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 3g4g_1_A DATA FIRST_RESID 191 DATA SEQUENCE NQVSEFISNT FLDXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXEDVLAK ELEDVNKWGL HVFRIAELSG NRPLTVIMHT DATA SEQUENCE IFQERDLLKT FKIPVDTLIT YLMTLEDHYH ADVAYHNNIH AADVVQSTHV DATA SEQUENCE LLSTPALEAV FTDLEILAAI FASAIHDVDH PGVSNQFLIN TNSELALMYN DATA SEQUENCE DSSVLENHHL AVGFKLLQEE NCDIFQNLTK KQRQSLRKMV IDIVLATDMS DATA SEQUENCE KHMNLLADLK TMVETKKVTS SGVLLLDNYS DRIQVLQNMV HCADLSNPTK DATA SEQUENCE PLQLYRQWTD RIMEEFFRQG DRERERGMEI SPMCDKHNAS VEKSQVGFID DATA SEQUENCE YIVHPLWETW ADLVHPDAQD ILDTLEDNRE WYQSTIPQA 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 191 N HA 0.000 nan 4.740 nan 0.000 0.220 191 N C 0.000 175.556 175.510 0.077 0.000 1.280 191 N CA 0.000 53.087 53.050 0.061 0.000 0.885 191 N CB 0.000 38.519 38.487 0.052 0.000 1.341 192 Q N 1.596 121.448 119.800 0.085 0.000 2.230 192 Q HA 0.124 4.637 4.340 0.288 0.000 0.202 192 Q C 1.669 177.761 176.000 0.153 0.000 0.963 192 Q CA 1.757 57.624 55.803 0.107 0.000 0.866 192 Q CB -0.019 28.776 28.738 0.094 0.000 0.931 192 Q HN 0.209 nan 8.270 nan 0.000 0.452 193 V N 0.928 120.927 119.914 0.140 0.000 2.295 193 V HA -0.256 4.037 4.120 0.288 0.000 0.246 193 V C 2.490 178.710 176.094 0.211 0.000 1.049 193 V CA 1.905 64.316 62.300 0.186 0.000 1.024 193 V CB -0.583 31.338 31.823 0.163 0.000 0.648 193 V HN 0.536 nan 8.190 nan 0.000 0.447 194 S N -0.777 114.997 115.700 0.124 0.000 2.382 194 S HA -0.220 4.423 4.470 0.288 0.000 0.228 194 S C 1.935 176.589 174.600 0.091 0.000 1.027 194 S CA 1.872 60.111 58.200 0.065 0.000 0.991 194 S CB -0.172 63.038 63.200 0.017 0.000 0.823 194 S HN 0.723 nan 8.310 nan 0.000 0.469 195 E N -0.787 119.480 120.200 0.112 0.000 2.230 195 E HA 0.021 4.543 4.350 0.288 0.000 0.192 195 E C 1.587 178.247 176.600 0.100 0.000 0.987 195 E CA 0.581 57.032 56.400 0.086 0.000 0.841 195 E CB -0.143 29.601 29.700 0.073 0.000 0.783 195 E HN 0.656 nan 8.360 nan 0.000 0.481 196 F N 1.022 120.996 119.950 0.039 0.000 2.084 196 F HA -0.187 4.513 4.527 0.288 0.000 0.296 196 F C 1.884 177.732 175.800 0.080 0.000 1.111 196 F CA 1.104 59.121 58.000 0.029 0.000 1.224 196 F CB 0.007 39.042 39.000 0.059 0.000 0.991 196 F HN -0.092 nan 8.300 nan 0.000 0.471 197 I N 0.689 121.418 120.570 0.265 0.000 2.163 197 I HA -0.320 4.023 4.170 0.288 0.000 0.243 197 I C 2.837 179.050 176.117 0.159 0.000 1.085 197 I CA 1.890 63.396 61.300 0.342 0.000 1.347 197 I CB -0.851 37.346 38.000 0.329 0.000 1.044 197 I HN 0.351 nan 8.210 nan 0.000 0.408 198 S N 0.175 115.916 115.700 0.069 0.000 2.402 198 S HA -0.110 4.533 4.470 0.288 0.000 0.229 198 S C 1.679 176.258 174.600 -0.035 0.000 1.021 198 S CA 1.199 59.418 58.200 0.032 0.000 0.974 198 S CB -0.448 62.763 63.200 0.019 0.000 0.800 198 S HN 0.435 nan 8.310 nan 0.000 0.484 199 N N 0.493 119.122 118.700 -0.119 0.000 2.280 199 N HA 0.198 5.111 4.740 0.288 0.000 0.192 199 N C 0.659 175.976 175.510 -0.321 0.000 1.109 199 N CA 0.783 53.727 53.050 -0.177 0.000 0.855 199 N CB 0.470 38.860 38.487 -0.162 0.000 0.974 199 N HN 0.523 nan 8.380 nan 0.000 0.482 200 T N -1.309 112.959 114.554 -0.476 0.000 3.098 200 T HA 0.227 4.750 4.350 0.288 0.000 0.246 200 T C 0.906 175.206 174.700 -0.666 0.000 0.983 200 T CA 0.055 61.689 62.100 -0.777 0.000 1.094 200 T CB 0.098 68.064 68.868 -1.503 0.000 1.035 200 T HN 0.049 nan 8.240 nan 0.000 0.456 201 F N 1.363 121.267 119.950 -0.077 0.000 2.693 201 F HA 0.502 5.201 4.527 0.287 0.000 0.303 201 F C 0.349 176.205 175.800 0.094 0.000 1.097 201 F CA -0.213 57.816 58.000 0.050 0.000 1.330 201 F CB 0.103 39.133 39.000 0.049 0.000 1.067 201 F HN -0.050 nan 8.300 nan 0.000 0.565 202 L N -0.586 120.713 121.223 0.128 0.000 2.341 202 L HA 0.468 4.981 4.340 0.288 0.000 0.267 202 L C -0.539 176.356 176.870 0.041 0.000 1.009 202 L CA -1.024 53.875 54.840 0.099 0.000 0.819 202 L CB 1.713 43.818 42.059 0.077 0.000 1.323 202 L HN -0.201 nan 8.230 nan 0.000 0.425 256 D N -0.312 120.093 120.400 0.007 0.000 2.490 256 D HA 0.022 4.835 4.640 0.288 0.000 0.244 256 D C 2.084 178.391 176.300 0.012 0.000 0.979 256 D CA 1.581 55.587 54.000 0.010 0.000 0.924 256 D CB 0.871 41.676 40.800 0.008 0.000 1.075 256 D HN 0.256 nan 8.370 nan 0.000 0.488 257 V N 2.155 122.075 119.914 0.010 0.000 2.332 257 V HA -0.233 4.060 4.120 0.288 0.000 0.248 257 V C 2.695 178.799 176.094 0.016 0.000 1.055 257 V CA 1.153 63.461 62.300 0.013 0.000 1.038 257 V CB -0.678 31.151 31.823 0.009 0.000 0.651 257 V HN 0.179 nan 8.190 nan 0.000 0.450 258 L N 1.237 122.468 121.223 0.013 0.000 2.017 258 L HA -0.085 4.428 4.340 0.288 0.000 0.208 258 L C 2.468 179.349 176.870 0.018 0.000 1.073 258 L CA 2.406 57.254 54.840 0.014 0.000 0.745 258 L CB -1.059 41.005 42.059 0.008 0.000 0.894 258 L HN 0.221 nan 8.230 nan 0.000 0.432 259 A N -0.602 122.230 122.820 0.020 0.000 1.972 259 A HA -0.136 4.357 4.320 0.288 0.000 0.219 259 A C 2.516 180.113 177.584 0.022 0.000 1.169 259 A CA 2.242 54.293 52.037 0.024 0.000 0.635 259 A CB -0.874 18.141 19.000 0.025 0.000 0.810 259 A HN 0.475 nan 8.150 nan 0.000 0.446 260 K N -0.236 120.177 120.400 0.020 0.000 2.062 260 K HA -0.053 4.440 4.320 0.288 0.000 0.205 260 K C 1.802 178.415 176.600 0.022 0.000 1.051 260 K CA 1.551 57.850 56.287 0.021 0.000 0.941 260 K CB -0.562 31.951 32.500 0.021 0.000 0.719 260 K HN 0.518 nan 8.250 nan 0.000 0.440 261 E N 0.460 120.676 120.200 0.025 0.000 2.106 261 E HA -0.001 4.522 4.350 0.288 0.000 0.192 261 E C 2.009 178.615 176.600 0.011 0.000 0.984 261 E CA 0.797 57.214 56.400 0.027 0.000 0.806 261 E CB -0.096 29.630 29.700 0.043 0.000 0.750 261 E HN 0.551 nan 8.360 nan 0.000 0.458 262 L N 0.979 122.210 121.223 0.013 0.000 2.456 262 L HA -0.107 4.406 4.340 0.288 0.000 0.224 262 L C 2.066 178.943 176.870 0.013 0.000 1.148 262 L CA 0.599 55.445 54.840 0.010 0.000 0.825 262 L CB -0.205 41.866 42.059 0.019 0.000 0.937 262 L HN 0.065 nan 8.230 nan 0.000 0.450 263 E N 0.071 120.280 120.200 0.015 0.000 2.338 263 E HA -0.174 4.349 4.350 0.288 0.000 0.197 263 E C 0.516 177.126 176.600 0.016 0.000 1.007 263 E CA 0.704 57.115 56.400 0.018 0.000 0.849 263 E CB 0.079 29.789 29.700 0.018 0.000 0.774 263 E HN 0.507 nan 8.360 nan 0.000 0.506 264 D N -0.092 120.309 120.400 0.001 0.000 2.325 264 D HA -0.038 4.775 4.640 0.288 0.000 0.225 264 D C 1.413 177.719 176.300 0.011 0.000 1.096 264 D CA 0.014 54.008 54.000 -0.011 0.000 0.844 264 D CB 0.412 41.173 40.800 -0.066 0.000 0.925 264 D HN -0.067 nan 8.370 nan 0.000 0.513 265 V N 0.886 120.820 119.914 0.034 0.000 2.546 265 V HA -0.238 4.055 4.120 0.288 0.000 0.254 265 V C 1.216 177.419 176.094 0.182 0.000 1.076 265 V CA 1.590 63.928 62.300 0.064 0.000 1.087 265 V CB -0.167 31.668 31.823 0.021 0.000 0.674 265 V HN 0.240 nan 8.190 nan 0.000 0.470 266 N N -0.010 118.787 118.700 0.162 0.000 2.398 266 N HA 0.068 4.981 4.740 0.288 0.000 0.188 266 N C 0.275 175.854 175.510 0.114 0.000 1.122 266 N CA 0.358 53.499 53.050 0.153 0.000 0.866 266 N CB 0.089 38.638 38.487 0.103 0.000 0.970 266 N HN 0.573 nan 8.380 nan 0.000 0.462 267 K N -0.197 120.262 120.400 0.098 0.000 2.159 267 K HA 0.162 4.655 4.320 0.288 0.000 0.266 267 K C -0.380 176.304 176.600 0.140 0.000 0.975 267 K CA -0.695 55.652 56.287 0.101 0.000 0.865 267 K CB 1.769 34.290 32.500 0.035 0.000 1.087 267 K HN 0.069 nan 8.250 nan 0.000 0.446 268 W N 2.106 123.389 121.300 -0.029 0.000 2.253 268 W HA 0.095 4.926 4.660 0.285 0.000 0.322 268 W C 0.518 177.009 176.519 -0.047 0.000 1.342 268 W CA 1.313 58.635 57.345 -0.039 0.000 1.218 268 W CB 0.763 30.191 29.460 -0.053 0.000 1.205 268 W HN 0.968 nan 8.180 nan 0.000 0.551 269 G N 4.333 112.944 108.800 -0.315 0.000 2.132 269 G HA2 -0.312 3.821 3.960 0.288 0.000 0.228 269 G HA3 -0.312 3.821 3.960 0.288 0.000 0.228 269 G C -0.430 174.359 174.900 -0.186 0.000 1.000 269 G CA -0.189 44.802 45.100 -0.182 0.000 0.693 269 G HN 0.613 nan 8.290 nan 0.000 0.515 270 L N 1.154 122.261 121.223 -0.193 0.000 2.559 270 L HA 0.286 4.799 4.340 0.288 0.000 0.282 270 L C 0.932 177.716 176.870 -0.142 0.000 1.232 270 L CA 0.262 54.983 54.840 -0.198 0.000 0.885 270 L CB -0.107 41.877 42.059 -0.126 0.000 1.131 270 L HN 0.359 nan 8.230 nan 0.000 0.498 271 H N 4.377 123.423 119.070 -0.040 0.000 3.195 271 H HA 0.065 4.794 4.556 0.289 0.000 0.241 271 H C 1.212 176.501 175.328 -0.064 0.000 1.823 271 H CA -0.061 55.971 56.048 -0.027 0.000 1.466 271 H CB 0.452 30.212 29.762 -0.003 0.000 1.819 271 H HN 0.636 nan 8.280 nan 0.000 0.575 272 V N 1.984 121.866 119.914 -0.054 0.000 2.490 272 V HA -0.266 4.027 4.120 0.288 0.000 0.250 272 V C 1.349 177.306 176.094 -0.228 0.000 1.061 272 V CA 1.750 63.937 62.300 -0.189 0.000 1.064 272 V CB -0.446 31.207 31.823 -0.285 0.000 0.670 272 V HN 0.572 nan 8.190 nan 0.000 0.461 273 F N 0.283 120.190 119.950 -0.072 0.000 2.407 273 F HA 0.047 4.748 4.527 0.290 0.000 