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_A DATA FIRST_RESID 242 DATA SEQUENCE RDHRKIGKQL DLYHMQEEAP GMVFWHNDGW TIFRELEVFV RSKLKEYQYQ DATA SEQUENCE EVKGPFMMDR VLWEKTGHWD NYKDAMFTTS SENREYCIKP MNCPGHVQIF DATA SEQUENCE NQGLKSYRDL PLRMAEFGSC HRNEPSGSLH GLMRVRGFTQ DDAHIFCTEE DATA SEQUENCE QIRDEVNGCI RLVYDMYSTF GFEKIVVKLS TRPEKRIGSD EMWDRAEADL DATA SEQUENCE AVALEENNIP FEYQLGEGAF YGPKIEFTLY DCLDRAWQCG TVQLDFSLPS DATA SEQUENCE RLSASYVGED NERKVPVMIH RAILGSMERF IGILTEEFAG FFPTWLAPVQ DATA SEQUENCE VVIMNITDSQ SEYVNELTQK LSNAGIRVKA DLRNEKIGFK IREHTLRRVP DATA SEQUENCE YMLVCGDKEV ESGKVAVRTR RGKDLGSMDV NEVIEKLQQE IRSRSLKQLE DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 242 R HA 0.000 nan 4.340 nan 0.000 0.208 242 R C 0.000 176.352 176.300 0.086 0.000 0.893 242 R CA 0.000 56.138 56.100 0.064 0.000 0.921 242 R CB 0.000 30.332 30.300 0.054 0.000 0.687 243 D N 1.128 121.566 120.400 0.064 0.000 2.348 243 D HA 0.042 4.681 4.640 -0.002 0.000 0.253 243 D C 1.586 177.896 176.300 0.017 0.000 1.161 243 D CA 0.180 54.211 54.000 0.052 0.000 0.876 243 D CB 0.671 41.467 40.800 -0.007 0.000 1.160 243 D HN 0.490 nan 8.370 nan 0.000 0.459 244 H N 4.682 123.803 119.070 0.085 0.000 2.289 244 H HA -0.178 4.377 4.556 -0.002 0.000 0.296 244 H C 1.465 176.847 175.328 0.091 0.000 1.091 244 H CA 1.321 57.431 56.048 0.104 0.000 1.274 244 H CB -0.236 29.591 29.762 0.109 0.000 1.364 244 H HN 0.464 nan 8.280 nan 0.000 0.490 245 R N 0.926 121.027 120.500 -0.664 0.000 2.174 245 R HA -0.164 4.174 4.340 -0.002 0.000 0.253 245 R C 2.629 178.818 176.300 -0.185 0.000 1.165 245 R CA 2.026 57.916 56.100 -0.351 0.000 0.984 245 R CB -0.148 29.909 30.300 -0.405 0.000 0.873 245 R HN 0.467 nan 8.270 nan 0.000 0.456 246 K N 0.965 121.287 120.400 -0.129 0.000 2.029 246 K HA -0.037 4.281 4.320 -0.002 0.000 0.205 246 K C 2.032 178.605 176.600 -0.045 0.000 1.042 246 K CA 0.937 57.177 56.287 -0.079 0.000 0.949 246 K CB -0.005 32.469 32.500 -0.042 0.000 0.740 246 K HN 0.034 nan 8.250 nan 0.000 0.442 247 I N 1.260 121.837 120.570 0.012 0.000 2.300 247 I HA -0.247 3.922 4.170 -0.002 0.000 0.252 247 I C 2.371 178.524 176.117 0.061 0.000 1.119 247 I CA 1.412 62.744 61.300 0.054 0.000 1.384 247 I CB -0.802 37.262 38.000 0.108 0.000 1.062 247 I HN 0.416 nan 8.210 nan 0.000 0.426 248 G N 1.267 110.092 108.800 0.042 0.000 2.434 248 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.214 248 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.214 248 G C 1.702 176.479 174.900 -0.205 0.000 1.202 248 G CA 0.357 45.443 45.100 -0.023 0.000 0.788 248 G HN 0.158 nan 8.290 nan 0.000 0.539 249 K N 0.360 120.594 120.400 -0.276 0.000 2.103 249 K HA -0.070 4.249 4.320 -0.002 0.000 0.207 249 K C 2.645 179.160 176.600 -0.142 0.000 1.048 249 K CA 0.885 57.019 56.287 -0.255 0.000 0.930 249 K CB -0.352 32.026 32.500 -0.204 0.000 0.716 249 K HN 0.297 nan 8.250 nan 0.000 0.444 250 Q N 0.449 120.200 119.800 -0.082 0.000 1.967 250 Q HA -0.053 4.286 4.340 -0.002 0.000 0.202 250 Q C 2.064 178.057 176.000 -0.013 0.000 0.985 250 Q CA 1.266 57.049 55.803 -0.033 0.000 0.839 250 Q CB -0.242 28.491 28.738 -0.007 0.000 0.906 250 Q HN 0.342 nan 8.270 nan 0.000 0.423 251 L N 1.041 122.273 121.223 0.015 0.000 2.645 251 L HA 0.066 4.405 4.340 -0.002 0.000 0.234 251 L C 0.006 176.902 176.870 0.044 0.000 1.165 251 L CA -0.071 54.798 54.840 0.048 0.000 0.944 251 L CB -0.279 41.847 42.059 0.112 0.000 1.149 251 L HN 0.238 nan 8.230 nan 0.000 0.446 252 D N 0.199 120.585 120.400 -0.023 0.000 2.772 252 D HA -0.221 4.417 4.640 -0.002 0.000 0.233 252 D C 0.994 177.298 176.300 0.006 0.000 1.143 252 D CA 0.535 54.495 54.000 -0.067 0.000 0.700 252 D CB -0.823 39.992 40.800 0.025 0.000 1.076 252 D HN 0.305 nan 8.370 nan 0.000 0.430 253 L N -0.942 120.311 121.223 0.051 0.000 2.376 253 L HA 0.030 4.369 4.340 -0.002 0.000 0.219 253 L C 1.154 178.263 176.870 0.398 0.000 1.133 253 L CA 1.309 56.309 54.840 0.267 0.000 0.816 253 L CB -0.637 41.632 42.059 0.351 0.000 0.933 253 L HN 0.532 nan 8.230 nan 0.000 0.449 254 Y N -3.066 117.153 120.300 -0.135 0.000 3.058 254 Y HA 0.383 4.932 4.550 -0.002 0.000 0.407 254 Y C -0.893 174.842 175.900 -0.275 0.000 1.316 254 Y CA -1.825 56.178 58.100 -0.162 0.000 1.118 254 Y CB 0.350 38.667 38.460 -0.237 0.000 2.638 254 Y HN 0.014 nan 8.280 nan 0.000 0.378 255 H N 1.160 120.227 119.070 -0.007 0.000 2.950 255 H HA 0.731 5.285 4.556 -0.002 0.000 0.307 255 H C -2.134 173.340 175.328 0.243 0.000 1.403 255 H CA -1.157 54.827 56.048 -0.108 0.000 1.145 255 H CB 1.498 31.194 29.762 -0.109 0.000 1.844 255 H HN 0.928 nan 8.280 nan 0.000 0.515 256 M N 1.675 121.215 119.600 -0.100 0.000 2.531 256 M HA 0.333 4.811 4.480 -0.002 0.000 0.286 256 M C -1.223 175.055 176.300 -0.035 0.000 1.232 256 M CA -0.618 54.640 55.300 -0.070 0.000 0.877 256 M CB 3.389 36.058 32.600 0.116 0.000 1.726 256 M HN 0.591 nan 8.290 nan 0.000 0.463 257 Q N 0.404 120.195 119.800 -0.014 0.000 2.416 257 Q HA 0.286 4.625 4.340 -0.002 0.000 0.279 257 Q C 0.198 176.253 176.000 0.092 0.000 1.101 257 Q CA -0.616 55.199 55.803 0.020 0.000 0.830 257 Q CB 2.232 30.929 28.738 -0.068 0.000 1.402 257 Q HN 0.777 nan 8.270 nan 0.000 0.445 258 E N 0.616 120.859 120.200 0.072 0.000 2.152 258 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 258 E C 1.038 177.695 176.600 0.095 0.000 0.983 258 E CA 1.400 57.848 56.400 0.080 0.000 0.818 258 E CB 0.015 29.751 29.700 0.059 0.000 0.758 258 E HN 0.574 nan 8.360 nan 0.000 0.467 259 E N 1.226 121.484 120.200 0.097 0.000 2.515 259 E HA -0.053 4.296 4.350 -0.002 0.000 0.201 259 E C 0.189 176.864 176.600 0.126 0.000 1.071 259 E CA 0.910 57.370 56.400 0.101 0.000 0.880 259 E CB 0.116 29.872 29.700 0.093 0.000 0.828 259 E HN 0.345 nan 8.360 nan 0.000 0.540 260 A N 2.438 125.356 122.820 0.164 0.000 3.370 260 A HA 0.314 4.633 4.320 -0.002 0.000 0.295 260 A C -2.601 175.077 177.584 0.156 0.000 1.030 260 A CA -1.306 50.830 52.037 0.165 0.000 0.883 260 A CB 0.478 19.631 19.000 0.254 0.000 1.191 260 A HN -0.057 nan 8.150 nan 0.000 0.507 261 P HA 0.201 nan 4.420 nan 0.000 0.265 261 P C 0.935 178.320 177.300 0.142 0.000 1.222 261 P CA 1.800 64.980 63.100 0.133 0.000 0.767 261 P CB 0.715 32.493 31.700 0.131 0.000 0.801 262 G N 3.097 111.977 108.800 0.134 0.000 2.160 262 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.251 262 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.251 262 G C 0.031 175.004 174.900 0.122 0.000 1.008 262 G CA -0.270 44.912 45.100 0.137 0.000 0.724 262 G HN 0.474 nan 8.290 nan 0.000 0.514 263 M N 0.611 120.268 119.600 0.095 0.000 2.190 263 M HA 0.463 4.941 4.480 -0.002 0.000 0.312 263 M C 0.246 176.542 176.300 -0.007 0.000 0.990 263 M CA -0.954 54.369 55.300 0.037 0.000 0.927 263 M CB 1.648 34.243 32.600 -0.008 0.000 1.571 263 M HN -0.085 nan 8.290 nan 0.000 0.427 264 V N 3.552 123.426 119.914 -0.067 0.000 2.583 264 V HA 0.244 4.363 4.120 -0.002 0.000 0.287 264 V C -0.269 175.706 176.094 -0.199 0.000 1.051 264 V CA -0.074 62.111 62.300 -0.192 0.000 1.010 264 V CB 0.647 32.154 31.823 -0.527 0.000 0.988 264 V HN 0.601 nan 8.190 nan 0.000 0.478 265 F N 3.211 123.039 119.950 -0.202 0.000 2.387 265 F HA 0.375 4.901 4.527 -0.002 0.000 0.332 265 F C 0.194 176.096 175.800 0.171 0.000 1.174 265 F CA -0.807 57.155 58.000 -0.063 0.000 1.257 265 F CB 0.231 39.066 39.000 -0.276 0.000 1.569 265 F HN 0.496 nan 8.300 nan 0.000 0.554 266 W N 2.136 123.624 121.300 0.313 0.000 2.613 266 W HA 0.016 4.675 4.660 -0.002 0.000 0.342 266 W C 0.840 177.597 176.519 0.396 0.000 1.416 266 W CA 0.235 57.825 57.345 0.407 0.000 1.335 266 W CB -0.236 29.480 29.460 0.427 0.000 1.396 266 W HN 0.343 nan 8.180 nan 0.000 0.572 267 H N 1.725 121.114 119.070 0.531 0.000 2.544 267 H HA -0.016 4.539 4.556 -0.002 0.000 0.365 267 H C 1.654 177.214 175.328 0.387 0.000 1.268 267 H CA -0.137 56.136 56.048 0.374 0.000 1.400 267 H CB 0.548 30.487 29.762 0.295 0.000 1.538 267 H HN 0.389 nan 8.280 nan 0.000 0.597 268 N N 0.808 119.724 118.700 0.360 0.000 2.037 268 N HA -0.231 4.508 4.740 -0.002 0.000 0.196 268 N C 0.823 176.527 175.510 0.323 0.000 1.034 268 N CA 1.981 55.209 53.050 0.297 0.000 0.861 268 N CB -0.000 38.596 38.487 0.183 0.000 1.039 268 N HN 0.600 nan 8.380 nan 0.000 0.427 269 D N -0.280 120.287 120.400 0.279 0.000 2.117 269 D HA -0.093 4.546 4.640 -0.002 0.000 0.197 269 D C 1.870 178.299 176.300 0.214 0.000 0.987 269 D CA 1.347 55.463 54.000 0.193 0.000 0.829 269 D CB -0.624 40.264 40.800 0.148 0.000 0.961 269 D HN 0.481 nan 8.370 nan 0.000 0.460 270 G N 0.650 109.691 108.800 0.402 0.000 2.446 270 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.217 270 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.217 270 G C 1.508 176.635 174.900 0.377 0.000 1.168 270 G CA 0.432 45.874 45.100 0.569 0.000 0.771 270 G HN 0.330 nan 8.290 nan 0.000 0.551 271 W N 1.668 123.131 121.300 0.270 0.000 2.302 271 W HA -0.228 4.431 4.660 -0.002 0.000 0.320 271 W C 2.543 179.033 176.519 -0.048 0.000 1.241 271 W CA 2.216 59.552 57.345 -0.015 0.000 1.264 271 W CB -0.581 28.885 29.460 0.010 0.000 1.154 271 W HN 0.269 nan 8.180 nan 0.000 0.483 272 T N 1.591 116.120 114.554 -0.040 0.000 2.685 272 T HA -0.280 4.068 4.350 -0.002 0.000 0.268 272 T C 1.691 176.234 174.700 -0.261 0.000 1.034 272 T CA 2.261 64.279 62.100 -0.136 0.000 1.149 272 T CB -0.619 68.224 68.868 -0.043 0.000 0.860 272 T HN 0.188 nan 8.240 nan 0.000 0.449 273 I N -0.002 120.396 120.570 -0.286 0.000 2.142 273 I HA -0.119 4.050 4.170 -0.002 0.000 0.240 273 I C 2.142 178.021 176.117 -0.397 0.000 1.078 273 I CA 1.211 62.271 61.300 -0.400 0.000 1.343 273 I CB -0.419 37.297 38.000 -0.473 0.000 1.046 273 I HN 0.105 nan 8.210 nan 0.000 0.405 274 F N 1.899 121.426 119.950 -0.705 0.000 2.025 274 F HA -0.293 4.233 4.527 -0.002 0.000 0.297 274 F C 2.771 178.117 175.800 -0.757 0.000 1.132 274 F CA 1.906 59.363 58.000 -0.906 0.000 1.191 274 F CB -0.630 37.422 39.000 -1.581 0.000 0.963 274 F HN -0.128 nan 8.300 nan 0.000 0.481 275 R N 0.034 120.228 120.500 -0.511 0.000 2.094 275 R HA -0.265 4.074 4.340 -0.002 0.000 0.239 275 R C 2.273 178.506 176.300 -0.111 0.000 1.137 275 R CA 2.075 57.970 56.100 -0.342 0.000 0.943 275 R CB -0.629 29.394 30.300 -0.462 0.000 0.850 275 R HN 0.347 nan 8.270 nan 0.000 0.433 276 E N 0.516 120.637 120.200 -0.131 0.000 2.209 276 E HA -0.160 4.189 4.350 -0.002 0.000 0.196 276 E C 1.911 178.595 176.600 0.140 0.000 0.993 276 E CA 1.087 57.492 56.400 0.009 0.000 0.819 276 E CB -0.186 29.475 29.700 -0.066 0.000 0.745 276 E HN 0.404 nan 8.360 nan 0.000 0.477 277 L N 0.177 121.401 121.223 0.001 0.000 2.109 277 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 277 L C 2.365 179.319 176.870 0.139 0.000 1.086 277 L CA 1.258 56.146 54.840 0.080 0.000 0.760 277 L CB -0.401 41.550 42.059 -0.180 0.000 0.910 277 L HN 0.204 nan 8.230 nan 0.000 0.437 278 E N 0.088 120.345 120.200 0.095 0.000 2.023 278 E HA -0.251 4.098 4.350 -0.002 0.000 0.196 278 E C 2.206 178.986 176.600 0.301 0.000 1.003 278 E CA 1.893 58.496 56.400 0.339 0.000 0.809 278 E CB -0.455 29.534 29.700 0.482 0.000 0.755 278 E HN 0.450 nan 8.360 nan 0.000 0.449 279 V N 0.236 120.271 119.914 0.200 0.000 2.439 279 V HA -0.287 3.832 4.120 -0.002 0.000 0.253 279 V C 2.109 178.286 176.094 0.138 0.000 1.074 279 V CA 2.044 64.427 62.300 0.138 0.000 1.076 279 V CB -0.855 31.041 31.823 0.122 0.000 0.664 279 V HN 0.208 nan 8.190 nan 0.000 0.461 280 F N 1.449 121.436 119.950 0.061 0.000 2.060 280 F HA -0.037 4.489 4.527 -0.002 0.000 0.295 280 F C 2.217 177.998 175.800 -0.030 0.000 1.120 280 F CA 2.198 60.200 58.000 0.003 0.000 1.205 280 F CB -0.773 38.288 39.000 0.101 0.000 0.986 280 F HN 0.057 nan 8.300 nan 0.000 0.470 281 V N 1.968 121.740 119.914 -0.236 0.000 2.252 281 V HA -0.344 3.775 4.120 -0.002 0.000 0.249 281 V C 2.679 178.632 176.094 -0.234 0.000 1.056 281 V CA 2.251 64.339 62.300 -0.354 0.000 1.022 281 V CB -0.940 30.769 31.823 -0.191 0.000 0.641 281 V HN 0.295 nan 8.190 nan 0.000 0.445 282 R N 0.298 120.797 120.500 -0.003 0.000 2.136 282 R HA -0.247 4.092 4.340 -0.002 0.000 0.242 282 R C 2.680 178.890 176.300 -0.150 0.000 1.131 282 R CA 2.107 58.176 56.100 -0.052 0.000 0.937 282 R CB -1.380 28.898 30.300 -0.038 0.000 0.863 282 R HN 0.598 nan 8.270 nan 0.000 0.435 283 S N 0.646 116.245 115.700 -0.168 0.000 2.368 283 S HA -0.188 4.281 4.470 -0.002 0.000 0.226 283 S C 1.912 176.355 174.600 -0.261 0.000 1.044 283 S CA 1.571 59.659 58.200 -0.186 0.000 1.062 283 S CB -0.024 63.070 63.200 -0.177 0.000 0.931 283 S HN 0.164 nan 8.310 nan 0.000 0.440 284 K N 0.852 120.985 120.400 -0.445 0.000 2.097 284 K HA 0.052 4.371 4.320 -0.002 0.000 0.206 284 K C 2.174 178.486 176.600 -0.480 0.000 1.049 284 K CA 1.158 57.152 56.287 -0.489 0.000 0.933 284 K CB -0.873 31.216 32.500 -0.685 0.000 0.717 284 K HN 0.475 nan 8.250 nan 0.000 0.442 285 L N 0.865 121.813 121.223 -0.458 0.000 2.141 285 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 285 L C 2.564 179.362 176.870 -0.120 0.000 1.094 285 L CA 1.035 55.610 54.840 -0.442 0.000 0.763 285 L CB -0.359 41.415 42.059 -0.475 0.000 0.908 285 L HN 0.166 nan 8.230 nan 0.000 0.437 286 K N 0.711 121.059 120.400 -0.087 0.000 2.059 286 K HA -0.267 4.051 4.320 -0.002 0.000 0.212 286 K C 1.845 178.491 176.600 0.078 0.000 1.050 286 K CA 1.983 58.273 56.287 0.004 0.000 0.927 286 K CB -0.038 32.448 32.500 -0.023 0.000 0.714 286 K HN 0.370 nan 8.250 nan 0.000 0.447 287 E N -0.412 119.841 120.200 0.088 0.000 2.048 287 E HA -0.232 4.117 4.350 -0.002 0.000 0.202 287 E C 1.820 178.621 176.600 0.334 0.000 1.021 287 E CA 1.769 58.294 56.400 0.208 0.000 0.825 287 E CB -0.355 29.529 29.700 0.308 0.000 0.756 287 E HN 0.420 nan 8.360 nan 0.000 0.454 288 Y N 0.710 121.058 120.300 0.080 0.000 2.632 288 Y HA 0.009 4.558 4.550 -0.002 0.000 0.301 288 Y C 0.065 176.064 175.900 0.165 0.000 1.172 288 Y CA 0.330 58.520 58.100 0.150 0.000 1.328 288 Y CB -0.962 37.679 38.460 0.303 0.000 1.016 288 Y HN 0.069 nan 8.280 nan 0.000 0.529 289 Q N -0.583 119.398 119.800 0.301 0.000 2.417 289 Q HA -0.247 4.092 4.340 -0.002 0.000 0.362 289 Q C -1.447 174.665 176.000 0.187 0.000 1.384 289 Q CA 0.378 56.291 55.803 0.184 0.000 1.017 289 Q CB -1.635 27.154 28.738 0.085 0.000 1.157 289 Q HN 0.417 nan 8.270 nan 0.000 