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_A DATA FIRST_RESID 242 DATA SEQUENCE RDHRKIGKQL DLYHMQEEAP GMVFWHNDGW TIFRELEVFV RSKLKEYQYQ DATA SEQUENCE EVKGPFMMDR VLWEKTGHWD NYKDAMFTTS SENREYCIKP MNCPGHVQIF DATA SEQUENCE NQGLKSYRDL PLRMAEFGSC HRNEPSGSLH GLMRVRGFTQ DDAHIFCTEE DATA SEQUENCE QIRDEVNGCI RLVYDMYSTF GFEKIVVKLS TRPEKRIGSD EMWDRAEADL DATA SEQUENCE AVALEENNIP FEYQLGEGAF YGPKIEFTLY DCLDRAWQCG TVQLDFSLPS DATA SEQUENCE RLSASYVGED NERKVPVMIH RAILGSMERF IGILTEEFAG FFPTWLAPVQ DATA SEQUENCE VVIMNITDSQ SEYVNELTQK LSNAGIRVKA DLRNEKIGFK IREHTLRRVP DATA SEQUENCE YMLVCGDKEV ESGKVAVRTR RGKDLGSMDV NEVIEKLQQE IRSRSLKQLE DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 242 R HA 0.000 nan 4.340 nan 0.000 0.208 242 R C 0.000 176.330 176.300 0.050 0.000 0.893 242 R CA 0.000 56.125 56.100 0.042 0.000 0.921 242 R CB 0.000 30.327 30.300 0.045 0.000 0.687 243 D N 3.043 123.466 120.400 0.038 0.000 2.487 243 D HA -0.054 4.587 4.640 0.002 0.000 0.243 243 D C 1.794 178.093 176.300 -0.002 0.000 1.154 243 D CA 0.280 54.297 54.000 0.028 0.000 0.876 243 D CB 0.645 41.432 40.800 -0.022 0.000 1.161 243 D HN 0.240 nan 8.370 nan 0.000 0.478 244 H N 4.330 123.405 119.070 0.009 0.000 2.489 244 H HA -0.066 4.492 4.556 0.003 0.000 0.293 244 H C 1.280 176.651 175.328 0.071 0.000 1.066 244 H CA 0.956 57.023 56.048 0.032 0.000 1.305 244 H CB 0.037 29.803 29.762 0.006 0.000 1.386 244 H HN 0.459 nan 8.280 nan 0.000 0.551 245 R N 0.788 120.936 120.500 -0.587 0.000 2.090 245 R HA -0.026 4.316 4.340 0.002 0.000 0.228 245 R C 2.549 178.730 176.300 -0.197 0.000 1.110 245 R CA 1.202 57.089 56.100 -0.356 0.000 0.973 245 R CB 0.024 30.078 30.300 -0.411 0.000 0.869 245 R HN 0.299 nan 8.270 nan 0.000 0.440 246 K N 1.170 121.481 120.400 -0.148 0.000 2.062 246 K HA -0.060 4.261 4.320 0.002 0.000 0.205 246 K C 1.969 178.528 176.600 -0.069 0.000 1.051 246 K CA 1.106 57.335 56.287 -0.097 0.000 0.941 246 K CB 0.047 32.508 32.500 -0.065 0.000 0.719 246 K HN 0.064 nan 8.250 nan 0.000 0.440 247 I N 0.638 121.190 120.570 -0.030 0.000 2.315 247 I HA -0.165 4.006 4.170 0.002 0.000 0.248 247 I C 2.403 178.540 176.117 0.033 0.000 1.117 247 I CA 1.285 62.588 61.300 0.006 0.000 1.404 247 I CB -0.514 37.508 38.000 0.037 0.000 1.071 247 I HN 0.368 nan 8.210 nan 0.000 0.419 248 G N 0.733 109.562 108.800 0.048 0.000 2.422 248 G HA2 -0.281 3.681 3.960 0.002 0.000 0.218 248 G HA3 -0.281 3.681 3.960 0.002 0.000 0.218 248 G C 1.726 176.528 174.900 -0.164 0.000 1.146 248 G CA 0.738 45.855 45.100 0.028 0.000 0.769 248 G HN 0.314 nan 8.290 nan 0.000 0.547 249 K N 0.016 120.296 120.400 -0.200 0.000 2.031 249 K HA -0.065 4.257 4.320 0.002 0.000 0.205 249 K C 2.501 179.044 176.600 -0.095 0.000 1.049 249 K CA 1.365 57.540 56.287 -0.187 0.000 0.939 249 K CB -0.222 32.176 32.500 -0.170 0.000 0.717 249 K HN 0.409 nan 8.250 nan 0.000 0.438 250 Q N 0.459 120.220 119.800 -0.066 0.000 2.124 250 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 250 Q C 1.491 177.480 176.000 -0.019 0.000 0.977 250 Q CA 1.295 57.071 55.803 -0.044 0.000 0.850 250 Q CB 0.104 28.813 28.738 -0.047 0.000 0.901 250 Q HN 0.363 nan 8.270 nan 0.000 0.429 251 L N 0.277 121.506 121.223 0.010 0.000 2.628 251 L HA 0.133 4.475 4.340 0.002 0.000 0.229 251 L C 0.025 176.938 176.870 0.071 0.000 1.137 251 L CA 0.010 54.883 54.840 0.053 0.000 0.909 251 L CB -0.076 42.053 42.059 0.116 0.000 1.137 251 L HN 0.276 nan 8.230 nan 0.000 0.470 252 D N 0.704 121.125 120.400 0.036 0.000 2.689 252 D HA -0.210 4.431 4.640 0.002 0.000 0.237 252 D C 0.849 177.212 176.300 0.105 0.000 1.148 252 D CA 0.526 54.569 54.000 0.071 0.000 0.656 252 D CB -0.876 40.005 40.800 0.134 0.000 1.050 252 D HN 0.286 nan 8.370 nan 0.000 0.426 253 L N -0.738 120.516 121.223 0.050 0.000 2.162 253 L HA 0.087 4.428 4.340 0.002 0.000 0.205 253 L C 1.175 178.151 176.870 0.178 0.000 1.086 253 L CA 0.913 55.882 54.840 0.215 0.000 0.778 253 L CB -0.227 42.052 42.059 0.366 0.000 0.928 253 L HN 0.452 nan 8.230 nan 0.000 0.446 254 Y N -2.279 117.810 120.300 -0.351 0.000 2.779 254 Y HA 0.559 5.110 4.550 0.002 0.000 0.340 254 Y C -0.875 174.710 175.900 -0.524 0.000 1.252 254 Y CA -1.702 56.045 58.100 -0.589 0.000 1.072 254 Y CB 0.696 38.797 38.460 -0.599 0.000 1.343 254 Y HN 0.020 nan 8.280 nan 0.000 0.450 255 H N 0.938 119.784 119.070 -0.374 0.000 3.017 255 H HA 0.746 5.302 4.556 0.001 0.000 0.346 255 H C -2.029 173.367 175.328 0.113 0.000 1.286 255 H CA -1.319 54.564 56.048 -0.274 0.000 1.120 255 H CB 1.989 31.633 29.762 -0.197 0.000 1.860 255 H HN 0.904 nan 8.280 nan 0.000 0.542 256 M N 1.546 121.144 119.600 -0.003 0.000 2.572 256 M HA 0.331 4.812 4.480 0.002 0.000 0.299 256 M C -1.157 175.211 176.300 0.113 0.000 1.205 256 M CA -0.662 54.675 55.300 0.063 0.000 0.876 256 M CB 3.350 36.016 32.600 0.111 0.000 1.728 256 M HN 0.766 nan 8.290 nan 0.000 0.458 257 Q N -0.361 119.526 119.800 0.145 0.000 2.511 257 Q HA 0.459 4.800 4.340 0.002 0.000 0.289 257 Q C -0.644 175.428 176.000 0.120 0.000 1.021 257 Q CA -0.890 54.982 55.803 0.116 0.000 0.785 257 Q CB 1.797 30.581 28.738 0.077 0.000 1.472 257 Q HN 0.673 nan 8.270 nan 0.000 0.411 258 E N 0.417 120.666 120.200 0.082 0.000 2.209 258 E HA -0.197 4.154 4.350 0.002 0.000 0.196 258 E C 0.999 177.648 176.600 0.083 0.000 0.993 258 E CA 1.525 57.969 56.400 0.073 0.000 0.819 258 E CB 0.261 29.991 29.700 0.050 0.000 0.745 258 E HN 0.556 nan 8.360 nan 0.000 0.477 259 E N -0.140 120.119 120.200 0.098 0.000 2.478 259 E HA -0.034 4.318 4.350 0.002 0.000 0.198 259 E C 0.378 177.042 176.600 0.106 0.000 1.046 259 E CA 0.489 56.947 56.400 0.096 0.000 0.870 259 E CB 0.391 30.150 29.700 0.100 0.000 0.818 259 E HN 0.141 nan 8.360 nan 0.000 0.527 260 A N 1.829 124.729 122.820 0.133 0.000 3.409 260 A HA 0.423 4.744 4.320 0.002 0.000 0.282 260 A C -2.764 174.875 177.584 0.092 0.000 1.064 260 A CA -1.334 50.757 52.037 0.091 0.000 0.889 260 A CB 0.435 19.473 19.000 0.064 0.000 1.251 260 A HN -0.124 nan 8.150 nan 0.000 0.538 261 P HA 0.235 nan 4.420 nan 0.000 0.261 261 P C 1.200 178.564 177.300 0.106 0.000 1.183 261 P CA 2.189 65.349 63.100 0.100 0.000 0.761 261 P CB 0.637 32.400 31.700 0.104 0.000 0.785 262 G N 2.404 111.261 108.800 0.095 0.000 2.203 262 G HA2 -0.236 3.725 3.960 0.002 0.000 0.263 262 G HA3 -0.236 3.725 3.960 0.002 0.000 0.263 262 G C -0.043 174.902 174.900 0.076 0.000 1.012 262 G CA -0.217 44.942 45.100 0.097 0.000 0.749 262 G HN 0.417 nan 8.290 nan 0.000 0.512 263 M N 0.370 119.986 119.600 0.027 0.000 2.243 263 M HA 0.496 4.978 4.480 0.002 0.000 0.324 263 M C 0.154 176.365 176.300 -0.149 0.000 1.031 263 M CA -1.034 54.232 55.300 -0.056 0.000 0.949 263 M CB 1.630 34.164 32.600 -0.110 0.000 1.615 263 M HN -0.096 nan 8.290 nan 0.000 0.430 264 V N 3.603 123.393 119.914 -0.206 0.000 2.546 264 V HA 0.369 4.491 4.120 0.002 0.000 0.284 264 V C -0.510 175.323 176.094 -0.434 0.000 1.050 264 V CA -0.272 61.816 62.300 -0.353 0.000 0.981 264 V CB 0.766 32.209 31.823 -0.633 0.000 0.990 264 V HN 0.601 nan 8.190 nan 0.000 0.474 265 F N 3.102 122.822 119.950 -0.383 0.000 2.332 265 F HA 0.399 4.927 4.527 0.002 0.000 0.368 265 F C -0.083 175.657 175.800 -0.101 0.000 1.110 265 F CA -0.369 57.497 58.000 -0.224 0.000 1.087 265 F CB 0.790 39.568 39.000 -0.371 0.000 1.235 265 F HN 0.470 nan 8.300 nan 0.000 0.470 266 W N 3.827 125.243 121.300 0.193 0.000 2.388 266 W HA 0.273 4.935 4.660 0.005 0.000 0.308 266 W C 0.422 177.152 176.519 0.350 0.000 1.263 266 W CA -0.305 57.187 57.345 0.245 0.000 1.286 266 W CB 0.168 29.716 29.460 0.147 0.000 1.294 266 W HN 0.401 nan 8.180 nan 0.000 0.493 267 H N 1.484 120.814 119.070 0.433 0.000 2.544 267 H HA -0.019 4.539 4.556 0.002 0.000 0.365 267 H C 1.580 177.099 175.328 0.318 0.000 1.268 267 H CA -0.446 55.781 56.048 0.297 0.000 1.400 267 H CB 0.446 30.345 29.762 0.229 0.000 1.538 267 H HN 0.436 nan 8.280 nan 0.000 0.597 268 N N 0.637 119.540 118.700 0.339 0.000 2.037 268 N HA -0.226 4.515 4.740 0.002 0.000 0.196 268 N C 0.557 176.238 175.510 0.286 0.000 1.034 268 N CA 1.958 55.175 53.050 0.278 0.000 0.861 268 N CB 0.066 38.656 38.487 0.172 0.000 1.039 268 N HN 0.502 nan 8.380 nan 0.000 0.427 269 D N -0.449 120.104 120.400 0.255 0.000 2.144 269 D HA -0.046 4.596 4.640 0.002 0.000 0.200 269 D C 1.841 178.262 176.300 0.202 0.000 0.978 269 D CA 1.252 55.362 54.000 0.183 0.000 0.833 269 D CB -0.825 40.064 40.800 0.149 0.000 0.961 269 D HN 0.496 nan 8.370 nan 0.000 0.470 270 G N -0.311 108.712 108.800 0.371 0.000 2.403 270 G HA2 -0.234 3.728 3.960 0.002 0.000 0.216 270 G HA3 -0.234 3.728 3.960 0.002 0.000 0.216 270 G C 1.443 176.565 174.900 0.369 0.000 1.154 270 G CA 0.086 45.490 45.100 0.506 0.000 0.784 270 G HN 0.317 nan 8.290 nan 0.000 0.538 271 W N 1.454 122.853 121.300 0.166 0.000 2.425 271 W HA -0.097 4.564 4.660 0.002 0.000 0.277 271 W C 2.057 178.527 176.519 -0.082 0.000 1.231 271 W CA 1.309 58.600 57.345 -0.089 0.000 1.248 271 W CB 0.046 29.490 29.460 -0.027 0.000 1.117 271 W HN 0.178 nan 8.180 nan 0.000 0.568 272 T N 1.477 116.032 114.554 0.001 0.000 2.777 272 T HA -0.186 4.165 4.350 0.002 0.000 0.266 272 T C 1.738 176.307 174.700 -0.218 0.000 1.040 272 T CA 1.737 63.764 62.100 -0.122 0.000 1.141 272 T CB -0.305 68.539 68.868 -0.039 0.000 0.868 272 T HN 0.115 nan 8.240 nan 0.000 0.444 273 I N 0.183 120.618 120.570 -0.225 0.000 2.252 273 I HA -0.117 4.055 4.170 0.002 0.000 0.245 273 I C 2.115 178.050 176.117 -0.303 0.000 1.102 273 I CA 1.199 62.306 61.300 -0.322 0.000 1.385 273 I CB -0.403 37.357 38.000 -0.400 0.000 1.064 273 I HN 0.143 nan 8.210 nan 0.000 0.414 274 F N 2.144 121.747 119.950 -0.577 0.000 2.095 274 F HA -0.227 4.301 4.527 0.002 0.000 0.298 274 F C 2.705 178.067 175.800 -0.731 0.000 1.104 274 F CA 1.721 59.273 58.000 -0.746 0.000 1.232 274 F CB -0.324 37.979 39.000 -1.161 0.000 0.987 274 F HN -0.119 nan 8.300 nan 0.000 0.475 275 R N -0.150 120.052 120.500 -0.497 0.000 2.092 275 R HA -0.128 4.214 4.340 0.002 0.000 0.231 275 R C 2.063 178.228 176.300 -0.225 0.000 1.119 275 R CA 1.319 57.151 56.100 -0.447 0.000 0.970 275 R CB -0.448 29.544 30.300 -0.513 0.000 0.864 275 R HN 0.285 nan 8.270 nan 0.000 0.440 276 E N 0.915 121.020 120.200 -0.158 0.000 2.150 276 E HA -0.131 4.221 4.350 0.002 0.000 0.193 276 E C 2.094 178.797 176.600 0.173 0.000 0.985 276 E CA 0.887 57.301 56.400 0.023 0.000 0.814 276 E CB -0.063 29.624 29.700 -0.021 0.000 0.752 276 E HN 0.357 nan 8.360 nan 0.000 0.466 277 L N 0.695 121.935 121.223 0.027 0.000 2.093 277 L HA -0.145 4.196 4.340 0.002 0.000 0.208 277 L C 2.328 179.251 176.870 0.088 0.000 1.085 277 L CA 1.000 55.938 54.840 0.162 0.000 0.755 277 L CB -0.272 41.764 42.059 -0.039 0.000 0.904 277 L HN 0.088 nan 8.230 nan 0.000 0.435 278 E N -0.336 119.757 120.200 -0.178 0.000 2.077 278 E HA -0.190 4.161 4.350 0.002 0.000 0.193 278 E C 2.289 178.857 176.600 -0.053 0.000 0.989 278 E CA 1.281 57.465 56.400 -0.359 0.000 0.800 278 E CB -0.076 29.225 29.700 -0.665 0.000 0.746 278 E HN 0.257 nan 8.360 nan 0.000 0.452 279 V N 1.275 121.198 119.914 0.015 0.000 2.343 279 V HA -0.256 3.865 4.120 0.002 0.000 0.247 279 V C 2.036 178.227 176.094 0.161 0.000 1.051 279 V CA 1.781 64.133 62.300 0.086 0.000 1.036 279 V CB -0.528 31.352 31.823 0.096 0.000 0.654 279 V HN 0.243 nan 8.190 nan 0.000 0.451 280 F N 0.878 120.881 119.950 0.087 0.000 2.075 280 F HA -0.178 4.350 4.527 0.002 0.000 0.297 280 F C 2.255 178.082 175.800 0.044 0.000 1.113 280 F CA 1.865 59.897 58.000 0.054 0.000 1.218 280 F CB -0.669 38.440 39.000 0.182 0.000 0.984 280 F HN -0.031 nan 8.300 nan 0.000 0.472 281 V N 1.273 121.157 119.914 -0.049 0.000 2.332 281 V HA -0.319 3.803 4.120 0.002 0.000 0.248 281 V C 2.602 178.625 176.094 -0.117 0.000 1.055 281 V CA 2.334 64.536 62.300 -0.164 0.000 1.038 281 V CB -0.728 31.185 31.823 0.150 0.000 0.651 281 V HN 0.302 nan 8.190 nan 0.000 0.450 282 R N 0.611 121.151 120.500 0.066 0.000 2.120 282 R HA -0.150 4.192 4.340 0.002 0.000 0.234 282 R C 2.595 178.878 176.300 -0.028 0.000 1.123 282 R CA 1.671 57.801 56.100 0.051 0.000 0.975 282 R CB -0.544 29.831 30.300 0.125 0.000 0.866 282 R HN 0.726 nan 8.270 nan 0.000 0.446 283 S N 0.767 116.431 115.700 -0.059 0.000 2.399 283 S HA -0.086 4.386 4.470 0.002 0.000 0.231 283 S C 1.687 176.232 174.600 -0.092 0.000 1.022 283 S CA 0.797 58.960 58.200 -0.061 0.000 0.983 283 S CB 0.046 63.217 63.200 -0.049 0.000 0.803 283 S HN 0.104 nan 8.310 nan 0.000 0.480 284 K N 1.553 121.824 120.400 -0.215 0.000 2.167 284 K HA 0.281 4.603 4.320 0.002 0.000 0.203 284 K C 2.121 178.675 176.600 -0.078 0.000 1.052 284 K CA 0.539 56.713 56.287 -0.189 0.000 0.956 284 K CB -0.856 31.365 32.500 -0.465 0.000 0.735 284 K HN 0.421 nan 8.250 nan 0.000 0.451 285 L N 1.075 122.207 121.223 -0.152 0.000 2.083 285 L HA -0.153 4.188 4.340 0.002 0.000 0.209 285 L C 2.684 179.619 176.870 0.110 0.000 1.083 285 L CA 1.334 56.118 54.840 -0.093 0.000 0.752 285 L CB -0.412 41.554 42.059 -0.155 0.000 0.899 285 L HN 0.208 nan 8.230 nan 0.000 0.433 286 K N 0.500 120.935 120.400 0.059 0.000 2.025 286 K HA -0.237 4.084 4.320 0.002 0.000 0.207 286 K C 2.087 178.740 176.600 0.088 0.000 1.049 286 K CA 1.572 57.899 56.287 0.068 0.000 0.933 286 K CB -0.010 32.510 32.500 0.034 0.000 0.714 286 K HN 0.247 nan 8.250 nan 0.000 0.438 287 E N -0.545 119.719 120.200 0.107 0.000 2.077 287 E HA -0.197 4.154 4.350 0.002 0.000 0.193 287 E C 0.982 177.641 176.600 0.098 0.000 0.989 287 E CA 1.166 57.625 56.400 0.098 0.000 0.800 287 E CB -0.005 29.777 29.700 0.137 0.000 0.746 287 E HN 0.397 nan 8.360 nan 0.000 0.452 288 Y N 0.862 121.198 120.300 0.059 0.000 2.471 288 Y HA 0.163 4.714 4.550 0.003 0.000 0.286 288 Y C -0.008 175.954 175.900 0.104 0.000 1.188 288 Y CA 0.386 58.556 58.100 0.117 0.000 1.286 288 Y CB 0.110 38.708 38.460 0.230 0.000 1.072 288 Y HN 0.055 nan 8.280 nan 0.000 0.517 289 Q N -0.856 119.059 119.800 0.191 0.000 2.456 289 Q HA -0.257 4.085 4.340 0.002 0.000 0.325 289 Q C -1.525 174.479 176.000 0.006 0.000 1.453 289 Q CA 0.407 56.249 55.803 0.065 0.000 0.848 289 Q CB -2.223 26.497 28.738 -0.031 0.000 1.123 289 Q HN 0.473 nan 8.270 nan 0.000 