0.299 273 F C 2.418 178.165 175.800 -0.088 0.000 1.097 273 F CA 1.419 59.340 58.000 -0.133 0.000 1.422 273 F CB -0.501 38.367 39.000 -0.221 0.000 1.067 273 F HN 0.159 nan 8.300 nan 0.000 0.539 274 R N 0.954 121.521 120.500 0.112 0.000 2.100 274 R HA 0.041 4.554 4.340 0.288 0.000 0.220 274 R C 1.836 178.157 176.300 0.035 0.000 1.091 274 R CA 1.353 57.488 56.100 0.058 0.000 0.986 274 R CB -0.959 29.380 30.300 0.064 0.000 0.888 274 R HN 0.307 nan 8.270 nan 0.000 0.444 275 I N 0.587 121.172 120.570 0.024 0.000 2.394 275 I HA -0.132 4.211 4.170 0.288 0.000 0.251 275 I C 2.132 178.243 176.117 -0.010 0.000 1.136 275 I CA 1.104 62.404 61.300 0.001 0.000 1.425 275 I CB -0.236 37.754 38.000 -0.018 0.000 1.079 275 I HN 0.291 nan 8.210 nan 0.000 0.425 276 A N 0.267 123.079 122.820 -0.013 0.000 1.855 276 A HA -0.195 4.298 4.320 0.288 0.000 0.215 276 A C 2.257 179.840 177.584 -0.002 0.000 1.191 276 A CA 1.374 53.403 52.037 -0.014 0.000 0.613 276 A CB -0.555 18.441 19.000 -0.006 0.000 0.829 276 A HN 0.334 nan 8.150 nan 0.000 0.442 277 E N -0.190 120.016 120.200 0.009 0.000 2.070 277 E HA -0.206 4.317 4.350 0.288 0.000 0.197 277 E C 1.899 178.496 176.600 -0.005 0.000 1.004 277 E CA 1.435 57.835 56.400 0.000 0.000 0.805 277 E CB -0.330 29.369 29.700 -0.002 0.000 0.744 277 E HN 0.633 nan 8.360 nan 0.000 0.451 278 L N 0.639 121.861 121.223 -0.002 0.000 2.376 278 L HA -0.084 4.429 4.340 0.288 0.000 0.219 278 L C 2.238 179.104 176.870 -0.008 0.000 1.133 278 L CA 0.869 55.707 54.840 -0.003 0.000 0.816 278 L CB -0.120 41.941 42.059 0.002 0.000 0.933 278 L HN 0.101 nan 8.230 nan 0.000 0.449 279 S N -1.469 114.224 115.700 -0.011 0.000 2.539 279 S HA 0.250 4.893 4.470 0.288 0.000 0.221 279 S C 1.258 175.846 174.600 -0.019 0.000 0.987 279 S CA 0.205 58.395 58.200 -0.017 0.000 0.929 279 S CB 0.662 63.850 63.200 -0.020 0.000 0.832 279 S HN 0.402 nan 8.310 nan 0.000 0.492 280 G N 2.348 111.138 108.800 -0.016 0.000 2.324 280 G HA2 -0.300 3.833 3.960 0.288 0.000 0.292 280 G HA3 -0.300 3.833 3.960 0.288 0.000 0.292 280 G C 0.172 175.063 174.900 -0.015 0.000 1.079 280 G CA -0.002 45.089 45.100 -0.015 0.000 1.026 280 G HN 0.825 nan 8.290 nan 0.000 0.506 281 N N -1.185 117.507 118.700 -0.014 0.000 2.735 281 N HA -0.197 4.716 4.740 0.288 0.000 0.248 281 N C 0.838 176.335 175.510 -0.021 0.000 1.083 281 N CA 1.720 54.762 53.050 -0.013 0.000 0.703 281 N CB -0.572 37.911 38.487 -0.006 0.000 1.005 281 N HN 0.873 nan 8.380 nan 0.000 0.550 282 R N -0.429 120.055 120.500 -0.028 0.000 2.903 282 R HA 0.190 4.703 4.340 0.288 0.000 0.363 282 R C -1.652 174.622 176.300 -0.044 0.000 1.161 282 R CA -1.011 55.068 56.100 -0.035 0.000 1.109 282 R CB 0.875 31.154 30.300 -0.035 0.000 1.399 282 R HN 0.285 nan 8.270 nan 0.000 0.587 283 P HA -0.186 nan 4.420 nan 0.000 0.216 283 P C 1.406 178.665 177.300 -0.068 0.000 1.153 283 P CA 0.752 63.814 63.100 -0.063 0.000 0.848 283 P CB 0.333 31.981 31.700 -0.087 0.000 0.787 284 L N -0.031 121.140 121.223 -0.087 0.000 2.042 284 L HA -0.123 4.390 4.340 0.288 0.000 0.210 284 L C 2.248 179.092 176.870 -0.043 0.000 1.076 284 L CA 2.252 57.041 54.840 -0.084 0.000 0.749 284 L CB -1.730 40.260 42.059 -0.115 0.000 0.893 284 L HN -0.054 nan 8.230 nan 0.000 0.432 285 T N -1.084 113.446 114.554 -0.040 0.000 2.770 285 T HA -0.125 4.398 4.350 0.288 0.000 0.263 285 T C 1.901 176.599 174.700 -0.003 0.000 1.039 285 T CA 1.812 63.892 62.100 -0.032 0.000 1.142 285 T CB -0.414 68.424 68.868 -0.050 0.000 0.868 285 T HN 0.392 nan 8.240 nan 0.000 0.435 286 V N -0.118 119.793 119.914 -0.006 0.000 2.379 286 V HA 0.035 4.328 4.120 0.288 0.000 0.245 286 V C 2.251 178.380 176.094 0.058 0.000 1.044 286 V CA 1.109 63.427 62.300 0.030 0.000 1.036 286 V CB -0.997 30.828 31.823 0.004 0.000 0.664 286 V HN 0.411 nan 8.190 nan 0.000 0.453 287 I N -0.494 120.082 120.570 0.010 0.000 2.179 287 I HA -0.176 4.167 4.170 0.288 0.000 0.242 287 I C 2.894 179.016 176.117 0.009 0.000 1.088 287 I CA 1.976 63.270 61.300 -0.010 0.000 1.357 287 I CB -0.271 37.703 38.000 -0.044 0.000 1.051 287 I HN 0.243 nan 8.210 nan 0.000 0.409 288 M N -0.474 119.143 119.600 0.029 0.000 2.159 288 M HA -0.242 4.410 4.480 0.288 0.000 0.263 288 M C 2.440 178.795 176.300 0.091 0.000 1.063 288 M CA 1.842 57.184 55.300 0.071 0.000 1.110 288 M CB -1.392 31.218 32.600 0.017 0.000 1.374 288 M HN 0.334 nan 8.290 nan 0.000 0.411 289 H N 0.240 119.283 119.070 -0.046 0.000 2.321 289 H HA -0.096 4.633 4.556 0.289 0.000 0.300 289 H C 1.724 177.083 175.328 0.052 0.000 1.087 289 H CA 2.601 58.629 56.048 -0.033 0.000 1.319 289 H CB -0.084 29.650 29.762 -0.047 0.000 1.379 289 H HN 0.259 nan 8.280 nan 0.000 0.501 290 T N 0.682 115.224 114.554 -0.020 0.000 2.684 290 T HA -0.150 4.373 4.350 0.288 0.000 0.267 290 T C 2.171 176.823 174.700 -0.079 0.000 1.036 290 T CA 1.741 63.797 62.100 -0.074 0.000 1.148 290 T CB -0.308 68.546 68.868 -0.025 0.000 0.863 290 T HN 0.309 nan 8.240 nan 0.000 0.436 291 I N -0.124 120.407 120.570 -0.066 0.000 2.286 291 I HA -0.118 4.225 4.170 0.288 0.000 0.248 291 I C 1.974 178.104 176.117 0.022 0.000 1.115 291 I CA 1.249 62.457 61.300 -0.153 0.000 1.392 291 I CB -0.306 37.566 38.000 -0.212 0.000 1.065 291 I HN 0.133 nan 8.210 nan 0.000 0.418 292 F N 0.730 120.621 119.950 -0.098 0.000 2.259 292 F HA -0.159 4.544 4.527 0.294 0.000 0.298 292 F C 2.658 178.419 175.800 -0.066 0.000 1.088 292 F CA 1.155 59.128 58.000 -0.044 0.000 1.358 292 F CB -0.401 38.585 39.000 -0.023 0.000 1.040 292 F HN 0.071 nan 8.300 nan 0.000 0.505 293 Q N -0.201 119.615 119.800 0.027 0.000 2.083 293 Q HA -0.192 4.321 4.340 0.288 0.000 0.198 293 Q C 2.121 178.116 176.000 -0.008 0.000 0.969 293 Q CA 1.350 57.130 55.803 -0.039 0.000 0.838 293 Q CB -0.472 28.177 28.738 -0.149 0.000 0.900 293 Q HN 0.389 nan 8.270 nan 0.000 0.436 294 E N 1.060 121.256 120.200 -0.006 0.000 2.106 294 E HA -0.094 4.429 4.350 0.288 0.000 0.192 294 E C 1.509 178.137 176.600 0.046 0.000 0.984 294 E CA 0.938 57.354 56.400 0.026 0.000 0.806 294 E CB 0.149 29.875 29.700 0.043 0.000 0.750 294 E HN 0.145 nan 8.360 nan 0.000 0.458 295 R N -0.048 120.473 120.500 0.034 0.000 2.317 295 R HA 0.043 4.556 4.340 0.288 0.000 0.208 295 R C 0.045 176.344 176.300 -0.002 0.000 0.914 295 R CA 0.653 56.768 56.100 0.025 0.000 1.060 295 R CB 0.229 30.532 30.300 0.005 0.000 1.015 295 R HN 0.090 nan 8.270 nan 0.000 0.498 296 D N -0.088 120.314 120.400 0.003 0.000 2.945 296 D HA -0.176 4.637 4.640 0.288 0.000 0.225 296 D C 0.498 176.802 176.300 0.008 0.000 1.158 296 D CA 0.442 54.445 54.000 0.005 0.000 0.805 296 D CB -1.109 39.688 40.800 -0.006 0.000 1.098 296 D HN 0.231 nan 8.370 nan 0.000 0.426 297 L N -0.465 120.761 121.223 0.005 0.000 2.275 297 L HA -0.097 4.416 4.340 0.288 0.000 0.215 297 L C 2.408 179.403 176.870 0.209 0.000 1.119 297 L CA 0.738 55.609 54.840 0.053 0.000 0.790 297 L CB -0.217 41.669 42.059 -0.289 0.000 0.919 297 L HN 0.264 nan 8.230 nan 0.000 0.443 298 L N -1.122 120.221 121.223 0.200 0.000 2.131 298 L HA -0.111 4.402 4.340 0.288 0.000 0.206 298 L C 2.621 179.561 176.870 0.117 0.000 1.087 298 L CA 0.820 55.784 54.840 0.206 0.000 0.767 298 L CB -0.485 41.679 42.059 0.176 0.000 0.917 298 L HN 0.095 nan 8.230 nan 0.000 0.441 299 K N -0.087 120.346 120.400 0.056 0.000 2.025 299 K HA -0.058 4.435 4.320 0.288 0.000 0.207 299 K C 2.167 178.734 176.600 -0.055 0.000 1.049 299 K CA 1.699 57.989 56.287 0.005 0.000 0.933 299 K CB -0.641 31.853 32.500 -0.011 0.000 0.714 299 K HN 0.260 nan 8.250 nan 0.000 0.438 300 T N 0.697 115.172 114.554 -0.131 0.000 2.720 300 T HA -0.103 4.420 4.350 0.288 0.000 0.268 300 T C 1.266 175.643 174.700 -0.540 0.000 1.037 300 T CA 1.271 63.135 62.100 -0.394 0.000 1.144 300 T CB -0.161 68.352 68.868 -0.592 0.000 0.864 300 T HN 0.069 nan 8.240 nan 0.000 0.444 301 F N 0.981 120.957 119.950 0.044 0.000 2.661 301 F HA 0.360 5.051 4.527 0.274 0.000 0.306 301 F C 0.507 176.345 175.800 0.063 0.000 1.094 301 F CA -0.781 57.256 58.000 0.061 0.000 1.254 301 F CB -0.021 39.033 39.000 0.089 0.000 1.040 301 F HN -0.102 nan 8.300 nan 0.000 0.562 302 K N 1.236 121.723 120.400 0.146 0.000 3.451 302 K HA -0.223 4.270 4.320 0.288 0.000 0.273 302 K C -0.446 176.226 176.600 0.120 0.000 0.944 302 K CA 0.574 56.924 56.287 0.105 0.000 0.734 302 K CB -2.316 30.230 32.500 0.076 0.000 1.437 302 K HN 0.389 nan 8.250 nan 0.000 0.454 303 I N 1.717 122.372 120.570 0.143 0.000 2.304 303 I HA 0.169 4.512 4.170 0.288 0.000 0.291 303 I C -1.866 174.300 176.117 0.081 0.000 1.018 303 I CA -2.436 58.930 61.300 0.111 0.000 1.260 303 I CB 0.803 38.897 38.000 0.156 0.000 1.390 303 I HN -0.073 nan 8.210 nan 0.000 0.475 304 P HA 0.005 nan 4.420 nan 0.000 0.271 304 P C 0.826 178.151 177.300 0.042 0.000 1.216 304 P CA -0.131 62.996 63.100 0.044 0.000 0.776 304 P CB 1.297 33.015 31.700 0.030 0.000 0.881 305 V N 3.304 123.251 119.914 0.055 0.000 