0.313 290 Y N 0.272 120.584 120.300 0.020 0.000 2.496 290 Y HA 0.375 4.924 4.550 -0.002 0.000 0.331 290 Y C 0.797 176.694 175.900 -0.005 0.000 1.140 290 Y CA -0.732 57.374 58.100 0.010 0.000 1.166 290 Y CB 1.411 39.868 38.460 -0.006 0.000 1.249 290 Y HN 0.307 nan 8.280 nan 0.000 0.479 291 Q N 1.322 121.201 119.800 0.131 0.000 2.241 291 Q HA 0.268 4.607 4.340 -0.002 0.000 0.254 291 Q C -1.009 175.022 176.000 0.052 0.000 0.917 291 Q CA -0.728 55.109 55.803 0.057 0.000 0.919 291 Q CB 1.718 30.469 28.738 0.022 0.000 1.237 291 Q HN 0.545 nan 8.270 nan 0.000 0.434 292 E N 2.604 122.803 120.200 -0.002 0.000 2.092 292 E HA 0.304 4.653 4.350 -0.002 0.000 0.271 292 E C -0.593 175.969 176.600 -0.065 0.000 0.919 292 E CA -0.493 55.881 56.400 -0.043 0.000 0.760 292 E CB 0.915 30.542 29.700 -0.122 0.000 1.106 292 E HN 0.498 nan 8.360 nan 0.000 0.408 293 V N 1.872 121.743 119.914 -0.072 0.000 4.263 293 V HA 0.744 4.863 4.120 -0.002 0.000 0.280 293 V C -0.712 175.355 176.094 -0.046 0.000 1.327 293 V CA -0.639 61.610 62.300 -0.084 0.000 0.863 293 V CB 1.439 33.165 31.823 -0.162 0.000 1.289 293 V HN 0.560 nan 8.190 nan 0.000 0.450 294 K N -0.470 119.908 120.400 -0.036 0.000 2.545 294 K HA 0.569 4.888 4.320 -0.002 0.000 0.287 294 K C -0.650 175.905 176.600 -0.075 0.000 1.074 294 K CA 0.629 56.901 56.287 -0.024 0.000 1.048 294 K CB 0.737 33.216 32.500 -0.036 0.000 1.384 294 K HN 1.414 nan 8.250 nan 0.000 0.440 295 G N 3.137 111.894 108.800 -0.072 0.000 2.491 295 G HA2 0.623 4.582 3.960 -0.002 0.000 0.327 295 G HA3 0.623 4.582 3.960 -0.002 0.000 0.327 295 G C -2.426 172.224 174.900 -0.416 0.000 1.189 295 G CA -1.795 43.219 45.100 -0.142 0.000 0.956 295 G HN 0.412 nan 8.290 nan 0.000 0.491 296 P HA 0.054 nan 4.420 nan 0.000 0.265 296 P C 0.091 177.156 177.300 -0.392 0.000 1.187 296 P CA 0.014 62.794 63.100 -0.533 0.000 0.766 296 P CB 0.260 31.891 31.700 -0.115 0.000 0.820 297 F N 1.712 121.695 119.950 0.054 0.000 2.699 297 F HA 0.107 4.633 4.527 -0.002 0.000 0.298 297 F C 1.320 177.162 175.800 0.070 0.000 1.154 297 F CA 0.350 58.379 58.000 0.049 0.000 1.457 297 F CB -0.700 38.296 39.000 -0.007 0.000 1.106 297 F HN 0.198 nan 8.300 nan 0.000 0.585 298 M N -1.139 118.625 119.600 0.273 0.000 2.635 298 M HA 0.428 4.907 4.480 -0.002 0.000 0.283 298 M C -2.141 174.367 176.300 0.347 0.000 1.014 298 M CA -0.582 54.916 55.300 0.330 0.000 0.850 298 M CB 1.632 34.355 32.600 0.205 0.000 1.798 298 M HN -0.036 nan 8.290 nan 0.000 0.552 299 M N 0.944 120.908 119.600 0.607 0.000 2.791 299 M HA 0.496 4.974 4.480 -0.002 0.000 0.286 299 M C -1.073 175.571 176.300 0.573 0.000 1.238 299 M CA -0.743 54.766 55.300 0.348 0.000 0.762 299 M CB 1.773 34.271 32.600 -0.169 0.000 1.758 299 M HN 0.853 nan 8.290 nan 0.000 0.447 300 D N 0.714 121.274 120.400 0.267 0.000 2.390 300 D HA 0.095 4.734 4.640 -0.002 0.000 0.249 300 D C 1.046 177.427 176.300 0.134 0.000 1.144 300 D CA 0.312 54.388 54.000 0.125 0.000 0.880 300 D CB 0.937 41.723 40.800 -0.025 0.000 1.182 300 D HN 0.537 nan 8.370 nan 0.000 0.451 301 R N 2.954 123.523 120.500 0.116 0.000 2.153 301 R HA -0.196 4.143 4.340 -0.002 0.000 0.252 301 R C 1.439 177.730 176.300 -0.014 0.000 1.158 301 R CA 1.710 57.864 56.100 0.090 0.000 0.975 301 R CB -0.379 29.773 30.300 -0.248 0.000 0.871 301 R HN 0.450 nan 8.270 nan 0.000 0.450 302 V N 1.588 121.441 119.914 -0.102 0.000 2.380 302 V HA -0.292 3.827 4.120 -0.002 0.000 0.251 302 V C 2.459 178.512 176.094 -0.068 0.000 1.063 302 V CA 2.063 64.300 62.300 -0.105 0.000 1.055 302 V CB -0.542 31.218 31.823 -0.105 0.000 0.657 302 V HN 0.421 nan 8.190 nan 0.000 0.455 303 L N -1.158 119.993 121.223 -0.121 0.000 1.970 303 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 303 L C 2.535 179.292 176.870 -0.188 0.000 1.071 303 L CA 2.180 56.871 54.840 -0.247 0.000 0.751 303 L CB -0.372 41.368 42.059 -0.531 0.000 0.889 303 L HN 0.418 nan 8.230 nan 0.000 0.432 304 W N 0.654 121.987 121.300 0.055 0.000 2.364 304 W HA -0.186 4.473 4.660 -0.002 0.000 0.281 304 W C 2.436 179.091 176.519 0.226 0.000 1.219 304 W CA 1.218 58.651 57.345 0.146 0.000 1.220 304 W CB -0.610 28.969 29.460 0.199 0.000 1.127 304 W HN 0.423 nan 8.180 nan 0.000 0.556 305 E N 0.340 120.728 120.200 0.313 0.000 2.085 305 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 305 E C 2.043 178.768 176.600 0.208 0.000 0.994 305 E CA 1.202 57.762 56.400 0.268 0.000 0.801 305 E CB -0.305 29.428 29.700 0.054 0.000 0.743 305 E HN 0.284 nan 8.360 nan 0.000 0.453 306 K N 0.319 120.796 120.400 0.128 0.000 2.002 306 K HA -0.137 4.181 4.320 -0.002 0.000 0.209 306 K C 2.638 179.330 176.600 0.154 0.000 1.048 306 K CA 1.890 58.239 56.287 0.104 0.000 0.930 306 K CB -0.495 32.031 32.500 0.042 0.000 0.714 306 K HN 0.244 nan 8.250 nan 0.000 0.438 307 T N -2.397 112.268 114.554 0.185 0.000 2.665 307 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 307 T C 1.662 176.567 174.700 0.342 0.000 1.035 307 T CA 1.892 64.164 62.100 0.286 0.000 1.151 307 T CB -0.263 68.851 68.868 0.411 0.000 0.862 307 T HN 0.455 nan 8.240 nan 0.000 0.438 308 G N -0.463 108.519 108.800 0.304 0.000 2.813 308 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.194 308 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.194 308 G C 0.668 175.467 174.900 -0.170 0.000 1.010 308 G CA 0.531 45.655 45.100 0.041 0.000 0.771 308 G HN 0.570 nan 8.290 nan 0.000 0.485 309 H N -0.660 118.451 119.070 0.069 0.000 2.357 309 H HA -0.121 4.434 4.556 -0.002 0.000 0.296 309 H C 2.077 177.460 175.328 0.091 0.000 1.108 309 H CA 2.350 58.464 56.048 0.109 0.000 1.273 309 H CB -0.101 29.874 29.762 0.356 0.000 1.367 309 H HN 0.550 nan 8.280 nan 0.000 0.498 310 W N 1.712 123.136 121.300 0.206 0.000 2.374 310 W HA -0.149 4.510 4.660 -0.002 0.000 0.288 310 W C 0.391 176.936 176.519 0.044 0.000 1.218 310 W CA 1.545 58.968 57.345 0.130 0.000 1.245 310 W CB 0.086 29.638 29.460 0.154 0.000 1.126 310 W HN 0.301 nan 8.180 nan 0.000 0.545 311 D N -0.275 120.108 120.400 -0.029 0.000 2.339 311 D HA -0.042 4.597 4.640 -0.002 0.000 0.217 311 D C -0.399 175.789 176.300 -0.187 0.000 1.050 311 D CA 0.504 54.441 54.000 -0.105 0.000 0.856 311 D CB 0.011 40.817 40.800 0.010 0.000 0.922 311 D HN 0.336 nan 8.370 nan 0.000 0.518 312 N N -0.602 117.944 118.700 -0.256 0.000 2.725 312 N HA 0.072 4.811 4.740 -0.002 0.000 0.225 312 N C -0.589 174.841 175.510 -0.133 0.000 1.465 312 N CA -0.481 52.427 53.050 -0.236 0.000 0.830 312 N CB -0.287 38.040 38.487 -0.267 0.000 1.460 312 N HN -0.091 nan 8.380 nan 0.000 0.538 313 Y N 0.326 120.495 120.300 -0.217 0.000 3.104 313 Y HA -0.025 4.524 4.550 -0.002 0.000 0.353 313 Y C 1.296 177.096 175.900 -0.165 0.000 0.927 313 Y CA 0.402 58.447 58.100 -0.093 0.000 0.913 313 Y CB -0.166 38.318 38.460 0.040 0.000 1.347 313 Y HN 0.193 nan 8.280 nan 0.000 0.497 314 K N 0.969 121.273 120.400 -0.161 0.000 2.293 314 K HA -0.183 4.136 4.320 -0.002 0.000 0.204 314 K C 0.902 177.319 176.600 -0.304 0.000 1.045 314 K CA 2.251 58.262 56.287 -0.460 0.000 0.933 314 K CB -0.315 31.436 32.500 -1.249 0.000 0.736 314 K HN 0.467 nan 8.250 nan 0.000 0.463 315 D N 0.992 121.269 120.400 -0.205 0.000 2.224 315 D HA -0.114 4.525 4.640 -0.002 0.000 0.205 315 D C 1.594 177.818 176.300 -0.126 0.000 0.965 315 D CA 1.199 55.099 54.000 -0.166 0.000 0.852 315 D CB -0.013 40.697 40.800 -0.151 0.000 0.947 315 D HN 0.421 nan 8.370 nan 0.000 0.494 316 A N -0.227 122.573 122.820 -0.033 0.000 2.308 316 A HA 0.262 4.581 4.320 -0.002 0.000 0.217 316 A C 1.051 178.665 177.584 0.051 0.000 1.216 316 A CA -0.351 51.705 52.037 0.032 0.000 0.864 316 A CB -0.218 18.861 19.000 0.131 0.000 0.902 316 A HN 0.101 nan 8.150 nan 0.000 0.499 317 M N 0.013 119.612 119.600 -0.002 0.000 2.233 317 M HA 0.486 4.965 4.480 -0.002 0.000 0.355 317 M C -1.140 175.085 176.300 -0.124 0.000 1.191 317 M CA -0.229 55.047 55.300 -0.040 0.000 1.101 317 M CB 0.764 33.335 32.600 -0.049 0.000 1.592 317 M HN 0.275 nan 8.290 nan 0.000 0.461 318 F N 1.329 121.289 119.950 0.016 0.000 2.399 318 F HA 0.593 5.119 4.527 -0.002 0.000 0.328 318 F C 0.491 176.309 175.800 0.030 0.000 1.084 318 F CA -0.180 57.839 58.000 0.032 0.000 1.053 318 F CB 1.808 40.821 39.000 0.022 0.000 1.209 318 F HN 0.489 nan 8.300 nan 0.000 0.502 319 T N -1.140 113.586 114.554 0.287 0.000 2.956 319 T HA 0.791 5.139 4.350 -0.002 0.000 0.312 319 T C -0.652 174.163 174.700 0.191 0.000 1.151 319 T CA -0.761 61.468 62.100 0.215 0.000 1.024 319 T CB 1.761 70.756 68.868 0.213 0.000 1.140 319 T HN 0.513 nan 8.240 nan 0.000 0.473 320 T N 0.878 115.549 114.554 0.194 0.000 2.669 320 T HA 0.958 5.307 4.350 -0.002 0.000 0.283 320 T C -0.885 173.962 174.700 0.245 0.000 1.019 320 T CA -0.908 61.300 62.100 0.180 0.000 1.039 320 T CB 1.453 70.409 68.868 0.146 0.000 1.374 320 T HN 1.420 nan 8.240 nan 0.000 0.523 321 S N -0.224 115.624 115.700 0.248 0.000 2.614 321 S HA 0.637 5.106 4.470 -0.002 0.000 0.280 321 S C -0.816 173.924 174.600 0.233 0.000 1.111 321 S CA -1.007 57.356 58.200 0.273 0.000 0.847 321 S CB 0.934 64.183 63.200 0.083 0.000 1.079 321 S HN 1.127 nan 8.310 nan 0.000 0.452 322 S N 0.328 116.205 115.700 0.296 0.000 2.786 322 S HA 0.636 5.105 4.470 -0.002 0.000 0.307 322 S C 0.808 175.470 174.600 0.103 0.000 1.121 322 S CA -0.782 57.528 58.200 0.184 0.000 0.975 322 S CB 0.612 63.942 63.200 0.216 0.000 1.220 322 S HN 0.710 nan 8.310 nan 0.000 0.550 323 E N 1.623 121.865 120.200 0.070 0.000 2.097 323 E HA -0.197 4.151 4.350 -0.002 0.000 0.196 323 E C 1.182 177.798 176.600 0.027 0.000 1.000 323 E CA 1.658 58.081 56.400 0.038 0.000 0.804 323 E CB -1.409 28.309 29.700 0.031 0.000 0.740 323 E HN 0.631 nan 8.360 nan 0.000 0.454 324 N N 1.261 119.992 118.700 0.051 0.000 1.997 324 N HA -0.160 4.579 4.740 -0.002 0.000 0.183 324 N C 1.304 176.787 175.510 -0.046 0.000 1.096 324 N CA 1.662 54.732 53.050 0.033 0.000 0.929 324 N CB -0.200 38.355 38.487 0.113 0.000 1.037 324 N HN 0.144 nan 8.380 nan 0.000 0.519 325 R N -0.567 119.842 120.500 -0.151 0.000 3.139 325 R HA 0.511 4.850 4.340 -0.002 0.000 0.218 325 R C -0.514 175.505 176.300 -0.467 0.000 1.637 325 R CA -0.697 55.204 56.100 -0.331 0.000 0.971 325 R CB 0.227 30.261 30.300 -0.443 0.000 2.211 325 R HN 0.359 nan 8.270 nan 0.000 0.535 326 E N 0.380 120.224 120.200 -0.593 0.000 2.246 326 E HA 0.304 4.653 4.350 -0.002 0.000 0.266 326 E C -1.637 174.686 176.600 -0.462 0.000 0.880 326 E CA -0.529 55.627 56.400 -0.406 0.000 0.762 326 E CB 1.130 30.717 29.700 -0.188 0.000 1.180 326 E HN 0.371 nan 8.360 nan 0.000 0.416 327 Y N 0.884 121.240 120.300 0.094 0.000 2.587 327 Y HA 0.550 5.099 4.550 -0.002 0.000 0.337 327 Y C -0.058 175.938 175.900 0.159 0.000 1.065 327 Y CA -1.063 57.144 58.100 0.178 0.000 1.126 327 Y CB 1.223 39.795 38.460 0.186 0.000 1.279 327 Y HN 0.411 nan 8.280 nan 0.000 0.489 328 C N 2.215 121.723 119.300 0.346 0.000 2.411 328 C HA 0.575 5.034 4.460 -0.002 0.000 0.330 328 C C -0.085 174.831 174.990 -0.123 0.000 1.224 328 C CA -0.794 58.190 59.018 -0.057 0.000 1.770 328 C CB 0.166 27.535 27.740 -0.618 0.000 2.297 328 C HN 0.482 nan 8.230 nan 0.000 0.507 329 I N 3.399 123.943 120.570 -0.043 0.000 2.496 329 I HA 0.138 4.306 4.170 -0.002 0.000 0.285 329 I C 0.877 176.942 176.117 -0.087 0.000 1.080 329 I CA 0.104 61.407 61.300 0.005 0.000 1.404 329 I CB 0.402 38.410 38.000 0.013 0.000 1.403 329 I HN 0.613 nan 8.210 nan 0.000 0.539 330 K N 7.464 127.880 120.400 0.027 0.000 2.491 330 K HA 0.049 4.367 4.320 -0.002 0.000 0.279 330 K C -2.338 174.262 176.600 0.001 0.000 1.026 330 K CA -0.563 55.745 56.287 0.035 0.000 1.070 330 K CB 0.353 32.975 32.500 0.203 0.000 0.887 330 K HN 0.293 nan 8.250 nan 0.000 0.481 331 P HA 0.054 nan 4.420 nan 0.000 0.218 331 P C -0.202 177.114 177.300 0.027 0.000 1.147 331 P CA 0.801 63.876 63.100 -0.040 0.000 0.863 331 P CB 0.389 31.962 31.700 -0.212 0.000 0.812 332 M N -1.716 117.908 119.600 0.041 0.000 2.745 332 M HA 0.358 4.837 4.480 -0.002 0.000 0.290 332 M C 0.105 176.455 176.300 0.084 0.000 1.262 332 M CA -0.596 54.773 55.300 0.116 0.000 0.795 332 M CB 1.761 34.472 32.600 0.185 0.000 1.758 332 M HN -0.318 nan 8.290 nan 0.000 0.461 333 N N -0.625 118.108 118.700 0.055 0.000 2.177 333 N HA 0.158 4.897 4.740 -0.002 0.000 0.218 333 N C 0.755 176.074 175.510 -0.318 0.000 1.182 333 N CA 0.065 53.068 53.050 -0.077 0.000 0.882 333 N CB 0.375 38.799 38.487 -0.106 0.000 1.052 333 N HN 0.638 nan 8.380 nan 0.000 0.519 334 C N 2.218 121.353 119.300 -0.275 0.000 2.418 334 C HA -0.078 4.381 4.460 -0.002 0.000 0.280 334 C C 0.403 175.184 174.990 -0.348 0.000 1.223 334 C CA 0.915 59.515 59.018 -0.697 0.000 1.736 334 C CB -1.671 25.912 27.740 -0.262 0.000 2.056 334 C HN 0.332 nan 8.230 nan 0.000 0.459 335 P HA -0.169 nan 4.420 nan 0.000 0.214 335 P C 1.698 178.930 177.300 -0.114 0.000 1.169 335 P CA 2.945 65.945 63.100 -0.167 0.000 0.908 335 P CB -0.543 30.973 31.700 -0.306 0.000 0.791 336 G N -0.093 108.660 108.800 -0.079 0.000 2.553 336 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.218 336 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.218 336 G C 1.509 176.488 174.900 0.132 0.000 1.195 336 G CA 1.372 46.480 45.100 0.013 0.000 0.779 336 G HN 0.419 nan 8.290 nan 0.000 0.577 337 H N -0.504 118.563 119.070 -0.004 0.000 2.390 337 H HA -0.087 4.468 4.556 -0.002 0.000 0.298 337 H C 2.787 178.194 175.328 0.132 0.000 1.106 337 H CA 0.715 56.818 56.048 0.092 0.000 1.297 337 H CB 0.030 29.879 29.762 0.145 0.000 1.375 337 H HN 0.239 nan 8.280 nan 0.000 0.509 338 V N 1.335 121.383 119.914 0.224 0.000 2.332 338 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 338 V C 2.392 178.529 176.094 0.072 0.000 1.055 338 V CA 1.614 63.999 62.300 0.142 0.000 1.038 338 V CB -0.369 31.512 31.823 0.097 0.000 0.651 338 V HN 0.467 nan 8.190 nan 0.000 0.450 339 Q N -0.379 119.437 119.800 0.027 0.000 2.030 339 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 339 Q C 2.252 178.237 176.000 -0.026 0.000 0.986 339 Q CA 1.922 57.713 55.803 -0.019 0.000 0.843 339 Q CB -0.562 28.152 28.738 -0.041 0.000 0.904 339 Q HN 0.559 nan 8.270 nan 0.000 0.420 340 I N 0.146 120.717 120.570 0.001 0.000 2.335 340 I HA -0.247 3.921 4.170 -0.002 0.000 0.251 340 I C 2.191 178.279 176.117 -0.049 0.000 1.129 340 I CA 0.902 62.188 61.300 -0.024 0.000 1.402 340 I