300 -0.161 0.000 0.962 311 D CA 1.225 55.198 54.000 -0.044 0.000 0.855 311 D CB -0.367 40.450 40.800 0.028 0.000 0.951 311 D HN 0.353 nan 8.370 nan 0.000 0.500 312 N N -1.451 117.087 118.700 -0.271 0.000 2.184 312 N HA 0.042 4.783 4.740 0.002 0.000 0.206 312 N C 0.196 175.615 175.510 -0.153 0.000 1.151 312 N CA -0.022 52.826 53.050 -0.336 0.000 0.878 312 N CB 0.774 38.822 38.487 -0.731 0.000 1.014 312 N HN 0.022 nan 8.380 nan 0.000 0.512 313 Y N -0.014 120.128 120.300 -0.262 0.000 2.858 313 Y HA 0.278 4.829 4.550 0.001 0.000 0.270 313 Y C 1.458 177.266 175.900 -0.155 0.000 1.063 313 Y CA -0.453 57.588 58.100 -0.099 0.000 1.263 313 Y CB 0.427 38.961 38.460 0.124 0.000 1.378 313 Y HN -0.214 nan 8.280 nan 0.000 0.578 314 K N 0.421 120.665 120.400 -0.260 0.000 2.113 314 K HA -0.195 4.125 4.320 0.002 0.000 0.208 314 K C 0.812 177.146 176.600 -0.443 0.000 1.047 314 K CA 2.323 58.298 56.287 -0.520 0.000 0.928 314 K CB 0.016 31.900 32.500 -1.026 0.000 0.716 314 K HN 0.199 nan 8.250 nan 0.000 0.446 315 D N -0.070 120.099 120.400 -0.384 0.000 2.310 315 D HA -0.095 4.546 4.640 0.002 0.000 0.212 315 D C 1.302 177.388 176.300 -0.356 0.000 0.965 315 D CA 1.099 54.899 54.000 -0.334 0.000 0.879 315 D CB 0.117 40.753 40.800 -0.273 0.000 0.921 315 D HN 0.395 nan 8.370 nan 0.000 0.510 316 A N -0.334 122.233 122.820 -0.423 0.000 2.308 316 A HA 0.188 4.509 4.320 0.002 0.000 0.217 316 A C 0.938 178.329 177.584 -0.321 0.000 1.216 316 A CA -0.056 51.731 52.037 -0.415 0.000 0.864 316 A CB -0.017 18.585 19.000 -0.663 0.000 0.902 316 A HN 0.073 nan 8.150 nan 0.000 0.499 317 M N -0.100 119.327 119.600 -0.288 0.000 2.300 317 M HA 0.457 4.937 4.480 0.002 0.000 0.348 317 M C -1.247 174.905 176.300 -0.247 0.000 1.151 317 M CA -0.360 54.814 55.300 -0.209 0.000 1.046 317 M CB 1.186 33.705 32.600 -0.136 0.000 1.647 317 M HN 0.194 nan 8.290 nan 0.000 0.451 318 F N 1.205 121.115 119.950 -0.066 0.000 2.384 318 F HA 0.428 4.956 4.527 0.001 0.000 0.338 318 F C 0.959 176.746 175.800 -0.022 0.000 1.103 318 F CA -0.210 57.767 58.000 -0.037 0.000 1.157 318 F CB 1.310 40.282 39.000 -0.047 0.000 1.167 318 F HN 0.483 nan 8.300 nan 0.000 0.529 319 T N -0.901 113.784 114.554 0.217 0.000 2.916 319 T HA 0.754 5.104 4.350 0.002 0.000 0.292 319 T C -0.486 174.319 174.700 0.176 0.000 1.055 319 T CA -0.716 61.495 62.100 0.185 0.000 1.009 319 T CB 2.038 71.031 68.868 0.208 0.000 1.118 319 T HN 0.646 nan 8.240 nan 0.000 0.497 320 T N -0.088 114.575 114.554 0.183 0.000 2.754 320 T HA 0.796 5.147 4.350 0.002 0.000 0.296 320 T C -1.427 173.407 174.700 0.222 0.000 1.205 320 T CA -0.192 62.012 62.100 0.173 0.000 1.009 320 T CB 1.370 70.328 68.868 0.149 0.000 1.368 320 T HN 1.417 nan 8.240 nan 0.000 0.509 321 S N 0.251 116.077 115.700 0.210 0.000 2.607 321 S HA 0.829 5.300 4.470 0.002 0.000 0.273 321 S C -1.150 173.592 174.600 0.237 0.000 1.148 321 S CA -0.672 57.671 58.200 0.238 0.000 0.833 321 S CB 1.626 64.900 63.200 0.123 0.000 1.130 321 S HN 0.919 nan 8.310 nan 0.000 0.470 322 S N 0.058 115.928 115.700 0.282 0.000 2.562 322 S HA 0.428 4.899 4.470 0.002 0.000 0.274 322 S C -1.105 173.602 174.600 0.179 0.000 1.160 322 S CA -0.461 57.866 58.200 0.212 0.000 0.933 322 S CB 0.696 64.017 63.200 0.202 0.000 1.100 322 S HN 0.934 nan 8.310 nan 0.000 0.468 323 E N 2.879 123.142 120.200 0.106 0.000 2.199 323 E HA -0.245 4.106 4.350 0.002 0.000 0.208 323 E C -0.207 176.429 176.600 0.059 0.000 1.310 323 E CA 0.619 57.064 56.400 0.076 0.000 0.709 323 E CB -1.276 28.470 29.700 0.077 0.000 1.127 323 E HN 0.737 nan 8.360 nan 0.000 0.354 324 N N -0.958 117.771 118.700 0.047 0.000 2.800 324 N HA -0.200 4.541 4.740 0.002 0.000 0.250 324 N C -0.529 174.972 175.510 -0.016 0.000 1.078 324 N CA 1.497 54.557 53.050 0.017 0.000 0.804 324 N CB -0.510 37.983 38.487 0.010 0.000 1.135 324 N HN 0.392 nan 8.380 nan 0.000 0.565 325 R N 0.504 120.992 120.500 -0.020 0.000 2.637 325 R HA 0.374 4.715 4.340 0.002 0.000 0.291 325 R C -0.224 175.915 176.300 -0.269 0.000 0.963 325 R CA -0.574 55.425 56.100 -0.169 0.000 0.901 325 R CB 1.893 32.067 30.300 -0.211 0.000 1.160 325 R HN 0.205 nan 8.270 nan 0.000 0.457 326 E N 2.199 122.177 120.200 -0.370 0.000 2.204 326 E HA 0.285 4.636 4.350 0.002 0.000 0.276 326 E C -1.362 174.947 176.600 -0.486 0.000 0.974 326 E CA -0.430 55.806 56.400 -0.273 0.000 0.815 326 E CB 0.881 30.485 29.700 -0.159 0.000 1.119 326 E HN 0.372 nan 8.360 nan 0.000 0.393 327 Y N 1.200 121.537 120.300 0.063 0.000 2.536 327 Y HA 0.439 4.989 4.550 0.000 0.000 0.347 327 Y C -0.447 175.507 175.900 0.090 0.000 1.000 327 Y CA -0.913 57.248 58.100 0.101 0.000 1.051 327 Y CB 1.685 40.207 38.460 0.103 0.000 1.259 327 Y HN 0.460 nan 8.280 nan 0.000 0.468 328 C N 3.260 122.706 119.300 0.243 0.000 2.351 328 C HA 0.550 5.011 4.460 0.002 0.000 0.326 328 C C 0.217 175.155 174.990 -0.087 0.000 1.272 328 C CA -1.037 57.965 59.018 -0.028 0.000 1.650 328 C CB -0.172 27.273 27.740 -0.492 0.000 2.257 328 C HN 0.613 nan 8.230 nan 0.000 0.505 329 I N 4.015 124.503 120.570 -0.136 0.000 2.556 329 I HA 0.101 4.272 4.170 0.002 0.000 0.284 329 I C 0.843 176.745 176.117 -0.358 0.000 1.114 329 I CA 0.144 61.248 61.300 -0.327 0.000 1.418 329 I CB 0.639 38.400 38.000 -0.399 0.000 1.394 329 I HN 0.689 nan 8.210 nan 0.000 0.552 330 K N 8.756 128.966 120.400 -0.316 0.000 2.451 330 K HA 0.140 4.461 4.320 0.002 0.000 0.280 330 K C -2.202 174.284 176.600 -0.189 0.000 1.020 330 K CA -0.913 55.240 56.287 -0.223 0.000 1.008 330 K CB 0.699 33.275 32.500 0.127 0.000 0.917 330 K HN 0.331 nan 8.250 nan 0.000 0.478 331 P HA 0.086 nan 4.420 nan 0.000 0.264 331 P C -0.364 176.986 177.300 0.083 0.000 1.259 331 P CA 0.393 63.499 63.100 0.009 0.000 0.841 331 P CB 0.590 32.388 31.700 0.162 0.000 1.232 332 M N -0.870 118.775 119.600 0.074 0.000 2.578 332 M HA 0.303 4.784 4.480 0.002 0.000 0.276 332 M C 0.244 176.611 176.300 0.112 0.000 1.245 332 M CA -0.636 54.747 55.300 0.138 0.000 0.871 332 M CB 2.285 34.992 32.600 0.179 0.000 1.722 332 M HN -0.378 nan 8.290 nan 0.000 0.473 333 N N -0.060 118.655 118.700 0.024 0.000 2.325 333 N HA 0.044 4.785 4.740 0.002 0.000 0.182 333 N C 1.311 176.504 175.510 -0.528 0.000 1.088 333 N CA 0.540 53.478 53.050 -0.188 0.000 0.879 333 N CB 0.045 38.402 38.487 -0.216 0.000 0.983 333 N HN 0.747 nan 8.380 nan 0.000 0.471 334 C N 1.465 120.467 119.300 -0.496 0.000 2.393 334 C HA -0.053 4.408 4.460 0.002 0.000 0.276 334 C C -0.127 174.567 174.990 -0.494 0.000 1.215 334 C CA 0.532 59.007 59.018 -0.905 0.000 1.743 334 C CB -1.974 25.309 27.740 -0.761 0.000 2.044 334 C HN 0.267 nan 8.230 nan 0.000 0.464 335 P HA -0.005 nan 4.420 nan 0.000 0.216 335 P C 1.823 178.995 177.300 -0.213 0.000 1.150 335 P CA 2.538 65.445 63.100 -0.322 0.000 0.837 335 P CB -0.472 30.861 31.700 -0.613 0.000 0.786 336 G N -1.330 107.364 108.800 -0.177 0.000 2.408 336 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 336 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 336 G C 1.277 176.248 174.900 0.118 0.000 1.150 336 G CA 0.678 45.761 45.100 -0.028 0.000 0.776 336 G HN 0.376 nan 8.290 nan 0.000 0.542 337 H N -0.561 118.503 119.070 -0.010 0.000 2.389 337 H HA -0.030 4.526 4.556 0.001 0.000 0.299 337 H C 2.729 178.159 175.328 0.170 0.000 1.081 337 H CA 0.659 56.765 56.048 0.096 0.000 1.345 337 H CB 0.255 30.082 29.762 0.107 0.000 1.393 337 H HN 0.229 nan 8.280 nan 0.000 0.520 338 V N 1.161 121.219 119.914 0.241 0.000 2.407 338 V HA -0.236 3.885 4.120 0.002 0.000 0.248 338 V C 2.224 178.397 176.094 0.132 0.000 1.055 338 V CA 1.398 63.823 62.300 0.209 0.000 1.049 338 V CB -0.326 31.559 31.823 0.103 0.000 0.662 338 V HN 0.439 nan 8.190 nan 0.000 0.455 339 Q N -0.302 119.541 119.800 0.071 0.000 2.124 339 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 339 Q C 2.192 178.220 176.000 0.047 0.000 0.977 339 Q CA 1.704 57.531 55.803 0.040 0.000 0.850 339 Q CB -0.391 28.352 28.738 0.010 0.000 0.901 339 Q HN 0.603 nan 8.270 nan 0.000 0.429 340 I N -0.309 120.305 120.570 0.072 0.000 2.286 340 I HA -0.222 3.949 4.170 0.002 0.000 0.245 340 I C 2.128 178.230 176.117 -0.025 0.000 1.104 340 I CA 0.719 62.038 61.300 0.031 0.000 1.397 340 I CB -0.297 37.735 38.000 0.053 0.000 1.072 340 I HN 0.039 nan 8.210 nan 0.000 0.417 341 F N 2.064 121.894 119.950 -0.199 0.000 2.161 341 F HA -0.252 4.275 4.527 0.001 0.000 0.300 341 F C 2.032 177.690 175.800 -0.237 0.000 1.089 341 F CA 1.887 59.662 58.000 -0.375 0.000 1.282 341 F CB -0.547 37.961 39.000 -0.820 0.000 1.010 341 F HN 0.085 nan 8.300 nan 0.000 0.485 342 N N -0.485 118.224 118.700 0.016 0.000 2.573 342 N HA -0.109 4.632 4.740 0.002 0.000 0.187 342 N C -0.143 175.308 175.510 -0.099 0.000 1.107 342 N CA -0.051 52.991 53.050 -0.013 0.000 0.918 342 N CB -0.046 38.476 38.487 0.057 0.000 0.966 342 N HN 0.277 nan 8.380 nan 0.000 0.448 343 Q N 0.924 120.648 119.800 -0.127 0.000 2.337 343 Q HA 0.299 4.640 4.340 0.002 0.000 0.255 343 Q C 0.282 176.184 176.000 -0.163 0.000 0.997 343 Q CA 0.072 55.808 55.803 -0.112 0.000 0.925 343 Q CB 1.092 29.782 28.738 -0.080 0.000 1.212 343 Q HN 0.341 nan 8.270 nan 0.000 0.436 344 G N 1.623 110.341 108.800 -0.137 0.000 2.895 344 G HA2 -0.187 3.774 3.960 0.002 0.000 0.686 344 G HA3 -0.187 3.774 3.960 0.002 0.000 0.686 344 G C -0.966 173.826 174.900 -0.180 0.000 1.108 344 G CA -0.876 44.137 45.100 -0.145 0.000 0.761 344 G HN 0.518 nan 8.290 nan 0.000 0.611 345 L N 1.711 122.856 121.223 -0.130 0.000 2.490 345 L HA 0.611 4.952 4.340 0.002 0.000 0.274 345 L C 0.307 177.084 176.870 -0.155 0.000 1.201 345 L CA -0.079 54.692 54.840 -0.115 0.000 0.869 345 L CB 0.395 42.414 42.059 -0.066 0.000 1.123 345 L HN 0.552 nan 8.230 nan 0.000 0.484 346 K N 3.557 123.867 120.400 -0.150 0.000 2.207 346 K HA 0.500 4.821 4.320 0.002 0.000 0.255 346 K C -0.625 175.991 176.600 0.027 0.000 0.941 346 K CA -0.463 55.731 56.287 -0.154 0.000 0.825 346 K CB 1.771 34.080 32.500 -0.320 0.000 1.119 346 K HN 0.763 nan 8.250 nan 0.000 0.430 347 S N 0.769 116.470 115.700 0.002 0.000 2.689 347 S HA 0.280 4.751 4.470 0.002 0.000 0.306 347 S C 1.044 175.685 174.600 0.070 0.000 1.104 347 S CA -0.663 57.575 58.200 0.064 0.000 0.973 347 S CB 0.462 63.598 63.200 -0.107 0.000 1.121 347 S HN 0.605 nan 8.310 nan 0.000 0.523 348 Y N 1.598 122.017 120.300 0.198 0.000 2.403 348 Y HA 0.131 4.681 4.550 0.001 0.000 0.291 348 Y C 1.865 177.766 175.900 0.002 0.000 1.143 348 Y CA 0.982 59.142 58.100 0.100 0.000 1.257 348 Y CB -0.460 38.111 38.460 0.186 0.000 0.984 348 Y HN 0.565 nan 8.280 nan 0.000 0.550 349 R N 0.661 120.680 120.500 -0.802 0.000 2.237 349 R HA -0.088 4.253 4.340 0.002 0.000 0.219 349 R C 0.656 176.805 176.300 -0.252 0.000 1.080 349 R CA 1.148 56.910 56.100 -0.563 0.000 0.995 349 R CB -0.212 29.738 30.300 -0.583 0.000 0.875 349 R HN 0.501 nan 8.270 nan 0.000 0.462 350 D N 0.340 120.621 120.400 -0.198 0.000 2.350 350 D HA 0.073 4.714 4.640 0.002 0.000 0.213 350 D C 0.370 176.620 176.300 -0.084 0.000 1.031 350 D CA 0.501 54.422 54.000 -0.133 0.000 0.861 350 D CB 0.415 41.129 40.800 -0.143 0.000 0.926 350 D HN 0.144 nan 8.370 nan 0.000 0.520 351 L N 1.342 122.512 121.223 -0.089 0.000 2.331 351 L HA 0.403 4.744 4.340 0.002 0.000 0.275 351 L C -2.345 174.498 176.870 -0.045 0.000 1.022 351 L CA -2.009 52.792 54.840 -0.065 0.000 0.812 351 L CB 1.283 43.253 42.059 -0.148 0.000 1.257 351 L HN -0.382 nan 8.230 nan 0.000 0.435 352 P HA 0.214 nan 4.420 nan 0.000 0.275 352 P C -1.021 176.267 177.300 -0.020 0.000 1.227 352 P CA -0.268 62.813 63.100 -0.031 0.000 0.781 352 P CB 0.867 32.534 31.700 -0.054 0.000 0.906 353 L N 4.012 125.271 121.223 0.061 0.000 2.294 