2.407 305 V HA -0.241 4.052 4.120 0.288 0.000 0.248 305 V C 1.756 177.869 176.094 0.031 0.000 1.055 305 V CA 2.518 64.859 62.300 0.068 0.000 1.049 305 V CB -1.009 30.878 31.823 0.107 0.000 0.662 305 V HN 0.692 nan 8.190 nan 0.000 0.455 306 D N -1.298 119.114 120.400 0.020 0.000 2.133 306 D HA -0.249 4.564 4.640 0.288 0.000 0.195 306 D C 1.902 178.204 176.300 0.003 0.000 0.997 306 D CA 2.141 56.144 54.000 0.005 0.000 0.840 306 D CB -0.772 40.033 40.800 0.008 0.000 0.947 306 D HN 0.493 nan 8.370 nan 0.000 0.452 307 T N 1.101 115.658 114.554 0.004 0.000 2.777 307 T HA -0.098 4.425 4.350 0.288 0.000 0.266 307 T C 1.970 176.665 174.700 -0.008 0.000 1.040 307 T CA 0.832 62.931 62.100 -0.002 0.000 1.141 307 T CB -0.339 68.519 68.868 -0.016 0.000 0.868 307 T HN 0.070 nan 8.240 nan 0.000 0.444 308 L N 1.119 122.324 121.223 -0.030 0.000 2.046 308 L HA -0.005 4.508 4.340 0.288 0.000 0.208 308 L C 2.026 178.877 176.870 -0.032 0.000 1.077 308 L CA 1.598 56.392 54.840 -0.077 0.000 0.747 308 L CB -0.620 41.361 42.059 -0.129 0.000 0.896 308 L HN 0.154 nan 8.230 nan 0.000 0.432 309 I N -0.721 119.833 120.570 -0.027 0.000 2.286 309 I HA -0.195 4.148 4.170 0.288 0.000 0.245 309 I C 2.298 178.398 176.117 -0.029 0.000 1.104 309 I CA 1.477 62.748 61.300 -0.048 0.000 1.397 309 I CB -1.719 36.234 38.000 -0.078 0.000 1.072 309 I HN 0.303 nan 8.210 nan 0.000 0.417 310 T N 0.537 115.088 114.554 -0.006 0.000 2.708 310 T HA -0.246 4.277 4.350 0.288 0.000 0.266 310 T C 1.893 176.596 174.700 0.005 0.000 1.037 310 T CA 1.520 63.621 62.100 0.002 0.000 1.146 310 T CB -0.669 68.210 68.868 0.018 0.000 0.865 310 T HN 0.303 nan 8.240 nan 0.000 0.435 311 Y N 1.728 121.992 120.300 -0.060 0.000 2.181 311 Y HA -0.071 4.655 4.550 0.292 0.000 0.288 311 Y C 2.024 177.901 175.900 -0.038 0.000 1.146 311 Y CA 1.111 59.176 58.100 -0.058 0.000 1.164 311 Y CB -0.508 37.889 38.460 -0.104 0.000 0.982 311 Y HN 0.112 nan 8.280 nan 0.000 0.515 312 L N -0.784 120.406 121.223 -0.055 0.000 2.056 312 L HA -0.246 4.267 4.340 0.288 0.000 0.207 312 L C 2.499 179.298 176.870 -0.118 0.000 1.078 312 L CA 1.060 55.844 54.840 -0.093 0.000 0.749 312 L CB -0.471 41.570 42.059 -0.030 0.000 0.901 312 L HN 0.316 nan 8.230 nan 0.000 0.433 313 M N -0.861 118.687 119.600 -0.087 0.000 2.117 313 M HA -0.165 4.488 4.480 0.288 0.000 0.262 313 M C 2.331 178.599 176.300 -0.053 0.000 1.065 313 M CA 1.826 57.090 55.300 -0.059 0.000 1.114 313 M CB -1.230 31.343 32.600 -0.046 0.000 1.361 313 M HN 0.238 nan 8.290 nan 0.000 0.408 314 T N 1.507 116.007 114.554 -0.089 0.000 2.746 314 T HA -0.125 4.398 4.350 0.288 0.000 0.267 314 T C 1.823 176.522 174.700 -0.002 0.000 1.039 314 T CA 1.127 63.204 62.100 -0.038 0.000 1.142 314 T CB -0.368 68.449 68.868 -0.085 0.000 0.866 314 T HN 0.241 nan 8.240 nan 0.000 0.444 315 L N 1.385 122.458 121.223 -0.251 0.000 2.046 315 L HA -0.009 4.504 4.340 0.288 0.000 0.208 315 L C 2.393 179.301 176.870 0.063 0.000 1.077 315 L CA 1.951 56.655 54.840 -0.226 0.000 0.747 315 L CB -0.617 41.185 42.059 -0.428 0.000 0.896 315 L HN 0.258 nan 8.230 nan 0.000 0.432 316 E N -0.752 119.490 120.200 0.069 0.000 2.072 316 E HA -0.244 4.279 4.350 0.288 0.000 0.191 316 E C 1.724 178.421 176.600 0.160 0.000 0.985 316 E CA 1.373 57.864 56.400 0.151 0.000 0.801 316 E CB -0.097 29.624 29.700 0.035 0.000 0.750 316 E HN 0.514 nan 8.360 nan 0.000 0.452 317 D N -0.249 120.203 120.400 0.086 0.000 2.228 317 D HA -0.174 4.639 4.640 0.288 0.000 0.203 317 D C 1.048 177.330 176.300 -0.029 0.000 0.988 317 D CA 1.190 55.197 54.000 0.010 0.000 0.864 317 D CB -0.227 40.538 40.800 -0.059 0.000 0.928 317 D HN 0.417 nan 8.370 nan 0.000 0.469 318 H N -1.991 117.105 119.070 0.043 0.000 2.526 318 H HA 0.159 4.889 4.556 0.290 0.000 0.274 318 H C -0.314 175.038 175.328 0.039 0.000 0.999 318 H CA -0.107 55.957 56.048 0.027 0.000 1.157 318 H CB -0.066 29.659 29.762 -0.062 0.000 1.407 318 H HN 0.126 nan 8.280 nan 0.000 0.568 319 Y N 0.519 120.918 120.300 0.165 0.000 2.310 319 Y HA 0.142 4.863 4.550 0.286 0.000 0.326 319 Y C 0.645 176.691 175.900 0.243 0.000 1.151 319 Y CA -0.442 57.748 58.100 0.151 0.000 1.195 319 Y CB 0.615 39.110 38.460 0.059 0.000 1.210 319 Y HN 0.241 nan 8.280 nan 0.000 0.483 320 H N 1.909 121.112 119.070 0.223 0.000 2.690 320 H HA 0.184 4.913 4.556 0.289 0.000 0.314 320 H C 0.676 176.073 175.328 0.116 0.000 1.069 320 H CA -0.071 56.060 56.048 0.138 0.000 1.436 320 H CB 1.497 31.344 29.762 0.141 0.000 1.462 320 H HN 1.012 nan 8.280 nan 0.000 0.511 321 A N 3.686 126.604 122.820 0.163 0.000 1.869 321 A HA -0.277 4.216 4.320 0.288 0.000 0.218 321 A C 2.014 179.661 177.584 0.105 0.000 1.203 321 A CA 2.169 54.263 52.037 0.095 0.000 0.638 321 A CB -0.429 18.593 19.000 0.037 0.000 0.831 321 A HN 0.953 nan 8.150 nan 0.000 0.450 322 D N -0.667 119.800 120.400 0.112 0.000 2.317 322 D HA 0.010 4.823 4.640 0.288 0.000 0.211 322 D C 0.356 176.728 176.300 0.121 0.000 0.966 322 D CA 0.536 54.594 54.000 0.096 0.000 0.876 322 D CB -0.463 40.383 40.800 0.077 0.000 0.927 322 D HN 0.217 nan 8.370 nan 0.000 0.519 323 V N 1.548 121.566 119.914 0.173 0.000 2.508 323 V HA 0.248 4.541 4.120 0.288 0.000 0.281 323 V C 1.557 177.726 176.094 0.126 0.000 1.041 323 V CA 0.105 62.506 62.300 0.167 0.000 1.016 323 V CB 1.103 33.054 31.823 0.213 0.000 0.984 323 V HN 0.243 nan 8.190 nan 0.000 0.478 324 A N 3.841 126.724 122.820 0.105 0.000 1.970 324 A HA -0.067 4.426 4.320 0.288 0.000 0.216 324 A C 1.733 179.388 177.584 0.118 0.000 1.170 324 A CA 1.240 53.328 52.037 0.084 0.000 0.645 324 A CB -0.219 18.813 19.000 0.052 0.000 0.816 324 A HN 0.926 nan 8.150 nan 0.000 0.447 325 Y N -1.188 119.080 120.300 -0.053 0.000 2.594 325 Y HA 0.241 4.964 4.550 0.287 0.000 0.283 325 Y C 0.764 176.538 175.900 -0.210 0.000 1.140 325 Y CA 0.376 58.394 58.100 -0.135 0.000 1.261 325 Y CB 0.359 38.586 38.460 -0.389 0.000 1.358 325 Y HN 0.353 nan 8.280 nan 0.000 0.513 326 H N 2.020 121.091 119.070 0.002 0.000 2.768 326 H HA 0.205 4.934 4.556 0.288 0.000 0.219 326 H C -0.696 174.663 175.328 0.051 0.000 1.898 326 H CA -0.338 55.653 56.048 -0.095 0.000 1.313 326 H CB -0.706 28.814 29.762 -0.403 0.000 1.701 326 H HN 0.395 nan 8.280 nan 0.000 0.534 327 N N -0.775 117.977 118.700 0.086 0.000 3.002 327 N HA 0.011 4.924 4.740 0.288 0.000 0.331 327 N C 0.978 176.337 175.510 -0.251 0.000 1.384 327 N CA -0.993 52.106 53.050 0.081 0.000 0.780 327 N CB 0.283 38.824 38.487 0.089 0.000 1.492 327 N HN 0.125 nan 8.380 nan 0.000 0.608 328 N N -0.093 118.436 118.700 -0.285 0.000 2.453 328 N HA -0.091 4.822 4.740 0.288 0.000 0.183 328 N C 1.047 176.346 175.510 -0.352 0.000 1.041 328 N CA 0.980 53.706 53.050 -0.539 0.000 0.900 328 N CB -0.358 37.999 38.487 -0.217 0.000 0.961 328 N HN 0.679 nan 8.380 nan 0.000 0.443 329 I N 0.065 120.534 120.570 -0.168 0.000 2.400 329 I HA -0.128 4.215 4.170 0.288 0.000 0.248 329 I C 2.533 178.640 176.117 -0.017 0.000 1.109 329 I CA 0.842 62.094 61.300 -0.080 0.000 1.425 329 I CB -0.501 37.492 38.000 -0.011 0.000 1.094 329 I HN 0.112 nan 8.210 nan 0.000 0.425 330 H N 1.834 120.815 119.070 -0.149 0.000 2.353 330 H HA -0.107 4.623 4.556 0.289 0.000 0.300 330 H C 2.171 177.309 175.328 -0.317 0.000 1.090 330 H CA 1.665 57.459 56.048 -0.423 0.000 1.327 330 H CB -0.011 29.346 29.762 -0.675 0.000 1.383 330 H HN 0.266 nan 8.280 nan 0.000 0.508 331 A N 1.010 123.539 122.820 -0.485 0.000 1.883 331 A HA -0.125 4.368 4.320 0.288 0.000 0.217 331 A C 2.675 180.078 177.584 -0.302 0.000 1.186 331 A CA 2.081 53.853 52.037 -0.441 0.000 0.624 331 A CB -1.493 17.074 19.000 -0.722 0.000 0.822 331 A HN 0.644 nan 8.150 nan 0.000 0.444 332 A N -0.095 122.559 122.820 -0.278 0.000 1.877 332 A HA -0.219 4.274 4.320 0.288 0.000 0.216 332 A C 1.874 179.344 177.584 -0.190 0.000 1.186 332 A CA 2.263 54.187 52.037 -0.189 0.000 0.620 332 A CB -0.828 18.074 19.000 -0.162 0.000 0.822 332 A HN 0.542 nan 8.150 nan 0.000 0.443 333 D N -0.345 119.916 120.400 -0.231 0.000 2.106 333 D HA -0.150 4.663 4.640 0.288 0.000 0.191 333 D C 1.805 177.926 176.300 -0.299 0.000 0.997 333 D CA 1.872 55.721 54.000 -0.253 0.000 0.834 333 D CB -0.229 40.407 40.800 -0.274 0.000 0.956 333 D HN 0.152 nan 8.370 nan 0.000 0.448 334 V N -0.270 119.418 119.914 -0.377 0.000 2.358 334 V HA -0.177 4.116 4.120 0.288 0.000 0.246 334 V C 2.692 178.671 176.094 -0.193 0.000 1.047 334 V CA 1.161 63.265 62.300 -0.327 0.000 1.035 334 V CB -0.338 31.219 31.823 -0.444 0.000 0.658 334 V HN 0.139 nan 8.190 nan 0.000 0.452 335 V N -0.120 119.705 119.914 -0.148 0.000 2.255 335 V HA -0.313 3.980 4.120 0.288 0.000 0.247 335 V C 2.557 178.646 176.094 -0.008 0.000 1.051 335 V CA 2.429 64.696 62.300 -0.055 0.000 1.018 335 V CB -0.594 31.213 31.823 -0.026 0.000 0.641 335 V HN 0.564 nan 8.190 nan 0.000 0.445 336 Q N -0.342 119.433 119.800 -0.042 0.000 2.172 336 Q HA -0.140 4.373 4.340 0.288 0.000 