0.374 290 Y N -0.085 120.213 120.300 -0.003 0.000 2.487 290 Y HA 0.378 4.929 4.550 0.002 0.000 0.337 290 Y C 0.957 176.835 175.900 -0.038 0.000 1.076 290 Y CA -0.767 57.316 58.100 -0.029 0.000 1.115 290 Y CB 1.380 39.801 38.460 -0.064 0.000 1.235 290 Y HN 0.172 nan 8.280 nan 0.000 0.468 291 Q N 1.015 120.883 119.800 0.115 0.000 2.212 291 Q HA 0.370 4.711 4.340 0.002 0.000 0.238 291 Q C -0.952 175.068 176.000 0.033 0.000 0.955 291 Q CA -0.874 54.957 55.803 0.047 0.000 0.906 291 Q CB 1.624 30.368 28.738 0.010 0.000 1.215 291 Q HN 0.576 nan 8.270 nan 0.000 0.478 292 E N 0.872 121.074 120.200 0.003 0.000 2.246 292 E HA 0.451 4.803 4.350 0.002 0.000 0.266 292 E C -1.438 175.156 176.600 -0.011 0.000 0.880 292 E CA -0.565 55.822 56.400 -0.023 0.000 0.762 292 E CB 1.712 31.410 29.700 -0.003 0.000 1.180 292 E HN 0.456 nan 8.360 nan 0.000 0.416 293 V N 0.956 120.855 119.914 -0.026 0.000 3.119 293 V HA 0.799 4.920 4.120 0.002 0.000 0.311 293 V C -1.251 174.880 176.094 0.061 0.000 1.259 293 V CA -0.894 61.408 62.300 0.003 0.000 1.067 293 V CB 2.014 33.810 31.823 -0.045 0.000 1.123 293 V HN 0.570 nan 8.190 nan 0.000 0.463 294 K N 0.006 120.454 120.400 0.080 0.000 2.581 294 K HA 0.731 5.053 4.320 0.002 0.000 0.249 294 K C -0.380 176.275 176.600 0.092 0.000 0.966 294 K CA 0.489 56.836 56.287 0.099 0.000 0.811 294 K CB 1.428 33.986 32.500 0.097 0.000 1.223 294 K HN 1.390 nan 8.250 nan 0.000 0.438 295 G N 3.256 112.110 108.800 0.090 0.000 2.491 295 G HA2 0.573 4.535 3.960 0.002 0.000 0.327 295 G HA3 0.573 4.535 3.960 0.002 0.000 0.327 295 G C -2.324 172.590 174.900 0.023 0.000 1.189 295 G CA -1.451 43.692 45.100 0.071 0.000 0.956 295 G HN 0.544 nan 8.290 nan 0.000 0.491 296 P HA 0.158 nan 4.420 nan 0.000 0.272 296 P C 0.009 177.358 177.300 0.082 0.000 1.230 296 P CA -0.369 62.787 63.100 0.094 0.000 0.788 296 P CB 1.104 32.871 31.700 0.112 0.000 0.949 297 F N 0.141 120.143 119.950 0.085 0.000 2.325 297 F HA 0.003 4.531 4.527 0.002 0.000 0.299 297 F C 1.561 177.434 175.800 0.122 0.000 1.090 297 F CA 1.183 59.237 58.000 0.090 0.000 1.392 297 F CB 0.035 39.054 39.000 0.032 0.000 1.053 297 F HN 0.289 nan 8.300 nan 0.000 0.521 298 M N -1.234 118.546 119.600 0.300 0.000 2.575 298 M HA 0.619 5.100 4.480 0.002 0.000 0.284 298 M C -1.343 175.172 176.300 0.359 0.000 1.253 298 M CA -0.714 54.777 55.300 0.319 0.000 0.861 298 M CB 3.046 35.782 32.600 0.226 0.000 1.733 298 M HN -0.226 nan 8.290 nan 0.000 0.462 299 M N 1.093 121.031 119.600 0.563 0.000 2.569 299 M HA 0.347 4.828 4.480 0.002 0.000 0.279 299 M C -1.501 175.157 176.300 0.597 0.000 1.253 299 M CA -0.730 54.874 55.300 0.507 0.000 0.867 299 M CB 2.544 35.297 32.600 0.256 0.000 1.727 299 M HN 0.947 nan 8.290 nan 0.000 0.467 300 D N 1.241 121.850 120.400 0.348 0.000 2.525 300 D HA -0.028 4.613 4.640 0.002 0.000 0.235 300 D C 1.122 177.489 176.300 0.113 0.000 1.137 300 D CA 0.606 54.600 54.000 -0.010 0.000 0.868 300 D CB 0.918 41.651 40.800 -0.113 0.000 1.180 300 D HN 0.610 nan 8.370 nan 0.000 0.465 301 R N 2.740 123.246 120.500 0.010 0.000 2.117 301 R HA -0.173 4.169 4.340 0.002 0.000 0.243 301 R C 1.598 177.891 176.300 -0.011 0.000 1.143 301 R CA 1.572 57.695 56.100 0.039 0.000 0.968 301 R CB -0.320 29.803 30.300 -0.294 0.000 0.863 301 R HN 0.495 nan 8.270 nan 0.000 0.444 302 V N 1.497 121.354 119.914 -0.095 0.000 2.392 302 V HA -0.270 3.852 4.120 0.002 0.000 0.249 302 V C 2.336 178.404 176.094 -0.043 0.000 1.059 302 V CA 1.956 64.205 62.300 -0.086 0.000 1.051 302 V CB -0.470 31.299 31.823 -0.091 0.000 0.658 302 V HN 0.432 nan 8.190 nan 0.000 0.455 303 L N -1.311 119.862 121.223 -0.083 0.000 2.056 303 L HA -0.162 4.180 4.340 0.002 0.000 0.207 303 L C 2.228 178.985 176.870 -0.188 0.000 1.078 303 L CA 1.874 56.596 54.840 -0.197 0.000 0.749 303 L CB -0.241 41.602 42.059 -0.359 0.000 0.901 303 L HN 0.387 nan 8.230 nan 0.000 0.433 304 W N 0.322 121.678 121.300 0.094 0.000 2.465 304 W HA -0.096 4.566 4.660 0.004 0.000 0.268 304 W C 2.369 179.048 176.519 0.266 0.000 1.242 304 W CA 0.688 58.154 57.345 0.202 0.000 1.248 304 W CB -0.103 29.509 29.460 0.253 0.000 1.118 304 W HN 0.195 nan 8.180 nan 0.000 0.587 305 E N 0.547 120.931 120.200 0.306 0.000 2.107 305 E HA -0.142 4.209 4.350 0.002 0.000 0.191 305 E C 1.937 178.658 176.600 0.202 0.000 0.982 305 E CA 0.928 57.478 56.400 0.251 0.000 0.809 305 E CB -0.170 29.562 29.700 0.052 0.000 0.756 305 E HN 0.285 nan 8.360 nan 0.000 0.459 306 K N 0.321 120.798 120.400 0.129 0.000 2.097 306 K HA -0.107 4.214 4.320 0.002 0.000 0.206 306 K C 2.355 179.047 176.600 0.153 0.000 1.049 306 K CA 1.711 58.061 56.287 0.104 0.000 0.933 306 K CB -0.217 32.308 32.500 0.041 0.000 0.717 306 K HN 0.219 nan 8.250 nan 0.000 0.442 307 T N -2.899 111.782 114.554 0.211 0.000 3.055 307 T HA 0.084 4.436 4.350 0.002 0.000 0.265 307 T C 1.523 176.464 174.700 0.402 0.000 1.111 307 T CA 0.905 63.189 62.100 0.306 0.000 1.118 307 T CB 0.199 69.334 68.868 0.445 0.000 0.909 307 T HN 0.390 nan 8.240 nan 0.000 0.501 308 G N 0.404 109.396 108.800 0.321 0.000 2.195 308 G HA2 -0.278 3.683 3.960 0.002 0.000 0.224 308 G HA3 -0.278 3.683 3.960 0.002 0.000 0.224 308 G C 0.559 175.360 174.900 -0.165 0.000 0.990 308 G CA 0.429 45.608 45.100 0.132 0.000 0.639 308 G HN 0.606 nan 8.290 nan 0.000 0.514 309 H N -1.375 117.815 119.070 0.200 0.000 2.387 309 H HA -0.007 4.551 4.556 0.002 0.000 0.299 309 H C 2.149 177.596 175.328 0.198 0.000 1.090 309 H CA 2.156 58.339 56.048 0.225 0.000 1.332 309 H CB -0.067 30.086 29.762 0.651 0.000 1.386 309 H HN 0.567 nan 8.280 nan 0.000 0.516 310 W N 1.724 123.171 121.300 0.246 0.000 2.355 310 W HA -0.189 4.472 4.660 0.003 0.000 0.309 310 W C 0.925 177.470 176.519 0.042 0.000 1.206 310 W CA 1.615 59.050 57.345 0.150 0.000 1.284 310 W CB -0.066 29.487 29.460 0.154 0.000 1.145 310 W HN 0.265 nan 8.180 nan 0.000 0.502 311 D N -0.441 120.001 120.400 0.070 0.000 2.183 311 D HA -0.137 4.504 4.640 0.002 0.000 0.203 311 D C 1.360 177.553 176.300 -0.177 0.000 0.969 311 D CA 1.134 55.097 54.000 -0.062 0.000 0.842 311 D CB -0.500 40.311 40.800 0.018 0.000 0.957 311 D HN 0.290 nan 8.370 nan 0.000 0.484 312 N N -1.086 117.444 118.700 -0.283 0.000 2.205 312 N HA -0.011 4.730 4.740 0.002 0.000 0.201 312 N C 0.200 175.627 175.510 -0.139 0.000 1.128 312 N CA 0.021 52.876 53.050 -0.326 0.000 0.867 312 N CB 1.148 39.219 38.487 -0.693 0.000 0.996 312 N HN 0.222 nan 8.380 nan 0.000 0.503 313 Y N 0.358 120.497 120.300 -0.268 0.000 2.858 313 Y HA 0.230 4.782 4.550 0.003 0.000 0.270 313 Y C 1.729 177.536 175.900 -0.156 0.000 1.063 313 Y CA -0.261 57.782 58.100 -0.097 0.000 1.263 313 Y CB 0.557 39.093 38.460 0.126 0.000 1.378 313 Y HN -0.250 nan 8.280 nan 0.000 0.578 314 K N 0.517 120.743 120.400 -0.290 0.000 2.059 314 K HA -0.241 4.081 4.320 0.002 0.000 0.212 314 K C 0.848 177.181 176.600 -0.445 0.000 1.050 314 K CA 2.386 58.330 56.287 -0.573 0.000 0.927 314 K CB -0.011 31.918 32.500 -0.952 0.000 0.714 314 K HN 0.326 nan 8.250 nan 0.000 0.447 315 D N -0.310 119.859 120.400 -0.385 0.000 2.182 315 D HA -0.138 4.503 4.640 0.002 0.000 0.201 315 D C 1.394 177.481 176.300 -0.355 0.000 0.986 315 D CA 1.262 55.064 54.000 -0.330 0.000 0.847 315 D CB -0.044 40.592 40.800 -0.275 0.000 0.942 315 D HN 0.349 nan 8.370 nan 0.000 0.467 316 A N -0.423 122.131 122.820 -0.443 0.000 2.251 316 A HA 0.148 4.469 4.320 0.002 0.000 0.209 316 A C 0.944 178.355 177.584 -0.289 0.000 1.187 316 A CA 0.048 51.832 52.037 -0.422 0.000 0.823 316 A CB -0.135 18.433 19.000 -0.720 0.000 0.846 316 A HN 0.102 nan 8.150 nan 0.000 0.486 317 M N -0.366 119.084 119.600 -0.251 0.000 2.363 317 M HA 0.466 4.948 4.480 0.002 0.000 0.343 317 M C -1.221 174.966 176.300 -0.189 0.000 1.165 317 M CA -0.359 54.853 55.300 -0.147 0.000 1.046 317 M CB 1.257 33.811 32.600 -0.076 0.000 1.648 317 M HN 0.197 nan 8.290 nan 0.000 0.452 318 F N 0.973 120.929 119.950 0.010 0.000 2.385 318 F HA 0.465 4.993 4.527 0.001 0.000 0.336 318 F C 0.886 176.714 175.800 0.047 0.000 1.100 318 F CA -0.273 57.744 58.000 0.028 0.000 1.116 318 F CB 1.465 40.480 39.000 0.024 0.000 1.166 318 F HN 0.482 nan 8.300 nan 0.000 0.511 319 T N -1.015 113.698 114.554 0.265 0.000 2.916 319 T HA 0.769 5.121 4.350 0.002 0.000 0.292 319 T C -0.505 174.311 174.700 0.192 0.000 1.055 319 T CA -0.716 61.517 62.100 0.222 0.000 1.009 319 T CB 2.041 71.048 68.868 0.233 0.000 1.118 319 T HN 0.661 nan 8.240 nan 0.000 0.497 320 T N -0.203 114.466 114.554 0.191 0.000 2.731 320 T HA 0.780 5.131 4.350 0.002 0.000 0.300 320 T C -1.443 173.387 174.700 0.217 0.000 1.283 320 T CA -0.128 62.069 62.100 0.162 0.000 1.005 320 T CB 1.343 70.278 68.868 0.112 0.000 1.420 320 T HN 1.455 nan 8.240 nan 0.000 0.503 321 S N 0.281 116.097 115.700 0.194 0.000 2.638 321 S HA 0.843 5.314 4.470 0.002 0.000 0.274 321 S C -1.135 173.593 174.600 0.213 0.000 1.157 321 S CA -0.616 57.730 58.200 0.242 0.000 0.826 321 S CB 1.586 64.865 63.200 0.131 0.000 1.139 321 S HN 1.052 nan 8.310 nan 0.000 0.474 322 S N 0.059 115.916 115.700 0.262 0.000 2.584 322 S HA 0.412 4.884 4.470 0.002 0.000 0.280 322 S C -1.267 173.435 174.600 0.170 0.000 1.162 322 S CA -0.415 57.891 58.200 0.176 0.000 0.951 322 S CB 0.526 63.802 63.200 0.127 0.000 1.108 322 S HN 0.958 nan 8.310 nan 0.000 0.464 323 E N 3.128 123.386 120.200 0.097 0.000 2.228 323 E HA -0.267 4.084 4.350 0.002 0.000 0.213 323 E C -0.078 176.560 176.600 0.063 0.000 1.282 323 E CA 0.836 57.279 56.400 0.073 0.000 0.707 323 E CB -1.929 27.815 29.700 0.073 0.000 1.150 323 E HN 0.911 nan 8.360 nan 0.000 0.362 324 N N -1.250 117.480 118.700 0.050 0.000 2.753 324 N HA -0.253 4.489 4.740 0.002 0.000 0.251 324 N C -0.367 175.142 175.510 -0.002 0.000 1.097 324 N CA 1.240 54.304 53.050 0.024 0.000 0.786 324 N CB -0.463 38.032 38.487 0.014 0.000 1.137 324 N HN 0.344 nan 8.380 nan 0.000 0.566 325 R N 0.614 121.120 120.500 0.011 0.000 2.599 325 R HA 0.366 4.707 4.340 0.002 0.000 0.295 325 R C -0.601 175.589 176.300 -0.184 0.000 0.963 325 R CA -0.686 55.345 56.100 -0.116 0.000 0.883 325 R CB 1.666 31.884 30.300 -0.137 0.000 1.171 325 R HN 0.081 nan 8.270 nan 0.000 0.450 326 E N 2.256 122.269 120.200 -0.312 0.000 2.216 326 E HA 0.259 4.610 4.350 0.002 0.000 0.279 326 E C -1.149 175.197 176.600 -0.424 0.000 0.997 326 E CA -0.337 55.930 56.400 -0.221 0.000 0.817 326 E CB 1.418 31.030 29.700 -0.146 0.000 1.096 326 E HN 0.381 nan 8.360 nan 0.000 0.393 327 Y N 0.043 120.390 120.300 0.079 0.000 2.536 327 Y HA 0.331 4.882 4.550 0.002 0.000 0.347 327 Y C -0.159 175.826 175.900 0.142 0.000 1.000 327 Y CA -0.828 57.352 58.100 0.134 0.000 1.051 327 Y CB 1.520 40.057 38.460 0.128 0.000 1.259 327 Y HN 0.399 nan 8.280 nan 0.000 0.468 328 C N 3.363 122.855 119.300 0.320 0.000 2.351 328 C HA 0.552 5.014 4.460 0.002 0.000 0.326 328 C C 0.222 175.264 174.990 0.087 0.000 1.272 328 C CA -1.086 57.978 59.018 0.076 0.000 1.650 328 C CB -0.227 27.277 27.740 -0.394 0.000 2.257 328 C HN 0.607 nan 8.230 nan 0.000 0.505 329 I N 3.898 124.528 120.570 0.100 0.000 2.556 329 I HA 0.090 4.261 4.170 0.002 0.000 0.284 329 I C 0.863 177.007 176.117 0.044 0.000 1.114 329 I CA 0.156 61.541 61.300 0.141 0.000 1.418 329 I CB 0.572 38.652 38.000 0.133 0.000 1.394 329 I HN 0.705 nan 8.210 nan 0.000 0.552 330 K N 8.779 129.249 120.400 0.117 0.000 2.451 330 K HA 0.137 4.458 4.320 0.002 0.000 0.280 330 K C -2.186 174.411 176.600 -0.006 0.000 1.020 330 K CA -0.892 55.401 56.287 0.011 0.000 1.008 330 K CB 0.703 33.347 32.500 0.241 0.000 0.917 330 K HN 0.338 nan 8.250 nan 0.000 0.478 331 P HA 0.079 nan 4.420 nan 0.000 0.259 331 P C -0.321 177.046 177.300 0.111 0.000 1.233 331 P CA 0.433 63.582 63.100 0.082 0.000 0.827 331 P CB 0.604 32.433 31.700 0.216 0.000 1.154 332 M N -0.812 118.847 119.600 0.098 0.000 2.569 332 M HA 0.313 4.795 4.480 0.002 0.000 0.279 332 M C 0.332 176.691 176.300 0.099 0.000 1.253 332 M CA -0.652 54.731 55.300 0.138 0.000 0.867 332 M CB 2.368 35.088 32.600 0.201 0.000 1.727 332 M HN -0.374 nan 8.290 nan 0.000 0.467 333 N N -0.116 118.583 118.700 -0.002 0.000 2.325 333 N HA 0.043 4.784 4.740 0.002 0.000 0.182 333 N C 1.267 176.464 175.510 -0.521 0.000 1.088 333 N CA 0.518 53.438 53.050 -0.218 0.000 0.879 333 N CB 0.029 38.349 38.487 -0.279 0.000 0.983 333 N HN 0.728 nan 8.380 nan 0.000 0.471 334 C N 1.566 120.577 119.300 -0.482 0.000 2.393 334 C HA -0.061 4.401 4.460 0.002 0.000 0.276 334 C C -0.099 174.598 174.990 -0.488 0.000 1.215 334 C CA 0.552 59.032 59.018 -0.896 0.000 1.743 334 C CB -1.955 25.355 27.740 -0.717 0.000 2.044 334 C HN 0.277 nan 8.230 nan 0.000 0.464 335 P HA -0.020 nan 4.420 nan 0.000 0.215 335 P C 1.791 178.966 177.300 -0.209 0.000 1.153 335 P CA 2.536 65.448 63.100 -0.313 0.000 0.853 335 P CB -0.460 30.880 31.700 -0.602 0.000 0.788 336 G N -1.318 107.377 108.800 -0.174 0.000 2.422 336 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 336 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 336 G C 1.289 176.252 174.900 0.104 0.000 1.146 336 G CA 0.687 45.765 45.100 -0.037 0.000 0.769 336 G HN 0.378 nan 8.290 nan 0.000 0.547 337 H N -0.589 118.462 119.070 -0.032 0.000 2.389 337 H HA -0.024 4.533 4.556 0.002 0.000 0.299 337 H C 2.713 178.126 175.328 0.141 0.000 1.081 337 H CA 0.639 56.731 56.048 0.074 0.000 1.345 337 H CB 0.282 30.101 29.762 0.095 0.000 1.393 337 H HN 0.236 nan 8.280 nan 0.000 0.520 338 V N 1.104 121.147 119.914 0.214 0.000 2.427 338 V HA -0.223 3.898 4.120 0.002 0.000 0.248 338 V C 2.225 178.379 176.094 0.101 0.000 1.051 338 V CA 1.347 63.752 62.300 0.175 0.000 1.048 338 V CB -0.301 31.575 31.823 0.087 0.000 0.666 338 V HN 0.428 nan 8.190 nan 0.000 0.456 339 Q N -0.234 119.595 119.800 0.049 0.000 2.124 339 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 339 Q C 2.214 178.229 176.000 0.025 0.000 0.977 339 Q CA 1.705 57.520 55.803 0.021 0.000 0.850 339 Q CB -0.396 28.339 28.738 -0.005 0.000 0.901 339 Q HN 0.593 nan 8.270 nan 0.000 0.429 340 I N -0.214 120.384 120.570 0.046 0.000 2.252 340 I HA -0.237 3.935 4.170 0.002 0.000 0.245 340 I C 2.144 178.234 176.117 -0.046 0.000 1.102 340 I CA 0.814 62.120 61.300 0.009 0.000 1.385 