353 L HA 0.418 4.759 4.340 0.002 0.000 0.283 353 L C -0.199 176.736 176.870 0.109 0.000 1.015 353 L CA -0.578 54.317 54.840 0.091 0.000 0.831 353 L CB 0.495 42.668 42.059 0.191 0.000 1.217 353 L HN 0.273 nan 8.230 nan 0.000 0.420 354 R N 6.150 126.615 120.500 -0.057 0.000 2.215 354 R HA 0.399 4.740 4.340 0.002 0.000 0.336 354 R C -0.709 175.609 176.300 0.029 0.000 0.996 354 R CA -0.377 55.618 56.100 -0.175 0.000 0.847 354 R CB 1.586 31.401 30.300 -0.808 0.000 1.127 354 R HN 0.612 nan 8.270 nan 0.000 0.465 355 M N 3.060 122.746 119.600 0.144 0.000 2.044 355 M HA 0.416 4.897 4.480 0.002 0.000 0.333 355 M C -1.102 175.206 176.300 0.012 0.000 1.004 355 M CA -0.370 54.972 55.300 0.071 0.000 0.954 355 M CB 1.334 33.963 32.600 0.048 0.000 1.468 355 M HN 0.728 nan 8.290 nan 0.000 0.414 356 A N 4.247 127.077 122.820 0.016 0.000 2.294 356 A HA 0.802 5.123 4.320 0.002 0.000 0.330 356 A C -0.897 176.608 177.584 -0.132 0.000 1.133 356 A CA -0.447 51.533 52.037 -0.096 0.000 0.836 356 A CB 1.221 20.069 19.000 -0.253 0.000 1.190 356 A HN 0.849 nan 8.150 nan 0.000 0.492 357 E N 0.258 120.387 120.200 -0.120 0.000 2.363 357 E HA 0.451 4.802 4.350 0.002 0.000 0.281 357 E C -2.018 174.482 176.600 -0.167 0.000 0.953 357 E CA -0.526 55.855 56.400 -0.032 0.000 0.778 357 E CB 1.052 30.939 29.700 0.311 0.000 1.220 357 E HN 0.422 nan 8.360 nan 0.000 0.431 358 F N 2.211 122.234 119.950 0.121 0.000 2.406 358 F HA 0.388 4.916 4.527 0.001 0.000 0.358 358 F C 0.846 176.743 175.800 0.163 0.000 1.161 358 F CA -0.076 57.994 58.000 0.118 0.000 1.185 358 F CB 1.336 40.409 39.000 0.122 0.000 1.421 358 F HN 0.436 nan 8.300 nan 0.000 0.576 359 G N 1.440 110.391 108.800 0.252 0.000 2.319 359 G HA2 0.355 4.316 3.960 0.002 0.000 0.308 359 G HA3 0.355 4.316 3.960 0.002 0.000 0.308 359 G C -0.421 174.589 174.900 0.183 0.000 1.117 359 G CA -0.552 44.678 45.100 0.217 0.000 0.903 359 G HN 0.420 nan 8.290 nan 0.000 0.436 360 S N 0.773 116.591 115.700 0.197 0.000 2.455 360 S HA 0.300 4.771 4.470 0.002 0.000 0.278 360 S C 0.115 174.716 174.600 0.000 0.000 1.216 360 S CA -0.337 57.943 58.200 0.133 0.000 1.055 360 S CB 0.350 63.718 63.200 0.279 0.000 0.939 360 S HN 0.638 nan 8.310 nan 0.000 0.494 361 C N 4.001 123.080 119.300 -0.369 0.000 2.493 361 C HA 0.570 5.031 4.460 0.002 0.000 0.326 361 C C -0.054 174.446 174.990 -0.817 0.000 1.200 361 C CA -0.877 57.835 59.018 -0.510 0.000 1.739 361 C CB 0.693 28.032 27.740 -0.670 0.000 2.300 361 C HN 0.785 nan 8.230 nan 0.000 0.500 362 H N 1.599 120.522 119.070 -0.245 0.000 2.589 362 H HA 0.512 5.069 4.556 0.002 0.000 0.351 362 H C -0.676 174.765 175.328 0.189 0.000 1.074 362 H CA -0.370 55.667 56.048 -0.018 0.000 1.203 362 H CB 1.665 31.419 29.762 -0.013 0.000 1.558 362 H HN 0.565 nan 8.280 nan 0.000 0.522 363 R N 1.969 122.708 120.500 0.398 0.000 2.575 363 R HA 0.118 4.459 4.340 0.002 0.000 0.293 363 R C -0.208 176.209 176.300 0.196 0.000 0.983 363 R CA -0.910 55.359 56.100 0.283 0.000 0.887 363 R CB 1.772 32.278 30.300 0.343 0.000 1.184 363 R HN 0.401 nan 8.270 nan 0.000 0.445 364 N N 2.932 121.458 118.700 -0.290 0.000 3.103 364 N HA -0.031 4.710 4.740 0.002 0.000 0.305 364 N C -0.609 174.805 175.510 -0.160 0.000 1.232 364 N CA 0.199 52.954 53.050 -0.491 0.000 1.190 364 N CB 0.309 38.192 38.487 -1.007 0.000 1.461 364 N HN 0.392 nan 8.380 nan 0.000 0.538 365 E N 1.112 121.324 120.200 0.020 0.000 2.392 365 E HA 0.130 4.481 4.350 0.002 0.000 0.264 365 E C -2.165 174.450 176.600 0.024 0.000 1.024 365 E CA -1.632 54.787 56.400 0.032 0.000 0.903 365 E CB 0.056 29.818 29.700 0.103 0.000 0.963 365 E HN 0.374 nan 8.360 nan 0.000 0.432 366 P HA -0.067 nan 4.420 nan 0.000 0.264 366 P C 0.850 178.176 177.300 0.043 0.000 1.193 366 P CA 0.341 63.446 63.100 0.007 0.000 0.763 366 P CB 0.510 32.207 31.700 -0.006 0.000 0.810 367 S N 2.434 118.164 115.700 0.050 0.000 2.402 367 S HA -0.164 4.307 4.470 0.002 0.000 0.233 367 S C 2.087 176.728 174.600 0.068 0.000 1.030 367 S CA 1.396 59.638 58.200 0.069 0.000 1.003 367 S CB -1.418 61.821 63.200 0.065 0.000 0.813 367 S HN 0.552 nan 8.310 nan 0.000 0.477 368 G N 1.168 109.999 108.800 0.052 0.000 2.598 368 G HA2 0.013 3.974 3.960 0.002 0.000 0.215 368 G HA3 0.013 3.974 3.960 0.002 0.000 0.215 368 G C 1.455 176.394 174.900 0.065 0.000 1.131 368 G CA 0.723 45.855 45.100 0.052 0.000 0.785 368 G HN 0.784 nan 8.290 nan 0.000 0.539 369 S N -0.463 115.281 115.700 0.073 0.000 2.535 369 S HA 0.332 4.803 4.470 0.002 0.000 0.214 369 S C 0.864 175.553 174.600 0.149 0.000 0.980 369 S CA -0.574 57.681 58.200 0.092 0.000 0.907 369 S CB -0.064 63.177 63.200 0.068 0.000 0.790 369 S HN 0.139 nan 8.310 nan 0.000 0.510 370 L N 2.467 123.776 121.223 0.143 0.000 2.485 370 L HA 0.345 4.685 4.340 0.002 0.000 0.275 370 L C 0.074 177.085 176.870 0.235 0.000 1.207 370 L CA 0.103 55.042 54.840 0.166 0.000 0.855 370 L CB 0.056 42.191 42.059 0.127 0.000 1.114 370 L HN 0.426 nan 8.230 nan 0.000 0.485 371 H N 1.973 121.106 119.070 0.105 0.000 3.277 371 H HA 0.395 4.952 4.556 0.001 0.000 0.329 371 H C 0.286 175.659 175.328 0.075 0.000 1.034 371 H CA 0.251 56.365 56.048 0.111 0.000 1.530 371 H CB 0.894 30.776 29.762 0.200 0.000 1.837 371 H HN 0.730 nan 8.280 nan 0.000 0.493 372 G N 2.888 111.528 108.800 -0.266 0.000 2.661 372 G HA2 -0.378 3.583 3.960 0.002 0.000 0.327 372 G HA3 -0.378 3.583 3.960 0.002 0.000 0.327 372 G C 0.891 175.771 174.900 -0.034 0.000 1.320 372 G CA 0.739 45.768 45.100 -0.118 0.000 0.997 372 G HN 0.623 nan 8.290 nan 0.000 0.543 373 L N 0.606 121.845 121.223 0.025 0.000 2.509 373 L HA 0.127 4.468 4.340 0.002 0.000 0.222 373 L C 3.080 179.777 176.870 -0.289 0.000 1.123 373 L CA 0.390 55.088 54.840 -0.238 0.000 0.856 373 L CB -0.290 41.547 42.059 -0.369 0.000 0.985 373 L HN 0.404 nan 8.230 nan 0.000 0.456 374 M N -0.308 119.049 119.600 -0.404 0.000 2.132 374 M HA -0.078 4.403 4.480 0.002 0.000 0.263 374 M C 1.220 177.271 176.300 -0.415 0.000 1.065 374 M CA 1.364 56.236 55.300 -0.713 0.000 1.122 374 M CB -0.831 30.916 32.600 -1.422 0.000 1.365 374 M HN 0.077 nan 8.290 nan 0.000 0.411 375 R N 1.127 121.548 120.500 -0.132 0.000 2.468 375 R HA 0.517 4.858 4.340 0.002 0.000 0.302 375 R C -1.289 175.047 176.300 0.061 0.000 1.041 375 R CA -0.280 55.840 56.100 0.033 0.000 0.899 375 R CB 1.258 31.688 30.300 0.217 0.000 1.167 375 R HN 0.071 nan 8.270 nan 0.000 0.483 376 V N 0.891 120.844 119.914 0.065 0.000 3.181 376 V HA 0.581 4.702 4.120 0.002 0.000 0.314 376 V C 0.617 176.873 176.094 0.269 0.000 1.173 376 V CA -0.972 61.416 62.300 0.147 0.000 1.052 376 V CB 2.214 34.121 31.823 0.140 0.000 1.123 376 V HN 0.739 nan 8.190 nan 0.000 0.454 377 R N 0.322 120.990 120.500 0.279 0.000 2.237 377 R HA 0.390 4.731 4.340 0.002 0.000 0.195 377 R C 0.741 177.220 176.300 0.300 0.000 0.956 377 R CA 0.733 57.047 56.100 0.357 0.000 1.029 377 R CB 0.815 31.337 30.300 0.370 0.000 0.972 377 R HN 0.936 nan 8.270 nan 0.000 0.493 378 G N 1.199 110.105 108.800 0.175 0.000 2.626 378 G HA2 0.522 4.483 3.960 0.002 0.000 0.304 378 G HA3 0.522 4.483 3.960 0.002 0.000 0.304 378 G C -0.876 174.046 174.900 0.038 0.000 1.385 378 G CA -0.442 44.512 45.100 -0.243 0.000 0.957 378 G HN 0.107 nan 8.290 nan 0.000 0.504 379 F N -0.712 119.190 119.950 -0.080 0.000 2.662 379 F HA 0.819 5.347 4.527 0.002 0.000 0.312 379 F C -0.522 175.367 175.800 0.148 0.000 1.113 379 F CA -1.390 56.670 58.000 0.101 0.000 0.951 379 F CB 1.402 40.462 39.000 0.101 0.000 1.344 379 F HN 0.281 nan 8.300 nan 0.000 0.462 380 T N 1.591 116.409 114.554 0.440 0.000 2.770 380 T HA 0.390 4.741 4.350 0.002 0.000 0.283 380 T C -0.730 174.185 174.700 0.358 0.000 0.988 380 T CA -0.547 61.774 62.100 0.367 0.000 0.957 380 T CB 1.229 70.406 68.868 0.515 0.000 0.930 380 T HN 0.578 nan 8.240 nan 0.000 0.443 381 Q N 2.215 122.205 119.800 0.317 0.000 2.230 381 Q HA 0.261 4.601 4.340 0.002 0.000 0.253 381 Q C -0.169 175.929 176.000 0.162 0.000 0.919 381 Q CA -0.888 55.067 55.803 0.253 0.000 0.908 381 Q CB 1.085 29.976 28.738 0.255 0.000 1.245 381 Q HN 0.656 nan 8.270 nan 0.000 0.437 382 D N 1.520 121.959 120.400 0.065 0.000 2.631 382 D HA 0.066 4.707 4.640 0.002 0.000 0.227 382 D C -0.769 175.429 176.300 -0.170 0.000 1.146 382 D CA -0.249 53.699 54.000 -0.086 0.000 1.009 382 D CB 0.226 40.985 40.800 -0.068 0.000 1.057 382 D HN 0.265 nan 8.370 nan 0.000 0.509 383 D N 0.642 120.967 120.400 -0.124 0.000 2.294 383 D HA 0.662 5.303 4.640 0.002 0.000 0.250 383 D C -0.902 175.323 176.300 -0.126 0.000 1.058 383 D CA -0.509 53.441 54.000 -0.084 0.000 0.950 383 D CB 1.624 42.459 40.800 0.059 0.000 1.158 383 D HN 0.466 nan 8.370 nan 0.000 0.453 384 A N 1.572 124.278 122.820 -0.189 0.000 2.599 384 A HA 0.557 4.878 4.320 0.002 0.000 0.294 384 A C -1.737 175.565 177.584 -0.471 0.000 1.055 384 A CA -0.668 51.294 52.037 -0.126 0.000 0.683 384 A CB 0.926 19.911 19.000 -0.026 0.000 1.278 384 A HN 0.686 nan 8.150 nan 0.000 0.412 385 H N 0.136 119.234 119.070 0.045 0.000 2.609 385 H HA 0.638 5.196 4.556 0.002 0.000 0.344 385 H C -0.840 174.336 175.328 -0.254 0.000 1.040 385 H CA -0.259 55.657 56.048 -0.220 0.000 1.216 385 H CB 1.577 31.121 29.762 -0.363 0.000 1.529 385 H HN 0.552 nan 8.280 nan 0.000 0.519 386 I N 3.937 124.346 120.570 -0.269 0.000 2.339 386 I HA 0.209 4.380 4.170 0.002 0.000 0.290 386 I C -0.724 175.198 176.117 -0.326 0.000 0.994 386 I CA -0.508 60.679 61.300 -0.188 0.000 1.191 386 I CB 0.650 38.570 38.000 -0.133 0.000 1.343 386 I HN 0.378 nan 8.210 nan 0.000 0.458 387 F N 6.220 126.100 119.950 -0.117 0.000 2.410 387 F HA 0.525 5.053 4.527 0.002 0.000 0.349 387 F C 0.576 176.292 175.800 -0.139 0.000 1.117 387 F CA -0.491 57.394 58.000 -0.193 0.000 1.104 387 F CB 1.145 39.933 39.000 -0.353 0.000 1.122 387 F HN 0.550 nan 8.300 nan 0.000 0.483 388 C N -0.035 119.267 119.300 0.002 0.000 3.336 388 C HA 0.862 5.323 4.460 0.002 0.000 0.339 388 C C 0.000 174.972 174.990 -0.031 0.000 1.468 388 C CA -0.754 58.243 59.018 -0.034 0.000 1.287 388 C CB 1.251 28.979 27.740 -0.020 0.000 1.682 388 C HN 0.949 nan 8.230 nan 0.000 0.451 389 T N -0.691 113.850 114.554 -0.023 0.000 2.902 389 T HA 0.429 4.780 4.350 0.002 0.000 0.280 389 T C 1.039 175.777 174.700 0.063 0.000 0.992 389 T CA 0.318 62.449 62.100 0.052 0.000 1.015 389 T CB 0.933 69.845 68.868 0.074 0.000 1.044 389 T HN 0.881 nan 8.240 nan 0.000 0.520 390 E N 0.822 121.060 120.200 0.064 0.000 2.110 390 E HA -0.154 4.197 4.350 0.002 0.000 0.193 390 E C 2.232 178.855 176.600 0.039 0.000 0.988 390 E CA 1.825 58.246 56.400 0.035 0.000 0.804 390 E CB -1.344 28.338 29.700 -0.030 0.000 0.745 390 E HN 0.964 nan 8.360 nan 0.000 0.458 391 E N 1.857 122.078 120.200 0.035 0.000 2.268 391 E HA -0.150 4.201 4.350 0.002 0.000 0.195 391 E C 1.851 178.469 176.600 0.029 0.000 0.995 391 E CA 1.222 57.639 56.400 0.028 0.000 0.836 391 E CB -0.723 28.992 29.700 0.024 0.000 0.763 391 E HN 0.534 nan 8.360 nan 0.000 0.491 392 Q N -0.964 118.855 119.800 0.031 0.000 2.392 392 Q HA 0.292 4.633 4.340 0.002 0.000 0.203 392 Q C 2.106 178.121 176.000 0.025 0.000 0.917 392 Q CA 0.131 55.947 55.803 0.022 0.000 0.939 392 Q CB 0.118 28.863 28.738 0.010 0.000 1.063 392 Q HN 0.589 nan 8.270 nan 0.000 0.516 393 I N 0.865 121.461 120.570 0.043 0.000 2.118 393 I HA -0.370 3.800 4.170 0.002 0.000 0.241 393 I C 2.609 178.747 176.117 0.035 0.000 1.070 393 I CA 1.487 62.818 61.300 0.051 0.000 1.327 393 I CB -0.285 37.773 38.000 0.097 0.000 1.034 393 I HN 0.212 nan 8.210 nan 0.000 0.405 394 R N 1.094 121.615 120.500 0.036 0.000 2.094 394 R HA -0.235 4.106 4.340 0.002 0.000 0.239 394 R C 1.957 178.272 176.300 0.025 0.000 1.137 394 R CA 2.390 