REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kog_1_G 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 0.000 176.350 176.300 0.084 0.000 0.893 242 R CA 0.000 56.136 56.100 0.061 0.000 0.921 242 R CB 0.000 30.333 30.300 0.056 0.000 0.687 243 D N 1.118 121.558 120.400 0.066 0.000 2.348 243 D HA 0.058 4.842 4.640 0.241 0.000 0.253 243 D C 1.586 177.905 176.300 0.031 0.000 1.161 243 D CA 0.153 54.187 54.000 0.057 0.000 0.876 243 D CB 0.669 41.467 40.800 -0.004 0.000 1.160 243 D HN 0.489 nan 8.370 nan 0.000 0.459 244 H N 4.730 123.854 119.070 0.089 0.000 2.289 244 H HA -0.192 4.508 4.556 0.240 0.000 0.294 244 H C 1.431 176.823 175.328 0.107 0.000 1.095 244 H CA 1.350 57.465 56.048 0.112 0.000 1.256 244 H CB -0.249 29.580 29.762 0.111 0.000 1.359 244 H HN 0.465 nan 8.280 nan 0.000 0.487 245 R N 0.941 121.064 120.500 -0.628 0.000 2.174 245 R HA -0.179 4.305 4.340 0.241 0.000 0.253 245 R C 2.616 178.819 176.300 -0.162 0.000 1.165 245 R CA 2.111 58.016 56.100 -0.325 0.000 0.984 245 R CB -0.174 29.887 30.300 -0.397 0.000 0.873 245 R HN 0.487 nan 8.270 nan 0.000 0.456 246 K N 0.895 121.231 120.400 -0.108 0.000 2.078 246 K HA -0.013 4.452 4.320 0.241 0.000 0.203 246 K C 2.040 178.626 176.600 -0.024 0.000 1.043 246 K CA 0.732 56.981 56.287 -0.062 0.000 0.960 246 K CB 0.057 32.539 32.500 -0.031 0.000 0.761 246 K HN 0.035 nan 8.250 nan 0.000 0.448 247 I N 1.363 121.953 120.570 0.033 0.000 2.315 247 I HA -0.231 4.084 4.170 0.241 0.000 0.251 247 I C 2.400 178.571 176.117 0.091 0.000 1.125 247 I CA 1.396 62.743 61.300 0.078 0.000 1.392 247 I CB -0.825 37.253 38.000 0.130 0.000 1.065 247 I HN 0.394 nan 8.210 nan 0.000 0.424 248 G N 1.463 110.315 108.800 0.087 0.000 2.484 248 G HA2 -0.214 3.890 3.960 0.241 0.000 0.215 248 G HA3 -0.214 3.890 3.960 0.241 0.000 0.215 248 G C 1.697 176.507 174.900 -0.150 0.000 1.219 248 G CA 0.497 45.621 45.100 0.039 0.000 0.791 248 G HN 0.178 nan 8.290 nan 0.000 0.550 249 K N 0.341 120.601 120.400 -0.233 0.000 2.152 249 K HA -0.065 4.399 4.320 0.241 0.000 0.206 249 K C 2.636 179.168 176.600 -0.113 0.000 1.048 249 K CA 0.859 57.012 56.287 -0.224 0.000 0.933 249 K CB -0.341 32.048 32.500 -0.186 0.000 0.721 249 K HN 0.313 nan 8.250 nan 0.000 0.447 250 Q N 0.487 120.254 119.800 -0.055 0.000 1.967 250 Q HA -0.050 4.434 4.340 0.241 0.000 0.202 250 Q C 2.036 178.042 176.000 0.010 0.000 0.985 250 Q CA 1.255 57.051 55.803 -0.011 0.000 0.839 250 Q CB -0.232 28.515 28.738 0.015 0.000 0.906 250 Q HN 0.339 nan 8.270 nan 0.000 0.423 251 L N 1.110 122.359 121.223 0.042 0.000 2.645 251 L HA 0.058 4.543 4.340 0.241 0.000 0.234 251 L C 0.041 176.954 176.870 0.072 0.000 1.165 251 L CA -0.068 54.816 54.840 0.074 0.000 0.944 251 L CB -0.284 41.860 42.059 0.141 0.000 1.149 251 L HN 0.244 nan 8.230 nan 0.000 0.446 252 D N 0.146 120.553 120.400 0.011 0.000 2.811 252 D HA -0.227 4.557 4.640 0.241 0.000 0.231 252 D C 1.071 177.400 176.300 0.049 0.000 1.157 252 D CA 0.579 54.564 54.000 -0.025 0.000 0.716 252 D CB -0.771 40.066 40.800 0.062 0.000 1.077 252 D HN 0.316 nan 8.370 nan 0.000 0.428 253 L N -1.123 120.162 121.223 0.105 0.000 2.362 253 L HA 0.008 4.493 4.340 0.241 0.000 0.219 253 L C 1.204 178.360 176.870 0.478 0.000 1.134 253 L CA 1.421 56.454 54.840 0.320 0.000 0.807 253 L CB -0.714 41.586 42.059 0.401 0.000 0.927 253 L HN 0.523 nan 8.230 nan 0.000 0.447 254 Y N -2.999 117.241 120.300 -0.101 0.000 3.043 254 Y HA 0.413 5.110 4.550 0.246 0.000 0.396 254 Y C -0.885 174.838 175.900 -0.295 0.000 1.332 254 Y CA -1.855 56.145 58.100 -0.166 0.000 1.117 254 Y CB 0.386 38.728 38.460 -0.197 0.000 2.526 254 Y HN 0.024 nan 8.280 nan 0.000 0.386 255 H N 1.182 120.190 119.070 -0.103 0.000 2.950 255 H HA 0.704 5.406 4.556 0.243 0.000 0.307 255 H C -2.157 173.292 175.328 0.201 0.000 1.403 255 H CA -1.110 54.831 56.048 -0.179 0.000 1.145 255 H CB 1.374 31.057 29.762 -0.131 0.000 1.844 255 H HN 0.936 nan 8.280 nan 0.000 0.515 256 M N 1.665 121.162 119.600 -0.172 0.000 2.531 256 M HA 0.363 4.987 4.480 0.241 0.000 0.286 256 M C -1.145 175.099 176.300 -0.093 0.000 1.232 256 M CA -0.675 54.548 55.300 -0.128 0.000 0.877 256 M CB 3.331 35.979 32.600 0.080 0.000 1.726 256 M HN 0.591 nan 8.290 nan 0.000 0.463 257 Q N 0.344 120.112 119.800 -0.053 0.000 2.458 257 Q HA 0.271 4.755 4.340 0.241 0.000 0.282 257 Q C 0.122 176.163 176.000 0.070 0.000 1.106 257 Q CA -0.575 55.221 55.803 -0.011 0.000 0.814 257 Q CB 2.358 31.036 28.738 -0.100 0.000 1.425 257 Q HN 0.782 nan 8.270 nan 0.000 0.437 258 E N 0.626 120.861 120.200 0.059 0.000 2.152 258 E HA -0.192 4.302 4.350 0.241 0.000 0.192 258 E C 1.035 177.687 176.600 0.087 0.000 0.983 258 E CA 1.444 57.887 56.400 0.071 0.000 0.818 258 E CB 0.033 29.765 29.700 0.053 0.000 0.758 258 E HN 0.573 nan 8.360 nan 0.000 0.467 259 E N 1.206 121.459 120.200 0.088 0.000 2.515 259 E HA -0.043 4.452 4.350 0.241 0.000 0.201 259 E C 0.141 176.816 176.600 0.125 0.000 1.071 259 E CA 0.881 57.339 56.400 0.096 0.000 0.880 259 E CB 0.143 29.896 29.700 0.088 0.000 0.828 259 E HN 0.338 nan 8.360 nan 0.000 0.540 260 A N 2.484 125.400 122.820 0.160 0.000 3.266 260 A HA 0.321 4.785 4.320 0.241 0.000 0.310 260 A C -2.634 175.046 177.584 0.159 0.000 1.066 260 A CA -1.300 50.840 52.037 0.171 0.000 0.839 260 A CB 0.569 19.731 19.000 0.269 0.000 1.192 260 A HN -0.059 nan 8.150 nan 0.000 0.496 261 P HA 0.241 nan 4.420 nan 0.000 0.271 261 P C 0.910 178.297 177.300 0.146 0.000 1.233 261 P CA 1.653 64.833 63.100 0.134 0.000 0.764 261 P CB 0.835 32.614 31.700 0.132 0.000 0.825 262 G N 3.122 112.002 108.800 0.134 0.000 2.147 262 G HA2 -0.193 3.911 3.960 0.241 0.000 0.244 262 G HA3 -0.193 3.911 3.960 0.241 0.000 0.244 262 G C 0.005 174.980 174.900 0.125 0.000 1.005 262 G CA -0.285 44.898 45.100 0.138 0.000 0.713 262 G HN 0.467 nan 8.290 nan 0.000 0.515 263 M N 0.583 120.242 119.600 0.098 0.000 2.190 263 M HA 0.453 5.077 4.480 0.241 0.000 0.312 263 M C 0.243 176.543 176.300 0.001 0.000 0.990 263 M CA -1.029 54.298 55.300 0.046 0.000 0.927 263 M CB 1.639 34.250 32.600 0.017 0.000 1.571 263 M HN -0.070 nan 8.290 nan 0.000 0.427 264 V N 3.520 123.390 119.914 -0.073 0.000 2.583 264 V HA 0.234 4.498 4.120 0.241 0.000 0.287 264 V C -0.201 175.770 176.094 -0.206 0.000 1.051 264 V CA -0.074 62.102 62.300 -0.207 0.000 1.010 264 V CB 0.498 31.975 31.823 -0.578 0.000 0.988 264 V HN 0.599 nan 8.190 nan 0.000 0.478 265 F N 3.251 123.088 119.950 -0.188 0.000 2.441 265 F HA 0.377 5.065 4.527 0.268 0.000 0.337 265 F C 0.286 176.231 175.800 0.242 0.000 1.182 265 F CA -0.878 57.106 58.000 -0.026 0.000 1.279 265 F CB 0.174 39.044 39.000 -0.216 0.000 1.614 265 F HN 0.504 nan 8.300 nan 0.000 0.574 266 W N 2.104 123.595 121.300 0.318 0.000 2.611 266 W HA -0.012 4.782 4.660 0.223 0.000 0.346 266 W C 0.863 177.618 176.519 0.394 0.000 1.365 266 W CA 0.165 57.751 57.345 0.402 0.000 1.313 266 W CB -0.260 29.435 29.460 0.392 0.000 1.351 266 W HN 0.333 nan 8.180 nan 0.000 0.576 267 H N 1.717 121.122 119.070 0.559 0.000 2.597 267 H HA -0.024 4.675 4.556 0.239 0.000 0.370 267 H C 1.648 177.208 175.328 0.386 0.000 1.281 267 H CA -0.143 56.137 56.048 0.387 0.000 1.422 267 H CB 0.511 30.463 29.762 0.317 0.000 1.524 267 H HN 0.393 nan 8.280 nan 0.000 0.607 268 N N 0.768 119.678 118.700 0.351 0.000 2.037 268 N HA -0.232 4.653 4.740 0.241 0.000 0.196 268 N C 0.830 176.532 175.510 0.319 0.000 1.034 268 N CA 1.985 55.209 53.050 0.289 0.000 0.861 268 N CB -0.000 38.594 38.487 0.179 0.000 1.039 268 N HN 0.595 nan 8.380 nan 0.000 0.427 269 D N -0.298 120.270 120.400 0.280 0.000 2.117 269 D HA -0.096 4.688 4.640 0.241 0.000 0.197 269 D C 1.853 178.277 176.300 0.206 0.000 0.987 269 D CA 1.327 55.441 54.000 0.191 0.000 0.829 269 D CB -0.594 40.297 40.800 0.152 0.000 0.961 269 D HN 0.486 nan 8.370 nan 0.000 0.460 270 G N 0.538 109.579 108.800 0.402 0.000 2.418 270 G HA2 -0.264 3.840 3.960 0.241 0.000 0.217 270 G HA3 -0.264 3.840 3.960 0.241 0.000 0.217 270 G C 1.507 176.586 174.900 0.299 0.000 1.158 270 G CA 0.345 45.768 45.100 0.538 0.000 0.771 270 G HN 0.333 nan 8.290 nan 0.000 0.545 271 W N 1.676 123.090 121.300 0.191 0.000 2.318 271 W HA -0.221 4.569 4.660 0.216 0.000 0.313 271 W C 2.501 178.970 176.519 -0.083 0.000 1.221 271 W CA 2.077 59.382 57.345 -0.067 0.000 1.266 271 W CB -0.509 28.941 29.460 -0.017 0.000 1.150 271 W HN 0.259 nan 8.180 nan 0.000 0.496 272 T N 1.647 116.160 114.554 -0.069 0.000 2.685 272 T HA -0.280 4.214 4.350 0.241 0.000 0.268 272 T C 1.673 176.207 174.700 -0.277 0.000 1.034 272 T CA 2.288 64.293 62.100 -0.159 0.000 1.149 272 T CB -0.610 68.220 68.868 -0.062 0.000 0.860 272 T HN 0.186 nan 8.240 nan 0.000 0.449 273 I N 0.003 120.390 120.570 -0.305 0.000 2.179 273 I HA -0.111 4.203 4.170 0.241 0.000 0.242 273 I C 2.144 178.022 176.117 -0.399 0.000 1.088 273 I CA 1.169 62.225 61.300 -0.406 0.000 1.357 273 I CB -0.408 37.306 38.000 -0.476 0.000 1.051 273 I HN 0.108 nan 8.210 nan 0.000 0.409 274 F N 1.851 121.378 119.950 -0.706 0.000 2.046 274 F HA -0.250 4.425 4.527 0.247 0.000 0.297 274 F C 2.736 178.084 175.800 -0.753 0.000 1.123 274 F CA 1.787 59.256 58.000 -0.886 0.000 1.199 274 F CB -0.547 37.535 39.000 -1.530 0.000 0.972 274 F HN -0.138 nan 8.300 nan 0.000 0.474 275 R N 0.125 120.319 120.500 -0.511 0.000 2.082 275 R HA -0.242 4.242 4.340 0.241 0.000 0.234 275 R C 2.273 178.504 176.300 -0.115 0.000 1.136 275 R CA 1.975 57.855 56.100 -0.366 0.000 0.935 275 R CB -0.674 29.310 30.300 -0.528 0.000 0.842 275 R HN 0.296 nan 8.270 nan 0.000 0.430 276 E N 0.615 120.738 120.200 -0.129 0.000 2.219 276 E HA -0.184 4.310 4.350 0.241 0.000 0.198 276 E C 1.884 178.577 176.600 0.155 0.000 0.998 276 E CA 1.212 57.622 56.400 0.016 0.000 0.818 276 E CB -0.224 29.445 29.700 -0.052 0.000 0.741 276 E HN 0.408 nan 8.360 nan 0.000 0.477 277 L N 0.067 121.303 121.223 0.021 0.000 2.156 277 L HA -0.086 4.398 4.340 0.241 0.000 0.208 277 L C 2.354 179.322 176.870 0.163 0.000 1.095 277 L CA 1.092 55.992 54.840 0.101 0.000 0.770 277 L CB -0.360 41.602 42.059 -0.161 0.000 0.914 277 L HN 0.188 nan 8.230 nan 0.000 0.439 278 E N 0.113 120.397 120.200 0.141 0.000 2.031 278 E HA -0.229 4.266 4.350 0.241 0.000 0.193 278 E C 2.240 179.037 176.600 0.329 0.000 0.994 278 E CA 1.815 58.464 56.400 0.415 0.000 0.800 278 E CB -0.352 29.658 29.700 0.517 0.000 0.752 278 E HN 0.451 nan 8.360 nan 0.000 0.447 279 V N 0.172 120.205 119.914 0.198 0.000 2.380 279 V HA -0.280 3.984 4.120 0.241 0.000 0.251 279 V C 2.138 178.302 176.094 0.115 0.000 1.063 279 V CA 1.973 64.346 62.300 0.122 0.000 1.055 279 V CB -0.864 31.022 31.823 0.105 0.000 0.657 279 V HN 0.193 nan 8.190 nan 0.000 0.455 280 F N 1.427 121.414 119.950 0.063 0.000 2.084 280 F HA -0.051 4.619 4.527 0.237 0.000 0.296 280 F C 2.190 177.981 175.800 -0.016 0.000 1.111 280 F CA 2.234 60.238 58.000 0.006 0.000 1.224 280 F CB -0.626 38.436 39.000 0.104 0.000 0.991 280 F HN 0.058 nan 8.300 nan 0.000 0.471 281 V N 1.737 121.548 119.914 -0.172 0.000 2.295 281 V HA -0.298 3.966 4.120 0.241 0.000 0.246 281 V C 2.654 178.628 176.094 -0.199 0.000 1.049 281 V CA 2.035 64.164 62.300 -0.285 0.000 1.024 281 V CB -0.874 30.862 31.823 -0.145 0.000 0.648 281 V HN 0.270 nan 8.190 nan 0.000 0.447 282 R N 0.396 120.905 120.500 0.014 0.000 2.143 282 R HA -0.249 4.235 4.340 0.241 0.000 0.239 282 R C 2.683 178.896 176.300 -0.144 0.000 1.126 282 R CA 2.135 58.210 56.100 -0.042 0.000 0.927 282 R CB -1.432 28.841 30.300 -0.044 0.000 0.860 282 R HN 0.583 nan 8.270 nan 0.000 0.433 283 S N 0.664 116.264 115.700 -0.168 0.000 2.393 283 S HA -0.212 4.402 4.470 0.241 0.000 0.235 283 S C 1.888 176.331 174.600 -0.262 0.000 1.061 283 S CA 1.813 59.895 58.200 -0.196 0.000 1.129 283 S CB -0.064 63.009 63.200 -0.212 0.000 1.011 283 S HN 0.200 nan 8.310 nan 0.000 0.436 284 K N 0.705 120.843 120.400 -0.437 0.000 2.147 284 K HA 0.075 4.539 4.320 0.241 0.000 0.205 284 K C 2.160 178.495 176.600 -0.441 0.000 1.049 284 K CA 0.982 56.992 56.287 -0.462 0.000 0.936 284 K CB -0.701 31.419 32.500 -0.634 0.000 0.722 284 K HN 0.478 nan 8.250 nan 0.000 0.446 285 L N 0.783 121.767 121.223 -0.399 0.000 2.156 285 L HA -0.107 4.377 4.340 0.241 0.000 0.208 285 L C 2.553 179.379 176.870 -0.074 0.000 1.095 285 L CA 0.963 55.582 54.840 -0.369 0.000 0.770 285 L CB -0.324 41.499 42.059 -0.394 0.000 0.914 285 L HN 0.136 nan 8.230 nan 0.000 0.439 286 K N 0.698 121.061 120.400 -0.061 0.000 2.034 286 K HA -0.280 4.185 4.320 0.241 0.000 0.214 286 K C 1.842 178.495 176.600 0.088 0.000 1.051 286 K CA 2.099 58.396 56.287 0.017 0.000 0.931 286 K CB -0.067 32.422 32.500 -0.018 0.000 0.715 286 K HN 0.357 nan 8.250 nan 0.000 0.446 287 E N -0.492 119.767 120.200 0.098 0.000 2.048 287 E HA -0.239 4.256 4.350 0.241 0.000 0.202 287 E C 1.875 178.673 176.600 0.329 0.000 1.021 287 E CA 1.848 58.373 56.400 0.209 0.000 0.825 287 E CB -0.364 29.522 29.700 0.310 0.000 0.756 287 E HN 0.437 nan 8.360 nan 0.000 0.454 288 Y N 0.529 120.882 120.300 0.088 0.000 2.632 288 Y HA 0.025 4.720 4.550 0.243 0.000 0.301 288 Y C 0.106 176.086 175.900 0.132 0.000 1.172 288 Y CA 0.337 58.522 58.100 0.142 0.000 1.328 288 Y CB -0.756 37.880 38.460 0.292 0.000 1.016 288 Y HN 0.062 nan 8.280 nan 0.000 0.529 289 Q N -0.562 119.408 119.800 0.283 0.000 2.436 289 Q HA -0.245 4.239 4.340 0.241 0.000 0.362 289 Q C -1.504 174.581 176.000 0.141 0.000 1.423 289 Q CA 0.327 56.228 55.803 0.163 0.000 1.014 289 Q CB -1.689 27.094 28.738 0.074 0.000 1.177 289 Q HN 0.420 nan 8.270 nan 0.000 0.324 290 Y N 0.290 120.607 120.300 0.028 0.000 2.457 290 Y HA 0.354 5.048 4.550 0.239 0.000 0.333 290 Y C 0.809 176.711 175.900 0.004 0.000 1.119 290 Y CA -0.694 57.418 58.100 0.020 0.000 1.143 290 Y CB 1.407 39.871 38.460 0.006 0.000 1.230 290 Y HN 0.294 nan 8.280 nan 0.000 0.469 291 Q N 1.535 121.410 119.800 0.126 0.000 2.243 291 Q HA 0.250 4.735 4.340 0.241 0.000 0.252 291 Q C -0.925 175.109 176.000 0.057 0.000 0.909 291 Q CA -0.663 55.174 55.803 0.057 0.000 0.922 291 Q CB 1.578 30.328 28.738 0.020 0.000 1.215 291 Q HN 0.546 nan 8.270 nan 