340 I CB -0.307 37.710 38.000 0.028 0.000 1.064 340 I HN 0.049 nan 8.210 nan 0.000 0.414 341 F N 2.093 121.907 119.950 -0.226 0.000 2.161 341 F HA -0.236 4.293 4.527 0.002 0.000 0.300 341 F C 2.020 177.669 175.800 -0.253 0.000 1.089 341 F CA 1.859 59.620 58.000 -0.398 0.000 1.282 341 F CB -0.557 37.920 39.000 -0.871 0.000 1.010 341 F HN 0.084 nan 8.300 nan 0.000 0.485 342 N N -0.428 118.256 118.700 -0.028 0.000 2.573 342 N HA -0.113 4.629 4.740 0.002 0.000 0.187 342 N C -0.179 175.257 175.510 -0.123 0.000 1.107 342 N CA -0.061 52.959 53.050 -0.051 0.000 0.918 342 N CB -0.060 38.445 38.487 0.030 0.000 0.966 342 N HN 0.244 nan 8.380 nan 0.000 0.448 343 Q N 0.933 120.645 119.800 -0.147 0.000 2.323 343 Q HA 0.299 4.640 4.340 0.002 0.000 0.257 343 Q C 0.386 176.282 176.000 -0.173 0.000 1.022 343 Q CA 0.122 55.849 55.803 -0.126 0.000 0.919 343 Q CB 0.842 29.523 28.738 -0.094 0.000 1.220 343 Q HN 0.341 nan 8.270 nan 0.000 0.427 344 G N 1.579 110.292 108.800 -0.144 0.000 2.785 344 G HA2 -0.206 3.755 3.960 0.002 0.000 0.686 344 G HA3 -0.206 3.755 3.960 0.002 0.000 0.686 344 G C -1.009 173.777 174.900 -0.189 0.000 1.155 344 G CA -0.950 44.059 45.100 -0.151 0.000 0.760 344 G HN 0.507 nan 8.290 nan 0.000 0.624 345 L N 1.633 122.772 121.223 -0.140 0.000 2.499 345 L HA 0.500 4.841 4.340 0.002 0.000 0.273 345 L C 0.524 177.295 176.870 -0.166 0.000 1.195 345 L CA 0.189 54.954 54.840 -0.126 0.000 0.882 345 L CB 0.383 42.396 42.059 -0.077 0.000 1.133 345 L HN 0.538 nan 8.230 nan 0.000 0.483 346 K N 3.365 123.665 120.400 -0.167 0.000 2.164 346 K HA 0.489 4.810 4.320 0.002 0.000 0.258 346 K C -0.538 176.071 176.600 0.014 0.000 0.951 346 K CA -0.406 55.779 56.287 -0.169 0.000 0.844 346 K CB 1.785 34.078 32.500 -0.344 0.000 1.099 346 K HN 0.703 nan 8.250 nan 0.000 0.435 347 S N 1.057 116.750 115.700 -0.011 0.000 2.648 347 S HA 0.265 4.737 4.470 0.002 0.000 0.305 347 S C 1.072 175.699 174.600 0.045 0.000 1.094 347 S CA -0.661 57.562 58.200 0.039 0.000 0.983 347 S CB 0.491 63.611 63.200 -0.133 0.000 1.101 347 S HN 0.604 nan 8.310 nan 0.000 0.514 348 Y N 1.691 122.111 120.300 0.201 0.000 2.403 348 Y HA 0.139 4.690 4.550 0.002 0.000 0.291 348 Y C 1.861 177.767 175.900 0.011 0.000 1.143 348 Y CA 0.953 59.121 58.100 0.113 0.000 1.257 348 Y CB -0.456 38.122 38.460 0.196 0.000 0.984 348 Y HN 0.573 nan 8.280 nan 0.000 0.550 349 R N 0.609 120.675 120.500 -0.723 0.000 2.235 349 R HA -0.075 4.266 4.340 0.002 0.000 0.213 349 R C 0.678 176.850 176.300 -0.213 0.000 1.059 349 R CA 1.049 56.860 56.100 -0.482 0.000 0.997 349 R CB -0.188 29.793 30.300 -0.532 0.000 0.884 349 R HN 0.500 nan 8.270 nan 0.000 0.462 350 D N 0.505 120.802 120.400 -0.173 0.000 2.349 350 D HA 0.058 4.699 4.640 0.002 0.000 0.215 350 D C 0.521 176.784 176.300 -0.063 0.000 1.016 350 D CA 0.582 54.515 54.000 -0.113 0.000 0.870 350 D CB 0.373 41.099 40.800 -0.123 0.000 0.917 350 D HN 0.143 nan 8.370 nan 0.000 0.524 351 L N 2.157 123.339 121.223 -0.068 0.000 2.334 351 L HA 0.374 4.716 4.340 0.002 0.000 0.275 351 L C -2.177 174.671 176.870 -0.036 0.000 1.036 351 L CA -1.997 52.812 54.840 -0.053 0.000 0.807 351 L CB 1.378 43.352 42.059 -0.142 0.000 1.231 351 L HN -0.267 nan 8.230 nan 0.000 0.438 352 P HA 0.139 nan 4.420 nan 0.000 0.275 352 P C -1.100 176.188 177.300 -0.021 0.000 1.227 352 P CA -0.292 62.788 63.100 -0.033 0.000 0.781 352 P CB 1.674 33.339 31.700 -0.057 0.000 0.906 353 L N 4.300 125.557 121.223 0.057 0.000 2.294 353 L HA 0.388 4.729 4.340 0.002 0.000 0.283 353 L C 0.168 177.095 176.870 0.094 0.000 1.015 353 L CA -0.716 54.178 54.840 0.091 0.000 0.831 353 L CB 0.611 42.792 42.059 0.204 0.000 1.217 353 L HN 0.296 nan 8.230 nan 0.000 0.420 354 R N 6.062 126.518 120.500 -0.073 0.000 2.198 354 R HA 0.401 4.742 4.340 0.002 0.000 0.339 354 R C -0.686 175.614 176.300 0.001 0.000 1.020 354 R CA -0.362 55.620 56.100 -0.196 0.000 0.864 354 R CB 1.538 31.352 30.300 -0.810 0.000 1.105 354 R HN 0.609 nan 8.270 nan 0.000 0.463 355 M N 3.038 122.704 119.600 0.110 0.000 2.072 355 M HA 0.419 4.901 4.480 0.002 0.000 0.331 355 M C -1.126 175.168 176.300 -0.009 0.000 1.004 355 M CA -0.368 54.958 55.300 0.043 0.000 0.952 355 M CB 1.369 33.982 32.600 0.021 0.000 1.511 355 M HN 0.744 nan 8.290 nan 0.000 0.422 356 A N 4.249 127.066 122.820 -0.004 0.000 2.294 356 A HA 0.821 5.143 4.320 0.002 0.000 0.330 356 A C -0.945 176.551 177.584 -0.147 0.000 1.133 356 A CA -0.455 51.518 52.037 -0.106 0.000 0.836 356 A CB 1.306 20.152 19.000 -0.257 0.000 1.190 356 A HN 0.846 nan 8.150 nan 0.000 0.492 357 E N 0.260 120.372 120.200 -0.147 0.000 2.363 357 E HA 0.440 4.791 4.350 0.002 0.000 0.281 357 E C -2.014 174.463 176.600 -0.205 0.000 0.953 357 E CA -0.522 55.832 56.400 -0.077 0.000 0.778 357 E CB 1.055 30.903 29.700 0.247 0.000 1.220 357 E HN 0.422 nan 8.360 nan 0.000 0.431 358 F N 2.172 122.164 119.950 0.070 0.000 2.451 358 F HA 0.373 4.902 4.527 0.002 0.000 0.356 358 F C 0.863 176.711 175.800 0.080 0.000 1.178 358 F CA -0.095 57.946 58.000 0.069 0.000 1.210 358 F CB 1.269 40.324 39.000 0.091 0.000 1.504 358 F HN 0.439 nan 8.300 nan 0.000 0.598 359 G N 1.344 110.238 108.800 0.157 0.000 2.320 359 G HA2 0.311 4.272 3.960 0.002 0.000 0.300 359 G HA3 0.311 4.272 3.960 0.002 0.000 0.300 359 G C -0.286 174.621 174.900 0.011 0.000 1.126 359 G CA -0.530 44.605 45.100 0.059 0.000 0.896 359 G HN 0.414 nan 8.290 nan 0.000 0.436 360 S N 1.053 116.710 115.700 -0.071 0.000 2.430 360 S HA 0.239 4.710 4.470 0.002 0.000 0.282 360 S C 0.228 174.709 174.600 -0.197 0.000 1.186 360 S CA -0.333 57.822 58.200 -0.075 0.000 1.060 360 S CB 0.150 63.401 63.200 0.084 0.000 0.966 360 S HN 0.625 nan 8.310 nan 0.000 0.501 361 C N 3.336 122.381 119.300 -0.426 0.000 2.435 361 C HA 0.609 5.070 4.460 0.002 0.000 0.333 361 C C 0.061 174.605 174.990 -0.743 0.000 1.202 361 C CA -0.815 57.892 59.018 -0.518 0.000 1.830 361 C CB 0.337 27.626 27.740 -0.751 0.000 2.326 361 C HN 0.853 nan 8.230 nan 0.000 0.507 362 H N 0.746 119.741 119.070 -0.125 0.000 2.689 362 H HA 0.614 5.171 4.556 0.002 0.000 0.346 362 H C -0.503 175.001 175.328 0.293 0.000 1.037 362 H CA -0.283 55.826 56.048 0.102 0.000 1.234 362 H CB 0.991 30.841 29.762 0.147 0.000 1.572 362 H HN 0.502 nan 8.280 nan 0.000 0.524 363 R N 1.924 122.707 120.500 0.472 0.000 2.574 363 R HA 0.237 4.578 4.340 0.002 0.000 0.288 363 R C -0.616 175.820 176.300 0.226 0.000 1.004 363 R CA -1.061 55.237 56.100 0.331 0.000 0.895 363 R CB 1.686 32.211 30.300 0.375 0.000 1.191 363 R HN 0.444 nan 8.270 nan 0.000 0.444 364 N N 2.890 121.435 118.700 -0.258 0.000 3.103 364 N HA -0.030 4.711 4.740 0.002 0.000 0.305 364 N C -0.633 174.792 175.510 -0.142 0.000 1.232 364 N CA 0.203 52.984 53.050 -0.449 0.000 1.190 364 N CB 0.315 38.248 38.487 -0.922 0.000 1.461 364 N HN 0.396 nan 8.380 nan 0.000 0.538 365 E N 1.148 121.366 120.200 0.029 0.000 2.384 365 E HA 0.127 4.478 4.350 0.002 0.000 0.266 365 E C -2.170 174.448 176.600 0.029 0.000 1.012 365 E CA -1.599 54.825 56.400 0.039 0.000 0.901 365 E CB 0.091 29.856 29.700 0.108 0.000 0.967 365 E HN 0.376 nan 8.360 nan 0.000 0.435 366 P HA -0.077 nan 4.420 nan 0.000 0.264 366 P C 0.883 178.210 177.300 0.044 0.000 1.193 366 P CA 0.344 63.451 63.100 0.010 0.000 0.763 366 P CB 0.521 32.219 31.700 -0.003 0.000 0.810 367 S N 2.463 118.193 115.700 0.050 0.000 2.402 367 S HA -0.171 4.300 4.470 0.002 0.000 0.233 367 S C 2.168 176.807 174.600 0.066 0.000 1.030 367 S CA 1.422 59.662 58.200 0.067 0.000 1.003 367 S CB -1.568 61.670 63.200 0.063 0.000 0.813 367 S HN 0.552 nan 8.310 nan 0.000 0.477 368 G N 1.433 110.263 108.800 0.050 0.000 2.470 368 G HA2 -0.101 3.860 3.960 0.002 0.000 0.220 368 G HA3 -0.101 3.860 3.960 0.002 0.000 0.220 368 G C 1.573 176.511 174.900 0.063 0.000 1.121 368 G CA 0.982 46.111 45.100 0.049 0.000 0.766 368 G HN 0.813 nan 8.290 nan 0.000 0.553 369 S N -0.427 115.314 115.700 0.069 0.000 2.548 369 S HA 0.317 4.788 4.470 0.002 0.000 0.215 369 S C 0.943 175.629 174.600 0.143 0.000 0.976 369 S CA -0.559 57.693 58.200 0.087 0.000 0.908 369 S CB -0.135 63.103 63.200 0.065 0.000 0.781 369 S HN 0.162 nan 8.310 nan 0.000 0.519 370 L N 2.422 123.727 121.223 0.138 0.000 2.485 370 L HA 0.320 4.661 4.340 0.002 0.000 0.275 370 L C 0.080 177.087 176.870 0.227 0.000 1.207 370 L CA 0.128 55.064 54.840 0.160 0.000 0.855 370 L CB 0.032 42.164 42.059 0.122 0.000 1.114 370 L HN 0.436 nan 8.230 nan 0.000 0.485 371 H N 2.022 121.153 119.070 0.101 0.000 3.277 371 H HA 0.393 4.949 4.556 0.001 0.000 0.329 371 H C 0.315 175.689 175.328 0.076 0.000 1.034 371 H CA 0.254 56.367 56.048 0.108 0.000 1.530 371 H CB 0.931 30.809 29.762 0.193 0.000 1.837 371 H HN 0.728 nan 8.280 nan 0.000 0.493 372 G N 2.949 111.599 108.800 -0.250 0.000 2.684 372 G HA2 -0.377 3.584 3.960 0.002 0.000 0.332 372 G HA3 -0.377 3.584 3.960 0.002 0.000 0.332 372 G C 0.867 175.748 174.900 -0.030 0.000 1.306 372 G CA 0.786 45.831 45.100 -0.091 0.000 1.002 372 G HN 0.621 nan 8.290 nan 0.000 0.545 373 L N 0.715 121.948 121.223 0.017 0.000 2.529 373 L HA 0.155 4.497 4.340 0.002 0.000 0.223 373 L C 3.026 179.709 176.870 -0.312 0.000 1.113 373 L CA 0.268 54.958 54.840 -0.249 0.000 0.861 373 L CB -0.261 41.590 42.059 -0.348 0.000 1.012 373 L HN 0.404 nan 8.230 nan 0.000 0.461 374 M N -0.273 119.064 119.600 -0.438 0.000 2.156 374 M HA -0.061 4.421 4.480 0.002 0.000 0.264 374 M C 1.135 177.200 176.300 -0.393 0.000 1.067 374 M CA 1.279 56.152 55.300 -0.710 0.000 1.131 374 M CB -0.796 30.958 32.600 -1.410 0.000 1.368 374 M HN 0.061 nan 8.290 nan 0.000 0.416 375 R N 1.085 121.513 120.500 -0.120 0.000 2.468 375 R HA 0.512 4.853 4.340 0.002 0.000 0.302 375 R C -1.234 175.096 176.300 0.051 0.000 1.041 375 R CA -0.308 55.812 56.100 0.033 0.000 0.899 375 R CB 1.261 31.694 30.300 0.221 0.000 1.167 375 R HN 0.063 nan 8.270 nan 0.000 0.483 376 V N 0.781 120.722 119.914 0.044 0.000 3.181 376 V HA 0.583 4.705 4.120 0.002 0.000 0.314 376 V C 0.648 176.894 176.094 0.253 0.000 1.173 376 V CA -0.957 61.420 62.300 0.128 0.000 1.052 376 V CB 2.264 34.160 31.823 0.122 0.000 1.123 376 V HN 0.730 nan 8.190 nan 0.000 0.454 377 R N 0.359 121.022 120.500 0.272 0.000 2.237 377 R HA 0.365 4.706 4.340 0.002 0.000 0.195 377 R C 0.776 177.264 176.300 0.312 0.000 0.956 377 R CA 0.763 57.077 56.100 0.357 0.000 1.029 377 R CB 0.733 31.249 30.300 0.359 0.000 0.972 377 R HN 0.924 nan 8.270 nan 0.000 0.493 378 G N 1.256 110.167 108.800 0.185 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 -0.838 174.111 174.900 0.081 0.000 1.385 378 G CA -0.427 44.555 45.100 -0.197 0.000 0.957 378 G HN 0.101 nan 8.290 nan 0.000 0.504 379 F N -0.709 119.196 119.950 -0.076 0.000 2.685 379 F HA 0.820 5.348 4.527 0.002 0.000 0.315 379 F C -0.504 175.376 175.800 0.134 0.000 1.126 379 F CA -1.442 56.615 58.000 0.096 0.000 0.950 379 F CB 1.352 40.410 39.000 0.098 0.000 1.360 379 F HN 0.279 nan 8.300 nan 0.000 0.469 380 T N 1.522 116.323 114.554 0.412 0.000 2.770 380 T HA 0.399 4.750 4.350 0.002 0.000 0.283 380 T C -0.771 174.126 174.700 0.328 0.000 0.988 380 T CA -0.572 61.725 62.100 0.329 0.000 0.957 380 T CB 1.231 70.393 68.868 0.490 0.000 0.930 380 T HN 0.569 nan 8.240 nan 0.000 0.443 381 Q N 2.190 122.150 119.800 0.266 0.000 2.230 381 Q HA 0.267 4.609 4.340 0.002 0.000 0.253 381 Q C -0.209 175.873 176.000 0.138 0.000 0.919 381 Q CA -0.910 55.026 55.803 0.222 0.000 0.908 381 Q CB 1.135 30.000 28.738 0.213 0.000 1.245 381 Q HN 0.654 nan 8.270 nan 0.000 0.437 382 D N 1.476 121.910 120.400 0.056 0.000 2.631 382 D HA 0.063 4.704 4.640 0.002 0.000 0.227 382 D C -0.699 175.495 176.300 -0.177 0.000 1.146 382 D CA -0.241 53.710 54.000 -0.082 0.000 1.009 382 D CB 0.155 40.919 40.800 -0.059 0.000 1.057 382 D HN 0.272 nan 8.370 nan 0.000 0.509 383 D N 0.618 120.936 120.400 -0.137 0.000 2.348 383 D HA 0.648 5.290 4.640 0.002 0.000 0.249 383 D C -0.821 175.380 176.300 -0.166 0.000 1.110 383 D CA -0.446 53.483 54.000 -0.119 0.000 0.967 383 D CB 1.523 42.321 40.800 -0.004 0.000 1.139 383 D HN 0.458 nan 8.370 nan 0.000 0.466 384 A N 1.364 124.037 122.820 -0.245 0.000 2.594 384 A HA 0.548 4.869 4.320 0.002 0.000 0.296 384 A C -1.749 175.529 177.584 -0.510 0.000 1.056 384 A CA -0.668 51.269 52.037 -0.168 0.000 0.693 384 A CB 0.865 19.828 19.000 -0.060 0.000 1.278 384 A HN 0.687 nan 8.150 nan 0.000 0.408 385 H N 0.027 119.115 119.070 0.030 0.000 2.667 385 H HA 0.659 5.217 4.556 0.002 0.000 0.353 385 H C -0.886 174.261 175.328 -0.301 0.000 1.072 385 H CA -0.279 55.624 56.048 -0.242 0.000 1.214 385 H CB 1.647 31.180 29.762 -0.382 0.000 1.600 385 H HN 0.562 nan 8.280 nan 0.000 0.527 386 I N 3.723 124.108 120.570 -0.308 0.000 2.339 386 I HA 0.221 4.392 4.170 0.002 0.000 0.290 386 I C -0.768 175.110 176.117 -0.397 0.000 0.994 386 I CA -0.523 60.633 61.300 -0.239 0.000 1.191 386 I CB 0.766 38.671 38.000 -0.158 0.000 1.343 386 I HN 0.383 nan 8.210 nan 0.000 0.458 387 F N 6.196 126.063 119.950 -0.138 0.000 2.405 387 F HA 0.522 5.050 4.527 0.002 0.000 0.355 387 F C 0.568 176.271 175.800 -0.162 0.000 1.121 387 F CA -0.476 57.390 58.000 -0.223 0.000 1.112 387 F CB 1.105 39.856 39.000 -0.416 0.000 1.126 387 F HN 0.544 nan 8.300 nan 0.000 0.481 388 C N -0.035 119.252 119.300 -0.022 0.000 3.336 388 C HA 0.866 5.328 4.460 0.002 0.000 0.339 388 C C 0.002 174.970 174.990 -0.037 0.000 1.468 388 C CA -0.821 58.169 59.018 -0.047 0.000 1.287 388 C CB 1.250 28.973 27.740 -0.030 0.000 1.682 388 C HN 0.930 nan 8.230 nan 0.000 0.451 389 T N -0.679 113.860 114.554 -0.024 0.000 2.899 389 T HA 0.412 4.764 4.350 0.002 0.000 0.284 389 T C 1.064 175.805 174.700 0.068 0.000 1.004 389 T CA 0.320 62.454 62.100 0.056 0.000 1.043 389 T CB 1.006 69.920 68.868 0.077 0.000 1.013 389 T HN 0.896 nan 8.240 nan 0.000 0.518 390 E N 1.299 121.544 120.200 0.075 0.000 2.160 390 E HA -0.216 4.136 4.350 0.002 0.000 0.195 390 E C 1.431 178.061 176.600 0.049 0.000 0.991 390 E CA 1.317 57.750 56.400 0.054 0.000 0.810 390 E CB -0.517 29.177 29.700 -0.010 0.000 0.742 390 E HN 0.805 nan 8.360 nan 0.000 0.466 391 E N 1.068 121.292 120.200 0.040 0.000 2.268 391 E HA -0.109 4.243 4.350 0.002 0.000 0.195 