58.508 56.100 0.030 0.000 0.943 394 R CB -0.285 30.032 30.300 0.029 0.000 0.850 394 R HN 0.305 nan 8.270 nan 0.000 0.433 395 D N 0.100 120.512 120.400 0.021 0.000 2.144 395 D HA -0.138 4.503 4.640 0.002 0.000 0.199 395 D C 1.882 178.193 176.300 0.018 0.000 0.984 395 D CA 1.027 55.037 54.000 0.017 0.000 0.834 395 D CB -0.115 40.690 40.800 0.009 0.000 0.955 395 D HN 0.319 nan 8.370 nan 0.000 0.465 396 E N 0.355 120.561 120.200 0.011 0.000 2.107 396 E HA -0.059 4.292 4.350 0.002 0.000 0.191 396 E C 2.446 179.057 176.600 0.018 0.000 0.982 396 E CA 0.210 56.612 56.400 0.004 0.000 0.809 396 E CB -0.210 29.480 29.700 -0.017 0.000 0.756 396 E HN 0.159 nan 8.360 nan 0.000 0.459 397 V N 2.439 122.364 119.914 0.019 0.000 2.358 397 V HA -0.218 3.903 4.120 0.002 0.000 0.246 397 V C 1.927 178.049 176.094 0.047 0.000 1.047 397 V CA 1.516 63.830 62.300 0.024 0.000 1.035 397 V CB -0.529 31.300 31.823 0.011 0.000 0.658 397 V HN 0.179 nan 8.190 nan 0.000 0.452 398 N N 1.082 119.811 118.700 0.048 0.000 2.149 398 N HA -0.129 4.612 4.740 0.002 0.000 0.188 398 N C 1.906 177.467 175.510 0.086 0.000 1.019 398 N CA 1.661 54.750 53.050 0.065 0.000 0.857 398 N CB -0.762 37.756 38.487 0.051 0.000 0.997 398 N HN 0.517 nan 8.380 nan 0.000 0.426 399 G N 0.170 109.021 108.800 0.086 0.000 2.418 399 G HA2 -0.232 3.729 3.960 0.002 0.000 0.217 399 G HA3 -0.232 3.729 3.960 0.002 0.000 0.217 399 G C 1.877 176.864 174.900 0.146 0.000 1.158 399 G CA 0.938 46.124 45.100 0.144 0.000 0.771 399 G HN 0.363 nan 8.290 nan 0.000 0.545 400 C N 0.274 119.621 119.300 0.078 0.000 2.446 400 C HA 0.083 4.544 4.460 0.002 0.000 0.277 400 C C 2.838 177.800 174.990 -0.046 0.000 1.275 400 C CA 0.376 59.399 59.018 0.010 0.000 1.727 400 C CB -0.918 26.829 27.740 0.012 0.000 2.010 400 C HN 0.472 nan 8.230 nan 0.000 0.486 401 I N 0.449 121.044 120.570 0.043 0.000 2.226 401 I HA -0.198 3.972 4.170 0.002 0.000 0.245 401 I C 2.783 178.959 176.117 0.099 0.000 1.100 401 I CA 1.470 62.824 61.300 0.090 0.000 1.374 401 I CB -0.530 37.608 38.000 0.231 0.000 1.057 401 I HN 0.328 nan 8.210 nan 0.000 0.413 402 R N 0.199 120.778 120.500 0.132 0.000 2.096 402 R HA -0.177 4.164 4.340 0.002 0.000 0.235 402 R C 2.271 178.630 176.300 0.099 0.000 1.127 402 R CA 1.159 57.361 56.100 0.170 0.000 0.968 402 R CB -0.486 29.928 30.300 0.189 0.000 0.861 402 R HN 0.246 nan 8.270 nan 0.000 0.440 403 L N 0.791 121.989 121.223 -0.041 0.000 2.083 403 L HA -0.126 4.215 4.340 0.002 0.000 0.209 403 L C 2.046 178.691 176.870 -0.375 0.000 1.083 403 L CA 1.479 56.107 54.840 -0.354 0.000 0.752 403 L CB -0.276 41.417 42.059 -0.609 0.000 0.899 403 L HN -0.115 nan 8.230 nan 0.000 0.433 404 V N -0.980 118.641 119.914 -0.488 0.000 2.261 404 V HA -0.328 3.793 4.120 0.002 0.000 0.246 404 V C 2.281 177.901 176.094 -0.790 0.000 1.047 404 V CA 2.066 63.829 62.300 -0.895 0.000 1.015 404 V CB -0.834 30.078 31.823 -1.518 0.000 0.642 404 V HN 0.434 nan 8.190 nan 0.000 0.446 405 Y N 0.189 120.285 120.300 -0.341 0.000 2.293 405 Y HA -0.177 4.374 4.550 0.002 0.000 0.291 405 Y C 2.457 178.383 175.900 0.043 0.000 1.137 405 Y CA 1.595 59.647 58.100 -0.081 0.000 1.202 405 Y CB -0.447 38.012 38.460 -0.002 0.000 0.990 405 Y HN 0.324 nan 8.280 nan 0.000 0.537 406 D N 0.182 120.662 120.400 0.135 0.000 2.087 406 D HA -0.203 4.437 4.640 0.002 0.000 0.192 406 D C 2.073 178.472 176.300 0.165 0.000 0.993 406 D CA 1.724 55.807 54.000 0.138 0.000 0.828 406 D CB -0.197 40.669 40.800 0.110 0.000 0.968 406 D HN 0.259 nan 8.370 nan 0.000 0.448 407 M N -0.834 118.832 119.600 0.109 0.000 2.117 407 M HA -0.180 4.301 4.480 0.002 0.000 0.262 407 M C 2.176 178.883 176.300 0.679 0.000 1.065 407 M CA 0.972 56.472 55.300 0.333 0.000 1.114 407 M CB -0.359 32.324 32.600 0.137 0.000 1.361 407 M HN 0.109 nan 8.290 nan 0.000 0.408 408 Y N 0.589 121.109 120.300 0.367 0.000 2.274 408 Y HA -0.165 4.386 4.550 0.001 0.000 0.290 408 Y C 3.031 179.147 175.900 0.360 0.000 1.145 408 Y CA 1.248 59.684 58.100 0.559 0.000 1.203 408 Y CB -1.470 37.284 38.460 0.491 0.000 0.984 408 Y HN 0.396 nan 8.280 nan 0.000 0.533 409 S N -1.494 114.448 115.700 0.404 0.000 2.419 409 S HA -0.191 4.280 4.470 0.002 0.000 0.235 409 S C 1.959 176.602 174.600 0.072 0.000 1.019 409 S CA 1.683 60.022 58.200 0.232 0.000 0.982 409 S CB -0.983 62.333 63.200 0.194 0.000 0.789 409 S HN 0.408 nan 8.310 nan 0.000 0.490 410 T N 1.395 115.932 114.554 -0.029 0.000 2.833 410 T HA 0.062 4.412 4.350 0.002 0.000 0.269 410 T C 0.844 175.276 174.700 -0.447 0.000 1.054 410 T CA 1.353 63.243 62.100 -0.349 0.000 1.135 410 T CB -0.470 67.989 68.868 -0.681 0.000 0.869 410 T HN 0.580 nan 8.240 nan 0.000 0.466 411 F N 0.460 120.365 119.950 -0.074 0.000 2.776 411 F HA 0.370 4.898 4.527 0.001 0.000 0.300 411 F C 1.862 177.483 175.800 -0.299 0.000 1.116 411 F CA -0.193 57.664 58.000 -0.237 0.000 1.375 411 F CB -0.458 38.028 39.000 -0.856 0.000 1.109 411 F HN 0.213 nan 8.300 nan 0.000 0.585 412 G N 0.586 109.354 108.800 -0.053 0.000 2.221 412 G HA2 -0.320 3.641 3.960 0.002 0.000 0.265 412 G HA3 -0.320 3.641 3.960 0.002 0.000 0.265 412 G C -0.063 174.891 174.900 0.090 0.000 1.041 412 G CA -0.516 44.612 45.100 0.047 0.000 0.807 412 G HN 0.122 nan 8.290 nan 0.000 0.502 413 F N 1.161 121.232 119.950 0.201 0.000 2.533 413 F HA 0.229 4.756 4.527 0.001 0.000 0.378 413 F C 1.922 177.809 175.800 0.145 0.000 1.070 413 F CA -0.417 57.660 58.000 0.128 0.000 1.172 413 F CB 0.686 39.763 39.000 0.127 0.000 1.085 413 F HN 0.439 nan 8.300 nan 0.000 0.552 414 E N 2.065 122.443 120.200 0.297 0.000 2.299 414 E HA -0.102 4.249 4.350 0.002 0.000 0.193 414 E C 0.205 176.911 176.600 0.175 0.000 0.998 414 E CA 0.529 57.045 56.400 0.194 0.000 0.851 414 E CB 0.264 30.037 29.700 0.123 0.000 0.795 414 E HN 0.516 nan 8.360 nan 0.000 0.492 415 K N 1.090 121.597 120.400 0.178 0.000 2.559 415 K HA 0.433 4.754 4.320 0.002 0.000 0.249 415 K C -1.483 175.242 176.600 0.208 0.000 0.958 415 K CA -0.404 55.961 56.287 0.129 0.000 0.901 415 K CB 1.034 33.532 32.500 -0.005 0.000 1.124 415 K HN -0.020 nan 8.250 nan 0.000 0.437 416 I N 4.770 125.499 120.570 0.265 0.000 2.468 416 I HA 0.246 4.417 4.170 0.002 0.000 0.284 416 I C -0.827 175.482 176.117 0.321 0.000 1.038 416 I CA -1.129 60.374 61.300 0.337 0.000 1.083 416 I CB 1.968 40.237 38.000 0.448 0.000 1.223 416 I HN 0.188 nan 8.210 nan 0.000 0.443 417 V N 7.081 127.191 119.914 0.325 0.000 2.398 417 V HA 0.414 4.535 4.120 0.002 0.000 0.286 417 V C 0.097 176.278 176.094 0.144 0.000 1.026 417 V CA -0.652 61.792 62.300 0.241 0.000 0.868 417 V CB 2.055 34.056 31.823 0.296 0.000 0.982 417 V HN 0.378 nan 8.190 nan 0.000 0.443 418 V N 5.587 125.550 119.914 0.081 0.000 2.483 418 V HA 0.563 4.684 4.120 0.002 0.000 0.295 418 V C -0.073 175.997 176.094 -0.041 0.000 1.035 418 V CA -0.824 61.422 62.300 -0.089 0.000 0.896 418 V CB 1.690 33.433 31.823 -0.134 0.000 0.986 418 V HN 0.870 nan 8.190 nan 0.000 0.447 419 K N 3.565 123.884 120.400 -0.135 0.000 2.426 419 K HA 0.693 5.014 4.320 0.002 0.000 0.251 419 K C -1.620 174.884 176.600 -0.160 0.000 0.941 419 K CA -0.951 55.297 56.287 -0.065 0.000 0.808 419 K CB 2.639 35.113 32.500 -0.043 0.000 1.265 419 K HN 0.412 nan 8.250 nan 0.000 0.432 420 L N 1.535 122.677 121.223 -0.135 0.000 2.316 420 L HA 0.362 4.702 4.340 0.002 0.000 0.280 420 L C -1.126 175.716 176.870 -0.046 0.000 1.006 420 L CA -0.027 54.675 54.840 -0.229 0.000 0.836 420 L CB 1.492 43.241 42.059 -0.516 0.000 1.221 420 L HN 0.515 nan 8.230 nan 0.000 0.418 421 S N 2.898 118.582 115.700 -0.027 0.000 2.438 421 S HA 0.585 5.056 4.470 0.002 0.000 0.293 421 S C 0.315 174.967 174.600 0.086 0.000 1.141 421 S CA -0.436 57.785 58.200 0.034 0.000 1.080 421 S CB 0.721 63.918 63.200 -0.005 0.000 0.978 421 S HN 0.804 nan 8.310 nan 0.000 0.479 422 T N 0.134 114.763 114.554 0.125 0.000 2.849 422 T HA 0.429 4.780 4.350 0.002 0.000 0.276 422 T C 0.282 174.985 174.700 0.006 0.000 0.971 422 T CA -1.253 60.933 62.100 0.143 0.000 0.949 422 T CB 0.279 69.236 68.868 0.149 0.000 1.093 422 T HN 0.699 nan 8.240 nan 0.000 0.545 423 R N 0.947 121.347 120.500 -0.167 0.000 2.486 423 R HA 0.078 4.419 4.340 0.002 0.000 0.304 423 R C -2.426 173.588 176.300 -0.477 0.000 0.913 423 R CA -0.845 54.776 56.100 -0.799 0.000 1.124 423 R CB -0.837 28.807 30.300 -1.095 0.000 0.891 423 R HN 0.451 nan 8.270 nan 0.000 0.410 424 P HA 0.077 nan 4.420 nan 0.000 0.278 424 P C -0.171 177.000 177.300 -0.216 0.000 1.266 424 P CA -0.497 62.475 63.100 -0.213 0.000 0.807 424 P CB 1.034 32.672 31.700 -0.102 0.000 1.094 425 E N 0.409 120.530 120.200 -0.132 0.000 2.118 425 E HA -0.152 4.199 4.350 0.002 0.000 0.195 425 E C 0.027 176.573 176.600 -0.090 0.000 0.992 425 E CA 1.237 57.572 56.400 -0.109 0.000 0.804 425 E CB 0.031 29.686 29.700 -0.075 0.000 0.741 425 E HN 0.376 nan 8.360 nan 0.000 0.458 426 K N 0.916 121.282 120.400 -0.058 0.000 2.316 426 K HA 0.293 4.614 4.320 0.002 0.000 0.267 426 K C -0.563 176.059 176.600 0.036 0.000 1.025 426 K CA -0.380 55.895 56.287 -0.020 0.000 0.896 426 K CB 1.453 33.942 32.500 -0.018 0.000 1.124 426 K HN 0.103 nan 8.250 nan 0.000 0.451 427 R N 2.008 122.543 120.500 0.059 0.000 2.752 427 R HA 0.553 4.894 4.340 0.002 0.000 0.271 427 R C -0.942 175.525 176.300 0.278 0.000 1.026 427 R CA -1.003 55.218 56.100 0.202 0.000 0.901 427 R CB 0.807 31.122 30.300 0.025 0.000 1.243 427 R HN 0.545 nan 8.270 nan 0.000 0.463 428 I N -1.792 119.050 120.570 0.453 0.000 2.750 428 I HA 0.897 5.068 4.170 0.002 0.000 0.308 428 I C 0.061 176.459 176.117 0.467 0.000 1.016 428 I CA -0.579 60.953 61.300 0.386 0.000 1.098 428 I CB 2.043 40.273 38.000 0.383 0.000 1.279 428 I HN 1.026 nan 8.210 nan 0.000 0.454 429 G N 2.780 111.782 108.800 0.338 0.000 2.675 429 G HA2 0.007 3.968 3.960 0.002 0.000 0.686 429 G HA3 0.007 3.968 3.960 0.002 0.000 0.686 429 G C -0.477 174.649 174.900 0.378 0.000 1.215 429 G CA -0.331 44.960 45.100 0.318 0.000 0.777 429 G HN 1.295 nan 8.290 nan 0.000 0.638 430 S N 0.229 116.099 115.700 0.284 0.000 2.614 430 S HA 0.511 4.982 4.470 0.002 0.000 0.265 430 S C 0.953 175.758 174.600 0.342 0.000 1.303 430 S CA 0.429 58.778 58.200 0.248 0.000 1.000 430 S CB 1.606 64.900 63.200 0.157 0.000 0.935 430 S HN 0.570 nan 8.310 nan 0.000 0.551 431 D N 0.518 121.056 120.400 0.229 0.000 2.178 431 D HA -0.100 4.541 4.640 0.002 0.000 0.201 431 D C 1.769 178.207 176.300 0.230 0.000 0.980 431 D CA 1.004 55.133 54.000 0.216 0.000 0.842 431 D CB -0.206 40.657 40.800 0.105 0.000 0.948 431 D HN 0.715 nan 8.370 nan 0.000 0.472 432 E N 0.299 120.603 120.200 0.173 0.000 2.051 432 E HA -0.133 4.217 4.350 0.002 0.000 0.192 432 E C 2.053 178.751 176.600 0.164 0.000 0.991 432 E CA 0.693 57.175 56.400 0.136 0.000 0.799 432 E CB -0.087 29.666 29.700 0.088 0.000 0.748 432 E HN 0.305 nan 8.360 nan 0.000 0.449 433 M N -1.299 118.413 119.600 0.187 0.000 2.159 433 M HA -0.163 4.317 4.480 0.002 0.000 0.263 433 M C 2.032 178.457 176.300 0.208 0.000 1.063 433 M CA 1.482 56.906 55.300 0.207 0.000 1.110 433 M CB -0.414 32.300 32.600 0.190 0.000 1.374 433 M HN 0.123 nan 8.290 nan 0.000 0.411 434 W N 0.991 122.376 121.300 0.142 0.000 2.388 434 W HA -0.152 4.509 4.660 0.001 0.000 0.294 434 W C 2.046 178.616 176.519 0.085 0.000 1.212 434 W CA 0.933 58.331 57.345 0.087 0.000 1.271 434 W CB -0.382 29.108 29.460 0.050 0.000 1.126 434 W HN 0.204 nan 8.180 nan 0.000 0.535 435 D N -0.433 120.147 120.400 0.299 0.000 2.104 435 D HA -0.197 4.443 4.640 0.002 0.000 0.194 435 D C 2.062 178.466 176.300 0.173 0.000 0.994 435 D CA 1.405 55.524 54.000 0.199 0.000 0.830 435 D CB -0.532 40.355 40.800 0.145 0.000 0.959 435 D HN 0.107 nan 8.370 nan 