CB -0.325 37.668 38.000 -0.012 0.000 1.069 340 I HN 0.057 nan 8.210 nan 0.000 0.424 341 F N 2.075 121.902 119.950 -0.205 0.000 2.186 341 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 341 F C 1.999 177.642 175.800 -0.262 0.000 1.090 341 F CA 1.661 59.448 58.000 -0.355 0.000 1.307 341 F CB -0.667 37.846 39.000 -0.812 0.000 1.019 341 F HN 0.071 nan 8.300 nan 0.000 0.489 342 N N -0.329 118.194 118.700 -0.296 0.000 2.453 342 N HA -0.129 4.610 4.740 -0.002 0.000 0.183 342 N C -0.067 175.275 175.510 -0.279 0.000 1.041 342 N CA 0.030 52.896 53.050 -0.307 0.000 0.900 342 N CB -0.118 38.291 38.487 -0.129 0.000 0.961 342 N HN 0.204 nan 8.380 nan 0.000 0.443 343 Q N 1.155 120.815 119.800 -0.234 0.000 2.244 343 Q HA 0.198 4.537 4.340 -0.002 0.000 0.276 343 Q C 0.819 176.691 176.000 -0.213 0.000 1.122 343 Q CA 0.511 56.206 55.803 -0.180 0.000 0.920 343 Q CB 0.201 28.859 28.738 -0.134 0.000 1.186 343 Q HN 0.397 nan 8.270 nan 0.000 0.393 344 G N 1.327 110.020 108.800 -0.179 0.000 2.756 344 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.678 344 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.678 344 G C -1.400 173.377 174.900 -0.204 0.000 1.349 344 G CA -0.792 44.207 45.100 -0.169 0.000 0.847 344 G HN 0.514 nan 8.290 nan 0.000 0.548 345 L N 0.617 121.743 121.223 -0.161 0.000 2.257 345 L HA 0.662 5.000 4.340 -0.002 0.000 0.290 345 L C 0.116 176.889 176.870 -0.161 0.000 1.044 345 L CA -0.728 54.022 54.840 -0.151 0.000 0.810 345 L CB 0.919 42.918 42.059 -0.101 0.000 1.193 345 L HN 0.487 nan 8.230 nan 0.000 0.425 346 K N 3.322 123.610 120.400 -0.187 0.000 2.183 346 K HA 0.434 4.753 4.320 -0.002 0.000 0.274 346 K C -0.052 176.553 176.600 0.009 0.000 1.009 346 K CA -0.259 55.948 56.287 -0.133 0.000 0.888 346 K CB 1.569 33.927 32.500 -0.237 0.000 1.078 346 K HN 0.718 nan 8.250 nan 0.000 0.459 347 S N 1.577 117.256 115.700 -0.034 0.000 2.730 347 S HA 0.188 4.656 4.470 -0.002 0.000 0.284 347 S C 1.390 176.010 174.600 0.033 0.000 1.153 347 S CA -0.478 57.687 58.200 -0.057 0.000 0.995 347 S CB 0.276 63.292 63.200 -0.306 0.000 1.058 347 S HN 0.601 nan 8.310 nan 0.000 0.552 348 Y N 0.143 120.635 120.300 0.319 0.000 2.256 348 Y HA 0.075 4.624 4.550 -0.002 0.000 0.288 348 Y C 2.273 178.193 175.900 0.034 0.000 1.155 348 Y CA 1.382 59.604 58.100 0.205 0.000 1.203 348 Y CB -0.755 37.876 38.460 0.285 0.000 0.980 348 Y HN 0.658 nan 8.280 nan 0.000 0.530 349 R N 0.678 120.922 120.500 -0.426 0.000 2.341 349 R HA -0.109 4.230 4.340 -0.002 0.000 0.213 349 R C 0.531 176.805 176.300 -0.043 0.000 1.082 349 R CA 1.058 57.087 56.100 -0.118 0.000 1.017 349 R CB -0.257 29.854 30.300 -0.315 0.000 0.860 349 R HN 0.469 nan 8.270 nan 0.000 0.473 350 D N -0.198 120.174 120.400 -0.048 0.000 2.339 350 D HA 0.044 4.683 4.640 -0.002 0.000 0.217 350 D C 0.157 176.472 176.300 0.026 0.000 1.050 350 D CA 0.401 54.398 54.000 -0.005 0.000 0.856 350 D CB 0.430 41.233 40.800 0.005 0.000 0.922 350 D HN 0.214 nan 8.370 nan 0.000 0.518 351 L N 2.132 123.358 121.223 0.005 0.000 2.344 351 L HA 0.358 4.697 4.340 -0.002 0.000 0.272 351 L C -2.118 174.742 176.870 -0.017 0.000 1.035 351 L CA -1.908 52.914 54.840 -0.030 0.000 0.807 351 L CB 1.531 43.503 42.059 -0.145 0.000 1.237 351 L HN -0.249 nan 8.230 nan 0.000 0.442 352 P HA 0.069 nan 4.420 nan 0.000 0.275 352 P C -1.161 176.107 177.300 -0.053 0.000 1.227 352 P CA -0.346 62.711 63.100 -0.072 0.000 0.781 352 P CB 1.545 33.187 31.700 -0.097 0.000 0.906 353 L N 4.666 125.878 121.223 -0.017 0.000 2.264 353 L HA 0.312 4.651 4.340 -0.002 0.000 0.287 353 L C 0.284 177.132 176.870 -0.038 0.000 1.039 353 L CA -0.626 54.245 54.840 0.051 0.000 0.829 353 L CB 0.351 42.553 42.059 0.239 0.000 1.211 353 L HN 0.430 nan 8.230 nan 0.000 0.427 354 R N 5.517 125.922 120.500 -0.159 0.000 2.230 354 R HA 0.369 4.708 4.340 -0.002 0.000 0.337 354 R C -0.254 175.939 176.300 -0.178 0.000 1.063 354 R CA -0.022 55.853 56.100 -0.375 0.000 0.935 354 R CB 1.052 30.829 30.300 -0.872 0.000 1.121 354 R HN 0.551 nan 8.270 nan 0.000 0.486 355 M N 2.961 122.549 119.600 -0.020 0.000 2.072 355 M HA 0.490 4.968 4.480 -0.002 0.000 0.331 355 M C -1.194 175.210 176.300 0.173 0.000 1.004 355 M CA -0.402 54.942 55.300 0.074 0.000 0.952 355 M CB 1.306 33.963 32.600 0.095 0.000 1.511 355 M HN 0.647 nan 8.290 nan 0.000 0.422 356 A N 4.309 127.265 122.820 0.228 0.000 2.330 356 A HA 0.864 5.183 4.320 -0.002 0.000 0.329 356 A C -1.086 176.638 177.584 0.234 0.000 1.135 356 A CA -0.490 51.730 52.037 0.305 0.000 0.817 356 A CB 1.633 20.822 19.000 0.315 0.000 1.269 356 A HN 0.841 nan 8.150 nan 0.000 0.469 357 E N 0.350 120.763 120.200 0.356 0.000 2.380 357 E HA 0.379 4.728 4.350 -0.002 0.000 0.281 357 E C -1.884 175.026 176.600 0.517 0.000 0.999 357 E CA -0.554 56.049 56.400 0.338 0.000 0.800 357 E CB 1.035 30.975 29.700 0.400 0.000 1.228 357 E HN 0.400 nan 8.360 nan 0.000 0.436 358 F N 1.820 121.823 119.950 0.089 0.000 2.573 358 F HA 0.320 4.846 4.527 -0.002 0.000 0.349 358 F C 0.936 176.803 175.800 0.112 0.000 1.213 358 F CA -0.489 57.563 58.000 0.087 0.000 1.300 358 F CB 0.567 39.622 39.000 0.091 0.000 1.661 358 F HN 0.461 nan 8.300 nan 0.000 0.616 359 G N 0.788 109.754 108.800 0.276 0.000 2.356 359 G HA2 0.156 4.115 3.960 -0.002 0.000 0.273 359 G HA3 0.156 4.115 3.960 -0.002 0.000 0.273 359 G C 0.224 175.194 174.900 0.117 0.000 1.213 359 G CA -0.344 44.866 45.100 0.184 0.000 0.955 359 G HN 0.421 nan 8.290 nan 0.000 0.454 360 S N 1.808 117.573 115.700 0.109 0.000 2.443 360 S HA 0.273 4.741 4.470 -0.002 0.000 0.284 360 S C 0.634 175.178 174.600 -0.094 0.000 1.206 360 S CA -0.660 57.563 58.200 0.038 0.000 1.074 360 S CB -0.703 62.581 63.200 0.141 0.000 0.963 360 S HN 0.607 nan 8.310 nan 0.000 0.501 361 C N 5.073 124.108 119.300 -0.442 0.000 2.407 361 C HA 0.675 5.134 4.460 -0.002 0.000 0.366 361 C C -0.155 174.261 174.990 -0.957 0.000 1.213 361 C CA -0.865 57.804 59.018 -0.580 0.000 2.011 361 C CB 0.852 28.178 27.740 -0.690 0.000 2.306 361 C HN 0.817 nan 8.230 nan 0.000 0.527 362 H N 0.570 119.477 119.070 -0.272 0.000 2.947 362 H HA 0.500 5.055 4.556 -0.002 0.000 0.354 362 H C -0.988 174.468 175.328 0.213 0.000 1.085 362 H CA -0.416 55.604 56.048 -0.045 0.000 1.253 362 H CB 1.710 31.461 29.762 -0.019 0.000 1.757 362 H HN 0.593 nan 8.280 nan 0.000 0.523 363 R N 1.568 122.341 120.500 0.454 0.000 2.604 363 R HA 0.129 4.467 4.340 -0.002 0.000 0.281 363 R C -0.428 176.132 176.300 0.433 0.000 1.020 363 R CA -0.873 55.496 56.100 0.449 0.000 0.899 363 R CB 1.907 32.481 30.300 0.457 0.000 1.205 363 R HN 0.386 nan 8.270 nan 0.000 0.450 364 N N 2.329 121.064 118.700 0.059 0.000 2.819 364 N HA -0.020 4.719 4.740 -0.002 0.000 0.284 364 N C -0.737 174.794 175.510 0.036 0.000 1.196 364 N CA 0.151 53.117 53.050 -0.140 0.000 1.114 364 N CB 0.427 38.540 38.487 -0.624 0.000 1.437 364 N HN 0.340 nan 8.380 nan 0.000 0.518 365 E N 1.995 122.290 120.200 0.159 0.000 2.344 365 E HA 0.154 4.503 4.350 -0.002 0.000 0.270 365 E C -2.199 174.461 176.600 0.099 0.000 1.021 365 E CA -1.880 54.600 56.400 0.132 0.000 0.887 365 E CB 0.287 30.093 29.700 0.176 0.000 0.997 365 E HN 0.419 nan 8.360 nan 0.000 0.429 366 P HA -0.044 nan 4.420 nan 0.000 0.261 366 P C 0.601 177.946 177.300 0.074 0.000 1.183 366 P CA 0.417 63.548 63.100 0.051 0.000 0.761 366 P CB 0.531 32.249 31.700 0.030 0.000 0.785 367 S N 3.432 119.176 115.700 0.074 0.000 2.406 367 S HA -0.280 4.189 4.470 -0.002 0.000 0.242 367 S C 2.176 176.827 174.600 0.086 0.000 1.079 367 S CA 2.126 60.377 58.200 0.084 0.000 1.133 367 S CB -1.351 61.892 63.200 0.070 0.000 1.005 367 S HN 0.759 nan 8.310 nan 0.000 0.443 368 G N 1.219 110.060 108.800 0.068 0.000 2.440 368 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.218 368 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.218 368 G C 1.535 176.486 174.900 0.084 0.000 1.154 368 G CA 1.366 46.506 45.100 0.066 0.000 0.767 368 G HN 0.722 nan 8.290 nan 0.000 0.552 369 S N 0.024 115.776 115.700 0.086 0.000 2.595 369 S HA 0.228 4.697 4.470 -0.002 0.000 0.235 369 S C 1.040 175.742 174.600 0.170 0.000 0.974 369 S CA -0.226 58.039 58.200 0.108 0.000 0.942 369 S CB -0.352 62.903 63.200 0.092 0.000 0.766 369 S HN 0.238 nan 8.310 nan 0.000 0.536 370 L N 1.707 123.032 121.223 0.169 0.000 2.467 370 L HA 0.411 4.750 4.340 -0.002 0.000 0.270 370 L C 0.184 177.226 176.870 0.288 0.000 1.205 370 L CA -0.068 54.892 54.840 0.200 0.000 0.828 370 L CB 0.181 42.337 42.059 0.162 0.000 1.101 370 L HN 0.431 nan 8.230 nan 0.000 0.479 371 H N 0.782 119.939 119.070 0.145 0.000 3.174 371 H HA 0.346 4.900 4.556 -0.002 0.000 0.307 371 H C 0.128 175.541 175.328 0.141 0.000 1.116 371 H CA 0.175 56.323 56.048 0.167 0.000 1.489 371 H CB 0.714 30.642 29.762 0.276 0.000 2.104 371 H HN 0.732 nan 8.280 nan 0.000 0.414 372 G N 2.779 111.452 108.800 -0.212 0.000 2.616 372 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.361 372 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.361 372 G C 0.869 175.761 174.900 -0.013 0.000 1.361 372 G CA 0.811 45.883 45.100 -0.047 0.000 0.969 372 G HN 0.699 nan 8.290 nan 0.000 0.528 373 L N 0.756 121.969 121.223 -0.017 0.000 2.591 373 L HA 0.182 4.521 4.340 -0.002 0.000 0.228 373 L C 2.835 179.527 176.870 -0.297 0.000 1.133 373 L CA 0.072 54.786 54.840 -0.209 0.000 0.880 373 L CB -0.324 41.574 42.059 -0.269 0.000 1.033 373 L HN 0.391 nan 8.230 nan 0.000 0.450 374 M N -0.332 119.034 119.600 -0.388 0.000 2.248 374 M HA 0.012 4.491 4.480 -0.002 0.000 0.265 374 M C 1.069 177.063 176.300 -0.509 0.000 1.079 374 M CA 1.143 56.012 55.300 -0.720 0.000 1.150 374 M CB -0.494 31.378 32.600 -1.214 0.000 1.366 374 M HN 0.092 nan 8.290 nan 0.000 0.433 375 R N 1.465 121.866 120.500 -0.165 0.000 2.472 375 R HA 0.490 4.829 4.340 -0.002 0.000 0.294 375 R C -1.373 174.971 176.300 0.073 0.000 1.243 375 R CA -0.236 55.874 56.100 0.016 0.000 1.023 375 R CB 1.154 31.596 30.300 0.237 0.000 1.157 375 R HN 0.076 nan 8.270 nan 0.000 0.530 376 V N 0.647 120.601 119.914 0.068 0.000 3.046 376 V HA 0.548 4.667 4.120 -0.002 0.000 0.316 376 V C 0.927 177.184 176.094 0.271 0.000 1.104 376 V CA -1.047 61.346 62.300 0.154 0.000 1.006 376 V CB 2.186 34.092 31.823 0.139 0.000 1.058 376 V HN 0.626 nan 8.190 nan 0.000 0.440 377 R N 1.427 122.086 120.500 0.265 0.000 2.153 377 R HA 0.211 4.550 4.340 -0.002 0.000 0.218 377 R C 0.867 177.336 176.300 0.282 0.000 1.072 377 R CA 1.081 57.380 56.100 0.331 0.000 0.990 377 R CB 0.216 30.713 30.300 0.328 0.000 0.889 377 R HN 0.949 nan 8.270 nan 0.000 0.452 378 G N 1.475 110.383 108.800 0.179 0.000 2.782 378 G HA2 0.468 4.427 3.960 -0.002 0.000 0.289 378 G HA3 0.468 4.427 3.960 -0.002 0.000 0.289 378 G C -0.625 174.272 174.900 -0.005 0.000 1.463 378 G CA -0.518 44.484 45.100 -0.162 0.000 1.019 378 G HN 0.077 nan 8.290 nan 0.000 0.536 379 F N -0.120 119.749 119.950 -0.135 0.000 2.835 379 F HA 0.903 5.429 4.527 -0.002 0.000 0.373 379 F C -0.133 175.693 175.800 0.042 0.000 1.209 379 F CA -1.619 56.391 58.000 0.018 0.000 1.082 379 F CB 1.327 40.343 39.000 0.027 0.000 1.472 379 F HN 0.133 nan 8.300 nan 0.000 0.519 380 T N 1.031 115.822 114.554 0.395 0.000 3.077 380 T HA 0.267 4.616 4.350 -0.002 0.000 0.359 380 T C -0.766 174.065 174.700 0.220 0.000 1.108 380 T CA -0.579 61.671 62.100 0.249 0.000 1.170 380 T CB 0.578 69.659 68.868 0.355 0.000 1.045 380 T HN 0.525 nan 8.240 nan 0.000 0.505 381 Q N 2.103 122.057 119.800 0.256 0.000 2.432 381 Q HA 0.088 4.427 4.340 -0.002 0.000 0.264 381 Q C 0.603 176.597 176.000 -0.011 0.000 1.035 381 Q CA 0.008 55.904 55.803 0.155 0.000 0.908 381 Q CB 0.702 29.563 28.738 0.204 0.000 1.280 381 Q HN 0.672 nan 8.270 nan 0.000 0.455 382 D N 0.867 121.186 120.400 -0.135 0.000 2.559 382 D HA -0.025 4.613 4.640 -0.002 0.000 0.234 382 D C -0.290 175.929 176.300 -0.136 0.000 1.226 382 D CA -0.159 53.654 54.000 -0.312 0.000 0.830 382 D CB 0.111 40.598 40.800 -0.521 0.000 1.028 382 D HN 0.515 nan 8.370 nan 0.000 0.492 383 D N 0.952 121.336 120.400 -0.027 0.000 2.356 383 D HA 0.387 5.026 4.640 -0.002 0.000 0.258 383 D C -0.075 176.253 176.300 0.047 0.000 1.279 383 D CA -0.512 53.465 54.000 -0.039 0.000 1.016 383 D CB 1.231 41.978 40.800 -0.089 0.000 1.107 383 D HN 0.201 nan 8.370 nan 0.000 0.544 384 A N -1.363 121.419 122.820 -0.063 0.000 2.566 384 A HA 0.555 4.873 4.320 -0.002 0.000 0.290 384 A C -1.768 175.629 177.584 -0.312 0.000 1.071 384 A CA -0.837 51.261 52.037 0.103 0.000 0.658 384 A CB 1.090 20.252 19.000 0.271 0.000 1.285 384 A HN 0.725 nan 8.150 nan 0.000 0.427 385 H N -0.753 118.318 119.070 0.002 0.000 2.771 385 H HA 0.660 5.215 4.556 -0.002 0.000 0.361 385 H C -0.979 174.021 175.328 -0.546 0.000 1.108 385 H CA -0.282 55.554 56.048 -0.353 0.000 1.201 385 H CB 1.673 31.152 29.762 -0.471 0.000 1.681 385 H HN 0.557 nan 8.280 nan 0.000 0.534 386 I N 3.454 123.707 120.570 -0.529 0.000 2.377 386 I HA 0.231 4.400 4.170 -0.002 0.000 0.293 386 I C -0.832 174.849 176.117 -0.726 0.000 0.987 386 I CA -0.560 60.426 61.300 -0.524 0.000 1.185 386 I CB 0.878 38.690 38.000 -0.313 0.000 1.341 386 I HN 0.380 nan 8.210 nan 0.000 0.455 387 F N 5.878 125.670 119.950 -0.263 0.000 2.427 387 F HA 0.554 5.080 4.527 -0.002 0.000 0.346 387 F C 0.332 175.969 175.800 -0.273 0.000 1.120 387 F CA -0.613 57.169 58.000 -0.365 0.000 1.033 387 F CB 1.429 40.001 39.000 -0.714 0.000 1.126 387 F HN 0.529 nan 8.300 nan 0.000 0.462 388 C N -0.097 119.139 119.300 -0.106 0.000 3.275 388 C HA 0.757 5.216 4.460 -0.002 0.000 0.340 388 C C 0.025 174.957 174.990 -0.097 0.000 1.366 388 C CA -0.870 58.069 59.018 -0.132 0.000 1.227 388 C CB 0.963 28.637 27.740 -0.109 0.000 1.512 388 C HN 1.028 nan 8.230 nan 0.000 0.461 389 T N -1.004 113.487 114.554 -0.105 0.000 2.766 389 T HA 0.357 4.706 4.350 -0.002 0.000 0.295 389 T C 0.894 175.631 174.700 0.062 0.000 1.024 389 T CA 0.672 62.789 62.100 0.029 0.000 1.018 389 T CB 0.616 69.509 68.868 0.041 0.000 1.002 389 T HN 0.972 nan 8.240 nan 0.000 0.532 390 E N -0.056 120.211 120.200 0.113 0.000 2.442 390 E HA -0.030 4.319 4.350 -0.002 0.000 0.195 390 E C 1.186 177.826 176.600 0.066 0.000 1.030 390 E CA 0.349 56.815 56.400 0.109 0.000 0.869 390 E CB -0.082 29.717 29.700 0.166 0.000 0.857 390 E HN 0.714 nan 8.360 nan 0.000 0.505 391 E N 1.487 121.715 120.200 0.048 0.000 2.274 391 