391 E C 1.820 178.438 176.600 0.030 0.000 0.995 391 E CA 0.947 57.365 56.400 0.031 0.000 0.836 391 E CB -0.145 29.570 29.700 0.025 0.000 0.763 391 E HN 0.458 nan 8.360 nan 0.000 0.491 392 Q N -0.412 119.406 119.800 0.031 0.000 2.392 392 Q HA 0.176 4.517 4.340 0.002 0.000 0.203 392 Q C 1.741 177.755 176.000 0.023 0.000 0.917 392 Q CA -0.039 55.776 55.803 0.020 0.000 0.939 392 Q CB 0.265 29.008 28.738 0.007 0.000 1.063 392 Q HN 0.314 nan 8.270 nan 0.000 0.516 393 I N 1.115 121.710 120.570 0.042 0.000 2.118 393 I HA -0.379 3.792 4.170 0.002 0.000 0.241 393 I C 2.662 178.799 176.117 0.035 0.000 1.070 393 I CA 1.538 62.867 61.300 0.049 0.000 1.327 393 I CB -0.328 37.728 38.000 0.094 0.000 1.034 393 I HN 0.238 nan 8.210 nan 0.000 0.405 394 R N 1.120 121.642 120.500 0.037 0.000 2.094 394 R HA -0.244 4.098 4.340 0.002 0.000 0.239 394 R C 1.897 178.213 176.300 0.026 0.000 1.137 394 R CA 2.460 58.580 56.100 0.032 0.000 0.943 394 R CB -0.369 29.950 30.300 0.032 0.000 0.850 394 R HN 0.332 nan 8.270 nan 0.000 0.433 395 D N 0.102 120.515 120.400 0.021 0.000 2.144 395 D HA -0.130 4.511 4.640 0.002 0.000 0.200 395 D C 1.932 178.242 176.300 0.016 0.000 0.978 395 D CA 0.985 54.995 54.000 0.016 0.000 0.833 395 D CB -0.120 40.684 40.800 0.007 0.000 0.961 395 D HN 0.327 nan 8.370 nan 0.000 0.470 396 E N 0.506 120.710 120.200 0.008 0.000 2.072 396 E HA -0.067 4.284 4.350 0.002 0.000 0.190 396 E C 2.489 179.099 176.600 0.017 0.000 0.982 396 E CA 0.235 56.635 56.400 0.000 0.000 0.803 396 E CB -0.313 29.373 29.700 -0.023 0.000 0.755 396 E HN 0.148 nan 8.360 nan 0.000 0.453 397 V N 2.569 122.493 119.914 0.017 0.000 2.343 397 V HA -0.239 3.883 4.120 0.002 0.000 0.247 397 V C 1.976 178.097 176.094 0.046 0.000 1.051 397 V CA 1.626 63.940 62.300 0.023 0.000 1.036 397 V CB -0.564 31.267 31.823 0.013 0.000 0.654 397 V HN 0.192 nan 8.190 nan 0.000 0.451 398 N N 1.026 119.755 118.700 0.048 0.000 2.104 398 N HA -0.138 4.603 4.740 0.002 0.000 0.190 398 N C 1.912 177.473 175.510 0.086 0.000 1.024 398 N CA 1.722 54.811 53.050 0.065 0.000 0.853 398 N CB -0.765 37.753 38.487 0.051 0.000 1.008 398 N HN 0.530 nan 8.380 nan 0.000 0.424 399 G N 0.226 109.077 108.800 0.085 0.000 2.422 399 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 399 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 399 G C 1.893 176.885 174.900 0.155 0.000 1.146 399 G CA 0.928 46.114 45.100 0.144 0.000 0.769 399 G HN 0.362 nan 8.290 nan 0.000 0.547 400 C N 0.230 119.580 119.300 0.083 0.000 2.446 400 C HA 0.108 4.569 4.460 0.002 0.000 0.277 400 C C 2.826 177.793 174.990 -0.039 0.000 1.275 400 C CA 0.306 59.332 59.018 0.014 0.000 1.727 400 C CB -0.900 26.847 27.740 0.012 0.000 2.010 400 C HN 0.471 nan 8.230 nan 0.000 0.486 401 I N 0.487 121.085 120.570 0.048 0.000 2.226 401 I HA -0.205 3.967 4.170 0.002 0.000 0.245 401 I C 2.788 178.968 176.117 0.106 0.000 1.100 401 I CA 1.469 62.829 61.300 0.100 0.000 1.374 401 I CB -0.517 37.615 38.000 0.219 0.000 1.057 401 I HN 0.340 nan 8.210 nan 0.000 0.413 402 R N 0.147 120.727 120.500 0.134 0.000 2.096 402 R HA -0.175 4.166 4.340 0.002 0.000 0.235 402 R C 2.266 178.625 176.300 0.099 0.000 1.127 402 R CA 1.143 57.345 56.100 0.171 0.000 0.968 402 R CB -0.498 29.919 30.300 0.195 0.000 0.861 402 R HN 0.243 nan 8.270 nan 0.000 0.440 403 L N 0.871 122.075 121.223 -0.033 0.000 2.083 403 L HA -0.136 4.205 4.340 0.002 0.000 0.209 403 L C 2.079 178.724 176.870 -0.374 0.000 1.083 403 L CA 1.500 56.133 54.840 -0.345 0.000 0.752 403 L CB -0.332 41.394 42.059 -0.555 0.000 0.899 403 L HN -0.114 nan 8.230 nan 0.000 0.433 404 V N -1.006 118.615 119.914 -0.488 0.000 2.261 404 V HA -0.337 3.784 4.120 0.002 0.000 0.246 404 V C 2.292 177.896 176.094 -0.816 0.000 1.047 404 V CA 2.111 63.864 62.300 -0.913 0.000 1.015 404 V CB -0.913 30.006 31.823 -1.506 0.000 0.642 404 V HN 0.422 nan 8.190 nan 0.000 0.446 405 Y N 0.284 120.380 120.300 -0.340 0.000 2.293 405 Y HA -0.178 4.374 4.550 0.002 0.000 0.291 405 Y C 2.449 178.366 175.900 0.028 0.000 1.137 405 Y CA 1.596 59.643 58.100 -0.088 0.000 1.202 405 Y CB -0.461 38.001 38.460 0.004 0.000 0.990 405 Y HN 0.334 nan 8.280 nan 0.000 0.537 406 D N 0.129 120.600 120.400 0.119 0.000 2.078 406 D HA -0.196 4.445 4.640 0.002 0.000 0.193 406 D C 2.065 178.457 176.300 0.153 0.000 0.990 406 D CA 1.710 55.786 54.000 0.126 0.000 0.827 406 D CB -0.200 40.660 40.800 0.101 0.000 0.975 406 D HN 0.255 nan 8.370 nan 0.000 0.451 407 M N -0.809 118.855 119.600 0.106 0.000 2.117 407 M HA -0.177 4.305 4.480 0.002 0.000 0.262 407 M C 2.158 178.840 176.300 0.636 0.000 1.065 407 M CA 0.967 56.478 55.300 0.351 0.000 1.114 407 M CB -0.379 32.346 32.600 0.208 0.000 1.361 407 M HN 0.111 nan 8.290 nan 0.000 0.408 408 Y N 0.634 121.126 120.300 0.320 0.000 2.274 408 Y HA -0.164 4.387 4.550 0.003 0.000 0.290 408 Y C 3.040 179.085 175.900 0.241 0.000 1.145 408 Y CA 1.286 59.650 58.100 0.440 0.000 1.203 408 Y CB -1.512 37.200 38.460 0.419 0.000 0.984 408 Y HN 0.395 nan 8.280 nan 0.000 0.533 409 S N -1.603 114.304 115.700 0.344 0.000 2.419 409 S HA -0.165 4.306 4.470 0.002 0.000 0.233 409 S C 1.911 176.530 174.600 0.031 0.000 1.016 409 S CA 1.556 59.868 58.200 0.188 0.000 0.974 409 S CB -0.932 62.371 63.200 0.172 0.000 0.786 409 S HN 0.395 nan 8.310 nan 0.000 0.492 410 T N 1.366 115.878 114.554 -0.070 0.000 2.881 410 T HA 0.091 4.442 4.350 0.002 0.000 0.270 410 T C 0.757 175.148 174.700 -0.515 0.000 1.068 410 T CA 1.205 63.073 62.100 -0.387 0.000 1.131 410 T CB -0.438 68.002 68.868 -0.712 0.000 0.871 410 T HN 0.578 nan 8.240 nan 0.000 0.479 411 F N 0.330 120.216 119.950 -0.107 0.000 2.776 411 F HA 0.384 4.913 4.527 0.003 0.000 0.300 411 F C 1.892 177.526 175.800 -0.277 0.000 1.116 411 F CA -0.201 57.664 58.000 -0.224 0.000 1.375 411 F CB -0.359 38.181 39.000 -0.767 0.000 1.109 411 F HN 0.213 nan 8.300 nan 0.000 0.585 412 G N 0.411 109.169 108.800 -0.071 0.000 2.160 412 G HA2 -0.316 3.645 3.960 0.002 0.000 0.251 412 G HA3 -0.316 3.645 3.960 0.002 0.000 0.251 412 G C 0.034 175.009 174.900 0.124 0.000 1.008 412 G CA -0.497 44.634 45.100 0.051 0.000 0.724 412 G HN 0.111 nan 8.290 nan 0.000 0.514 413 F N 0.772 120.846 119.950 0.206 0.000 2.578 413 F HA 0.282 4.810 4.527 0.003 0.000 0.381 413 F C 1.555 177.449 175.800 0.158 0.000 1.069 413 F CA -0.418 57.661 58.000 0.132 0.000 1.231 413 F CB 0.637 39.702 39.000 0.109 0.000 1.086 413 F HN 0.127 nan 8.300 nan 0.000 0.564 414 E N 1.629 122.015 120.200 0.311 0.000 2.472 414 E HA -0.018 4.334 4.350 0.002 0.000 0.196 414 E C 0.360 177.069 176.600 0.181 0.000 1.033 414 E CA 0.196 56.723 56.400 0.212 0.000 0.886 414 E CB 0.437 30.221 29.700 0.140 0.000 0.944 414 E HN 0.472 nan 8.360 nan 0.000 0.492 415 K N 1.457 121.967 120.400 0.183 0.000 2.572 415 K HA 0.377 4.698 4.320 0.002 0.000 0.244 415 K C -1.220 175.505 176.600 0.208 0.000 0.965 415 K CA -0.192 56.169 56.287 0.124 0.000 0.943 415 K CB 0.486 32.979 32.500 -0.011 0.000 1.154 415 K HN -0.130 nan 8.250 nan 0.000 0.447 416 I N 4.667 125.407 120.570 0.284 0.000 2.439 416 I HA 0.253 4.424 4.170 0.002 0.000 0.283 416 I C -0.695 175.630 176.117 0.347 0.000 1.023 416 I CA -1.141 60.384 61.300 0.375 0.000 1.100 416 I CB 1.925 40.230 38.000 0.509 0.000 1.238 416 I HN 0.177 nan 8.210 nan 0.000 0.445 417 V N 7.147 127.266 119.914 0.342 0.000 2.427 417 V HA 0.432 4.553 4.120 0.002 0.000 0.286 417 V C 0.059 176.247 176.094 0.157 0.000 1.034 417 V CA -0.620 61.830 62.300 0.251 0.000 0.893 417 V CB 2.071 34.078 31.823 0.306 0.000 0.982 417 V HN 0.379 nan 8.190 nan 0.000 0.452 418 V N 5.302 125.266 119.914 0.084 0.000 2.513 418 V HA 0.591 4.713 4.120 0.002 0.000 0.299 418 V C -0.143 175.925 176.094 -0.044 0.000 1.035 418 V CA -0.861 61.381 62.300 -0.098 0.000 0.889 418 V CB 1.718 33.472 31.823 -0.115 0.000 0.988 418 V HN 0.865 nan 8.190 nan 0.000 0.440 419 K N 3.265 123.579 120.400 -0.144 0.000 2.477 419 K HA 0.662 4.983 4.320 0.002 0.000 0.255 419 K C -1.730 174.777 176.600 -0.155 0.000 0.952 419 K CA -1.013 55.240 56.287 -0.056 0.000 0.826 419 K CB 2.747 35.233 32.500 -0.024 0.000 1.331 419 K HN 0.417 nan 8.250 nan 0.000 0.437 420 L N 1.768 122.936 121.223 -0.090 0.000 2.295 420 L HA 0.330 4.671 4.340 0.002 0.000 0.281 420 L C -1.018 175.877 176.870 0.042 0.000 1.018 420 L CA -0.043 54.712 54.840 -0.140 0.000 0.841 420 L CB 1.264 43.159 42.059 -0.273 0.000 1.218 420 L HN 0.489 nan 8.230 nan 0.000 0.424 421 S N 2.973 118.678 115.700 0.009 0.000 2.439 421 S HA 0.443 4.914 4.470 0.002 0.000 0.282 421 S C 0.461 175.114 174.600 0.087 0.000 1.170 421 S CA -0.395 57.832 58.200 0.045 0.000 1.054 421 S CB 0.284 63.483 63.200 -0.000 0.000 0.956 421 S HN 0.793 nan 8.310 nan 0.000 0.490 422 T N 0.466 115.085 114.554 0.108 0.000 2.824 422 T HA 0.367 4.719 4.350 0.002 0.000 0.277 422 T C 0.376 175.065 174.700 -0.018 0.000 0.975 422 T CA -1.225 60.939 62.100 0.107 0.000 0.966 422 T CB 0.281 69.196 68.868 0.078 0.000 1.054 422 T HN 0.703 nan 8.240 nan 0.000 0.533 423 R N 0.968 121.354 120.500 -0.190 0.000 2.481 423 R HA 0.088 4.429 4.340 0.002 0.000 0.291 423 R C -2.435 173.569 176.300 -0.493 0.000 0.934 423 R CA -0.915 54.696 56.100 -0.816 0.000 1.116 423 R CB -0.794 28.757 30.300 -1.248 0.000 0.895 423 R HN 0.465 nan 8.270 nan 0.000 0.410 424 P HA 0.055 nan 4.420 nan 0.000 0.278 424 P C -0.136 177.031 177.300 -0.221 0.000 1.266 424 P CA -0.461 62.511 63.100 -0.215 0.000 0.807 424 P CB 1.020 32.661 31.700 -0.098 0.000 1.094 425 E N 0.306 120.425 120.200 -0.134 0.000 2.085 425 E HA -0.174 4.177 4.350 0.002 0.000 0.194 425 E C -0.130 176.416 176.600 -0.090 0.000 0.994 425 E CA 1.313 57.646 56.400 -0.112 0.000 0.801 425 E CB 0.007 29.662 29.700 -0.076 0.000 0.743 425 E HN 0.219 nan 8.360 nan 0.000 0.453 426 K N 0.868 121.237 120.400 -0.052 0.000 2.281 426 K HA 0.260 4.582 4.320 0.002 0.000 0.272 426 K C -0.732 175.898 176.600 0.050 0.000 1.048 426 K CA -0.220 56.061 56.287 -0.010 0.000 0.898 426 K CB 1.286 33.781 32.500 -0.008 0.000 1.128 426 K HN 0.183 nan 8.250 nan 0.000 0.460 427 R N 2.124 122.667 120.500 0.071 0.000 2.734 427 R HA 0.603 4.944 4.340 0.002 0.000 0.271 427 R C -0.770 175.704 176.300 0.290 0.000 1.021 427 R CA -1.017 55.216 56.100 0.222 0.000 0.893 427 R CB 0.798 31.125 30.300 0.044 0.000 1.244 427 R HN 0.461 nan 8.270 nan 0.000 0.464 428 I N -1.741 119.107 120.570 0.463 0.000 2.750 428 I HA 0.895 5.066 4.170 0.002 0.000 0.308 428 I C 0.116 176.509 176.117 0.459 0.000 1.016 428 I CA -0.535 60.996 61.300 0.386 0.000 1.098 428 I CB 1.962 40.193 38.000 0.385 0.000 1.279 428 I HN 1.032 nan 8.210 nan 0.000 0.454 429 G N 2.711 111.706 108.800 0.326 0.000 2.663 429 G HA2 -0.015 3.946 3.960 0.002 0.000 0.686 429 G HA3 -0.015 3.946 3.960 0.002 0.000 0.686 429 G C -0.477 174.635 174.900 0.352 0.000 1.246 429 G CA -0.296 44.984 45.100 0.300 0.000 0.795 429 G HN 1.338 nan 8.290 nan 0.000 0.627 430 S N -0.135 115.729 115.700 0.273 0.000 2.632 430 S HA 0.546 5.017 4.470 0.002 0.000 0.267 430 S C 0.993 175.792 174.600 0.331 0.000 1.276 430 S CA 0.440 58.785 58.200 0.242 0.000 0.998 430 S CB 1.635 64.927 63.200 0.152 0.000 0.953 430 S HN 0.586 nan 8.310 nan 0.000 0.547 431 D N 1.441 121.974 120.400 0.223 0.000 2.144 431 D HA -0.038 4.604 4.640 0.002 0.000 0.199 431 D C 2.394 178.826 176.300 0.220 0.000 0.984 431 D CA 1.897 56.020 54.000 0.206 0.000 0.834 431 D CB -0.884 39.979 40.800 0.105 0.000 0.955 431 D HN 0.894 nan 8.370 nan 0.000 0.465 432 E N 0.983 121.280 120.200 0.163 0.000 2.085 432 E HA -0.164 4.187 4.350 0.002 0.000 0.194 432 E C 2.059 178.753 176.600 0.157 0.000 0.994 432 E CA 1.352 57.830 56.400 0.129 0.000 0.801 432 E CB -0.818 28.931 29.700 0.082 0.000 0.743 432 E HN 0.306 nan 8.360 nan 0.000 0.453 433 M N -1.743 117.963 119.600 0.177 0.000 2.117 433 M HA -0.036 4.445 4.480 0.002 0.000 0.262 433 M C 2.378 178.794 176.300 0.194 0.000 1.065 433 M CA 1.692 57.107 55.300 0.191 0.000 1.114 433 M CB -0.242 32.453 32.600 0.158 0.000 1.361 433 M HN 0.531 nan 8.290 nan 0.000 0.408 434 W N 1.103 122.485 121.300 0.136 0.000 2.388 434 W HA -0.151 4.510 4.660 0.002 0.000 0.294 434 W C 2.095 178.662 176.519 0.079 0.000 1.212 434 W CA 0.914 58.309 57.345 0.083 0.000 1.271 434 W CB -0.342 29.146 29.460 0.046 0.000 1.126 434 W HN 0.216 nan 8.180 nan 0.000 0.535 435 D N -0.353 120.226 120.400 0.298 0.000 2.117 435 D HA -0.183 4.458 4.640 0.002 0.000 0.197 435 D C 1.988 178.393 176.300 0.175 0.000 0.987 435 D CA 1.402 55.521 54.000 0.198 0.000 0.829 435 D CB -0.484 40.401 40.800 0.142 0.000 0.961 435 D HN 0.128 nan 8.370 nan 0.000 0.460 436 R N 0.861 121.473 120.500 0.186 0.000 2.073 436 R HA -0.062 4.279 4.340 0.002 0.000 0.234 436 R C 2.121 178.560 176.300 0.232 0.000 1.134 436 R CA 1.637 57.855 56.100 0.197 0.000 0.952 436 R CB -0.287 30.131 30.300 0.196 0.000 0.850 436 R HN 0.089 nan 8.270 nan 0.000 0.433 437 A N 0.599 123.551 122.820 0.219 0.000 1.898 437 A HA -0.157 4.165 4.320 0.002 0.000 0.216 437 A C 1.976 179.553 177.584 -0.011 0.000 1.181 437 A CA 1.656 53.673 52.037 -0.033 0.000 0.620 437 A CB -0.501 18.239 19.000 -0.434 0.000 0.819 437 A HN 0.528 nan 8.150 nan 0.000 0.442 438 E N -0.319 119.928 120.200 0.079 0.000 2.110 438 E HA -0.109 4.242 4.350 0.002 0.000 0.193 438 E C 2.291 178.964 176.600 0.122 0.000 0.988 438 E CA 0.932 57.406 56.400 0.123 0.000 0.804 438 E CB -0.258 29.566 29.700 0.207 0.000 0.745 438 E HN 0.621 nan 8.360 nan 0.000 0.458 439 A N 1.559 124.456 122.820 0.128 0.000 1.898 439 A HA -0.204 4.117 4.320 0.002 0.000 0.216 439 A C 1.711 179.350 177.584 0.092 0.000 1.181 439 A CA 1.558 53.670 52.037 0.124 0.000 0.620 439 A CB -0.303 18.767 19.000 0.117 0.000 0.819 439 A HN 0.091 nan 8.150 nan 0.000 0.442 440 D N 0.180 120.629 120.400 0.081 0.000 2.123 440 D HA -0.127 4.514 4.640 0.002 0.000 0.196 440 D C 1.932 178.240 176.300 0.014 0.000 0.992 440 D CA 1.082 55.118 54.000 0.060 0.000 0.833 440 D CB -0.281 40.568 40.800 0.081 0.000 0.954 440 D HN 0.461 nan 8.370 nan 0.000 0.455 441 L N 0.451 121.660 121.223 -0.022 0.000 2.109 441 L HA -0.074 4.267 4.340 0.002 0.000 0.207 441 L C 2.546 179.328 176.870 -0.147 0.000 