0.000 0.427 292 E N 2.729 122.932 120.200 0.005 0.000 2.114 292 E HA 0.300 4.794 4.350 0.241 0.000 0.266 292 E C -0.589 175.977 176.600 -0.056 0.000 0.896 292 E CA -0.512 55.871 56.400 -0.029 0.000 0.750 292 E CB 0.883 30.522 29.700 -0.102 0.000 1.121 292 E HN 0.499 nan 8.360 nan 0.000 0.413 293 V N 1.886 121.761 119.914 -0.065 0.000 3.842 293 V HA 0.734 4.998 4.120 0.241 0.000 0.281 293 V C -0.648 175.423 176.094 -0.037 0.000 1.228 293 V CA -0.650 61.603 62.300 -0.077 0.000 0.897 293 V CB 1.420 33.153 31.823 -0.149 0.000 1.257 293 V HN 0.567 nan 8.190 nan 0.000 0.451 294 K N -0.427 119.956 120.400 -0.029 0.000 2.560 294 K HA 0.586 5.050 4.320 0.241 0.000 0.276 294 K C -0.635 175.922 176.600 -0.072 0.000 1.025 294 K CA 0.602 56.879 56.287 -0.017 0.000 0.974 294 K CB 0.849 33.328 32.500 -0.034 0.000 1.347 294 K HN 1.395 nan 8.250 nan 0.000 0.447 295 G N 3.136 111.895 108.800 -0.069 0.000 2.461 295 G HA2 0.610 4.714 3.960 0.241 0.000 0.329 295 G HA3 0.610 4.714 3.960 0.241 0.000 0.329 295 G C -2.436 172.217 174.900 -0.412 0.000 1.170 295 G CA -1.838 43.176 45.100 -0.144 0.000 0.935 295 G HN 0.423 nan 8.290 nan 0.000 0.492 296 P HA 0.034 nan 4.420 nan 0.000 0.265 296 P C 0.057 177.127 177.300 -0.383 0.000 1.187 296 P CA 0.056 62.855 63.100 -0.502 0.000 0.766 296 P CB 0.225 31.854 31.700 -0.119 0.000 0.820 297 F N 1.886 121.864 119.950 0.046 0.000 2.771 297 F HA 0.146 4.706 4.527 0.055 0.000 0.299 297 F C 1.291 177.134 175.800 0.071 0.000 1.177 297 F CA 0.248 58.275 58.000 0.046 0.000 1.450 297 F CB -0.752 38.242 39.000 -0.009 0.000 1.114 297 F HN 0.198 nan 8.300 nan 0.000 0.587 298 M N -0.949 118.814 119.600 0.272 0.000 2.689 298 M HA 0.396 5.020 4.480 0.241 0.000 0.274 298 M C -2.251 174.244 176.300 0.326 0.000 0.962 298 M CA -0.527 54.977 55.300 0.341 0.000 0.838 298 M CB 1.325 34.059 32.600 0.223 0.000 1.784 298 M HN 0.001 nan 8.290 nan 0.000 0.568 299 M N 0.944 120.866 119.600 0.536 0.000 2.791 299 M HA 0.519 5.143 4.480 0.241 0.000 0.286 299 M C -1.018 175.586 176.300 0.507 0.000 1.238 299 M CA -0.770 54.691 55.300 0.268 0.000 0.762 299 M CB 1.546 34.006 32.600 -0.233 0.000 1.758 299 M HN 0.829 nan 8.290 nan 0.000 0.447 300 D N 0.738 121.277 120.400 0.231 0.000 2.383 300 D HA 0.103 4.887 4.640 0.241 0.000 0.252 300 D C 1.043 177.414 176.300 0.119 0.000 1.166 300 D CA 0.281 54.352 54.000 0.119 0.000 0.879 300 D CB 0.927 41.716 40.800 -0.018 0.000 1.164 300 D HN 0.539 nan 8.370 nan 0.000 0.462 301 R N 2.984 123.553 120.500 0.115 0.000 2.153 301 R HA -0.199 4.285 4.340 0.241 0.000 0.252 301 R C 1.347 177.641 176.300 -0.010 0.000 1.158 301 R CA 1.703 57.858 56.100 0.091 0.000 0.975 301 R CB -0.355 29.796 30.300 -0.249 0.000 0.871 301 R HN 0.448 nan 8.270 nan 0.000 0.450 302 V N 1.518 121.376 119.914 -0.093 0.000 2.469 302 V HA -0.268 3.996 4.120 0.241 0.000 0.251 302 V C 2.429 178.492 176.094 -0.052 0.000 1.064 302 V CA 1.918 64.162 62.300 -0.094 0.000 1.066 302 V CB -0.512 31.254 31.823 -0.096 0.000 0.667 302 V HN 0.414 nan 8.190 nan 0.000 0.461 303 L N -1.149 120.015 121.223 -0.098 0.000 1.976 303 L HA -0.178 4.306 4.340 0.241 0.000 0.209 303 L C 2.533 179.329 176.870 -0.124 0.000 1.071 303 L CA 2.062 56.777 54.840 -0.209 0.000 0.746 303 L CB -0.354 41.410 42.059 -0.492 0.000 0.890 303 L HN 0.402 nan 8.230 nan 0.000 0.432 304 W N 0.781 122.114 121.300 0.055 0.000 2.364 304 W HA -0.198 4.598 4.660 0.227 0.000 0.281 304 W C 2.418 179.075 176.519 0.230 0.000 1.219 304 W CA 1.252 58.686 57.345 0.148 0.000 1.220 304 W CB -0.627 28.951 29.460 0.196 0.000 1.127 304 W HN 0.424 nan 8.180 nan 0.000 0.556 305 E N 0.348 120.744 120.200 0.328 0.000 2.058 305 E HA -0.209 4.286 4.350 0.241 0.000 0.194 305 E C 2.050 178.785 176.600 0.225 0.000 0.997 305 E CA 1.251 57.816 56.400 0.274 0.000 0.801 305 E CB -0.344 29.394 29.700 0.063 0.000 0.746 305 E HN 0.280 nan 8.360 nan 0.000 0.450 306 K N 0.322 120.810 120.400 0.147 0.000 2.002 306 K HA -0.145 4.320 4.320 0.241 0.000 0.209 306 K C 2.634 179.340 176.600 0.177 0.000 1.048 306 K CA 1.893 58.254 56.287 0.124 0.000 0.930 306 K CB -0.506 32.031 32.500 0.061 0.000 0.714 306 K HN 0.256 nan 8.250 nan 0.000 0.438 307 T N -2.408 112.278 114.554 0.219 0.000 2.665 307 T HA -0.139 4.355 4.350 0.241 0.000 0.268 307 T C 1.675 176.603 174.700 0.379 0.000 1.035 307 T CA 1.910 64.204 62.100 0.324 0.000 1.151 307 T CB -0.253 68.900 68.868 0.475 0.000 0.862 307 T HN 0.451 nan 8.240 nan 0.000 0.438 308 G N -0.448 108.556 108.800 0.339 0.000 2.813 308 G HA2 -0.156 3.948 3.960 0.241 0.000 0.194 308 G HA3 -0.156 3.948 3.960 0.241 0.000 0.194 308 G C 0.686 175.505 174.900 -0.134 0.000 1.010 308 G CA 0.543 45.683 45.100 0.067 0.000 0.771 308 G HN 0.568 nan 8.290 nan 0.000 0.485 309 H N -0.631 118.504 119.070 0.108 0.000 2.362 309 H HA -0.140 4.563 4.556 0.244 0.000 0.294 309 H C 2.072 177.464 175.328 0.107 0.000 1.113 309 H CA 2.403 58.530 56.048 0.132 0.000 1.253 309 H CB -0.120 29.844 29.762 0.337 0.000 1.363 309 H HN 0.564 nan 8.280 nan 0.000 0.494 310 W N 1.699 123.121 121.300 0.203 0.000 2.374 310 W HA -0.153 4.648 4.660 0.235 0.000 0.288 310 W C 0.443 176.989 176.519 0.044 0.000 1.218 310 W CA 1.548 58.969 57.345 0.127 0.000 1.245 310 W CB 0.077 29.628 29.460 0.152 0.000 1.126 310 W HN 0.293 nan 8.180 nan 0.000 0.545 311 D N -0.189 120.197 120.400 -0.024 0.000 2.339 311 D HA -0.045 4.739 4.640 0.241 0.000 0.217 311 D C -0.429 175.755 176.300 -0.193 0.000 1.050 311 D CA 0.557 54.491 54.000 -0.110 0.000 0.856 311 D CB -0.035 40.769 40.800 0.006 0.000 0.922 311 D HN 0.348 nan 8.370 nan 0.000 0.518 312 N N -0.645 117.898 118.700 -0.261 0.000 2.820 312 N HA 0.065 4.949 4.740 0.241 0.000 0.209 312 N C -0.604 174.816 175.510 -0.150 0.000 1.406 312 N CA -0.468 52.435 53.050 -0.244 0.000 0.916 312 N CB -0.334 37.985 38.487 -0.279 0.000 1.532 312 N HN -0.092 nan 8.380 nan 0.000 0.559 313 Y N 0.362 120.529 120.300 -0.223 0.000 3.104 313 Y HA -0.025 4.671 4.550 0.244 0.000 0.353 313 Y C 1.319 177.123 175.900 -0.160 0.000 0.927 313 Y CA 0.452 58.496 58.100 -0.093 0.000 0.913 313 Y CB -0.170 38.313 38.460 0.040 0.000 1.347 313 Y HN 0.193 nan 8.280 nan 0.000 0.497 314 K N 0.993 121.301 120.400 -0.153 0.000 2.293 314 K HA -0.190 4.274 4.320 0.241 0.000 0.204 314 K C 0.919 177.344 176.600 -0.292 0.000 1.045 314 K CA 2.284 58.304 56.287 -0.445 0.000 0.933 314 K CB -0.330 31.427 32.500 -1.238 0.000 0.736 314 K HN 0.471 nan 8.250 nan 0.000 0.463 315 D N 1.001 121.278 120.400 -0.205 0.000 2.183 315 D HA -0.117 4.668 4.640 0.241 0.000 0.203 315 D C 1.677 177.902 176.300 -0.125 0.000 0.969 315 D CA 1.230 55.129 54.000 -0.167 0.000 0.842 315 D CB -0.039 40.667 40.800 -0.158 0.000 0.957 315 D HN 0.428 nan 8.370 nan 0.000 0.484 316 A N -0.162 122.638 122.820 -0.034 0.000 2.238 316 A HA 0.230 4.694 4.320 0.241 0.000 0.210 316 A C 1.180 178.807 177.584 0.071 0.000 1.179 316 A CA -0.310 51.749 52.037 0.037 0.000 0.827 316 A CB -0.233 18.845 19.000 0.130 0.000 0.856 316 A HN 0.106 nan 8.150 nan 0.000 0.488 317 M N 0.103 119.729 119.600 0.043 0.000 2.216 317 M HA 0.452 5.077 4.480 0.241 0.000 0.356 317 M C -1.097 175.177 176.300 -0.042 0.000 1.205 317 M CA -0.138 55.171 55.300 0.014 0.000 1.122 317 M CB 0.614 33.210 32.600 -0.006 0.000 1.571 317 M HN 0.281 nan 8.290 nan 0.000 0.464 318 F N 1.385 121.355 119.950 0.032 0.000 2.399 318 F HA 0.598 5.279 4.527 0.257 0.000 0.328 318 F C 0.540 176.367 175.800 0.045 0.000 1.084 318 F CA -0.143 57.886 58.000 0.047 0.000 1.053 318 F CB 1.796 40.821 39.000 0.042 0.000 1.209 318 F HN 0.497 nan 8.300 nan 0.000 0.502 319 T N -1.313 113.431 114.554 0.317 0.000 2.923 319 T HA 0.793 5.287 4.350 0.241 0.000 0.311 319 T C -0.708 174.109 174.700 0.195 0.000 1.183 319 T CA -0.776 61.459 62.100 0.226 0.000 1.020 319 T CB 1.776 70.776 68.868 0.220 0.000 1.165 319 T HN 0.525 nan 8.240 nan 0.000 0.482 320 T N 0.810 115.482 114.554 0.197 0.000 2.696 320 T HA 0.952 5.447 4.350 0.241 0.000 0.291 320 T C -0.916 173.928 174.700 0.241 0.000 1.095 320 T CA -0.892 61.316 62.100 0.180 0.000 1.026 320 T CB 1.474 70.433 68.868 0.153 0.000 1.390 320 T HN 1.426 nan 8.240 nan 0.000 0.513 321 S N -0.224 115.618 115.700 0.236 0.000 2.586 321 S HA 0.690 5.304 4.470 0.241 0.000 0.277 321 S C -0.878 173.857 174.600 0.225 0.000 1.131 321 S CA -0.965 57.386 58.200 0.252 0.000 0.848 321 S CB 1.104 64.343 63.200 0.065 0.000 1.091 321 S HN 1.169 nan 8.310 nan 0.000 0.453 322 S N 0.143 116.010 115.700 0.279 0.000 2.759 322 S HA 0.633 5.247 4.470 0.241 0.000 0.310 322 S C 0.791 175.451 174.600 0.099 0.000 1.123 322 S CA -0.782 57.525 58.200 0.178 0.000 0.959 322 S CB 0.795 64.123 63.200 0.214 0.000 1.172 322 S HN 0.707 nan 8.310 nan 0.000 0.539 323 E N 1.713 121.954 120.200 0.068 0.000 2.086 323 E HA -0.222 4.272 4.350 0.241 0.000 0.200 323 E C 1.169 177.785 176.600 0.028 0.000 1.012 323 E CA 1.808 58.231 56.400 0.038 0.000 0.812 323 E CB -1.468 28.250 29.700 0.031 0.000 0.743 323 E HN 0.654 nan 8.360 nan 0.000 0.453 324 N N 1.192 119.923 118.700 0.052 0.000 1.997 324 N HA -0.163 4.721 4.740 0.241 0.000 0.183 324 N C 1.287 176.773 175.510 -0.041 0.000 1.096 324 N CA 1.753 54.826 53.050 0.037 0.000 0.929 324 N CB -0.176 38.384 38.487 0.122 0.000 1.037 324 N HN 0.152 nan 8.380 nan 0.000 0.519 325 R N -0.625 119.791 120.500 -0.140 0.000 3.139 325 R HA 0.514 4.998 4.340 0.241 0.000 0.218 325 R C -0.553 175.471 176.300 -0.461 0.000 1.637 325 R CA -0.710 55.201 56.100 -0.314 0.000 0.971 325 R CB 0.258 30.307 30.300 -0.418 0.000 2.211 325 R HN 0.347 nan 8.270 nan 0.000 0.535 326 E N 0.382 120.230 120.200 -0.586 0.000 2.246 326 E HA 0.313 4.808 4.350 0.241 0.000 0.266 326 E C -1.634 174.669 176.600 -0.496 0.000 0.880 326 E CA -0.539 55.603 56.400 -0.431 0.000 0.762 326 E CB 1.161 30.741 29.700 -0.200 0.000 1.180 326 E HN 0.375 nan 8.360 nan 0.000 0.416 327 Y N 0.826 121.184 120.300 0.096 0.000 2.587 327 Y HA 0.544 5.244 4.550 0.250 0.000 0.337 327 Y C -0.125 175.880 175.900 0.175 0.000 1.065 327 Y CA -1.070 57.142 58.100 0.186 0.000 1.126 327 Y CB 1.268 39.842 38.460 0.191 0.000 1.279 327 Y HN 0.406 nan 8.280 nan 0.000 0.489 328 C N 2.338 121.870 119.300 0.386 0.000 2.382 328 C HA 0.563 5.167 4.460 0.241 0.000 0.327 328 C C -0.055 174.901 174.990 -0.058 0.000 1.250 328 C CA -0.824 58.182 59.018 -0.020 0.000 1.707 328 C CB 0.021 27.378 27.740 -0.637 0.000 2.272 328 C HN 0.490 nan 8.230 nan 0.000 0.506 329 I N 3.561 124.132 120.570 0.002 0.000 2.556 329 I HA 0.109 4.423 4.170 0.241 0.000 0.284 329 I C 0.937 177.031 176.117 -0.037 0.000 1.114 329 I CA 0.214 61.539 61.300 0.041 0.000 1.418 329 I CB 0.347 38.358 38.000 0.018 0.000 1.394 329 I HN 0.619 nan 8.210 nan 0.000 0.552 330 K N 7.546 127.999 120.400 0.089 0.000 2.511 330 K HA 0.045 4.509 4.320 0.241 0.000 0.280 330 K C -2.341 174.276 176.600 0.027 0.000 1.008 330 K CA -0.574 55.767 56.287 0.089 0.000 1.050 330 K CB 0.337 32.976 32.500 0.232 0.000 0.889 330 K HN 0.295 nan 8.250 nan 0.000 0.484 331 P HA 0.062 nan 4.420 nan 0.000 0.221 331 P C -0.218 177.106 177.300 0.040 0.000 1.152 331 P CA 0.773 63.858 63.100 -0.025 0.000 0.851 331 P CB 0.398 31.971 31.700 -0.212 0.000 0.833 332 M N -1.717 117.909 119.600 0.045 0.000 2.745 332 M HA 0.360 4.984 4.480 0.241 0.000 0.290 332 M C 0.098 176.437 176.300 0.064 0.000 1.262 332 M CA -0.601 54.765 55.300 0.109 0.000 0.795 332 M CB 1.778 34.479 32.600 0.169 0.000 1.758 332 M HN -0.321 nan 8.290 nan 0.000 0.461 333 N N -0.592 118.115 118.700 0.011 0.000 2.177 333 N HA 0.151 5.035 4.740 0.241 0.000 0.218 333 N C 0.819 176.066 175.510 -0.437 0.000 1.182 333 N CA 0.087 53.048 53.050 -0.148 0.000 0.882 333 N CB 0.361 38.749 38.487 -0.165 0.000 1.052 333 N HN 0.648 nan 8.380 nan 0.000 0.519 334 C N 2.180 121.245 119.300 -0.392 0.000 2.413 334 C HA -0.072 4.533 4.460 0.241 0.000 0.278 334 C C 0.424 175.162 174.990 -0.420 0.000 1.224 334 C CA 0.858 59.392 59.018 -0.806 0.000 1.732 334 C CB -1.684 25.863 27.740 -0.322 0.000 2.050 334 C HN 0.342 nan 8.230 nan 0.000 0.463 335 P HA -0.145 nan 4.420 nan 0.000 0.213 335 P C 1.740 178.951 177.300 -0.148 0.000 1.170 335 P CA 2.870 65.853 63.100 -0.195 0.000 0.902 335 P CB -0.523 30.987 31.700 -0.316 0.000 0.789 336 G N 0.209 108.933 108.800 -0.126 0.000 2.631 336 G HA2 -0.324 3.780 3.960 0.241 0.000 0.219 336 G HA3 -0.324 3.780 3.960 0.241 0.000 0.219 336 G C 1.481 176.441 174.900 0.099 0.000 1.214 336 G CA 1.503 46.586 45.100 -0.027 0.000 0.785 336 G HN 0.417 nan 8.290 nan 0.000 0.596 337 H N -0.520 118.528 119.070 -0.037 0.000 2.390 337 H HA -0.091 4.604 4.556 0.233 0.000 0.298 337 H C 2.746 178.141 175.328 0.112 0.000 1.106 337 H CA 0.694 56.779 56.048 0.062 0.000 1.297 337 H CB 0.027 29.850 29.762 0.102 0.000 1.375 337 H HN 0.247 nan 8.280 nan 0.000 0.509 338 V N 1.179 121.214 119.914 0.200 0.000 2.407 338 V HA -0.245 4.020 4.120 0.241 0.000 0.248 338 V C 2.303 178.445 176.094 0.079 0.000 1.055 338 V CA 1.432 63.816 62.300 0.140 0.000 1.049 338 V CB -0.284 31.595 31.823 0.093 0.000 0.662 338 V HN 0.438 nan 8.190 nan 0.000 0.455 339 Q N -0.193 119.626 119.800 0.033 0.000 2.002 339 Q HA -0.153 4.331 4.340 0.241 0.000 0.204 339 Q C 2.280 178.274 176.000 -0.011 0.000 0.988 339 Q CA 1.895 57.693 55.803 -0.009 0.000 0.843 339 Q CB -0.577 28.137 28.738 -0.040 0.000 0.908 339 Q HN 0.538 nan 8.270 nan 0.000 0.420 340 I N 0.238 120.811 120.570 0.006 0.000 2.315 340 I HA -0.273 4.041 4.170 0.241 0.000 0.251 340 I C 2.221 178.313 176.117 -0.043 0.000 1.125 340 I CA 1.097 62.385 61.300 -0.020 0.000 1.392 340 I CB -0.357 37.636 38.000 -0.010 0.000 1.065 340 I HN 0.071 nan 8.210 nan 0.000 0.424 341 F N 1.947 121.770 119.950 -0.212 0.000 2.234 341 F HA -0.153 4.516 4.527 0.238 0.000 0.299 341 F C 1.978 177.621 175.800 -0.263 0.000 1.087 341 F CA 1.657 59.439 58.000 -0.363 0.000 1.340 341 F CB -0.561 37.956 39.000 -0.806 0.000 1.031 341 F HN 0.067 nan 8.300 nan 0.000 0.500 342 N N -0.341 118.261 118.700 -0.162 0.000 2.512 342 N HA -0.111 4.773 4.740 0.241 0.000 0.183 342 N C -0.105 175.272 