E HA -0.090 4.258 4.350 -0.002 0.000 0.194 391 E C 1.815 178.422 176.600 0.010 0.000 0.996 391 E CA 0.856 57.272 56.400 0.027 0.000 0.840 391 E CB -0.029 29.681 29.700 0.017 0.000 0.772 391 E HN 0.399 nan 8.360 nan 0.000 0.491 392 Q N -0.094 119.707 119.800 0.003 0.000 2.331 392 Q HA 0.056 4.395 4.340 -0.002 0.000 0.203 392 Q C 2.028 178.013 176.000 -0.024 0.000 0.944 392 Q CA 0.423 56.214 55.803 -0.020 0.000 0.892 392 Q CB 0.057 28.771 28.738 -0.039 0.000 0.983 392 Q HN 0.347 nan 8.270 nan 0.000 0.482 393 I N 1.165 121.730 120.570 -0.009 0.000 2.145 393 I HA -0.380 3.788 4.170 -0.002 0.000 0.244 393 I C 2.641 178.744 176.117 -0.022 0.000 1.075 393 I CA 1.555 62.842 61.300 -0.022 0.000 1.332 393 I CB -0.377 37.626 38.000 0.005 0.000 1.033 393 I HN 0.233 nan 8.210 nan 0.000 0.410 394 R N 1.533 122.030 120.500 -0.005 0.000 2.151 394 R HA -0.226 4.113 4.340 -0.002 0.000 0.220 394 R C 1.935 178.228 176.300 -0.012 0.000 1.120 394 R CA 2.679 58.777 56.100 -0.003 0.000 0.882 394 R CB -0.447 29.857 30.300 0.006 0.000 0.806 394 R HN 0.231 nan 8.270 nan 0.000 0.440 395 D N 0.132 120.522 120.400 -0.016 0.000 2.218 395 D HA -0.231 4.408 4.640 -0.002 0.000 0.194 395 D C 1.836 178.117 176.300 -0.032 0.000 1.007 395 D CA 1.707 55.691 54.000 -0.026 0.000 0.879 395 D CB -0.314 40.464 40.800 -0.036 0.000 0.918 395 D HN 0.353 nan 8.370 nan 0.000 0.449 396 E N 0.046 120.223 120.200 -0.039 0.000 2.051 396 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 396 E C 2.192 178.775 176.600 -0.028 0.000 0.991 396 E CA 0.432 56.804 56.400 -0.047 0.000 0.799 396 E CB -0.358 29.299 29.700 -0.072 0.000 0.748 396 E HN 0.171 nan 8.360 nan 0.000 0.449 397 V N 1.333 121.229 119.914 -0.030 0.000 2.358 397 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 397 V C 1.714 177.813 176.094 0.008 0.000 1.047 397 V CA 1.864 64.152 62.300 -0.021 0.000 1.035 397 V CB -0.673 31.131 31.823 -0.031 0.000 0.658 397 V HN 0.246 nan 8.190 nan 0.000 0.452 398 N N 1.287 119.996 118.700 0.014 0.000 2.025 398 N HA -0.149 4.590 4.740 -0.002 0.000 0.194 398 N C 1.951 177.490 175.510 0.049 0.000 1.044 398 N CA 1.784 54.855 53.050 0.036 0.000 0.851 398 N CB -1.073 37.428 38.487 0.024 0.000 1.036 398 N HN 0.457 nan 8.380 nan 0.000 0.422 399 G N 0.144 108.964 108.800 0.034 0.000 2.507 399 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.221 399 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.221 399 G C 1.716 176.723 174.900 0.178 0.000 1.119 399 G CA 1.226 46.376 45.100 0.083 0.000 0.751 399 G HN 0.389 nan 8.290 nan 0.000 0.574 400 C N 0.402 119.753 119.300 0.085 0.000 2.496 400 C HA 0.031 4.490 4.460 -0.002 0.000 0.281 400 C C 2.768 177.706 174.990 -0.086 0.000 1.250 400 C CA 0.439 59.462 59.018 0.008 0.000 1.717 400 C CB -0.841 26.880 27.740 -0.031 0.000 2.082 400 C HN 0.418 nan 8.230 nan 0.000 0.472 401 I N 1.360 121.905 120.570 -0.043 0.000 2.074 401 I HA -0.283 3.886 4.170 -0.002 0.000 0.238 401 I C 2.548 178.638 176.117 -0.044 0.000 1.037 401 I CA 1.950 63.225 61.300 -0.041 0.000 1.301 401 I CB -1.708 36.387 38.000 0.159 0.000 1.016 401 I HN 0.422 nan 8.210 nan 0.000 0.400 402 R N 0.160 120.722 120.500 0.104 0.000 2.140 402 R HA -0.237 4.102 4.340 -0.002 0.000 0.250 402 R C 2.261 178.612 176.300 0.085 0.000 1.150 402 R CA 1.471 57.664 56.100 0.157 0.000 0.966 402 R CB -0.690 29.702 30.300 0.152 0.000 0.869 402 R HN 0.254 nan 8.270 nan 0.000 0.445 403 L N 0.472 121.708 121.223 0.022 0.000 2.046 403 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 403 L C 2.103 178.807 176.870 -0.277 0.000 1.077 403 L CA 1.529 56.296 54.840 -0.123 0.000 0.747 403 L CB -0.275 41.662 42.059 -0.204 0.000 0.896 403 L HN -0.026 nan 8.230 nan 0.000 0.432 404 V N -1.355 118.266 119.914 -0.489 0.000 2.287 404 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 404 V C 2.243 177.851 176.094 -0.809 0.000 1.053 404 V CA 1.924 63.679 62.300 -0.908 0.000 1.027 404 V CB -1.127 29.765 31.823 -1.552 0.000 0.646 404 V HN 0.349 nan 8.190 nan 0.000 0.447 405 Y N 1.158 121.269 120.300 -0.316 0.000 2.130 405 Y HA -0.168 4.381 4.550 -0.002 0.000 0.287 405 Y C 2.546 178.459 175.900 0.022 0.000 1.124 405 Y CA 1.477 59.530 58.100 -0.078 0.000 1.118 405 Y CB -1.041 37.432 38.460 0.021 0.000 0.994 405 Y HN 0.437 nan 8.280 nan 0.000 0.497 406 D N -0.435 120.073 120.400 0.181 0.000 2.280 406 D HA -0.240 4.399 4.640 -0.002 0.000 0.206 406 D C 1.987 178.377 176.300 0.149 0.000 0.988 406 D CA 1.559 55.646 54.000 0.146 0.000 0.886 406 D CB -0.226 40.639 40.800 0.108 0.000 0.914 406 D HN 0.374 nan 8.370 nan 0.000 0.473 407 M N -1.533 118.135 119.600 0.114 0.000 2.412 407 M HA -0.026 4.453 4.480 -0.002 0.000 0.263 407 M C 1.334 177.819 176.300 0.309 0.000 1.122 407 M CA 0.380 55.816 55.300 0.228 0.000 1.179 407 M CB 0.060 32.711 32.600 0.085 0.000 1.335 407 M HN -0.003 nan 8.290 nan 0.000 0.465 408 Y N 0.533 120.848 120.300 0.024 0.000 2.165 408 Y HA -0.241 4.308 4.550 -0.002 0.000 0.286 408 Y C 2.989 178.871 175.900 -0.031 0.000 1.155 408 Y CA 1.477 59.577 58.100 0.000 0.000 1.164 408 Y CB -1.607 37.035 38.460 0.303 0.000 0.978 408 Y HN 0.429 nan 8.280 nan 0.000 0.513 409 S N -1.195 114.686 115.700 0.301 0.000 2.407 409 S HA -0.251 4.218 4.470 -0.002 0.000 0.235 409 S C 1.971 176.699 174.600 0.214 0.000 1.036 409 S CA 1.902 60.238 58.200 0.227 0.000 1.013 409 S CB -1.158 62.169 63.200 0.212 0.000 0.820 409 S HN 0.466 nan 8.310 nan 0.000 0.476 410 T N 1.288 116.028 114.554 0.310 0.000 2.849 410 T HA 0.023 4.372 4.350 -0.002 0.000 0.270 410 T C 0.784 175.740 174.700 0.425 0.000 1.066 410 T CA 1.355 63.670 62.100 0.358 0.000 1.130 410 T CB -0.441 68.674 68.868 0.411 0.000 0.864 410 T HN 0.549 nan 8.240 nan 0.000 0.481 411 F N 0.309 120.170 119.950 -0.148 0.000 2.749 411 F HA 0.420 4.945 4.527 -0.002 0.000 0.300 411 F C 1.765 177.422 175.800 -0.239 0.000 1.103 411 F CA -1.060 56.817 58.000 -0.206 0.000 1.342 411 F CB -0.816 37.743 39.000 -0.734 0.000 1.098 411 F HN 0.171 nan 8.300 nan 0.000 0.586 412 G N 1.291 110.100 108.800 0.015 0.000 2.370 412 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.295 412 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.295 412 G C -0.330 174.623 174.900 0.088 0.000 1.045 412 G CA -0.433 44.699 45.100 0.053 0.000 1.199 412 G HN 0.054 nan 8.290 nan 0.000 0.513 413 F N 0.052 120.129 119.950 0.211 0.000 2.396 413 F HA 0.455 4.980 4.527 -0.002 0.000 0.343 413 F C 1.429 177.319 175.800 0.150 0.000 1.104 413 F CA -1.361 56.731 58.000 0.153 0.000 1.161 413 F CB 1.148 40.237 39.000 0.149 0.000 1.146 413 F HN 0.206 nan 8.300 nan 0.000 0.522 414 E N 1.392 121.783 120.200 0.318 0.000 2.094 414 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 414 E C 0.356 177.069 176.600 0.188 0.000 0.950 414 E CA 0.356 56.874 56.400 0.197 0.000 0.842 414 E CB -0.030 29.737 29.700 0.111 0.000 0.816 414 E HN 0.378 nan 8.360 nan 0.000 0.465 415 K N 1.540 122.032 120.400 0.152 0.000 2.292 415 K HA 0.253 4.572 4.320 -0.002 0.000 0.290 415 K C -0.615 176.132 176.600 0.245 0.000 1.083 415 K CA 0.076 56.436 56.287 0.122 0.000 0.918 415 K CB 0.019 32.515 32.500 -0.006 0.000 1.089 415 K HN -0.022 nan 8.250 nan 0.000 0.473 416 I N 5.984 126.728 120.570 0.290 0.000 2.623 416 I HA 0.083 4.252 4.170 -0.002 0.000 0.275 416 I C -0.841 175.470 176.117 0.323 0.000 1.108 416 I CA -0.897 60.636 61.300 0.389 0.000 1.120 416 I CB 1.631 39.958 38.000 0.544 0.000 1.249 416 I HN 0.295 nan 8.210 nan 0.000 0.500 417 V N 6.856 126.952 119.914 0.304 0.000 2.427 417 V HA 0.568 4.687 4.120 -0.002 0.000 0.286 417 V C -0.284 175.868 176.094 0.097 0.000 1.034 417 V CA -0.157 62.268 62.300 0.209 0.000 0.893 417 V CB 1.939 33.902 31.823 0.233 0.000 0.982 417 V HN 0.270 nan 8.190 nan 0.000 0.452 418 V N 7.237 127.165 119.914 0.023 0.000 2.567 418 V HA 0.618 4.737 4.120 -0.002 0.000 0.289 418 V C 0.193 176.302 176.094 0.024 0.000 1.049 418 V CA -0.575 61.648 62.300 -0.129 0.000 0.969 418 V CB 1.489 33.189 31.823 -0.204 0.000 0.995 418 V HN 0.971 nan 8.190 nan 0.000 0.471 419 K N 3.538 123.915 120.400 -0.038 0.000 2.435 419 K HA 0.610 4.929 4.320 -0.002 0.000 0.251 419 K C -1.444 175.164 176.600 0.014 0.000 0.954 419 K CA -0.900 55.431 56.287 0.073 0.000 0.820 419 K CB 2.784 35.310 32.500 0.043 0.000 1.292 419 K HN 0.410 nan 8.250 nan 0.000 0.436 420 L N 1.749 123.044 121.223 0.121 0.000 2.495 420 L HA 0.240 4.578 4.340 -0.002 0.000 0.248 420 L C -0.950 175.877 176.870 -0.072 0.000 1.229 420 L CA -0.172 54.650 54.840 -0.029 0.000 0.942 420 L CB 0.651 42.672 42.059 -0.063 0.000 1.242 420 L HN 0.515 nan 8.230 nan 0.000 0.484 421 S N 1.249 116.921 115.700 -0.047 0.000 2.575 421 S HA 0.265 4.734 4.470 -0.002 0.000 0.295 421 S C 0.652 175.222 174.600 -0.050 0.000 1.267 421 S CA 0.372 58.550 58.200 -0.037 0.000 1.074 421 S CB -0.181 63.004 63.200 -0.025 0.000 0.829 421 S HN 0.725 nan 8.310 nan 0.000 0.497 422 T N 0.641 115.159 114.554 -0.059 0.000 2.945 422 T HA 0.480 4.829 4.350 -0.002 0.000 0.286 422 T C 0.058 174.709 174.700 -0.082 0.000 1.025 422 T CA -1.419 60.656 62.100 -0.041 0.000 1.039 422 T CB 0.706 69.506 68.868 -0.113 0.000 1.068 422 T HN 0.673 nan 8.240 nan 0.000 0.497 423 R N 1.103 121.481 120.500 -0.203 0.000 3.651 423 R HA -0.090 4.249 4.340 -0.002 0.000 0.201 423 R C -2.559 173.411 176.300 -0.549 0.000 0.627 423 R CA -0.331 55.172 56.100 -0.995 0.000 0.952 423 R CB -1.356 28.195 30.300 -1.249 0.000 1.005 423 R HN 0.520 nan 8.270 nan 0.000 0.327 424 P HA 0.048 nan 4.420 nan 0.000 0.286 424 P C 0.439 177.620 177.300 -0.198 0.000 1.293 424 P CA -0.265 62.718 63.100 -0.194 0.000 0.770 424 P CB 0.674 32.334 31.700 -0.066 0.000 1.206 425 E N 0.876 121.009 120.200 -0.111 0.000 2.013 425 E HA -0.178 4.171 4.350 -0.002 0.000 0.202 425 E C 0.390 176.941 176.600 -0.081 0.000 1.018 425 E CA 1.799 58.144 56.400 -0.093 0.000 0.834 425 E CB -0.561 29.102 29.700 -0.061 0.000 0.770 425 E HN 0.334 nan 8.360 nan 0.000 0.459 426 K N 2.089 122.469 120.400 -0.032 0.000 2.231 426 K HA 0.159 4.478 4.320 -0.002 0.000 0.255 426 K C 0.069 176.729 176.600 0.099 0.000 1.108 426 K CA -0.414 55.877 56.287 0.007 0.000 0.997 426 K CB 0.629 33.125 32.500 -0.007 0.000 1.549 426 K HN 0.177 nan 8.250 nan 0.000 0.419 427 R N 2.280 122.827 120.500 0.079 0.000 2.603 427 R HA 0.421 4.760 4.340 -0.002 0.000 0.231 427 R C 0.929 177.451 176.300 0.371 0.000 1.263 427 R CA -0.564 55.708 56.100 0.288 0.000 1.102 427 R CB 0.093 30.412 30.300 0.031 0.000 1.527 427 R HN 0.564 nan 8.270 nan 0.000 0.554 428 I N -4.250 116.661 120.570 0.569 0.000 4.541 428 I HA 0.454 4.623 4.170 -0.002 0.000 0.337 428 I C 0.021 176.383 176.117 0.408 0.000 1.338 428 I CA -0.505 61.052 61.300 0.428 0.000 1.244 428 I CB 1.189 39.456 38.000 0.445 0.000 1.417 428 I HN 0.545 nan 8.210 nan 0.000 0.501 429 G N 1.343 110.488 108.800 0.576 0.000 2.511 429 G HA2 0.534 4.493 3.960 -0.002 0.000 0.318 429 G HA3 0.534 4.493 3.960 -0.002 0.000 0.318 429 G C -0.443 174.718 174.900 0.434 0.000 1.210 429 G CA -0.277 45.082 45.100 0.431 0.000 0.969 429 G HN 0.324 nan 8.290 nan 0.000 0.484 430 S N -0.204 115.664 115.700 0.281 0.000 2.572 430 S HA 0.106 4.575 4.470 -0.002 0.000 0.279 430 S C 0.610 175.379 174.600 0.280 0.000 1.341 430 S CA 0.209 58.538 58.200 0.214 0.000 1.043 430 S CB 1.234 64.509 63.200 0.125 0.000 0.887 430 S HN 0.511 nan 8.310 nan 0.000 0.516 431 D N 1.681 122.198 120.400 0.195 0.000 2.133 431 D HA -0.209 4.430 4.640 -0.002 0.000 0.192 431 D C 1.830 178.248 176.300 0.196 0.000 1.001 431 D CA 1.987 56.097 54.000 0.184 0.000 0.844 431 D CB -0.381 40.471 40.800 0.087 0.000 0.944 431 D HN 0.922 nan 8.370 nan 0.000 0.447 432 E N 0.701 120.975 120.200 0.124 0.000 2.114 432 E HA -0.277 4.072 4.350 -0.002 0.000 0.199 432 E C 1.791 178.432 176.600 0.068 0.000 1.008 432 E CA 1.487 57.934 56.400 0.078 0.000 0.810 432 E CB -0.427 29.297 29.700 0.040 0.000 0.739 432 E HN 0.370 nan 8.360 nan 0.000 0.456 433 M N -1.224 118.428 119.600 0.087 0.000 2.077 433 M HA -0.032 4.447 4.480 -0.002 0.000 0.261 433 M C 2.009 178.388 176.300 0.132 0.000 1.070 433 M CA 1.766 57.069 55.300 0.004 0.000 1.125 433 M CB -0.542 32.072 32.600 0.023 0.000 1.339 433 M HN 0.156 nan 8.290 nan 0.000 0.409 434 W N 1.391 122.759 121.300 0.112 0.000 2.342 434 W HA -0.208 4.451 4.660 -0.002 0.000 0.297 434 W C 1.896 178.466 176.519 0.084 0.000 1.213 434 W CA 1.397 58.809 57.345 0.111 0.000 1.251 434 W CB -0.687 28.812 29.460 0.065 0.000 1.136 434 W HN 0.266 nan 8.180 nan 0.000 0.526 435 D N -0.575 119.996 120.400 0.285 0.000 2.120 435 D HA -0.239 4.400 4.640 -0.002 0.000 0.191 435 D C 2.094 178.484 176.300 0.151 0.000 0.994 435 D CA 1.816 55.923 54.000 0.179 0.000 0.838 435 D CB -0.759 40.114 40.800 0.122 0.000 0.976 435 D HN -0.023 nan 8.370 nan 0.000 0.447 436 R N 0.476 121.048 120.500 0.119 0.000 2.115 436 R HA -0.240 4.099 4.340 -0.002 0.000 0.239 436 R C 2.152 178.577 176.300 0.210 0.000 1.133 436 R CA 1.905 58.078 56.100 0.122 0.000 0.935 436 R CB -0.497 29.820 30.300 0.029 0.000 0.853 436 R HN 0.183 nan 8.270 nan 0.000 0.433 437 A N 1.097 124.109 122.820 0.321 0.000 1.884 437 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 437 A C 2.005 179.617 177.584 0.046 0.000 1.197 437 A CA 2.121 54.284 52.037 0.209 0.000 0.637 437 A CB -0.710 18.304 19.000 0.024 0.000 0.827 437 A HN 0.619 nan 8.150 nan 0.000 0.450 438 E N -0.431 119.819 120.200 0.084 0.000 2.031 438 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 438 E C 2.435 179.057 176.600 0.037 0.000 0.994 438 E CA 0.926 57.352 56.400 0.044 0.000 0.800 438 E CB -0.414 29.338 29.700 0.087 0.000 0.752 438 E HN 0.615 nan 8.360 nan 0.000 0.447 439 A N 2.352 125.223 122.820 0.084 0.000 1.852 439 A HA -0.333 3.986 4.320 -0.002 0.000 0.217 439 A C 1.890 179.517 177.584 0.071 0.000 1.215 439 A CA 2.249 54.343 52.037 0.094 0.000 0.641 439 A CB -0.981 18.078 19.000 0.098 0.000 0.838 439 A HN 0.193 nan 8.150 nan 0.000 0.450 440 D N -0.307 120.134 120.400 0.069 0.000 2.204 440 D HA -0.226 4.413 4.640 -0.002 0.000 0.189 440 D C 1.979 178.281 176.300 0.003 0.000 1.006 440 D CA 1.864 55.892 54.000 0.046 0.000 0.855 440 D CB -0.445 40.389 40.800 0.056 0.000 0.946 440 D HN 0.465 nan 8.370 nan 0.000 0.448 441 L N 0.698 121.900 121.223 -0.035 0.000 1.970 441 