0.000 0.452 436 R N 0.438 121.047 120.500 0.182 0.000 2.073 436 R HA -0.082 4.259 4.340 0.002 0.000 0.234 436 R C 2.112 178.541 176.300 0.215 0.000 1.134 436 R CA 1.462 57.674 56.100 0.188 0.000 0.952 436 R CB -0.161 30.250 30.300 0.186 0.000 0.850 436 R HN 0.119 nan 8.270 nan 0.000 0.433 437 A N 0.945 123.890 122.820 0.209 0.000 1.898 437 A HA -0.169 4.152 4.320 0.002 0.000 0.216 437 A C 1.909 179.478 177.584 -0.025 0.000 1.181 437 A CA 1.546 53.559 52.037 -0.041 0.000 0.620 437 A CB -0.415 18.309 19.000 -0.459 0.000 0.819 437 A HN 0.489 nan 8.150 nan 0.000 0.442 438 E N -0.287 119.956 120.200 0.070 0.000 2.110 438 E HA -0.106 4.245 4.350 0.002 0.000 0.193 438 E C 2.299 178.959 176.600 0.101 0.000 0.988 438 E CA 0.918 57.387 56.400 0.115 0.000 0.804 438 E CB -0.269 29.561 29.700 0.215 0.000 0.745 438 E HN 0.622 nan 8.360 nan 0.000 0.458 439 A N 1.660 124.547 122.820 0.112 0.000 1.898 439 A HA -0.214 4.107 4.320 0.002 0.000 0.216 439 A C 1.707 179.331 177.584 0.065 0.000 1.181 439 A CA 1.650 53.748 52.037 0.102 0.000 0.620 439 A CB -0.336 18.726 19.000 0.103 0.000 0.819 439 A HN 0.094 nan 8.150 nan 0.000 0.442 440 D N 0.194 120.629 120.400 0.059 0.000 2.123 440 D HA -0.125 4.516 4.640 0.002 0.000 0.196 440 D C 1.925 178.217 176.300 -0.013 0.000 0.992 440 D CA 1.109 55.132 54.000 0.038 0.000 0.833 440 D CB -0.304 40.533 40.800 0.061 0.000 0.954 440 D HN 0.469 nan 8.370 nan 0.000 0.455 441 L N 0.409 121.601 121.223 -0.053 0.000 2.156 441 L HA -0.036 4.305 4.340 0.002 0.000 0.208 441 L C 2.519 179.267 176.870 -0.203 0.000 1.095 441 L CA 0.786 55.552 54.840 -0.124 0.000 0.770 441 L CB -0.378 41.587 42.059 -0.158 0.000 0.914 441 L HN -0.038 nan 8.230 nan 0.000 0.439 442 A N -0.111 122.614 122.820 -0.158 0.000 1.898 442 A HA -0.127 4.193 4.320 0.002 0.000 0.216 442 A C 2.343 179.889 177.584 -0.064 0.000 1.181 442 A CA 1.498 53.417 52.037 -0.198 0.000 0.620 442 A CB -0.732 18.316 19.000 0.079 0.000 0.819 442 A HN 0.167 nan 8.150 nan 0.000 0.442 443 V N -0.111 119.804 119.914 0.002 0.000 2.343 443 V HA -0.252 3.869 4.120 0.002 0.000 0.247 443 V C 3.047 179.148 176.094 0.012 0.000 1.051 443 V CA 1.912 64.232 62.300 0.033 0.000 1.036 443 V CB -1.132 30.716 31.823 0.041 0.000 0.654 443 V HN 0.618 nan 8.190 nan 0.000 0.451 444 A N -0.340 122.467 122.820 -0.021 0.000 1.902 444 A HA -0.152 4.169 4.320 0.002 0.000 0.217 444 A C 2.208 179.784 177.584 -0.013 0.000 1.181 444 A CA 1.742 53.773 52.037 -0.011 0.000 0.623 444 A CB -0.500 18.489 19.000 -0.019 0.000 0.818 444 A HN 0.500 nan 8.150 nan 0.000 0.443 445 L N -0.766 120.402 121.223 -0.093 0.000 2.046 445 L HA -0.204 4.137 4.340 0.002 0.000 0.208 445 L C 2.626 179.535 176.870 0.065 0.000 1.077 445 L CA 1.702 56.495 54.840 -0.077 0.000 0.747 445 L CB -0.602 41.217 42.059 -0.401 0.000 0.896 445 L HN 0.481 nan 8.230 nan 0.000 0.432 446 E N -0.059 120.202 120.200 0.101 0.000 2.106 446 E HA -0.197 4.154 4.350 0.002 0.000 0.192 446 E C 1.986 178.634 176.600 0.080 0.000 0.984 446 E CA 0.886 57.368 56.400 0.137 0.000 0.806 446 E CB -0.018 29.777 29.700 0.158 0.000 0.750 446 E HN 0.525 nan 8.360 nan 0.000 0.458 447 E N 0.695 120.930 120.200 0.058 0.000 2.268 447 E HA -0.087 4.264 4.350 0.002 0.000 0.195 447 E C 1.262 177.884 176.600 0.038 0.000 0.995 447 E CA 0.432 56.858 56.400 0.044 0.000 0.836 447 E CB -0.011 29.711 29.700 0.037 0.000 0.763 447 E HN 0.211 nan 8.360 nan 0.000 0.491 448 N N 1.067 119.794 118.700 0.044 0.000 2.270 448 N HA -0.034 4.707 4.740 0.002 0.000 0.198 448 N C -0.068 175.449 175.510 0.012 0.000 1.117 448 N CA 0.038 53.107 53.050 0.031 0.000 0.845 448 N CB 0.373 38.896 38.487 0.061 0.000 0.980 448 N HN 0.066 nan 8.380 nan 0.000 0.486 449 N N 0.804 119.525 118.700 0.035 0.000 2.754 449 N HA -0.178 4.563 4.740 0.002 0.000 0.248 449 N C -1.171 174.365 175.510 0.044 0.000 1.093 449 N CA 0.423 53.492 53.050 0.032 0.000 0.699 449 N CB -1.582 36.906 38.487 0.001 0.000 1.016 449 N HN 0.307 nan 8.380 nan 0.000 0.552 450 I N 1.189 121.817 120.570 0.096 0.000 2.321 450 I HA 0.360 4.531 4.170 0.002 0.000 0.291 450 I C -1.760 174.482 176.117 0.209 0.000 0.998 450 I CA -1.816 59.572 61.300 0.146 0.000 1.227 450 I CB 1.443 39.560 38.000 0.195 0.000 1.368 450 I HN 0.009 nan 8.210 nan 0.000 0.466 451 P HA 0.313 nan 4.420 nan 0.000 0.279 451 P C -1.176 176.212 177.300 0.147 0.000 1.239 451 P CA -0.030 63.117 63.100 0.080 0.000 0.789 451 P CB 0.834 32.551 31.700 0.029 0.000 0.933 452 F N -0.806 119.111 119.950 -0.054 0.000 2.662 452 F HA 0.678 5.206 4.527 0.002 0.000 0.312 452 F C -1.085 174.644 175.800 -0.118 0.000 1.113 452 F CA -1.238 56.699 58.000 -0.104 0.000 0.951 452 F CB 1.717 40.611 39.000 -0.178 0.000 1.344 452 F HN 0.380 nan 8.300 nan 0.000 0.462 453 E N 1.058 121.258 120.200 0.000 0.000 2.288 453 E HA 0.411 4.762 4.350 0.002 0.000 0.268 453 E C -1.973 174.668 176.600 0.069 0.000 0.885 453 E CA -0.884 55.482 56.400 -0.057 0.000 0.767 453 E CB 2.274 31.969 29.700 -0.009 0.000 1.220 453 E HN 0.720 nan 8.360 nan 0.000 0.427 454 Y N 0.889 121.256 120.300 0.112 0.000 2.336 454 Y HA 0.104 4.655 4.550 0.001 0.000 0.331 454 Y C 0.477 176.412 175.900 0.058 0.000 1.211 454 Y CA 0.212 58.390 58.100 0.131 0.000 1.346 454 Y CB 1.247 39.767 38.460 0.101 0.000 1.271 454 Y HN 0.567 nan 8.280 nan 0.000 0.538 455 Q N 3.058 122.980 119.800 0.203 0.000 2.674 455 Q HA 0.311 4.652 4.340 0.002 0.000 0.249 455 Q C -1.715 174.343 176.000 0.096 0.000 1.011 455 Q CA -0.844 55.019 55.803 0.100 0.000 0.734 455 Q CB 0.399 29.162 28.738 0.042 0.000 1.201 455 Q HN 0.511 nan 8.270 nan 0.000 0.498 456 L N 2.042 123.314 121.223 0.082 0.000 2.499 456 L HA 0.195 4.535 4.340 0.002 0.000 0.273 456 L C 1.515 178.382 176.870 -0.005 0.000 1.195 456 L CA 1.933 56.794 54.840 0.036 0.000 0.882 456 L CB 0.331 42.391 42.059 0.001 0.000 1.133 456 L HN 0.860 nan 8.230 nan 0.000 0.483 457 G N 1.956 110.737 108.800 -0.032 0.000 2.166 457 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 457 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 457 G C 0.823 175.694 174.900 -0.049 0.000 0.986 457 G CA 0.360 45.420 45.100 -0.067 0.000 0.683 457 G HN 0.605 nan 8.290 nan 0.000 0.527 458 E N 0.360 120.547 120.200 -0.021 0.000 2.476 458 E HA 0.231 4.582 4.350 0.002 0.000 0.196 458 E C 1.713 178.306 176.600 -0.012 0.000 1.029 458 E CA 0.489 56.880 56.400 -0.016 0.000 0.896 458 E CB 0.259 29.952 29.700 -0.011 0.000 1.012 458 E HN 0.593 nan 8.360 nan 0.000 0.475 459 G N 1.004 109.803 108.800 -0.003 0.000 2.667 459 G HA2 0.330 4.291 3.960 0.002 0.000 0.250 459 G HA3 0.330 4.291 3.960 0.002 0.000 0.250 459 G C 0.139 175.022 174.900 -0.029 0.000 1.212 459 G CA 0.074 45.186 45.100 0.020 0.000 0.874 459 G HN 0.183 nan 8.290 nan 0.000 0.561 460 A N -0.218 122.499 122.820 -0.171 0.000 2.366 460 A HA 0.468 4.789 4.320 0.002 0.000 0.249 460 A C 1.019 178.434 177.584 -0.282 0.000 1.084 460 A CA 0.102 51.881 52.037 -0.430 0.000 0.794 460 A CB 0.117 18.404 19.000 -1.189 0.000 1.034 460 A HN 1.248 nan 8.150 nan 0.000 0.491 461 F N -0.408 119.397 119.950 -0.241 0.000 2.333 461 F HA -0.142 4.386 4.527 0.001 0.000 0.300 461 F C 1.227 177.103 175.800 0.126 0.000 1.083 461 F CA 1.344 59.342 58.000 -0.003 0.000 1.395 461 F CB -0.847 38.176 39.000 0.038 0.000 1.056 461 F HN 0.580 nan 8.300 nan 0.000 0.529 462 Y N -0.398 119.596 120.300 -0.510 0.000 2.458 462 Y HA 0.735 5.286 4.550 0.002 0.000 0.256 462 Y C 0.628 176.262 175.900 -0.444 0.000 1.159 462 Y CA -0.536 57.307 58.100 -0.428 0.000 1.261 462 Y CB -0.200 37.828 38.460 -0.721 0.000 1.119 462 Y HN 0.151 nan 8.280 nan 0.000 0.524 463 G N 0.496 108.955 108.800 -0.568 0.000 2.361 463 G HA2 0.310 4.271 3.960 0.002 0.000 0.299 463 G HA3 0.310 4.271 3.960 0.002 0.000 0.299 463 G C -3.452 171.201 174.900 -0.410 0.000 1.544 463 G CA -1.306 43.303 45.100 -0.817 0.000 0.860 463 G HN -0.154 nan 8.290 nan 0.000 0.610 464 P HA 0.388 nan 4.420 nan 0.000 0.274 464 P C -0.933 176.295 177.300 -0.120 0.000 1.246 464 P CA -0.110 63.001 63.100 0.017 0.000 0.795 464 P CB 1.219 32.962 31.700 0.072 0.000 1.006 465 K N 0.610 120.961 120.400 -0.082 0.000 2.498 465 K HA 0.605 4.926 4.320 0.002 0.000 0.254 465 K C -0.915 175.606 176.600 -0.132 0.000 0.933 465 K CA -0.946 55.274 56.287 -0.112 0.000 0.806 465 K CB 1.426 33.862 32.500 -0.106 0.000 1.301 465 K HN 0.224 nan 8.250 nan 0.000 0.432 466 I N 2.322 122.799 120.570 -0.154 0.000 2.365 466 I HA 0.155 4.326 4.170 0.002 0.000 0.291 466 I C -0.293 175.677 176.117 -0.246 0.000 1.004 466 I CA -0.413 60.731 61.300 -0.261 0.000 1.311 466 I CB 1.343 39.178 38.000 -0.275 0.000 1.401 466 I HN 0.604 nan 8.210 nan 0.000 0.491 467 E N 6.072 126.083 120.200 -0.316 0.000 2.176 467 E HA 0.385 4.736 4.350 0.002 0.000 0.267 467 E C -1.421 174.971 176.600 -0.348 0.000 0.893 467 E CA -0.590 55.688 56.400 -0.204 0.000 0.761 467 E CB 1.852 31.486 29.700 -0.110 0.000 1.133 467 E HN 0.306 nan 8.360 nan 0.000 0.409 468 F N 1.712 121.662 119.950 0.001 0.000 2.334 468 F HA 0.216 4.743 4.527 0.001 0.000 0.367 468 F C 0.427 176.260 175.800 0.056 0.000 1.115 468 F CA -0.502 57.519 58.000 0.036 0.000 1.116 468 F CB 1.317 40.319 39.000 0.003 0.000 1.230 468 F HN 0.168 nan 8.300 nan 0.000 0.484 469 T N 5.302 119.933 114.554 0.128 0.000 2.806 469 T HA 0.618 4.969 4.350 0.002 0.000 0.290 469 T C -0.007 174.670 174.700 -0.039 0.000 0.966 469 T CA -0.496 61.594 62.100 -0.016 0.000 1.060 469 T CB 0.806 69.621 68.868 -0.089 0.000 0.927 469 T HN 0.308 nan 8.240 nan 0.000 0.485 470 L N 2.347 123.438 121.223 -0.221 0.000 2.303 470 L HA 0.649 4.990 4.340 0.002 0.000 0.266 470 L C -1.112 175.498 176.870 -0.434 0.000 1.011 470 L CA -1.301 53.393 54.840 -0.243 0.000 0.818 470 L CB 1.510 43.311 42.059 -0.429 0.000 1.326 470 L HN 0.589 nan 8.230 nan 0.000 0.435 471 Y N -0.691 119.560 120.300 -0.081 0.000 2.485 471 Y HA 0.330 4.881 4.550 0.002 0.000 0.345 471 Y C -0.046 175.871 175.900 0.028 0.000 0.998 471 Y CA -1.283 56.828 58.100 0.018 0.000 1.059 471 Y CB 1.421 39.874 38.460 -0.011 0.000 1.234 471 Y HN 0.595 nan 8.280 nan 0.000 0.461 472 D N -0.549 120.001 120.400 0.251 0.000 2.507 472 D HA 0.092 4.733 4.640 0.002 0.000 0.280 472 D C 1.257 177.646 176.300 0.148 0.000 1.219 472 D CA -0.511 53.592 54.000 0.173 0.000 1.085 472 D CB -0.019 40.938 40.800 0.262 0.000 1.134 472 D HN 0.614 nan 8.370 nan 0.000 0.583 473 C N -1.672 117.702 119.300 0.123 0.000 2.432 473 C HA 0.116 4.577 4.460 0.002 0.000 0.282 473 C C 2.079 177.126 174.990 0.094 0.000 1.388 473 C CA -0.172 58.902 59.018 0.093 0.000 1.777 473 C CB -1.565 26.224 27.740 0.082 0.000 1.882 473 C HN 0.505 nan 8.230 nan 0.000 0.520 474 L N 0.798 122.093 121.223 0.120 0.000 2.653 474 L HA 0.180 4.520 4.340 0.002 0.000 0.231 474 L C 0.766 177.690 176.870 0.091 0.000 1.153 474 L CA 0.634 55.530 54.840 0.092 0.000 0.933 474 L CB -0.620 41.494 42.059 0.090 0.000 1.175 474 L HN 0.271 nan 8.230 nan 0.000 0.473 475 D N 0.985 121.463 120.400 0.131 0.000 2.981 475 D HA -0.188 4.452 4.640 0.002 0.000 0.223 475 D C 0.426 176.865 176.300 0.231 0.000 1.151 475 D CA 0.656 54.761 54.000 0.177 0.000 0.827 475 D CB -0.363 40.477 40.800 0.067 0.000 1.101 475 D HN 0.266 nan 8.370 nan 0.000 0.426 476 R N -0.009 120.576 120.500 0.142 0.000 2.390 476 R HA 0.650 4.991 4.340 0.002 0.000 0.291 476 R C 0.381 176.515 176.300 -0.278 0.000 1.070 476 R CA 0.140 56.197 56.100 -0.072 0.000 1.014 476 R CB 1.150 31.375 30.300 -0.126 0.000 1.007 476 R HN 0.176 nan 8.270 nan 0.000 0.466 477 A N 3.185 125.699 122.820 -0.510 0.000 2.363 477 A HA 0.341 4.662 4.320 0.002 0.000 0.270 477 A C -1.265 175.776 177.584 -0.906 0.000 