1.086 441 L CA 0.877 55.663 54.840 -0.090 0.000 0.760 441 L CB -0.385 41.598 42.059 -0.127 0.000 0.910 441 L HN -0.035 nan 8.230 nan 0.000 0.437 442 A N -0.152 122.620 122.820 -0.080 0.000 1.902 442 A HA -0.146 4.176 4.320 0.002 0.000 0.217 442 A C 2.331 179.938 177.584 0.040 0.000 1.181 442 A CA 1.687 53.695 52.037 -0.049 0.000 0.623 442 A CB -0.792 18.335 19.000 0.211 0.000 0.818 442 A HN 0.181 nan 8.150 nan 0.000 0.443 443 V N -0.131 119.819 119.914 0.060 0.000 2.343 443 V HA -0.244 3.877 4.120 0.002 0.000 0.247 443 V C 3.047 179.167 176.094 0.044 0.000 1.051 443 V CA 1.874 64.215 62.300 0.069 0.000 1.036 443 V CB -1.185 30.677 31.823 0.064 0.000 0.654 443 V HN 0.621 nan 8.190 nan 0.000 0.451 444 A N -0.332 122.495 122.820 0.011 0.000 1.902 444 A HA -0.169 4.152 4.320 0.002 0.000 0.217 444 A C 2.122 179.713 177.584 0.011 0.000 1.181 444 A CA 1.671 53.715 52.037 0.010 0.000 0.623 444 A CB -0.526 18.471 19.000 -0.004 0.000 0.818 444 A HN 0.394 nan 8.150 nan 0.000 0.443 445 L N 0.167 121.362 121.223 -0.047 0.000 2.046 445 L HA -0.155 4.186 4.340 0.002 0.000 0.208 445 L C 2.408 179.338 176.870 0.100 0.000 1.077 445 L CA 2.089 56.911 54.840 -0.029 0.000 0.747 445 L CB -1.323 40.548 42.059 -0.313 0.000 0.896 445 L HN 0.529 nan 8.230 nan 0.000 0.432 446 E N -0.804 119.479 120.200 0.137 0.000 2.077 446 E HA -0.264 4.087 4.350 0.002 0.000 0.193 446 E C 2.025 178.674 176.600 0.082 0.000 0.989 446 E CA 1.114 57.595 56.400 0.136 0.000 0.800 446 E CB -0.128 29.652 29.700 0.133 0.000 0.746 446 E HN 0.516 nan 8.360 nan 0.000 0.452 447 E N 0.773 121.013 120.200 0.066 0.000 2.160 447 E HA -0.165 4.186 4.350 0.002 0.000 0.195 447 E C 1.344 177.970 176.600 0.044 0.000 0.991 447 E CA 0.781 57.211 56.400 0.049 0.000 0.810 447 E CB 0.117 29.844 29.700 0.044 0.000 0.742 447 E HN 0.169 nan 8.360 nan 0.000 0.466 448 N N 0.720 119.451 118.700 0.052 0.000 2.270 448 N HA -0.003 4.739 4.740 0.002 0.000 0.198 448 N C -0.493 175.033 175.510 0.027 0.000 1.117 448 N CA 0.077 53.152 53.050 0.041 0.000 0.845 448 N CB 0.387 38.912 38.487 0.063 0.000 0.980 448 N HN 0.149 nan 8.380 nan 0.000 0.486 449 N N 0.915 119.642 118.700 0.045 0.000 2.727 449 N HA -0.187 4.554 4.740 0.002 0.000 0.249 449 N C -0.761 174.777 175.510 0.047 0.000 1.048 449 N CA 0.702 53.776 53.050 0.040 0.000 0.714 449 N CB -1.384 37.111 38.487 0.014 0.000 0.959 449 N HN 0.409 nan 8.380 nan 0.000 0.544 450 I N 1.030 121.658 120.570 0.096 0.000 2.312 450 I HA 0.265 4.436 4.170 0.002 0.000 0.290 450 I C -2.021 174.223 176.117 0.212 0.000 1.008 450 I CA -1.749 59.632 61.300 0.135 0.000 1.226 450 I CB 1.386 39.493 38.000 0.178 0.000 1.371 450 I HN -0.246 nan 8.210 nan 0.000 0.468 451 P HA 0.280 nan 4.420 nan 0.000 0.275 451 P C -0.988 176.412 177.300 0.166 0.000 1.227 451 P CA 0.032 63.182 63.100 0.083 0.000 0.781 451 P CB 0.477 32.192 31.700 0.026 0.000 0.906 452 F N -1.036 118.867 119.950 -0.079 0.000 2.745 452 F HA 0.699 5.227 4.527 0.002 0.000 0.316 452 F C -1.179 174.523 175.800 -0.164 0.000 1.155 452 F CA -1.216 56.708 58.000 -0.127 0.000 0.937 452 F CB 1.594 40.482 39.000 -0.187 0.000 1.361 452 F HN 0.255 nan 8.300 nan 0.000 0.472 453 E N 0.662 120.869 120.200 0.012 0.000 2.312 453 E HA 0.392 4.743 4.350 0.002 0.000 0.267 453 E C -1.920 174.700 176.600 0.034 0.000 0.894 453 E CA -0.769 55.586 56.400 -0.075 0.000 0.773 453 E CB 2.088 31.788 29.700 -0.000 0.000 1.241 453 E HN 0.706 nan 8.360 nan 0.000 0.432 454 Y N 1.225 121.595 120.300 0.116 0.000 2.301 454 Y HA 0.141 4.692 4.550 0.002 0.000 0.328 454 Y C 0.499 176.435 175.900 0.060 0.000 1.242 454 Y CA 0.069 58.247 58.100 0.130 0.000 1.323 454 Y CB 1.075 39.590 38.460 0.092 0.000 1.266 454 Y HN 0.451 nan 8.280 nan 0.000 0.527 455 Q N 3.325 123.251 119.800 0.210 0.000 2.490 455 Q HA 0.364 4.706 4.340 0.002 0.000 0.255 455 Q C -1.687 174.362 176.000 0.081 0.000 0.997 455 Q CA -0.434 55.429 55.803 0.100 0.000 0.709 455 Q CB 0.520 29.287 28.738 0.048 0.000 1.255 455 Q HN 0.690 nan 8.270 nan 0.000 0.486 456 L N 2.817 124.074 121.223 0.058 0.000 2.540 456 L HA 0.161 4.502 4.340 0.002 0.000 0.276 456 L C 1.364 178.222 176.870 -0.019 0.000 1.212 456 L CA 1.053 55.900 54.840 0.012 0.000 0.893 456 L CB 0.193 42.244 42.059 -0.013 0.000 1.138 456 L HN 1.045 nan 8.230 nan 0.000 0.491 457 G N 1.887 110.658 108.800 -0.047 0.000 2.166 457 G HA2 -0.252 3.710 3.960 0.002 0.000 0.260 457 G HA3 -0.252 3.710 3.960 0.002 0.000 0.260 457 G C 0.688 175.556 174.900 -0.053 0.000 0.986 457 G CA 0.174 45.229 45.100 -0.075 0.000 0.683 457 G HN 0.715 nan 8.290 nan 0.000 0.527 458 E N 0.257 120.441 120.200 -0.027 0.000 2.476 458 E HA 0.231 4.583 4.350 0.002 0.000 0.196 458 E C 1.701 178.292 176.600 -0.015 0.000 1.029 458 E CA 0.486 56.876 56.400 -0.018 0.000 0.896 458 E CB 0.297 29.989 29.700 -0.013 0.000 1.012 458 E HN 0.589 nan 8.360 nan 0.000 0.475 459 G N 0.980 109.775 108.800 -0.009 0.000 2.634 459 G HA2 0.356 4.317 3.960 0.002 0.000 0.255 459 G HA3 0.356 4.317 3.960 0.002 0.000 0.255 459 G C 0.133 175.005 174.900 -0.046 0.000 1.205 459 G CA 0.064 45.170 45.100 0.010 0.000 0.884 459 G HN 0.183 nan 8.290 nan 0.000 0.549 460 A N -0.396 122.299 122.820 -0.208 0.000 2.313 460 A HA 0.487 4.808 4.320 0.002 0.000 0.261 460 A C 0.997 178.398 177.584 -0.305 0.000 1.090 460 A CA 0.066 51.815 52.037 -0.480 0.000 0.807 460 A CB 0.151 18.354 19.000 -1.328 0.000 1.055 460 A HN 1.222 nan 8.150 nan 0.000 0.492 461 F N -0.758 119.059 119.950 -0.223 0.000 2.408 461 F HA -0.117 4.411 4.527 0.002 0.000 0.300 461 F C 1.216 177.115 175.800 0.165 0.000 1.090 461 F CA 1.268 59.283 58.000 0.025 0.000 1.427 461 F CB -0.895 38.136 39.000 0.051 0.000 1.070 461 F HN 0.573 nan 8.300 nan 0.000 0.549 462 Y N -0.459 119.558 120.300 -0.472 0.000 2.458 462 Y HA 0.739 5.291 4.550 0.002 0.000 0.256 462 Y C 0.632 176.247 175.900 -0.475 0.000 1.159 462 Y CA -0.508 57.352 58.100 -0.401 0.000 1.261 462 Y CB -0.158 37.903 38.460 -0.664 0.000 1.119 462 Y HN 0.145 nan 8.280 nan 0.000 0.524 463 G N 0.504 108.923 108.800 -0.635 0.000 2.340 463 G HA2 0.310 4.271 3.960 0.002 0.000 0.298 463 G HA3 0.310 4.271 3.960 0.002 0.000 0.298 463 G C -3.467 171.178 174.900 -0.425 0.000 1.498 463 G CA -1.278 43.311 45.100 -0.851 0.000 0.847 463 G HN -0.146 nan 8.290 nan 0.000 0.594 464 P HA 0.426 nan 4.420 nan 0.000 0.274 464 P C -1.048 176.183 177.300 -0.116 0.000 1.246 464 P CA -0.085 63.019 63.100 0.008 0.000 0.795 464 P CB 1.281 33.026 31.700 0.075 0.000 1.006 465 K N 1.252 121.608 120.400 -0.073 0.000 2.468 465 K HA 0.551 4.872 4.320 0.002 0.000 0.252 465 K C -0.484 176.046 176.600 -0.117 0.000 0.932 465 K CA -0.716 55.512 56.287 -0.099 0.000 0.794 465 K CB 2.029 34.475 32.500 -0.090 0.000 1.241 465 K HN 0.354 nan 8.250 nan 0.000 0.428 466 I N 2.702 123.186 120.570 -0.143 0.000 2.325 466 I HA 0.111 4.282 4.170 0.002 0.000 0.291 466 I C -0.084 175.884 176.117 -0.248 0.000 1.019 466 I CA -0.192 60.951 61.300 -0.260 0.000 1.302 466 I CB 0.860 38.697 38.000 -0.272 0.000 1.401 466 I HN 0.453 nan 8.210 nan 0.000 0.485 467 E N 6.285 126.306 120.200 -0.297 0.000 2.151 467 E HA 0.392 4.744 4.350 0.002 0.000 0.275 467 E C -1.346 175.061 176.600 -0.322 0.000 0.936 467 E CA -0.587 55.703 56.400 -0.183 0.000 0.777 467 E CB 1.716 31.360 29.700 -0.093 0.000 1.108 467 E HN 0.309 nan 8.360 nan 0.000 0.401 468 F N 1.791 121.750 119.950 0.015 0.000 2.361 468 F HA 0.199 4.727 4.527 0.002 0.000 0.364 468 F C 0.609 176.455 175.800 0.077 0.000 1.117 468 F CA -0.677 57.358 58.000 0.058 0.000 1.071 468 F CB 1.425 40.453 39.000 0.047 0.000 1.188 468 F HN 0.199 nan 8.300 nan 0.000 0.464 469 T N 2.688 117.345 114.554 0.173 0.000 2.867 469 T HA 0.808 5.159 4.350 0.002 0.000 0.282 469 T C -0.457 174.251 174.700 0.014 0.000 1.000 469 T CA -0.798 61.317 62.100 0.025 0.000 1.042 469 T CB 1.490 70.276 68.868 -0.137 0.000 0.973 469 T HN 0.399 nan 8.240 nan 0.000 0.465 470 L N 1.655 122.771 121.223 -0.178 0.000 2.319 470 L HA 0.623 4.964 4.340 0.002 0.000 0.267 470 L C -1.068 175.561 176.870 -0.403 0.000 1.011 470 L CA -1.423 53.287 54.840 -0.216 0.000 0.818 470 L CB 1.727 43.524 42.059 -0.436 0.000 1.316 470 L HN 0.662 nan 8.230 nan 0.000 0.432 471 Y N -0.524 119.705 120.300 -0.118 0.000 2.468 471 Y HA 0.325 4.876 4.550 0.002 0.000 0.342 471 Y C 0.028 175.919 175.900 -0.015 0.000 1.021 471 Y CA -1.276 56.817 58.100 -0.012 0.000 1.079 471 Y CB 1.365 39.807 38.460 -0.029 0.000 1.226 471 Y HN 0.580 nan 8.280 nan 0.000 0.460 472 D N -0.544 119.975 120.400 0.199 0.000 2.511 472 D HA 0.075 4.717 4.640 0.002 0.000 0.276 472 D C 1.282 177.654 176.300 0.119 0.000 1.220 472 D CA -0.601 53.476 54.000 0.129 0.000 1.077 472 D CB 0.084 41.018 40.800 0.223 0.000 1.126 472 D HN 0.637 nan 8.370 nan 0.000 0.583 473 C N -1.544 117.814 119.300 0.096 0.000 2.422 473 C HA 0.078 4.539 4.460 0.002 0.000 0.286 473 C C 2.009 177.050 174.990 0.086 0.000 1.412 473 C CA -0.105 58.960 59.018 0.078 0.000 1.786 473 C CB -1.644 26.139 27.740 0.072 0.000 1.835 473 C HN 0.513 nan 8.230 nan 0.000 0.533 474 L N 0.671 121.962 121.223 0.113 0.000 2.667 474 L HA 0.188 4.530 4.340 0.002 0.000 0.232 474 L C 0.821 177.747 176.870 0.094 0.000 1.138 474 L CA 0.664 55.559 54.840 0.090 0.000 0.921 474 L CB -0.485 41.628 42.059 0.089 0.000 1.180 474 L HN 0.302 nan 8.230 nan 0.000 0.487 475 D N 1.059 121.539 120.400 0.133 0.000 2.870 475 D HA -0.201 4.440 4.640 0.002 0.000 0.228 475 D C 0.329 176.781 176.300 0.253 0.000 1.147 475 D CA 0.657 54.770 54.000 0.189 0.000 0.757 475 D CB -0.318 40.531 40.800 0.081 0.000 1.091 475 D HN 0.259 nan 8.370 nan 0.000 0.429 476 R N -0.035 120.558 120.500 0.156 0.000 2.404 476 R HA 0.704 5.045 4.340 0.002 0.000 0.291 476 R C 0.295 176.430 176.300 -0.274 0.000 1.025 476 R CA -0.061 56.010 56.100 -0.048 0.000 0.991 476 R CB 1.346 31.575 30.300 -0.119 0.000 1.053 476 R HN 0.188 nan 8.270 nan 0.000 0.479 477 A N 3.023 125.535 122.820 -0.514 0.000 2.366 477 A HA 0.324 4.645 4.320 0.002 0.000 0.272 477 A C -1.262 175.808 177.584 -0.857 0.000 1.135 477 A CA -0.220 51.293 52.037 -0.872 0.000 0.804 477 A CB 0.174 18.834 19.000 -0.566 0.000 1.064 477 A HN 0.705 nan 8.150 nan 0.000 0.499 478 W N 0.872 121.894 121.300 -0.463 0.000 2.683 478 W HA 0.428 5.088 4.660 -0.000 0.000 0.329 478 W C 0.211 176.599 176.519 -0.218 0.000 1.037 478 W CA -0.405 56.776 57.345 -0.274 0.000 1.232 478 W CB 1.488 30.802 29.460 -0.244 0.000 1.390 478 W HN 0.768 nan 8.180 nan 0.000 0.465 479 Q N 2.704 122.544 119.800 0.066 0.000 2.286 479 Q HA 0.224 4.565 4.340 0.002 0.000 0.267 479 Q C -0.157 175.906 176.000 0.105 0.000 1.028 479 Q CA 0.498 56.335 55.803 0.057 0.000 0.901 479 Q CB 0.750 29.509 28.738 0.035 0.000 1.183 479 Q HN 0.795 nan 8.270 nan 0.000 0.392 480 C N 2.551 121.934 119.300 0.139 0.000 3.186 480 C HA 0.480 4.941 4.460 0.002 0.000 0.130 480 C C 1.082 176.193 174.990 0.202 0.000 2.543 480 C CA 0.125 59.246 59.018 0.172 0.000 0.995 480 C CB -0.457 27.407 27.740 0.206 0.000 1.604 480 C HN 1.008 nan 8.230 nan 0.000 0.645 481 G N 0.545 109.527 108.800 0.303 0.000 2.554 481 G HA2 0.448 4.410 3.960 0.002 0.000 0.238 481 G HA3 0.448 4.410 3.960 0.002 0.000 0.238 481 G C -0.498 174.585 174.900 0.304 0.000 1.259 481 G CA 0.731 45.949 45.100 0.196 0.000 0.843 481 G HN 0.586 nan 8.290 nan 0.000 0.582 482 T N -0.795 113.879 114.554 0.199 0.000 2.942 482 T HA 0.470 4.822 4.350 0.002 0.000 0.327 482 T C -1.341 173.429 174.700 0.117 0.000 1.360 482 T CA -0.448 61.760 62.100 0.181 0.000 1.055 482 T CB 1.616 70.542 68.868 0.096 0.000 1.261 482 T HN 0.636 nan 8.240 nan 0.000 0.485 483 V N 4.872 124.845 119.914 0.098 0.000 2.525 483 V HA 0.568 4.690 4.120 0.002 0.000 0.299 483 V C -0.696 175.391 176.094 -0.011 0.000 1.034 483 V CA -0.768 61.561 62.300 0.049 0.000 0.863 483 V CB 1.757 33.627 31.823 0.078 0.000 0.999 483 V HN 0.912 nan 8.190 nan 0.000 0.423 484 Q N 3.702 123.494 119.800 -0.014 0.000 2.375 484 Q HA 0.715 5.057 4.340 0.002 0.000 0.271 484 Q C -1.463 174.484 176.000 -0.089 0.000 1.074 484 Q CA -0.940 54.809 55.803 -0.090 0.000 0.808 484 Q CB 3.198 31.848 28.738 -0.148 0.000 1.327 484 Q HN 0.533 nan 8.270 nan 0.000 0.441 485 L N 2.149 123.241 121.223 -0.219 0.000 2.305 485 L HA 0.452 4.793 4.340 0.002 0.000 0.284 485 L C -1.442 175.128 176.870 -0.500 0.000 1.013 485 L CA -0.169 54.467 54.840 -0.340 0.000 0.819 485 L CB 1.346 43.146 42.059 -0.432 0.000 1.227 485 L HN 0.555 nan 8.230 nan 0.000 0.417 486 D N 3.957 124.140 120.400 -0.362 0.000 2.471 486 D HA 0.264 4.905 4.640 0.002 0.000 0.245 486 D C -0.393 175.794 176.300 -0.188 0.000 1.116 486 D CA -0.213 53.637 54.000 -0.250 0.000 0.853 486 D CB 0.696 41.568 40.800 0.119 0.000 1.123 486 D HN 0.323 nan 8.370 nan 0.000 0.540 487 F N 1.621 121.505 119.950 -0.110 0.000 2.639 487 F HA 0.251 4.780 4.527 0.003 0.000 0.302 487 F C 1.811 177.584 175.800 -0.045 0.000 1.097 487 F CA -0.283 57.671 58.000 -0.076 0.000 1.294 487 F CB 0.301 39.243 39.000 -0.096 0.000 1.027 487 F HN 0.220 nan 8.300 nan 0.000 0.550 488 S N -0.487 115.278 115.700 0.108 0.000 2.731 488 S HA 0.057 4.529 4.470 0.002 0.000 0.244 488 S C 1.771 176.425 174.600 0.090 0.000 1.084 488 S CA -0.077 58.186 58.200 0.105 0.000 0.877 488 S CB -0.159 63.108 63.200 0.112 0.000 0.798 488 S HN 0.269 nan 8.310 nan 0.000 0.496 489 L N 3.626 124.879 121.223 0.051 0.000 2.012 489 L HA 0.022 4.363 4.340 0.002 0.000 0.210 489 L C -1.425 175.463 176.870 0.030 0.000 1.073 489 L CA 2.130 56.985 54.840 0.024 0.000 0.748 489 L CB -1.423 40.593 42.059 -0.072 0.000 0.891 489 L HN 0.108 nan 8.230 nan 0.000 0.431 490 P HA -0.205 nan 4.420 nan 0.000 0.215 490 P C 2.038 179.380 177.300 0.070 0.000 1.157 490 P CA 2.072 65.205 63.100 0.055 0.000 0.874 490 P CB -0.118 31.620 31.700 0.064 0.000 0.790 491 S N -1.055 114.689 115.700 0.075 0.000 2.368 491 S HA -0.152 4.319 4.470 0.002 0.000 0.224 491 S C 1.963 176.603 174.600 0.066 0.000 1.029 491 S CA 1.120 59.362 58.200 0.071 0.000 0.988 491 S CB -0.557 62.686 63.200 0.072 0.000 0.838 491 S HN -0.023 nan 8.310 nan 0.000 0.462 492 R N 0.109 120.653 120.500 0.072 0.000 2.152 492 R HA 0.116 4.457 4.340 