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 441 L C 2.765 179.575 176.870 -0.100 0.000 1.071 441 L CA 1.364 56.152 54.840 -0.086 0.000 0.751 441 L CB -0.543 41.438 42.059 -0.130 0.000 0.889 441 L HN 0.005 nan 8.230 nan 0.000 0.432 442 A N -0.103 122.684 122.820 -0.054 0.000 1.859 442 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 442 A C 2.298 179.931 177.584 0.081 0.000 1.198 442 A CA 2.350 54.407 52.037 0.033 0.000 0.629 442 A CB -1.154 18.003 19.000 0.261 0.000 0.830 442 A HN 0.216 nan 8.150 nan 0.000 0.446 443 V N -0.049 119.921 119.914 0.092 0.000 2.277 443 V HA -0.368 3.751 4.120 -0.002 0.000 0.253 443 V C 3.037 179.166 176.094 0.059 0.000 1.067 443 V CA 2.428 64.781 62.300 0.087 0.000 1.047 443 V CB -1.553 30.310 31.823 0.068 0.000 0.649 443 V HN 0.708 nan 8.190 nan 0.000 0.447 444 A N -0.047 122.784 122.820 0.020 0.000 1.849 444 A HA -0.200 4.118 4.320 -0.002 0.000 0.217 444 A C 2.139 179.732 177.584 0.014 0.000 1.202 444 A CA 2.121 54.164 52.037 0.010 0.000 0.629 444 A CB -0.705 18.285 19.000 -0.016 0.000 0.834 444 A HN 0.372 nan 8.150 nan 0.000 0.447 445 L N 0.612 121.799 121.223 -0.060 0.000 1.957 445 L HA -0.281 4.058 4.340 -0.002 0.000 0.228 445 L C 2.725 179.664 176.870 0.115 0.000 1.086 445 L CA 2.738 57.536 54.840 -0.071 0.000 0.796 445 L CB -1.965 39.792 42.059 -0.504 0.000 0.900 445 L HN 0.814 nan 8.230 nan 0.000 0.439 446 E N -0.308 120.031 120.200 0.231 0.000 2.267 446 E HA -0.276 4.073 4.350 -0.002 0.000 0.197 446 E C 1.799 178.479 176.600 0.132 0.000 0.998 446 E CA 1.438 57.980 56.400 0.236 0.000 0.830 446 E CB -0.410 29.445 29.700 0.258 0.000 0.751 446 E HN 0.657 nan 8.360 nan 0.000 0.491 447 E N 0.808 121.069 120.200 0.102 0.000 2.358 447 E HA -0.090 4.258 4.350 -0.002 0.000 0.195 447 E C 0.633 177.273 176.600 0.067 0.000 1.010 447 E CA 0.781 57.225 56.400 0.073 0.000 0.856 447 E CB 0.177 29.912 29.700 0.059 0.000 0.795 447 E HN 0.262 nan 8.360 nan 0.000 0.504 448 N N 0.525 119.274 118.700 0.081 0.000 2.187 448 N HA 0.086 4.825 4.740 -0.002 0.000 0.212 448 N C -0.860 174.696 175.510 0.078 0.000 1.152 448 N CA -0.052 53.045 53.050 0.078 0.000 0.872 448 N CB 0.781 39.331 38.487 0.105 0.000 1.025 448 N HN 0.031 nan 8.380 nan 0.000 0.514 449 N N 0.731 119.486 118.700 0.093 0.000 2.758 449 N HA -0.149 4.590 4.740 -0.002 0.000 0.248 449 N C -1.148 174.428 175.510 0.110 0.000 1.076 449 N CA 0.656 53.761 53.050 0.091 0.000 0.696 449 N CB -1.012 37.505 38.487 0.050 0.000 0.979 449 N HN 0.243 nan 8.380 nan 0.000 0.550 450 I N 0.610 121.280 120.570 0.167 0.000 2.315 450 I HA 0.325 4.494 4.170 -0.002 0.000 0.291 450 I C -1.882 174.427 176.117 0.319 0.000 1.006 450 I CA -1.947 59.471 61.300 0.198 0.000 1.265 450 I CB 0.667 38.787 38.000 0.200 0.000 1.387 450 I HN -0.219 nan 8.210 nan 0.000 0.475 451 P HA 0.439 nan 4.420 nan 0.000 0.278 451 P C -0.874 176.623 177.300 0.328 0.000 1.238 451 P CA 0.079 63.296 63.100 0.194 0.000 0.794 451 P CB 0.722 32.465 31.700 0.072 0.000 0.955 452 F N -1.409 118.545 119.950 0.007 0.000 3.052 452 F HA 0.687 5.213 4.527 -0.002 0.000 0.323 452 F C -1.385 174.425 175.800 0.017 0.000 1.178 452 F CA -1.183 56.825 58.000 0.014 0.000 0.892 452 F CB 1.178 40.195 39.000 0.028 0.000 1.416 452 F HN 0.190 nan 8.300 nan 0.000 0.488 453 E N -0.065 120.293 120.200 0.265 0.000 2.331 453 E HA 0.333 4.682 4.350 -0.002 0.000 0.275 453 E C -2.039 174.802 176.600 0.402 0.000 0.895 453 E CA -1.067 55.413 56.400 0.133 0.000 0.753 453 E CB 2.295 32.033 29.700 0.064 0.000 1.216 453 E HN 0.412 nan 8.360 nan 0.000 0.434 454 Y N 1.464 121.828 120.300 0.106 0.000 2.442 454 Y HA 0.035 4.584 4.550 -0.002 0.000 0.330 454 Y C 1.149 177.085 175.900 0.059 0.000 1.129 454 Y CA -0.372 57.795 58.100 0.112 0.000 1.365 454 Y CB 0.753 39.264 38.460 0.085 0.000 1.233 454 Y HN 0.611 nan 8.280 nan 0.000 0.529 455 Q N 3.211 123.115 119.800 0.173 0.000 2.247 455 Q HA 0.253 4.592 4.340 -0.002 0.000 0.205 455 Q C -0.405 175.625 176.000 0.049 0.000 0.896 455 Q CA -0.033 55.819 55.803 0.082 0.000 0.950 455 Q CB -0.744 28.019 28.738 0.040 0.000 1.054 455 Q HN 0.697 nan 8.270 nan 0.000 0.482 456 L N 0.117 121.386 121.223 0.077 0.000 4.422 456 L HA -0.346 3.993 4.340 -0.002 0.000 0.545 456 L C 1.272 178.139 176.870 -0.005 0.000 1.042 456 L CA 1.142 56.006 54.840 0.040 0.000 0.533 456 L CB -0.742 41.358 42.059 0.068 0.000 0.674 456 L HN 0.608 nan 8.230 nan 0.000 1.072 457 G N 1.370 110.144 108.800 -0.042 0.000 2.176 457 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.253 457 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.253 457 G C 0.121 174.987 174.900 -0.056 0.000 0.979 457 G CA 0.452 45.514 45.100 -0.063 0.000 0.641 457 G HN 0.642 nan 8.290 nan 0.000 0.530 458 E N -0.630 119.548 120.200 -0.038 0.000 2.285 458 E HA 0.692 5.041 4.350 -0.002 0.000 0.254 458 E C 0.622 177.215 176.600 -0.012 0.000 1.011 458 E CA 0.796 57.182 56.400 -0.024 0.000 0.873 458 E CB 1.363 31.054 29.700 -0.014 0.000 1.229 458 E HN 1.678 nan 8.360 nan 0.000 0.422 459 G N -0.543 108.253 108.800 -0.006 0.000 2.617 459 G HA2 0.285 4.243 3.960 -0.002 0.000 0.686 459 G HA3 0.285 4.243 3.960 -0.002 0.000 0.686 459 G C -0.487 174.410 174.900 -0.006 0.000 1.214 459 G CA -0.664 44.434 45.100 -0.003 0.000 0.796 459 G HN 0.718 nan 8.290 nan 0.000 0.654 460 A N 0.834 123.541 122.820 -0.188 0.000 2.587 460 A HA 0.446 4.765 4.320 -0.002 0.000 0.233 460 A C 1.350 178.878 177.584 -0.093 0.000 1.049 460 A CA 1.242 53.015 52.037 -0.439 0.000 0.754 460 A CB -0.279 17.810 19.000 -1.518 0.000 0.977 460 A HN 2.026 nan 8.150 nan 0.000 0.509 461 F N 1.130 121.211 119.950 0.217 0.000 2.583 461 F HA -0.067 4.459 4.527 -0.002 0.000 0.297 461 F C 0.906 176.987 175.800 0.468 0.000 1.131 461 F CA 0.904 59.087 58.000 0.305 0.000 1.467 461 F CB -1.061 38.090 39.000 0.251 0.000 1.097 461 F HN 0.589 nan 8.300 nan 0.000 0.586 462 Y N -0.581 119.611 120.300 -0.180 0.000 2.584 462 Y HA 0.750 5.299 4.550 -0.002 0.000 0.254 462 Y C 0.457 176.168 175.900 -0.314 0.000 1.177 462 Y CA -1.413 56.622 58.100 -0.108 0.000 1.216 462 Y CB -0.148 38.089 38.460 -0.371 0.000 1.172 462 Y HN 0.201 nan 8.280 nan 0.000 0.529 463 G N 0.246 108.636 108.800 -0.683 0.000 2.347 463 G HA2 0.248 4.207 3.960 -0.002 0.000 0.303 463 G HA3 0.248 4.207 3.960 -0.002 0.000 0.303 463 G C -3.423 171.068 174.900 -0.680 0.000 1.481 463 G CA -1.172 43.192 45.100 -1.226 0.000 0.914 463 G HN -0.093 nan 8.290 nan 0.000 0.638 464 P HA 0.252 nan 4.420 nan 0.000 0.269 464 P C -0.847 176.340 177.300 -0.188 0.000 1.217 464 P CA 0.226 63.279 63.100 -0.078 0.000 0.783 464 P CB 1.160 32.808 31.700 -0.087 0.000 0.898 465 K N 2.245 122.571 120.400 -0.123 0.000 2.652 465 K HA 0.371 4.689 4.320 -0.002 0.000 0.249 465 K C -0.630 175.905 176.600 -0.107 0.000 0.986 465 K CA -0.633 55.572 56.287 -0.136 0.000 0.867 465 K CB 0.902 33.321 32.500 -0.135 0.000 1.201 465 K HN 0.367 nan 8.250 nan 0.000 0.450 466 I N 3.858 124.365 120.570 -0.105 0.000 2.452 466 I HA 0.055 4.224 4.170 -0.002 0.000 0.287 466 I C 0.122 176.209 176.117 -0.050 0.000 1.079 466 I CA 0.295 61.519 61.300 -0.126 0.000 1.387 466 I CB 0.798 38.739 38.000 -0.098 0.000 1.404 466 I HN 0.490 nan 8.210 nan 0.000 0.522 467 E N 6.245 126.379 120.200 -0.111 0.000 2.158 467 E HA 0.384 4.733 4.350 -0.002 0.000 0.271 467 E C -1.350 175.182 176.600 -0.113 0.000 0.911 467 E CA -0.635 55.754 56.400 -0.019 0.000 0.767 467 E CB 1.757 31.449 29.700 -0.013 0.000 1.120 467 E HN 0.289 nan 8.360 nan 0.000 0.405 468 F N 1.844 121.790 119.950 -0.007 0.000 2.361 468 F HA 0.178 4.704 4.527 -0.002 0.000 0.364 468 F C 0.648 176.493 175.800 0.075 0.000 1.117 468 F CA -0.687 57.331 58.000 0.029 0.000 1.071 468 F CB 1.381 40.363 39.000 -0.030 0.000 1.188 468 F HN 0.179 nan 8.300 nan 0.000 0.464 469 T N 3.197 117.852 114.554 0.169 0.000 2.795 469 T HA 0.778 5.127 4.350 -0.002 0.000 0.282 469 T C -0.410 174.328 174.700 0.063 0.000 0.980 469 T CA -0.709 61.423 62.100 0.054 0.000 1.012 469 T CB 1.006 69.833 68.868 -0.069 0.000 0.936 469 T HN 0.407 nan 8.240 nan 0.000 0.457 470 L N 2.254 123.432 121.223 -0.075 0.000 2.313 470 L HA 0.639 4.978 4.340 -0.002 0.000 0.268 470 L C -0.852 175.894 176.870 -0.207 0.000 1.010 470 L CA -1.441 53.353 54.840 -0.078 0.000 0.814 470 L CB 1.571 43.416 42.059 -0.357 0.000 1.304 470 L HN 0.655 nan 8.230 nan 0.000 0.441 471 Y N -0.571 119.697 120.300 -0.054 0.000 2.549 471 Y HA 0.333 4.882 4.550 -0.002 0.000 0.339 471 Y C 0.145 176.071 175.900 0.044 0.000 1.053 471 Y CA -1.153 56.964 58.100 0.027 0.000 1.105 471 Y CB 1.407 39.869 38.460 0.004 0.000 1.258 471 Y HN 0.560 nan 8.280 nan 0.000 0.478 472 D N -0.819 119.744 120.400 0.271 0.000 2.589 472 D HA 0.056 4.695 4.640 -0.002 0.000 0.268 472 D C 1.415 177.827 176.300 0.186 0.000 1.182 472 D CA -0.389 53.747 54.000 0.227 0.000 1.087 472 D CB 0.713 41.722 40.800 0.348 0.000 1.186 472 D HN 0.682 nan 8.370 nan 0.000 0.620 473 C N -0.424 118.987 119.300 0.185 0.000 2.349 473 C HA -0.152 4.307 4.460 -0.002 0.000 0.274 473 C C 2.013 177.073 174.990 0.116 0.000 1.178 473 C CA 0.698 59.801 59.018 0.142 0.000 1.769 473 C CB -1.541 26.296 27.740 0.162 0.000 2.047 473 C HN 0.475 nan 8.230 nan 0.000 0.448 474 L N 0.919 122.220 121.223 0.130 0.000 2.888 474 L HA 0.202 4.541 4.340 -0.002 0.000 0.237 474 L C 0.503 177.426 176.870 0.089 0.000 1.288 474 L CA 0.524 55.416 54.840 0.087 0.000 1.110 474 L CB -1.145 40.956 42.059 0.070 0.000 1.441 474 L HN 0.437 nan 8.230 nan 0.000 0.474 475 D N 1.768 122.244 120.400 0.125 0.000 2.692 475 D HA -0.217 4.421 4.640 -0.002 0.000 0.233 475 D C 0.355 176.794 176.300 0.232 0.000 1.172 475 D CA 0.766 54.874 54.000 0.180 0.000 0.636 475 D CB -0.117 40.726 40.800 0.073 0.000 1.028 475 D HN 0.387 nan 8.370 nan 0.000 0.419 476 R N 0.054 120.634 120.500 0.133 0.000 2.404 476 R HA 0.709 5.048 4.340 -0.002 0.000 0.291 476 R C 0.294 176.407 176.300 -0.313 0.000 1.025 476 R CA -0.319 55.721 56.100 -0.100 0.000 0.991 476 R CB 1.440 31.588 30.300 -0.253 0.000 1.053 476 R HN 0.210 nan 8.270 nan 0.000 0.479 477 A N 2.586 125.097 122.820 -0.516 0.000 2.388 477 A HA 0.329 4.648 4.320 -0.002 0.000 0.257 477 A C -1.206 175.923 177.584 -0.758 0.000 1.095 477 A CA -0.059 51.438 52.037 -0.900 0.000 0.791 477 A CB 0.186 18.855 19.000 -0.553 0.000 1.029 477 A HN 0.747 nan 8.150 nan 0.000 0.489 478 W N 0.461 121.472 121.300 -0.482 0.000 3.042 478 W HA 0.386 5.045 4.660 -0.002 0.000 0.337 478 W C -0.011 176.376 176.519 -0.219 0.000 1.086 478 W CA -0.482 56.702 57.345 -0.269 0.000 1.236 478 W CB 1.627 30.952 29.460 -0.225 0.000 1.381 478 W HN 0.775 nan 8.180 nan 0.000 0.472 479 Q N 2.637 122.532 119.800 0.159 0.000 2.293 479 Q HA 0.257 4.596 4.340 -0.002 0.000 0.263 479 Q C -0.141 175.917 176.000 0.095 0.000 1.002 479 Q CA 0.342 56.201 55.803 0.093 0.000 0.910 479 Q CB 0.923 29.704 28.738 0.071 0.000 1.185 479 Q HN 0.805 nan 8.270 nan 0.000 0.401 480 C N 2.634 122.005 119.300 0.119 0.000 2.853 480 C HA 0.434 4.893 4.460 -0.002 0.000 0.270 480 C C 1.165 176.253 174.990 0.163 0.000 2.026 480 C CA 0.309 59.404 59.018 0.127 0.000 1.864 480 C CB -0.240 27.579 27.740 0.132 0.000 1.431 480 C HN 0.986 nan 8.230 nan 0.000 0.769 481 G N -0.111 108.843 108.800 0.256 0.000 2.616 481 G HA2 0.487 4.446 3.960 -0.002 0.000 0.268 481 G HA3 0.487 4.446 3.960 -0.002 0.000 0.268 481 G C -0.646 174.336 174.900 0.137 0.000 1.213 481 G CA 0.617 45.762 45.100 0.075 0.000 0.926 481 G HN 0.554 nan 8.290 nan 0.000 0.523 482 T N -2.056 112.526 114.554 0.046 0.000 3.343 482 T HA 0.381 4.730 4.350 -0.002 0.000 0.383 482 T C -1.736 172.982 174.700 0.029 0.000 1.615 482 T CA -0.464 61.704 62.100 0.114 0.000 1.153 482 T CB 1.255 70.163 68.868 0.066 0.000 1.434 482 T HN 0.690 nan 8.240 nan 0.000 0.476 483 V N 5.236 125.183 119.914 0.056 0.000 2.483 483 V HA 0.579 4.698 4.120 -0.002 0.000 0.297 483 V C -0.544 175.518 176.094 -0.054 0.000 1.027 483 V CA -0.621 61.675 62.300 -0.007 0.000 0.855 483 V CB 1.825 33.655 31.823 0.012 0.000 0.995 483 V HN 0.922 nan 8.190 nan 0.000 0.424 484 Q N 3.725 123.481 119.800 -0.074 0.000 2.365 484 Q HA 0.642 4.981 4.340 -0.002 0.000 0.269 484 Q C -1.289 174.612 176.000 -0.165 0.000 1.061 484 Q CA -0.892 54.810 55.803 -0.168 0.000 0.816 484 Q CB 3.049 31.623 28.738 -0.274 0.000 1.325 484 Q HN 0.530 nan 8.270 nan 0.000 0.446 485 L N 2.545 123.596 121.223 -0.286 0.000 2.264 485 L HA 0.343 4.681 4.340 -0.002 0.000 0.287 485 L C -1.103 175.460 176.870 -0.511 0.000 1.039 485 L CA -0.052 54.555 54.840 -0.387 0.000 0.829 485 L CB 0.892 42.689 42.059 -0.437 0.000 1.211 485 L HN 0.531 nan 8.230 nan 0.000 0.427 486 D N 3.449 123.644 120.400 -0.343 0.000 2.232 486 D HA 0.167 4.806 4.640 -0.002 0.000 0.242 486 D C 0.087 176.218 176.300 -0.282 0.000 1.093 486 D CA -0.066 53.822 54.000 -0.185 0.000 0.845 486 D CB 0.996 41.962 40.800 0.277 0.000 1.124 486 D HN 0.404 nan 8.370 nan 0.000 0.467 487 F N 1.062 120.976 119.950 -0.060 0.000 2.727 487 F HA 0.111 4.637 4.527 -0.002 0.000 0.302 487 F C 2.116 177.938 175.800 0.037 0.000 1.107 487 F CA -0.118 57.864 58.000 -0.030 0.000 1.277 487 F CB 0.208 39.151 39.000 -0.096 0.000 1.079 487 F HN 0.239 nan 8.300 nan 0.000 0.594 488 S N 0.526 116.369 115.700 0.238 0.000 2.289 488 S HA 0.030 4.499 4.470 -0.002 0.000 0.193 488 S C 2.093 176.820 174.600 0.211 0.000 1.002 488 S CA 0.387 58.722 58.200 0.226 0.000 0.951 488 S CB -0.696 62.659 63.200 0.258 0.000 0.920 488 S HN 0.114 nan 8.310 nan 0.000 0.502 489 L N 2.582 123.937 121.223 0.220 0.000 2.184 489 L HA -0.242 4.096 4.340 -0.002 0.000 0.236 489 L C -0.602 176.366 176.870 0.162 0.000 1.120 489 L CA 1.919 56.869 54.840 0.183 0.000 0.844 489 L CB -2.472 39.681 42.059 0.157 0.000 0.932 489 L HN 0.325 nan 8.230 nan 0.000 0.450 490 P HA -0.216 nan 4.420 nan 0.000 0.217 490 P C 1.698 179.097 177.300 0.166 0.000 1.148 490 P CA 2.379 65.590 63.100 0.185 0.000 0.834 490 P CB -0.018 31.804 31.700 0.205 0.000 0.783 491 S N -0.404 115.390 115.700 0.157 0.000 2.387 491 S HA -0.017 4.452 4.470 -0.002 0.000 0.221 491 S C 2.178 176.844 174.600 0.111 0.000 1.041 491 S CA 0.087 58.365 58.200 0.129 0.000 0.959 491 S CB -0.754 62.520 63.200 0.123 0.000 0.843 491 S HN -0.057 nan 8.310 nan 0.000 0.488 492 R N 0.927 121.502 120.500 0.124 0.000 2.133 492 R HA -0.030 4.308 