175.510 -0.222 0.000 1.073 342 N CA -0.075 52.858 53.050 -0.196 0.000 0.911 342 N CB -0.081 38.375 38.487 -0.051 0.000 0.964 342 N HN 0.177 nan 8.380 nan 0.000 0.447 343 Q N 1.146 120.821 119.800 -0.207 0.000 2.263 343 Q HA 0.216 4.700 4.340 0.241 0.000 0.270 343 Q C 0.745 176.618 176.000 -0.211 0.000 1.104 343 Q CA 0.455 56.156 55.803 -0.170 0.000 0.909 343 Q CB 0.208 28.865 28.738 -0.135 0.000 1.214 343 Q HN 0.396 nan 8.270 nan 0.000 0.400 344 G N 1.312 110.007 108.800 -0.175 0.000 2.712 344 G HA2 -0.204 3.900 3.960 0.241 0.000 0.683 344 G HA3 -0.204 3.900 3.960 0.241 0.000 0.683 344 G C -1.457 173.320 174.900 -0.205 0.000 1.320 344 G CA -0.825 44.171 45.100 -0.173 0.000 0.847 344 G HN 0.510 nan 8.290 nan 0.000 0.553 345 L N 0.713 121.837 121.223 -0.166 0.000 2.257 345 L HA 0.659 5.143 4.340 0.241 0.000 0.290 345 L C 0.203 176.968 176.870 -0.176 0.000 1.044 345 L CA -0.697 54.051 54.840 -0.153 0.000 0.810 345 L CB 0.855 42.853 42.059 -0.102 0.000 1.193 345 L HN 0.503 nan 8.230 nan 0.000 0.425 346 K N 3.292 123.570 120.400 -0.203 0.000 2.159 346 K HA 0.476 4.940 4.320 0.241 0.000 0.266 346 K C -0.142 176.449 176.600 -0.015 0.000 0.975 346 K CA -0.317 55.867 56.287 -0.172 0.000 0.865 346 K CB 1.659 33.963 32.500 -0.326 0.000 1.087 346 K HN 0.718 nan 8.250 nan 0.000 0.446 347 S N 1.217 116.887 115.700 -0.050 0.000 2.722 347 S HA 0.219 4.833 4.470 0.241 0.000 0.292 347 S C 1.361 175.967 174.600 0.011 0.000 1.135 347 S CA -0.566 57.593 58.200 -0.068 0.000 1.003 347 S CB 0.348 63.353 63.200 -0.325 0.000 1.067 347 S HN 0.611 nan 8.310 nan 0.000 0.546 348 Y N 0.375 120.851 120.300 0.294 0.000 2.207 348 Y HA 0.028 4.722 4.550 0.240 0.000 0.287 348 Y C 2.265 178.179 175.900 0.024 0.000 1.156 348 Y CA 1.500 59.709 58.100 0.183 0.000 1.182 348 Y CB -0.805 37.812 38.460 0.262 0.000 0.979 348 Y HN 0.673 nan 8.280 nan 0.000 0.521 349 R N 0.696 120.975 120.500 -0.368 0.000 2.341 349 R HA -0.120 4.364 4.340 0.241 0.000 0.213 349 R C 0.624 176.907 176.300 -0.028 0.000 1.082 349 R CA 1.111 57.173 56.100 -0.063 0.000 1.017 349 R CB -0.305 29.832 30.300 -0.271 0.000 0.860 349 R HN 0.491 nan 8.270 nan 0.000 0.473 350 D N -0.128 120.245 120.400 -0.046 0.000 2.340 350 D HA 0.030 4.815 4.640 0.241 0.000 0.220 350 D C 0.140 176.455 176.300 0.025 0.000 1.039 350 D CA 0.454 54.445 54.000 -0.016 0.000 0.866 350 D CB 0.382 41.166 40.800 -0.027 0.000 0.913 350 D HN 0.224 nan 8.370 nan 0.000 0.523 351 L N 2.122 123.353 121.223 0.014 0.000 2.334 351 L HA 0.356 4.840 4.340 0.241 0.000 0.275 351 L C -2.133 174.734 176.870 -0.006 0.000 1.036 351 L CA -1.925 52.907 54.840 -0.014 0.000 0.807 351 L CB 1.572 43.553 42.059 -0.129 0.000 1.231 351 L HN -0.252 nan 8.230 nan 0.000 0.438 352 P HA 0.067 nan 4.420 nan 0.000 0.276 352 P C -1.137 176.150 177.300 -0.022 0.000 1.230 352 P CA -0.356 62.718 63.100 -0.044 0.000 0.776 352 P CB 1.577 33.234 31.700 -0.071 0.000 0.888 353 L N 4.897 126.142 121.223 0.037 0.000 2.264 353 L HA 0.294 4.779 4.340 0.241 0.000 0.287 353 L C 0.286 177.182 176.870 0.043 0.000 1.039 353 L CA -0.601 54.302 54.840 0.106 0.000 0.829 353 L CB 0.169 42.409 42.059 0.301 0.000 1.211 353 L HN 0.419 nan 8.230 nan 0.000 0.427 354 R N 5.385 125.819 120.500 -0.111 0.000 2.287 354 R HA 0.336 4.820 4.340 0.241 0.000 0.327 354 R C -0.161 176.061 176.300 -0.130 0.000 1.109 354 R CA -0.007 55.906 56.100 -0.313 0.000 1.013 354 R CB 0.888 30.665 30.300 -0.872 0.000 1.126 354 R HN 0.556 nan 8.270 nan 0.000 0.503 355 M N 2.969 122.596 119.600 0.045 0.000 2.066 355 M HA 0.463 5.087 4.480 0.241 0.000 0.340 355 M C -0.995 175.412 176.300 0.177 0.000 1.053 355 M CA -0.316 55.043 55.300 0.099 0.000 0.983 355 M CB 1.103 33.771 32.600 0.114 0.000 1.520 355 M HN 0.643 nan 8.290 nan 0.000 0.428 356 A N 4.381 127.333 122.820 0.220 0.000 2.309 356 A HA 0.885 5.349 4.320 0.241 0.000 0.317 356 A C -1.000 176.722 177.584 0.230 0.000 1.134 356 A CA -0.471 51.745 52.037 0.298 0.000 0.866 356 A CB 1.588 20.770 19.000 0.304 0.000 1.329 356 A HN 0.833 nan 8.150 nan 0.000 0.477 357 E N -0.269 120.148 120.200 0.362 0.000 2.431 357 E HA 0.295 4.789 4.350 0.241 0.000 0.287 357 E C -1.938 174.990 176.600 0.547 0.000 1.032 357 E CA -0.537 56.084 56.400 0.367 0.000 0.839 357 E CB 0.777 30.728 29.700 0.418 0.000 1.218 357 E HN 0.382 nan 8.360 nan 0.000 0.424 358 F N 1.991 121.999 119.950 0.097 0.000 2.640 358 F HA 0.307 4.965 4.527 0.217 0.000 0.354 358 F C 1.035 176.909 175.800 0.123 0.000 1.213 358 F CA -0.320 57.739 58.000 0.099 0.000 1.314 358 F CB 0.412 39.474 39.000 0.103 0.000 1.679 358 F HN 0.480 nan 8.300 nan 0.000 0.622 359 G N 0.775 109.748 108.800 0.289 0.000 2.346 359 G HA2 0.112 4.216 3.960 0.241 0.000 0.275 359 G HA3 0.112 4.216 3.960 0.241 0.000 0.275 359 G C 0.313 175.288 174.900 0.125 0.000 1.190 359 G CA -0.262 44.954 45.100 0.192 0.000 1.015 359 G HN 0.412 nan 8.290 nan 0.000 0.441 360 S N 1.762 117.531 115.700 0.115 0.000 2.455 360 S HA 0.305 4.919 4.470 0.241 0.000 0.278 360 S C 0.555 175.109 174.600 -0.077 0.000 1.216 360 S CA -0.657 57.570 58.200 0.046 0.000 1.055 360 S CB -0.467 62.821 63.200 0.146 0.000 0.939 360 S HN 0.616 nan 8.310 nan 0.000 0.494 361 C N 5.159 124.202 119.300 -0.429 0.000 2.401 361 C HA 0.672 5.277 4.460 0.241 0.000 0.356 361 C C -0.247 174.164 174.990 -0.965 0.000 1.192 361 C CA -0.832 57.840 59.018 -0.577 0.000 2.028 361 C CB 0.921 28.248 27.740 -0.688 0.000 2.344 361 C HN 0.832 nan 8.230 nan 0.000 0.525 362 H N 0.782 119.701 119.070 -0.251 0.000 2.856 362 H HA 0.519 5.181 4.556 0.177 0.000 0.355 362 H C -0.931 174.535 175.328 0.229 0.000 1.079 362 H CA -0.434 55.596 56.048 -0.029 0.000 1.240 362 H CB 1.761 31.506 29.762 -0.028 0.000 1.701 362 H HN 0.588 nan 8.280 nan 0.000 0.527 363 R N 1.498 122.275 120.500 0.462 0.000 2.604 363 R HA 0.132 4.616 4.340 0.241 0.000 0.281 363 R C -0.475 176.075 176.300 0.415 0.000 1.020 363 R CA -0.871 55.501 56.100 0.452 0.000 0.899 363 R CB 1.915 32.493 30.300 0.462 0.000 1.205 363 R HN 0.392 nan 8.270 nan 0.000 0.450 364 N N 2.200 120.918 118.700 0.029 0.000 2.895 364 N HA -0.006 4.878 4.740 0.241 0.000 0.277 364 N C -0.792 174.722 175.510 0.007 0.000 1.185 364 N CA 0.119 53.049 53.050 -0.201 0.000 1.106 364 N CB 0.455 38.535 38.487 -0.678 0.000 1.422 364 N HN 0.336 nan 8.380 nan 0.000 0.521 365 E N 2.046 122.326 120.200 0.134 0.000 2.338 365 E HA 0.196 4.690 4.350 0.241 0.000 0.272 365 E C -2.227 174.423 176.600 0.083 0.000 1.029 365 E CA -2.014 54.456 56.400 0.116 0.000 0.872 365 E CB 0.362 30.160 29.700 0.163 0.000 1.015 365 E HN 0.414 nan 8.360 nan 0.000 0.417 366 P HA -0.035 nan 4.420 nan 0.000 0.261 366 P C 0.560 177.899 177.300 0.065 0.000 1.183 366 P CA 0.417 63.541 63.100 0.040 0.000 0.761 366 P CB 0.500 32.213 31.700 0.022 0.000 0.785 367 S N 3.417 119.157 115.700 0.065 0.000 2.429 367 S HA -0.290 4.325 4.470 0.241 0.000 0.251 367 S C 2.169 176.816 174.600 0.079 0.000 1.104 367 S CA 2.100 60.346 58.200 0.077 0.000 1.130 367 S CB -1.373 61.865 63.200 0.064 0.000 1.000 367 S HN 0.745 nan 8.310 nan 0.000 0.449 368 G N 1.365 110.202 108.800 0.061 0.000 2.446 368 G HA2 -0.225 3.879 3.960 0.241 0.000 0.217 368 G HA3 -0.225 3.879 3.960 0.241 0.000 0.217 368 G C 1.528 176.474 174.900 0.077 0.000 1.168 368 G CA 1.364 46.499 45.100 0.059 0.000 0.771 368 G HN 0.735 nan 8.290 nan 0.000 0.551 369 S N 0.082 115.830 115.700 0.079 0.000 2.595 369 S HA 0.218 4.833 4.470 0.241 0.000 0.235 369 S C 1.012 175.712 174.600 0.166 0.000 0.974 369 S CA -0.182 58.080 58.200 0.103 0.000 0.942 369 S CB -0.404 62.847 63.200 0.086 0.000 0.766 369 S HN 0.241 nan 8.310 nan 0.000 0.536 370 L N 1.613 122.935 121.223 0.165 0.000 2.464 370 L HA 0.450 4.934 4.340 0.241 0.000 0.264 370 L C 0.181 177.223 176.870 0.288 0.000 1.199 370 L CA -0.195 54.764 54.840 0.198 0.000 0.818 370 L CB 0.239 42.393 42.059 0.159 0.000 1.102 370 L HN 0.406 nan 8.230 nan 0.000 0.473 371 H N 0.616 119.777 119.070 0.151 0.000 3.184 371 H HA 0.346 5.047 4.556 0.241 0.000 0.317 371 H C 0.160 175.579 175.328 0.152 0.000 1.065 371 H CA 0.106 56.259 56.048 0.176 0.000 1.462 371 H CB 0.848 30.785 29.762 0.293 0.000 2.037 371 H HN 0.712 nan 8.280 nan 0.000 0.431 372 G N 2.835 111.510 108.800 -0.207 0.000 2.627 372 G HA2 -0.354 3.750 3.960 0.241 0.000 0.400 372 G HA3 -0.354 3.750 3.960 0.241 0.000 0.400 372 G C 0.913 175.805 174.900 -0.013 0.000 1.334 372 G CA 0.945 46.024 45.100 -0.035 0.000 0.960 372 G HN 0.694 nan 8.290 nan 0.000 0.533 373 L N 0.738 121.942 121.223 -0.031 0.000 2.591 373 L HA 0.185 4.670 4.340 0.241 0.000 0.228 373 L C 2.884 179.574 176.870 -0.300 0.000 1.133 373 L CA 0.127 54.830 54.840 -0.228 0.000 0.880 373 L CB -0.333 41.543 42.059 -0.305 0.000 1.033 373 L HN 0.390 nan 8.230 nan 0.000 0.450 374 M N -0.301 119.065 119.600 -0.391 0.000 2.193 374 M HA 0.005 4.629 4.480 0.241 0.000 0.265 374 M C 1.018 177.009 176.300 -0.516 0.000 1.071 374 M CA 1.139 56.016 55.300 -0.705 0.000 1.140 374 M CB -0.423 31.462 32.600 -1.192 0.000 1.369 374 M HN 0.103 nan 8.290 nan 0.000 0.423 375 R N 1.355 121.756 120.500 -0.165 0.000 2.521 375 R HA 0.500 4.984 4.340 0.241 0.000 0.295 375 R C -1.373 174.972 176.300 0.074 0.000 1.183 375 R CA -0.251 55.859 56.100 0.018 0.000 0.957 375 R CB 1.344 31.785 30.300 0.237 0.000 1.171 375 R HN 0.068 nan 8.270 nan 0.000 0.494 376 V N 0.601 120.563 119.914 0.079 0.000 3.126 376 V HA 0.564 4.828 4.120 0.241 0.000 0.314 376 V C 0.800 177.054 176.094 0.267 0.000 1.138 376 V CA -1.061 61.333 62.300 0.156 0.000 1.034 376 V CB 2.247 34.154 31.823 0.139 0.000 1.075 376 V HN 0.627 nan 8.190 nan 0.000 0.442 377 R N 1.109 121.764 120.500 0.259 0.000 2.127 377 R HA 0.239 4.723 4.340 0.241 0.000 0.217 377 R C 0.893 177.346 176.300 0.255 0.000 1.074 377 R CA 1.095 57.389 56.100 0.323 0.000 0.991 377 R CB 0.252 30.749 30.300 0.328 0.000 0.895 377 R HN 0.945 nan 8.270 nan 0.000 0.450 378 G N 1.613 110.494 108.800 0.136 0.000 2.728 378 G HA2 0.477 4.581 3.960 0.241 0.000 0.296 378 G HA3 0.477 4.581 3.960 0.241 0.000 0.296 378 G C -0.625 174.240 174.900 -0.059 0.000 1.401 378 G CA -0.472 44.490 45.100 -0.230 0.000 1.007 378 G HN 0.075 nan 8.290 nan 0.000 0.527 379 F N -0.153 119.717 119.950 -0.133 0.000 2.782 379 F HA 0.890 5.583 4.527 0.277 0.000 0.366 379 F C -0.181 175.654 175.800 0.058 0.000 1.171 379 F CA -1.601 56.416 58.000 0.027 0.000 1.064 379 F CB 1.400 40.417 39.000 0.028 0.000 1.449 379 F HN 0.128 nan 8.300 nan 0.000 0.520 380 T N 1.147 115.918 114.554 0.362 0.000 3.068 380 T HA 0.279 4.774 4.350 0.241 0.000 0.364 380 T C -0.669 174.162 174.700 0.219 0.000 1.161 380 T CA -0.578 61.673 62.100 0.251 0.000 1.155 380 T CB 0.569 69.665 68.868 0.380 0.000 1.060 380 T HN 0.539 nan 8.240 nan 0.000 0.513 381 Q N 2.103 122.054 119.800 0.252 0.000 2.474 381 Q HA 0.092 4.576 4.340 0.241 0.000 0.256 381 Q C 0.580 176.571 176.000 -0.014 0.000 1.048 381 Q CA 0.007 55.905 55.803 0.160 0.000 0.922 381 Q CB 0.677 29.543 28.738 0.213 0.000 1.288 381 Q HN 0.687 nan 8.270 nan 0.000 0.484 382 D N 0.731 121.046 120.400 -0.140 0.000 2.643 382 D HA -0.011 4.774 4.640 0.241 0.000 0.244 382 D C -0.433 175.776 176.300 -0.152 0.000 1.257 382 D CA -0.170 53.625 54.000 -0.343 0.000 0.831 382 D CB 0.155 40.639 40.800 -0.528 0.000 1.043 382 D HN 0.506 nan 8.370 nan 0.000 0.488 383 D N 0.846 121.236 120.400 -0.017 0.000 2.376 383 D HA 0.465 5.250 4.640 0.241 0.000 0.268 383 D C -0.087 176.257 176.300 0.074 0.000 1.252 383 D CA -0.585 53.405 54.000 -0.017 0.000 1.041 383 D CB 1.296 42.068 40.800 -0.047 0.000 1.109 383 D HN 0.206 nan 8.370 nan 0.000 0.552 384 A N -1.490 121.320 122.820 -0.017 0.000 2.566 384 A HA 0.550 5.014 4.320 0.241 0.000 0.290 384 A C -1.795 175.656 177.584 -0.221 0.000 1.071 384 A CA -0.832 51.299 52.037 0.156 0.000 0.658 384 A CB 1.074 20.243 19.000 0.281 0.000 1.285 384 A HN 0.709 nan 8.150 nan 0.000 0.427 385 H N -0.765 118.336 119.070 0.052 0.000 2.806 385 H HA 0.687 5.385 4.556 0.236 0.000 0.367 385 H C -0.940 174.121 175.328 -0.445 0.000 1.136 385 H CA -0.308 55.560 56.048 -0.299 0.000 1.178 385 H CB 1.619 31.098 29.762 -0.471 0.000 1.718 385 H HN 0.570 nan 8.280 nan 0.000 0.540 386 I N 3.195 123.484 120.570 -0.468 0.000 2.404 386 I HA 0.254 4.568 4.170 0.241 0.000 0.293 386 I C -0.818 174.909 176.117 -0.649 0.000 0.992 386 I CA -0.586 60.454 61.300 -0.432 0.000 1.149 386 I CB 0.996 38.843 38.000 -0.255 0.000 1.315 386 I HN 0.370 nan 8.210 nan 0.000 0.446 387 F N 5.611 125.437 119.950 -0.206 0.000 2.436 387 F HA 0.573 5.242 4.527 0.237 0.000 0.340 387 F C 0.314 175.984 175.800 -0.216 0.000 1.113 387 F CA -0.530 57.294 58.000 -0.294 0.000 1.022 387 F CB 1.490 40.155 39.000 -0.558 0.000 1.128 387 F HN 0.539 nan 8.300 nan 0.000 0.466 388 C N -0.226 119.034 119.300 -0.067 0.000 3.275 388 C HA 0.752 5.356 4.460 0.241 0.000 0.340 388 C C 0.015 174.956 174.990 -0.082 0.000 1.366 388 C CA -0.852 58.103 59.018 -0.104 0.000 1.227 388 C CB 0.943 28.632 27.740 -0.086 0.000 1.512 388 C HN 1.034 nan 8.230 nan 0.000 0.461 389 T N -1.066 113.430 114.554 -0.095 0.000 2.754 389 T HA 0.377 4.872 4.350 0.241 0.000 0.286 389 T C 0.876 175.615 174.700 0.064 0.000 0.997 389 T CA 0.656 62.774 62.100 0.031 0.000 0.982 389 T CB 0.599 69.492 68.868 0.041 0.000 1.027 389 T HN 0.970 nan 8.240 nan 0.000 0.529 390 E N -0.170 120.098 120.200 0.113 0.000 2.442 390 E HA -0.020 4.474 4.350 0.241 0.000 0.195 390 E C 1.222 177.864 176.600 0.069 0.000 1.030 390 E CA 0.321 56.787 56.400 0.111 0.000 0.869 390 E CB -0.086 29.716 29.700 0.170 0.000 0.857 390 E HN 0.704 nan 8.360 nan 0.000 0.505 391 E N 1.514 121.744 120.200 0.050 0.000 2.274 391 E HA -0.092 4.403 4.350 0.241 0.000 0.194 391 E C 1.773 178.381 176.600 0.014 0.000 0.996 391 E CA 0.850 57.268 56.400 0.030 0.000 0.840 391 E CB -0.041 29.671 29.700 0.019 0.000 0.772 391 E HN 0.401 nan 8.360 nan 0.000 0.491 392 Q N -0.117 119.688 119.800 0.007 0.000 2.389 392 Q HA 0.074 4.559 4.340 0.241 0.000 0.204 392 Q C 1.971 177.961 176.000 -0.016 0.000 0.944 392 Q CA 0.340 56.135 