1.121 477 A CA -0.252 51.291 52.037 -0.824 0.000 0.800 477 A CB 0.220 18.906 19.000 -0.522 0.000 1.052 477 A HN 0.727 nan 8.150 nan 0.000 0.493 478 W N 0.877 121.910 121.300 -0.444 0.000 2.781 478 W HA 0.416 5.077 4.660 0.001 0.000 0.333 478 W C 0.151 176.538 176.519 -0.221 0.000 1.047 478 W CA -0.416 56.769 57.345 -0.266 0.000 1.236 478 W CB 1.515 30.835 29.460 -0.234 0.000 1.394 478 W HN 0.766 nan 8.180 nan 0.000 0.466 479 Q N 2.805 122.647 119.800 0.071 0.000 2.286 479 Q HA 0.232 4.573 4.340 0.002 0.000 0.267 479 Q C -0.130 175.929 176.000 0.099 0.000 1.028 479 Q CA 0.429 56.262 55.803 0.051 0.000 0.901 479 Q CB 0.777 29.532 28.738 0.029 0.000 1.183 479 Q HN 0.791 nan 8.270 nan 0.000 0.392 480 C N 2.614 121.992 119.300 0.131 0.000 3.263 480 C HA 0.470 4.930 4.460 0.002 0.000 0.140 480 C C 1.129 176.238 174.990 0.198 0.000 2.476 480 C CA 0.153 59.270 59.018 0.167 0.000 1.038 480 C CB -0.539 27.323 27.740 0.204 0.000 1.641 480 C HN 1.005 nan 8.230 nan 0.000 0.640 481 G N 0.447 109.429 108.800 0.303 0.000 2.554 481 G HA2 0.450 4.411 3.960 0.002 0.000 0.238 481 G HA3 0.450 4.411 3.960 0.002 0.000 0.238 481 G C -0.498 174.585 174.900 0.305 0.000 1.259 481 G CA 0.700 45.922 45.100 0.204 0.000 0.843 481 G HN 0.589 nan 8.290 nan 0.000 0.582 482 T N -0.847 113.831 114.554 0.207 0.000 2.942 482 T HA 0.468 4.819 4.350 0.002 0.000 0.327 482 T C -1.335 173.436 174.700 0.118 0.000 1.360 482 T CA -0.452 61.752 62.100 0.174 0.000 1.055 482 T CB 1.627 70.548 68.868 0.089 0.000 1.261 482 T HN 0.602 nan 8.240 nan 0.000 0.485 483 V N 4.561 124.530 119.914 0.092 0.000 2.577 483 V HA 0.601 4.721 4.120 0.002 0.000 0.303 483 V C -0.676 175.409 176.094 -0.015 0.000 1.042 483 V CA -0.725 61.604 62.300 0.047 0.000 0.872 483 V CB 1.854 33.721 31.823 0.073 0.000 0.998 483 V HN 0.918 nan 8.190 nan 0.000 0.423 484 Q N 3.306 123.098 119.800 -0.013 0.000 2.375 484 Q HA 0.672 5.013 4.340 0.002 0.000 0.271 484 Q C -1.444 174.507 176.000 -0.083 0.000 1.074 484 Q CA -0.807 54.945 55.803 -0.086 0.000 0.808 484 Q CB 3.085 31.745 28.738 -0.129 0.000 1.327 484 Q HN 0.568 nan 8.270 nan 0.000 0.441 485 L N 2.433 123.523 121.223 -0.221 0.000 2.280 485 L HA 0.453 4.794 4.340 0.002 0.000 0.287 485 L C -1.436 175.117 176.870 -0.530 0.000 1.023 485 L CA -0.176 54.455 54.840 -0.347 0.000 0.819 485 L CB 1.194 42.995 42.059 -0.430 0.000 1.212 485 L HN 0.517 nan 8.230 nan 0.000 0.420 486 D N 3.994 124.177 120.400 -0.362 0.000 2.440 486 D HA 0.259 4.900 4.640 0.002 0.000 0.239 486 D C -0.251 175.940 176.300 -0.182 0.000 1.084 486 D CA -0.209 53.637 54.000 -0.256 0.000 0.843 486 D CB 0.686 41.557 40.800 0.119 0.000 1.097 486 D HN 0.345 nan 8.370 nan 0.000 0.531 487 F N 1.494 121.372 119.950 -0.119 0.000 2.653 487 F HA 0.233 4.761 4.527 0.001 0.000 0.304 487 F C 1.895 177.666 175.800 -0.047 0.000 1.092 487 F CA -0.268 57.682 58.000 -0.083 0.000 1.279 487 F CB 0.255 39.193 39.000 -0.104 0.000 1.044 487 F HN 0.225 nan 8.300 nan 0.000 0.564 488 S N -0.521 115.245 115.700 0.110 0.000 2.691 488 S HA 0.171 4.642 4.470 0.002 0.000 0.241 488 S C 1.981 176.634 174.600 0.089 0.000 1.077 488 S CA -0.044 58.221 58.200 0.107 0.000 0.900 488 S CB 0.026 63.299 63.200 0.122 0.000 0.805 488 S HN 0.183 nan 8.310 nan 0.000 0.529 489 L N 2.586 123.839 121.223 0.050 0.000 2.012 489 L HA -0.079 4.262 4.340 0.002 0.000 0.210 489 L C -0.732 176.150 176.870 0.021 0.000 1.073 489 L CA 1.393 56.246 54.840 0.022 0.000 0.748 489 L CB -1.696 40.321 42.059 -0.071 0.000 0.891 489 L HN 0.251 nan 8.230 nan 0.000 0.431 490 P HA -0.187 nan 4.420 nan 0.000 0.215 490 P C 1.795 179.132 177.300 0.061 0.000 1.153 490 P CA 1.685 64.807 63.100 0.037 0.000 0.853 490 P CB 0.060 31.783 31.700 0.039 0.000 0.788 491 S N -0.476 115.265 115.700 0.069 0.000 2.368 491 S HA -0.121 4.350 4.470 0.002 0.000 0.224 491 S C 2.138 176.776 174.600 0.064 0.000 1.029 491 S CA 0.966 59.207 58.200 0.068 0.000 0.988 491 S CB -0.593 62.648 63.200 0.070 0.000 0.838 491 S HN -0.001 nan 8.310 nan 0.000 0.462 492 R N 0.120 120.662 120.500 0.070 0.000 2.152 492 R HA 0.097 4.437 4.340 0.002 0.000 0.232 492 R C 1.412 177.742 176.300 0.050 0.000 1.117 492 R CA 1.085 57.227 56.100 0.070 0.000 0.981 492 R CB -0.189 30.169 30.300 0.097 0.000 0.870 492 R HN 0.406 nan 8.270 nan 0.000 0.451 493 L N 0.188 121.436 121.223 0.041 0.000 2.741 493 L HA 0.179 4.520 4.340 0.002 0.000 0.237 493 L C -0.034 176.861 176.870 0.042 0.000 1.178 493 L CA -0.186 54.669 54.840 0.025 0.000 0.973 493 L CB 0.435 42.497 42.059 0.005 0.000 1.255 493 L HN 0.064 nan 8.230 nan 0.000 0.498 494 S N 0.485 116.216 115.700 0.052 0.000 3.641 494 S HA -0.188 4.283 4.470 0.002 0.000 0.346 494 S C 0.595 175.251 174.600 0.093 0.000 1.074 494 S CA 0.492 58.728 58.200 0.060 0.000 1.026 494 S CB -1.208 62.018 63.200 0.043 0.000 0.908 494 S HN 0.551 nan 8.310 nan 0.000 0.479 495 A N 1.230 124.120 122.820 0.116 0.000 2.363 495 A HA 0.788 5.108 4.320 0.002 0.000 0.270 495 A C 0.578 178.292 177.584 0.218 0.000 1.121 495 A CA 0.416 52.568 52.037 0.193 0.000 0.800 495 A CB 0.775 19.839 19.000 0.106 0.000 1.052 495 A HN 1.442 nan 8.150 nan 0.000 0.493 496 S N 0.506 116.405 115.700 0.332 0.000 2.615 496 S HA 0.814 5.285 4.470 0.002 0.000 0.269 496 S C -0.991 173.850 174.600 0.402 0.000 1.161 496 S CA -0.444 57.922 58.200 0.277 0.000 0.817 496 S CB 1.013 64.272 63.200 0.098 0.000 1.131 496 S HN 1.858 nan 8.310 nan 0.000 0.467 497 Y N -1.702 118.693 120.300 0.157 0.000 2.609 497 Y HA 0.774 5.324 4.550 0.001 0.000 0.336 497 Y C -1.504 174.454 175.900 0.098 0.000 1.129 497 Y CA -1.565 56.610 58.100 0.125 0.000 1.040 497 Y CB 0.641 39.212 38.460 0.185 0.000 1.310 497 Y HN 0.537 nan 8.280 nan 0.000 0.460 498 V N 3.339 123.341 119.914 0.145 0.000 2.408 498 V HA 0.533 4.654 4.120 0.002 0.000 0.267 498 V C 0.945 177.161 176.094 0.202 0.000 1.047 498 V CA 0.231 62.574 62.300 0.071 0.000 0.937 498 V CB 0.413 32.295 31.823 0.098 0.000 0.999 498 V HN 1.077 nan 8.190 nan 0.000 0.472 499 G N 2.844 111.650 108.800 0.010 0.000 2.651 499 G HA2 0.163 4.124 3.960 0.002 0.000 0.260 499 G HA3 0.163 4.124 3.960 0.002 0.000 0.260 499 G C 0.676 175.600 174.900 0.039 0.000 1.216 499 G CA -0.239 44.910 45.100 0.081 0.000 0.913 499 G HN 0.825 nan 8.290 nan 0.000 0.535 500 E N -0.583 119.450 120.200 -0.279 0.000 2.409 500 E HA -0.144 4.206 4.350 0.002 0.000 0.198 500 E C 1.222 177.704 176.600 -0.197 0.000 1.024 500 E CA 1.264 57.326 56.400 -0.564 0.000 0.861 500 E CB 0.140 29.347 29.700 -0.821 0.000 0.788 500 E HN 0.565 nan 8.360 nan 0.000 0.521 501 D N -0.855 119.474 120.400 -0.117 0.000 2.349 501 D HA -0.071 4.570 4.640 0.002 0.000 0.214 501 D C 0.309 176.588 176.300 -0.036 0.000 1.063 501 D CA 0.083 54.041 54.000 -0.069 0.000 0.847 501 D CB -0.459 40.301 40.800 -0.066 0.000 0.933 501 D HN 0.283 nan 8.370 nan 0.000 0.513 502 N N -0.427 118.264 118.700 -0.014 0.000 2.948 502 N HA -0.135 4.606 4.740 0.002 0.000 0.239 502 N C -1.020 174.479 175.510 -0.018 0.000 0.954 502 N CA 0.411 53.464 53.050 0.005 0.000 0.941 502 N CB -0.281 38.209 38.487 0.005 0.000 1.101 502 N HN 0.159 nan 8.380 nan 0.000 0.579 503 E N 1.050 121.223 120.200 -0.045 0.000 2.242 503 E HA 0.215 4.566 4.350 0.002 0.000 0.275 503 E C 0.076 176.608 176.600 -0.113 0.000 1.002 503 E CA -0.453 55.907 56.400 -0.066 0.000 0.841 503 E CB 1.205 30.863 29.700 -0.068 0.000 1.109 503 E HN 0.221 nan 8.360 nan 0.000 0.394 504 R N 2.063 122.499 120.500 -0.107 0.000 2.401 504 R HA 0.084 4.425 4.340 0.002 0.000 0.299 504 R C -0.350 175.819 176.300 -0.218 0.000 1.064 504 R CA 0.106 56.118 56.100 -0.146 0.000 1.000 504 R CB 0.322 30.574 30.300 -0.079 0.000 0.973 504 R HN 0.174 nan 8.270 nan 0.000 0.438 505 K N 3.119 123.270 120.400 -0.415 0.000 2.395 505 K HA 0.357 4.677 4.320 0.002 0.000 0.247 505 K C -1.094 175.328 176.600 -0.297 0.000 0.973 505 K CA -0.914 55.101 56.287 -0.455 0.000 0.828 505 K CB 2.350 34.379 32.500 -0.785 0.000 1.272 505 K HN 0.293 nan 8.250 nan 0.000 0.439 506 V N 3.863 123.755 119.914 -0.037 0.000 2.394 506 V HA 0.295 4.416 4.120 0.002 0.000 0.282 506 V C -1.917 174.361 176.094 0.305 0.000 1.031 506 V CA -1.689 60.691 62.300 0.132 0.000 0.881 506 V CB 1.353 33.224 31.823 0.079 0.000 0.982 506 V HN 0.651 nan 8.190 nan 0.000 0.451 507 P HA 0.276 nan 4.420 nan 0.000 0.277 507 P C -0.552 176.839 177.300 0.151 0.000 1.240 507 P CA -0.161 63.111 63.100 0.287 0.000 0.798 507 P CB 1.444 33.232 31.700 0.145 0.000 0.979 508 V N 3.228 123.217 119.914 0.125 0.000 2.686 508 V HA 0.310 4.431 4.120 0.002 0.000 0.295 508 V C 0.693 176.775 176.094 -0.020 0.000 1.057 508 V CA -0.264 62.127 62.300 0.152 0.000 1.012 508 V CB 0.935 32.895 31.823 0.229 0.000 1.006 508 V HN 0.610 nan 8.190 nan 0.000 0.477 509 M N 4.762 124.309 119.600 -0.088 0.000 2.259 509 M HA 0.593 5.074 4.480 0.002 0.000 0.304 509 M C -1.444 174.743 176.300 -0.190 0.000 1.019 509 M CA -0.368 54.741 55.300 -0.318 0.000 0.922 509 M CB 1.455 33.758 32.600 -0.495 0.000 1.600 509 M HN 0.500 nan 8.290 nan 0.000 0.433 510 I N 4.545 124.988 120.570 -0.212 0.000 2.354 510 I HA 0.346 4.516 4.170 0.002 0.000 0.292 510 I C -0.402 175.646 176.117 -0.115 0.000 0.989 510 I CA -0.635 60.613 61.300 -0.087 0.000 1.188 510 I CB 1.217 39.168 38.000 -0.081 0.000 1.342 510 I HN 0.624 nan 8.210 nan 0.000 0.457 511 H N 7.002 125.992 119.070 -0.134 0.000 2.458 511 H HA 0.607 5.164 4.556 0.001 0.000 0.330 511 H C -0.489 174.738 175.328 -0.168 0.000 1.111 511 H CA -0.907 55.020 56.048 -0.202 0.000 1.245 511 H CB 1.751 31.499 29.762 -0.024 0.000 1.456 511 H HN 0.449 nan 8.280 nan 0.000 0.488 512 R N 1.641 122.069 120.500 -0.121 0.000 2.594 512 R HA 0.626 4.967 4.340 0.002 0.000 0.265 512 R C -2.286 173.950 176.300 -0.107 0.000 1.070 512 R CA -0.813 55.246 56.100 -0.068 0.000 0.909 512 R CB 1.373 31.637 30.300 -0.059 0.000 1.243 512 R HN 0.638 nan 8.270 nan 0.000 0.455 513 A N 4.422 127.204 122.820 -0.064 0.000 2.374 513 A HA 0.575 4.896 4.320 0.002 0.000 0.305 513 A C 0.499 178.021 177.584 -0.103 0.000 1.053 513 A CA -0.830 51.161 52.037 -0.075 0.000 0.726 513 A CB 0.950 19.953 19.000 0.004 0.000 1.229 513 A HN 0.600 nan 8.150 nan 0.000 0.431 514 I N 1.625 122.090 120.570 -0.175 0.000 2.385 514 I HA -0.041 4.129 4.170 0.002 0.000 0.244 514 I C 1.979 178.040 176.117 -0.093 0.000 1.089 514 I CA 1.308 62.475 61.300 -0.221 0.000 1.410 514 I CB -0.975 36.842 38.000 -0.305 0.000 1.117 514 I HN 0.705 nan 8.210 nan 0.000 0.429 515 L N -0.085 121.031 121.223 -0.179 0.000 2.270 515 L HA 0.167 4.508 4.340 0.002 0.000 0.210 515 L C 1.784 178.626 176.870 -0.047 0.000 1.104 515 L CA 0.909 55.535 54.840 -0.357 0.000 0.804 515 L CB -0.532 41.093 42.059 -0.723 0.000 0.937 515 L HN 0.517 nan 8.230 nan 0.000 0.450 516 G N 0.239 109.033 108.800 -0.010 0.000 4.045 516 G HA2 -0.270 3.691 3.960 0.002 0.000 0.261 516 G HA3 -0.270 3.691 3.960 0.002 0.000 0.261 516 G C 0.134 175.068 174.900 0.055 0.000 1.772 516 G CA 0.053 45.182 45.100 0.048 0.000 1.264 516 G HN 0.474 nan 8.290 nan 0.000 0.609 517 S N -0.257 115.471 115.700 0.047 0.000 2.570 517 S HA 0.720 5.191 4.470 0.002 0.000 0.286 517 S C 1.131 175.762 174.600 0.052 0.000 1.099 517 S CA 0.153 58.414 58.200 0.102 0.000 0.913 517 S CB 1.901 65.146 63.200 0.075 0.000 1.085 517 S HN 0.455 nan 8.310 nan 0.000 0.480 518 M N 1.282 120.879 119.600 -0.006 0.000 2.117 518 M HA -0.043 4.438 4.480 0.002 0.000 0.262 518 M C 1.653 177.958 176.300 0.008 0.000 1.065 518 M CA 1.664 56.839 55.300 -0.208 0.000 1.114 518 M CB -1.807 30.267 32.600 -0.878 0.000 1.361 518 M HN 0.806 nan 8.290 nan 0.000 0.408 519 E N 0.081 120.398 120.200 0.195 0.000 