4.340 -0.002 0.000 0.247 492 R C 1.334 177.683 176.300 0.081 0.000 1.151 492 R CA 1.541 57.708 56.100 0.111 0.000 0.971 492 R CB -0.731 29.655 30.300 0.142 0.000 0.866 492 R HN 0.493 nan 8.270 nan 0.000 0.447 493 L N 1.681 122.951 121.223 0.079 0.000 2.848 493 L HA 0.148 4.487 4.340 -0.002 0.000 0.240 493 L C -0.126 176.776 176.870 0.053 0.000 1.232 493 L CA -0.331 54.536 54.840 0.046 0.000 1.031 493 L CB 0.016 42.092 42.059 0.029 0.000 1.338 493 L HN 0.073 nan 8.230 nan 0.000 0.509 494 S N 0.352 116.092 115.700 0.067 0.000 3.339 494 S HA -0.130 4.339 4.470 -0.002 0.000 0.320 494 S C 0.202 174.848 174.600 0.078 0.000 0.870 494 S CA 0.370 58.610 58.200 0.067 0.000 1.365 494 S CB -1.307 61.916 63.200 0.038 0.000 1.157 494 S HN 0.521 nan 8.310 nan 0.000 0.516 495 A N 2.238 125.138 122.820 0.134 0.000 2.322 495 A HA 0.998 5.317 4.320 -0.002 0.000 0.327 495 A C 0.315 178.034 177.584 0.224 0.000 1.134 495 A CA -0.148 52.011 52.037 0.203 0.000 0.831 495 A CB 1.824 21.021 19.000 0.328 0.000 1.288 495 A HN 2.224 nan 8.150 nan 0.000 0.472 496 S N -1.085 114.773 115.700 0.263 0.000 2.611 496 S HA 0.669 5.138 4.470 -0.002 0.000 0.270 496 S C -1.089 173.670 174.600 0.265 0.000 1.131 496 S CA -0.518 57.821 58.200 0.232 0.000 0.826 496 S CB 0.421 63.658 63.200 0.062 0.000 1.095 496 S HN 1.933 nan 8.310 nan 0.000 0.461 497 Y N -1.184 119.187 120.300 0.118 0.000 2.669 497 Y HA 0.882 5.430 4.550 -0.002 0.000 0.335 497 Y C -1.260 174.682 175.900 0.071 0.000 1.116 497 Y CA -1.688 56.464 58.100 0.086 0.000 1.081 497 Y CB 0.568 39.121 38.460 0.156 0.000 1.297 497 Y HN 0.577 nan 8.280 nan 0.000 0.484 498 V N 2.243 122.224 119.914 0.112 0.000 2.370 498 V HA 0.696 4.814 4.120 -0.002 0.000 0.279 498 V C 0.700 176.934 176.094 0.234 0.000 1.029 498 V CA -0.193 62.130 62.300 0.039 0.000 0.870 498 V CB 0.541 32.375 31.823 0.018 0.000 0.984 498 V HN 1.135 nan 8.190 nan 0.000 0.451 499 G N 2.824 111.726 108.800 0.169 0.000 2.563 499 G HA2 0.354 4.313 3.960 -0.002 0.000 0.283 499 G HA3 0.354 4.313 3.960 -0.002 0.000 0.283 499 G C 0.425 175.557 174.900 0.388 0.000 1.309 499 G CA -0.257 45.057 45.100 0.357 0.000 1.022 499 G HN 0.745 nan 8.290 nan 0.000 0.501 500 E N 0.089 120.438 120.200 0.248 0.000 2.208 500 E HA -0.056 4.292 4.350 -0.002 0.000 0.193 500 E C 1.756 178.427 176.600 0.118 0.000 0.988 500 E CA 1.086 57.620 56.400 0.224 0.000 0.828 500 E CB 0.060 29.793 29.700 0.055 0.000 0.763 500 E HN 0.612 nan 8.360 nan 0.000 0.478 501 D N 0.437 120.881 120.400 0.073 0.000 2.368 501 D HA -0.131 4.508 4.640 -0.002 0.000 0.250 501 D C -0.112 176.210 176.300 0.037 0.000 1.142 501 D CA 0.214 54.237 54.000 0.038 0.000 0.925 501 D CB -0.725 40.085 40.800 0.016 0.000 0.896 501 D HN 0.022 nan 8.370 nan 0.000 0.525 502 N N 0.538 119.275 118.700 0.062 0.000 2.693 502 N HA -0.208 4.531 4.740 -0.002 0.000 0.250 502 N C -1.058 174.457 175.510 0.008 0.000 1.033 502 N CA 0.756 53.829 53.050 0.039 0.000 0.747 502 N CB -0.429 38.074 38.487 0.026 0.000 0.964 502 N HN 0.340 nan 8.380 nan 0.000 0.540 503 E N 0.192 120.390 120.200 -0.004 0.000 2.227 503 E HA 0.332 4.681 4.350 -0.002 0.000 0.268 503 E C -0.066 176.474 176.600 -0.100 0.000 0.907 503 E CA -0.767 55.608 56.400 -0.042 0.000 0.786 503 E CB 1.035 30.711 29.700 -0.039 0.000 1.191 503 E HN 0.136 nan 8.360 nan 0.000 0.411 504 R N 2.013 122.454 120.500 -0.098 0.000 2.401 504 R HA 0.219 4.558 4.340 -0.002 0.000 0.299 504 R C -0.027 176.154 176.300 -0.198 0.000 1.064 504 R CA 0.264 56.283 56.100 -0.134 0.000 1.000 504 R CB 0.369 30.624 30.300 -0.074 0.000 0.973 504 R HN 0.304 nan 8.270 nan 0.000 0.438 505 K N 2.026 122.207 120.400 -0.364 0.000 2.513 505 K HA 0.281 4.600 4.320 -0.002 0.000 0.251 505 K C -0.733 175.735 176.600 -0.220 0.000 0.939 505 K CA -0.884 55.169 56.287 -0.390 0.000 0.793 505 K CB 2.749 34.822 32.500 -0.712 0.000 1.241 505 K HN 0.167 nan 8.250 nan 0.000 0.431 506 V N 4.780 124.715 119.914 0.034 0.000 2.555 506 V HA 0.145 4.263 4.120 -0.002 0.000 0.286 506 V C -1.537 174.781 176.094 0.373 0.000 1.044 506 V CA -1.137 61.278 62.300 0.192 0.000 1.026 506 V CB 0.693 32.610 31.823 0.158 0.000 0.981 506 V HN 0.683 nan 8.190 nan 0.000 0.480 507 P HA 0.280 nan 4.420 nan 0.000 0.276 507 P C -0.810 176.645 177.300 0.259 0.000 1.261 507 P CA -0.229 63.113 63.100 0.403 0.000 0.800 507 P CB 1.189 33.042 31.700 0.255 0.000 1.066 508 V N 1.482 121.500 119.914 0.173 0.000 2.617 508 V HA 0.438 4.557 4.120 -0.002 0.000 0.298 508 V C 0.545 176.615 176.094 -0.040 0.000 1.048 508 V CA -0.460 61.906 62.300 0.111 0.000 0.964 508 V CB 0.962 32.838 31.823 0.089 0.000 1.004 508 V HN 0.598 nan 8.190 nan 0.000 0.466 509 M N 5.039 124.569 119.600 -0.117 0.000 2.259 509 M HA 0.606 5.085 4.480 -0.002 0.000 0.304 509 M C -1.571 174.587 176.300 -0.236 0.000 1.019 509 M CA -0.345 54.801 55.300 -0.255 0.000 0.922 509 M CB 1.413 33.877 32.600 -0.227 0.000 1.600 509 M HN 0.548 nan 8.290 nan 0.000 0.433 510 I N 5.027 125.422 120.570 -0.292 0.000 2.339 510 I HA 0.332 4.501 4.170 -0.002 0.000 0.290 510 I C -0.177 175.821 176.117 -0.199 0.000 0.994 510 I CA -0.682 60.504 61.300 -0.189 0.000 1.191 510 I CB 0.954 38.843 38.000 -0.186 0.000 1.343 510 I HN 0.633 nan 8.210 nan 0.000 0.458 511 H N 7.084 126.079 119.070 -0.125 0.000 2.481 511 H HA 0.592 5.147 4.556 -0.002 0.000 0.339 511 H C -0.245 174.964 175.328 -0.198 0.000 1.131 511 H CA -0.651 55.288 56.048 -0.181 0.000 1.301 511 H CB 1.691 31.471 29.762 0.029 0.000 1.476 511 H HN 0.445 nan 8.280 nan 0.000 0.529 512 R N 1.251 121.665 120.500 -0.143 0.000 2.979 512 R HA 0.408 4.747 4.340 -0.002 0.000 0.245 512 R C -2.469 173.756 176.300 -0.125 0.000 1.104 512 R CA -0.595 55.442 56.100 -0.105 0.000 1.056 512 R CB 0.670 30.914 30.300 -0.095 0.000 1.265 512 R HN 0.689 nan 8.270 nan 0.000 0.470 513 A N 4.823 127.577 122.820 -0.110 0.000 2.353 513 A HA 0.578 4.897 4.320 -0.002 0.000 0.299 513 A C 0.202 177.687 177.584 -0.164 0.000 1.089 513 A CA -0.677 51.286 52.037 -0.123 0.000 0.736 513 A CB 0.876 19.839 19.000 -0.062 0.000 1.195 513 A HN 0.534 nan 8.150 nan 0.000 0.447 514 I N 2.051 122.487 120.570 -0.224 0.000 2.130 514 I HA -0.121 4.048 4.170 -0.002 0.000 0.234 514 I C 2.314 178.392 176.117 -0.064 0.000 1.067 514 I CA 1.311 62.465 61.300 -0.245 0.000 1.339 514 I CB -0.446 37.375 38.000 -0.298 0.000 1.073 514 I HN 0.757 nan 8.210 nan 0.000 0.405 515 L N -0.554 120.564 121.223 -0.174 0.000 2.201 515 L HA -0.007 4.332 4.340 -0.002 0.000 0.212 515 L C 1.951 178.819 176.870 -0.005 0.000 1.105 515 L CA 1.053 55.753 54.840 -0.234 0.000 0.775 515 L CB -1.078 40.534 42.059 -0.745 0.000 0.913 515 L HN 0.632 nan 8.230 nan 0.000 0.440 516 G N -0.408 108.354 108.800 -0.064 0.000 4.677 516 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.215 516 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.215 516 G C 0.340 175.208 174.900 -0.054 0.000 1.506 516 G CA 0.160 45.246 45.100 -0.023 0.000 1.016 516 G HN 0.422 nan 8.290 nan 0.000 0.653 517 S N -0.108 115.547 115.700 -0.075 0.000 2.614 517 S HA 0.592 5.061 4.470 -0.002 0.000 0.275 517 S C 1.313 175.844 174.600 -0.115 0.000 1.161 517 S CA 0.437 58.595 58.200 -0.071 0.000 0.969 517 S CB 1.164 64.254 63.200 -0.184 0.000 1.059 517 S HN 0.434 nan 8.310 nan 0.000 0.482 518 M N 3.127 122.600 119.600 -0.212 0.000 2.088 518 M HA -0.115 4.364 4.480 -0.002 0.000 0.256 518 M C 2.058 178.207 176.300 -0.253 0.000 1.071 518 M CA 1.975 56.990 55.300 -0.475 0.000 1.097 518 M CB -1.538 30.419 32.600 -1.072 0.000 1.315 518 M HN 0.851 nan 8.290 nan 0.000 0.406 519 E N -0.484 119.715 120.200 -0.002 0.000 2.047 519 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 519 E C 2.110 178.697 176.600 -0.022 0.000 0.987 519 E CA 1.185 57.696 56.400 0.184 0.000 0.799 519 E CB -0.779 29.088 29.700 0.277 0.000 0.752 519 E HN 0.556 nan 8.360 nan 0.000 0.449 520 R N 0.153 120.581 120.500 -0.120 0.000 2.075 520 R HA -0.146 4.193 4.340 -0.002 0.000 0.230 520 R C 2.406 178.593 176.300 -0.189 0.000 1.140 520 R CA 1.520 57.462 56.100 -0.263 0.000 0.928 520 R CB -0.579 29.542 30.300 -0.298 0.000 0.834 520 R HN 0.158 nan 8.270 nan 0.000 0.429 521 F N 1.251 121.060 119.950 -0.235 0.000 2.154 521 F HA -0.206 4.320 4.527 -0.002 0.000 0.301 521 F C 2.001 177.740 175.800 -0.103 0.000 1.087 521 F CA 1.488 59.381 58.000 -0.178 0.000 1.274 521 F CB -0.139 38.766 39.000 -0.160 0.000 1.009 521 F HN 0.098 nan 8.300 nan 0.000 0.485 522 I N -0.385 120.285 120.570 0.166 0.000 2.226 522 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 522 I C 2.700 178.843 176.117 0.042 0.000 1.100 522 I CA 1.402 62.783 61.300 0.134 0.000 1.374 522 I CB -1.190 36.898 38.000 0.145 0.000 1.057 522 I HN 0.287 nan 8.210 nan 0.000 0.413 523 G N 1.393 110.113 108.800 -0.133 0.000 2.476 523 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.218 523 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.218 523 G C 1.500 176.222 174.900 -0.297 0.000 1.164 523 G CA 0.615 45.473 45.100 -0.404 0.000 0.768 523 G HN 0.188 nan 8.290 nan 0.000 0.560 524 I N 1.052 121.444 120.570 -0.298 0.000 2.142 524 I HA -0.085 4.084 4.170 -0.002 0.000 0.240 524 I C 2.932 179.025 176.117 -0.041 0.000 1.078 524 I CA 0.571 61.722 61.300 -0.248 0.000 1.343 524 I CB -1.333 36.381 38.000 -0.477 0.000 1.046 524 I HN 0.156 nan 8.210 nan 0.000 0.405 525 L N 0.157 121.392 121.223 0.020 0.000 1.990 525 L HA -0.288 4.051 4.340 -0.002 0.000 0.213 525 L C 2.581 179.680 176.870 0.381 0.000 1.072 525 L CA 2.159 57.186 54.840 0.313 0.000 0.755 525 L CB -1.322 40.904 42.059 0.278 0.000 0.889 525 L HN 0.301 nan 8.230 nan 0.000 0.432 526 T N -1.231 113.538 114.554 0.359 0.000 2.607 526 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 526 T C 1.701 176.520 174.700 0.198 0.000 1.049 526 T CA 1.343 63.628 62.100 0.308 0.000 1.162 526 T CB -0.340 68.766 68.868 0.398 0.000 0.863 526 T HN 0.315 nan 8.240 nan 0.000 0.424 527 E N 1.113 121.426 120.200 0.188 0.000 2.035 527 E HA -0.216 4.133 4.350 -0.002 0.000 0.204 527 E C 2.093 178.775 176.600 0.136 0.000 1.025 527 E CA 1.687 58.186 56.400 0.164 0.000 0.835 527 E CB -0.448 29.333 29.700 0.135 0.000 0.764 527 E HN 0.663 nan 8.360 nan 0.000 0.457 528 E N 0.143 120.438 120.200 0.158 0.000 1.937 528 E HA -0.207 4.142 4.350 -0.002 0.000 0.210 528 E C 1.846 178.473 176.600 0.046 0.000 0.961 528 E CA 1.621 58.080 56.400 0.099 0.000 0.883 528 E CB -0.425 29.381 29.700 0.176 0.000 0.819 528 E HN 0.114 nan 8.360 nan 0.000 0.560 529 F N 0.685 120.640 119.950 0.007 0.000 2.244 529 F HA -0.168 4.357 4.527 -0.002 0.000 0.301 529 F C 1.524 177.311 175.800 -0.022 0.000 1.050 529 F CA 0.977 58.951 58.000 -0.045 0.000 1.345 529 F CB -1.187 37.730 39.000 -0.137 0.000 1.070 529 F HN 0.324 nan 8.300 nan 0.000 0.519 530 A N 0.046 122.941 122.820 0.125 0.000 2.466 530 A HA 0.124 4.442 4.320 -0.002 0.000 0.295 530 A C 1.594 179.263 177.584 0.142 0.000 1.465 530 A CA 1.040 53.144 52.037 0.113 0.000 0.744 530 A CB -1.783 17.280 19.000 0.106 0.000 1.098 530 A HN 1.812 nan 8.150 nan 0.000 0.402 531 G N -2.418 106.235 108.800 -0.245 0.000 2.176 531 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.253 531 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.253 531 G C 0.067 174.548 174.900 -0.697 0.000 0.979 531 G CA 0.548 45.367 45.100 -0.468 0.000 0.641 531 G HN 1.448 nan 8.290 nan 0.000 0.530 532 F N 1.470 121.148 119.950 -0.453 0.000 2.732 532 F HA 0.570 5.096 4.527 -0.002 0.000 0.312 532 F C 0.632 176.322 175.800 -0.183 0.000 1.240 532 F CA -1.789 56.082 58.000 -0.215 0.000 1.211 532 F CB -0.313 38.655 39.000 -0.054 0.000 1.331 532 F HN 0.004 nan 8.300 nan 0.000 0.537 533 F N 1.578 121.478 119.950 -0.083 0.000 2.607 533 F HA 0.168 4.694 4.527 -0.002 0.000 0.374 533 F C -1.582 174.021 175.800 -0.328 0.000 1.104 533 F CA -2.227 55.532 58.000 -0.401 0.000 1.296 533 F CB -0.454 38.281 39.000 -0.442 0.000 1.085 533 F HN 0.087 nan 8.300 nan 0.000 0.584 534 P HA -0.005 nan 4.420 nan 0.000 0.269 534 P C 0.925 178.146 177.300 -0.131 0.000 1.217 534 P CA 0.295 63.327 63.100 -0.114 0.000 0.783 534 P CB 0.431 32.084 31.700 -0.079 0.000 0.898 535 T N 0.966 115.542 114.554 0.036 0.000 2.592 535 T HA -0.217 4.132 4.350 -0.002 0.000 0.267 535 T C 1.454 176.189 174.700 0.058 0.000 1.060 535 T CA 1.983 64.126 62.100 0.072 0.000 1.167 535 T CB -0.846 68.140 68.868 0.198 0.000 0.863 535 T HN 0.642 nan 8.240 nan 0.000 0.431 536 W N 1.149 122.419 121.300 -0.050 0.000 2.350 536 W HA -0.010 4.649 4.660 -0.002 0.000 0.289 536 W C 1.381 177.826 176.519 -0.122 0.000 1.215 536 W CA 0.546 57.844 57.345 -0.078 0.000 1.236 536 W CB -1.191 28.208 29.460 -0.101 0.000 1.130 536 W HN 0.258 nan 8.180 nan 0.000 0.541 537 L N 1.326 121.978 121.223 -0.951 0.000 2.628 537 L HA 0.359 4.698 4.340 -0.002 0.000 0.229 537 L C 1.238 177.777 176.870 -0.552 0.000 1.137 537 L CA -0.192 54.021 54.840 -1.044 0.000 0.909 537 L CB -0.498 40.582 42.059 -1.630 0.000 1.137 537 L HN -0.095 nan 8.230 nan 0.000 0.470 538 A N 0.034 122.675 122.820 -0.298 0.000 2.362 538 A HA 0.328 4.647 4.320 -0.002 0.000 0.276 538 A C -1.669 175.835 177.584 -0.134 0.000 1.153 538 A CA -1.179 50.768 52.037 -0.149 0.000 0.813 538 A CB 0.269 19.228 19.000 -0.067 0.000 1.081 538 A HN 0.011 nan 8.150 nan 0.000 0.507 539 P HA -0.134 nan 4.420 nan 0.000 0.215 539 P C 0.118 177.396 177.300 -0.036 0.000 1.163 539 P CA 1.256 64.310 63.100 -0.078 0.000 0.894 539 P CB 0.140 31.819 31.700 -0.035 0.000 0.791 540 V N -0.448 119.449 119.914 -0.028 0.000 2.495 540 V HA 0.155 4.274 4.120 -0.002 0.000 0.298 540 V C 0.941 177.020 176.094 -0.025 0.000 1.031 540 V CA -0.164 62.120 62.300 -0.027 0.000 0.871 540 V CB 1.593 33.391 31.823 -0.043 0.000 0.988 540 V HN -0.017 nan 8.190 nan 0.000 0.432 541 Q N 2.608 122.407 119.800 -0.003 0.000 2.324 541 Q HA 0.251 4.590 4.340 -0.002 0.000 0.207 541 Q C -0.143 175.903 176.000 0.076 0.000 0.928 541 Q CA 0.722 56.548 55.803 0.038 0.000 0.890 541 Q CB 1.044 29.822 28.738 0.067 0.000 1.001 541 Q HN 0.598 nan 8.270 nan 0.000 0.517 542 V N 0.142 120.079 119.914 0.038 0.000 3.078 542 V HA 0.475 4.594 4.120 -0.002 0.000 0.311 542 V C -0.916 175.152 176.094 -0.043 0.000 1.138 542 V CA -0.885 61.442 62.300 0.045 0.000 1.007 542 V CB 2.591 34.444 31.823 0.050 0.000 1.045 542 V HN -0.176 