55.803 -0.013 0.000 0.908 392 Q CB 0.095 28.815 28.738 -0.031 0.000 1.002 392 Q HN 0.348 nan 8.270 nan 0.000 0.493 393 I N 1.154 121.723 120.570 -0.002 0.000 2.145 393 I HA -0.374 3.940 4.170 0.241 0.000 0.244 393 I C 2.636 178.744 176.117 -0.014 0.000 1.075 393 I CA 1.530 62.821 61.300 -0.015 0.000 1.332 393 I CB -0.355 37.651 38.000 0.010 0.000 1.033 393 I HN 0.237 nan 8.210 nan 0.000 0.410 394 R N 1.513 122.014 120.500 0.002 0.000 2.151 394 R HA -0.231 4.253 4.340 0.241 0.000 0.220 394 R C 1.933 178.232 176.300 -0.002 0.000 1.120 394 R CA 2.714 58.817 56.100 0.005 0.000 0.882 394 R CB -0.452 29.855 30.300 0.013 0.000 0.806 394 R HN 0.239 nan 8.270 nan 0.000 0.440 395 D N 0.091 120.487 120.400 -0.007 0.000 2.200 395 D HA -0.233 4.552 4.640 0.241 0.000 0.192 395 D C 1.834 178.123 176.300 -0.019 0.000 1.008 395 D CA 1.722 55.712 54.000 -0.016 0.000 0.872 395 D CB -0.304 40.479 40.800 -0.028 0.000 0.923 395 D HN 0.356 nan 8.370 nan 0.000 0.447 396 E N 0.043 120.228 120.200 -0.025 0.000 2.051 396 E HA -0.108 4.386 4.350 0.241 0.000 0.192 396 E C 2.156 178.750 176.600 -0.011 0.000 0.991 396 E CA 0.441 56.824 56.400 -0.029 0.000 0.799 396 E CB -0.308 29.360 29.700 -0.054 0.000 0.748 396 E HN 0.176 nan 8.360 nan 0.000 0.449 397 V N 1.280 121.185 119.914 -0.015 0.000 2.358 397 V HA -0.252 4.012 4.120 0.241 0.000 0.246 397 V C 1.706 177.813 176.094 0.023 0.000 1.047 397 V CA 1.862 64.157 62.300 -0.007 0.000 1.035 397 V CB -0.676 31.137 31.823 -0.017 0.000 0.658 397 V HN 0.248 nan 8.190 nan 0.000 0.452 398 N N 1.309 120.026 118.700 0.028 0.000 2.043 398 N HA -0.148 4.737 4.740 0.241 0.000 0.193 398 N C 1.945 177.494 175.510 0.065 0.000 1.037 398 N CA 1.753 54.833 53.050 0.050 0.000 0.851 398 N CB -1.050 37.459 38.487 0.036 0.000 1.027 398 N HN 0.461 nan 8.380 nan 0.000 0.422 399 G N 0.166 108.997 108.800 0.052 0.000 2.503 399 G HA2 -0.311 3.794 3.960 0.241 0.000 0.221 399 G HA3 -0.311 3.794 3.960 0.241 0.000 0.221 399 G C 1.717 176.738 174.900 0.202 0.000 1.131 399 G CA 1.220 46.385 45.100 0.108 0.000 0.756 399 G HN 0.390 nan 8.290 nan 0.000 0.572 400 C N 0.429 119.790 119.300 0.102 0.000 2.473 400 C HA 0.030 4.634 4.460 0.241 0.000 0.279 400 C C 2.777 177.720 174.990 -0.078 0.000 1.250 400 C CA 0.437 59.466 59.018 0.018 0.000 1.713 400 C CB -0.845 26.884 27.740 -0.019 0.000 2.066 400 C HN 0.419 nan 8.230 nan 0.000 0.474 401 I N 1.353 121.905 120.570 -0.029 0.000 2.074 401 I HA -0.281 4.034 4.170 0.241 0.000 0.238 401 I C 2.556 178.658 176.117 -0.025 0.000 1.037 401 I CA 1.955 63.240 61.300 -0.026 0.000 1.301 401 I CB -1.685 36.422 38.000 0.178 0.000 1.016 401 I HN 0.423 nan 8.210 nan 0.000 0.400 402 R N 0.197 120.770 120.500 0.120 0.000 2.119 402 R HA -0.232 4.253 4.340 0.241 0.000 0.246 402 R C 2.263 178.624 176.300 0.102 0.000 1.146 402 R CA 1.427 57.631 56.100 0.173 0.000 0.962 402 R CB -0.672 29.728 30.300 0.167 0.000 0.863 402 R HN 0.252 nan 8.270 nan 0.000 0.442 403 L N 0.493 121.736 121.223 0.033 0.000 2.083 403 L HA -0.146 4.339 4.340 0.241 0.000 0.209 403 L C 2.052 178.767 176.870 -0.259 0.000 1.083 403 L CA 1.496 56.269 54.840 -0.112 0.000 0.752 403 L CB -0.188 41.752 42.059 -0.198 0.000 0.899 403 L HN -0.031 nan 8.230 nan 0.000 0.433 404 V N -1.438 118.195 119.914 -0.468 0.000 2.343 404 V HA -0.316 3.948 4.120 0.241 0.000 0.247 404 V C 2.218 177.821 176.094 -0.819 0.000 1.051 404 V CA 1.813 63.576 62.300 -0.896 0.000 1.036 404 V CB -1.081 29.817 31.823 -1.542 0.000 0.654 404 V HN 0.345 nan 8.190 nan 0.000 0.451 405 Y N 1.167 121.283 120.300 -0.307 0.000 2.114 405 Y HA -0.156 4.539 4.550 0.243 0.000 0.284 405 Y C 2.542 178.469 175.900 0.045 0.000 1.119 405 Y CA 1.477 59.538 58.100 -0.064 0.000 1.108 405 Y CB -0.998 37.480 38.460 0.030 0.000 0.995 405 Y HN 0.428 nan 8.280 nan 0.000 0.491 406 D N -0.381 120.142 120.400 0.205 0.000 2.280 406 D HA -0.243 4.542 4.640 0.241 0.000 0.206 406 D C 2.007 178.420 176.300 0.188 0.000 0.988 406 D CA 1.553 55.655 54.000 0.170 0.000 0.886 406 D CB -0.234 40.643 40.800 0.128 0.000 0.914 406 D HN 0.376 nan 8.370 nan 0.000 0.473 407 M N -1.533 118.166 119.600 0.165 0.000 2.429 407 M HA -0.034 4.590 4.480 0.241 0.000 0.265 407 M C 1.300 177.859 176.300 0.432 0.000 1.120 407 M CA 0.407 55.898 55.300 0.318 0.000 1.173 407 M CB 0.064 32.767 32.600 0.172 0.000 1.343 407 M HN -0.002 nan 8.290 nan 0.000 0.464 408 Y N 0.548 120.914 120.300 0.109 0.000 2.165 408 Y HA -0.225 4.468 4.550 0.238 0.000 0.286 408 Y C 2.985 178.905 175.900 0.032 0.000 1.155 408 Y CA 1.462 59.596 58.100 0.057 0.000 1.164 408 Y CB -1.541 37.098 38.460 0.299 0.000 0.978 408 Y HN 0.432 nan 8.280 nan 0.000 0.513 409 S N -1.244 114.662 115.700 0.343 0.000 2.423 409 S HA -0.248 4.367 4.470 0.241 0.000 0.238 409 S C 1.920 176.658 174.600 0.229 0.000 1.028 409 S CA 1.884 60.235 58.200 0.253 0.000 1.000 409 S CB -1.136 62.203 63.200 0.232 0.000 0.797 409 S HN 0.465 nan 8.310 nan 0.000 0.487 410 T N 1.143 115.901 114.554 0.340 0.000 2.881 410 T HA 0.074 4.568 4.350 0.241 0.000 0.270 410 T C 0.700 175.561 174.700 0.268 0.000 1.068 410 T CA 1.216 63.496 62.100 0.300 0.000 1.131 410 T CB -0.405 68.643 68.868 0.299 0.000 0.871 410 T HN 0.561 nan 8.240 nan 0.000 0.479 411 F N 0.304 120.148 119.950 -0.176 0.000 2.695 411 F HA 0.429 5.099 4.527 0.238 0.000 0.303 411 F C 1.711 177.367 175.800 -0.241 0.000 1.091 411 F CA -1.086 56.776 58.000 -0.229 0.000 1.300 411 F CB -0.658 37.891 39.000 -0.752 0.000 1.071 411 F HN 0.155 nan 8.300 nan 0.000 0.578 412 G N 1.275 110.079 108.800 0.007 0.000 2.370 412 G HA2 -0.291 3.813 3.960 0.241 0.000 0.295 412 G HA3 -0.291 3.813 3.960 0.241 0.000 0.295 412 G C -0.340 174.634 174.900 0.124 0.000 1.045 412 G CA -0.458 44.682 45.100 0.067 0.000 1.199 412 G HN 0.051 nan 8.290 nan 0.000 0.513 413 F N 0.108 120.178 119.950 0.199 0.000 2.396 413 F HA 0.447 5.117 4.527 0.238 0.000 0.343 413 F C 1.425 177.309 175.800 0.139 0.000 1.104 413 F CA -1.418 56.662 58.000 0.133 0.000 1.161 413 F CB 1.176 40.245 39.000 0.114 0.000 1.146 413 F HN 0.213 nan 8.300 nan 0.000 0.522 414 E N 1.483 121.865 120.200 0.304 0.000 2.110 414 E HA -0.026 4.468 4.350 0.241 0.000 0.193 414 E C 0.354 177.058 176.600 0.175 0.000 0.950 414 E CA 0.376 56.888 56.400 0.187 0.000 0.840 414 E CB 0.009 29.770 29.700 0.101 0.000 0.809 414 E HN 0.381 nan 8.360 nan 0.000 0.465 415 K N 1.448 121.929 120.400 0.134 0.000 2.273 415 K HA 0.284 4.748 4.320 0.241 0.000 0.287 415 K C -0.651 176.083 176.600 0.223 0.000 1.089 415 K CA 0.060 56.411 56.287 0.107 0.000 0.909 415 K CB 0.095 32.585 32.500 -0.016 0.000 1.123 415 K HN -0.029 nan 8.250 nan 0.000 0.473 416 I N 5.883 126.619 120.570 0.277 0.000 2.641 416 I HA 0.076 4.390 4.170 0.241 0.000 0.275 416 I C -0.922 175.388 176.117 0.322 0.000 1.129 416 I CA -0.877 60.648 61.300 0.376 0.000 1.094 416 I CB 1.693 40.016 38.000 0.537 0.000 1.232 416 I HN 0.299 nan 8.210 nan 0.000 0.503 417 V N 6.998 127.093 119.914 0.301 0.000 2.427 417 V HA 0.580 4.844 4.120 0.241 0.000 0.286 417 V C -0.313 175.839 176.094 0.096 0.000 1.034 417 V CA -0.130 62.295 62.300 0.208 0.000 0.893 417 V CB 1.939 33.901 31.823 0.232 0.000 0.982 417 V HN 0.273 nan 8.190 nan 0.000 0.452 418 V N 7.187 127.115 119.914 0.023 0.000 2.644 418 V HA 0.629 4.894 4.120 0.241 0.000 0.295 418 V C 0.168 176.273 176.094 0.018 0.000 1.053 418 V CA -0.619 61.601 62.300 -0.134 0.000 0.987 418 V CB 1.535 33.229 31.823 -0.215 0.000 1.006 418 V HN 0.969 nan 8.190 nan 0.000 0.472 419 K N 3.403 123.773 120.400 -0.050 0.000 2.477 419 K HA 0.607 5.071 4.320 0.241 0.000 0.255 419 K C -1.437 175.156 176.600 -0.011 0.000 0.952 419 K CA -0.884 55.440 56.287 0.061 0.000 0.826 419 K CB 2.799 35.322 32.500 0.038 0.000 1.331 419 K HN 0.421 nan 8.250 nan 0.000 0.437 420 L N 1.701 122.979 121.223 0.092 0.000 2.556 420 L HA 0.234 4.718 4.340 0.241 0.000 0.243 420 L C -0.957 175.854 176.870 -0.098 0.000 1.331 420 L CA -0.166 54.633 54.840 -0.068 0.000 0.927 420 L CB 0.626 42.604 42.059 -0.134 0.000 1.219 420 L HN 0.523 nan 8.230 nan 0.000 0.490 421 S N 1.133 116.797 115.700 -0.059 0.000 2.626 421 S HA 0.254 4.868 4.470 0.241 0.000 0.303 421 S C 0.694 175.258 174.600 -0.060 0.000 1.256 421 S CA 0.493 58.666 58.200 -0.046 0.000 1.069 421 S CB -0.223 62.957 63.200 -0.034 0.000 0.807 421 S HN 0.736 nan 8.310 nan 0.000 0.500 422 T N 0.388 114.901 114.554 -0.068 0.000 2.952 422 T HA 0.498 4.992 4.350 0.241 0.000 0.286 422 T C 0.043 174.678 174.700 -0.108 0.000 1.024 422 T CA -1.436 60.631 62.100 -0.056 0.000 1.029 422 T CB 0.673 69.471 68.868 -0.117 0.000 1.094 422 T HN 0.666 nan 8.240 nan 0.000 0.515 423 R N 0.968 121.311 120.500 -0.261 0.000 3.752 423 R HA -0.073 4.412 4.340 0.241 0.000 0.227 423 R C -2.538 173.437 176.300 -0.542 0.000 0.592 423 R CA -0.379 55.130 56.100 -0.984 0.000 0.981 423 R CB -1.354 28.175 30.300 -1.284 0.000 0.973 423 R HN 0.522 nan 8.270 nan 0.000 0.330 424 P HA 0.044 nan 4.420 nan 0.000 0.286 424 P C 0.439 177.620 177.300 -0.197 0.000 1.293 424 P CA -0.258 62.725 63.100 -0.194 0.000 0.770 424 P CB 0.678 32.334 31.700 -0.072 0.000 1.206 425 E N 0.829 120.962 120.200 -0.113 0.000 2.013 425 E HA -0.175 4.320 4.350 0.241 0.000 0.202 425 E C 0.385 176.937 176.600 -0.080 0.000 1.018 425 E CA 1.789 58.133 56.400 -0.094 0.000 0.834 425 E CB -0.577 29.084 29.700 -0.064 0.000 0.770 425 E HN 0.332 nan 8.360 nan 0.000 0.459 426 K N 2.089 122.469 120.400 -0.033 0.000 2.184 426 K HA 0.162 4.626 4.320 0.241 0.000 0.259 426 K C 0.061 176.722 176.600 0.102 0.000 1.119 426 K CA -0.398 55.892 56.287 0.006 0.000 0.991 426 K CB 0.655 33.148 32.500 -0.012 0.000 1.522 426 K HN 0.186 nan 8.250 nan 0.000 0.405 427 R N 2.352 122.909 120.500 0.094 0.000 2.730 427 R HA 0.439 4.923 4.340 0.241 0.000 0.228 427 R C 0.901 177.431 176.300 0.383 0.000 1.312 427 R CA -0.615 55.673 56.100 0.313 0.000 1.093 427 R CB 0.160 30.520 30.300 0.098 0.000 1.583 427 R HN 0.564 nan 8.270 nan 0.000 0.535 428 I N -4.128 116.788 120.570 0.577 0.000 4.442 428 I HA 0.453 4.768 4.170 0.241 0.000 0.331 428 I C 0.082 176.440 176.117 0.402 0.000 1.364 428 I CA -0.499 61.059 61.300 0.430 0.000 1.207 428 I CB 1.203 39.474 38.000 0.451 0.000 1.298 428 I HN 0.543 nan 8.210 nan 0.000 0.463 429 G N 1.384 110.521 108.800 0.563 0.000 2.489 429 G HA2 0.523 4.627 3.960 0.241 0.000 0.327 429 G HA3 0.523 4.627 3.960 0.241 0.000 0.327 429 G C -0.386 174.772 174.900 0.431 0.000 1.189 429 G CA -0.251 45.096 45.100 0.412 0.000 0.962 429 G HN 0.325 nan 8.290 nan 0.000 0.486 430 S N -0.021 115.843 115.700 0.274 0.000 2.572 430 S HA 0.080 4.694 4.470 0.241 0.000 0.279 430 S C 0.637 175.407 174.600 0.282 0.000 1.341 430 S CA 0.299 58.627 58.200 0.214 0.000 1.043 430 S CB 1.150 64.424 63.200 0.123 0.000 0.887 430 S HN 0.519 nan 8.310 nan 0.000 0.516 431 D N 1.690 122.206 120.400 0.193 0.000 2.126 431 D HA -0.206 4.579 4.640 0.241 0.000 0.190 431 D C 1.843 178.260 176.300 0.195 0.000 1.001 431 D CA 1.987 56.095 54.000 0.180 0.000 0.841 431 D CB -0.407 40.442 40.800 0.082 0.000 0.949 431 D HN 0.927 nan 8.370 nan 0.000 0.446 432 E N 0.695 120.968 120.200 0.121 0.000 2.136 432 E HA -0.287 4.208 4.350 0.241 0.000 0.202 432 E C 1.781 178.422 176.600 0.068 0.000 1.019 432 E CA 1.538 57.984 56.400 0.077 0.000 0.819 432 E CB -0.431 29.292 29.700 0.039 0.000 0.739 432 E HN 0.378 nan 8.360 nan 0.000 0.458 433 M N -1.263 118.390 119.600 0.087 0.000 2.098 433 M HA -0.024 4.600 4.480 0.241 0.000 0.262 433 M C 2.026 178.411 176.300 0.141 0.000 1.072 433 M CA 1.766 57.068 55.300 0.003 0.000 1.133 433 M CB -0.554 32.053 32.600 0.011 0.000 1.344 433 M HN 0.155 nan 8.290 nan 0.000 0.414 434 W N 1.412 122.775 121.300 0.105 0.000 2.325 434 W HA -0.213 4.591 4.660 0.240 0.000 0.299 434 W C 1.872 178.442 176.519 0.084 0.000 1.215 434 W CA 1.356 58.767 57.345 0.110 0.000 1.244 434 W CB -0.666 28.833 29.460 0.066 0.000 1.140 434 W HN 0.273 nan 8.180 nan 0.000 0.523 435 D N -0.565 120.009 120.400 0.291 0.000 2.120 435 D HA -0.240 4.545 4.640 0.241 0.000 0.191 435 D C 2.089 178.484 176.300 0.159 0.000 0.994 435 D CA 1.808 55.918 54.000 0.183 0.000 0.838 435 D CB -0.771 40.103 40.800 0.123 0.000 0.976 435 D HN -0.026 nan 8.370 nan 0.000 0.447 436 R N 0.483 121.058 120.500 0.124 0.000 2.115 436 R HA -0.254 4.230 4.340 0.241 0.000 0.239 436 R C 2.154 178.584 176.300 0.217 0.000 1.133 436 R CA 1.979 58.154 56.100 0.126 0.000 0.935 436 R CB -0.524 29.796 30.300 0.032 0.000 0.853 436 R HN 0.185 nan 8.270 nan 0.000 0.433 437 A N 1.020 124.036 122.820 0.328 0.000 1.884 437 A HA -0.268 4.196 4.320 0.241 0.000 0.219 437 A C 2.008 179.635 177.584 0.071 0.000 1.197 437 A CA 2.110 54.287 52.037 0.234 0.000 0.637 437 A CB -0.678 18.360 19.000 0.064 0.000 0.827 437 A HN 0.623 nan 8.150 nan 0.000 0.450 438 E N -0.457 119.808 120.200 0.109 0.000 2.031 438 E HA -0.098 4.396 4.350 0.241 0.000 0.193 438 E C 2.440 179.066 176.600 0.043 0.000 0.994 438 E CA 0.867 57.303 56.400 0.059 0.000 0.800 438 E CB -0.397 29.363 29.700 0.100 0.000 0.752 438 E HN 0.617 nan 8.360 nan 0.000 0.447 439 A N 2.395 125.269 122.820 0.090 0.000 1.852 439 A HA -0.330 4.134 4.320 0.241 0.000 0.217 439 A C 1.869 179.499 177.584 0.077 0.000 1.215 439 A CA 2.239 54.335 52.037 0.099 0.000 0.641 439 A CB -1.004 18.058 19.000 0.103 0.000 0.838 439 A HN 0.188 nan 8.150 nan 0.000 0.450 440 D N -0.313 120.133 120.400 0.076 0.000 2.268 440 D HA -0.233 4.552 4.640 0.241 0.000 0.189 440 D C 1.963 178.271 176.300 0.013 0.000 1.010 440 D CA 1.906 55.938 54.000 0.054 0.000 0.862 440 D CB -0.491 40.348 40.800 0.065 0.000 0.943 440 D HN 0.460 nan 8.370 nan 0.000 0.451 441 L N 0.648 121.856 121.223 -0.025 0.000 1.989 441 L HA -0.224 4.261 4.340 0.241 0.000 0.211 441 L C 2.740 179.555 176.870 -0.091 0.000 1.071 441 L CA 1.314 56.108 54.840 -0.077 0.000 0.749 441 L CB -0.512 41.474 42.059 -0.122 0.000 0.890 441 L HN 0.009 nan 8.230 nan 0.000 0.431 442 A N -0.032 122.761 122.820 -0.045 0.000 1.849 442 A HA -0.226 4.238 4.320 0.241 0.000 0.217 442 A C 2.290 179.935 177.584 0.102 