0.200 336 Q C 2.369 178.401 176.000 0.052 0.000 0.964 336 Q CA 1.921 57.735 55.803 0.018 0.000 0.855 336 Q CB -0.073 28.635 28.738 -0.050 0.000 0.918 336 Q HN 0.695 nan 8.270 nan 0.000 0.444 337 S N 0.176 115.836 115.700 -0.067 0.000 2.356 337 S HA -0.113 4.530 4.470 0.288 0.000 0.223 337 S C 2.007 176.706 174.600 0.166 0.000 1.032 337 S CA 1.701 59.886 58.200 -0.024 0.000 1.005 337 S CB -0.559 62.510 63.200 -0.218 0.000 0.867 337 S HN 0.459 nan 8.310 nan 0.000 0.449 338 T N 1.176 115.768 114.554 0.063 0.000 2.665 338 T HA -0.221 4.302 4.350 0.288 0.000 0.268 338 T C 1.707 176.476 174.700 0.115 0.000 1.035 338 T CA 1.990 64.123 62.100 0.053 0.000 1.151 338 T CB -0.645 68.219 68.868 -0.006 0.000 0.862 338 T HN 0.591 nan 8.240 nan 0.000 0.438 339 H N 1.074 120.169 119.070 0.042 0.000 2.289 339 H HA -0.099 4.629 4.556 0.286 0.000 0.294 339 H C 2.018 177.404 175.328 0.096 0.000 1.095 339 H CA 1.943 58.025 56.048 0.056 0.000 1.256 339 H CB -0.733 29.057 29.762 0.047 0.000 1.359 339 H HN 0.172 nan 8.280 nan 0.000 0.487 340 V N 0.588 120.522 119.914 0.034 0.000 2.358 340 V HA -0.221 4.072 4.120 0.288 0.000 0.246 340 V C 2.783 178.925 176.094 0.081 0.000 1.047 340 V CA 1.818 64.136 62.300 0.031 0.000 1.035 340 V CB -0.625 31.380 31.823 0.304 0.000 0.658 340 V HN 0.402 nan 8.190 nan 0.000 0.452 341 L N -0.807 120.518 121.223 0.171 0.000 2.141 341 L HA -0.154 4.359 4.340 0.288 0.000 0.209 341 L C 2.380 179.357 176.870 0.178 0.000 1.094 341 L CA 1.223 56.175 54.840 0.187 0.000 0.763 341 L CB -0.566 41.573 42.059 0.133 0.000 0.908 341 L HN 0.295 nan 8.230 nan 0.000 0.437 342 L N -0.837 120.441 121.223 0.092 0.000 2.131 342 L HA -0.171 4.342 4.340 0.288 0.000 0.210 342 L C 2.266 179.182 176.870 0.076 0.000 1.092 342 L CA 0.966 55.853 54.840 0.079 0.000 0.759 342 L CB -0.211 41.862 42.059 0.025 0.000 0.903 342 L HN 0.152 nan 8.230 nan 0.000 0.435 343 S N -1.773 113.928 115.700 0.001 0.000 2.575 343 S HA -0.016 4.627 4.470 0.288 0.000 0.215 343 S C 0.876 175.485 174.600 0.015 0.000 0.966 343 S CA -0.008 58.179 58.200 -0.023 0.000 0.911 343 S CB -0.165 62.961 63.200 -0.124 0.000 0.780 343 S HN 0.355 nan 8.310 nan 0.000 0.514 344 T N 3.332 117.920 114.554 0.057 0.000 2.908 344 T HA 0.079 4.602 4.350 0.288 0.000 0.301 344 T C -1.676 173.038 174.700 0.024 0.000 1.019 344 T CA -1.396 60.734 62.100 0.050 0.000 1.152 344 T CB 0.657 69.587 68.868 0.103 0.000 0.966 344 T HN 0.006 nan 8.240 nan 0.000 0.540 345 P HA -0.133 nan 4.420 nan 0.000 0.216 345 P C 1.341 178.624 177.300 -0.028 0.000 1.157 345 P CA 1.633 64.722 63.100 -0.018 0.000 0.880 345 P CB -0.097 31.583 31.700 -0.033 0.000 0.791 346 A N -1.125 121.668 122.820 -0.045 0.000 2.076 346 A HA -0.142 4.351 4.320 0.288 0.000 0.220 346 A C 1.888 179.433 177.584 -0.063 0.000 1.160 346 A CA 1.351 53.348 52.037 -0.067 0.000 0.653 346 A CB -1.450 17.487 19.000 -0.105 0.000 0.801 346 A HN 0.196 nan 8.150 nan 0.000 0.455 347 L N -0.467 120.745 121.223 -0.020 0.000 2.700 347 L HA 0.150 4.663 4.340 0.288 0.000 0.234 347 L C -0.027 176.849 176.870 0.009 0.000 1.156 347 L CA -0.341 54.503 54.840 0.007 0.000 0.946 347 L CB -0.031 42.116 42.059 0.148 0.000 1.216 347 L HN 0.301 nan 8.230 nan 0.000 0.493 348 E N 1.263 121.459 120.200 -0.008 0.000 2.406 348 E HA 0.132 4.655 4.350 0.288 0.000 0.258 348 E C 1.125 177.714 176.600 -0.018 0.000 1.043 348 E CA 0.627 57.026 56.400 -0.002 0.000 0.929 348 E CB 0.430 30.124 29.700 -0.010 0.000 0.969 348 E HN 0.333 nan 8.360 nan 0.000 0.462 349 A N 2.502 125.323 122.820 0.003 0.000 2.979 349 A HA -0.244 4.249 4.320 0.288 0.000 0.260 349 A C 1.350 178.904 177.584 -0.049 0.000 1.282 349 A CA 0.998 53.030 52.037 -0.007 0.000 0.971 349 A CB -2.078 16.912 19.000 -0.015 0.000 1.124 349 A HN 0.469 nan 8.150 nan 0.000 0.826 350 V N -1.722 118.127 119.914 -0.108 0.000 2.379 350 V HA 0.039 4.332 4.120 0.288 0.000 0.245 350 V C 1.263 177.146 176.094 -0.352 0.000 1.044 350 V CA 1.941 64.068 62.300 -0.288 0.000 1.036 350 V CB -0.464 31.055 31.823 -0.507 0.000 0.664 350 V HN 0.529 nan 8.190 nan 0.000 0.453 351 F N 0.785 120.745 119.950 0.017 0.000 2.399 351 F HA 0.462 5.127 4.527 0.231 0.000 0.334 351 F C 1.001 176.823 175.800 0.036 0.000 1.097 351 F CA -0.944 57.073 58.000 0.028 0.000 1.076 351 F CB 0.913 39.934 39.000 0.035 0.000 1.162 351 F HN -0.029 nan 8.300 nan 0.000 0.495 352 T N -1.855 112.845 114.554 0.243 0.000 2.828 352 T HA 0.094 4.617 4.350 0.288 0.000 0.290 352 T C 0.854 175.668 174.700 0.190 0.000 1.019 352 T CA -0.734 61.469 62.100 0.172 0.000 1.031 352 T CB 0.768 69.726 68.868 0.150 0.000 1.001 352 T HN 0.526 nan 8.240 nan 0.000 0.531 353 D N 0.072 120.580 120.400 0.180 0.000 2.178 353 D HA -0.080 4.732 4.640 0.288 0.000 0.201 353 D C 1.839 178.340 176.300 0.336 0.000 0.980 353 D CA 0.692 54.837 54.000 0.241 0.000 0.842 353 D CB -0.135 40.785 40.800 0.199 0.000 0.948 353 D HN 0.411 nan 8.370 nan 0.000 0.472 354 L N 1.261 122.679 121.223 0.326 0.000 2.141 354 L HA -0.107 4.406 4.340 0.288 0.000 0.209 354 L C 1.872 178.763 176.870 0.034 0.000 1.094 354 L CA 1.624 56.542 54.840 0.131 0.000 0.763 354 L CB -0.253 41.885 42.059 0.131 0.000 0.908 354 L HN -0.085 nan 8.230 nan 0.000 0.437 355 E N -0.702 119.556 120.200 0.096 0.000 2.107 355 E HA -0.146 4.377 4.350 0.288 0.000 0.191 355 E C 2.249 178.832 176.600 -0.029 0.000 0.982 355 E CA 1.216 57.648 56.400 0.053 0.000 0.809 355 E CB -0.083 29.712 29.700 0.159 0.000 0.756 355 E HN 0.515 nan 8.360 nan 0.000 0.459 356 I N 0.838 121.419 120.570 0.019 0.000 2.202 356 I HA -0.249 4.094 4.170 0.288 0.000 0.242 356 I C 2.413 178.515 176.117 -0.025 0.000 1.091 356 I CA 0.593 61.885 61.300 -0.012 0.000 1.368 356 I CB -0.142 37.886 38.000 0.047 0.000 1.058 356 I HN 0.147 nan 8.210 nan 0.000 0.410 357 L N 1.240 122.443 121.223 -0.033 0.000 2.042 357 L HA -0.188 4.325 4.340 0.288 0.000 0.210 357 L C 2.507 179.387 176.870 0.017 0.000 1.076 357 L CA 2.224 57.014 54.840 -0.083 0.000 0.749 357 L CB -0.791 41.115 42.059 -0.255 0.000 0.893 357 L HN 0.193 nan 8.230 nan 0.000 0.432 358 A N -0.382 122.433 122.820 -0.009 0.000 1.902 358 A HA -0.072 4.421 4.320 0.288 0.000 0.217 358 A C 2.455 180.100 177.584 0.102 0.000 1.181 358 A CA 1.857 53.928 52.037 0.057 0.000 0.623 358 A CB -1.230 17.780 19.000 0.016 0.000 0.818 358 A HN 0.613 nan 8.150 nan 0.000 0.443 359 A N -0.453 122.376 122.820 0.017 0.000 1.969 359 A HA 0.002 4.494 4.320 0.288 0.000 0.218 359 A C 2.097 179.702 177.584 0.034 0.000 1.169 359 A CA 1.418 53.447 52.037 -0.013 0.000 0.635 359 A CB -0.506 18.428 19.000 -0.109 0.000 0.810 359 A HN 0.492 nan 8.150 nan 0.000 0.445 360 I N -2.154 118.463 120.570 0.079 0.000 2.286 360 I HA -0.148 4.195 4.170 0.288 0.000 0.245 360 I C 2.272 178.520 176.117 0.218 0.000 1.104 360 I CA 1.096 62.475 61.300 0.131 0.000 1.397 360 I CB -0.234 37.846 38.000 0.133 0.000 1.072 360 I HN 0.426 nan 8.210 nan 0.000 0.417 361 F N 1.836 121.859 119.950 0.122 0.000 2.146 361 F HA -0.196 4.501 4.527 0.284 0.000 0.298 361 F C 2.476 178.330 175.800 0.090 0.000 1.096 361 F CA 1.326 59.408 58.000 0.137 0.000 1.275 361 F CB -0.423 38.680 39.000 0.172 0.000 1.008 361 F HN 0.003 nan 8.300 nan 0.000 0.480 362 A N -0.422 122.439 122.820 0.068 0.000 1.892 362 A HA -0.220 4.273 4.320 0.288 0.000 0.218 362 A C 2.390 179.957 177.584 -0.027 0.000 1.188 362 A CA 2.273 54.303 52.037 -0.013 0.000 0.631 362 A CB -1.367 17.669 19.000 0.060 0.000 0.822 362 A HN 0.447 nan 8.150 nan 0.000 0.447 363 S N -0.281 115.406 115.700 -0.020 0.000 2.359 363 S HA -0.079 4.564 4.470 0.288 0.000 0.224 363 S C 2.317 176.975 174.600 0.096 0.000 1.035 363 S CA 1.320 59.495 58.200 -0.043 0.000 1.018 363 S CB -0.531 62.629 63.200 -0.067 0.000 0.876 363 S HN 0.838 nan 8.310 nan 0.000 0.448 364 A N 1.503 124.337 122.820 0.023 0.000 1.933 364 A HA -0.041 4.452 4.320 0.288 0.000 0.218 364 A C 2.093 179.702 177.584 0.041 0.000 1.175 364 A CA 1.544 53.596 52.037 0.024 0.000 0.628 364 A CB -0.697 18.323 19.000 0.033 0.000 0.814 364 A HN 0.701 nan 8.150 nan 0.000 0.444 365 I N -3.534 116.963 120.570 -0.121 0.000 3.783 365 I HA 0.055 4.398 4.170 0.288 0.000 0.310 365 I C 1.928 177.980 176.117 -0.108 0.000 1.274 365 I CA 0.731 61.926 61.300 -0.175 0.000 1.294 365 I CB -0.503 37.218 38.000 -0.465 0.000 1.051 365 I HN 0.457 nan 8.210 nan 0.000 0.435 366 H N 0.292 119.310 119.070 -0.086 0.000 2.543 366 H HA -0.079 4.650 4.556 0.289 0.000 0.286 366 H C 0.051 175.229 175.328 -0.250 0.000 1.037 366 H CA 1.252 57.262 56.048 -0.063 0.000 1.250 366 H CB -0.320 29.443 29.762 0.001 0.000 1.373 366 H HN 0.413 nan 8.280 nan 0.000 0.580 367 D N 0.936 120.802 120.400 -0.890 0.000 2.620 367 D HA 0.117 4.930 4.640 0.288 0.000 0.260 367 D C -0.200 175.606 176.300 -0.823 0.000 1.367 367 D CA -0.276 53.091 54.000 -1.055 0.000 0.805 367 D CB 0.896 41.466 40.800 -0.383 0.000 1.096 367 D HN 