2.023 519 E HA -0.175 4.176 4.350 0.002 0.000 0.196 519 E C 2.126 178.739 176.600 0.023 0.000 1.003 519 E CA 1.464 58.029 56.400 0.274 0.000 0.809 519 E CB -0.389 29.475 29.700 0.272 0.000 0.755 519 E HN 0.400 nan 8.360 nan 0.000 0.449 520 R N -0.695 119.767 120.500 -0.062 0.000 2.081 520 R HA -0.125 4.216 4.340 0.002 0.000 0.235 520 R C 2.185 178.380 176.300 -0.174 0.000 1.131 520 R CA 1.142 57.113 56.100 -0.214 0.000 0.960 520 R CB -0.390 29.789 30.300 -0.202 0.000 0.856 520 R HN 0.196 nan 8.270 nan 0.000 0.436 521 F N 1.046 120.880 119.950 -0.194 0.000 2.134 521 F HA -0.096 4.432 4.527 0.002 0.000 0.299 521 F C 1.891 177.587 175.800 -0.174 0.000 1.097 521 F CA 1.383 59.260 58.000 -0.204 0.000 1.264 521 F CB -0.063 38.829 39.000 -0.180 0.000 1.001 521 F HN -0.016 nan 8.300 nan 0.000 0.479 522 I N -0.487 120.082 120.570 -0.002 0.000 2.394 522 I HA -0.217 3.953 4.170 0.002 0.000 0.251 522 I C 2.663 178.747 176.117 -0.055 0.000 1.136 522 I CA 1.227 62.540 61.300 0.022 0.000 1.425 522 I CB -1.153 36.947 38.000 0.166 0.000 1.079 522 I HN 0.250 nan 8.210 nan 0.000 0.425 523 G N 1.354 110.012 108.800 -0.236 0.000 2.418 523 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 523 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 523 G C 1.597 176.232 174.900 -0.441 0.000 1.158 523 G CA 0.397 45.178 45.100 -0.531 0.000 0.771 523 G HN 0.170 nan 8.290 nan 0.000 0.545 524 I N 0.860 121.161 120.570 -0.449 0.000 2.252 524 I HA -0.060 4.111 4.170 0.002 0.000 0.245 524 I C 2.835 178.742 176.117 -0.350 0.000 1.102 524 I CA 0.882 61.925 61.300 -0.429 0.000 1.385 524 I CB -0.954 36.697 38.000 -0.582 0.000 1.064 524 I HN 0.172 nan 8.210 nan 0.000 0.414 525 L N 0.005 121.018 121.223 -0.350 0.000 2.093 525 L HA -0.184 4.156 4.340 0.002 0.000 0.208 525 L C 2.525 179.396 176.870 0.001 0.000 1.085 525 L CA 1.347 56.084 54.840 -0.172 0.000 0.755 525 L CB -1.055 41.045 42.059 0.069 0.000 0.904 525 L HN 0.215 nan 8.230 nan 0.000 0.435 526 T N -0.574 114.044 114.554 0.107 0.000 2.746 526 T HA -0.171 4.180 4.350 0.002 0.000 0.267 526 T C 1.715 176.405 174.700 -0.016 0.000 1.039 526 T CA 1.367 63.523 62.100 0.093 0.000 1.142 526 T CB -0.127 68.911 68.868 0.284 0.000 0.866 526 T HN 0.436 nan 8.240 nan 0.000 0.444 527 E N 0.569 120.755 120.200 -0.023 0.000 2.158 527 E HA -0.089 4.262 4.350 0.002 0.000 0.191 527 E C 2.282 178.836 176.600 -0.077 0.000 0.982 527 E CA 0.727 57.121 56.400 -0.011 0.000 0.823 527 E CB -0.064 29.648 29.700 0.020 0.000 0.766 527 E HN 0.444 nan 8.360 nan 0.000 0.468 528 E N 0.824 120.909 120.200 -0.191 0.000 2.051 528 E HA -0.152 4.199 4.350 0.002 0.000 0.192 528 E C 1.301 177.708 176.600 -0.321 0.000 0.991 528 E CA 1.297 57.512 56.400 -0.308 0.000 0.799 528 E CB -0.190 29.203 29.700 -0.511 0.000 0.748 528 E HN 0.250 nan 8.360 nan 0.000 0.449 529 F N -0.531 119.371 119.950 -0.080 0.000 2.776 529 F HA 0.389 4.916 4.527 0.001 0.000 0.300 529 F C 1.230 176.984 175.800 -0.077 0.000 1.116 529 F CA 0.061 57.994 58.000 -0.112 0.000 1.375 529 F CB 0.321 39.179 39.000 -0.236 0.000 1.109 529 F HN 0.104 nan 8.300 nan 0.000 0.585 530 A N 0.678 123.532 122.820 0.058 0.000 2.799 530 A HA -0.074 4.247 4.320 0.002 0.000 0.287 530 A C 1.705 179.349 177.584 0.100 0.000 1.484 530 A CA 1.028 53.121 52.037 0.092 0.000 0.813 530 A CB -2.035 17.047 19.000 0.136 0.000 1.009 530 A HN 1.320 nan 8.150 nan 0.000 0.545 531 G N -3.377 105.324 108.800 -0.165 0.000 2.217 531 G HA2 -0.225 3.736 3.960 0.002 0.000 0.246 531 G HA3 -0.225 3.736 3.960 0.002 0.000 0.246 531 G C 0.102 174.745 174.900 -0.429 0.000 0.990 531 G CA 0.391 45.286 45.100 -0.341 0.000 0.627 531 G HN 1.296 nan 8.290 nan 0.000 0.522 532 F N 2.188 121.958 119.950 -0.300 0.000 2.626 532 F HA 0.581 5.108 4.527 0.002 0.000 0.353 532 F C 0.698 176.289 175.800 -0.348 0.000 1.230 532 F CA -1.202 56.670 58.000 -0.213 0.000 1.298 532 F CB -0.541 38.388 39.000 -0.118 0.000 1.670 532 F HN -0.000 nan 8.300 nan 0.000 0.633 533 F N 2.257 122.141 119.950 -0.109 0.000 2.563 533 F HA 0.208 4.736 4.527 0.002 0.000 0.363 533 F C -1.539 173.987 175.800 -0.456 0.000 1.123 533 F CA -2.304 55.477 58.000 -0.364 0.000 1.307 533 F CB -0.308 38.541 39.000 -0.252 0.000 1.115 533 F HN 0.167 nan 8.300 nan 0.000 0.592 534 P HA -0.018 nan 4.420 nan 0.000 0.266 534 P C 0.788 177.967 177.300 -0.201 0.000 1.193 534 P CA 0.380 63.287 63.100 -0.322 0.000 0.770 534 P CB 0.429 31.953 31.700 -0.294 0.000 0.836 535 T N 1.308 115.848 114.554 -0.023 0.000 2.685 535 T HA -0.195 4.156 4.350 0.002 0.000 0.268 535 T C 1.390 176.119 174.700 0.048 0.000 1.034 535 T CA 1.608 63.736 62.100 0.047 0.000 1.149 535 T CB -0.675 68.296 68.868 0.172 0.000 0.860 535 T HN 0.648 nan 8.240 nan 0.000 0.449 536 W N 1.138 122.409 121.300 -0.048 0.000 2.421 536 W HA 0.083 4.743 4.660 0.001 0.000 0.270 536 W C 1.154 177.632 176.519 -0.068 0.000 1.233 536 W CA 0.375 57.681 57.345 -0.065 0.000 1.226 536 W CB -0.974 28.421 29.460 -0.109 0.000 1.121 536 W HN 0.278 nan 8.180 nan 0.000 0.579 537 L N 0.992 121.764 121.223 -0.752 0.000 2.590 537 L HA 0.339 4.680 4.340 0.002 0.000 0.227 537 L C 1.573 178.187 176.870 -0.427 0.000 1.099 537 L CA -0.026 54.349 54.840 -0.775 0.000 0.872 537 L CB -0.510 40.924 42.059 -1.042 0.000 1.088 537 L HN -0.165 nan 8.230 nan 0.000 0.479 538 A N 0.847 123.524 122.820 -0.237 0.000 2.524 538 A HA 0.159 4.480 4.320 0.002 0.000 0.250 538 A C -1.553 175.967 177.584 -0.107 0.000 1.078 538 A CA -0.898 51.070 52.037 -0.116 0.000 0.761 538 A CB -0.022 18.957 19.000 -0.035 0.000 1.012 538 A HN 0.002 nan 8.150 nan 0.000 0.500 539 P HA -0.112 nan 4.420 nan 0.000 0.216 539 P C 0.022 177.312 177.300 -0.016 0.000 1.157 539 P CA 1.214 64.283 63.100 -0.052 0.000 0.880 539 P CB 0.079 31.775 31.700 -0.007 0.000 0.791 540 V N -0.135 119.778 119.914 -0.002 0.000 2.407 540 V HA 0.163 4.284 4.120 0.002 0.000 0.291 540 V C 0.907 177.007 176.094 0.009 0.000 1.018 540 V CA -0.240 62.063 62.300 0.006 0.000 0.842 540 V CB 1.450 33.281 31.823 0.013 0.000 0.996 540 V HN -0.041 nan 8.190 nan 0.000 0.426 541 Q N 2.852 122.666 119.800 0.023 0.000 2.250 541 Q HA 0.195 4.536 4.340 0.002 0.000 0.200 541 Q C -0.077 175.984 176.000 0.103 0.000 0.941 541 Q CA 0.838 56.680 55.803 0.064 0.000 0.872 541 Q CB 0.818 29.603 28.738 0.078 0.000 0.965 541 Q HN 0.601 nan 8.270 nan 0.000 0.480 542 V N 0.468 120.415 119.914 0.054 0.000 2.888 542 V HA 0.375 4.496 4.120 0.002 0.000 0.309 542 V C -0.945 175.129 176.094 -0.033 0.000 1.114 542 V CA -0.861 61.468 62.300 0.049 0.000 0.940 542 V CB 2.424 34.271 31.823 0.041 0.000 1.021 542 V HN -0.200 nan 8.190 nan 0.000 0.426 543 V N 5.194 125.061 119.914 -0.078 0.000 2.588 543 V HA 0.560 4.681 4.120 0.002 0.000 0.304 543 V C -0.485 175.533 176.094 -0.126 0.000 1.042 543 V CA -0.410 61.772 62.300 -0.196 0.000 0.877 543 V CB 1.968 33.475 31.823 -0.527 0.000 0.996 543 V HN 0.696 nan 8.190 nan 0.000 0.425 544 I N 5.602 126.113 120.570 -0.099 0.000 2.354 544 I HA 0.546 4.717 4.170 0.002 0.000 0.292 544 I C -0.344 175.757 176.117 -0.027 0.000 0.989 544 I CA -0.285 60.986 61.300 -0.048 0.000 1.188 544 I CB 1.673 39.642 38.000 -0.052 0.000 1.342 544 I HN 0.454 nan 8.210 nan 0.000 0.457 545 M N 6.275 125.884 119.600 0.014 0.000 2.465 545 M HA 0.391 4.872 4.480 0.002 0.000 0.316 545 M C -0.627 175.714 176.300 0.070 0.000 1.121 545 M CA -0.778 54.553 55.300 0.051 0.000 0.934 545 M CB 2.104 34.754 32.600 0.082 0.000 1.692 545 M HN 0.518 nan 8.290 nan 0.000 0.444 546 N N 2.491 121.236 118.700 0.074 0.000 2.489 546 N HA 0.385 5.126 4.740 0.002 0.000 0.284 546 N C 0.002 175.556 175.510 0.073 0.000 1.158 546 N CA -0.606 52.492 53.050 0.080 0.000 0.965 546 N CB 1.527 40.060 38.487 0.075 0.000 1.195 546 N HN 0.595 nan 8.380 nan 0.000 0.506 547 I N -0.394 120.215 120.570 0.065 0.000 2.339 547 I HA -0.065 4.106 4.170 0.002 0.000 0.245 547 I C 1.242 177.386 176.117 0.045 0.000 1.096 547 I CA 1.248 62.580 61.300 0.055 0.000 1.408 547 I CB -0.927 37.100 38.000 0.045 0.000 1.092 547 I HN 0.799 nan 8.210 nan 0.000 0.423 548 T N -3.247 111.331 114.554 0.040 0.000 2.838 548 T HA 0.300 4.651 4.350 0.002 0.000 0.292 548 T C 0.245 174.966 174.700 0.034 0.000 1.113 548 T CA -0.573 61.546 62.100 0.031 0.000 1.008 548 T CB 2.029 70.910 68.868 0.022 0.000 1.259 548 T HN -0.143 nan 8.240 nan 0.000 0.520 549 D N 0.670 121.086 120.400 0.027 0.000 2.311 549 D HA -0.016 4.625 4.640 0.002 0.000 0.212 549 D C 2.037 178.355 176.300 0.030 0.000 0.972 549 D CA 1.161 55.178 54.000 0.028 0.000 0.887 549 D CB -0.316 40.496 40.800 0.020 0.000 0.915 549 D HN 0.487 nan 8.370 nan 0.000 0.497 550 S N 0.326 116.041 115.700 0.026 0.000 2.400 550 S HA -0.176 4.295 4.470 0.002 0.000 0.232 550 S C 1.494 176.114 174.600 0.033 0.000 1.025 550 S CA 0.996 59.209 58.200 0.021 0.000 0.993 550 S CB -0.104 63.102 63.200 0.010 0.000 0.808 550 S HN 0.322 nan 8.310 nan 0.000 0.478 551 Q N 0.383 120.213 119.800 0.051 0.000 2.282 551 Q HA 0.347 4.687 4.340 0.002 0.000 0.206 551 Q C 1.849 177.922 176.000 0.122 0.000 0.878 551 Q CA -0.031 55.827 55.803 0.092 0.000 0.944 551 Q CB 0.001 28.802 28.738 0.105 0.000 1.100 551 Q HN 0.237 nan 8.270 nan 0.000 0.509 552 S N 1.112 116.859 115.700 0.080 0.000 2.374 552 S HA -0.279 4.192 4.470 0.002 0.000 0.227 552 S C 1.779 176.421 174.600 0.070 0.000 1.037 552 S CA 1.673 59.913 58.200 0.066 0.000 1.024 552 S CB -0.104 63.123 63.200 0.046 0.000 0.861 552 S HN 0.556 nan 8.310 nan 0.000 0.456 553 E N -0.394 119.854 120.200 0.080 0.000 2.077 553 E HA -0.212 4.139 4.350 0.002 0.000 0.193 553 E C 1.945 178.611 176.600 0.110 0.000 0.989 553 E CA 1.071 57.518 56.400 0.078 0.000 0.800 553 E CB -0.237 29.508 29.700 0.075 0.000 0.746 553 E HN 0.617 nan 8.360 nan 0.000 0.452 554 Y N 0.872 121.176 120.300 0.006 0.000 2.145 554 Y HA -0.216 4.335 4.550 0.002 0.000 0.286 554 Y C 2.118 178.021 175.900 0.005 0.000 1.145 554 Y CA 1.453 59.556 58.100 0.005 0.000 1.148 554 Y CB -0.458 38.005 38.460 0.006 0.000 0.981 554 Y HN -0.094 nan 8.280 nan 0.000 0.507 555 V N 0.777 120.705 119.914 0.022 0.000 2.332 555 V HA -0.364 3.757 4.120 0.002 0.000 0.248 555 V C 1.928 177.969 176.094 -0.087 0.000 1.055 555 V CA 2.377 64.637 62.300 -0.067 0.000 1.038 555 V CB -0.820 31.014 31.823 0.019 0.000 0.651 555 V HN 0.483 nan 8.190 nan 0.000 0.450 556 N N -0.412 118.265 118.700 -0.039 0.000 2.188 556 N HA -0.173 4.568 4.740 0.002 0.000 0.184 556 N C 1.830 177.302 175.510 -0.062 0.000 1.018 556 N CA 1.307 54.335 53.050 -0.036 0.000 0.858 556 N CB -0.081 38.402 38.487 -0.007 0.000 0.989 556 N HN 0.604 nan 8.380 nan 0.000 0.426 557 E N 0.922 121.073 120.200 -0.081 0.000 2.077 557 E HA -0.144 4.207 4.350 0.002 0.000 0.193 557 E C 1.993 178.505 176.600 -0.146 0.000 0.989 557 E CA 0.759 57.103 56.400 -0.093 0.000 0.800 557 E CB -0.099 29.556 29.700 -0.075 0.000 0.746 557 E HN 0.378 nan 8.360 nan 0.000 0.452 558 L N 1.150 122.221 121.223 -0.253 0.000 2.093 558 L HA -0.156 4.185 4.340 0.002 0.000 0.208 558 L C 2.949 179.733 176.870 -0.143 0.000 1.085 558 L CA 1.634 56.324 54.840 -0.250 0.000 0.755 558 L CB -1.017 40.820 42.059 -0.370 0.000 0.904 558 L HN 0.338 nan 8.230 nan 0.000 0.435 559 T N -3.166 111.318 114.554 -0.116 0.000 2.746 559 T HA -0.284 4.067 4.350 0.002 0.000 0.267 559 T C 1.792 176.459 174.700 -0.056 0.000 1.039 559 T CA 1.362 63.418 62.100 -0.074 0.000 1.142 559 T CB -0.278 68.556 68.868 -0.055 0.000 0.866 559 T HN 0.121 nan 8.240 nan 0.000 0.444 560 Q N 1.565 121.332 119.800 -0.054 0.000 2.119 560 Q HA 0.051 4.392 4.340 0.002 0.000 0.201 560 Q C 2.259 178.235 176.000 -0.040 0.000 0.972 560 Q CA 1.639 57.419 55.803 -0.038 0.000 0.847 560 Q CB -0.359 28.360 28.738 -0.031 0.000 0.903 560 Q HN 0.692 nan 8.270 nan 0.000 0.433 561 K N -0.757 119.610 120.400 -0.055 0.000 2.026 561 K HA -0.139 4.182 4.320 0.002 0.000 0.208 561 K C 1.715 178.288 176.600 -0.045 0.000 1.048 561 K CA 1.242 57.499 56.287 -0.050 0.000 0.929 561 K CB -0.094 32.366 32.500 -0.066 0.000 0.713 561 K HN 0.202 nan 8.250 nan 0.000 0.439 562 L N 0.717 121.909 121.223 -0.053 0.000 2.093 562 L HA -0.097 4.244 4.340 0.002 0.000 0.208 562 L C 2.504 179.356 176.870 -0.030 0.000 1.085 562 L CA 1.443 56.256 54.840 -0.044 0.000 0.755 562 L CB -0.749 41.280 42.059 -0.050 0.000 0.904 562 L HN 0.190 nan 8.230 nan 0.000 0.435 563 S N -0.379 115.305 115.700 -0.028 0.000 2.368 563 S HA -0.168 4.303 4.470 0.002 0.000 0.225 563 S C 1.873 176.465 174.600 -0.014 0.000 1.030 563 S CA 1.372 59.562 58.200 -0.017 0.000 0.999 563 S CB -0.241 62.950 63.200 -0.016 0.000 0.844 563 S HN 0.493 nan 8.310 nan 0.000 0.459 564 N N 1.538 120.228 118.700 -0.017 0.000 2.453 564 N HA 0.081 4.822 4.740 0.002 0.000 0.183 564 N C 1.302 176.805 175.510 -0.012 0.000 1.041 564 N CA 0.970 54.012 53.050 -0.013 0.000 0.900 564 N CB -0.466 38.013 38.487 -0.014 0.000 0.961 564 N HN 0.502 nan 8.380 nan 0.000 0.443 565 A N -0.212 122.598 122.820 -0.016 0.000 2.251 565 A HA 0.434 4.755 4.320 0.002 0.000 0.209 565 A C 1.418 178.996 177.584 -0.010 0.000 1.187 565 A CA 0.570 52.598 52.037 -0.015 0.000 0.823 565 A CB -0.316 18.670 19.000 -0.023 0.000 0.846 565 A HN 0.261 nan 8.150 nan 0.000 0.486 566 G N -0.796 108.000 108.800 -0.006 0.000 2.136 566 G HA2 -0.216 3.745 3.960 0.002 0.000 0.242 566 G HA3 -0.216 3.745 3.960 0.002 0.000 0.242 566 G C 0.021 174.924 174.900 0.005 0.000 0.989 566 G CA 0.305 45.406 45.100 0.001 0.000 0.682 566 G HN 0.466 nan 8.290 nan 0.000 0.522 567 I N 0.392 120.961 120.570 -0.001 0.000 2.385 567 I HA 0.363 4.534 4.170 0.002 0.000 0.294 567 I C 1.051 177.171 176.117 0.004 0.000 0.988 567 I CA -0.866 60.437 61.300 0.004 0.000 1.265 567 I CB 1.114 39.110 38.000 -0.007 0.000 1.388 567 I HN -0.042 nan 8.210 nan 0.000 0.480 568 R N 4.902 125.409 120.500 0.011 0.000 2.325 568 R HA 0.368 4.709 4.340 0.002 0.000 0.323 568 R C -0.782 175.520 176.300 0.003 0.000 1.177 568 R CA -0.152 55.953 56.100 0.007 0.000 1.018 568 R CB 0.759 31.063 30.300 0.007 0.000 1.070 568 R HN 0.393 nan 8.270 nan 0.000 0.495 569 V N 3.643 123.553 119.914 -0.006 0.000 2.914 569 V HA 0.556 4.677 4.120 0.002 0.000 0.314 569 V C -1.198 174.881 176.094 -0.024 0.000 1.084 569 V CA -0.793 61.497 62.300 -0.018 0.000 0.963 569 V CB 2.099 33.907 31.823 -0.025 0.000 1.025 569 V HN 0.736 nan 8.190 nan 0.000 0.432 570 K N 4.742 125.118 120.400 -0.041 0.000 2.464 570 K HA 0.901 5.222 4.320 0.002 0.000 0.253 570 K C -1.017 175.548 176.600 -0.058 0.000 0.933 570 K CA -0.661 55.602 56.287 -0.039 0.000 0.801 570 K CB 2.358 34.839 32.500 -0.031 0.000 1.271 570 K HN 0.863 nan 8.250 nan 0.000 0.430 571 A N 1.590 124.390 122.820 -0.033 0.000 2.301 571 A HA 0.316 4.637 4.320 0.002 0.000 0.312 571 A C -1.029 176.553 177.584 -0.002 0.000 1.182 571 A CA -0.490 51.532 52.037 -0.026 0.000 0.826 571 A CB 0.765 19.757 19.000 -0.013 0.000 1.134 571 A HN 0.789 nan 8.150 nan 0.000 0.501 572 D N 2.879 123.285 120.400 0.010 0.000 2.462 572 D HA 0.378 5.019 4.640 0.002 0.000 0.249 572 D C -0.191 176.157 176.300 0.080 0.000 1.117 572 D CA -0.141 53.904 54.000 0.075 0.000 0.900 572 D CB 0.511 41.403 40.800 0.153 0.000 1.039 572 D HN 0.394 nan 8.370 nan 0.000 0.516 573 L N 2.826 124.088 121.223 0.066 0.000 2.872 573 L HA 0.325 4.666 4.340 0.002 0.000 0.245 573 L C 1.245 178.149 176.870 0.057 0.000 1.211 573 L CA -0.376 54.498 54.840 0.057 0.000 1.013 573 L CB 0.051 42.135 42.059 0.041 0.000 1.326 573 L HN 0.008 nan 8.230 nan 0.000 0.525 574 R N 0.600 121.145 120.500 0.074 0.000 2.784 574 R HA -0.044 4.297 4.340 0.002 0.000 0.266 574 R C 0.511 176.836 176.300 0.042 0.000 1.044 574 R CA -0.135 56.002 56.100 0.061 0.000 1.151 574 R CB 0.240 30.593 30.300 0.087 0.000 1.037 574 R HN -0.034 nan 8.270 nan 0.000 0.478 575 N N 1.874 120.582 118.700 0.012 0.000 3.178 575 N HA -0.019 4.722 4.740 0.002 0.000 0.300 575 N C -1.187 174.294 175.510 -0.048 0.000 1.242 575 N CA 0.253 53.297 53.050 -0.011 0.000 1.192 575 N CB 0.250 38.725 38.487 -0.020 0.000 1.463 575 N HN 0.333 nan 8.380 nan 0.000 0.539 576 E N 0.555 120.738 120.200 -0.027 0.000 2.393 576 E HA 0.270 4.621 4.350 0.002 0.000 0.273 576 E C -0.490 176.114 176.600 0.005 0.000 0.918 576 E CA -0.731 55.615 56.400 -0.090 0.000 0.773 576 E CB 1.422 31.078 29.700 -0.073 0.000 1.275 576 E HN 0.279 nan 8.360 nan 0.000 0.451 577 K N 0.990 121.387 120.400 -0.005 0.000 2.382 577 K HA 0.052 4.373 4.320 0.002 0.000 0.275 577 K C 1.294 177.978 176.600 0.141 0.000 1.009 577 K CA -0.188 56.137 56.287 0.064 0.000 0.970 577 K CB 0.713 33.249 32.500 0.061 0.000 0.934 577 K HN 0.346 nan 8.250 nan 0.000 0.479 578 I N 3.096 123.731 120.570 0.109 0.000 2.264 578 I HA -0.182 3.988 4.170 0.002 0.000 0.248 578 I C 1.838 178.031 176.117 0.127 0.000 1.111 578 I CA 1.835 63.205 61.300 0.117 0.000 1.382 578 I CB -0.560 37.492 38.000 0.087 0.000 1.060 578 I HN 0.872 nan 8.210 nan 0.000 0.418 579 G N -0.720 108.151 108.800 0.118 0.000 2.443 579 G HA2 -0.307 3.654 3.960 0.002 0.000 0.219 579 G HA3 -0.307 3.654 3.960 0.002 0.000 0.219 579 G C 1.643 176.615 174.900 0.121 0.000 1.131 579 G CA 0.784 45.945 45.100 0.102 0.000 0.775 579 G HN 0.483 nan 8.290 nan 0.000 0.547 580 F N 1.293 121.248 119.950 0.008 0.000 2.149 580 F HA 0.165 4.693 4.527 0.001 0.000 0.294 580 F C 2.641 178.424 175.800 -0.028 0.000 1.095 580 F CA 1.368 59.361 58.000 -0.011 0.000 1.276 580 F CB 0.025 39.019 39.000 -0.010 0.000 1.023 580 F HN 0.008 nan 8.300 nan 0.000 0.480 581 K N 0.536 121.047 120.400 0.185 0.000 2.026 581 K HA -0.154 4.167 4.320 0.002 0.000 0.208 581 K C 2.081 178.686 176.600 0.007 0.000 1.048 581 K CA 2.086 58.422 56.287 0.081 0.000 0.929 581 K CB -0.430 32.210 32.500 0.233 0.000 0.713 581 K HN 0.339 nan 8.250 nan 0.000 0.439 582 I N 0.858 121.471 120.570 0.072 0.000 2.208 582 I HA -0.289 3.882 4.170 0.002 0.000 0.245 582 I C 2.614 178.714 176.117 -0.029 0.000 1.097 582 I CA 1.050 62.393 61.300 0.071 0.000 1.363 582 I CB -0.206 37.833 38.000 0.064 0.000 1.051 582 I HN 0.095 nan 8.210 nan 0.000 0.413 583 R N 1.341 121.776 120.500 -0.109 0.000 2.081 583 R HA -0.212 4.129 4.340 0.002 0.000 0.235 583 R C 2.094 178.246 176.300 -0.247 0.000 1.131 583 R CA 1.816 57.821 56.100 -0.158 0.000 0.960 583 R CB -0.543 29.648 30.300 -0.182 0.000 0.856 583 R HN 0.442 nan 8.270 nan 0.000 0.436 584 E N -0.913 119.035 120.200 -0.420 0.000 2.038 584 E HA -0.247 4.103 4.350 0.002 0.000 0.195 584 E C 1.598 177.963 176.600 -0.392 0.000 1.000 584 E CA 1.770 57.873 56.400 -0.496 0.000 0.803 584 E CB -0.162 29.118 29.700 -0.700 0.000 0.750 584 E HN 0.660 nan 8.360 nan 0.000 0.448 585 H N -0.966 118.043 119.070 -0.102 0.000 2.462 585 H HA -0.001 4.556 4.556 0.001 0.000 0.292 585 H C 2.140 177.417 175.328 -0.084 0.000 1.049 585 H CA 1.490 57.495 56.048 -0.071 0.000 1.334 585 H CB 0.071 29.810 29.762 -0.039 0.000 1.404 585 H HN 0.115 nan 8.280 nan 0.000 0.544 586 T N 0.652 115.202 114.554 -0.007 0.000 2.777 586 T HA -0.096 4.255 4.350 0.002 0.000 0.266 586 T C 2.043 176.687 174.700 -0.093 0.000 1.040 586 T CA 0.849 62.928 62.100 -0.036 0.000 1.141 586 T CB -0.208 68.648 68.868 -0.019 0.000 0.868 586 T HN 0.229 nan 8.240 nan 0.000 0.444 587 L N 0.387 121.546 121.223 -0.107 0.000 2.191 587 L HA -0.013 4.328 4.340 0.002 0.000 0.212 587 L C 2.593 179.382 176.870 -0.134 0.000 1.103 587 L CA 0.850 55.620 54.840 -0.118 0.000 0.769 587 L CB -0.207 41.781 42.059 -0.119 0.000 0.908 587 L HN 0.007 nan 8.230 nan 0.000 0.438 588 R N 0.381 120.814 120.500 -0.111 0.000 2.313 588 R HA 0.044 4.385 4.340 0.002 0.000 0.199 588 R C 0.133 176.361 176.300 -0.120 0.000 0.958 588 R CA 0.021 56.074 56.100 -0.079 0.000 1.047 588 R CB -0.032 30.259 30.300 -0.014 0.000 0.955 588 R HN 0.198 nan 8.270 nan 0.000 0.481 589 R N -0.912 119.457 120.500 -0.218 0.000 3.531 589 R HA -0.113 4.228 4.340 0.002 0.000 0.280 589 R C -0.577 175.612 176.300 -0.186 0.000 1.130 589 R CA 0.307 56.191 56.100 -0.360 0.000 0.757 589 R CB -3.228 26.726 30.300 -0.577 0.000 1.218 589 R HN -0.022 nan 8.270 nan 0.000 0.454 590 V N 1.627 121.488 119.914 -0.089 0.000 2.479 590 V HA 0.027 4.148 4.120 0.002 0.000 0.281 590 V C -0.738 175.299 176.094 -0.094 0.000 1.031 590 V CA -0.994 61.278 62.300 -0.046 0.000 1.038 590 V CB 1.258 33.085 31.823 0.006 0.000 0.981 590 V HN 0.067 nan 8.190 nan 0.000 0.478 591 P HA -0.128 nan 4.420 nan 0.000 0.215 591 P C -0.450 176.510 177.300 -0.567 0.000 1.163 591 P CA 1.600 64.499 63.100 -0.336 0.000 0.894 591 P CB 0.091 31.637 31.700 -0.256 0.000 0.791 592 Y N -2.403 117.902 120.300 0.008 0.000 2.462 592 Y HA 0.552 5.103 4.550 0.001 0.000 0.346 592 Y C 0.212 176.106 175.900 -0.009 0.000 0.976 592 Y CA -0.858 57.246 58.100 0.006 0.000 1.044 592 Y CB 1.431 39.893 38.460 0.003 0.000 1.230 592 Y HN -0.279 nan 8.280 nan 0.000 0.455 593 M N 4.505 124.195 119.600 0.150 0.000 2.197 593 M HA 0.491 4.972 4.480 0.002 0.000 0.301 593 M C -1.513 174.838 176.300 0.084 0.000 0.987 593 M CA -0.326 55.021 55.300 0.077 0.000 0.921 593 M CB 1.645 34.284 32.600 0.065 0.000 1.569 593 M HN 0.403 nan 8.290 nan 0.000 0.431 594 L N 4.084 125.338 121.223 0.051 0.000 2.296 594 L HA 0.664 5.004 4.340 0.002 0.000 0.286 594 L C -0.755 176.145 176.870 0.051 0.000 1.023 594 L CA -1.036 53.833 54.840 0.049 0.000 0.812 594 L CB 1.433 43.505 42.059 0.022 0.000 1.223 594 L HN 0.384 nan 8.230 nan 0.000 0.421 595 V N 2.030 121.984 119.914 0.067 0.000 2.435 595 V HA 0.326 4.447 4.120 0.002 0.000 0.290 595 V C -0.260 175.889 176.094 0.093 0.000 1.030 595 V CA -0.460 61.885 62.300 0.075 0.000 0.881 595 V CB 1.832 33.698 31.823 0.071 0.000 0.983 595 V HN 0.840 nan 8.190 nan 0.000 0.445 596 C N 4.687 124.053 119.300 0.109 0.000 2.291 596 C HA 0.800 5.261 4.460 0.002 0.000 0.322 596 C C 0.969 176.016 174.990 0.096 0.000 1.205 596 C CA -0.648 58.460 59.018 0.150 0.000 1.495 596 C CB -0.027 27.877 27.740 0.273 0.000 2.127 596 C HN 1.071 nan 8.230 nan 0.000 0.452 597 G N 1.780 110.613 108.800 0.055 0.000 2.705 597 G HA2 0.365 4.326 3.960 0.002 0.000 0.299 597 G HA3 0.365 4.326 3.960 0.002 0.000 0.299 597 G C 0.366 175.254 174.900 -0.020 0.000 1.315 597 G CA -0.183 44.931 45.100 0.023 0.000 1.045 597 G HN 0.573 nan 8.290 nan 0.000 0.517 598 D N -0.245 120.138 120.400 -0.028 0.000 2.123 598 D HA -0.149 4.492 4.640 0.002 0.000 0.196 598 D C 2.411 178.661 176.300 -0.083 0.000 0.992 598 D CA 1.405 55.369 54.000 -0.060 0.000 0.833 598 D CB 0.042 40.819 40.800 -0.039 0.000 0.954 598 D HN 0.657 nan 8.370 nan 0.000 0.455 599 K N 0.964 121.333 120.400 -0.052 0.000 2.147 599 K HA -0.149 4.172 4.320 0.002 0.000 0.205 599 K C 1.718 178.274 176.600 -0.074 0.000 1.049 599 K CA 1.103 57.360 56.287 -0.051 0.000 0.936 599 K CB -0.056 32.430 32.500 -0.023 0.000 0.722 599 K HN -0.086 nan 8.250 nan 0.000 0.446 600 E N 1.223 121.378 120.200 -0.075 0.000 2.047 600 E HA -0.086 4.265 4.350 0.002 0.000 0.191 600 E C 2.085 178.499 176.600 -0.311 0.000 0.987 600 E CA 1.165 57.520 56.400 -0.074 0.000 0.799 600 E CB -0.226 29.499 29.700 0.043 0.000 0.752 600 E HN 0.128 nan 8.360 nan 0.000 0.449 601 V N 1.573 121.177 119.914 -0.517 0.000 2.295 601 V HA -0.235 3.886 4.120 0.002 0.000 0.246 601 V C 2.012 177.825 176.094 -0.469 0.000 1.049 601 V CA 1.857 63.610 62.300 -0.912 0.000 1.024 601 V CB -0.481 30.996 31.823 -0.576 