0.000 1.202 442 A CA 2.295 54.362 52.037 0.050 0.000 0.629 442 A CB -1.146 18.010 19.000 0.260 0.000 0.834 442 A HN 0.197 nan 8.150 nan 0.000 0.447 443 V N 0.017 119.997 119.914 0.111 0.000 2.277 443 V HA -0.383 3.881 4.120 0.241 0.000 0.253 443 V C 3.031 179.169 176.094 0.074 0.000 1.067 443 V CA 2.512 64.873 62.300 0.101 0.000 1.047 443 V CB -1.579 30.290 31.823 0.077 0.000 0.649 443 V HN 0.709 nan 8.190 nan 0.000 0.447 444 A N -0.134 122.706 122.820 0.035 0.000 1.859 444 A HA -0.192 4.273 4.320 0.241 0.000 0.217 444 A C 2.147 179.752 177.584 0.035 0.000 1.198 444 A CA 2.095 54.148 52.037 0.026 0.000 0.629 444 A CB -0.667 18.333 19.000 0.000 0.000 0.830 444 A HN 0.378 nan 8.150 nan 0.000 0.446 445 L N 0.637 121.842 121.223 -0.030 0.000 1.951 445 L HA -0.271 4.214 4.340 0.241 0.000 0.222 445 L C 2.716 179.671 176.870 0.141 0.000 1.078 445 L CA 2.706 57.528 54.840 -0.030 0.000 0.778 445 L CB -1.939 39.874 42.059 -0.409 0.000 0.893 445 L HN 0.814 nan 8.230 nan 0.000 0.436 446 E N -0.322 120.030 120.200 0.255 0.000 2.331 446 E HA -0.270 4.224 4.350 0.241 0.000 0.199 446 E C 1.776 178.460 176.600 0.140 0.000 1.008 446 E CA 1.389 57.937 56.400 0.246 0.000 0.843 446 E CB -0.367 29.492 29.700 0.264 0.000 0.761 446 E HN 0.651 nan 8.360 nan 0.000 0.507 447 E N 0.732 120.999 120.200 0.112 0.000 2.371 447 E HA -0.068 4.426 4.350 0.241 0.000 0.194 447 E C 0.623 177.268 176.600 0.074 0.000 1.012 447 E CA 0.657 57.105 56.400 0.081 0.000 0.860 447 E CB 0.207 29.948 29.700 0.067 0.000 0.811 447 E HN 0.246 nan 8.360 nan 0.000 0.502 448 N N 0.604 119.358 118.700 0.089 0.000 2.187 448 N HA 0.086 4.970 4.740 0.241 0.000 0.212 448 N C -0.884 174.674 175.510 0.080 0.000 1.152 448 N CA -0.054 53.046 53.050 0.084 0.000 0.872 448 N CB 0.772 39.325 38.487 0.111 0.000 1.025 448 N HN 0.030 nan 8.380 nan 0.000 0.514 449 N N 0.739 119.497 118.700 0.096 0.000 2.758 449 N HA -0.151 4.733 4.740 0.241 0.000 0.248 449 N C -1.154 174.422 175.510 0.110 0.000 1.076 449 N CA 0.673 53.778 53.050 0.092 0.000 0.696 449 N CB -1.003 37.515 38.487 0.050 0.000 0.979 449 N HN 0.237 nan 8.380 nan 0.000 0.550 450 I N 0.521 121.195 120.570 0.173 0.000 2.331 450 I HA 0.359 4.673 4.170 0.241 0.000 0.292 450 I C -1.919 174.391 176.117 0.322 0.000 0.998 450 I CA -2.040 59.383 61.300 0.205 0.000 1.267 450 I CB 0.810 38.938 38.000 0.214 0.000 1.386 450 I HN -0.206 nan 8.210 nan 0.000 0.476 451 P HA 0.500 nan 4.420 nan 0.000 0.284 451 P C -0.932 176.572 177.300 0.340 0.000 1.253 451 P CA -0.033 63.188 63.100 0.201 0.000 0.800 451 P CB 0.846 32.593 31.700 0.077 0.000 0.961 452 F N -1.306 118.652 119.950 0.014 0.000 2.985 452 F HA 0.701 5.373 4.527 0.242 0.000 0.322 452 F C -1.337 174.478 175.800 0.025 0.000 1.187 452 F CA -1.202 56.810 58.000 0.020 0.000 0.910 452 F CB 1.237 40.258 39.000 0.036 0.000 1.411 452 F HN 0.168 nan 8.300 nan 0.000 0.492 453 E N -0.003 120.390 120.200 0.322 0.000 2.308 453 E HA 0.314 4.808 4.350 0.241 0.000 0.275 453 E C -2.008 174.849 176.600 0.428 0.000 0.890 453 E CA -1.059 55.444 56.400 0.172 0.000 0.754 453 E CB 2.221 31.970 29.700 0.082 0.000 1.207 453 E HN 0.404 nan 8.360 nan 0.000 0.426 454 Y N 1.523 121.900 120.300 0.128 0.000 2.526 454 Y HA 0.012 4.707 4.550 0.241 0.000 0.330 454 Y C 1.205 177.141 175.900 0.061 0.000 1.156 454 Y CA -0.269 57.904 58.100 0.121 0.000 1.419 454 Y CB 0.597 39.112 38.460 0.092 0.000 1.250 454 Y HN 0.614 nan 8.280 nan 0.000 0.540 455 Q N 3.239 123.144 119.800 0.175 0.000 2.228 455 Q HA 0.256 4.740 4.340 0.241 0.000 0.211 455 Q C -0.414 175.616 176.000 0.050 0.000 0.890 455 Q CA -0.042 55.810 55.803 0.082 0.000 0.953 455 Q CB -0.741 28.020 28.738 0.037 0.000 1.053 455 Q HN 0.699 nan 8.270 nan 0.000 0.471 456 L N 0.087 121.358 121.223 0.081 0.000 4.422 456 L HA -0.348 4.136 4.340 0.241 0.000 0.545 456 L C 1.282 178.147 176.870 -0.008 0.000 1.042 456 L CA 1.142 56.007 54.840 0.041 0.000 0.533 456 L CB -0.729 41.371 42.059 0.069 0.000 0.674 456 L HN 0.609 nan 8.230 nan 0.000 1.072 457 G N 1.363 110.135 108.800 -0.047 0.000 2.176 457 G HA2 -0.255 3.850 3.960 0.241 0.000 0.253 457 G HA3 -0.255 3.850 3.960 0.241 0.000 0.253 457 G C 0.123 174.985 174.900 -0.063 0.000 0.979 457 G CA 0.458 45.517 45.100 -0.068 0.000 0.641 457 G HN 0.641 nan 8.290 nan 0.000 0.530 458 E N -0.557 119.615 120.200 -0.046 0.000 2.285 458 E HA 0.685 5.180 4.350 0.241 0.000 0.254 458 E C 0.586 177.170 176.600 -0.027 0.000 1.011 458 E CA 0.785 57.164 56.400 -0.034 0.000 0.873 458 E CB 1.416 31.103 29.700 -0.023 0.000 1.229 458 E HN 1.668 nan 8.360 nan 0.000 0.422 459 G N -0.417 108.368 108.800 -0.024 0.000 2.617 459 G HA2 0.298 4.402 3.960 0.241 0.000 0.686 459 G HA3 0.298 4.402 3.960 0.241 0.000 0.686 459 G C -0.546 174.330 174.900 -0.040 0.000 1.214 459 G CA -0.668 44.419 45.100 -0.022 0.000 0.796 459 G HN 0.711 nan 8.290 nan 0.000 0.654 460 A N 0.963 123.642 122.820 -0.235 0.000 2.587 460 A HA 0.438 4.902 4.320 0.241 0.000 0.235 460 A C 1.349 178.799 177.584 -0.222 0.000 1.044 460 A CA 1.206 52.908 52.037 -0.559 0.000 0.754 460 A CB -0.322 17.715 19.000 -1.605 0.000 0.968 460 A HN 2.028 nan 8.150 nan 0.000 0.509 461 F N 1.394 121.386 119.950 0.070 0.000 2.529 461 F HA -0.089 4.580 4.527 0.238 0.000 0.297 461 F C 0.896 176.924 175.800 0.380 0.000 1.114 461 F CA 1.010 59.148 58.000 0.230 0.000 1.467 461 F CB -1.143 37.988 39.000 0.219 0.000 1.096 461 F HN 0.610 nan 8.300 nan 0.000 0.586 462 Y N -0.834 119.372 120.300 -0.157 0.000 2.557 462 Y HA 0.749 5.443 4.550 0.241 0.000 0.247 462 Y C 0.534 176.223 175.900 -0.352 0.000 1.164 462 Y CA -1.088 56.928 58.100 -0.140 0.000 1.218 462 Y CB -0.101 38.112 38.460 -0.412 0.000 1.210 462 Y HN 0.169 nan 8.280 nan 0.000 0.529 463 G N 0.335 108.696 108.800 -0.730 0.000 2.340 463 G HA2 0.283 4.388 3.960 0.241 0.000 0.300 463 G HA3 0.283 4.388 3.960 0.241 0.000 0.300 463 G C -3.394 171.142 174.900 -0.606 0.000 1.488 463 G CA -1.178 43.217 45.100 -1.175 0.000 0.878 463 G HN -0.126 nan 8.290 nan 0.000 0.618 464 P HA 0.235 nan 4.420 nan 0.000 0.270 464 P C -0.841 176.363 177.300 -0.160 0.000 1.227 464 P CA 0.237 63.318 63.100 -0.033 0.000 0.788 464 P CB 1.082 32.753 31.700 -0.048 0.000 0.926 465 K N 2.113 122.445 120.400 -0.114 0.000 2.687 465 K HA 0.355 4.820 4.320 0.241 0.000 0.249 465 K C -0.575 175.960 176.600 -0.108 0.000 0.994 465 K CA -0.579 55.630 56.287 -0.129 0.000 0.913 465 K CB 0.734 33.155 32.500 -0.132 0.000 1.202 465 K HN 0.350 nan 8.250 nan 0.000 0.460 466 I N 3.677 124.183 120.570 -0.106 0.000 2.533 466 I HA 0.046 4.360 4.170 0.241 0.000 0.284 466 I C 0.193 176.270 176.117 -0.066 0.000 1.109 466 I CA 0.367 61.585 61.300 -0.136 0.000 1.412 466 I CB 0.781 38.718 38.000 -0.106 0.000 1.396 466 I HN 0.518 nan 8.210 nan 0.000 0.543 467 E N 5.972 126.091 120.200 -0.135 0.000 2.183 467 E HA 0.434 4.929 4.350 0.241 0.000 0.271 467 E C -1.418 175.093 176.600 -0.148 0.000 0.919 467 E CA -0.649 55.727 56.400 -0.039 0.000 0.781 467 E CB 1.997 31.682 29.700 -0.026 0.000 1.140 467 E HN 0.277 nan 8.360 nan 0.000 0.402 468 F N 1.564 121.511 119.950 -0.005 0.000 2.375 468 F HA 0.209 4.881 4.527 0.241 0.000 0.361 468 F C 0.508 176.348 175.800 0.067 0.000 1.117 468 F CA -0.693 57.326 58.000 0.031 0.000 1.037 468 F CB 1.641 40.630 39.000 -0.017 0.000 1.192 468 F HN 0.192 nan 8.300 nan 0.000 0.452 469 T N 3.035 117.688 114.554 0.164 0.000 2.824 469 T HA 0.821 5.315 4.350 0.241 0.000 0.280 469 T C -0.490 174.237 174.700 0.046 0.000 0.995 469 T CA -0.699 61.429 62.100 0.046 0.000 1.009 469 T CB 1.161 69.986 68.868 -0.072 0.000 0.955 469 T HN 0.428 nan 8.240 nan 0.000 0.452 470 L N 1.950 123.112 121.223 -0.102 0.000 2.286 470 L HA 0.660 5.144 4.340 0.241 0.000 0.265 470 L C -0.962 175.766 176.870 -0.237 0.000 1.012 470 L CA -1.459 53.314 54.840 -0.111 0.000 0.818 470 L CB 1.725 43.548 42.059 -0.393 0.000 1.337 470 L HN 0.654 nan 8.230 nan 0.000 0.438 471 Y N -0.601 119.649 120.300 -0.083 0.000 2.524 471 Y HA 0.332 5.027 4.550 0.242 0.000 0.344 471 Y C 0.110 176.024 175.900 0.024 0.000 1.012 471 Y CA -1.166 56.939 58.100 0.009 0.000 1.068 471 Y CB 1.439 39.892 38.460 -0.013 0.000 1.249 471 Y HN 0.564 nan 8.280 nan 0.000 0.468 472 D N -0.772 119.776 120.400 0.246 0.000 2.570 472 D HA 0.042 4.827 4.640 0.241 0.000 0.266 472 D C 1.463 177.864 176.300 0.168 0.000 1.182 472 D CA -0.358 53.767 54.000 0.208 0.000 1.088 472 D CB 0.577 41.578 40.800 0.334 0.000 1.186 472 D HN 0.677 nan 8.370 nan 0.000 0.618 473 C N -0.479 118.924 119.300 0.172 0.000 2.376 473 C HA -0.131 4.474 4.460 0.241 0.000 0.275 473 C C 1.930 176.982 174.990 0.103 0.000 1.200 473 C CA 0.630 59.726 59.018 0.130 0.000 1.756 473 C CB -1.510 26.322 27.740 0.152 0.000 2.050 473 C HN 0.456 nan 8.230 nan 0.000 0.460 474 L N 0.936 122.230 121.223 0.117 0.000 2.928 474 L HA 0.222 4.706 4.340 0.241 0.000 0.236 474 L C 0.472 177.388 176.870 0.077 0.000 1.290 474 L CA 0.366 55.251 54.840 0.075 0.000 1.099 474 L CB -1.010 41.082 42.059 0.056 0.000 1.437 474 L HN 0.391 nan 8.230 nan 0.000 0.493 475 D N 1.782 122.249 120.400 0.112 0.000 2.706 475 D HA -0.221 4.563 4.640 0.241 0.000 0.230 475 D C 0.364 176.796 176.300 0.220 0.000 1.184 475 D CA 0.823 54.924 54.000 0.168 0.000 0.628 475 D CB -0.105 40.734 40.800 0.065 0.000 1.019 475 D HN 0.394 nan 8.370 nan 0.000 0.415 476 R N 0.006 120.571 120.500 0.109 0.000 2.428 476 R HA 0.707 5.191 4.340 0.241 0.000 0.294 476 R C 0.298 176.400 176.300 -0.331 0.000 1.000 476 R CA -0.334 55.694 56.100 -0.122 0.000 0.960 476 R CB 1.455 31.579 30.300 -0.292 0.000 1.076 476 R HN 0.191 nan 8.270 nan 0.000 0.475 477 A N 2.567 125.079 122.820 -0.514 0.000 2.388 477 A HA 0.355 4.819 4.320 0.241 0.000 0.257 477 A C -1.193 175.967 177.584 -0.707 0.000 1.095 477 A CA -0.080 51.426 52.037 -0.885 0.000 0.791 477 A CB 0.205 18.870 19.000 -0.559 0.000 1.029 477 A HN 0.752 nan 8.150 nan 0.000 0.489 478 W N 0.281 121.289 121.300 -0.486 0.000 3.097 478 W HA 0.388 5.195 4.660 0.246 0.000 0.335 478 W C -0.046 176.336 176.519 -0.227 0.000 1.114 478 W CA -0.507 56.674 57.345 -0.274 0.000 1.231 478 W CB 1.634 30.955 29.460 -0.232 0.000 1.388 478 W HN 0.777 nan 8.180 nan 0.000 0.485 479 Q N 2.612 122.506 119.800 0.157 0.000 2.293 479 Q HA 0.262 4.746 4.340 0.241 0.000 0.263 479 Q C -0.159 175.887 176.000 0.077 0.000 1.002 479 Q CA 0.346 56.199 55.803 0.084 0.000 0.910 479 Q CB 0.891 29.668 28.738 0.065 0.000 1.185 479 Q HN 0.800 nan 8.270 nan 0.000 0.401 480 C N 2.682 122.045 119.300 0.106 0.000 3.043 480 C HA 0.438 5.043 4.460 0.241 0.000 0.242 480 C C 1.214 176.299 174.990 0.159 0.000 2.098 480 C CA 0.315 59.402 59.018 0.114 0.000 1.560 480 C CB -0.317 27.488 27.740 0.108 0.000 1.342 480 C HN 0.998 nan 8.230 nan 0.000 0.781 481 G N -0.171 108.782 108.800 0.255 0.000 2.653 481 G HA2 0.479 4.583 3.960 0.241 0.000 0.265 481 G HA3 0.479 4.583 3.960 0.241 0.000 0.265 481 G C -0.568 174.420 174.900 0.147 0.000 1.237 481 G CA 0.774 45.926 45.100 0.086 0.000 0.946 481 G HN 0.614 nan 8.290 nan 0.000 0.522 482 T N -2.453 112.143 114.554 0.070 0.000 3.230 482 T HA 0.375 4.869 4.350 0.241 0.000 0.390 482 T C -1.822 172.904 174.700 0.043 0.000 1.761 482 T CA -0.486 61.692 62.100 0.130 0.000 1.129 482 T CB 1.127 70.037 68.868 0.070 0.000 1.583 482 T HN 0.806 nan 8.240 nan 0.000 0.480 483 V N 4.983 124.934 119.914 0.062 0.000 2.525 483 V HA 0.560 4.824 4.120 0.241 0.000 0.299 483 V C -0.596 175.473 176.094 -0.041 0.000 1.034 483 V CA -0.683 61.619 62.300 0.004 0.000 0.863 483 V CB 1.827 33.664 31.823 0.024 0.000 0.999 483 V HN 0.922 nan 8.190 nan 0.000 0.423 484 Q N 3.785 123.553 119.800 -0.054 0.000 2.337 484 Q HA 0.654 5.139 4.340 0.241 0.000 0.266 484 Q C -1.229 174.698 176.000 -0.121 0.000 1.023 484 Q CA -0.900 54.824 55.803 -0.131 0.000 0.829 484 Q CB 3.073 31.685 28.738 -0.210 0.000 1.306 484 Q HN 0.540 nan 8.270 nan 0.000 0.449 485 L N 2.699 123.777 121.223 -0.242 0.000 2.264 485 L HA 0.332 4.816 4.340 0.241 0.000 0.287 485 L C -1.048 175.543 176.870 -0.465 0.000 1.039 485 L CA -0.070 54.558 54.840 -0.352 0.000 0.829 485 L CB 0.854 42.665 42.059 -0.413 0.000 1.211 485 L HN 0.531 nan 8.230 nan 0.000 0.427 486 D N 3.361 123.577 120.400 -0.307 0.000 2.232 486 D HA 0.161 4.945 4.640 0.241 0.000 0.242 486 D C 0.063 176.182 176.300 -0.301 0.000 1.093 486 D CA -0.047 53.853 54.000 -0.167 0.000 0.845 486 D CB 1.027 41.988 40.800 0.268 0.000 1.124 486 D HN 0.418 nan 8.370 nan 0.000 0.467 487 F N 1.079 120.989 119.950 -0.066 0.000 2.752 487 F HA 0.121 4.793 4.527 0.242 0.000 0.310 487 F C 2.100 177.914 175.800 0.023 0.000 1.097 487 F CA -0.136 57.840 58.000 -0.039 0.000 1.238 487 F CB 0.277 39.216 39.000 -0.102 0.000 1.061 487 F HN 0.243 nan 8.300 nan 0.000 0.591 488 S N 0.409 116.243 115.700 0.223 0.000 2.338 488 S HA 0.046 4.661 4.470 0.241 0.000 0.197 488 S C 2.084 176.803 174.600 0.197 0.000 0.990 488 S CA 0.335 58.663 58.200 0.214 0.000 0.920 488 S CB -0.630 62.719 63.200 0.247 0.000 0.903 488 S HN 0.106 nan 8.310 nan 0.000 0.542 489 L N 2.629 123.974 121.223 0.203 0.000 2.125 489 L HA -0.237 4.247 4.340 0.241 0.000 0.234 489 L C -0.604 176.351 176.870 0.141 0.000 1.110 489 L CA 1.934 56.873 54.840 0.164 0.000 0.832 489 L CB -2.454 39.680 42.059 0.125 0.000 0.922 489 L HN 0.312 nan 8.230 nan 0.000 0.449 490 P HA -0.228 nan 4.420 nan 0.000 0.217 490 P C 1.689 179.077 177.300 0.146 0.000 1.148 490 P CA 2.455 65.647 63.100 0.153 0.000 0.834 490 P CB -0.036 31.762 31.700 0.164 0.000 0.783 491 S N -0.788 114.998 115.700 0.143 0.000 2.404 491 S HA 0.008 4.623 4.470 0.241 0.000 0.223 491 S C 2.160 176.825 174.600 0.109 0.000 1.040 491 S CA -0.042 58.231 58.200 0.122 0.000 0.957 491 S CB -0.661 62.609 63.200 0.117 0.000 0.826 491 S HN -0.053 nan 8.310 nan 0.000 0.491 492 R N 0.938 121.511 120.500 0.122 0.000 2.119 492 R HA -0.003 4.481 4.340 0.241 0.000 0.246 492 R C 1.359 177.711 176.300 0.086 0.000 1.146 492 R CA 1.495 57.664 56.100 0.114 0.000 0.962 492 R CB -0.702 29.687 30.300 0.148 0.000 0.863 492 R HN 0.486 nan 8.270 nan 0.000 0.442 493 