0.111 nan 8.370 nan 0.000 0.488 368 V N 1.390 120.792 119.914 -0.853 0.000 2.655 368 V HA 0.019 4.312 4.120 0.288 0.000 0.300 368 V C 0.642 176.530 176.094 -0.343 0.000 1.044 368 V CA 0.692 62.371 62.300 -1.035 0.000 1.095 368 V CB 0.906 32.301 31.823 -0.714 0.000 0.952 368 V HN 0.331 nan 8.190 nan 0.000 0.485 369 D N 3.112 123.317 120.400 -0.325 0.000 2.945 369 D HA -0.214 4.599 4.640 0.288 0.000 0.225 369 D C 0.120 176.373 176.300 -0.079 0.000 1.158 369 D CA 1.169 55.140 54.000 -0.048 0.000 0.805 369 D CB -1.475 39.442 40.800 0.196 0.000 1.098 369 D HN 0.855 nan 8.370 nan 0.000 0.426 370 H N -0.020 118.923 119.070 -0.211 0.000 2.929 370 H HA 0.164 4.893 4.556 0.287 0.000 0.317 370 H C -1.544 173.604 175.328 -0.300 0.000 1.031 370 H CA -0.512 55.490 56.048 -0.077 0.000 1.466 370 H CB 1.292 31.032 29.762 -0.036 0.000 1.482 370 H HN 0.111 nan 8.280 nan 0.000 0.561 371 P HA 0.100 nan 4.420 nan 0.000 0.249 371 P C 0.516 177.962 177.300 0.244 0.000 1.229 371 P CA 0.983 64.162 63.100 0.131 0.000 0.788 371 P CB 0.484 32.235 31.700 0.085 0.000 1.072 372 G N -0.058 109.027 108.800 0.475 0.000 2.149 372 G HA2 -0.112 4.021 3.960 0.288 0.000 0.235 372 G HA3 -0.112 4.021 3.960 0.288 0.000 0.235 372 G C -0.046 174.973 174.900 0.197 0.000 1.018 372 G CA 0.059 45.343 45.100 0.306 0.000 0.728 372 G HN 0.565 nan 8.290 nan 0.000 0.508 373 V N -2.795 117.236 119.914 0.196 0.000 3.114 373 V HA 0.952 5.245 4.120 0.288 0.000 0.308 373 V C 0.480 176.630 176.094 0.093 0.000 1.168 373 V CA -0.154 62.133 62.300 -0.021 0.000 1.015 373 V CB 1.506 33.090 31.823 -0.397 0.000 1.050 373 V HN 1.493 nan 8.190 nan 0.000 0.433 374 S N 1.625 117.363 115.700 0.063 0.000 2.624 374 S HA 0.299 4.942 4.470 0.288 0.000 0.263 374 S C 0.769 175.404 174.600 0.058 0.000 1.287 374 S CA -0.004 58.232 58.200 0.061 0.000 0.990 374 S CB 0.583 63.783 63.200 0.000 0.000 0.950 374 S HN 0.830 nan 8.310 nan 0.000 0.561 375 N N 0.863 119.562 118.700 -0.002 0.000 2.069 375 N HA -0.148 4.765 4.740 0.288 0.000 0.191 375 N C 1.724 177.237 175.510 0.006 0.000 1.031 375 N CA 1.607 54.646 53.050 -0.018 0.000 0.852 375 N CB -0.820 37.641 38.487 -0.044 0.000 1.018 375 N HN 0.762 nan 8.380 nan 0.000 0.423 376 Q N 0.016 119.814 119.800 -0.002 0.000 2.170 376 Q HA -0.008 4.505 4.340 0.288 0.000 0.203 376 Q C 1.815 177.836 176.000 0.034 0.000 0.976 376 Q CA 0.987 56.787 55.803 -0.006 0.000 0.858 376 Q CB -0.507 28.208 28.738 -0.038 0.000 0.907 376 Q HN 0.415 nan 8.270 nan 0.000 0.433 377 F N -0.243 119.674 119.950 -0.054 0.000 2.075 377 F HA -0.176 4.524 4.527 0.288 0.000 0.297 377 F C 1.562 177.344 175.800 -0.030 0.000 1.113 377 F CA 1.405 59.384 58.000 -0.034 0.000 1.218 377 F CB -0.145 38.844 39.000 -0.019 0.000 0.984 377 F HN 0.085 nan 8.300 nan 0.000 0.472 378 L N -0.014 121.318 121.223 0.182 0.000 2.079 378 L HA -0.254 4.259 4.340 0.288 0.000 0.210 378 L C 2.410 179.248 176.870 -0.052 0.000 1.081 378 L CA 1.383 56.260 54.840 0.063 0.000 0.752 378 L CB -0.660 41.438 42.059 0.065 0.000 0.896 378 L HN 0.238 nan 8.230 nan 0.000 0.433 379 I N -0.155 120.387 120.570 -0.047 0.000 2.252 379 I HA -0.244 4.099 4.170 0.288 0.000 0.245 379 I C 1.827 177.884 176.117 -0.100 0.000 1.102 379 I CA 1.037 62.302 61.300 -0.059 0.000 1.385 379 I CB -0.327 37.648 38.000 -0.041 0.000 1.064 379 I HN 0.330 nan 8.210 nan 0.000 0.414 380 N N 0.245 118.858 118.700 -0.144 0.000 2.515 380 N HA -0.067 4.846 4.740 0.288 0.000 0.185 380 N C 1.368 176.739 175.510 -0.232 0.000 1.109 380 N CA 1.389 54.337 53.050 -0.170 0.000 0.903 380 N CB -0.214 38.167 38.487 -0.176 0.000 0.969 380 N HN 0.458 nan 8.380 nan 0.000 0.450 381 T N -2.848 111.528 114.554 -0.296 0.000 3.129 381 T HA 0.145 4.668 4.350 0.288 0.000 0.267 381 T C 0.108 174.709 174.700 -0.165 0.000 1.018 381 T CA -0.551 61.370 62.100 -0.300 0.000 0.903 381 T CB -0.007 68.543 68.868 -0.530 0.000 1.067 381 T HN -0.093 nan 8.240 nan 0.000 0.549 382 N N 2.562 121.188 118.700 -0.124 0.000 2.688 382 N HA -0.149 4.764 4.740 0.288 0.000 0.258 382 N C -0.082 175.391 175.510 -0.061 0.000 1.016 382 N CA 1.140 54.144 53.050 -0.077 0.000 0.747 382 N CB -1.638 36.810 38.487 -0.064 0.000 0.895 382 N HN 0.917 nan 8.380 nan 0.000 0.543 383 S N -1.616 114.049 115.700 -0.057 0.000 2.610 383 S HA 0.342 4.985 4.470 0.288 0.000 0.273 383 S C 1.299 175.881 174.600 -0.031 0.000 1.274 383 S CA -0.590 57.590 58.200 -0.033 0.000 1.023 383 S CB 2.410 65.603 63.200 -0.012 0.000 0.962 383 S HN 0.252 nan 8.310 nan 0.000 0.523 384 E N 1.470 121.653 120.200 -0.029 0.000 2.130 384 E HA -0.138 4.385 4.350 0.288 0.000 0.196 384 E C 1.526 178.095 176.600 -0.051 0.000 0.998 384 E CA 1.499 57.875 56.400 -0.039 0.000 0.806 384 E CB -0.452 29.227 29.700 -0.034 0.000 0.738 384 E HN 0.779 nan 8.360 nan 0.000 0.459 385 L N -0.709 120.490 121.223 -0.041 0.000 2.056 385 L HA -0.132 4.381 4.340 0.288 0.000 0.207 385 L C 2.370 179.271 176.870 0.051 0.000 1.078 385 L CA 1.105 55.938 54.840 -0.011 0.000 0.749 385 L CB -0.445 41.584 42.059 -0.051 0.000 0.901 385 L HN 0.229 nan 8.230 nan 0.000 0.433 386 A N -0.489 122.342 122.820 0.019 0.000 1.969 386 A HA -0.193 4.300 4.320 0.288 0.000 0.218 386 A C 2.132 179.724 177.584 0.012 0.000 1.169 386 A CA 1.250 53.303 52.037 0.027 0.000 0.635 386 A CB -0.504 18.493 19.000 -0.005 0.000 0.810 386 A HN 0.305 nan 8.150 nan 0.000 0.445 387 L N -0.900 120.311 121.223 -0.021 0.000 2.005 387 L HA -0.117 4.396 4.340 0.288 0.000 0.207 387 L C 2.520 179.351 176.870 -0.064 0.000 1.072 387 L CA 2.619 57.436 54.840 -0.038 0.000 0.744 387 L CB -0.588 41.443 42.059 -0.047 0.000 0.895 387 L HN 0.501 nan 8.230 nan 0.000 0.433 388 M N -1.696 117.830 119.600 -0.123 0.000 2.143 388 M HA -0.293 4.360 4.480 0.288 0.000 0.258 388 M C 0.931 177.036 176.300 -0.325 0.000 1.071 388 M CA 2.024 57.157 55.300 -0.278 0.000 1.088 388 M CB -0.229 32.107 32.600 -0.440 0.000 1.360 388 M HN 0.317 nan 8.290 nan 0.000 0.404 389 Y N -0.894 119.394 120.300 -0.020 0.000 2.626 389 Y HA 0.367 5.091 4.550 0.289 0.000 0.248 389 Y C 0.348 176.235 175.900 -0.020 0.000 1.147 389 Y CA -0.696 57.394 58.100 -0.017 0.000 1.219 389 Y CB 0.495 38.943 38.460 -0.021 0.000 1.279 389 Y HN 0.321 nan 8.280 nan 0.000 0.541 390 N N 1.140 119.904 118.700 0.106 0.000 3.327 390 N HA -0.153 4.760 4.740 0.288 0.000 0.247 390 N C -0.824 174.711 175.510 0.042 0.000 1.142 390 N CA 0.882 53.959 53.050 0.045 0.000 0.762 390 N CB -1.161 37.352 38.487 0.043 0.000 1.143 390 N HN 0.364 nan 8.380 nan 0.000 0.553 391 D N -1.830 118.596 120.400 0.044 0.000 2.978 391 D HA -0.147 4.666 4.640 0.288 0.000 0.205 391 D C -0.690 175.619 176.300 0.015 0.000 1.093 391 D CA 1.788 55.800 54.000 0.021 0.000 1.006 391 D CB -1.353 39.449 40.800 0.002 0.000 1.116 391 D HN 0.464 nan 8.370 nan 0.000 0.419 392 S N -0.407 115.311 115.700 0.030 0.000 2.474 392 S HA 0.472 5.114 4.470 0.288 0.000 0.321 392 S C 0.385 174.967 174.600 -0.030 0.000 1.080 392 S CA -0.407 57.796 58.200 0.005 0.000 1.106 392 S CB 2.057 65.266 63.200 0.016 0.000 0.984 392 S HN 0.153 nan 8.310 nan 0.000 0.464 393 S N 1.380 117.051 115.700 -0.049 0.000 3.491 393 S HA -0.139 4.504 4.470 0.288 0.000 0.371 393 S C 1.393 175.890 174.600 -0.171 0.000 0.980 393 S CA 0.401 58.550 58.200 -0.085 0.000 1.204 393 S CB -1.527 61.630 63.200 -0.071 0.000 0.915 393 S HN 0.645 nan 8.310 nan 0.000 0.482 394 V N 0.360 120.195 119.914 -0.132 0.000 2.282 394 V HA -0.251 4.042 4.120 0.288 0.000 0.249 394 V C 2.167 178.086 176.094 -0.292 0.000 1.057 394 V CA 2.507 64.717 62.300 -0.151 0.000 1.032 394 V CB -0.398 31.408 31.823 -0.029 0.000 0.645 394 V HN 0.691 nan 8.190 nan 0.000 0.447 395 L N -0.782 120.270 121.223 -0.286 0.000 2.131 395 L HA -0.113 4.400 4.340 0.288 0.000 0.206 395 L C 2.548 179.011 176.870 -0.680 0.000 1.087 395 L CA 1.156 55.704 54.840 -0.486 0.000 0.767 395 L CB -0.335 41.447 42.059 -0.462 0.000 0.917 395 L HN 0.337 nan 8.230 nan 0.000 0.441 396 E N -0.235 119.768 120.200 -0.329 0.000 2.107 396 E HA -0.146 4.377 4.350 0.288 0.000 0.191 396 E C 1.913 178.405 176.600 -0.179 0.000 0.982 396 E CA 0.672 56.999 56.400 -0.122 0.000 0.809 396 E CB -0.155 29.558 29.700 0.022 0.000 0.756 396 E HN 0.326 nan 8.360 nan 0.000 0.459 397 N N 0.232 118.724 118.700 -0.347 0.000 2.104 397 N HA -0.208 4.705 4.740 0.288 0.000 0.190 397 N C 1.802 177.065 175.510 -0.411 0.000 1.024 397 N CA 1.396 54.155 53.050 -0.485 0.000 0.853 397 N CB -0.320 37.530 38.487 -1.061 0.000 1.008 397 N HN 0.282 nan 8.380 nan 0.000 0.424 398 H N 0.800 119.532 119.070 -0.564 0.000 2.321 398 H HA -0.062 4.667 4.556 0.289 0.000 0.300 398 H C 1.875 177.126 175.328 -0.128 0.000 1.087 398 H CA 1.823 57.723 56.048 -0.246 0.000 1.319 398 H CB -0.167 29.445 29.762 -0.250 0.000 1.379 398 H HN 0.290 nan 8.280 nan 0.000 0.501 399 H N 0.012 118.996 119.070 -0.144 0.000 2.353 399 H HA -0.134 4.595 4.556 0.287 0.000 