0.002 0.000 0.232 492 R C 1.335 177.666 176.300 0.052 0.000 1.117 492 R CA 1.033 57.176 56.100 0.073 0.000 0.981 492 R CB -0.186 30.174 30.300 0.099 0.000 0.870 492 R HN 0.406 nan 8.270 nan 0.000 0.451 493 L N 0.256 121.505 121.223 0.043 0.000 2.741 493 L HA 0.192 4.533 4.340 0.002 0.000 0.237 493 L C -0.075 176.820 176.870 0.042 0.000 1.178 493 L CA -0.203 54.652 54.840 0.026 0.000 0.973 493 L CB 0.470 42.534 42.059 0.007 0.000 1.255 493 L HN 0.061 nan 8.230 nan 0.000 0.498 494 S N 0.413 116.144 115.700 0.051 0.000 3.641 494 S HA -0.198 4.273 4.470 0.002 0.000 0.346 494 S C 0.643 175.296 174.600 0.088 0.000 1.074 494 S CA 0.528 58.762 58.200 0.057 0.000 1.026 494 S CB -1.298 61.926 63.200 0.039 0.000 0.908 494 S HN 0.557 nan 8.310 nan 0.000 0.479 495 A N 1.178 124.067 122.820 0.115 0.000 2.354 495 A HA 0.782 5.104 4.320 0.002 0.000 0.269 495 A C 0.598 178.313 177.584 0.219 0.000 1.109 495 A CA 0.421 52.575 52.037 0.196 0.000 0.800 495 A CB 0.753 19.831 19.000 0.131 0.000 1.045 495 A HN 1.509 nan 8.150 nan 0.000 0.489 496 S N 0.352 116.249 115.700 0.329 0.000 2.611 496 S HA 0.784 5.255 4.470 0.002 0.000 0.268 496 S C -0.983 173.850 174.600 0.389 0.000 1.156 496 S CA -0.401 57.962 58.200 0.272 0.000 0.817 496 S CB 0.916 64.174 63.200 0.096 0.000 1.122 496 S HN 1.892 nan 8.310 nan 0.000 0.466 497 Y N -1.582 118.811 120.300 0.155 0.000 2.638 497 Y HA 0.795 5.346 4.550 0.002 0.000 0.335 497 Y C -1.593 174.364 175.900 0.096 0.000 1.155 497 Y CA -1.554 56.620 58.100 0.124 0.000 1.046 497 Y CB 0.729 39.303 38.460 0.190 0.000 1.303 497 Y HN 0.537 nan 8.280 nan 0.000 0.460 498 V N 3.174 123.176 119.914 0.146 0.000 2.385 498 V HA 0.595 4.716 4.120 0.002 0.000 0.269 498 V C 0.842 177.081 176.094 0.241 0.000 1.043 498 V CA 0.068 62.413 62.300 0.074 0.000 0.906 498 V CB 0.381 32.258 31.823 0.090 0.000 0.995 498 V HN 1.087 nan 8.190 nan 0.000 0.467 499 G N 3.122 111.963 108.800 0.070 0.000 2.616 499 G HA2 0.236 4.197 3.960 0.002 0.000 0.268 499 G HA3 0.236 4.197 3.960 0.002 0.000 0.268 499 G C 0.633 175.598 174.900 0.109 0.000 1.213 499 G CA -0.325 44.879 45.100 0.173 0.000 0.926 499 G HN 0.764 nan 8.290 nan 0.000 0.523 500 E N -0.149 119.887 120.200 -0.274 0.000 2.160 500 E HA -0.189 4.162 4.350 0.002 0.000 0.195 500 E C 1.767 178.300 176.600 -0.111 0.000 0.991 500 E CA 1.562 57.708 56.400 -0.422 0.000 0.810 500 E CB -0.005 29.303 29.700 -0.653 0.000 0.742 500 E HN 0.703 nan 8.360 nan 0.000 0.466 501 D N -0.400 119.947 120.400 -0.088 0.000 2.378 501 D HA -0.099 4.542 4.640 0.002 0.000 0.227 501 D C 0.401 176.691 176.300 -0.017 0.000 1.012 501 D CA 0.520 54.491 54.000 -0.048 0.000 0.905 501 D CB -0.179 40.589 40.800 -0.053 0.000 0.895 501 D HN 0.084 nan 8.370 nan 0.000 0.532 502 N N -1.137 117.568 118.700 0.008 0.000 2.901 502 N HA -0.220 4.521 4.740 0.002 0.000 0.248 502 N C -0.979 174.527 175.510 -0.007 0.000 1.044 502 N CA 0.981 54.045 53.050 0.023 0.000 0.847 502 N CB -0.782 37.716 38.487 0.019 0.000 1.127 502 N HN 0.369 nan 8.380 nan 0.000 0.562 503 E N 0.624 120.804 120.200 -0.034 0.000 2.202 503 E HA 0.405 4.756 4.350 0.002 0.000 0.272 503 E C -0.346 176.188 176.600 -0.110 0.000 0.951 503 E CA -0.801 55.563 56.400 -0.059 0.000 0.813 503 E CB 0.906 30.570 29.700 -0.060 0.000 1.151 503 E HN 0.257 nan 8.360 nan 0.000 0.398 504 R N 3.422 123.860 120.500 -0.105 0.000 2.458 504 R HA 0.086 4.427 4.340 0.002 0.000 0.303 504 R C -0.577 175.591 176.300 -0.219 0.000 1.013 504 R CA 0.279 56.293 56.100 -0.144 0.000 1.026 504 R CB 0.194 30.447 30.300 -0.078 0.000 0.948 504 R HN 0.320 nan 8.270 nan 0.000 0.417 505 K N 3.388 123.535 120.400 -0.421 0.000 2.385 505 K HA 0.343 4.664 4.320 0.002 0.000 0.248 505 K C -0.992 175.434 176.600 -0.291 0.000 0.955 505 K CA -0.958 55.049 56.287 -0.465 0.000 0.816 505 K CB 2.415 34.404 32.500 -0.852 0.000 1.250 505 K HN 0.277 nan 8.250 nan 0.000 0.434 506 V N 3.938 123.833 119.914 -0.032 0.000 2.394 506 V HA 0.261 4.382 4.120 0.002 0.000 0.282 506 V C -1.907 174.367 176.094 0.301 0.000 1.031 506 V CA -1.693 60.686 62.300 0.132 0.000 0.881 506 V CB 1.312 33.183 31.823 0.080 0.000 0.982 506 V HN 0.661 nan 8.190 nan 0.000 0.451 507 P HA 0.267 nan 4.420 nan 0.000 0.277 507 P C -0.570 176.824 177.300 0.156 0.000 1.240 507 P CA -0.144 63.128 63.100 0.286 0.000 0.798 507 P CB 1.413 33.191 31.700 0.131 0.000 0.979 508 V N 3.289 123.281 119.914 0.129 0.000 2.785 508 V HA 0.332 4.453 4.120 0.002 0.000 0.300 508 V C 0.684 176.763 176.094 -0.023 0.000 1.062 508 V CA -0.301 62.090 62.300 0.151 0.000 1.029 508 V CB 0.972 32.931 31.823 0.227 0.000 1.024 508 V HN 0.610 nan 8.190 nan 0.000 0.477 509 M N 4.510 124.056 119.600 -0.090 0.000 2.326 509 M HA 0.598 5.079 4.480 0.002 0.000 0.306 509 M C -1.481 174.712 176.300 -0.177 0.000 1.054 509 M CA -0.425 54.688 55.300 -0.312 0.000 0.922 509 M CB 1.607 33.919 32.600 -0.480 0.000 1.632 509 M HN 0.501 nan 8.290 nan 0.000 0.436 510 I N 4.360 124.808 120.570 -0.203 0.000 2.354 510 I HA 0.349 4.521 4.170 0.002 0.000 0.292 510 I C -0.428 175.644 176.117 -0.074 0.000 0.989 510 I CA -0.654 60.604 61.300 -0.071 0.000 1.188 510 I CB 1.274 39.227 38.000 -0.078 0.000 1.342 510 I HN 0.627 nan 8.210 nan 0.000 0.457 511 H N 6.896 125.899 119.070 -0.112 0.000 2.463 511 H HA 0.613 5.170 4.556 0.002 0.000 0.332 511 H C -0.470 174.768 175.328 -0.151 0.000 1.127 511 H CA -0.926 55.028 56.048 -0.157 0.000 1.238 511 H CB 1.819 31.585 29.762 0.006 0.000 1.478 511 H HN 0.441 nan 8.280 nan 0.000 0.499 512 R N 1.644 122.080 120.500 -0.107 0.000 2.594 512 R HA 0.599 4.940 4.340 0.002 0.000 0.265 512 R C -2.308 173.924 176.300 -0.113 0.000 1.070 512 R CA -0.761 55.298 56.100 -0.069 0.000 0.909 512 R CB 1.361 31.624 30.300 -0.061 0.000 1.243 512 R HN 0.651 nan 8.270 nan 0.000 0.455 513 A N 4.566 127.344 122.820 -0.069 0.000 2.371 513 A HA 0.597 4.919 4.320 0.002 0.000 0.311 513 A C 0.449 177.967 177.584 -0.110 0.000 1.068 513 A CA -0.822 51.166 52.037 -0.082 0.000 0.744 513 A CB 0.987 19.987 19.000 -0.000 0.000 1.239 513 A HN 0.611 nan 8.150 nan 0.000 0.435 514 I N 1.442 121.907 120.570 -0.175 0.000 2.512 514 I HA -0.014 4.158 4.170 0.002 0.000 0.247 514 I C 1.970 178.035 176.117 -0.087 0.000 1.094 514 I CA 1.202 62.371 61.300 -0.218 0.000 1.427 514 I CB -0.927 36.893 38.000 -0.300 0.000 1.149 514 I HN 0.701 nan 8.210 nan 0.000 0.438 515 L N 0.059 121.176 121.223 -0.176 0.000 2.240 515 L HA 0.142 4.483 4.340 0.002 0.000 0.211 515 L C 1.774 178.616 176.870 -0.046 0.000 1.106 515 L CA 0.944 55.576 54.840 -0.347 0.000 0.793 515 L CB -0.562 41.090 42.059 -0.679 0.000 0.927 515 L HN 0.521 nan 8.230 nan 0.000 0.446 516 G N 0.203 109.001 108.800 -0.004 0.000 4.045 516 G HA2 -0.272 3.689 3.960 0.002 0.000 0.261 516 G HA3 -0.272 3.689 3.960 0.002 0.000 0.261 516 G C 0.128 175.069 174.900 0.069 0.000 1.772 516 G CA 0.052 45.186 45.100 0.057 0.000 1.264 516 G HN 0.472 nan 8.290 nan 0.000 0.609 517 S N -0.188 115.550 115.700 0.063 0.000 2.548 517 S HA 0.710 5.182 4.470 0.002 0.000 0.286 517 S C 1.160 175.798 174.600 0.063 0.000 1.098 517 S CA 0.155 58.430 58.200 0.124 0.000 0.930 517 S CB 1.895 65.165 63.200 0.117 0.000 1.070 517 S HN 0.490 nan 8.310 nan 0.000 0.480 518 M N 1.282 120.886 119.600 0.007 0.000 2.117 518 M HA -0.054 4.427 4.480 0.002 0.000 0.262 518 M C 1.616 177.908 176.300 -0.013 0.000 1.065 518 M CA 1.650 56.822 55.300 -0.214 0.000 1.114 518 M CB -1.831 30.255 32.600 -0.858 0.000 1.361 518 M HN 0.793 nan 8.290 nan 0.000 0.408 519 E N 0.181 120.493 120.200 0.186 0.000 2.023 519 E HA -0.165 4.187 4.350 0.002 0.000 0.196 519 E C 2.140 178.752 176.600 0.020 0.000 1.003 519 E CA 1.434 57.992 56.400 0.263 0.000 0.809 519 E CB -0.381 29.479 29.700 0.267 0.000 0.755 519 E HN 0.413 nan 8.360 nan 0.000 0.449 520 R N -0.649 119.813 120.500 -0.062 0.000 2.092 520 R HA -0.121 4.220 4.340 0.002 0.000 0.231 520 R C 2.175 178.366 176.300 -0.181 0.000 1.119 520 R CA 1.103 57.075 56.100 -0.213 0.000 0.970 520 R CB -0.373 29.805 30.300 -0.203 0.000 0.864 520 R HN 0.203 nan 8.270 nan 0.000 0.440 521 F N 1.092 120.921 119.950 -0.202 0.000 2.146 521 F HA -0.085 4.443 4.527 0.002 0.000 0.298 521 F C 1.881 177.564 175.800 -0.196 0.000 1.096 521 F CA 1.366 59.235 58.000 -0.219 0.000 1.275 521 F CB -0.062 38.822 39.000 -0.192 0.000 1.008 521 F HN -0.027 nan 8.300 nan 0.000 0.480 522 I N -0.381 120.176 120.570 -0.022 0.000 2.361 522 I HA -0.225 3.946 4.170 0.002 0.000 0.251 522 I C 2.670 178.742 176.117 -0.076 0.000 1.133 522 I CA 1.257 62.556 61.300 -0.002 0.000 1.413 522 I CB -1.169 36.916 38.000 0.141 0.000 1.073 522 I HN 0.259 nan 8.210 nan 0.000 0.424 523 G N 1.314 109.968 108.800 -0.243 0.000 2.418 523 G HA2 -0.191 3.771 3.960 0.002 0.000 0.217 523 G HA3 -0.191 3.771 3.960 0.002 0.000 0.217 523 G C 1.613 176.244 174.900 -0.448 0.000 1.158 523 G CA 0.376 45.173 45.100 -0.505 0.000 0.771 523 G HN 0.175 nan 8.290 nan 0.000 0.545 524 I N 0.808 121.083 120.570 -0.491 0.000 2.226 524 I HA -0.080 4.092 4.170 0.002 0.000 0.245 524 I C 2.841 178.685 176.117 -0.454 0.000 1.100 524 I CA 0.942 61.940 61.300 -0.505 0.000 1.374 524 I CB -0.880 36.726 38.000 -0.657 0.000 1.057 524 I HN 0.173 nan 8.210 nan 0.000 0.413 525 L N 0.011 120.959 121.223 -0.459 0.000 2.083 525 L HA -0.199 4.142 4.340 0.002 0.000 0.209 525 L C 2.549 179.343 176.870 -0.127 0.000 1.083 525 L CA 1.403 56.051 54.840 -0.318 0.000 0.752 525 L CB -0.993 41.038 42.059 -0.047 0.000 0.899 525 L HN 0.228 nan 8.230 nan 0.000 0.433 526 T N -0.610 113.955 114.554 0.017 0.000 2.720 526 T HA -0.190 4.162 4.350 0.002 0.000 0.268 526 T C 1.728 176.385 174.700 -0.072 0.000 1.037 526 T CA 1.452 63.559 62.100 0.013 0.000 1.144 526 T CB -0.145 68.854 68.868 0.219 0.000 0.864 526 T HN 0.428 nan 8.240 nan 0.000 0.444 527 E N 0.525 120.683 120.200 -0.071 0.000 2.107 527 E HA -0.112 4.239 4.350 0.002 0.000 0.191 527 E C 2.321 178.859 176.600 -0.103 0.000 0.982 527 E CA 0.854 57.225 56.400 -0.049 0.000 0.809 527 E CB -0.091 29.597 29.700 -0.021 0.000 0.756 527 E HN 0.448 nan 8.360 nan 0.000 0.459 528 E N 0.638 120.697 120.200 -0.234 0.000 2.085 528 E HA -0.181 4.170 4.350 0.002 0.000 0.194 528 E C 1.224 177.669 176.600 -0.259 0.000 0.994 528 E CA 1.289 57.501 56.400 -0.314 0.000 0.801 528 E CB -0.117 29.261 29.700 -0.537 0.000 0.743 528 E HN 0.162 nan 8.360 nan 0.000 0.453 529 F N -0.299 119.617 119.950 -0.056 0.000 2.727 529 F HA 0.470 4.998 4.527 0.002 0.000 0.302 529 F C 1.316 177.106 175.800 -0.017 0.000 1.097 529 F CA 0.209 58.169 58.000 -0.067 0.000 1.330 529 F CB -0.183 38.708 39.000 -0.182 0.000 1.084 529 F HN 0.107 nan 8.300 nan 0.000 0.578 530 A N 0.247 123.122 122.820 0.091 0.000 2.783 530 A HA 0.027 4.348 4.320 0.002 0.000 0.292 530 A C 1.852 179.445 177.584 0.015 0.000 1.495 530 A CA 1.198 53.296 52.037 0.101 0.000 0.787 530 A CB -1.930 17.195 19.000 0.208 0.000 1.017 530 A HN 1.458 nan 8.150 nan 0.000 0.516 531 G N -3.189 105.463 108.800 -0.247 0.000 2.225 531 G HA2 -0.259 3.702 3.960 0.002 0.000 0.254 531 G HA3 -0.259 3.702 3.960 0.002 0.000 0.254 531 G C 0.166 174.711 174.900 -0.592 0.000 0.988 531 G CA 0.443 45.244 45.100 -0.498 0.000 0.625 531 G HN 1.331 nan 8.290 nan 0.000 0.527 532 F N 2.071 121.843 119.950 -0.297 0.000 2.659 532 F HA 0.545 5.073 4.527 0.002 0.000 0.360 532 F C 0.768 176.367 175.800 -0.335 0.000 1.218 532 F CA -0.953 56.920 58.000 -0.211 0.000 1.317 532 F CB -0.555 38.373 39.000 -0.119 0.000 1.697 532 F HN 0.002 nan 8.300 nan 0.000 0.637 533 F N 2.064 121.952 119.950 -0.103 0.000 2.572 533 F HA 0.171 4.699 4.527 0.002 0.000 0.370 533 F C -1.577 173.981 175.800 -0.404 0.000 1.103 533 F CA -2.339 55.471 58.000 -0.318 0.000 1.286 533 F CB -0.342 38.530 39.000 -0.213 0.000 1.105 533 F HN 0.135 nan 8.300 nan 0.000 0.583 534 P HA -0.003 nan 4.420 nan 0.000 0.267 534 P C 0.794 178.002 177.300 -0.155 0.000 1.200 534 P CA 0.344 63.280 63.100 -0.273 0.000 0.772 534 P CB 0.462 32.011 31.700 -0.250 0.000 0.855 535 T N 1.620 116.177 114.554 0.005 0.000 2.685 535 T HA -0.202 4.150 4.350 0.002 0.000 0.268 535 T C 1.388 176.137 174.700 0.082 0.000 1.034 535 T CA 1.650 63.792 62.100 0.070 0.000 1.149 535 T CB -0.667 68.311 68.868 0.182 0.000 0.860 535 T HN 0.648 nan 8.240 nan 0.000 0.449 536 W N 1.190 122.472 121.300 -0.030 0.000 2.421 536 W HA 0.071 4.733 4.660 0.003 0.000 0.270 536 W C 1.189 177.680 176.519 -0.047 0.000 1.233 536 W CA 0.423 57.743 57.345 -0.042 0.000 1.226 536 W CB -1.014 28.401 29.460 -0.075 0.000 1.121 536 W HN 0.281 nan 8.180 nan 0.000 0.579 537 L N 1.099 121.900 121.223 -0.703 0.000 2.513 537 L HA 0.327 4.668 4.340 0.002 0.000 0.222 537 L C 1.623 178.240 176.870 -0.421 0.000 1.096 537 L CA 0.009 54.406 54.840 -0.738 0.000 0.857 537 L CB -0.622 40.851 42.059 -0.976 0.000 1.026 537 L HN -0.165 nan 8.230 nan 0.000 0.469 538 A N 0.939 123.624 122.820 -0.226 0.000 2.548 538 A HA 0.141 4.462 4.320 0.002 0.000 0.247 538 A C -1.541 175.977 177.584 -0.108 0.000 1.067 538 A CA -0.872 51.098 52.037 -0.113 0.000 0.757 538 A CB -0.060 18.931 19.000 -0.014 0.000 0.996 538 A HN 0.007 nan 8.150 nan 0.000 0.504 539 P HA -0.099 nan 4.420 nan 0.000 0.215 539 P C 0.040 177.333 177.300 -0.012 0.000 1.157 539 P CA 1.146 64.211 63.100 -0.058 0.000 0.874 539 P CB 0.095 31.783 31.700 -0.019 0.000 0.790 540 V N 0.050 119.966 119.914 0.005 0.000 2.407 540 V HA 0.162 4.283 4.120 0.002 0.000 0.291 540 V C 0.923 177.028 176.094 0.019 0.000 1.018 540 V CA -0.194 62.113 62.300 0.013 0.000 0.842 540 V CB 1.408 33.240 31.823 0.015 0.000 0.996 540 V HN -0.037 nan 8.190 nan 0.000 0.426 541 Q N 2.959 122.779 119.800 0.033 0.000 2.250 541 Q HA 0.209 4.550 4.340 0.002 0.000 0.200 541 Q C -0.105 175.965 176.000 0.117 0.000 0.941 541 Q CA 0.807 56.655 55.803 0.076 0.000 0.872 541 Q CB 0.873 29.666 28.738 0.092 0.000 0.965 541 Q HN 0.594 nan 8.270 nan 0.000 0.480 542 V N 0.545 120.499 119.914 0.068 0.000 2.808 542 V HA 0.357 4.479 4.120 0.002 0.000 0.308 542 V C -0.962 175.121 176.094 -0.020 0.000 1.099 542 V CA -0.842 61.496 62.300 0.064 0.000 0.920 542 V CB 2.400 34.256 31.823 0.055 0.000 1.014 542 V HN -0.195 nan 8.190 nan 