L N 1.772 123.043 121.223 0.081 0.000 2.791 493 L HA 0.141 4.625 4.340 0.241 0.000 0.239 493 L C -0.121 176.786 176.870 0.061 0.000 1.203 493 L CA -0.305 54.566 54.840 0.051 0.000 1.002 493 L CB -0.077 42.002 42.059 0.033 0.000 1.295 493 L HN 0.079 nan 8.230 nan 0.000 0.504 494 S N 0.310 116.054 115.700 0.073 0.000 3.339 494 S HA -0.133 4.481 4.470 0.241 0.000 0.320 494 S C 0.215 174.871 174.600 0.094 0.000 0.870 494 S CA 0.353 58.598 58.200 0.075 0.000 1.365 494 S CB -1.345 61.884 63.200 0.048 0.000 1.157 494 S HN 0.518 nan 8.310 nan 0.000 0.516 495 A N 2.197 125.102 122.820 0.141 0.000 2.322 495 A HA 0.999 5.463 4.320 0.241 0.000 0.327 495 A C 0.355 178.083 177.584 0.239 0.000 1.134 495 A CA -0.142 52.033 52.037 0.230 0.000 0.831 495 A CB 1.763 20.930 19.000 0.278 0.000 1.288 495 A HN 2.240 nan 8.150 nan 0.000 0.472 496 S N -1.233 114.659 115.700 0.320 0.000 2.633 496 S HA 0.648 5.262 4.470 0.241 0.000 0.271 496 S C -1.079 173.693 174.600 0.287 0.000 1.112 496 S CA -0.471 57.875 58.200 0.244 0.000 0.828 496 S CB 0.336 63.579 63.200 0.071 0.000 1.086 496 S HN 1.968 nan 8.310 nan 0.000 0.461 497 Y N -1.247 119.133 120.300 0.134 0.000 2.669 497 Y HA 0.885 5.579 4.550 0.240 0.000 0.335 497 Y C -1.334 174.612 175.900 0.077 0.000 1.116 497 Y CA -1.650 56.508 58.100 0.098 0.000 1.081 497 Y CB 0.602 39.162 38.460 0.167 0.000 1.297 497 Y HN 0.593 nan 8.280 nan 0.000 0.484 498 V N 2.064 122.051 119.914 0.122 0.000 2.398 498 V HA 0.733 4.997 4.120 0.241 0.000 0.286 498 V C 0.640 176.885 176.094 0.252 0.000 1.026 498 V CA -0.196 62.135 62.300 0.050 0.000 0.868 498 V CB 0.640 32.474 31.823 0.017 0.000 0.982 498 V HN 1.144 nan 8.190 nan 0.000 0.443 499 G N 2.624 111.541 108.800 0.194 0.000 2.563 499 G HA2 0.387 4.491 3.960 0.241 0.000 0.283 499 G HA3 0.387 4.491 3.960 0.241 0.000 0.283 499 G C 0.394 175.539 174.900 0.407 0.000 1.309 499 G CA -0.265 45.066 45.100 0.384 0.000 1.022 499 G HN 0.741 nan 8.290 nan 0.000 0.501 500 E N 0.124 120.492 120.200 0.279 0.000 2.204 500 E HA -0.064 4.430 4.350 0.241 0.000 0.194 500 E C 1.796 178.473 176.600 0.128 0.000 0.989 500 E CA 1.136 57.684 56.400 0.247 0.000 0.824 500 E CB 0.050 29.795 29.700 0.076 0.000 0.756 500 E HN 0.614 nan 8.360 nan 0.000 0.477 501 D N 0.432 120.882 120.400 0.083 0.000 2.368 501 D HA -0.141 4.644 4.640 0.241 0.000 0.250 501 D C -0.119 176.206 176.300 0.043 0.000 1.142 501 D CA 0.274 54.301 54.000 0.045 0.000 0.925 501 D CB -0.713 40.101 40.800 0.024 0.000 0.896 501 D HN 0.030 nan 8.370 nan 0.000 0.525 502 N N 0.557 119.298 118.700 0.068 0.000 2.708 502 N HA -0.204 4.681 4.740 0.241 0.000 0.251 502 N C -1.105 174.413 175.510 0.013 0.000 1.017 502 N CA 0.746 53.822 53.050 0.042 0.000 0.742 502 N CB -0.456 38.048 38.487 0.028 0.000 0.943 502 N HN 0.338 nan 8.380 nan 0.000 0.539 503 E N 0.185 120.387 120.200 0.004 0.000 2.277 503 E HA 0.342 4.836 4.350 0.241 0.000 0.266 503 E C -0.120 176.427 176.600 -0.088 0.000 0.901 503 E CA -0.781 55.599 56.400 -0.033 0.000 0.782 503 E CB 1.058 30.740 29.700 -0.030 0.000 1.228 503 E HN 0.134 nan 8.360 nan 0.000 0.424 504 R N 1.991 122.437 120.500 -0.089 0.000 2.401 504 R HA 0.223 4.707 4.340 0.241 0.000 0.299 504 R C -0.053 176.135 176.300 -0.186 0.000 1.064 504 R CA 0.242 56.268 56.100 -0.124 0.000 1.000 504 R CB 0.347 30.608 30.300 -0.066 0.000 0.973 504 R HN 0.288 nan 8.270 nan 0.000 0.438 505 K N 2.163 122.351 120.400 -0.354 0.000 2.482 505 K HA 0.281 4.746 4.320 0.241 0.000 0.251 505 K C -0.678 175.777 176.600 -0.242 0.000 0.936 505 K CA -0.873 55.181 56.287 -0.388 0.000 0.791 505 K CB 2.768 34.845 32.500 -0.705 0.000 1.213 505 K HN 0.170 nan 8.250 nan 0.000 0.428 506 V N 4.807 124.732 119.914 0.018 0.000 2.614 506 V HA 0.143 4.407 4.120 0.241 0.000 0.291 506 V C -1.550 174.753 176.094 0.348 0.000 1.049 506 V CA -1.141 61.263 62.300 0.172 0.000 1.038 506 V CB 0.697 32.607 31.823 0.145 0.000 0.980 506 V HN 0.682 nan 8.190 nan 0.000 0.481 507 P HA 0.284 nan 4.420 nan 0.000 0.276 507 P C -0.753 176.691 177.300 0.241 0.000 1.261 507 P CA -0.228 63.110 63.100 0.396 0.000 0.800 507 P CB 1.208 33.062 31.700 0.257 0.000 1.066 508 V N 1.670 121.682 119.914 0.164 0.000 2.743 508 V HA 0.432 4.696 4.120 0.241 0.000 0.301 508 V C 0.584 176.638 176.094 -0.066 0.000 1.057 508 V CA -0.434 61.921 62.300 0.092 0.000 1.006 508 V CB 0.961 32.828 31.823 0.074 0.000 1.024 508 V HN 0.608 nan 8.190 nan 0.000 0.473 509 M N 4.667 124.172 119.600 -0.158 0.000 2.204 509 M HA 0.594 5.218 4.480 0.241 0.000 0.293 509 M C -1.681 174.459 176.300 -0.267 0.000 0.994 509 M CA -0.369 54.746 55.300 -0.309 0.000 0.925 509 M CB 1.484 33.880 32.600 -0.340 0.000 1.577 509 M HN 0.537 nan 8.290 nan 0.000 0.439 510 I N 5.069 125.456 120.570 -0.305 0.000 2.321 510 I HA 0.335 4.649 4.170 0.241 0.000 0.291 510 I C -0.084 175.908 176.117 -0.207 0.000 0.998 510 I CA -0.673 60.512 61.300 -0.191 0.000 1.227 510 I CB 0.966 38.860 38.000 -0.177 0.000 1.368 510 I HN 0.642 nan 8.210 nan 0.000 0.466 511 H N 6.949 125.927 119.070 -0.153 0.000 2.505 511 H HA 0.602 5.301 4.556 0.238 0.000 0.351 511 H C -0.202 174.995 175.328 -0.217 0.000 1.151 511 H CA -0.691 55.212 56.048 -0.240 0.000 1.339 511 H CB 1.667 31.422 29.762 -0.013 0.000 1.483 511 H HN 0.441 nan 8.280 nan 0.000 0.558 512 R N 0.975 121.385 120.500 -0.149 0.000 2.907 512 R HA 0.438 4.922 4.340 0.241 0.000 0.246 512 R C -2.483 173.747 176.300 -0.117 0.000 1.082 512 R CA -0.587 55.453 56.100 -0.100 0.000 1.003 512 R CB 0.755 31.003 30.300 -0.087 0.000 1.261 512 R HN 0.708 nan 8.270 nan 0.000 0.474 513 A N 4.486 127.243 122.820 -0.105 0.000 2.381 513 A HA 0.609 5.073 4.320 0.241 0.000 0.299 513 A C -0.061 177.429 177.584 -0.158 0.000 1.049 513 A CA -0.663 51.303 52.037 -0.118 0.000 0.715 513 A CB 1.028 19.993 19.000 -0.057 0.000 1.222 513 A HN 0.517 nan 8.150 nan 0.000 0.428 514 I N 1.859 122.302 120.570 -0.212 0.000 2.201 514 I HA -0.041 4.273 4.170 0.241 0.000 0.233 514 I C 2.295 178.378 176.117 -0.055 0.000 1.067 514 I CA 1.064 62.227 61.300 -0.228 0.000 1.354 514 I CB -0.464 37.371 38.000 -0.275 0.000 1.108 514 I HN 0.758 nan 8.210 nan 0.000 0.411 515 L N -0.295 120.834 121.223 -0.156 0.000 2.191 515 L HA -0.065 4.419 4.340 0.241 0.000 0.212 515 L C 1.966 178.850 176.870 0.023 0.000 1.103 515 L CA 1.174 55.890 54.840 -0.206 0.000 0.769 515 L CB -1.109 40.517 42.059 -0.721 0.000 0.908 515 L HN 0.653 nan 8.230 nan 0.000 0.438 516 G N -0.442 108.326 108.800 -0.052 0.000 4.165 516 G HA2 -0.315 3.789 3.960 0.241 0.000 0.211 516 G HA3 -0.315 3.789 3.960 0.241 0.000 0.211 516 G C 0.377 175.245 174.900 -0.052 0.000 1.469 516 G CA 0.206 45.293 45.100 -0.021 0.000 0.964 516 G HN 0.463 nan 8.290 nan 0.000 0.613 517 S N -0.178 115.479 115.700 -0.071 0.000 2.614 517 S HA 0.594 5.208 4.470 0.241 0.000 0.275 517 S C 1.279 175.816 174.600 -0.104 0.000 1.161 517 S CA 0.452 58.617 58.200 -0.059 0.000 0.969 517 S CB 1.177 64.282 63.200 -0.158 0.000 1.059 517 S HN 0.421 nan 8.310 nan 0.000 0.482 518 M N 3.088 122.574 119.600 -0.190 0.000 2.089 518 M HA -0.115 4.510 4.480 0.241 0.000 0.257 518 M C 2.055 178.213 176.300 -0.237 0.000 1.071 518 M CA 1.982 57.014 55.300 -0.447 0.000 1.096 518 M CB -1.504 30.482 32.600 -1.023 0.000 1.330 518 M HN 0.868 nan 8.290 nan 0.000 0.403 519 E N -0.564 119.644 120.200 0.013 0.000 2.072 519 E HA -0.186 4.308 4.350 0.241 0.000 0.190 519 E C 2.116 178.701 176.600 -0.026 0.000 0.982 519 E CA 1.012 57.520 56.400 0.180 0.000 0.803 519 E CB -0.719 29.144 29.700 0.273 0.000 0.755 519 E HN 0.553 nan 8.360 nan 0.000 0.453 520 R N 0.226 120.656 120.500 -0.118 0.000 2.075 520 R HA -0.151 4.333 4.340 0.241 0.000 0.230 520 R C 2.386 178.565 176.300 -0.201 0.000 1.140 520 R CA 1.523 57.462 56.100 -0.268 0.000 0.928 520 R CB -0.553 29.563 30.300 -0.306 0.000 0.834 520 R HN 0.152 nan 8.270 nan 0.000 0.429 521 F N 1.340 121.142 119.950 -0.248 0.000 2.154 521 F HA -0.197 4.475 4.527 0.242 0.000 0.301 521 F C 2.005 177.729 175.800 -0.126 0.000 1.087 521 F CA 1.468 59.346 58.000 -0.202 0.000 1.274 521 F CB -0.191 38.694 39.000 -0.191 0.000 1.009 521 F HN 0.089 nan 8.300 nan 0.000 0.485 522 I N -0.282 120.390 120.570 0.169 0.000 2.226 522 I HA -0.266 4.049 4.170 0.241 0.000 0.245 522 I C 2.697 178.851 176.117 0.062 0.000 1.100 522 I CA 1.391 62.783 61.300 0.153 0.000 1.374 522 I CB -1.221 36.874 38.000 0.158 0.000 1.057 522 I HN 0.301 nan 8.210 nan 0.000 0.413 523 G N 1.443 110.165 108.800 -0.130 0.000 2.491 523 G HA2 -0.269 3.835 3.960 0.241 0.000 0.218 523 G HA3 -0.269 3.835 3.960 0.241 0.000 0.218 523 G C 1.492 176.220 174.900 -0.287 0.000 1.180 523 G CA 0.655 45.513 45.100 -0.404 0.000 0.774 523 G HN 0.180 nan 8.290 nan 0.000 0.562 524 I N 1.126 121.516 120.570 -0.300 0.000 2.127 524 I HA -0.098 4.216 4.170 0.241 0.000 0.241 524 I C 2.942 179.023 176.117 -0.061 0.000 1.075 524 I CA 0.588 61.731 61.300 -0.261 0.000 1.334 524 I CB -1.329 36.375 38.000 -0.495 0.000 1.040 524 I HN 0.157 nan 8.210 nan 0.000 0.405 525 L N 0.081 121.320 121.223 0.026 0.000 2.013 525 L HA -0.278 4.206 4.340 0.241 0.000 0.212 525 L C 2.556 179.656 176.870 0.382 0.000 1.073 525 L CA 2.099 57.151 54.840 0.354 0.000 0.753 525 L CB -1.330 40.954 42.059 0.375 0.000 0.890 525 L HN 0.295 nan 8.230 nan 0.000 0.432 526 T N -1.296 113.458 114.554 0.334 0.000 2.652 526 T HA -0.190 4.305 4.350 0.241 0.000 0.267 526 T C 1.698 176.497 174.700 0.165 0.000 1.039 526 T CA 1.262 63.519 62.100 0.261 0.000 1.153 526 T CB -0.284 68.811 68.868 0.378 0.000 0.863 526 T HN 0.308 nan 8.240 nan 0.000 0.428 527 E N 1.179 121.477 120.200 0.164 0.000 2.026 527 E HA -0.189 4.305 4.350 0.241 0.000 0.206 527 E C 2.054 178.717 176.600 0.105 0.000 1.028 527 E CA 1.552 58.036 56.400 0.139 0.000 0.845 527 E CB -0.521 29.247 29.700 0.112 0.000 0.772 527 E HN 0.663 nan 8.360 nan 0.000 0.462 528 E N 0.096 120.361 120.200 0.108 0.000 1.905 528 E HA -0.223 4.272 4.350 0.241 0.000 0.218 528 E C 1.846 178.435 176.600 -0.018 0.000 0.928 528 E CA 1.773 58.189 56.400 0.028 0.000 0.928 528 E CB -0.436 29.296 29.700 0.053 0.000 0.815 528 E HN 0.116 nan 8.360 nan 0.000 0.590 529 F N 0.580 120.526 119.950 -0.008 0.000 2.229 529 F HA -0.245 4.427 4.527 0.242 0.000 0.300 529 F C 1.598 177.371 175.800 -0.045 0.000 1.043 529 F CA 1.028 58.991 58.000 -0.062 0.000 1.339 529 F CB -1.171 37.737 39.000 -0.152 0.000 1.076 529 F HN 0.358 nan 8.300 nan 0.000 0.518 530 A N -0.116 122.761 122.820 0.095 0.000 2.610 530 A HA 0.129 4.593 4.320 0.241 0.000 0.299 530 A C 1.563 179.247 177.584 0.165 0.000 1.487 530 A CA 1.036 53.133 52.037 0.100 0.000 0.743 530 A CB -1.825 17.225 19.000 0.084 0.000 1.070 530 A HN 1.905 nan 8.150 nan 0.000 0.439 531 G N -2.722 105.949 108.800 -0.216 0.000 2.176 531 G HA2 -0.198 3.906 3.960 0.241 0.000 0.253 531 G HA3 -0.198 3.906 3.960 0.241 0.000 0.253 531 G C 0.028 174.584 174.900 -0.573 0.000 0.979 531 G CA 0.538 45.397 45.100 -0.402 0.000 0.641 531 G HN 1.456 nan 8.290 nan 0.000 0.530 532 F N 1.286 120.982 119.950 -0.423 0.000 2.701 532 F HA 0.570 5.241 4.527 0.241 0.000 0.315 532 F C 0.660 176.367 175.800 -0.155 0.000 1.277 532 F CA -1.789 56.105 58.000 -0.177 0.000 1.180 532 F CB -0.253 38.727 39.000 -0.033 0.000 1.273 532 F HN 0.014 nan 8.300 nan 0.000 0.532 533 F N 1.489 121.404 119.950 -0.060 0.000 2.602 533 F HA 0.198 4.872 4.527 0.244 0.000 0.367 533 F C -1.588 174.017 175.800 -0.326 0.000 1.126 533 F CA -2.125 55.643 58.000 -0.387 0.000 1.321 533 F CB -0.380 38.372 39.000 -0.414 0.000 1.094 533 F HN 0.086 nan 8.300 nan 0.000 0.594 534 P HA 0.004 nan 4.420 nan 0.000 0.269 534 P C 0.855 178.085 177.300 -0.117 0.000 1.217 534 P CA 0.308 63.334 63.100 -0.122 0.000 0.783 534 P CB 0.455 32.083 31.700 -0.119 0.000 0.898 535 T N 1.005 115.585 114.554 0.044 0.000 2.620 535 T HA -0.210 4.284 4.350 0.241 0.000 0.267 535 T C 1.450 176.197 174.700 0.079 0.000 1.044 535 T CA 1.879 64.025 62.100 0.077 0.000 1.161 535 T CB -0.802 68.181 68.868 0.192 0.000 0.862 535 T HN 0.639 nan 8.240 nan 0.000 0.438 536 W N 1.162 122.429 121.300 -0.055 0.000 2.342 536 W HA -0.008 4.795 4.660 0.238 0.000 0.297 536 W C 1.364 177.809 176.519 -0.123 0.000 1.213 536 W CA 0.548 57.844 57.345 -0.081 0.000 1.251 536 W CB -1.204 28.193 29.460 -0.105 0.000 1.136 536 W HN 0.252 nan 8.180 nan 0.000 0.526 537 L N 1.345 122.015 121.223 -0.922 0.000 2.611 537 L HA 0.345 4.829 4.340 0.241 0.000 0.229 537 L C 1.300 177.830 176.870 -0.567 0.000 1.137 537 L CA -0.181 54.041 54.840 -1.031 0.000 0.901 537 L CB -0.515 40.599 42.059 -1.574 0.000 1.098 537 L HN -0.096 nan 8.230 nan 0.000 0.456 538 A N 0.081 122.716 122.820 -0.308 0.000 2.404 538 A HA 0.306 4.770 4.320 0.241 0.000 0.273 538 A C -1.640 175.852 177.584 -0.153 0.000 1.144 538 A CA -1.148 50.787 52.037 -0.170 0.000 0.806 538 A CB 0.227 19.187 19.000 -0.067 0.000 1.080 538 A HN 0.009 nan 8.150 nan 0.000 0.509 539 P HA -0.134 nan 4.420 nan 0.000 0.215 539 P C 0.144 177.418 177.300 -0.044 0.000 1.163 539 P CA 1.255 64.297 63.100 -0.097 0.000 0.894 539 P CB 0.157 31.823 31.700 -0.057 0.000 0.791 540 V N -0.769 119.126 119.914 -0.031 0.000 2.555 540 V HA 0.160 4.424 4.120 0.241 0.000 0.302 540 V C 0.878 176.958 176.094 -0.023 0.000 1.038 540 V CA -0.186 62.098 62.300 -0.026 0.000 0.887 540 V CB 1.736 33.538 31.823 -0.035 0.000 0.991 540 V HN -0.039 nan 8.190 nan 0.000 0.434 541 Q N 2.387 122.186 119.800 -0.001 0.000 2.324 541 Q HA 0.286 4.771 4.340 0.241 0.000 0.207 541 Q C -0.233 175.814 176.000 0.079 0.000 0.928 541 Q CA 0.643 56.471 55.803 0.041 0.000 0.890 541 Q CB 1.201 29.980 28.738 0.069 0.000 1.001 541 Q HN 0.595 nan 8.270 nan 0.000 0.517 542 V N 0.040 119.976 119.914 0.038 0.000 3.130 542 V HA 0.496 4.760 4.120 0.241 0.000 0.310 542 V C -0.946 175.120 176.094 -0.046 0.000 1.158 542 V CA -0.896 61.430 62.300 0.044 0.000 1.029 542 V CB 2.609 34.462 31.823 0.050 0.000 1.057 542 V HN -0.184 nan 8.190 nan 0.000 0.436 543 V N 2.957 122.832 119.914 -0.064 0.000 2.733 543 V HA 0.546 4.811 4.120 0.241 0.000 0.306 543 V C -0.917 175.134 