0.298 399 H C 2.671 177.925 175.328 -0.122 0.000 1.103 399 H CA 1.495 57.439 56.048 -0.174 0.000 1.293 399 H CB -0.668 29.035 29.762 -0.098 0.000 1.372 399 H HN 0.351 nan 8.280 nan 0.000 0.501 400 L N 0.076 121.351 121.223 0.088 0.000 1.989 400 L HA -0.180 4.333 4.340 0.288 0.000 0.211 400 L C 2.846 179.850 176.870 0.223 0.000 1.071 400 L CA 1.211 56.163 54.840 0.187 0.000 0.749 400 L CB -0.499 41.674 42.059 0.189 0.000 0.890 400 L HN 0.248 nan 8.230 nan 0.000 0.431 401 A N -0.744 122.132 122.820 0.092 0.000 1.902 401 A HA -0.144 4.349 4.320 0.288 0.000 0.217 401 A C 2.272 179.890 177.584 0.058 0.000 1.181 401 A CA 1.769 53.872 52.037 0.111 0.000 0.623 401 A CB -0.788 18.281 19.000 0.116 0.000 0.818 401 A HN 0.225 nan 8.150 nan 0.000 0.443 402 V N -0.192 119.658 119.914 -0.105 0.000 2.358 402 V HA -0.142 4.151 4.120 0.288 0.000 0.246 402 V C 2.777 178.826 176.094 -0.075 0.000 1.047 402 V CA 1.880 64.090 62.300 -0.151 0.000 1.035 402 V CB -1.376 30.270 31.823 -0.296 0.000 0.658 402 V HN 0.600 nan 8.190 nan 0.000 0.452 403 G N -1.022 107.756 108.800 -0.037 0.000 2.408 403 G HA2 -0.191 3.942 3.960 0.288 0.000 0.217 403 G HA3 -0.191 3.942 3.960 0.288 0.000 0.217 403 G C 1.454 176.431 174.900 0.127 0.000 1.150 403 G CA 0.528 45.608 45.100 -0.033 0.000 0.776 403 G HN 0.462 nan 8.290 nan 0.000 0.542 404 F N 0.676 120.757 119.950 0.218 0.000 2.293 404 F HA 0.174 4.867 4.527 0.277 0.000 0.297 404 F C 2.488 178.389 175.800 0.168 0.000 1.089 404 F CA 1.155 59.308 58.000 0.254 0.000 1.377 404 F CB 0.061 39.179 39.000 0.196 0.000 1.051 404 F HN 0.019 nan 8.300 nan 0.000 0.511 405 K N 1.070 121.626 120.400 0.259 0.000 2.097 405 K HA -0.112 4.381 4.320 0.288 0.000 0.206 405 K C 1.697 178.364 176.600 0.112 0.000 1.049 405 K CA 1.413 57.787 56.287 0.144 0.000 0.933 405 K CB -0.611 31.928 32.500 0.064 0.000 0.717 405 K HN 0.270 nan 8.250 nan 0.000 0.442 406 L N 0.505 121.784 121.223 0.094 0.000 2.456 406 L HA -0.044 4.469 4.340 0.288 0.000 0.224 406 L C 1.791 178.810 176.870 0.248 0.000 1.148 406 L CA 0.334 55.212 54.840 0.062 0.000 0.825 406 L CB -0.249 41.736 42.059 -0.124 0.000 0.937 406 L HN 0.172 nan 8.230 nan 0.000 0.450 407 L N -0.797 120.607 121.223 0.303 0.000 2.275 407 L HA -0.172 4.341 4.340 0.288 0.000 0.215 407 L C 2.074 179.023 176.870 0.132 0.000 1.119 407 L CA 0.925 55.885 54.840 0.199 0.000 0.790 407 L CB -0.234 41.903 42.059 0.130 0.000 0.919 407 L HN 0.358 nan 8.230 nan 0.000 0.443 408 Q N -0.453 119.423 119.800 0.126 0.000 2.403 408 Q HA 0.021 4.534 4.340 0.288 0.000 0.203 408 Q C 0.134 176.176 176.000 0.071 0.000 0.932 408 Q CA 0.019 55.876 55.803 0.089 0.000 0.945 408 Q CB 0.410 29.199 28.738 0.084 0.000 1.045 408 Q HN 0.439 nan 8.270 nan 0.000 0.511 409 E N 0.851 121.096 120.200 0.076 0.000 2.345 409 E HA 0.068 4.591 4.350 0.288 0.000 0.259 409 E C -0.593 176.039 176.600 0.053 0.000 1.117 409 E CA -0.345 56.090 56.400 0.059 0.000 0.913 409 E CB 0.681 30.414 29.700 0.055 0.000 1.057 409 E HN -0.007 nan 8.360 nan 0.000 0.432 410 E N 1.667 121.892 120.200 0.042 0.000 2.366 410 E HA -0.121 4.402 4.350 0.288 0.000 0.266 410 E C -0.340 176.280 176.600 0.034 0.000 1.015 410 E CA 0.552 56.972 56.400 0.034 0.000 0.906 410 E CB -0.018 29.699 29.700 0.027 0.000 0.979 410 E HN 0.603 nan 8.360 nan 0.000 0.443 411 N N 3.038 121.756 118.700 0.029 0.000 2.725 411 N HA -0.257 4.656 4.740 0.288 0.000 0.249 411 N C -0.516 175.014 175.510 0.033 0.000 1.103 411 N CA 0.490 53.555 53.050 0.024 0.000 0.707 411 N CB -1.130 37.369 38.487 0.020 0.000 1.043 411 N HN 0.519 nan 8.380 nan 0.000 0.553 412 C N -0.502 118.827 119.300 0.048 0.000 3.336 412 C HA 0.156 4.789 4.460 0.288 0.000 0.291 412 C C 0.604 175.597 174.990 0.006 0.000 1.363 412 C CA -0.314 58.762 59.018 0.097 0.000 1.737 412 C CB -0.405 27.442 27.740 0.179 0.000 2.274 412 C HN 0.419 nan 8.230 nan 0.000 0.663 413 D N 1.901 122.276 120.400 -0.043 0.000 2.517 413 D HA 0.141 4.954 4.640 0.288 0.000 0.220 413 D C 1.338 177.508 176.300 -0.217 0.000 1.158 413 D CA -0.205 53.725 54.000 -0.116 0.000 0.992 413 D CB -0.173 40.614 40.800 -0.022 0.000 1.058 413 D HN 0.595 nan 8.370 nan 0.000 0.516 414 I N -1.413 118.868 120.570 -0.482 0.000 2.850 414 I HA -0.052 4.290 4.170 0.288 0.000 0.266 414 I C 0.389 176.215 176.117 -0.485 0.000 1.257 414 I CA 0.705 61.679 61.300 -0.544 0.000 1.465 414 I CB -0.345 37.194 38.000 -0.768 0.000 1.091 414 I HN 0.016 nan 8.210 nan 0.000 0.467 415 F N 1.961 121.807 119.950 -0.173 0.000 2.647 415 F HA 0.194 4.906 4.527 0.309 0.000 0.300 415 F C 2.254 178.019 175.800 -0.058 0.000 1.106 415 F CA -0.656 57.258 58.000 -0.144 0.000 1.313 415 F CB -0.657 38.226 39.000 -0.195 0.000 1.007 415 F HN 0.238 nan 8.300 nan 0.000 0.536 416 Q N -0.112 119.736 119.800 0.080 0.000 2.170 416 Q HA -0.157 4.356 4.340 0.288 0.000 0.203 416 Q C 0.588 176.639 176.000 0.085 0.000 0.976 416 Q CA 1.718 57.562 55.803 0.069 0.000 0.858 416 Q CB -0.309 28.451 28.738 0.035 0.000 0.907 416 Q HN 0.180 nan 8.270 nan 0.000 0.433 417 N N 0.063 118.828 118.700 0.108 0.000 2.235 417 N HA 0.189 5.102 4.740 0.288 0.000 0.209 417 N C -0.811 174.788 175.510 0.147 0.000 1.122 417 N CA -0.062 53.056 53.050 0.113 0.000 0.845 417 N CB 0.482 39.034 38.487 0.108 0.000 1.004 417 N HN 0.132 nan 8.380 nan 0.000 0.499 418 L N 1.054 122.370 121.223 0.154 0.000 2.418 418 L HA 0.177 4.690 4.340 0.288 0.000 0.265 418 L C 1.434 178.354 176.870 0.084 0.000 1.143 418 L CA -0.081 54.844 54.840 0.141 0.000 0.809 418 L CB 0.653 42.752 42.059 0.066 0.000 1.124 418 L HN 0.106 nan 8.230 nan 0.000 0.456 419 T N -1.293 113.305 114.554 0.073 0.000 2.766 419 T HA 0.124 4.647 4.350 0.288 0.000 0.295 419 T C 1.142 175.852 174.700 0.018 0.000 1.024 419 T CA -0.523 61.603 62.100 0.044 0.000 1.018 419 T CB 0.656 69.548 68.868 0.041 0.000 1.002 419 T HN 0.467 nan 8.240 nan 0.000 0.532 420 K N 0.776 121.182 120.400 0.010 0.000 2.057 420 K HA -0.078 4.415 4.320 0.288 0.000 0.207 420 K C 2.162 178.751 176.600 -0.019 0.000 1.049 420 K CA 1.556 57.840 56.287 -0.005 0.000 0.931 420 K CB -0.396 32.102 32.500 -0.004 0.000 0.714 420 K HN 0.672 nan 8.250 nan 0.000 0.440 421 K N 0.488 120.881 120.400 -0.011 0.000 2.002 421 K HA -0.148 4.345 4.320 0.288 0.000 0.209 421 K C 2.357 178.942 176.600 -0.024 0.000 1.048 421 K CA 1.575 57.852 56.287 -0.017 0.000 0.930 421 K CB -0.088 32.408 32.500 -0.006 0.000 0.714 421 K HN 0.209 nan 8.250 nan 0.000 0.438 422 Q N 0.187 119.982 119.800 -0.009 0.000 2.112 422 Q HA -0.198 4.315 4.340 0.288 0.000 0.206 422 Q C 2.206 178.143 176.000 -0.103 0.000 0.987 422 Q CA 1.516 57.306 55.803 -0.023 0.000 0.858 422 Q CB -0.096 28.660 28.738 0.029 0.000 0.905 422 Q HN 0.230 nan 8.270 nan 0.000 0.420 423 R N 0.223 120.660 120.500 -0.106 0.000 2.092 423 R HA -0.126 4.387 4.340 0.288 0.000 0.231 423 R C 2.224 178.435 176.300 -0.149 0.000 1.119 423 R CA 1.269 57.267 56.100 -0.169 0.000 0.970 423 R CB 0.036 30.279 30.300 -0.094 0.000 0.864 423 R HN 0.385 nan 8.270 nan 0.000 0.440 424 Q N -0.735 119.006 119.800 -0.098 0.000 2.123 424 Q HA -0.085 4.428 4.340 0.288 0.000 0.199 424 Q C 2.135 178.086 176.000 -0.082 0.000 0.966 424 Q CA 1.417 57.166 55.803 -0.089 0.000 0.845 424 Q CB -0.003 28.693 28.738 -0.070 0.000 0.907 424 Q HN 0.156 nan 8.270 nan 0.000 0.439 425 S N 1.017 116.674 115.700 -0.072 0.000 2.348 425 S HA -0.148 4.495 4.470 0.288 0.000 0.221 425 S C 1.923 176.507 174.600 -0.027 0.000 1.033 425 S CA 0.948 59.123 58.200 -0.042 0.000 1.010 425 S CB -0.262 62.926 63.200 -0.020 0.000 0.891 425 S HN 0.401 nan 8.310 nan 0.000 0.442 426 L N 1.634 122.798 121.223 -0.098 0.000 2.012 426 L HA -0.090 4.422 4.340 0.288 0.000 0.210 426 L C 2.668 179.522 176.870 -0.027 0.000 1.073 426 L CA 2.144 56.903 54.840 -0.135 0.000 0.748 426 L CB -0.492 41.327 42.059 -0.400 0.000 0.891 426 L HN 0.351 nan 8.230 nan 0.000 0.431 427 R N -0.141 120.330 120.500 -0.048 0.000 2.091 427 R HA -0.238 4.275 4.340 0.288 0.000 0.238 427 R C 2.482 178.797 176.300 0.024 0.000 1.136 427 R CA 1.952 58.054 56.100 0.004 0.000 0.959 427 R CB -0.305 29.872 30.300 -0.203 0.000 0.856 427 R HN 0.339 nan 8.270 nan 0.000 0.437 428 K N 0.191 120.593 120.400 0.003 0.000 2.026 428 K HA -0.159 4.334 4.320 0.288 0.000 0.208 428 K C 2.121 178.796 176.600 0.125 0.000 1.048 428 K CA 1.907 58.218 56.287 0.040 0.000 0.929 428 K CB -0.070 32.437 32.500 0.012 0.000 0.713 428 K HN 0.266 nan 8.250 nan 0.000 0.439 429 M N 0.346 120.037 119.600 0.152 0.000 2.132 429 M HA -0.154 4.499 4.480 0.288 0.000 0.263 429 M C 2.209 178.598 176.300 0.148 0.000 1.065 429 M CA 1.140 56.541 55.300 0.168 0.000 1.122 429 M CB -0.125 32.562 32.600 0.145 0.000 1.365 429 M HN -0.031 nan 8.290 nan 0.000 0.411 430 V N 0.770 120.803 119.914 0.197 0.000 2.343 430 V HA -0.256 4.037 4.120 0.288 0.000 0.247 430 V C 2.189 178.429 176.094 0.243 0.000 1.051 430 V CA 1.709 