0.000 0.425 543 V N 5.433 125.312 119.914 -0.059 0.000 2.487 543 V HA 0.555 4.676 4.120 0.002 0.000 0.298 543 V C -0.407 175.634 176.094 -0.088 0.000 1.028 543 V CA -0.398 61.803 62.300 -0.164 0.000 0.860 543 V CB 1.914 33.460 31.823 -0.461 0.000 0.991 543 V HN 0.688 nan 8.190 nan 0.000 0.427 544 I N 6.494 127.023 120.570 -0.068 0.000 2.377 544 I HA 0.589 4.760 4.170 0.002 0.000 0.293 544 I C -0.086 176.028 176.117 -0.005 0.000 0.987 544 I CA -0.388 60.896 61.300 -0.027 0.000 1.185 544 I CB 1.542 39.517 38.000 -0.042 0.000 1.341 544 I HN 0.627 nan 8.210 nan 0.000 0.455 545 M N 4.846 124.467 119.600 0.034 0.000 2.572 545 M HA 0.581 5.062 4.480 0.002 0.000 0.299 545 M C -1.321 175.026 176.300 0.079 0.000 1.205 545 M CA -0.836 54.503 55.300 0.065 0.000 0.876 545 M CB 2.282 34.941 32.600 0.099 0.000 1.728 545 M HN 0.452 nan 8.290 nan 0.000 0.458 546 N N 1.770 120.519 118.700 0.080 0.000 2.485 546 N HA 0.451 5.193 4.740 0.002 0.000 0.280 546 N C -0.113 175.441 175.510 0.073 0.000 1.205 546 N CA -0.747 52.353 53.050 0.083 0.000 0.959 546 N CB 1.347 39.879 38.487 0.075 0.000 1.206 546 N HN 0.809 nan 8.380 nan 0.000 0.545 547 I N -0.783 119.825 120.570 0.062 0.000 2.729 547 I HA 0.029 4.200 4.170 0.002 0.000 0.256 547 I C 0.868 177.008 176.117 0.038 0.000 1.115 547 I CA 1.115 62.445 61.300 0.050 0.000 1.446 547 I CB -0.930 37.096 38.000 0.042 0.000 1.176 547 I HN 0.789 nan 8.210 nan 0.000 0.446 548 T N -3.420 111.155 114.554 0.034 0.000 2.865 548 T HA 0.321 4.672 4.350 0.002 0.000 0.294 548 T C 0.394 175.111 174.700 0.029 0.000 1.119 548 T CA -0.597 61.518 62.100 0.025 0.000 1.007 548 T CB 2.303 71.181 68.868 0.017 0.000 1.225 548 T HN -0.127 nan 8.240 nan 0.000 0.515 549 D N 0.579 120.993 120.400 0.023 0.000 2.315 549 D HA -0.108 4.533 4.640 0.002 0.000 0.211 549 D C 1.956 178.273 176.300 0.029 0.000 0.977 549 D CA 1.233 55.248 54.000 0.025 0.000 0.894 549 D CB -0.121 40.690 40.800 0.018 0.000 0.910 549 D HN 0.568 nan 8.370 nan 0.000 0.490 550 S N 0.018 115.732 115.700 0.024 0.000 2.400 550 S HA -0.201 4.270 4.470 0.002 0.000 0.232 550 S C 1.444 176.064 174.600 0.033 0.000 1.025 550 S CA 1.184 59.397 58.200 0.021 0.000 0.993 550 S CB 0.110 63.316 63.200 0.010 0.000 0.808 550 S HN 0.166 nan 8.310 nan 0.000 0.478 551 Q N 0.271 120.102 119.800 0.052 0.000 2.247 551 Q HA 0.410 4.751 4.340 0.002 0.000 0.204 551 Q C 1.913 177.988 176.000 0.124 0.000 0.872 551 Q CA 0.049 55.909 55.803 0.095 0.000 0.951 551 Q CB 0.146 28.948 28.738 0.107 0.000 1.099 551 Q HN 0.311 nan 8.270 nan 0.000 0.501 552 S N 1.060 116.809 115.700 0.081 0.000 2.359 552 S HA -0.251 4.220 4.470 0.002 0.000 0.224 552 S C 1.786 176.428 174.600 0.071 0.000 1.035 552 S CA 1.594 59.835 58.200 0.067 0.000 1.018 552 S CB -0.054 63.173 63.200 0.045 0.000 0.876 552 S HN 0.544 nan 8.310 nan 0.000 0.448 553 E N -0.584 119.663 120.200 0.079 0.000 2.110 553 E HA -0.193 4.159 4.350 0.002 0.000 0.193 553 E C 1.880 178.543 176.600 0.106 0.000 0.988 553 E CA 0.972 57.417 56.400 0.075 0.000 0.804 553 E CB -0.199 29.543 29.700 0.069 0.000 0.745 553 E HN 0.631 nan 8.360 nan 0.000 0.458 554 Y N 0.512 120.817 120.300 0.008 0.000 2.181 554 Y HA -0.205 4.347 4.550 0.002 0.000 0.288 554 Y C 1.979 177.884 175.900 0.008 0.000 1.146 554 Y CA 1.347 59.451 58.100 0.007 0.000 1.164 554 Y CB -0.343 38.122 38.460 0.008 0.000 0.982 554 Y HN -0.096 nan 8.280 nan 0.000 0.515 555 V N 0.806 120.725 119.914 0.008 0.000 2.295 555 V HA -0.353 3.768 4.120 0.002 0.000 0.246 555 V C 1.947 177.981 176.094 -0.100 0.000 1.049 555 V CA 2.366 64.616 62.300 -0.083 0.000 1.024 555 V CB -0.842 30.990 31.823 0.014 0.000 0.648 555 V HN 0.474 nan 8.190 nan 0.000 0.447 556 N N -0.296 118.378 118.700 -0.043 0.000 2.104 556 N HA -0.205 4.537 4.740 0.002 0.000 0.190 556 N C 1.828 177.300 175.510 -0.063 0.000 1.024 556 N CA 1.465 54.493 53.050 -0.037 0.000 0.853 556 N CB -0.112 38.371 38.487 -0.007 0.000 1.008 556 N HN 0.611 nan 8.380 nan 0.000 0.424 557 E N 0.450 120.600 120.200 -0.083 0.000 2.051 557 E HA -0.161 4.191 4.350 0.002 0.000 0.192 557 E C 1.701 178.215 176.600 -0.143 0.000 0.991 557 E CA 0.803 57.148 56.400 -0.092 0.000 0.799 557 E CB -0.017 29.640 29.700 -0.072 0.000 0.748 557 E HN 0.200 nan 8.360 nan 0.000 0.449 558 L N 0.824 121.895 121.223 -0.253 0.000 2.093 558 L HA -0.134 4.208 4.340 0.002 0.000 0.208 558 L C 2.365 179.151 176.870 -0.141 0.000 1.085 558 L CA 1.682 56.375 54.840 -0.246 0.000 0.755 558 L CB -0.779 41.052 42.059 -0.380 0.000 0.904 558 L HN 0.109 nan 8.230 nan 0.000 0.435 559 T N -1.609 112.876 114.554 -0.115 0.000 2.708 559 T HA -0.261 4.090 4.350 0.002 0.000 0.266 559 T C 1.846 176.515 174.700 -0.052 0.000 1.037 559 T CA 1.503 63.562 62.100 -0.070 0.000 1.146 559 T CB -0.119 68.718 68.868 -0.052 0.000 0.865 559 T HN 0.197 nan 8.240 nan 0.000 0.435 560 Q N 1.274 121.045 119.800 -0.049 0.000 2.124 560 Q HA -0.019 4.322 4.340 0.002 0.000 0.202 560 Q C 2.149 178.129 176.000 -0.035 0.000 0.977 560 Q CA 1.625 57.408 55.803 -0.033 0.000 0.850 560 Q CB -0.221 28.500 28.738 -0.027 0.000 0.901 560 Q HN 0.474 nan 8.270 nan 0.000 0.429 561 K N -0.780 119.590 120.400 -0.049 0.000 2.026 561 K HA -0.149 4.172 4.320 0.002 0.000 0.208 561 K C 1.732 178.309 176.600 -0.039 0.000 1.048 561 K CA 1.286 57.546 56.287 -0.045 0.000 0.929 561 K CB -0.111 32.353 32.500 -0.060 0.000 0.713 561 K HN 0.199 nan 8.250 nan 0.000 0.439 562 L N 0.703 121.899 121.223 -0.046 0.000 2.093 562 L HA -0.102 4.239 4.340 0.002 0.000 0.208 562 L C 2.505 179.362 176.870 -0.022 0.000 1.085 562 L CA 1.454 56.272 54.840 -0.037 0.000 0.755 562 L CB -0.746 41.288 42.059 -0.042 0.000 0.904 562 L HN 0.197 nan 8.230 nan 0.000 0.435 563 S N -0.363 115.324 115.700 -0.021 0.000 2.368 563 S HA -0.173 4.298 4.470 0.002 0.000 0.225 563 S C 1.901 176.497 174.600 -0.007 0.000 1.030 563 S CA 1.407 59.600 58.200 -0.011 0.000 0.999 563 S CB -0.241 62.953 63.200 -0.010 0.000 0.844 563 S HN 0.495 nan 8.310 nan 0.000 0.459 564 N N 1.666 120.360 118.700 -0.011 0.000 2.381 564 N HA 0.054 4.796 4.740 0.002 0.000 0.182 564 N C 1.386 176.893 175.510 -0.006 0.000 1.025 564 N CA 1.049 54.095 53.050 -0.007 0.000 0.888 564 N CB -0.543 37.938 38.487 -0.009 0.000 0.965 564 N HN 0.517 nan 8.380 nan 0.000 0.438 565 A N -0.180 122.634 122.820 -0.010 0.000 2.251 565 A HA 0.424 4.745 4.320 0.002 0.000 0.209 565 A C 1.421 179.004 177.584 -0.002 0.000 1.187 565 A CA 0.621 52.653 52.037 -0.008 0.000 0.823 565 A CB -0.353 18.637 19.000 -0.015 0.000 0.846 565 A HN 0.280 nan 8.150 nan 0.000 0.486 566 G N -0.891 107.910 108.800 0.001 0.000 2.136 566 G HA2 -0.213 3.748 3.960 0.002 0.000 0.242 566 G HA3 -0.213 3.748 3.960 0.002 0.000 0.242 566 G C 0.020 174.928 174.900 0.014 0.000 0.989 566 G CA 0.291 45.397 45.100 0.009 0.000 0.682 566 G HN 0.459 nan 8.290 nan 0.000 0.522 567 I N 0.270 120.845 120.570 0.008 0.000 2.385 567 I HA 0.381 4.552 4.170 0.002 0.000 0.294 567 I C 0.995 177.120 176.117 0.013 0.000 0.988 567 I CA -0.938 60.370 61.300 0.014 0.000 1.265 567 I CB 1.158 39.161 38.000 0.005 0.000 1.388 567 I HN -0.020 nan 8.210 nan 0.000 0.480 568 R N 4.839 125.351 120.500 0.021 0.000 2.351 568 R HA 0.357 4.699 4.340 0.002 0.000 0.321 568 R C -0.736 175.571 176.300 0.012 0.000 1.182 568 R CA -0.125 55.984 56.100 0.016 0.000 1.011 568 R CB 0.660 30.970 30.300 0.016 0.000 1.048 568 R HN 0.379 nan 8.270 nan 0.000 0.490 569 V N 2.999 122.914 119.914 0.002 0.000 2.823 569 V HA 0.549 4.670 4.120 0.002 0.000 0.312 569 V C -1.129 174.955 176.094 -0.018 0.000 1.072 569 V CA -0.778 61.516 62.300 -0.010 0.000 0.937 569 V CB 2.138 33.950 31.823 -0.018 0.000 1.013 569 V HN 0.534 nan 8.190 nan 0.000 0.430 570 K N 3.703 124.081 120.400 -0.035 0.000 2.469 570 K HA 0.792 5.114 4.320 0.002 0.000 0.254 570 K C -0.810 175.760 176.600 -0.051 0.000 0.939 570 K CA -0.351 55.915 56.287 -0.035 0.000 0.812 570 K CB 2.141 34.619 32.500 -0.036 0.000 1.301 570 K HN 0.889 nan 8.250 nan 0.000 0.433 571 A N 1.220 124.025 122.820 -0.026 0.000 2.312 571 A HA 0.406 4.727 4.320 0.002 0.000 0.326 571 A C -0.800 176.790 177.584 0.010 0.000 1.172 571 A CA -0.318 51.709 52.037 -0.016 0.000 0.821 571 A CB 0.534 19.530 19.000 -0.006 0.000 1.166 571 A HN 0.575 nan 8.150 nan 0.000 0.493 572 D N 2.865 123.282 120.400 0.028 0.000 2.438 572 D HA 0.367 5.008 4.640 0.002 0.000 0.257 572 D C -0.002 176.352 176.300 0.089 0.000 1.148 572 D CA -0.158 53.900 54.000 0.096 0.000 0.902 572 D CB 0.591 41.506 40.800 0.191 0.000 1.062 572 D HN 0.410 nan 8.370 nan 0.000 0.518 573 L N 2.548 123.812 121.223 0.070 0.000 2.700 573 L HA 0.286 4.627 4.340 0.002 0.000 0.234 573 L C 1.309 178.209 176.870 0.051 0.000 1.156 573 L CA -0.290 54.583 54.840 0.056 0.000 0.946 573 L CB 0.030 42.114 42.059 0.041 0.000 1.216 573 L HN 0.021 nan 8.230 nan 0.000 0.493 574 R N 0.817 121.355 120.500 0.064 0.000 2.756 574 R HA -0.075 4.266 4.340 0.002 0.000 0.264 574 R C 0.401 176.710 176.300 0.014 0.000 1.026 574 R CA -0.065 56.059 56.100 0.041 0.000 1.121 574 R CB 0.157 30.494 30.300 0.061 0.000 0.999 574 R HN -0.048 nan 8.270 nan 0.000 0.449 575 N N 2.070 120.758 118.700 -0.021 0.000 3.124 575 N HA -0.008 4.733 4.740 0.002 0.000 0.284 575 N C -1.147 174.302 175.510 -0.101 0.000 1.209 575 N CA 0.240 53.265 53.050 -0.042 0.000 1.149 575 N CB 0.259 38.721 38.487 -0.042 0.000 1.434 575 N HN 0.349 nan 8.380 nan 0.000 0.529 576 E N 0.465 120.609 120.200 -0.094 0.000 2.416 576 E HA 0.286 4.637 4.350 0.002 0.000 0.273 576 E C -0.471 176.100 176.600 -0.049 0.000 0.935 576 E CA -0.739 55.543 56.400 -0.198 0.000 0.784 576 E CB 1.557 31.047 29.700 -0.351 0.000 1.301 576 E HN 0.240 nan 8.360 nan 0.000 0.454 577 K N 0.688 121.069 120.400 -0.032 0.000 2.319 577 K HA 0.073 4.394 4.320 0.002 0.000 0.265 577 K C 1.346 178.025 176.600 0.133 0.000 1.000 577 K CA -0.195 56.126 56.287 0.057 0.000 0.943 577 K CB 0.632 33.170 32.500 0.065 0.000 0.950 577 K HN 0.341 nan 8.250 nan 0.000 0.485 578 I N 2.429 123.062 120.570 0.107 0.000 2.208 578 I HA -0.194 3.977 4.170 0.002 0.000 0.245 578 I C 1.818 178.013 176.117 0.131 0.000 1.097 578 I CA 2.009 63.379 61.300 0.117 0.000 1.363 578 I CB -0.601 37.451 38.000 0.087 0.000 1.051 578 I HN 0.864 nan 8.210 nan 0.000 0.413 579 G N -0.446 108.425 108.800 0.119 0.000 2.422 579 G HA2 -0.340 3.622 3.960 0.002 0.000 0.218 579 G HA3 -0.340 3.622 3.960 0.002 0.000 0.218 579 G C 1.734 176.702 174.900 0.113 0.000 1.146 579 G CA 0.917 46.078 45.100 0.101 0.000 0.769 579 G HN 0.488 nan 8.290 nan 0.000 0.547 580 F N 1.548 121.503 119.950 0.009 0.000 2.095 580 F HA -0.025 4.503 4.527 0.002 0.000 0.298 580 F C 2.732 178.515 175.800 -0.027 0.000 1.104 580 F CA 1.972 59.966 58.000 -0.009 0.000 1.232 580 F CB -0.015 38.980 39.000 -0.008 0.000 0.987 580 F HN 0.041 nan 8.300 nan 0.000 0.475 581 K N 0.343 120.891 120.400 0.247 0.000 2.026 581 K HA -0.148 4.174 4.320 0.002 0.000 0.208 581 K C 2.103 178.726 176.600 0.038 0.000 1.048 581 K CA 1.975 58.346 56.287 0.139 0.000 0.929 581 K CB -0.380 32.273 32.500 0.254 0.000 0.713 581 K HN 0.353 nan 8.250 nan 0.000 0.439 582 I N 0.936 121.556 120.570 0.084 0.000 2.286 582 I HA -0.273 3.898 4.170 0.002 0.000 0.248 582 I C 2.425 178.534 176.117 -0.014 0.000 1.115 582 I CA 1.223 62.569 61.300 0.078 0.000 1.392 582 I CB -0.236 37.810 38.000 0.076 0.000 1.065 582 I HN 0.163 nan 8.210 nan 0.000 0.418 583 R N 0.431 120.877 120.500 -0.089 0.000 2.081 583 R HA -0.209 4.133 4.340 0.002 0.000 0.235 583 R C 2.228 178.399 176.300 -0.215 0.000 1.131 583 R CA 1.534 57.550 56.100 -0.140 0.000 0.960 583 R CB -0.328 29.867 30.300 -0.176 0.000 0.856 583 R HN 0.433 nan 8.270 nan 0.000 0.436 584 E N 0.241 120.224 120.200 -0.362 0.000 2.051 584 E HA -0.207 4.144 4.350 0.002 0.000 0.192 584 E C 1.518 177.916 176.600 -0.336 0.000 0.991 584 E CA 1.406 57.550 56.400 -0.426 0.000 0.799 584 E CB 0.031 29.370 29.700 -0.601 0.000 0.748 584 E HN 0.532 nan 8.360 nan 0.000 0.449 585 H N -1.151 117.878 119.070 -0.069 0.000 2.495 585 H HA 0.019 4.577 4.556 0.002 0.000 0.287 585 H C 1.947 177.241 175.328 -0.055 0.000 1.033 585 H CA 1.331 57.353 56.048 -0.042 0.000 1.307 585 H CB 0.268 30.024 29.762 -0.010 0.000 1.401 585 H HN 0.097 nan 8.280 nan 0.000 0.555 586 T N 0.393 114.956 114.554 0.015 0.000 2.857 586 T HA -0.056 4.295 4.350 0.002 0.000 0.266 586 T C 1.996 176.651 174.700 -0.076 0.000 1.048 586 T CA 0.667 62.762 62.100 -0.009 0.000 1.139 586 T CB -0.092 68.782 68.868 0.009 0.000 0.874 586 T HN 0.249 nan 8.240 nan 0.000 0.455 587 L N 0.405 121.572 121.223 -0.092 0.000 2.201 587 L HA 0.017 4.359 4.340 0.002 0.000 0.212 587 L C 2.580 179.378 176.870 -0.119 0.000 1.105 587 L CA 0.848 55.620 54.840 -0.112 0.000 0.775 587 L CB -0.191 41.800 42.059 -0.114 0.000 0.913 587 L HN 0.002 nan 8.230 nan 0.000 0.440 588 R N 0.295 120.747 120.500 -0.081 0.000 2.310 588 R HA 0.068 4.410 4.340 0.002 0.000 0.202 588 R C 0.186 176.444 176.300 -0.071 0.000 0.933 588 R CA -0.005 56.071 56.100 -0.041 0.000 1.054 588 R CB 0.094 30.417 30.300 0.039 0.000 0.985 588 R HN 0.225 nan 8.270 nan 0.000 0.489 589 R N -0.605 119.794 120.500 -0.167 0.000 3.651 589 R HA -0.120 4.222 4.340 0.002 0.000 0.292 589 R C -0.508 175.726 176.300 -0.110 0.000 1.161 589 R CA 0.396 56.331 56.100 -0.276 0.000 0.787 589 R CB -2.958 27.105 30.300 -0.396 0.000 1.249 589 R HN -0.019 nan 8.270 nan 0.000 0.476 590 V N 1.674 121.567 119.914 -0.034 0.000 2.479 590 V HA 0.012 4.133 4.120 0.002 0.000 0.281 590 V C -0.781 175.283 176.094 -0.049 0.000 1.031 590 V CA -0.918 61.376 62.300 -0.009 0.000 1.038 590 V CB 1.255 33.091 31.823 0.022 0.000 0.981 590 V HN 0.037 nan 8.190 nan 0.000 0.478 591 P HA -0.124 nan 4.420 nan 0.000 0.214 591 P C -0.452 176.546 177.300 -0.504 0.000 1.169 591 P CA 1.581 64.496 63.100 -0.309 0.000 0.908 591 P CB 0.096 31.628 31.700 -0.279 0.000 0.791 592 Y N -2.298 118.018 120.300 0.027 0.000 2.462 592 Y HA 0.546 5.098 4.550 0.003 0.000 0.346 592 Y C 0.213 176.117 175.900 0.006 0.000 0.976 592 Y CA -0.837 57.276 58.100 0.022 0.000 1.044 592 Y CB 1.351 39.820 38.460 0.015 0.000 1.230 592 Y HN -0.270 nan 8.280 nan 0.000 0.455 