176.094 -0.072 0.000 1.084 543 V CA -0.284 61.924 62.300 -0.153 0.000 0.905 543 V CB 1.977 33.579 31.823 -0.369 0.000 1.010 543 V HN 0.677 nan 8.190 nan 0.000 0.424 544 I N 6.117 126.648 120.570 -0.064 0.000 2.406 544 I HA 0.633 4.947 4.170 0.241 0.000 0.290 544 I C -0.269 175.839 176.117 -0.014 0.000 0.999 544 I CA -0.457 60.820 61.300 -0.038 0.000 1.124 544 I CB 1.723 39.682 38.000 -0.068 0.000 1.289 544 I HN 0.636 nan 8.210 nan 0.000 0.441 545 M N 5.018 124.629 119.600 0.018 0.000 2.501 545 M HA 0.546 5.170 4.480 0.241 0.000 0.293 545 M C -1.451 174.878 176.300 0.047 0.000 1.192 545 M CA -0.847 54.478 55.300 0.041 0.000 0.886 545 M CB 2.314 34.961 32.600 0.079 0.000 1.710 545 M HN 0.426 nan 8.290 nan 0.000 0.457 546 N N 2.356 121.084 118.700 0.048 0.000 2.495 546 N HA 0.431 5.315 4.740 0.241 0.000 0.280 546 N C 0.044 175.588 175.510 0.057 0.000 1.168 546 N CA -0.613 52.473 53.050 0.060 0.000 0.978 546 N CB 1.995 40.516 38.487 0.057 0.000 1.191 546 N HN 0.958 nan 8.380 nan 0.000 0.497 547 I N -1.004 119.601 120.570 0.060 0.000 2.731 547 I HA -0.043 4.271 4.170 0.241 0.000 0.260 547 I C 1.237 177.381 176.117 0.044 0.000 1.138 547 I CA 0.796 62.127 61.300 0.053 0.000 1.461 547 I CB 0.078 38.109 38.000 0.052 0.000 1.128 547 I HN 0.643 nan 8.210 nan 0.000 0.438 548 T N -1.168 113.411 114.554 0.043 0.000 2.864 548 T HA 0.195 4.689 4.350 0.241 0.000 0.289 548 T C -0.347 174.374 174.700 0.035 0.000 1.082 548 T CA -0.566 61.555 62.100 0.035 0.000 1.009 548 T CB 1.558 70.445 68.868 0.030 0.000 1.234 548 T HN -0.058 nan 8.240 nan 0.000 0.526 549 D N 0.969 121.386 120.400 0.028 0.000 2.390 549 D HA 0.088 4.872 4.640 0.241 0.000 0.235 549 D C 1.495 177.813 176.300 0.030 0.000 1.040 549 D CA 0.629 54.645 54.000 0.027 0.000 0.923 549 D CB 0.107 40.920 40.800 0.021 0.000 0.886 549 D HN 0.318 nan 8.370 nan 0.000 0.532 550 S N 0.594 116.314 115.700 0.033 0.000 2.294 550 S HA -0.106 4.508 4.470 0.241 0.000 0.203 550 S C 1.588 176.218 174.600 0.051 0.000 1.022 550 S CA 0.373 58.593 58.200 0.033 0.000 0.955 550 S CB -0.281 62.934 63.200 0.025 0.000 0.943 550 S HN 0.168 nan 8.310 nan 0.000 0.472 551 Q N 2.421 122.261 119.800 0.067 0.000 2.576 551 Q HA -0.018 4.466 4.340 0.241 0.000 0.218 551 Q C 1.914 177.994 176.000 0.133 0.000 0.983 551 Q CA 0.865 56.741 55.803 0.122 0.000 0.920 551 Q CB -0.906 27.924 28.738 0.153 0.000 0.973 551 Q HN 0.644 nan 8.270 nan 0.000 0.528 552 S N 0.290 116.038 115.700 0.080 0.000 2.402 552 S HA -0.312 4.303 4.470 0.241 0.000 0.233 552 S C 1.860 176.495 174.600 0.058 0.000 1.030 552 S CA 1.400 59.634 58.200 0.058 0.000 1.003 552 S CB -0.170 63.053 63.200 0.038 0.000 0.813 552 S HN 0.584 nan 8.310 nan 0.000 0.477 553 E N -0.126 120.120 120.200 0.077 0.000 2.112 553 E HA -0.139 4.355 4.350 0.241 0.000 0.190 553 E C 1.855 178.518 176.600 0.106 0.000 0.979 553 E CA 0.704 57.148 56.400 0.073 0.000 0.814 553 E CB -0.287 29.454 29.700 0.069 0.000 0.762 553 E HN 0.701 nan 8.360 nan 0.000 0.460 554 Y N 0.686 120.989 120.300 0.005 0.000 2.497 554 Y HA -0.115 4.580 4.550 0.241 0.000 0.292 554 Y C 1.664 177.567 175.900 0.005 0.000 1.137 554 Y CA 0.729 58.832 58.100 0.005 0.000 1.285 554 Y CB 0.027 38.491 38.460 0.006 0.000 0.991 554 Y HN -0.092 nan 8.280 nan 0.000 0.556 555 V N 0.328 120.207 119.914 -0.059 0.000 2.379 555 V HA -0.257 4.008 4.120 0.241 0.000 0.243 555 V C 1.884 177.908 176.094 -0.117 0.000 1.035 555 V CA 2.089 64.307 62.300 -0.137 0.000 1.035 555 V CB -0.628 31.172 31.823 -0.038 0.000 0.673 555 V HN 0.415 nan 8.190 nan 0.000 0.457 556 N N 0.014 118.683 118.700 -0.052 0.000 2.149 556 N HA -0.264 4.620 4.740 0.241 0.000 0.188 556 N C 1.819 177.296 175.510 -0.055 0.000 1.019 556 N CA 1.390 54.417 53.050 -0.039 0.000 0.857 556 N CB -0.082 38.398 38.487 -0.011 0.000 0.997 556 N HN 0.522 nan 8.380 nan 0.000 0.426 557 E N 1.204 121.367 120.200 -0.062 0.000 2.035 557 E HA -0.198 4.296 4.350 0.241 0.000 0.204 557 E C 1.691 178.223 176.600 -0.114 0.000 1.025 557 E CA 1.359 57.721 56.400 -0.063 0.000 0.835 557 E CB -0.258 29.420 29.700 -0.037 0.000 0.764 557 E HN 0.149 nan 8.360 nan 0.000 0.457 558 L N 0.578 121.666 121.223 -0.224 0.000 2.056 558 L HA -0.117 4.367 4.340 0.241 0.000 0.207 558 L C 2.721 179.516 176.870 -0.125 0.000 1.078 558 L CA 2.231 56.946 54.840 -0.208 0.000 0.749 558 L CB -1.417 40.447 42.059 -0.324 0.000 0.901 558 L HN 0.460 nan 8.230 nan 0.000 0.433 559 T N -3.422 111.065 114.554 -0.112 0.000 2.778 559 T HA -0.310 4.184 4.350 0.241 0.000 0.269 559 T C 1.806 176.474 174.700 -0.053 0.000 1.050 559 T CA 1.507 63.563 62.100 -0.073 0.000 1.137 559 T CB -0.297 68.535 68.868 -0.060 0.000 0.860 559 T HN 0.235 nan 8.240 nan 0.000 0.468 560 Q N 1.875 121.643 119.800 -0.052 0.000 1.941 560 Q HA 0.031 4.515 4.340 0.241 0.000 0.201 560 Q C 2.380 178.361 176.000 -0.032 0.000 0.982 560 Q CA 1.863 57.646 55.803 -0.034 0.000 0.839 560 Q CB -0.602 28.120 28.738 -0.028 0.000 0.904 560 Q HN 0.574 nan 8.270 nan 0.000 0.427 561 K N -0.666 119.711 120.400 -0.038 0.000 2.144 561 K HA -0.210 4.254 4.320 0.241 0.000 0.209 561 K C 1.848 178.430 176.600 -0.030 0.000 1.047 561 K CA 1.548 57.816 56.287 -0.031 0.000 0.927 561 K CB -0.200 32.278 32.500 -0.037 0.000 0.716 561 K HN 0.201 nan 8.250 nan 0.000 0.454 562 L N 0.079 121.279 121.223 -0.039 0.000 2.156 562 L HA -0.070 4.414 4.340 0.241 0.000 0.208 562 L C 2.385 179.243 176.870 -0.021 0.000 1.095 562 L CA 1.363 56.183 54.840 -0.033 0.000 0.770 562 L CB -0.655 41.379 42.059 -0.042 0.000 0.914 562 L HN 0.095 nan 8.230 nan 0.000 0.439 563 S N -0.486 115.202 115.700 -0.020 0.000 2.383 563 S HA -0.127 4.487 4.470 0.241 0.000 0.227 563 S C 1.795 176.391 174.600 -0.007 0.000 1.026 563 S CA 1.206 59.399 58.200 -0.012 0.000 0.981 563 S CB -0.202 62.991 63.200 -0.012 0.000 0.818 563 S HN 0.524 nan 8.310 nan 0.000 0.472 564 N N 1.803 120.497 118.700 -0.009 0.000 2.300 564 N HA 0.068 4.952 4.740 0.241 0.000 0.179 564 N C 1.762 177.270 175.510 -0.005 0.000 1.016 564 N CA 1.039 54.086 53.050 -0.006 0.000 0.876 564 N CB -0.649 37.834 38.487 -0.007 0.000 0.979 564 N HN 0.468 nan 8.380 nan 0.000 0.432 565 A N 0.657 123.472 122.820 -0.008 0.000 2.125 565 A HA 0.189 4.654 4.320 0.241 0.000 0.219 565 A C 1.489 179.073 177.584 -0.000 0.000 1.156 565 A CA 1.259 53.292 52.037 -0.006 0.000 0.671 565 A CB -0.637 18.355 19.000 -0.012 0.000 0.794 565 A HN 0.382 nan 8.150 nan 0.000 0.459 566 G N -1.371 107.430 108.800 0.002 0.000 2.203 566 G HA2 -0.177 3.928 3.960 0.241 0.000 0.231 566 G HA3 -0.177 3.928 3.960 0.241 0.000 0.231 566 G C -0.144 174.765 174.900 0.014 0.000 1.058 566 G CA 0.151 45.256 45.100 0.008 0.000 0.781 566 G HN 0.473 nan 8.290 nan 0.000 0.496 567 I N 0.339 120.914 120.570 0.009 0.000 2.378 567 I HA 0.339 4.654 4.170 0.241 0.000 0.291 567 I C 1.024 177.148 176.117 0.011 0.000 0.992 567 I CA -1.004 60.305 61.300 0.016 0.000 1.154 567 I CB 1.316 39.322 38.000 0.010 0.000 1.315 567 I HN 0.014 nan 8.210 nan 0.000 0.448 568 R N 5.053 125.563 120.500 0.017 0.000 2.630 568 R HA 0.155 4.639 4.340 0.241 0.000 0.286 568 R C -0.479 175.821 176.300 -0.000 0.000 1.391 568 R CA 0.042 56.147 56.100 0.007 0.000 1.027 568 R CB 0.044 30.347 30.300 0.005 0.000 1.099 568 R HN 0.375 nan 8.270 nan 0.000 0.525 569 V N 2.442 122.350 119.914 -0.010 0.000 3.046 569 V HA 0.555 4.819 4.120 0.241 0.000 0.316 569 V C -0.871 175.202 176.094 -0.035 0.000 1.104 569 V CA -0.737 61.549 62.300 -0.024 0.000 1.006 569 V CB 2.249 34.056 31.823 -0.026 0.000 1.058 569 V HN 0.577 nan 8.190 nan 0.000 0.440 570 K N 2.800 123.166 120.400 -0.056 0.000 2.532 570 K HA 0.760 5.224 4.320 0.241 0.000 0.265 570 K C -1.361 175.198 176.600 -0.068 0.000 0.948 570 K CA -0.568 55.685 56.287 -0.057 0.000 0.842 570 K CB 2.349 34.810 32.500 -0.064 0.000 1.392 570 K HN 0.869 nan 8.250 nan 0.000 0.436 571 A N 1.264 124.058 122.820 -0.044 0.000 2.303 571 A HA 0.305 4.769 4.320 0.241 0.000 0.320 571 A C -0.927 176.652 177.584 -0.009 0.000 1.192 571 A CA -0.409 51.608 52.037 -0.033 0.000 0.821 571 A CB 0.680 19.662 19.000 -0.029 0.000 1.188 571 A HN 0.605 nan 8.150 nan 0.000 0.492 572 D N 3.391 123.801 120.400 0.015 0.000 2.493 572 D HA 0.303 5.087 4.640 0.241 0.000 0.235 572 D C 0.446 176.765 176.300 0.031 0.000 1.117 572 D CA -0.124 53.910 54.000 0.058 0.000 0.930 572 D CB 0.370 41.284 40.800 0.190 0.000 1.010 572 D HN 0.484 nan 8.370 nan 0.000 0.514 573 L N 2.014 123.245 121.223 0.013 0.000 2.558 573 L HA 0.192 4.676 4.340 0.241 0.000 0.225 573 L C 1.411 178.281 176.870 0.000 0.000 1.128 573 L CA -0.156 54.690 54.840 0.010 0.000 0.868 573 L CB -0.059 42.005 42.059 0.008 0.000 1.006 573 L HN 0.084 nan 8.230 nan 0.000 0.454 574 R N 1.105 121.596 120.500 -0.015 0.000 2.595 574 R HA -0.203 4.282 4.340 0.241 0.000 0.269 574 R C 0.509 176.791 176.300 -0.030 0.000 0.977 574 R CA 0.251 56.328 56.100 -0.037 0.000 1.093 574 R CB -0.061 30.189 30.300 -0.084 0.000 0.904 574 R HN 0.036 nan 8.270 nan 0.000 0.425 575 N N 1.635 120.320 118.700 -0.026 0.000 2.739 575 N HA 0.010 4.895 4.740 0.241 0.000 0.266 575 N C -1.272 174.233 175.510 -0.009 0.000 1.168 575 N CA 0.224 53.269 53.050 -0.008 0.000 1.055 575 N CB 0.339 38.827 38.487 0.001 0.000 1.393 575 N HN 0.373 nan 8.380 nan 0.000 0.514 576 E N 0.683 120.878 120.200 -0.009 0.000 2.413 576 E HA 0.343 4.837 4.350 0.241 0.000 0.277 576 E C -1.174 175.460 176.600 0.056 0.000 0.958 576 E CA -0.762 55.646 56.400 0.014 0.000 0.779 576 E CB 1.084 30.718 29.700 -0.110 0.000 1.278 576 E HN 0.178 nan 8.360 nan 0.000 0.456 577 K N 2.437 122.909 120.400 0.121 0.000 2.412 577 K HA 0.138 4.602 4.320 0.241 0.000 0.281 577 K C 1.235 177.908 176.600 0.121 0.000 1.027 577 K CA 0.144 56.499 56.287 0.114 0.000 0.989 577 K CB 0.431 33.005 32.500 0.123 0.000 0.935 577 K HN 0.575 nan 8.250 nan 0.000 0.475 578 I N 3.163 123.785 120.570 0.087 0.000 2.248 578 I HA -0.273 4.042 4.170 0.241 0.000 0.248 578 I C 1.764 177.946 176.117 0.108 0.000 1.107 578 I CA 2.004 63.355 61.300 0.085 0.000 1.373 578 I CB -0.161 37.882 38.000 0.072 0.000 1.055 578 I HN 0.901 nan 8.210 nan 0.000 0.418 579 G N 0.540 109.404 108.800 0.107 0.000 2.440 579 G HA2 -0.349 3.755 3.960 0.241 0.000 0.218 579 G HA3 -0.349 3.755 3.960 0.241 0.000 0.218 579 G C 1.496 176.492 174.900 0.160 0.000 1.154 579 G CA 0.827 45.988 45.100 0.102 0.000 0.767 579 G HN 0.449 nan 8.290 nan 0.000 0.552 580 F N 1.976 121.920 119.950 -0.010 0.000 2.075 580 F HA 0.008 4.679 4.527 0.241 0.000 0.297 580 F C 2.596 178.357 175.800 -0.065 0.000 1.113 580 F CA 1.438 59.419 58.000 -0.032 0.000 1.218 580 F CB -0.690 38.290 39.000 -0.033 0.000 0.984 580 F HN 0.105 nan 8.300 nan 0.000 0.472 581 K N 0.127 120.617 120.400 0.151 0.000 2.015 581 K HA -0.226 4.238 4.320 0.241 0.000 0.216 581 K C 1.969 178.576 176.600 0.012 0.000 1.052 581 K CA 2.134 58.380 56.287 -0.067 0.000 0.937 581 K CB -0.542 31.964 32.500 0.009 0.000 0.719 581 K HN 0.230 nan 8.250 nan 0.000 0.446 582 I N 1.300 121.938 120.570 0.112 0.000 2.248 582 I HA -0.286 4.028 4.170 0.241 0.000 0.248 582 I C 2.424 178.606 176.117 0.108 0.000 1.107 582 I CA 1.444 62.819 61.300 0.126 0.000 1.373 582 I CB -1.255 36.810 38.000 0.108 0.000 1.055 582 I HN 0.285 nan 8.210 nan 0.000 0.418 583 R N 1.249 121.820 120.500 0.119 0.000 2.126 583 R HA -0.225 4.259 4.340 0.241 0.000 0.224 583 R C 2.223 178.577 176.300 0.090 0.000 1.128 583 R CA 2.089 58.251 56.100 0.103 0.000 0.895 583 R CB -0.601 29.759 30.300 0.100 0.000 0.817 583 R HN 0.339 nan 8.270 nan 0.000 0.435 584 E N -0.557 119.716 120.200 0.122 0.000 2.149 584 E HA -0.294 4.200 4.350 0.241 0.000 0.215 584 E C 1.910 178.489 176.600 -0.036 0.000 1.055 584 E CA 2.343 58.756 56.400 0.023 0.000 0.870 584 E CB -0.231 29.400 29.700 -0.114 0.000 0.764 584 E HN 0.577 nan 8.360 nan 0.000 0.463 585 H N -1.669 117.435 119.070 0.057 0.000 2.457 585 H HA -0.019 4.682 4.556 0.240 0.000 0.294 585 H C 2.144 177.473 175.328 0.003 0.000 1.064 585 H CA 1.218 57.277 56.048 0.020 0.000 1.330 585 H CB 0.167 29.938 29.762 0.015 0.000 1.395 585 H HN 0.135 nan 8.280 nan 0.000 0.541 586 T N 1.408 116.034 114.554 0.119 0.000 2.737 586 T HA -0.089 4.405 4.350 0.241 0.000 0.265 586 T C 1.906 176.620 174.700 0.023 0.000 1.038 586 T CA 1.177 63.319 62.100 0.068 0.000 1.144 586 T CB -0.186 68.731 68.868 0.082 0.000 0.866 586 T HN 0.361 nan 8.240 nan 0.000 0.434 587 L N -0.473 120.774 121.223 0.040 0.000 2.622 587 L HA 0.344 4.828 4.340 0.241 0.000 0.233 587 L C 2.261 179.125 176.870 -0.011 0.000 1.156 587 L CA 0.742 55.595 54.840 0.023 0.000 0.866 587 L CB -0.448 41.636 42.059 0.042 0.000 0.980 587 L HN -0.038 nan 8.230 nan 0.000 0.448 588 R N 0.500 121.001 120.500 0.002 0.000 2.254 588 R HA 0.089 4.573 4.340 0.241 0.000 0.195 588 R C 0.455 176.710 176.300 -0.075 0.000 0.957 588 R CA 0.152 56.259 56.100 0.010 0.000 1.024 588 R CB 0.248 30.608 30.300 0.099 0.000 0.952 588 R HN 0.210 nan 8.270 nan 0.000 0.484 589 R N -1.668 118.733 120.500 -0.165 0.000 3.862 589 R HA -0.104 4.381 4.340 0.241 0.000 0.398 589 R C -0.767 175.406 176.300 -0.212 0.000 1.110 589 R CA 0.777 56.663 56.100 -0.357 0.000 1.010 589 R CB -3.335 26.628 30.300 -0.561 0.000 1.613 589 R HN 0.129 nan 8.270 nan 0.000 0.530 590 V N 2.295 122.152 119.914 -0.094 0.000 2.475 590 V HA -0.031 4.234 4.120 0.241 0.000 0.292 590 V C -0.673 175.348 176.094 -0.121 0.000 1.003 590 V CA -0.354 61.899 62.300 -0.078 0.000 1.120 590 V CB 0.564 32.352 31.823 -0.058 0.000 0.937 590 V HN 0.001 nan 8.190 nan 0.000 0.476 591 P HA -0.126 nan 4.420 nan 0.000 0.217 591 P C -0.415 176.472 177.300 -0.688 0.000 1.148 591 P CA 1.634 64.498 63.100 -0.394 0.000 0.834 591 P CB 0.040 31.546 31.700 -0.324 0.000 0.783 592 Y N -2.726 117.580 120.300 0.010 0.000 2.513 592 Y HA 0.487 5.181 4.550 0.240 0.000 0.340 592 Y C -0.055 175.844 175.900 -0.003 0.000 1.055 592 Y CA -0.906 57.202 58.100 0.013 0.000 1.020 592 Y CB 1.314 39.780 38.460 0.011 0.000 1.301 592 Y HN -0.325 nan 8.280 nan 0.000 0.453 593 M N 4.507 124.224 119.600 0.195 0.000 2.326 593 M HA 