64.169 62.300 0.267 0.000 1.036 430 V CB -0.516 31.591 31.823 0.473 0.000 0.654 430 V HN 0.404 nan 8.190 nan 0.000 0.451 431 I N 0.061 120.769 120.570 0.230 0.000 2.179 431 I HA -0.230 4.113 4.170 0.288 0.000 0.242 431 I C 2.295 178.479 176.117 0.112 0.000 1.088 431 I CA 1.615 63.012 61.300 0.162 0.000 1.357 431 I CB -0.536 37.517 38.000 0.088 0.000 1.051 431 I HN 0.293 nan 8.210 nan 0.000 0.409 432 D N 0.931 121.394 120.400 0.106 0.000 2.149 432 D HA -0.168 4.645 4.640 0.288 0.000 0.198 432 D C 2.220 178.558 176.300 0.062 0.000 0.990 432 D CA 1.481 55.531 54.000 0.083 0.000 0.839 432 D CB -0.200 40.660 40.800 0.101 0.000 0.948 432 D HN 0.361 nan 8.370 nan 0.000 0.460 433 I N 0.135 120.747 120.570 0.070 0.000 2.233 433 I HA -0.195 4.148 4.170 0.288 0.000 0.243 433 I C 2.414 178.570 176.117 0.064 0.000 1.093 433 I CA 0.536 61.865 61.300 0.049 0.000 1.380 433 I CB -0.100 37.923 38.000 0.038 0.000 1.067 433 I HN -0.128 nan 8.210 nan 0.000 0.413 434 V N 0.981 120.955 119.914 0.099 0.000 2.427 434 V HA -0.227 4.066 4.120 0.288 0.000 0.248 434 V C 2.331 178.495 176.094 0.116 0.000 1.051 434 V CA 1.488 63.867 62.300 0.130 0.000 1.048 434 V CB -0.465 31.453 31.823 0.157 0.000 0.666 434 V HN 0.368 nan 8.190 nan 0.000 0.456 435 L N 0.293 121.564 121.223 0.080 0.000 2.201 435 L HA -0.090 4.423 4.340 0.288 0.000 0.212 435 L C 2.496 179.386 176.870 0.033 0.000 1.105 435 L CA 1.237 56.105 54.840 0.047 0.000 0.775 435 L CB -0.633 41.443 42.059 0.029 0.000 0.913 435 L HN 0.361 nan 8.230 nan 0.000 0.440 436 A N -0.366 122.470 122.820 0.026 0.000 2.239 436 A HA -0.106 4.387 4.320 0.288 0.000 0.209 436 A C 2.175 179.746 177.584 -0.021 0.000 1.171 436 A CA 1.462 53.488 52.037 -0.017 0.000 0.768 436 A CB -0.689 18.294 19.000 -0.027 0.000 0.790 436 A HN 0.497 nan 8.150 nan 0.000 0.478 437 T N -2.849 111.749 114.554 0.073 0.000 3.107 437 T HA 0.042 4.565 4.350 0.288 0.000 0.249 437 T C 0.453 175.264 174.700 0.186 0.000 1.096 437 T CA 0.298 62.502 62.100 0.173 0.000 1.012 437 T CB -0.341 68.682 68.868 0.259 0.000 0.977 437 T HN 0.275 nan 8.240 nan 0.000 0.527 438 D N 1.681 122.143 120.400 0.104 0.000 2.389 438 D HA 0.029 4.842 4.640 0.288 0.000 0.263 438 D C 1.247 177.596 176.300 0.082 0.000 1.255 438 D CA -0.270 53.778 54.000 0.079 0.000 0.914 438 D CB 0.668 41.485 40.800 0.028 0.000 1.116 438 D HN 0.003 nan 8.370 nan 0.000 0.502 439 M N 2.698 122.365 119.600 0.112 0.000 2.267 439 M HA -0.167 4.486 4.480 0.288 0.000 0.263 439 M C 2.032 178.408 176.300 0.127 0.000 1.063 439 M CA 0.943 56.340 55.300 0.163 0.000 1.090 439 M CB -1.251 31.343 32.600 -0.010 0.000 1.392 439 M HN 0.533 nan 8.290 nan 0.000 0.422 440 S N -0.369 115.347 115.700 0.027 0.000 2.481 440 S HA -0.056 4.587 4.470 0.288 0.000 0.231 440 S C 1.518 176.161 174.600 0.072 0.000 0.996 440 S CA 0.572 58.785 58.200 0.022 0.000 0.942 440 S CB -0.174 63.011 63.200 -0.026 0.000 0.768 440 S HN 0.313 nan 8.310 nan 0.000 0.520 441 K N 0.891 121.326 120.400 0.057 0.000 2.487 441 K HA 0.090 4.583 4.320 0.288 0.000 0.192 441 K C 1.440 178.056 176.600 0.028 0.000 1.027 441 K CA 0.641 56.940 56.287 0.021 0.000 1.054 441 K CB -0.656 31.823 32.500 -0.034 0.000 0.824 441 K HN 0.724 nan 8.250 nan 0.000 0.510 442 H N 1.474 120.575 119.070 0.053 0.000 2.319 442 H HA -0.079 4.650 4.556 0.289 0.000 0.297 442 H C 1.769 177.157 175.328 0.100 0.000 1.097 442 H CA 1.994 58.110 56.048 0.113 0.000 1.285 442 H CB 0.194 30.199 29.762 0.406 0.000 1.368 442 H HN -0.072 nan 8.280 nan 0.000 0.495 443 M N 0.280 119.906 119.600 0.043 0.000 2.175 443 M HA -0.120 4.533 4.480 0.288 0.000 0.264 443 M C 1.748 178.009 176.300 -0.065 0.000 1.063 443 M CA 0.955 56.240 55.300 -0.025 0.000 1.119 443 M CB -0.749 31.915 32.600 0.106 0.000 1.377 443 M HN 0.383 nan 8.290 nan 0.000 0.415 444 N N 0.755 119.432 118.700 -0.038 0.000 2.080 444 N HA -0.107 4.806 4.740 0.288 0.000 0.189 444 N C 1.756 177.224 175.510 -0.069 0.000 1.036 444 N CA 0.997 54.024 53.050 -0.038 0.000 0.846 444 N CB -0.622 37.852 38.487 -0.022 0.000 1.015 444 N HN 0.142 nan 8.380 nan 0.000 0.423 445 L N 0.986 122.145 121.223 -0.107 0.000 2.013 445 L HA -0.112 4.401 4.340 0.288 0.000 0.212 445 L C 2.149 178.956 176.870 -0.105 0.000 1.073 445 L CA 1.143 55.915 54.840 -0.114 0.000 0.753 445 L CB -1.095 40.853 42.059 -0.183 0.000 0.890 445 L HN 0.169 nan 8.230 nan 0.000 0.432 446 L N -0.669 120.445 121.223 -0.181 0.000 2.083 446 L HA -0.128 4.385 4.340 0.288 0.000 0.209 446 L C 2.478 179.302 176.870 -0.076 0.000 1.083 446 L CA 2.041 56.785 54.840 -0.160 0.000 0.752 446 L CB -1.057 40.837 42.059 -0.275 0.000 0.899 446 L HN 0.245 nan 8.230 nan 0.000 0.433 447 A N -0.891 121.891 122.820 -0.064 0.000 1.902 447 A HA -0.205 4.288 4.320 0.288 0.000 0.217 447 A C 1.984 179.553 177.584 -0.024 0.000 1.181 447 A CA 1.822 53.840 52.037 -0.031 0.000 0.623 447 A CB -0.773 18.215 19.000 -0.021 0.000 0.818 447 A HN 0.499 nan 8.150 nan 0.000 0.443 448 D N -0.476 119.907 120.400 -0.028 0.000 2.117 448 D HA -0.117 4.696 4.640 0.288 0.000 0.197 448 D C 1.814 178.105 176.300 -0.014 0.000 0.987 448 D CA 1.128 55.117 54.000 -0.018 0.000 0.829 448 D CB -0.428 40.361 40.800 -0.017 0.000 0.961 448 D HN 0.321 nan 8.370 nan 0.000 0.460 449 L N 1.155 122.372 121.223 -0.011 0.000 2.046 449 L HA -0.136 4.377 4.340 0.288 0.000 0.208 449 L C 1.884 178.745 176.870 -0.014 0.000 1.077 449 L CA 1.743 56.585 54.840 0.003 0.000 0.747 449 L CB -0.272 41.805 42.059 0.030 0.000 0.896 449 L HN -0.126 nan 8.230 nan 0.000 0.432 450 K N -1.396 118.994 120.400 -0.017 0.000 2.063 450 K HA -0.149 4.344 4.320 0.288 0.000 0.208 450 K C 1.900 178.487 176.600 -0.022 0.000 1.048 450 K CA 1.917 58.192 56.287 -0.019 0.000 0.928 450 K CB -0.391 32.102 32.500 -0.012 0.000 0.713 450 K HN 0.358 nan 8.250 nan 0.000 0.442 451 T N 1.183 115.725 114.554 -0.019 0.000 2.788 451 T HA -0.147 4.375 4.350 0.288 0.000 0.268 451 T C 1.730 176.414 174.700 -0.027 0.000 1.044 451 T CA 1.218 63.306 62.100 -0.020 0.000 1.139 451 T CB -0.101 68.758 68.868 -0.015 0.000 0.867 451 T HN 0.144 nan 8.240 nan 0.000 0.454 452 M N 0.488 120.071 119.600 -0.029 0.000 2.229 452 M HA -0.030 4.623 4.480 0.288 0.000 0.264 452 M C 1.984 178.249 176.300 -0.058 0.000 1.063 452 M CA 1.076 56.352 55.300 -0.040 0.000 1.114 452 M CB -0.122 32.455 32.600 -0.038 0.000 1.387 452 M HN 0.049 nan 8.290 nan 0.000 0.420 453 V N -0.511 119.368 119.914 -0.059 0.000 2.407 453 V HA -0.181 4.112 4.120 0.288 0.000 0.245 453 V C 1.970 178.029 176.094 -0.058 0.000 1.041 453 V CA 1.647 63.905 62.300 -0.071 0.000 1.040 453 V CB -0.601 31.180 31.823 -0.070 0.000 0.671 453 V HN 0.447 nan 8.190 nan 0.000 0.455 454 E N 0.459 120.632 120.200 -0.044 0.000 2.153 454 E HA -0.184 4.339 4.350 0.288 0.000 0.194 454 E C 1.865 178.443 176.600 -0.037 0.000 0.988 454 E CA 1.792 58.170 56.400 -0.037 0.000 0.811 454 E CB -0.108 29.575 29.700 -0.027 0.000 0.746 454 E HN 0.755 nan 8.360 nan 0.000 0.466 455 T N -1.536 112.995 114.554 -0.038 0.000 3.176 455 T HA 0.150 4.673 4.350 0.288 0.000 0.263 455 T C 0.338 175.011 174.700 -0.044 0.000 1.021 455 T CA -0.500 61.578 62.100 -0.036 0.000 0.905 455 T CB 0.117 68.967 68.868 -0.030 0.000 1.057 455 T HN -0.131 nan 8.240 nan 0.000 0.558 456 K N 1.954 122.321 120.400 -0.054 0.000 2.472 456 K HA 0.128 4.621 4.320 0.288 0.000 0.280 456 K C -0.503 176.062 176.600 -0.058 0.000 1.028 456 K CA 0.258 56.507 56.287 -0.065 0.000 1.045 456 K CB 0.349 32.803 32.500 -0.077 0.000 0.902 456 K HN 0.280 nan 8.250 nan 0.000 0.478 457 K N 2.806 123.170 120.400 -0.060 0.000 2.259 457 K HA 0.382 4.875 4.320 0.288 0.000 0.252 457 K C -1.070 175.494 176.600 -0.061 0.000 0.936 457 K CA -0.945 55.310 56.287 -0.054 0.000 0.810 457 K CB 2.015 34.486 32.500 -0.048 0.000 1.143 457 K HN 0.456 nan 8.250 nan 0.000 0.427 458 V N -1.338 118.543 119.914 -0.054 0.000 2.962 458 V HA 0.572 4.865 4.120 0.288 0.000 0.313 458 V C 0.147 176.213 176.094 -0.047 0.000 1.099 458 V CA -0.930 61.337 62.300 -0.055 0.000 0.971 458 V CB 1.417 33.210 31.823 -0.051 0.000 1.028 458 V HN 0.936 nan 8.190 nan 0.000 0.430 459 T N 0.460 114.985 114.554 -0.048 0.000 2.701 459 T HA 0.179 4.701 4.350 0.288 0.000 0.303 459 T C 1.425 176.105 174.700 -0.033 0.000 1.030 459 T CA 0.430 62.507 62.100 -0.040 0.000 1.010 459 T CB 0.562 69.406 68.868 -0.041 0.000 1.007 459 T HN 1.655 nan 8.240 nan 0.000 0.532 460 S N -0.142 115.541 115.700 -0.028 0.000 2.447 460 S HA -0.091 4.552 4.470 0.288 0.000 0.233 460 S C 2.026 176.613 174.600 -0.023 0.000 1.006 460 S CA 0.693 58.879 58.200 -0.024 0.000 0.957 460 S CB -0.885 62.302 63.200 -0.020 0.000 0.773 460 S HN 0.968 nan 8.310 nan 0.000 0.507 461 S N 0.455 116.139 115.700 -0.025 0.000 2.593 461 S HA 0.452 5.095 4.470 0.288 0.000 0.217 461 S C 1.484 176.067 174.600 -0.027 0.000 0.966 461 S CA 0.344 58.530 58.200 -0.024 0.000 0.914 461 S CB -0.437 