nan 8.190 nan 0.000 0.432 543 V N 3.355 123.234 119.914 -0.057 0.000 2.668 543 V HA 0.545 4.664 4.120 -0.002 0.000 0.304 543 V C -0.833 175.227 176.094 -0.056 0.000 1.071 543 V CA -0.293 61.924 62.300 -0.139 0.000 0.894 543 V CB 1.913 33.532 31.823 -0.339 0.000 1.008 543 V HN 0.673 nan 8.190 nan 0.000 0.425 544 I N 6.200 126.740 120.570 -0.050 0.000 2.406 544 I HA 0.628 4.796 4.170 -0.002 0.000 0.290 544 I C -0.219 175.897 176.117 -0.001 0.000 0.999 544 I CA -0.442 60.842 61.300 -0.026 0.000 1.124 544 I CB 1.689 39.654 38.000 -0.059 0.000 1.289 544 I HN 0.640 nan 8.210 nan 0.000 0.441 545 M N 5.069 124.687 119.600 0.029 0.000 2.518 545 M HA 0.554 5.033 4.480 -0.002 0.000 0.300 545 M C -1.443 174.890 176.300 0.054 0.000 1.175 545 M CA -0.838 54.492 55.300 0.050 0.000 0.890 545 M CB 2.320 34.972 32.600 0.087 0.000 1.710 545 M HN 0.427 nan 8.290 nan 0.000 0.453 546 N N 2.401 121.132 118.700 0.053 0.000 2.492 546 N HA 0.427 5.166 4.740 -0.002 0.000 0.289 546 N C 0.028 175.572 175.510 0.058 0.000 1.133 546 N CA -0.636 52.453 53.050 0.064 0.000 0.961 546 N CB 2.049 40.572 38.487 0.060 0.000 1.186 546 N HN 0.963 nan 8.380 nan 0.000 0.493 547 I N -0.839 119.767 120.570 0.060 0.000 2.585 547 I HA -0.057 4.112 4.170 -0.002 0.000 0.254 547 I C 1.251 177.394 176.117 0.044 0.000 1.129 547 I CA 0.849 62.180 61.300 0.052 0.000 1.455 547 I CB 0.042 38.072 38.000 0.051 0.000 1.111 547 I HN 0.648 nan 8.210 nan 0.000 0.433 548 T N -1.179 113.400 114.554 0.042 0.000 2.887 548 T HA 0.193 4.542 4.350 -0.002 0.000 0.292 548 T C -0.347 174.374 174.700 0.034 0.000 1.087 548 T CA -0.584 61.537 62.100 0.034 0.000 1.009 548 T CB 1.556 70.442 68.868 0.029 0.000 1.203 548 T HN -0.050 nan 8.240 nan 0.000 0.518 549 D N 1.014 121.431 120.400 0.028 0.000 2.407 549 D HA 0.079 4.718 4.640 -0.002 0.000 0.234 549 D C 1.483 177.801 176.300 0.030 0.000 1.029 549 D CA 0.651 54.666 54.000 0.026 0.000 0.937 549 D CB 0.104 40.916 40.800 0.020 0.000 0.882 549 D HN 0.317 nan 8.370 nan 0.000 0.531 550 S N 0.593 116.313 115.700 0.033 0.000 2.294 550 S HA -0.103 4.365 4.470 -0.002 0.000 0.203 550 S C 1.585 176.215 174.600 0.049 0.000 1.022 550 S CA 0.355 58.574 58.200 0.032 0.000 0.955 550 S CB -0.267 62.947 63.200 0.024 0.000 0.943 550 S HN 0.169 nan 8.310 nan 0.000 0.472 551 Q N 2.433 122.272 119.800 0.065 0.000 2.576 551 Q HA -0.013 4.326 4.340 -0.002 0.000 0.218 551 Q C 1.897 177.977 176.000 0.133 0.000 0.983 551 Q CA 0.863 56.737 55.803 0.119 0.000 0.920 551 Q CB -0.919 27.907 28.738 0.146 0.000 0.973 551 Q HN 0.639 nan 8.270 nan 0.000 0.528 552 S N 0.308 116.057 115.700 0.081 0.000 2.402 552 S HA -0.314 4.155 4.470 -0.002 0.000 0.233 552 S C 1.858 176.494 174.600 0.060 0.000 1.030 552 S CA 1.405 59.641 58.200 0.060 0.000 1.003 552 S CB -0.175 63.049 63.200 0.039 0.000 0.813 552 S HN 0.587 nan 8.310 nan 0.000 0.477 553 E N -0.081 120.166 120.200 0.078 0.000 2.112 553 E HA -0.139 4.210 4.350 -0.002 0.000 0.190 553 E C 1.860 178.524 176.600 0.106 0.000 0.979 553 E CA 0.703 57.147 56.400 0.074 0.000 0.814 553 E CB -0.291 29.451 29.700 0.070 0.000 0.762 553 E HN 0.702 nan 8.360 nan 0.000 0.460 554 Y N 0.686 120.989 120.300 0.006 0.000 2.497 554 Y HA -0.112 4.437 4.550 -0.002 0.000 0.292 554 Y C 1.660 177.564 175.900 0.007 0.000 1.137 554 Y CA 0.730 58.833 58.100 0.006 0.000 1.285 554 Y CB 0.055 38.519 38.460 0.007 0.000 0.991 554 Y HN -0.091 nan 8.280 nan 0.000 0.556 555 V N 0.344 120.232 119.914 -0.043 0.000 2.379 555 V HA -0.257 3.862 4.120 -0.002 0.000 0.243 555 V C 1.871 177.899 176.094 -0.111 0.000 1.035 555 V CA 2.105 64.332 62.300 -0.121 0.000 1.035 555 V CB -0.617 31.190 31.823 -0.027 0.000 0.673 555 V HN 0.422 nan 8.190 nan 0.000 0.457 556 N N 0.006 118.677 118.700 -0.049 0.000 2.149 556 N HA -0.259 4.480 4.740 -0.002 0.000 0.188 556 N C 1.822 177.299 175.510 -0.055 0.000 1.019 556 N CA 1.350 54.378 53.050 -0.037 0.000 0.857 556 N CB -0.072 38.410 38.487 -0.010 0.000 0.997 556 N HN 0.523 nan 8.380 nan 0.000 0.426 557 E N 1.203 121.364 120.200 -0.064 0.000 2.021 557 E HA -0.195 4.154 4.350 -0.002 0.000 0.200 557 E C 1.692 178.221 176.600 -0.119 0.000 1.015 557 E CA 1.331 57.689 56.400 -0.069 0.000 0.824 557 E CB -0.230 29.439 29.700 -0.052 0.000 0.762 557 E HN 0.147 nan 8.360 nan 0.000 0.454 558 L N 0.554 121.640 121.223 -0.229 0.000 2.027 558 L HA -0.117 4.221 4.340 -0.002 0.000 0.206 558 L C 2.738 179.531 176.870 -0.128 0.000 1.074 558 L CA 2.254 56.966 54.840 -0.215 0.000 0.745 558 L CB -1.426 40.433 42.059 -0.335 0.000 0.898 558 L HN 0.458 nan 8.230 nan 0.000 0.433 559 T N -3.377 111.110 114.554 -0.112 0.000 2.778 559 T HA -0.313 4.036 4.350 -0.002 0.000 0.269 559 T C 1.797 176.466 174.700 -0.052 0.000 1.050 559 T CA 1.536 63.593 62.100 -0.071 0.000 1.137 559 T CB -0.295 68.539 68.868 -0.057 0.000 0.860 559 T HN 0.236 nan 8.240 nan 0.000 0.468 560 Q N 1.863 121.632 119.800 -0.052 0.000 1.941 560 Q HA 0.043 4.382 4.340 -0.002 0.000 0.201 560 Q C 2.381 178.362 176.000 -0.032 0.000 0.982 560 Q CA 1.837 57.619 55.803 -0.034 0.000 0.839 560 Q CB -0.616 28.105 28.738 -0.028 0.000 0.904 560 Q HN 0.564 nan 8.270 nan 0.000 0.427 561 K N -0.659 119.718 120.400 -0.039 0.000 2.144 561 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 561 K C 1.835 178.417 176.600 -0.030 0.000 1.047 561 K CA 1.556 57.824 56.287 -0.032 0.000 0.927 561 K CB -0.191 32.286 32.500 -0.039 0.000 0.716 561 K HN 0.196 nan 8.250 nan 0.000 0.454 562 L N -0.025 121.175 121.223 -0.038 0.000 2.179 562 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 562 L C 2.384 179.243 176.870 -0.019 0.000 1.096 562 L CA 1.342 56.163 54.840 -0.032 0.000 0.779 562 L CB -0.650 41.385 42.059 -0.041 0.000 0.922 562 L HN 0.084 nan 8.230 nan 0.000 0.443 563 S N -0.403 115.286 115.700 -0.019 0.000 2.383 563 S HA -0.132 4.337 4.470 -0.002 0.000 0.227 563 S C 1.790 176.387 174.600 -0.005 0.000 1.026 563 S CA 1.233 59.426 58.200 -0.010 0.000 0.981 563 S CB -0.206 62.988 63.200 -0.011 0.000 0.818 563 S HN 0.522 nan 8.310 nan 0.000 0.472 564 N N 1.812 120.507 118.700 -0.008 0.000 2.331 564 N HA 0.059 4.798 4.740 -0.002 0.000 0.180 564 N C 1.705 177.213 175.510 -0.003 0.000 1.019 564 N CA 1.028 54.076 53.050 -0.004 0.000 0.881 564 N CB -0.614 37.869 38.487 -0.005 0.000 0.972 564 N HN 0.474 nan 8.380 nan 0.000 0.435 565 A N 0.580 123.397 122.820 -0.006 0.000 2.121 565 A HA 0.229 4.548 4.320 -0.002 0.000 0.218 565 A C 1.498 179.083 177.584 0.002 0.000 1.154 565 A CA 1.167 53.202 52.037 -0.005 0.000 0.679 565 A CB -0.569 18.425 19.000 -0.011 0.000 0.795 565 A HN 0.365 nan 8.150 nan 0.000 0.458 566 G N -1.296 107.506 108.800 0.004 0.000 2.165 566 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.226 566 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.226 566 G C -0.136 174.774 174.900 0.016 0.000 1.035 566 G CA 0.153 45.260 45.100 0.011 0.000 0.744 566 G HN 0.464 nan 8.290 nan 0.000 0.501 567 I N 0.354 120.930 120.570 0.011 0.000 2.378 567 I HA 0.346 4.515 4.170 -0.002 0.000 0.291 567 I C 0.989 177.114 176.117 0.012 0.000 0.992 567 I CA -0.996 60.314 61.300 0.017 0.000 1.154 567 I CB 1.334 39.340 38.000 0.011 0.000 1.315 567 I HN 0.005 nan 8.210 nan 0.000 0.448 568 R N 5.047 125.558 120.500 0.018 0.000 2.540 568 R HA 0.190 4.529 4.340 -0.002 0.000 0.317 568 R C -0.525 175.776 176.300 0.001 0.000 1.233 568 R CA 0.022 56.127 56.100 0.009 0.000 1.003 568 R CB 0.172 30.476 30.300 0.006 0.000 1.034 568 R HN 0.371 nan 8.270 nan 0.000 0.483 569 V N 2.670 122.579 119.914 -0.009 0.000 2.960 569 V HA 0.539 4.658 4.120 -0.002 0.000 0.315 569 V C -0.879 175.195 176.094 -0.034 0.000 1.087 569 V CA -0.739 61.547 62.300 -0.023 0.000 0.982 569 V CB 2.230 34.039 31.823 -0.024 0.000 1.039 569 V HN 0.588 nan 8.190 nan 0.000 0.437 570 K N 3.032 123.400 120.400 -0.054 0.000 2.532 570 K HA 0.759 5.078 4.320 -0.002 0.000 0.265 570 K C -1.303 175.260 176.600 -0.062 0.000 0.948 570 K CA -0.591 55.663 56.287 -0.055 0.000 0.842 570 K CB 2.354 34.816 32.500 -0.065 0.000 1.392 570 K HN 0.845 nan 8.250 nan 0.000 0.436 571 A N 1.336 124.132 122.820 -0.039 0.000 2.288 571 A HA 0.281 4.600 4.320 -0.002 0.000 0.320 571 A C -0.822 176.761 177.584 -0.002 0.000 1.217 571 A CA -0.387 51.634 52.037 -0.027 0.000 0.840 571 A CB 0.590 19.576 19.000 -0.024 0.000 1.179 571 A HN 0.607 nan 8.150 nan 0.000 0.504 572 D N 3.405 123.820 120.400 0.025 0.000 2.518 572 D HA 0.294 4.933 4.640 -0.002 0.000 0.230 572 D C 0.488 176.809 176.300 0.035 0.000 1.138 572 D CA -0.106 53.933 54.000 0.065 0.000 0.964 572 D CB 0.336 41.258 40.800 0.203 0.000 1.011 572 D HN 0.493 nan 8.370 nan 0.000 0.517 573 L N 1.938 123.170 121.223 0.015 0.000 2.558 573 L HA 0.183 4.522 4.340 -0.002 0.000 0.225 573 L C 1.396 178.266 176.870 0.001 0.000 1.128 573 L CA -0.137 54.711 54.840 0.012 0.000 0.868 573 L CB -0.046 42.019 42.059 0.010 0.000 1.006 573 L HN 0.090 nan 8.230 nan 0.000 0.454 574 R N 1.111 121.602 120.500 -0.015 0.000 2.595 574 R HA -0.208 4.131 4.340 -0.002 0.000 0.269 574 R C 0.484 176.766 176.300 -0.030 0.000 0.977 574 R CA 0.255 56.332 56.100 -0.037 0.000 1.093 574 R CB -0.090 30.159 30.300 -0.084 0.000 0.904 574 R HN 0.040 nan 8.270 nan 0.000 0.425 575 N N 1.627 120.312 118.700 -0.025 0.000 2.739 575 N HA 0.016 4.755 4.740 -0.002 0.000 0.266 575 N C -1.254 174.252 175.510 -0.007 0.000 1.168 575 N CA 0.247 53.292 53.050 -0.007 0.000 1.055 575 N CB 0.362 38.849 38.487 0.001 0.000 1.393 575 N HN 0.383 nan 8.380 nan 0.000 0.514 576 E N 0.758 120.954 120.200 -0.005 0.000 2.412 576 E HA 0.334 4.683 4.350 -0.002 0.000 0.279 576 E C -1.226 175.411 176.600 0.060 0.000 0.984 576 E CA -0.758 55.656 56.400 0.022 0.000 0.788 576 E CB 1.055 30.701 29.700 -0.089 0.000 1.277 576 E HN 0.186 nan 8.360 nan 0.000 0.455 577 K N 2.373 122.847 120.400 0.124 0.000 2.412 577 K HA 0.152 4.471 4.320 -0.002 0.000 0.281 577 K C 1.234 177.906 176.600 0.120 0.000 1.027 577 K CA 0.138 56.493 56.287 0.113 0.000 0.989 577 K CB 0.412 32.983 32.500 0.118 0.000 0.935 577 K HN 0.567 nan 8.250 nan 0.000 0.475 578 I N 3.213 123.834 120.570 0.084 0.000 2.236 578 I HA -0.281 3.887 4.170 -0.002 0.000 0.249 578 I C 1.755 177.933 176.117 0.102 0.000 1.102 578 I CA 2.027 63.376 61.300 0.082 0.000 1.365 578 I CB -0.152 37.889 38.000 0.069 0.000 1.051 578 I HN 0.900 nan 8.210 nan 0.000 0.420 579 G N 0.523 109.383 108.800 0.100 0.000 2.440 579 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.218 579 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.218 579 G C 1.490 176.478 174.900 0.147 0.000 1.154 579 G CA 0.820 45.977 45.100 0.094 0.000 0.767 579 G HN 0.451 nan 8.290 nan 0.000 0.552 580 F N 1.955 121.894 119.950 -0.018 0.000 2.051 580 F HA 0.008 4.534 4.527 -0.002 0.000 0.296 580 F C 2.588 178.340 175.800 -0.081 0.000 1.122 580 F CA 1.452 59.427 58.000 -0.042 0.000 1.201 580 F CB -0.735 38.240 39.000 -0.042 0.000 0.978 580 F HN 0.100 nan 8.300 nan 0.000 0.472 581 K N 0.167 120.653 120.400 0.143 0.000 2.015 581 K HA -0.233 4.086 4.320 -0.002 0.000 0.216 581 K C 1.950 178.537 176.600 -0.022 0.000 1.052 581 K CA 2.199 58.426 56.287 -0.100 0.000 0.937 581 K CB -0.591 31.900 32.500 -0.014 0.000 0.719 581 K HN 0.233 nan 8.250 nan 0.000 0.446 582 I N 1.277 121.904 120.570 0.095 0.000 2.315 582 I HA -0.287 3.882 4.170 -0.002 0.000 0.251 582 I C 2.400 178.578 176.117 0.101 0.000 1.125 582 I CA 1.441 62.810 61.300 0.115 0.000 1.392 582 I CB -1.241 36.820 38.000 0.102 0.000 1.065 582 I HN 0.288 nan 8.210 nan 0.000 0.424 583 R N 1.240 121.808 120.500 0.114 0.000 2.107 583 R HA -0.205 4.134 4.340 -0.002 0.000 0.223 583 R C 2.218 178.574 176.300 0.094 0.000 1.138 583 R CA 1.926 58.089 56.100 0.104 0.000 0.900 583 R CB -0.518 29.845 30.300 0.105 0.000 0.814 583 R HN 0.327 nan 8.270 nan 0.000 0.437 584 E N -0.451 119.828 120.200 0.131 0.000 2.132 584 E HA -0.296 4.053 4.350 -0.002 0.000 0.218 584 E C 1.907 178.503 176.600 -0.007 0.000 1.058 584 E CA 2.343 58.765 56.400 0.036 0.000 0.882 584 E CB -0.249 29.381 29.700 -0.117 0.000 0.774 584 E HN 0.574 nan 8.360 nan 0.000 0.467 585 H N -1.629 117.471 119.070 0.050 0.000 2.456 585 H HA -0.047 4.508 4.556 -0.002 0.000 0.296 585 H C 2.175 177.502 175.328 -0.002 0.000 1.079 585 H CA 1.229 57.285 56.048 0.014 0.000 1.322 585 H CB 0.110 29.878 29.762 0.011 0.000 1.388 585 H HN 0.153 nan 8.280 nan 0.000 0.538 586 T N 1.374 116.003 114.554 0.125 0.000 2.812 586 T HA -0.077 4.272 4.350 -0.002 0.000 0.264 586 T C 1.893 176.610 174.700 0.029 0.000 1.042 586 T CA 1.110 63.252 62.100 0.070 0.000 1.140 586 T CB -0.147 68.771 68.868 0.083 0.000 0.870 586 T HN 0.362 nan 8.240 nan 0.000 0.445 587 L N -0.635 120.614 121.223 0.043 0.000 2.610 587 L HA 0.389 4.728 4.340 -0.002 0.000 0.232 587 L C 2.233 179.095 176.870 -0.014 0.000 1.149 587 L CA 0.635 55.490 54.840 0.024 0.000 0.872 587 L CB -0.395 41.690 42.059 0.042 0.000 0.992 587 L HN -0.052 nan 8.230 nan 0.000 0.447 588 R N 0.537 121.036 120.500 -0.003 0.000 2.223 588 R HA 0.099 4.438 4.340 -0.002 0.000 0.198 588 R C 0.469 176.714 176.300 -0.091 0.000 0.984 588 R CA 0.167 56.266 56.100 -0.000 0.000 1.018 588 R CB 0.249 30.604 30.300 0.092 0.000 0.945 588 R HN 0.216 nan 8.270 nan 0.000 0.479 589 R N -1.696 118.700 120.500 -0.175 0.000 3.854 589 R HA -0.102 4.236 4.340 -0.002 0.000 0.430 589 R C -0.747 175.416 176.300 -0.229 0.000 1.068 589 R CA 0.781 56.660 56.100 -0.367 0.000 1.104 589 R CB -3.326 26.617 30.300 -0.596 0.000 1.729 589 R HN 0.129 nan 8.270 nan 0.000 0.533 590 V N 2.448 122.296 119.914 -0.111 0.000 2.486 590 V HA -0.041 4.078 4.120 -0.002 0.000 0.290 590 V C -0.680 175.335 176.094 -0.132 0.000 0.991 590 V CA -0.231 62.013 62.300 -0.094 0.000 1.142 590 V CB 0.445 32.224 31.823 -0.073 0.000 0.926 590 V HN 0.017 nan 8.190 nan 0.000 0.472 591 P HA -0.141 nan 4.420 nan 0.000 0.218 591 P C -0.376 176.492 177.300 -0.720 0.000 1.147 591 P CA 1.659 64.518 63.100 -0.401 0.000 0.827 591 P CB 0.025 31.537 31.700 -0.314 0.000 0.778 592 Y N -2.791 117.513 120.300 0.007 0.000 2.513 592 Y HA 0.477 5.026 4.550 -0.002 0.000 0.340 592 Y C -0.042 175.857 175.900 -0.002 0.000 1.055 592 Y CA -0.907 57.200 58.100 0.012 0.000 1.020 592 Y CB 1.307 39.773 38.460 0.010 0.000 1.301 592 Y HN -0.326 nan 8.280 nan 0.000 0.453 593 M N 4.524 124.239 