0.000 0.648 601 V HN 0.233 nan 8.190 nan 0.000 0.447 602 E N -0.016 120.034 120.200 -0.250 0.000 2.153 602 E HA -0.163 4.187 4.350 0.002 0.000 0.194 602 E C 2.423 178.961 176.600 -0.104 0.000 0.988 602 E CA 1.553 57.868 56.400 -0.141 0.000 0.811 602 E CB -0.381 29.265 29.700 -0.091 0.000 0.746 602 E HN 0.592 nan 8.360 nan 0.000 0.466 603 S N -0.862 114.776 115.700 -0.104 0.000 2.458 603 S HA 0.090 4.561 4.470 0.002 0.000 0.223 603 S C 1.452 176.043 174.600 -0.016 0.000 1.019 603 S CA 1.192 59.364 58.200 -0.047 0.000 0.937 603 S CB 0.013 63.195 63.200 -0.029 0.000 0.788 603 S HN 0.363 nan 8.310 nan 0.000 0.511 604 G N 1.148 109.934 108.800 -0.023 0.000 2.137 604 G HA2 -0.208 3.753 3.960 0.002 0.000 0.237 604 G HA3 -0.208 3.753 3.960 0.002 0.000 0.237 604 G C -0.034 174.966 174.900 0.168 0.000 1.002 604 G CA 0.550 45.717 45.100 0.111 0.000 0.702 604 G HN 0.587 nan 8.290 nan 0.000 0.515 605 K N -1.245 119.241 120.400 0.142 0.000 2.312 605 K HA 0.863 5.184 4.320 0.002 0.000 0.236 605 K C -0.024 176.683 176.600 0.177 0.000 1.079 605 K CA -0.453 55.909 56.287 0.124 0.000 0.900 605 K CB 2.481 35.018 32.500 0.062 0.000 1.297 605 K HN 0.726 nan 8.250 nan 0.000 0.498 606 V N -2.574 117.407 119.914 0.112 0.000 2.971 606 V HA 0.737 4.858 4.120 0.002 0.000 0.309 606 V C -1.143 174.994 176.094 0.071 0.000 1.130 606 V CA -1.233 61.133 62.300 0.110 0.000 0.964 606 V CB 1.499 33.367 31.823 0.074 0.000 1.029 606 V HN 0.816 nan 8.190 nan 0.000 0.427 607 A N 3.087 125.951 122.820 0.073 0.000 2.309 607 A HA 0.795 5.116 4.320 0.002 0.000 0.290 607 A C -0.295 177.328 177.584 0.064 0.000 1.206 607 A CA -0.477 51.596 52.037 0.061 0.000 0.850 607 A CB 0.658 19.693 19.000 0.059 0.000 1.118 607 A HN 1.399 nan 8.150 nan 0.000 0.523 608 V N 4.304 124.258 119.914 0.065 0.000 2.459 608 V HA 0.715 4.836 4.120 0.002 0.000 0.295 608 V C 0.234 176.391 176.094 0.106 0.000 1.029 608 V CA -0.622 61.731 62.300 0.089 0.000 0.874 608 V CB 1.285 33.156 31.823 0.080 0.000 0.985 608 V HN 1.112 nan 8.190 nan 0.000 0.438 609 R N 1.841 122.415 120.500 0.124 0.000 2.836 609 R HA 0.852 5.193 4.340 0.002 0.000 0.269 609 R C -0.638 175.724 176.300 0.103 0.000 1.010 609 R CA -0.596 55.566 56.100 0.103 0.000 0.930 609 R CB 2.193 32.536 30.300 0.072 0.000 1.218 609 R HN 0.658 nan 8.270 nan 0.000 0.473 610 T N -2.050 112.534 114.554 0.049 0.000 2.949 610 T HA 0.300 4.651 4.350 0.002 0.000 0.287 610 T C 1.022 175.710 174.700 -0.018 0.000 1.034 610 T CA -1.010 61.063 62.100 -0.046 0.000 1.018 610 T CB 1.674 70.483 68.868 -0.098 0.000 1.135 610 T HN 0.834 nan 8.240 nan 0.000 0.532 611 R N 0.222 120.696 120.500 -0.044 0.000 2.241 611 R HA 0.042 4.383 4.340 0.002 0.000 0.224 611 R C 1.512 177.901 176.300 0.148 0.000 1.101 611 R CA 0.372 56.489 56.100 0.029 0.000 0.995 611 R CB -0.206 30.081 30.300 -0.022 0.000 0.870 611 R HN 0.339 nan 8.270 nan 0.000 0.463 612 R N 0.323 120.892 120.500 0.116 0.000 2.297 612 R HA 0.093 4.434 4.340 0.002 0.000 0.197 612 R C 1.012 177.344 176.300 0.053 0.000 0.943 612 R CA 0.813 56.970 56.100 0.094 0.000 1.038 612 R CB 0.377 30.687 30.300 0.017 0.000 0.957 612 R HN 0.617 nan 8.270 nan 0.000 0.484 613 G N 1.414 110.242 108.800 0.047 0.000 2.144 613 G HA2 -0.294 3.667 3.960 0.002 0.000 0.218 613 G HA3 -0.294 3.667 3.960 0.002 0.000 0.218 613 G C 0.050 174.969 174.900 0.033 0.000 0.988 613 G CA 0.158 45.281 45.100 0.037 0.000 0.659 613 G HN 0.307 nan 8.290 nan 0.000 0.522 614 K N 0.927 121.347 120.400 0.033 0.000 2.276 614 K HA 0.420 4.741 4.320 0.002 0.000 0.283 614 K C -0.796 175.834 176.600 0.050 0.000 1.044 614 K CA -0.486 55.823 56.287 0.037 0.000 0.944 614 K CB 0.566 33.089 32.500 0.038 0.000 1.012 614 K HN 0.046 nan 8.250 nan 0.000 0.472 615 D N 5.204 125.632 120.400 0.047 0.000 2.373 615 D HA 0.119 4.760 4.640 0.002 0.000 0.227 615 D C 0.421 176.753 176.300 0.053 0.000 1.091 615 D CA -0.246 53.784 54.000 0.051 0.000 0.840 615 D CB 0.863 41.687 40.800 0.041 0.000 1.060 615 D HN 0.554 nan 8.370 nan 0.000 0.502 616 L N 2.986 124.248 121.223 0.066 0.000 2.592 616 L HA 0.285 4.626 4.340 0.002 0.000 0.227 616 L C 1.560 178.458 176.870 0.047 0.000 1.127 616 L CA 0.097 54.974 54.840 0.061 0.000 0.884 616 L CB -0.620 41.488 42.059 0.081 0.000 1.065 616 L HN 0.617 nan 8.230 nan 0.000 0.457 617 G N 0.208 109.036 108.800 0.046 0.000 2.645 617 G HA2 -0.254 3.707 3.960 0.002 0.000 0.239 617 G HA3 -0.254 3.707 3.960 0.002 0.000 0.239 617 G C -0.252 174.671 174.900 0.038 0.000 1.331 617 G CA -0.381 44.742 45.100 0.038 0.000 0.890 617 G HN 0.166 nan 8.290 nan 0.000 0.572 618 S N 0.446 116.165 115.700 0.032 0.000 2.523 618 S HA 0.666 5.137 4.470 0.002 0.000 0.275 618 S C 0.509 175.125 174.600 0.027 0.000 1.281 618 S CA 0.198 58.418 58.200 0.032 0.000 1.050 618 S CB 0.764 63.981 63.200 0.029 0.000 0.937 618 S HN 0.576 nan 8.310 nan 0.000 0.492 619 M N 1.876 121.492 119.600 0.027 0.000 2.572 619 M HA 0.375 4.856 4.480 0.002 0.000 0.299 619 M C -0.998 175.313 176.300 0.020 0.000 1.205 619 M CA -0.896 54.413 55.300 0.016 0.000 0.876 619 M CB 1.654 34.255 32.600 0.003 0.000 1.728 619 M HN 0.403 nan 8.290 nan 0.000 0.458 620 D N 1.271 121.679 120.400 0.013 0.000 2.389 620 D HA 0.079 4.719 4.640 0.002 0.000 0.247 620 D C 1.015 177.319 176.300 0.006 0.000 1.128 620 D CA 0.071 54.081 54.000 0.017 0.000 0.884 620 D CB 1.928 42.734 40.800 0.010 0.000 1.194 620 D HN 0.308 nan 8.370 nan 0.000 0.441 621 V N 3.465 123.388 119.914 0.016 0.000 2.332 621 V HA -0.290 3.830 4.120 0.002 0.000 0.248 621 V C 1.950 178.030 176.094 -0.024 0.000 1.055 621 V CA 1.500 63.796 62.300 -0.007 0.000 1.038 621 V CB -0.337 31.483 31.823 -0.006 0.000 0.651 621 V HN 0.499 nan 8.190 nan 0.000 0.450 622 N N -0.270 118.422 118.700 -0.014 0.000 2.309 622 N HA -0.152 4.589 4.740 0.002 0.000 0.182 622 N C 1.865 177.359 175.510 -0.026 0.000 1.018 622 N CA 1.195 54.233 53.050 -0.020 0.000 0.876 622 N CB -0.218 38.262 38.487 -0.011 0.000 0.972 622 N HN 0.657 nan 8.380 nan 0.000 0.434 623 E N 0.904 121.090 120.200 -0.024 0.000 2.047 623 E HA -0.126 4.225 4.350 0.002 0.000 0.191 623 E C 1.869 178.440 176.600 -0.050 0.000 0.987 623 E CA 1.258 57.641 56.400 -0.029 0.000 0.799 623 E CB 0.218 29.907 29.700 -0.020 0.000 0.752 623 E HN 0.204 nan 8.360 nan 0.000 0.449 624 V N -0.534 119.343 119.914 -0.061 0.000 2.358 624 V HA -0.217 3.904 4.120 0.002 0.000 0.246 624 V C 2.328 178.354 176.094 -0.114 0.000 1.047 624 V CA 1.427 63.663 62.300 -0.106 0.000 1.035 624 V CB -0.727 31.030 31.823 -0.110 0.000 0.658 624 V HN 0.221 nan 8.190 nan 0.000 0.452 625 I N 0.605 121.128 120.570 -0.080 0.000 2.179 625 I HA -0.230 3.941 4.170 0.002 0.000 0.242 625 I C 2.885 178.966 176.117 -0.061 0.000 1.088 625 I CA 2.319 63.578 61.300 -0.069 0.000 1.357 625 I CB -0.467 37.504 38.000 -0.049 0.000 1.051 625 I HN 0.378 nan 8.210 nan 0.000 0.409 626 E N 0.740 120.909 120.200 -0.050 0.000 2.106 626 E HA -0.212 4.139 4.350 0.002 0.000 0.192 626 E C 2.165 178.737 176.600 -0.047 0.000 0.984 626 E CA 1.044 57.419 56.400 -0.040 0.000 0.806 626 E CB 0.046 29.728 29.700 -0.031 0.000 0.750 626 E HN 0.414 nan 8.360 nan 0.000 0.458 627 K N 0.392 120.754 120.400 -0.064 0.000 2.097 627 K HA -0.079 4.242 4.320 0.002 0.000 0.205 627 K C 2.141 178.692 176.600 -0.083 0.000 1.050 627 K CA 0.783 57.028 56.287 -0.070 0.000 0.938 627 K CB -0.008 32.438 32.500 -0.090 0.000 0.718 627 K HN 0.097 nan 8.250 nan 0.000 0.442 628 L N 1.007 122.159 121.223 -0.118 0.000 2.056 628 L HA -0.207 4.134 4.340 0.002 0.000 0.207 628 L C 2.502 179.351 176.870 -0.036 0.000 1.078 628 L CA 1.318 56.094 54.840 -0.106 0.000 0.749 628 L CB -0.408 41.569 42.059 -0.136 0.000 0.901 628 L HN 0.236 nan 8.230 nan 0.000 0.433 629 Q N -0.521 119.258 119.800 -0.035 0.000 2.124 629 Q HA -0.290 4.051 4.340 0.002 0.000 0.202 629 Q C 2.202 178.194 176.000 -0.014 0.000 0.977 629 Q CA 1.662 57.455 55.803 -0.018 0.000 0.850 629 Q CB -0.134 28.591 28.738 -0.021 0.000 0.901 629 Q HN 0.348 nan 8.270 nan 0.000 0.429 630 Q N 1.263 121.051 119.800 -0.020 0.000 2.079 630 Q HA -0.195 4.146 4.340 0.002 0.000 0.200 630 Q C 1.638 177.631 176.000 -0.013 0.000 0.974 630 Q CA 1.739 57.531 55.803 -0.019 0.000 0.840 630 Q CB -0.071 28.655 28.738 -0.019 0.000 0.898 630 Q HN 0.392 nan 8.270 nan 0.000 0.430 631 E N -0.629 119.574 120.200 0.004 0.000 2.106 631 E HA -0.150 4.200 4.350 0.002 0.000 0.192 631 E C 1.869 178.496 176.600 0.044 0.000 0.984 631 E CA 1.205 57.626 56.400 0.034 0.000 0.806 631 E CB -0.117 29.629 29.700 0.077 0.000 0.750 631 E HN 0.505 nan 8.360 nan 0.000 0.458 632 I N 0.300 120.900 120.570 0.050 0.000 2.193 632 I HA -0.221 3.950 4.170 0.002 0.000 0.240 632 I C 2.834 178.947 176.117 -0.008 0.000 1.084 632 I CA 0.919 62.265 61.300 0.076 0.000 1.365 632 I CB -0.294 37.752 38.000 0.076 0.000 1.064 632 I HN 0.070 nan 8.210 nan 0.000 0.410 633 R N 1.098 121.581 120.500 -0.029 0.000 2.105 633 R HA -0.184 4.157 4.340 0.002 0.000 0.239 633 R C 2.264 178.492 176.300 -0.120 0.000 1.135 633 R CA 2.017 58.080 56.100 -0.061 0.000 0.967 633 R CB -0.141 30.136 30.300 -0.038 0.000 0.861 633 R HN 0.458 nan 8.270 nan 0.000 0.442 634 S N -0.336 115.293 115.700 -0.118 0.000 2.558 634 S HA 0.088 4.559 4.470 0.002 0.000 0.217 634 S C 0.372 174.806 174.600 -0.277 0.000 0.975 634 S CA -0.070 58.039 58.200 -0.152 0.000 0.912 634 S CB -0.013 63.134 63.200 -0.089 0.000 0.776 634 S HN 0.382 nan 8.310 nan 0.000 0.526 635 R N 1.072 121.343 120.500 -0.381 0.000 3.333 635 R HA -0.122 4.219 4.340 0.002 0.000 0.256 635 R C -0.208 175.892 176.300 -0.333 0.000 1.010 635 R CA 0.682 56.317 56.100 -0.776 0.000 0.680 635 R CB -2.604 26.767 30.300 -1.549 0.000 1.102 635 R HN 0.521 nan 8.270 nan 0.000 0.440 636 S N -0.104 115.546 115.700 -0.083 0.000 2.562 636 S HA 0.216 4.687 4.470 0.002 0.000 0.281 636 S C 1.470 176.111 174.600 0.068 0.000 1.333 636 S CA -0.507 57.688 58.200 -0.008 0.000 1.052 636 S CB 0.742 63.951 63.200 0.015 0.000 0.884 636 S HN 0.401 nan 8.310 nan 0.000 0.506 637 L N 2.879 124.129 121.223 0.045 0.000 2.509 637 L HA 0.203 4.544 4.340 0.002 0.000 0.222 637 L C 0.515 177.405 176.870 0.034 0.000 1.123 637 L CA 0.513 55.383 54.840 0.050 0.000 0.856 637 L CB -0.048 42.060 42.059 0.081 0.000 0.985 637 L HN 0.420 nan 8.230 nan 0.000 0.456 638 K N 0.444 120.870 120.400 0.043 0.000 2.203 638 K HA 0.434 4.754 4.320 0.002 0.000 0.251 638 K C -0.633 176.009 176.600 0.069 0.000 0.944 638 K CA -0.396 55.917 56.287 0.043 0.000 0.829 638 K CB 1.920 34.444 32.500 0.040 0.000 1.125 638 K HN -0.042 nan 8.250 nan 0.000 0.430 639 Q N 0.691 120.535 119.800 0.074 0.000 2.212 639 Q HA 0.286 4.627 4.340 0.002 0.000 0.238 639 Q C -0.383 175.719 176.000 0.169 0.000 0.955 639 Q CA -1.145 54.750 55.803 0.153 0.000 0.906 639 Q CB 0.719 29.493 28.738 0.060 0.000 1.215 639 Q HN 0.212 nan 8.270 nan 0.000 0.478 640 L N 2.922 124.303 121.223 0.263 0.000 2.806 640 L HA -0.107 4.233 4.340 0.002 0.000 0.282 640 L C 0.336 177.276 176.870 0.117 0.000 1.166 640 L CA 1.793 56.728 54.840 0.159 0.000 0.969 640 L CB -1.934 40.215 42.059 0.150 0.000 1.304 640 L HN 0.817 nan 8.230 nan 0.000 0.474 641 E N 2.119 122.363 120.200 0.073 0.000 3.439 641 E HA -0.047 4.304 4.350 0.002 0.000 0.149 641 E C 0.171 176.800 176.600 0.048 0.000 1.846 641 E CA 1.090 57.522 56.400 0.053 0.000 0.770 641 E CB -1.962 nan 29.700 nan 0.000 1.082 641 E HN 0.885 nan 8.360 nan 0.000 0.357 642 E N 0.000 120.223 120.200 0.038 0.000 2.725 642 E HA 0.000 4.351 4.350 0.002 0.000 0.291 642 E CA 0.000 56.416 56.400 0.026 0.000 0.976 642 E CB 0.000 29.714 29.700 0.023 0.000 0.812 642 E HN 0.000 nan 8.360 nan 0.000 0.440