593 M N 4.583 124.288 119.600 0.174 0.000 2.190 593 M HA 0.468 4.949 4.480 0.002 0.000 0.312 593 M C -1.485 174.877 176.300 0.102 0.000 0.990 593 M CA -0.283 55.077 55.300 0.100 0.000 0.927 593 M CB 1.484 34.140 32.600 0.094 0.000 1.571 593 M HN 0.404 nan 8.290 nan 0.000 0.427 594 L N 4.224 125.488 121.223 0.068 0.000 2.272 594 L HA 0.592 4.933 4.340 0.002 0.000 0.289 594 L C -0.617 176.292 176.870 0.065 0.000 1.032 594 L CA -1.013 53.864 54.840 0.061 0.000 0.810 594 L CB 1.152 43.230 42.059 0.031 0.000 1.205 594 L HN 0.382 nan 8.230 nan 0.000 0.422 595 V N 2.110 122.071 119.914 0.078 0.000 2.439 595 V HA 0.279 4.401 4.120 0.002 0.000 0.282 595 V C -0.117 176.037 176.094 0.100 0.000 1.039 595 V CA -0.417 61.933 62.300 0.084 0.000 0.913 595 V CB 1.654 33.525 31.823 0.079 0.000 0.983 595 V HN 0.835 nan 8.190 nan 0.000 0.460 596 C N 4.736 124.105 119.300 0.116 0.000 2.321 596 C HA 0.791 5.253 4.460 0.002 0.000 0.323 596 C C 0.928 175.980 174.990 0.103 0.000 1.191 596 C CA -0.650 58.463 59.018 0.160 0.000 1.455 596 C CB -0.051 27.857 27.740 0.280 0.000 2.083 596 C HN 1.080 nan 8.230 nan 0.000 0.442 597 G N 1.807 110.642 108.800 0.058 0.000 2.820 597 G HA2 0.392 4.353 3.960 0.002 0.000 0.291 597 G HA3 0.392 4.353 3.960 0.002 0.000 0.291 597 G C 0.343 175.229 174.900 -0.023 0.000 1.323 597 G CA -0.196 44.918 45.100 0.024 0.000 1.055 597 G HN 0.554 nan 8.290 nan 0.000 0.520 598 D N -0.203 120.179 120.400 -0.031 0.000 2.116 598 D HA -0.118 4.523 4.640 0.002 0.000 0.193 598 D C 2.266 178.514 176.300 -0.087 0.000 0.998 598 D CA 1.133 55.095 54.000 -0.063 0.000 0.836 598 D CB 0.037 40.813 40.800 -0.040 0.000 0.951 598 D HN 0.399 nan 8.370 nan 0.000 0.449 599 K N 0.419 120.787 120.400 -0.053 0.000 2.074 599 K HA -0.191 4.130 4.320 0.002 0.000 0.209 599 K C 2.129 178.684 176.600 -0.075 0.000 1.048 599 K CA 1.268 57.525 56.287 -0.050 0.000 0.926 599 K CB -0.015 32.472 32.500 -0.021 0.000 0.713 599 K HN 0.027 nan 8.250 nan 0.000 0.444 600 E N 0.249 120.407 120.200 -0.071 0.000 2.031 600 E HA -0.144 4.207 4.350 0.002 0.000 0.193 600 E C 1.991 178.407 176.600 -0.307 0.000 0.994 600 E CA 1.050 57.407 56.400 -0.072 0.000 0.800 600 E CB -0.323 29.405 29.700 0.045 0.000 0.752 600 E HN 0.007 nan 8.360 nan 0.000 0.447 601 V N 1.772 121.373 119.914 -0.522 0.000 2.392 601 V HA -0.245 3.876 4.120 0.002 0.000 0.249 601 V C 1.939 177.734 176.094 -0.497 0.000 1.059 601 V CA 1.917 63.657 62.300 -0.934 0.000 1.051 601 V CB -0.515 30.966 31.823 -0.570 0.000 0.658 601 V HN 0.251 nan 8.190 nan 0.000 0.455 602 E N 0.752 120.796 120.200 -0.260 0.000 2.112 602 E HA -0.091 4.260 4.350 0.002 0.000 0.190 602 E C 2.351 178.889 176.600 -0.103 0.000 0.979 602 E CA 1.510 57.822 56.400 -0.146 0.000 0.814 602 E CB -0.523 29.121 29.700 -0.093 0.000 0.762 602 E HN 0.753 nan 8.360 nan 0.000 0.460 603 S N -0.440 115.205 115.700 -0.092 0.000 2.593 603 S HA 0.247 4.719 4.470 0.002 0.000 0.217 603 S C 1.539 176.135 174.600 -0.007 0.000 0.966 603 S CA 0.419 58.596 58.200 -0.039 0.000 0.914 603 S CB 0.080 63.267 63.200 -0.022 0.000 0.776 603 S HN 0.312 nan 8.310 nan 0.000 0.523 604 G N 1.259 110.050 108.800 -0.014 0.000 2.221 604 G HA2 -0.260 3.701 3.960 0.002 0.000 0.265 604 G HA3 -0.260 3.701 3.960 0.002 0.000 0.265 604 G C -0.089 174.907 174.900 0.160 0.000 1.041 604 G CA 0.598 45.770 45.100 0.121 0.000 0.807 604 G HN 0.604 nan 8.290 nan 0.000 0.502 605 K N -1.478 119.004 120.400 0.137 0.000 2.279 605 K HA 0.863 5.184 4.320 0.002 0.000 0.238 605 K C -0.005 176.696 176.600 0.168 0.000 1.084 605 K CA -0.484 55.873 56.287 0.117 0.000 0.885 605 K CB 2.462 34.997 32.500 0.057 0.000 1.319 605 K HN 0.723 nan 8.250 nan 0.000 0.494 606 V N -2.724 117.254 119.914 0.106 0.000 3.012 606 V HA 0.733 4.854 4.120 0.002 0.000 0.307 606 V C -1.255 174.880 176.094 0.069 0.000 1.166 606 V CA -1.215 61.148 62.300 0.105 0.000 0.974 606 V CB 1.509 33.376 31.823 0.073 0.000 1.040 606 V HN 0.817 nan 8.190 nan 0.000 0.428 607 A N 3.167 126.030 122.820 0.072 0.000 2.269 607 A HA 0.774 5.095 4.320 0.002 0.000 0.302 607 A C -0.220 177.404 177.584 0.067 0.000 1.266 607 A CA -0.518 51.556 52.037 0.061 0.000 0.894 607 A CB 0.683 19.719 19.000 0.060 0.000 1.147 607 A HN 1.364 nan 8.150 nan 0.000 0.537 608 V N 4.832 124.786 119.914 0.066 0.000 2.432 608 V HA 0.488 4.609 4.120 0.002 0.000 0.275 608 V C 0.054 176.215 176.094 0.111 0.000 1.043 608 V CA -0.536 61.819 62.300 0.091 0.000 0.925 608 V CB 0.887 32.757 31.823 0.079 0.000 0.985 608 V HN 0.909 nan 8.190 nan 0.000 0.466 609 R N 2.401 122.981 120.500 0.134 0.000 2.750 609 R HA 0.703 5.044 4.340 0.002 0.000 0.281 609 R C -0.202 176.174 176.300 0.126 0.000 0.972 609 R CA -0.581 55.587 56.100 0.113 0.000 0.912 609 R CB 2.183 32.538 30.300 0.090 0.000 1.187 609 R HN 0.853 nan 8.270 nan 0.000 0.464 610 T N -2.655 111.945 114.554 0.077 0.000 2.942 610 T HA 0.351 4.702 4.350 0.002 0.000 0.289 610 T C 0.934 175.641 174.700 0.012 0.000 1.044 610 T CA -1.034 61.066 62.100 -0.001 0.000 1.023 610 T CB 1.721 70.560 68.868 -0.049 0.000 1.123 610 T HN 0.684 nan 8.240 nan 0.000 0.512 611 R N 0.244 120.741 120.500 -0.004 0.000 2.357 611 R HA 0.098 4.440 4.340 0.002 0.000 0.202 611 R C 1.014 177.418 176.300 0.173 0.000 1.047 611 R CA 0.131 56.283 56.100 0.087 0.000 1.034 611 R CB -0.154 30.201 30.300 0.091 0.000 0.875 611 R HN 0.307 nan 8.270 nan 0.000 0.473 612 R N 0.536 121.083 120.500 0.079 0.000 2.388 612 R HA 0.133 4.474 4.340 0.002 0.000 0.247 612 R C 0.696 177.009 176.300 0.022 0.000 0.931 612 R CA 0.518 56.634 56.100 0.028 0.000 1.082 612 R CB 0.704 30.976 30.300 -0.047 0.000 1.135 612 R HN 0.574 nan 8.270 nan 0.000 0.525 613 G N 1.557 110.382 108.800 0.042 0.000 2.143 613 G HA2 -0.311 3.651 3.960 0.002 0.000 0.249 613 G HA3 -0.311 3.651 3.960 0.002 0.000 0.249 613 G C -0.013 174.906 174.900 0.030 0.000 0.981 613 G CA 0.192 45.313 45.100 0.035 0.000 0.665 613 G HN 0.293 nan 8.290 nan 0.000 0.528 614 K N 0.153 120.572 120.400 0.032 0.000 2.095 614 K HA 0.518 4.840 4.320 0.002 0.000 0.252 614 K C -1.025 175.605 176.600 0.050 0.000 0.977 614 K CA -0.786 55.522 56.287 0.036 0.000 0.900 614 K CB 1.212 33.732 32.500 0.032 0.000 1.060 614 K HN 0.080 nan 8.250 nan 0.000 0.449 615 D N 2.541 122.969 120.400 0.048 0.000 2.425 615 D HA 0.172 4.813 4.640 0.002 0.000 0.240 615 D C 0.128 176.460 176.300 0.054 0.000 1.080 615 D CA -0.360 53.672 54.000 0.053 0.000 0.836 615 D CB 1.033 41.859 40.800 0.043 0.000 1.125 615 D HN 0.408 nan 8.370 nan 0.000 0.525 616 L N 2.916 124.179 121.223 0.066 0.000 2.607 616 L HA 0.319 4.660 4.340 0.002 0.000 0.228 616 L C 1.411 178.309 176.870 0.047 0.000 1.123 616 L CA 0.163 55.040 54.840 0.062 0.000 0.890 616 L CB -0.462 41.648 42.059 0.084 0.000 1.103 616 L HN 0.661 nan 8.230 nan 0.000 0.468 617 G N 0.658 109.485 108.800 0.045 0.000 2.725 617 G HA2 -0.247 3.715 3.960 0.002 0.000 0.220 617 G HA3 -0.247 3.715 3.960 0.002 0.000 0.220 617 G C -0.114 174.809 174.900 0.037 0.000 1.357 617 G CA -0.251 44.871 45.100 0.037 0.000 0.866 617 G HN 0.355 nan 8.290 nan 0.000 0.548 618 S N -0.789 114.930 115.700 0.032 0.000 2.562 618 S HA 0.803 5.274 4.470 0.002 0.000 0.275 618 S C 0.193 174.808 174.600 0.025 0.000 1.281 618 S CA 0.061 58.280 58.200 0.032 0.000 1.045 618 S CB 1.394 64.612 63.200 0.030 0.000 0.962 618 S HN 0.833 nan 8.310 nan 0.000 0.503 619 M N 1.015 120.630 119.600 0.024 0.000 2.593 619 M HA 0.448 4.929 4.480 0.002 0.000 0.290 619 M C -0.290 176.020 176.300 0.018 0.000 1.244 619 M CA -0.485 54.823 55.300 0.013 0.000 0.857 619 M CB 2.080 34.679 32.600 -0.002 0.000 1.738 619 M HN 0.845 nan 8.290 nan 0.000 0.461 620 D N 0.832 121.239 120.400 0.012 0.000 2.389 620 D HA 0.373 5.014 4.640 0.002 0.000 0.247 620 D C 0.916 177.222 176.300 0.009 0.000 1.128 620 D CA -0.444 53.566 54.000 0.018 0.000 0.884 620 D CB 0.888 41.695 40.800 0.011 0.000 1.194 620 D HN 0.477 nan 8.370 nan 0.000 0.441 621 V N 1.949 121.876 119.914 0.022 0.000 2.282 621 V HA -0.263 3.858 4.120 0.002 0.000 0.249 621 V C 2.291 178.374 176.094 -0.017 0.000 1.057 621 V CA 1.930 64.231 62.300 0.001 0.000 1.032 621 V CB -0.457 31.371 31.823 0.008 0.000 0.645 621 V HN 0.746 nan 8.190 nan 0.000 0.447 622 N N -0.230 118.464 118.700 -0.009 0.000 2.289 622 N HA -0.181 4.561 4.740 0.002 0.000 0.184 622 N C 1.895 177.392 175.510 -0.022 0.000 1.016 622 N CA 1.437 54.478 53.050 -0.015 0.000 0.872 622 N CB -0.174 38.309 38.487 -0.007 0.000 0.973 622 N HN 0.700 nan 8.380 nan 0.000 0.433 623 E N 0.613 120.800 120.200 -0.021 0.000 2.107 623 E HA -0.049 4.302 4.350 0.002 0.000 0.191 623 E C 1.726 178.298 176.600 -0.047 0.000 0.982 623 E CA 0.430 56.814 56.400 -0.027 0.000 0.809 623 E CB 0.246 29.935 29.700 -0.019 0.000 0.756 623 E HN -0.034 nan 8.360 nan 0.000 0.459 624 V N 1.300 121.180 119.914 -0.058 0.000 2.295 624 V HA -0.272 3.850 4.120 0.002 0.000 0.246 624 V C 2.339 178.369 176.094 -0.107 0.000 1.049 624 V CA 1.646 63.885 62.300 -0.101 0.000 1.024 624 V CB -0.378 31.383 31.823 -0.103 0.000 0.648 624 V HN 0.355 nan 8.190 nan 0.000 0.447 625 I N -0.216 120.310 120.570 -0.074 0.000 2.179 625 I HA -0.256 3.916 4.170 0.002 0.000 0.242 625 I C 2.595 178.681 176.117 -0.052 0.000 1.088 625 I CA 1.742 63.006 61.300 -0.061 0.000 1.357 625 I CB -0.473 37.501 38.000 -0.043 0.000 1.051 625 I HN 0.392 nan 8.210 nan 0.000 0.409 626 E N 0.886 121.061 120.200 -0.042 0.000 2.085 626 E HA -0.247 4.104 4.350 0.002 0.000 0.194 626 E C 2.187 178.764 176.600 -0.038 0.000 0.994 626 E CA 1.224 57.605 56.400 -0.033 0.000 0.801 626 E CB -0.062 29.622 29.700 -0.025 0.000 0.743 626 E HN 0.469 nan 8.360 nan 0.000 0.453 627 K N 0.504 120.871 120.400 -0.054 0.000 2.057 627 K HA -0.075 4.246 4.320 0.002 0.000 0.206 627 K C 2.254 178.816 176.600 -0.063 0.000 1.050 627 K CA 0.775 57.028 56.287 -0.057 0.000 0.935 627 K CB -0.055 32.400 32.500 -0.075 0.000 0.715 627 K HN 0.097 nan 8.250 nan 0.000 0.439 628 L N 1.040 122.205 121.223 -0.097 0.000 2.056 628 L HA -0.215 4.126 4.340 0.002 0.000 0.207 628 L C 2.479 179.341 176.870 -0.014 0.000 1.078 628 L CA 1.328 56.122 54.840 -0.077 0.000 0.749 628 L CB -0.451 41.542 42.059 -0.110 0.000 0.901 628 L HN 0.250 nan 8.230 nan 0.000 0.433 629 Q N -0.506 119.282 119.800 -0.020 0.000 2.135 629 Q HA -0.288 4.054 4.340 0.002 0.000 0.204 629 Q C 2.206 178.204 176.000 -0.004 0.000 0.981 629 Q CA 1.638 57.438 55.803 -0.005 0.000 0.856 629 Q CB -0.120 28.611 28.738 -0.011 0.000 0.902 629 Q HN 0.346 nan 8.270 nan 0.000 0.425 630 Q N 1.193 120.987 119.800 -0.010 0.000 2.079 630 Q HA -0.179 4.162 4.340 0.002 0.000 0.200 630 Q C 1.629 177.626 176.000 -0.005 0.000 0.974 630 Q CA 1.641 57.437 55.803 -0.012 0.000 0.840 630 Q CB -0.043 28.687 28.738 -0.013 0.000 0.898 630 Q HN 0.389 nan 8.270 nan 0.000 0.430 631 E N -0.591 119.618 120.200 0.015 0.000 2.077 631 E HA -0.164 4.187 4.350 0.002 0.000 0.193 631 E C 1.832 178.464 176.600 0.053 0.000 0.989 631 E CA 1.280 57.707 56.400 0.045 0.000 0.800 631 E CB -0.117 29.639 29.700 0.094 0.000 0.746 631 E HN 0.500 nan 8.360 nan 0.000 0.452 632 I N 0.202 120.809 120.570 0.062 0.000 2.193 632 I HA -0.209 3.963 4.170 0.002 0.000 0.240 632 I C 2.817 178.933 176.117 -0.001 0.000 1.084 632 I CA 0.877 62.230 61.300 0.088 0.000 1.365 632 I CB -0.273 37.784 38.000 0.095 0.000 1.064 632 I HN 0.057 nan 8.210 nan 0.000 0.410 633 R N 1.107 121.595 120.500 -0.020 0.000 2.091 633 R HA -0.198 4.144 4.340 0.002 0.000 0.238 633 R C 2.243 178.476 176.300 -0.112 0.000 1.136 633 R CA 2.084 58.152 56.100 -0.054 0.000 0.959 633 R CB -0.187 30.093 30.300 -0.033 0.000 0.856 633 R HN 0.458 nan 8.270 nan 0.000 0.437 634 S N -0.294 115.341 115.700 -0.109 0.000 2.593 634 S HA 0.092 4.563 4.470 0.002 0.000 0.217 634 S C 0.324 174.766 174.600 -0.263 0.000 0.966 634 S CA -0.052 58.062 58.200 -0.144 0.000 0.914 634 S CB -0.037 63.111 63.200 -0.085 0.000 0.776 634 S HN 0.390 nan 8.310 nan 0.000 0.523 635 R N 1.015 121.294 120.500 -0.368 0.000 3.333 635 R HA -0.124 4.217 4.340 0.002 0.000 0.256 635 R C -0.180 175.921 176.300 -0.332 0.000 1.010 635 R CA 0.692 56.338 56.100 -0.757 0.000 0.680 635 R CB -2.601 26.802 30.300 -1.495 0.000 1.102 635 R HN 0.525 nan 8.270 nan 0.000 0.440 636 S N -0.133 115.516 115.700 -0.086 0.000 2.572 636 S HA 0.210 4.681 4.470 0.002 0.000 0.279 636 S C 1.487 176.122 174.600 0.059 0.000 1.341 636 S CA -0.500 57.693 58.200 -0.013 0.000 1.043 636 S CB 0.733 63.941 63.200 0.013 0.000 0.887 636 S HN 0.398 nan 8.310 nan 0.000 0.516 637 L N 3.206 124.446 121.223 0.029 0.000 2.492 637 L HA 0.170 4.511 4.340 0.002 0.000 0.223 637 L C 0.760 177.637 176.870 0.011 0.000 1.132 637 L CA 0.381 55.236 54.840 0.024 0.000 0.850 637 L CB -0.231 41.855 42.059 0.045 0.000 0.966 637 L HN 0.632 nan 8.230 nan 0.000 0.454 638 K N -0.249 120.167 120.400 0.027 0.000 2.259 638 K HA 0.475 4.796 4.320 0.002 0.000 0.252 638 K C -0.806 175.829 176.600 0.058 0.000 0.936 638 K CA -0.774 55.529 56.287 0.027 0.000 0.810 638 K CB 1.779 34.295 32.500 0.026 0.000 1.143 638 K HN -0.091 nan 8.250 nan 0.000 0.427 639 Q N 1.085 120.920 119.800 0.057 0.000 2.237 639 Q HA 0.206 4.547 4.340 0.002 0.000 0.219 639 Q C -0.326 175.773 176.000 0.165 0.000 0.999 639 Q CA -1.139 54.748 55.803 0.140 0.000 0.959 639 Q CB 0.503 29.254 28.738 0.022 0.000 1.173 639 Q HN 0.357 nan 8.270 nan 0.000 0.527 640 L N 2.366 123.751 121.223 0.271 0.000 2.615 640 L HA -0.090 4.251 4.340 0.002 0.000 0.284 640 L C 1.166 178.103 176.870 0.112 0.000 1.237 640 L CA 1.988 56.925 54.840 0.161 0.000 0.905 640 L CB -1.274 40.874 42.059 0.148 0.000 1.149 640 L HN 0.929 nan 8.230 nan 0.000 0.499 641 E N 0.965 121.206 120.200 0.068 0.000 2.660 641 E HA -0.242 4.109 4.350 0.002 0.000 0.260 641 E C 0.245 176.870 176.600 0.042 0.000 1.122 641 E CA 1.671 58.100 56.400 0.049 0.000 0.755 641 E CB -2.456 nan 29.700 nan 0.000 1.345 641 E HN 0.825 nan 8.360 nan 0.000 0.421 642 E N 0.000 120.225 120.200 0.041 0.000 2.725 642 E HA 0.000 4.351 4.350 0.002 0.000 0.291 642 E CA 0.000 56.414 56.400 0.023 0.000 0.976 642 E CB 0.000 29.709 29.700 0.015 0.000 0.812 642 E HN 0.000 nan 8.360 nan 0.000 0.440