0.595 5.220 4.480 0.241 0.000 0.306 593 M C -1.548 174.814 176.300 0.102 0.000 1.054 593 M CA -0.514 54.854 55.300 0.112 0.000 0.922 593 M CB 2.248 34.915 32.600 0.111 0.000 1.632 593 M HN 0.401 nan 8.290 nan 0.000 0.436 594 L N 3.419 124.678 121.223 0.061 0.000 2.319 594 L HA 0.612 5.096 4.340 0.241 0.000 0.281 594 L C -0.755 176.142 176.870 0.045 0.000 1.005 594 L CA -0.933 53.932 54.840 0.042 0.000 0.828 594 L CB 1.772 43.833 42.059 0.004 0.000 1.227 594 L HN 0.417 nan 8.230 nan 0.000 0.415 595 V N 2.192 122.141 119.914 0.059 0.000 2.465 595 V HA 0.257 4.521 4.120 0.241 0.000 0.279 595 V C -0.273 175.869 176.094 0.080 0.000 1.045 595 V CA -0.277 62.064 62.300 0.068 0.000 0.938 595 V CB 1.518 33.384 31.823 0.071 0.000 0.986 595 V HN 0.828 nan 8.190 nan 0.000 0.467 596 C N 5.065 124.420 119.300 0.092 0.000 2.386 596 C HA 0.764 5.368 4.460 0.241 0.000 0.318 596 C C 0.849 175.922 174.990 0.139 0.000 1.128 596 C CA -0.704 58.406 59.018 0.154 0.000 1.438 596 C CB -0.047 27.798 27.740 0.174 0.000 1.987 596 C HN 1.060 nan 8.230 nan 0.000 0.426 597 G N 1.786 110.653 108.800 0.112 0.000 2.667 597 G HA2 0.358 4.462 3.960 0.241 0.000 0.310 597 G HA3 0.358 4.462 3.960 0.241 0.000 0.310 597 G C 0.462 175.391 174.900 0.048 0.000 1.259 597 G CA -0.190 44.954 45.100 0.073 0.000 1.019 597 G HN 0.586 nan 8.290 nan 0.000 0.496 598 D N -0.349 120.064 120.400 0.023 0.000 2.133 598 D HA -0.176 4.608 4.640 0.241 0.000 0.192 598 D C 2.068 178.350 176.300 -0.030 0.000 1.001 598 D CA 1.262 55.256 54.000 -0.010 0.000 0.844 598 D CB 0.070 40.866 40.800 -0.006 0.000 0.944 598 D HN 0.487 nan 8.370 nan 0.000 0.447 599 K N 0.682 121.078 120.400 -0.007 0.000 2.034 599 K HA -0.245 4.219 4.320 0.241 0.000 0.214 599 K C 1.909 178.496 176.600 -0.022 0.000 1.051 599 K CA 1.704 57.985 56.287 -0.010 0.000 0.931 599 K CB 0.049 32.555 32.500 0.010 0.000 0.715 599 K HN -0.058 nan 8.250 nan 0.000 0.446 600 E N 0.055 120.260 120.200 0.007 0.000 2.268 600 E HA -0.105 4.389 4.350 0.241 0.000 0.195 600 E C 1.806 178.330 176.600 -0.127 0.000 0.995 600 E CA 0.744 57.162 56.400 0.031 0.000 0.836 600 E CB 0.030 29.824 29.700 0.157 0.000 0.763 600 E HN 0.131 nan 8.360 nan 0.000 0.491 601 V N 1.913 121.651 119.914 -0.293 0.000 2.343 601 V HA -0.182 4.083 4.120 0.241 0.000 0.247 601 V C 1.177 176.971 176.094 -0.501 0.000 1.051 601 V CA 1.652 63.500 62.300 -0.754 0.000 1.036 601 V CB -0.538 31.016 31.823 -0.449 0.000 0.654 601 V HN 0.346 nan 8.190 nan 0.000 0.451 602 E N -0.216 119.836 120.200 -0.245 0.000 2.364 602 E HA 0.314 4.808 4.350 0.241 0.000 0.270 602 E C 0.337 176.876 176.600 -0.101 0.000 1.398 602 E CA 0.167 56.477 56.400 -0.151 0.000 1.721 602 E CB 0.751 30.393 29.700 -0.096 0.000 1.525 602 E HN 0.513 nan 8.360 nan 0.000 0.446 603 S N -0.992 114.644 115.700 -0.107 0.000 2.364 603 S HA 0.261 4.875 4.470 0.241 0.000 0.274 603 S C 1.344 175.945 174.600 0.002 0.000 1.016 603 S CA -0.069 58.109 58.200 -0.036 0.000 1.332 603 S CB 0.880 64.073 63.200 -0.011 0.000 1.056 603 S HN 0.482 nan 8.310 nan 0.000 0.525 604 G N 2.349 111.153 108.800 0.007 0.000 2.189 604 G HA2 -0.288 3.817 3.960 0.241 0.000 0.267 604 G HA3 -0.288 3.817 3.960 0.241 0.000 0.267 604 G C 0.012 175.022 174.900 0.184 0.000 0.975 604 G CA 0.766 45.953 45.100 0.145 0.000 0.644 604 G HN 0.356 nan 8.290 nan 0.000 0.537 605 K N -0.172 120.310 120.400 0.136 0.000 2.090 605 K HA 0.709 5.174 4.320 0.241 0.000 0.250 605 K C 0.234 176.925 176.600 0.150 0.000 1.004 605 K CA -0.456 55.895 56.287 0.107 0.000 0.919 605 K CB 1.956 34.493 32.500 0.062 0.000 1.045 605 K HN 0.391 nan 8.250 nan 0.000 0.471 606 V N 0.027 119.995 119.914 0.089 0.000 2.577 606 V HA 0.371 4.635 4.120 0.241 0.000 0.303 606 V C -0.280 175.847 176.094 0.055 0.000 1.042 606 V CA -1.504 60.842 62.300 0.076 0.000 0.872 606 V CB 1.565 33.401 31.823 0.022 0.000 0.998 606 V HN 0.782 nan 8.190 nan 0.000 0.423 607 A N 4.396 127.254 122.820 0.065 0.000 2.475 607 A HA 0.553 5.017 4.320 0.241 0.000 0.293 607 A C 0.018 177.634 177.584 0.054 0.000 1.252 607 A CA 0.007 52.079 52.037 0.057 0.000 0.920 607 A CB -0.285 18.753 19.000 0.063 0.000 1.125 607 A HN 0.794 nan 8.150 nan 0.000 0.528 608 V N 3.338 123.280 119.914 0.048 0.000 2.785 608 V HA 0.716 4.981 4.120 0.241 0.000 0.300 608 V C 0.323 176.473 176.094 0.093 0.000 1.062 608 V CA -0.255 62.080 62.300 0.057 0.000 1.029 608 V CB 1.368 33.203 31.823 0.021 0.000 1.024 608 V HN 1.117 nan 8.190 nan 0.000 0.477 609 R N 1.176 121.761 120.500 0.142 0.000 2.725 609 R HA 0.354 4.838 4.340 0.241 0.000 0.276 609 R C -0.643 175.772 176.300 0.191 0.000 1.189 609 R CA -0.112 56.075 56.100 0.146 0.000 1.083 609 R CB 0.521 30.886 30.300 0.107 0.000 1.262 609 R HN 0.667 nan 8.270 nan 0.000 0.415 610 T N 1.395 116.064 114.554 0.191 0.000 2.724 610 T HA 0.061 4.555 4.350 0.241 0.000 0.324 610 T C 1.233 175.962 174.700 0.049 0.000 1.071 610 T CA 0.467 62.629 62.100 0.104 0.000 1.061 610 T CB 0.504 69.419 68.868 0.079 0.000 0.990 610 T HN 0.782 nan 8.240 nan 0.000 0.543 611 R N 1.895 122.383 120.500 -0.019 0.000 2.115 611 R HA 0.042 4.526 4.340 0.241 0.000 0.226 611 R C 2.015 178.374 176.300 0.098 0.000 1.100 611 R CA 0.537 56.656 56.100 0.031 0.000 0.980 611 R CB -0.188 30.103 30.300 -0.015 0.000 0.875 611 R HN 0.439 nan 8.270 nan 0.000 0.445 612 R N 0.483 121.043 120.500 0.101 0.000 2.293 612 R HA -0.010 4.474 4.340 0.241 0.000 0.219 612 R C 1.390 177.737 176.300 0.078 0.000 1.091 612 R CA 1.202 57.365 56.100 0.104 0.000 1.004 612 R CB -0.254 30.089 30.300 0.072 0.000 0.865 612 R HN 0.719 nan 8.270 nan 0.000 0.469 613 G N 0.592 109.437 108.800 0.076 0.000 2.339 613 G HA2 -0.304 3.801 3.960 0.241 0.000 0.209 613 G HA3 -0.304 3.801 3.960 0.241 0.000 0.209 613 G C 0.204 175.145 174.900 0.068 0.000 1.015 613 G CA 0.027 45.168 45.100 0.069 0.000 0.635 613 G HN 0.320 nan 8.290 nan 0.000 0.499 614 K N 1.897 122.338 120.400 0.067 0.000 2.320 614 K HA 0.138 4.603 4.320 0.241 0.000 0.269 614 K C -0.053 176.594 176.600 0.078 0.000 1.182 614 K CA 0.507 56.834 56.287 0.067 0.000 1.190 614 K CB -0.301 32.240 32.500 0.069 0.000 0.850 614 K HN 0.366 nan 8.250 nan 0.000 0.467 615 D N 4.585 125.026 120.400 0.067 0.000 2.389 615 D HA -0.070 4.715 4.640 0.241 0.000 0.263 615 D C 0.682 177.022 176.300 0.067 0.000 1.255 615 D CA 0.104 54.145 54.000 0.068 0.000 0.914 615 D CB 0.524 41.357 40.800 0.056 0.000 1.116 615 D HN 0.531 nan 8.370 nan 0.000 0.502 616 L N 3.713 124.982 121.223 0.077 0.000 2.612 616 L HA 0.266 4.750 4.340 0.241 0.000 0.230 616 L C 1.284 178.183 176.870 0.047 0.000 1.140 616 L CA 0.103 54.982 54.840 0.066 0.000 0.896 616 L CB -1.061 41.044 42.059 0.077 0.000 1.065 616 L HN 0.754 nan 8.230 nan 0.000 0.447 617 G N 0.818 109.646 108.800 0.047 0.000 2.915 617 G HA2 -0.252 3.852 3.960 0.241 0.000 0.686 617 G HA3 -0.252 3.852 3.960 0.241 0.000 0.686 617 G C 0.193 175.114 174.900 0.035 0.000 1.414 617 G CA -0.089 45.034 45.100 0.039 0.000 1.053 617 G HN 0.450 nan 8.290 nan 0.000 0.598 618 S N 1.648 117.370 115.700 0.036 0.000 2.561 618 S HA 0.453 5.067 4.470 0.241 0.000 0.294 618 S C 0.539 175.155 174.600 0.027 0.000 1.294 618 S CA 1.166 59.388 58.200 0.036 0.000 1.055 618 S CB 0.555 63.780 63.200 0.042 0.000 0.819 618 S HN 2.070 nan 8.310 nan 0.000 0.503 619 M N 0.102 119.716 119.600 0.024 0.000 2.644 619 M HA 0.515 5.139 4.480 0.241 0.000 0.273 619 M C -1.049 175.261 176.300 0.017 0.000 1.253 619 M CA -0.971 54.338 55.300 0.015 0.000 0.852 619 M CB 1.337 33.938 32.600 0.001 0.000 1.708 619 M HN 0.522 nan 8.290 nan 0.000 0.471 620 D N 1.242 121.650 120.400 0.013 0.000 2.571 620 D HA 0.041 4.825 4.640 0.241 0.000 0.231 620 D C 0.784 177.088 176.300 0.006 0.000 1.133 620 D CA 0.286 54.296 54.000 0.016 0.000 0.862 620 D CB 1.486 42.292 40.800 0.009 0.000 1.179 620 D HN 0.503 nan 8.370 nan 0.000 0.474 621 V N 4.872 124.796 119.914 0.016 0.000 2.214 621 V HA -0.313 3.952 4.120 0.241 0.000 0.245 621 V C 2.214 178.298 176.094 -0.017 0.000 1.047 621 V CA 1.789 64.088 62.300 -0.002 0.000 0.998 621 V CB -0.555 31.273 31.823 0.008 0.000 0.633 621 V HN 0.638 nan 8.190 nan 0.000 0.446 622 N N -0.010 118.685 118.700 -0.008 0.000 2.091 622 N HA -0.279 4.606 4.740 0.241 0.000 0.193 622 N C 1.839 177.337 175.510 -0.020 0.000 1.021 622 N CA 1.960 55.002 53.050 -0.013 0.000 0.862 622 N CB -0.536 37.948 38.487 -0.005 0.000 1.018 622 N HN 0.686 nan 8.380 nan 0.000 0.429 623 E N 1.082 121.271 120.200 -0.017 0.000 2.065 623 E HA -0.213 4.281 4.350 0.241 0.000 0.201 623 E C 2.055 178.629 176.600 -0.044 0.000 1.016 623 E CA 2.294 58.680 56.400 -0.023 0.000 0.818 623 E CB 0.009 29.700 29.700 -0.016 0.000 0.749 623 E HN 0.269 nan 8.360 nan 0.000 0.453 624 V N -0.391 119.488 119.914 -0.058 0.000 2.287 624 V HA -0.263 4.002 4.120 0.241 0.000 0.248 624 V C 2.344 178.377 176.094 -0.100 0.000 1.053 624 V CA 1.887 64.126 62.300 -0.103 0.000 1.027 624 V CB -0.796 30.960 31.823 -0.112 0.000 0.646 624 V HN 0.271 nan 8.190 nan 0.000 0.447 625 I N 0.865 121.394 120.570 -0.067 0.000 2.039 625 I HA -0.293 4.021 4.170 0.241 0.000 0.233 625 I C 2.934 179.027 176.117 -0.040 0.000 1.040 625 I CA 2.641 63.911 61.300 -0.050 0.000 1.308 625 I CB -0.816 37.163 38.000 -0.034 0.000 1.035 625 I HN 0.359 nan 8.210 nan 0.000 0.392 626 E N 0.866 121.048 120.200 -0.030 0.000 2.136 626 E HA -0.309 4.185 4.350 0.241 0.000 0.202 626 E C 2.124 178.711 176.600 -0.022 0.000 1.019 626 E CA 1.674 58.062 56.400 -0.020 0.000 0.819 626 E CB -0.232 29.458 29.700 -0.016 0.000 0.739 626 E HN 0.486 nan 8.360 nan 0.000 0.458 627 K N 0.394 120.772 120.400 -0.037 0.000 2.062 627 K HA -0.057 4.407 4.320 0.241 0.000 0.205 627 K C 2.271 178.849 176.600 -0.037 0.000 1.051 627 K CA 0.806 57.069 56.287 -0.039 0.000 0.941 627 K CB -0.091 32.372 32.500 -0.062 0.000 0.719 627 K HN 0.089 nan 8.250 nan 0.000 0.440 628 L N 1.441 122.624 121.223 -0.067 0.000 1.994 628 L HA -0.259 4.225 4.340 0.241 0.000 0.208 628 L C 2.614 179.496 176.870 0.020 0.000 1.071 628 L CA 1.460 56.279 54.840 -0.036 0.000 0.745 628 L CB -0.616 41.407 42.059 -0.059 0.000 0.892 628 L HN 0.261 nan 8.230 nan 0.000 0.431 629 Q N -0.411 119.392 119.800 0.005 0.000 2.077 629 Q HA -0.329 4.155 4.340 0.241 0.000 0.206 629 Q C 2.158 178.168 176.000 0.016 0.000 0.989 629 Q CA 1.959 57.770 55.803 0.014 0.000 0.853 629 Q CB -0.384 28.355 28.738 0.002 0.000 0.907 629 Q HN 0.402 nan 8.270 nan 0.000 0.418 630 Q N 1.459 121.265 119.800 0.010 0.000 2.045 630 Q HA -0.228 4.256 4.340 0.241 0.000 0.206 630 Q C 1.724 177.738 176.000 0.022 0.000 0.991 630 Q CA 2.021 57.830 55.803 0.010 0.000 0.851 630 Q CB -0.271 28.472 28.738 0.008 0.000 0.911 630 Q HN 0.446 nan 8.270 nan 0.000 0.418 631 E N -0.717 119.511 120.200 0.046 0.000 2.110 631 E HA -0.145 4.349 4.350 0.241 0.000 0.193 631 E C 1.979 178.629 176.600 0.083 0.000 0.988 631 E CA 1.303 57.752 56.400 0.080 0.000 0.804 631 E CB -0.119 29.663 29.700 0.138 0.000 0.745 631 E HN 0.534 nan 8.360 nan 0.000 0.458 632 I N 0.007 120.628 120.570 0.085 0.000 2.193 632 I HA -0.211 4.103 4.170 0.241 0.000 0.240 632 I C 2.635 178.758 176.117 0.010 0.000 1.084 632 I CA 0.746 62.107 61.300 0.102 0.000 1.365 632 I CB -0.330 37.735 38.000 0.108 0.000 1.064 632 I HN -0.006 nan 8.210 nan 0.000 0.410 633 R N 0.906 121.403 120.500 -0.004 0.000 2.139 633 R HA -0.164 4.321 4.340 0.241 0.000 0.243 633 R C 2.196 178.443 176.300 -0.088 0.000 1.145 633 R CA 1.939 58.017 56.100 -0.038 0.000 0.976 633 R CB -0.251 30.037 30.300 -0.020 0.000 0.866 633 R HN 0.481 nan 8.270 nan 0.000 0.449 634 S N -0.522 115.128 115.700 -0.083 0.000 2.556 634 S HA 0.131 4.745 4.470 0.241 0.000 0.216 634 S C 0.344 174.817 174.600 -0.211 0.000 0.970 634 S CA -0.416 57.719 58.200 -0.107 0.000 0.912 634 S CB 0.223 63.396 63.200 -0.045 0.000 0.790 634 S HN 0.222 nan 8.310 nan 0.000 0.504 635 R N 1.136 121.435 120.500 -0.336 0.000 3.405 635 R HA -0.131 4.353 4.340 0.241 0.000 0.258 635 R C -0.220 175.925 176.300 -0.258 0.000 1.030 635 R CA 0.691 56.339 56.100 -0.753 0.000 0.691 635 R CB -2.490 26.822 30.300 -1.647 0.000 1.093 635 R HN 0.490 nan 8.270 nan 0.000 0.448 636 S N -0.146 115.541 115.700 -0.023 0.000 2.565 636 S HA 0.287 4.901 4.470 0.241 0.000 0.276 636 S C 1.463 176.155 174.600 0.152 0.000 1.326 636 S CA -0.713 57.522 58.200 0.058 0.000 1.045 636 S CB 0.784 64.021 63.200 0.062 0.000 0.918 636 S HN 0.308 nan 8.310 nan 0.000 0.505 637 L N 3.618 124.929 121.223 0.148 0.000 2.131 637 L HA 0.164 4.649 4.340 0.241 0.000 0.206 637 L C 1.309 178.275 176.870 0.160 0.000 1.087 637 L CA 0.827 55.783 54.840 0.193 0.000 0.767 637 L CB -0.676 41.511 42.059 0.213 0.000 0.917 637 L HN 0.582 nan 8.230 nan 0.000 0.441 638 K N 1.599 122.074 120.400 0.124 0.000 2.218 638 K HA 0.221 4.686 4.320 0.241 0.000 0.276 638 K C -0.441 176.234 176.600 0.124 0.000 1.022 638 K CA -0.192 56.160 56.287 0.108 0.000 0.946 638 K CB 1.070 33.620 32.500 0.084 0.000 1.000 638 K HN 0.222 nan 8.250 nan 0.000 0.468 639 Q N 1.124 120.999 119.800 0.125 0.000 2.308 639 Q HA 0.237 4.721 4.340 0.241 0.000 0.207 639 Q C -0.259 175.872 176.000 0.219 0.000 1.035 639 Q CA -1.039 54.881 55.803 0.194 0.000 1.008 639 Q CB 0.351 29.146 28.738 0.096 0.000 1.168 639 Q HN 0.382 nan 8.270 nan 0.000 0.565 640 L N 1.781 123.197 121.223 0.322 0.000 2.499 640 L HA -0.063 4.421 4.340 0.241 0.000 0.273 640 L C 0.439 177.397 176.870 0.146 0.000 1.195 640 L CA 1.081 56.029 54.840 0.180 0.000 0.882 640 L CB -0.352 41.768 42.059 0.102 0.000 1.133 640 L HN 0.716 nan 8.230 nan 0.000 0.483 641 E N -0.507 119.749 120.200 0.094 0.000 3.181 641 E HA -0.233 4.261 4.350 0.241 0.000 0.293 641 E C -0.243 176.400 176.600 0.072 0.000 0.936 641 E CA 1.447 57.892 56.400 0.075 0.000 0.975 641 E CB -0.739 29.005 29.700 0.074 0.000 1.496 641 E HN 0.803 nan 8.360 nan 0.000 0.429 642 E N 0.000 120.246 120.200 0.076 0.000 2.725 642 E HA 0.000 4.494 4.350 0.241 0.000 0.291 642 E CA 0.000 56.437 56.400 0.062 0.000 0.976 642 E CB 0.000 29.740 29.700 0.067 0.000 0.812 642 E HN 0.000 nan 8.360 nan 0.000 0.440