119.600 0.192 0.000 2.321 593 M HA 0.603 5.082 4.480 -0.002 0.000 0.315 593 M C -1.508 174.856 176.300 0.107 0.000 1.052 593 M CA -0.533 54.836 55.300 0.115 0.000 0.936 593 M CB 2.202 34.871 32.600 0.114 0.000 1.639 593 M HN 0.405 nan 8.290 nan 0.000 0.433 594 L N 3.366 124.629 121.223 0.067 0.000 2.319 594 L HA 0.611 4.950 4.340 -0.002 0.000 0.281 594 L C -0.803 176.099 176.870 0.052 0.000 1.005 594 L CA -0.920 53.949 54.840 0.049 0.000 0.828 594 L CB 1.822 43.888 42.059 0.011 0.000 1.227 594 L HN 0.417 nan 8.230 nan 0.000 0.415 595 V N 2.228 122.181 119.914 0.065 0.000 2.439 595 V HA 0.269 4.388 4.120 -0.002 0.000 0.282 595 V C -0.310 175.835 176.094 0.085 0.000 1.039 595 V CA -0.295 62.048 62.300 0.073 0.000 0.913 595 V CB 1.554 33.421 31.823 0.073 0.000 0.983 595 V HN 0.823 nan 8.190 nan 0.000 0.460 596 C N 5.072 124.430 119.300 0.098 0.000 2.386 596 C HA 0.768 5.226 4.460 -0.002 0.000 0.318 596 C C 0.855 175.927 174.990 0.137 0.000 1.128 596 C CA -0.685 58.428 59.018 0.159 0.000 1.438 596 C CB -0.035 27.820 27.740 0.191 0.000 1.987 596 C HN 1.059 nan 8.230 nan 0.000 0.426 597 G N 1.844 110.708 108.800 0.108 0.000 2.667 597 G HA2 0.346 4.305 3.960 -0.002 0.000 0.310 597 G HA3 0.346 4.305 3.960 -0.002 0.000 0.310 597 G C 0.475 175.400 174.900 0.042 0.000 1.259 597 G CA -0.183 44.958 45.100 0.069 0.000 1.019 597 G HN 0.596 nan 8.290 nan 0.000 0.496 598 D N -0.392 120.018 120.400 0.017 0.000 2.116 598 D HA -0.169 4.470 4.640 -0.002 0.000 0.193 598 D C 2.067 178.345 176.300 -0.036 0.000 0.998 598 D CA 1.210 55.200 54.000 -0.016 0.000 0.836 598 D CB 0.093 40.886 40.800 -0.010 0.000 0.951 598 D HN 0.482 nan 8.370 nan 0.000 0.449 599 K N 0.715 121.108 120.400 -0.012 0.000 2.015 599 K HA -0.246 4.073 4.320 -0.002 0.000 0.216 599 K C 1.920 178.503 176.600 -0.028 0.000 1.052 599 K CA 1.713 57.992 56.287 -0.014 0.000 0.937 599 K CB 0.058 32.562 32.500 0.008 0.000 0.719 599 K HN -0.065 nan 8.250 nan 0.000 0.446 600 E N 0.084 120.284 120.200 0.000 0.000 2.204 600 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 600 E C 1.832 178.341 176.600 -0.151 0.000 0.989 600 E CA 0.830 57.242 56.400 0.021 0.000 0.824 600 E CB -0.011 29.780 29.700 0.150 0.000 0.756 600 E HN 0.134 nan 8.360 nan 0.000 0.477 601 V N 1.949 121.669 119.914 -0.323 0.000 2.343 601 V HA -0.192 3.927 4.120 -0.002 0.000 0.247 601 V C 1.199 176.984 176.094 -0.514 0.000 1.051 601 V CA 1.717 63.543 62.300 -0.791 0.000 1.036 601 V CB -0.570 30.970 31.823 -0.473 0.000 0.654 601 V HN 0.352 nan 8.190 nan 0.000 0.451 602 E N -0.222 119.827 120.200 -0.252 0.000 2.364 602 E HA 0.310 4.659 4.350 -0.002 0.000 0.270 602 E C 0.355 176.894 176.600 -0.102 0.000 1.398 602 E CA 0.179 56.487 56.400 -0.154 0.000 1.721 602 E CB 0.740 30.382 29.700 -0.098 0.000 1.525 602 E HN 0.521 nan 8.360 nan 0.000 0.446 603 S N -0.988 114.648 115.700 -0.108 0.000 2.364 603 S HA 0.261 4.730 4.470 -0.002 0.000 0.274 603 S C 1.341 175.945 174.600 0.005 0.000 1.016 603 S CA -0.070 58.109 58.200 -0.035 0.000 1.332 603 S CB 0.883 64.075 63.200 -0.013 0.000 1.056 603 S HN 0.481 nan 8.310 nan 0.000 0.525 604 G N 2.356 111.165 108.800 0.015 0.000 2.189 604 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.267 604 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.267 604 G C 0.012 175.026 174.900 0.191 0.000 0.975 604 G CA 0.765 45.961 45.100 0.160 0.000 0.644 604 G HN 0.354 nan 8.290 nan 0.000 0.537 605 K N -0.228 120.257 120.400 0.142 0.000 2.098 605 K HA 0.726 5.045 4.320 -0.002 0.000 0.244 605 K C 0.237 176.930 176.600 0.155 0.000 1.014 605 K CA -0.469 55.884 56.287 0.111 0.000 0.917 605 K CB 1.952 34.490 32.500 0.064 0.000 1.072 605 K HN 0.397 nan 8.250 nan 0.000 0.477 606 V N -0.079 119.891 119.914 0.093 0.000 2.686 606 V HA 0.384 4.503 4.120 -0.002 0.000 0.306 606 V C -0.346 175.783 176.094 0.059 0.000 1.065 606 V CA -1.494 60.855 62.300 0.082 0.000 0.894 606 V CB 1.604 33.444 31.823 0.028 0.000 1.004 606 V HN 0.781 nan 8.190 nan 0.000 0.424 607 A N 4.241 127.102 122.820 0.068 0.000 2.475 607 A HA 0.573 4.892 4.320 -0.002 0.000 0.293 607 A C -0.020 177.599 177.584 0.058 0.000 1.252 607 A CA -0.051 52.022 52.037 0.060 0.000 0.920 607 A CB -0.253 18.785 19.000 0.065 0.000 1.125 607 A HN 0.796 nan 8.150 nan 0.000 0.528 608 V N 3.447 123.392 119.914 0.051 0.000 2.686 608 V HA 0.684 4.803 4.120 -0.002 0.000 0.295 608 V C 0.330 176.482 176.094 0.096 0.000 1.057 608 V CA -0.207 62.130 62.300 0.062 0.000 1.012 608 V CB 1.271 33.110 31.823 0.027 0.000 1.006 608 V HN 1.101 nan 8.190 nan 0.000 0.477 609 R N 1.448 122.035 120.500 0.145 0.000 2.603 609 R HA 0.371 4.710 4.340 -0.002 0.000 0.280 609 R C -0.625 175.788 176.300 0.188 0.000 1.185 609 R CA -0.162 56.026 56.100 0.147 0.000 1.039 609 R CB 0.603 30.967 30.300 0.106 0.000 1.247 609 R HN 0.650 nan 8.270 nan 0.000 0.413 610 T N 1.457 116.121 114.554 0.182 0.000 2.791 610 T HA 0.057 4.406 4.350 -0.002 0.000 0.323 610 T C 1.225 175.946 174.700 0.034 0.000 1.082 610 T CA 0.437 62.587 62.100 0.083 0.000 1.084 610 T CB 0.511 69.418 68.868 0.065 0.000 0.992 610 T HN 0.788 nan 8.240 nan 0.000 0.547 611 R N 2.139 122.619 120.500 -0.033 0.000 2.115 611 R HA 0.030 4.369 4.340 -0.002 0.000 0.230 611 R C 2.010 178.366 176.300 0.092 0.000 1.111 611 R CA 0.545 56.660 56.100 0.025 0.000 0.976 611 R CB -0.183 30.107 30.300 -0.017 0.000 0.870 611 R HN 0.437 nan 8.270 nan 0.000 0.445 612 R N 0.458 121.012 120.500 0.090 0.000 2.241 612 R HA -0.012 4.327 4.340 -0.002 0.000 0.224 612 R C 1.431 177.771 176.300 0.068 0.000 1.101 612 R CA 1.216 57.370 56.100 0.090 0.000 0.995 612 R CB -0.261 30.072 30.300 0.056 0.000 0.870 612 R HN 0.714 nan 8.270 nan 0.000 0.463 613 G N 0.540 109.381 108.800 0.068 0.000 2.339 613 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.209 613 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.209 613 G C 0.201 175.138 174.900 0.062 0.000 1.015 613 G CA 0.029 45.166 45.100 0.062 0.000 0.635 613 G HN 0.319 nan 8.290 nan 0.000 0.499 614 K N 1.935 122.371 120.400 0.060 0.000 2.258 614 K HA 0.110 4.429 4.320 -0.002 0.000 0.266 614 K C -0.053 176.591 176.600 0.074 0.000 1.204 614 K CA 0.567 56.891 56.287 0.062 0.000 1.206 614 K CB -0.345 32.192 32.500 0.063 0.000 0.854 614 K HN 0.378 nan 8.250 nan 0.000 0.453 615 D N 4.577 125.015 120.400 0.064 0.000 2.389 615 D HA -0.072 4.567 4.640 -0.002 0.000 0.263 615 D C 0.733 177.072 176.300 0.065 0.000 1.255 615 D CA 0.103 54.142 54.000 0.066 0.000 0.914 615 D CB 0.525 41.357 40.800 0.054 0.000 1.116 615 D HN 0.533 nan 8.370 nan 0.000 0.502 616 L N 3.690 124.959 121.223 0.076 0.000 2.599 616 L HA 0.258 4.597 4.340 -0.002 0.000 0.230 616 L C 1.290 178.188 176.870 0.047 0.000 1.141 616 L CA 0.149 55.028 54.840 0.066 0.000 0.877 616 L CB -1.065 41.041 42.059 0.079 0.000 1.009 616 L HN 0.759 nan 8.230 nan 0.000 0.447 617 G N 0.744 109.572 108.800 0.047 0.000 2.825 617 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.686 617 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.686 617 G C 0.176 175.097 174.900 0.036 0.000 1.362 617 G CA -0.128 44.995 45.100 0.039 0.000 0.975 617 G HN 0.433 nan 8.290 nan 0.000 0.594 618 S N 1.556 117.278 115.700 0.037 0.000 2.561 618 S HA 0.467 4.936 4.470 -0.002 0.000 0.294 618 S C 0.554 175.171 174.600 0.029 0.000 1.294 618 S CA 1.159 59.382 58.200 0.038 0.000 1.055 618 S CB 0.603 63.828 63.200 0.042 0.000 0.819 618 S HN 2.072 nan 8.310 nan 0.000 0.503 619 M N -0.062 119.554 119.600 0.026 0.000 2.644 619 M HA 0.513 4.991 4.480 -0.002 0.000 0.273 619 M C -1.073 175.238 176.300 0.019 0.000 1.253 619 M CA -0.976 54.334 55.300 0.017 0.000 0.852 619 M CB 1.298 33.900 32.600 0.003 0.000 1.708 619 M HN 0.519 nan 8.290 nan 0.000 0.471 620 D N 1.231 121.639 120.400 0.015 0.000 2.571 620 D HA 0.039 4.678 4.640 -0.002 0.000 0.231 620 D C 0.767 177.072 176.300 0.008 0.000 1.133 620 D CA 0.297 54.308 54.000 0.017 0.000 0.862 620 D CB 1.475 42.282 40.800 0.011 0.000 1.179 620 D HN 0.498 nan 8.370 nan 0.000 0.474 621 V N 4.866 124.791 119.914 0.017 0.000 2.214 621 V HA -0.310 3.808 4.120 -0.002 0.000 0.244 621 V C 2.213 178.298 176.094 -0.016 0.000 1.045 621 V CA 1.761 64.060 62.300 -0.002 0.000 0.993 621 V CB -0.563 31.264 31.823 0.006 0.000 0.633 621 V HN 0.639 nan 8.190 nan 0.000 0.449 622 N N 0.024 118.719 118.700 -0.007 0.000 2.096 622 N HA -0.288 4.451 4.740 -0.002 0.000 0.195 622 N C 1.839 177.338 175.510 -0.019 0.000 1.017 622 N CA 2.028 55.071 53.050 -0.012 0.000 0.870 622 N CB -0.552 37.933 38.487 -0.004 0.000 1.024 622 N HN 0.690 nan 8.380 nan 0.000 0.434 623 E N 1.033 121.223 120.200 -0.016 0.000 2.065 623 E HA -0.204 4.145 4.350 -0.002 0.000 0.201 623 E C 2.047 178.622 176.600 -0.042 0.000 1.016 623 E CA 2.205 58.592 56.400 -0.022 0.000 0.818 623 E CB 0.025 29.716 29.700 -0.015 0.000 0.749 623 E HN 0.281 nan 8.360 nan 0.000 0.453 624 V N -0.511 119.370 119.914 -0.056 0.000 2.343 624 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 624 V C 2.318 178.352 176.094 -0.099 0.000 1.051 624 V CA 1.712 63.952 62.300 -0.100 0.000 1.036 624 V CB -0.703 31.055 31.823 -0.110 0.000 0.654 624 V HN 0.254 nan 8.190 nan 0.000 0.451 625 I N 0.900 121.431 120.570 -0.065 0.000 2.045 625 I HA -0.275 3.894 4.170 -0.002 0.000 0.233 625 I C 2.926 179.020 176.117 -0.039 0.000 1.048 625 I CA 2.582 63.853 61.300 -0.049 0.000 1.313 625 I CB -0.770 37.211 38.000 -0.033 0.000 1.043 625 I HN 0.345 nan 8.210 nan 0.000 0.393 626 E N 0.862 121.045 120.200 -0.028 0.000 2.197 626 E HA -0.313 4.036 4.350 -0.002 0.000 0.205 626 E C 2.105 178.692 176.600 -0.021 0.000 1.029 626 E CA 1.669 58.057 56.400 -0.019 0.000 0.828 626 E CB -0.236 29.455 29.700 -0.014 0.000 0.737 626 E HN 0.490 nan 8.360 nan 0.000 0.464 627 K N 0.342 120.720 120.400 -0.036 0.000 2.062 627 K HA -0.037 4.282 4.320 -0.002 0.000 0.205 627 K C 2.257 178.834 176.600 -0.039 0.000 1.051 627 K CA 0.727 56.991 56.287 -0.039 0.000 0.941 627 K CB -0.050 32.413 32.500 -0.061 0.000 0.719 627 K HN 0.091 nan 8.250 nan 0.000 0.440 628 L N 1.413 122.595 121.223 -0.068 0.000 2.017 628 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 628 L C 2.582 179.463 176.870 0.017 0.000 1.073 628 L CA 1.405 56.220 54.840 -0.042 0.000 0.745 628 L CB -0.549 41.469 42.059 -0.067 0.000 0.894 628 L HN 0.251 nan 8.230 nan 0.000 0.432 629 Q N -0.409 119.394 119.800 0.005 0.000 2.077 629 Q HA -0.330 4.009 4.340 -0.002 0.000 0.206 629 Q C 2.161 178.173 176.000 0.019 0.000 0.989 629 Q CA 1.967 57.779 55.803 0.016 0.000 0.853 629 Q CB -0.369 28.372 28.738 0.004 0.000 0.907 629 Q HN 0.389 nan 8.270 nan 0.000 0.418 630 Q N 1.426 121.234 119.800 0.012 0.000 2.077 630 Q HA -0.229 4.110 4.340 -0.002 0.000 0.206 630 Q C 1.706 177.722 176.000 0.026 0.000 0.989 630 Q CA 2.005 57.816 55.803 0.013 0.000 0.853 630 Q CB -0.257 28.487 28.738 0.010 0.000 0.907 630 Q HN 0.440 nan 8.270 nan 0.000 0.418 631 E N -0.786 119.443 120.200 0.049 0.000 2.150 631 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 631 E C 1.933 178.591 176.600 0.096 0.000 0.985 631 E CA 1.187 57.637 56.400 0.084 0.000 0.814 631 E CB -0.080 29.701 29.700 0.136 0.000 0.752 631 E HN 0.532 nan 8.360 nan 0.000 0.466 632 I N -0.073 120.554 120.570 0.095 0.000 2.235 632 I HA -0.187 3.982 4.170 -0.002 0.000 0.241 632 I C 2.612 178.747 176.117 0.029 0.000 1.085 632 I CA 0.607 61.979 61.300 0.119 0.000 1.378 632 I CB -0.319 37.751 38.000 0.118 0.000 1.076 632 I HN -0.015 nan 8.210 nan 0.000 0.415 633 R N 0.958 121.464 120.500 0.009 0.000 2.133 633 R HA -0.175 4.164 4.340 -0.002 0.000 0.247 633 R C 2.139 178.393 176.300 -0.076 0.000 1.151 633 R CA 1.988 58.072 56.100 -0.027 0.000 0.971 633 R CB -0.281 30.012 30.300 -0.012 0.000 0.866 633 R HN 0.470 nan 8.270 nan 0.000 0.447 634 S N -0.367 115.289 115.700 -0.072 0.000 2.577 634 S HA 0.132 4.601 4.470 -0.002 0.000 0.219 634 S C 0.288 174.766 174.600 -0.204 0.000 0.962 634 S CA -0.434 57.706 58.200 -0.100 0.000 0.921 634 S CB 0.171 63.348 63.200 -0.039 0.000 0.789 634 S HN 0.217 nan 8.310 nan 0.000 0.497 635 R N 1.199 121.498 120.500 -0.335 0.000 3.358 635 R HA -0.140 4.199 4.340 -0.002 0.000 0.248 635 R C -0.118 176.032 176.300 -0.250 0.000 0.981 635 R CA 0.712 56.355 56.100 -0.761 0.000 0.662 635 R CB -2.474 26.765 30.300 -1.768 0.000 1.037 635 R HN 0.502 nan 8.270 nan 0.000 0.460 636 S N -0.140 115.556 115.700 -0.007 0.000 2.564 636 S HA 0.251 4.720 4.470 -0.002 0.000 0.278 636 S C 1.439 176.143 174.600 0.174 0.000 1.333 636 S CA -0.698 57.547 58.200 0.075 0.000 1.048 636 S CB 0.748 63.992 63.200 0.072 0.000 0.900 636 S HN 0.311 nan 8.310 nan 0.000 0.505 637 L N 3.643 124.964 121.223 0.163 0.000 2.162 637 L HA 0.183 4.522 4.340 -0.002 0.000 0.205 637 L C 1.275 178.242 176.870 0.162 0.000 1.086 637 L CA 0.758 55.720 54.840 0.203 0.000 0.778 637 L CB -0.638 41.549 42.059 0.213 0.000 0.928 637 L HN 0.582 nan 8.230 nan 0.000 0.446 638 K N 1.545 122.020 120.400 0.124 0.000 2.205 638 K HA 0.240 4.559 4.320 -0.002 0.000 0.279 638 K C -0.453 176.222 176.600 0.126 0.000 1.027 638 K CA -0.218 56.133 56.287 0.106 0.000 0.932 638 K CB 1.127 33.676 32.500 0.082 0.000 1.032 638 K HN 0.210 nan 8.250 nan 0.000 0.466 639 Q N 1.186 121.062 119.800 0.127 0.000 2.308 639 Q HA 0.223 4.561 4.340 -0.002 0.000 0.207 639 Q C -0.239 175.892 176.000 0.218 0.000 1.035 639 Q CA -1.007 54.918 55.803 0.202 0.000 1.008 639 Q CB 0.326 29.132 28.738 0.113 0.000 1.168 639 Q HN 0.388 nan 8.270 nan 0.000 0.565 640 L N 1.788 123.198 121.223 0.313 0.000 2.499 640 L HA -0.070 4.269 4.340 -0.002 0.000 0.273 640 L C 0.452 177.407 176.870 0.141 0.000 1.195 640 L CA 1.103 56.047 54.840 0.174 0.000 0.882 640 L CB -0.360 41.757 42.059 0.096 0.000 1.133 640 L HN 0.721 nan 8.230 nan 0.000 0.483 641 E N -0.503 119.752 120.200 0.091 0.000 3.413 641 E HA -0.232 4.117 4.350 -0.002 0.000 0.300 641 E C -0.223 176.418 176.600 0.068 0.000 0.891 641 E CA 1.451 57.895 56.400 0.072 0.000 1.050 641 E CB -0.738 29.006 29.700 0.072 0.000 1.534 641 E HN 0.805 nan 8.360 nan 0.000 0.436 642 E N 0.000 120.244 120.200 0.073 0.000 2.725 642 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 642 E CA 0.000 56.435 56.400 0.058 0.000 0.976 642 E CB 0.000 29.737 29.700 0.062 0.000 0.812 642 E HN 0.000 nan 8.360 nan 0.000 0.440