62.748 63.200 -0.024 0.000 0.776 461 S HN 1.418 nan 8.310 nan 0.000 0.523 462 G N 0.181 108.962 108.800 -0.031 0.000 2.131 462 G HA2 -0.195 3.938 3.960 0.288 0.000 0.223 462 G HA3 -0.195 3.938 3.960 0.288 0.000 0.223 462 G C -0.096 174.777 174.900 -0.045 0.000 0.990 462 G CA -0.078 45.003 45.100 -0.033 0.000 0.671 462 G HN 0.603 nan 8.290 nan 0.000 0.521 463 V N 1.297 121.180 119.914 -0.051 0.000 2.509 463 V HA 0.571 4.864 4.120 0.288 0.000 0.284 463 V C 1.079 177.125 176.094 -0.080 0.000 1.047 463 V CA -0.968 61.294 62.300 -0.064 0.000 0.952 463 V CB 1.583 33.370 31.823 -0.060 0.000 0.988 463 V HN 0.360 nan 8.190 nan 0.000 0.469 464 L N 4.851 126.014 121.223 -0.101 0.000 2.525 464 L HA 0.098 4.611 4.340 0.288 0.000 0.278 464 L C -0.233 176.562 176.870 -0.126 0.000 1.218 464 L CA 0.531 55.299 54.840 -0.120 0.000 0.878 464 L CB 0.241 42.211 42.059 -0.148 0.000 1.127 464 L HN 0.446 nan 8.230 nan 0.000 0.492 465 L N 6.256 127.413 121.223 -0.110 0.000 2.295 465 L HA 0.430 4.943 4.340 0.288 0.000 0.281 465 L C -0.721 176.086 176.870 -0.105 0.000 1.018 465 L CA 0.217 54.996 54.840 -0.101 0.000 0.841 465 L CB 0.822 42.838 42.059 -0.072 0.000 1.218 465 L HN 0.402 nan 8.230 nan 0.000 0.424 466 L N 4.219 125.363 121.223 -0.131 0.000 2.366 466 L HA 0.386 4.899 4.340 0.288 0.000 0.266 466 L C 0.152 176.971 176.870 -0.085 0.000 1.010 466 L CA -0.411 54.359 54.840 -0.115 0.000 0.879 466 L CB 1.381 43.340 42.059 -0.166 0.000 1.228 466 L HN 0.522 nan 8.230 nan 0.000 0.439 467 D N 0.883 121.253 120.400 -0.049 0.000 2.363 467 D HA 0.013 4.826 4.640 0.288 0.000 0.214 467 D C 0.041 176.343 176.300 0.003 0.000 1.093 467 D CA -0.081 53.904 54.000 -0.026 0.000 0.837 467 D CB 0.211 40.997 40.800 -0.024 0.000 0.948 467 D HN 0.575 nan 8.370 nan 0.000 0.507 468 N N -1.711 116.995 118.700 0.011 0.000 2.357 468 N HA 0.139 5.052 4.740 0.288 0.000 0.284 468 N C 0.081 175.638 175.510 0.079 0.000 1.236 468 N CA -1.027 52.056 53.050 0.054 0.000 0.774 468 N CB 0.754 39.271 38.487 0.050 0.000 1.534 468 N HN -0.180 nan 8.380 nan 0.000 0.478 469 Y N 1.033 121.345 120.300 0.020 0.000 2.181 469 Y HA -0.121 4.469 4.550 0.066 0.000 0.288 469 Y C 2.358 178.283 175.900 0.043 0.000 1.146 469 Y CA 2.222 60.343 58.100 0.036 0.000 1.164 469 Y CB -0.321 38.157 38.460 0.029 0.000 0.982 469 Y HN 0.677 nan 8.280 nan 0.000 0.515 470 S N -0.221 115.533 115.700 0.088 0.000 2.399 470 S HA -0.189 4.454 4.470 0.288 0.000 0.231 470 S C 1.574 176.137 174.600 -0.063 0.000 1.022 470 S CA 1.872 60.079 58.200 0.011 0.000 0.983 470 S CB -0.507 62.743 63.200 0.083 0.000 0.803 470 S HN 0.625 nan 8.310 nan 0.000 0.480 471 D N 0.689 121.067 120.400 -0.038 0.000 2.117 471 D HA 0.015 4.828 4.640 0.288 0.000 0.198 471 D C 2.348 178.627 176.300 -0.034 0.000 0.982 471 D CA 1.027 55.007 54.000 -0.033 0.000 0.828 471 D CB -0.124 40.661 40.800 -0.025 0.000 0.967 471 D HN 0.414 nan 8.370 nan 0.000 0.464 472 R N -0.201 120.265 120.500 -0.056 0.000 2.093 472 R HA 0.056 4.569 4.340 0.288 0.000 0.224 472 R C 2.101 178.415 176.300 0.024 0.000 1.101 472 R CA 0.359 56.488 56.100 0.048 0.000 0.979 472 R CB -0.238 30.105 30.300 0.071 0.000 0.877 472 R HN 0.108 nan 8.270 nan 0.000 0.441 473 I N 1.509 121.921 120.570 -0.263 0.000 2.394 473 I HA -0.223 4.120 4.170 0.288 0.000 0.251 473 I C 1.930 177.981 176.117 -0.111 0.000 1.136 473 I CA 1.553 62.684 61.300 -0.282 0.000 1.425 473 I CB -0.112 37.552 38.000 -0.561 0.000 1.079 473 I HN 0.166 nan 8.210 nan 0.000 0.425 474 Q N -0.747 119.007 119.800 -0.076 0.000 2.079 474 Q HA -0.144 4.369 4.340 0.288 0.000 0.200 474 Q C 2.306 178.333 176.000 0.045 0.000 0.974 474 Q CA 1.782 57.576 55.803 -0.014 0.000 0.840 474 Q CB -0.125 28.607 28.738 -0.011 0.000 0.898 474 Q HN 0.394 nan 8.270 nan 0.000 0.430 475 V N 1.069 121.039 119.914 0.093 0.000 2.407 475 V HA -0.249 4.044 4.120 0.288 0.000 0.248 475 V C 2.073 178.286 176.094 0.199 0.000 1.055 475 V CA 1.495 63.919 62.300 0.206 0.000 1.049 475 V CB -0.360 31.633 31.823 0.283 0.000 0.662 475 V HN 0.342 nan 8.190 nan 0.000 0.455 476 L N -0.984 120.281 121.223 0.070 0.000 2.240 476 L HA -0.120 4.393 4.340 0.288 0.000 0.211 476 L C 2.564 179.408 176.870 -0.044 0.000 1.106 476 L CA 1.036 55.839 54.840 -0.061 0.000 0.793 476 L CB -0.469 41.487 42.059 -0.172 0.000 0.927 476 L HN 0.334 nan 8.230 nan 0.000 0.446 477 Q N -0.079 119.711 119.800 -0.017 0.000 2.050 477 Q HA -0.167 4.346 4.340 0.288 0.000 0.202 477 Q C 1.963 177.962 176.000 -0.001 0.000 0.980 477 Q CA 1.366 57.161 55.803 -0.013 0.000 0.840 477 Q CB -0.079 28.650 28.738 -0.015 0.000 0.898 477 Q HN 0.489 nan 8.270 nan 0.000 0.424 478 N N 0.340 119.055 118.700 0.025 0.000 2.244 478 N HA -0.123 4.790 4.740 0.288 0.000 0.183 478 N C 1.734 177.132 175.510 -0.186 0.000 1.016 478 N CA 0.905 53.969 53.050 0.023 0.000 0.866 478 N CB -0.086 38.474 38.487 0.122 0.000 0.980 478 N HN 0.295 nan 8.380 nan 0.000 0.430 479 M N 0.804 120.269 119.600 -0.225 0.000 2.067 479 M HA -0.114 4.539 4.480 0.288 0.000 0.260 479 M C 1.737 177.814 176.300 -0.373 0.000 1.069 479 M CA 1.419 56.387 55.300 -0.554 0.000 1.117 479 M CB 0.018 32.478 32.600 -0.233 0.000 1.334 479 M HN -0.164 nan 8.290 nan 0.000 0.407 480 V N -0.045 119.757 119.914 -0.187 0.000 2.626 480 V HA -0.247 4.046 4.120 0.288 0.000 0.252 480 V C 2.313 178.352 176.094 -0.091 0.000 1.067 480 V CA 2.086 64.301 62.300 -0.142 0.000 1.081 480 V CB -1.252 30.506 31.823 -0.109 0.000 0.686 480 V HN 0.613 nan 8.190 nan 0.000 0.468 481 H N -0.594 118.378 119.070 -0.163 0.000 2.363 481 H HA -0.124 4.605 4.556 0.287 0.000 0.301 481 H C 2.238 177.490 175.328 -0.126 0.000 1.074 481 H CA 2.019 58.015 56.048 -0.087 0.000 1.354 481 H CB -0.509 29.227 29.762 -0.043 0.000 1.397 481 H HN 0.393 nan 8.280 nan 0.000 0.516 482 C N 0.550 119.601 119.300 -0.415 0.000 2.432 482 C HA -0.053 4.580 4.460 0.288 0.000 0.277 482 C C 3.103 178.050 174.990 -0.071 0.000 1.249 482 C CA 1.114 59.758 59.018 -0.625 0.000 1.725 482 C CB -1.364 25.503 27.740 -1.456 0.000 2.028 482 C HN 0.773 nan 8.230 nan 0.000 0.477 483 A N 0.134 122.903 122.820 -0.085 0.000 1.978 483 A HA -0.262 4.231 4.320 0.288 0.000 0.220 483 A C 1.847 179.420 177.584 -0.017 0.000 1.170 483 A CA 2.426 54.482 52.037 0.032 0.000 0.636 483 A CB -0.582 18.378 19.000 -0.066 0.000 0.810 483 A HN 0.588 nan 8.150 nan 0.000 0.448 484 D N -0.674 119.706 120.400 -0.033 0.000 2.194 484 D HA 0.022 4.835 4.640 0.288 0.000 0.204 484 D C 1.002 177.391 176.300 0.148 0.000 0.964 484 D CA 0.679 54.717 54.000 0.063 0.000 0.846 484 D CB -0.041 40.825 40.800 0.111 0.000 0.962 484 D HN 0.385 nan 8.370 nan 0.000 0.490 485 L N 0.682 121.959 121.223 0.090 0.000 3.073 485 L HA 0.225 4.738 4.340 0.288 0.000 0.242 485 L C 1.206 178.244 176.870 0.280 0.000 1.317 485 L CA -0.075 54.868 54.840 0.172 0.000 1.081 485 L CB 0.323 42.402 42.059 0.034 0.000 1.456 485 L HN -0.018 nan 8.230 nan 0.000 0.525 486 S N -3.155 112.666 115.700 0.202 0.000 2.517 486 S HA -0.007 4.636 4.470 0.288 0.000 0.214 486 S C 1.246 175.802 174.600 -0.075 0.000 0.991 486 S CA -0.110 58.185 58.200 0.159 0.000 0.906 486 S CB -0.160 63.154 63.200 0.190 0.000 0.789 486 S HN 0.500 nan 8.310 nan 0.000 0.513 487 N N 3.085 121.738 118.700 -0.079 0.000 2.094 487 N HA -0.059 4.854 4.740 0.288 0.000 0.191 487 N C -1.324 174.008 175.510 -0.298 0.000 1.023 487 N CA 1.543 54.549 53.050 -0.074 0.000 0.857 487 N CB -0.872 37.665 38.487 0.082 0.000 1.013 487 N HN 0.422 nan 8.380 nan 0.000 0.426 488 P HA -0.065 nan 4.420 nan 0.000 0.230 488 P C 0.867 177.813 177.300 -0.589 0.000 1.158 488 P CA 1.170 63.565 63.100 -1.176 0.000 0.769 488 P CB -0.014 31.285 31.700 -0.668 0.000 0.807 489 T N -5.275 109.060 114.554 -0.364 0.000 3.086 489 T HA 0.173 4.696 4.350 0.288 0.000 0.250 489 T C 0.775 175.488 174.700 0.023 0.000 1.074 489 T CA -0.132 61.830 62.100 -0.230 0.000 0.988 489 T CB -0.229 68.365 68.868 -0.456 0.000 0.988 489 T HN -0.184 nan 8.240 nan 0.000 0.530 490 K N 2.253 122.632 120.400 -0.034 0.000 2.095 490 K HA 0.487 4.980 4.320 0.288 0.000 0.252 490 K C -2.830 173.820 176.600 0.083 0.000 0.977 490 K CA -2.900 53.395 56.287 0.013 0.000 0.900 490 K CB 0.631 33.132 32.500 0.002 0.000 1.060 490 K HN 0.019 nan 8.250 nan 0.000 0.449 491 P HA -0.113 nan 4.420 nan 0.000 0.264 491 P C 0.906 178.264 177.300 0.097 0.000 1.173 491 P CA -0.010 63.138 63.100 0.080 0.000 0.761 491 P CB 0.368 32.114 31.700 0.077 0.000 0.794 492 L N 3.467 124.711 121.223 0.035 0.000 2.127 492 L HA -0.228 4.285 4.340 0.288 0.000 0.211 492 L C 2.161 178.981 176.870 -0.084 0.000 1.089 492 L CA 1.880 56.702 54.840 -0.029 0.000 0.757 492 L CB -1.161 40.742 42.059 -0.259 0.000 0.899 492 L HN 0.437 nan 8.230 nan 0.000 0.434 493 Q N -0.639 119.113 119.800 -0.080 0.000 2.230 493 Q HA -0.171 4.342 4.340 0.288 0.000 0.202 493 Q C 2.068 178.046 176.000 -0.037 0.000 0.963 493 Q CA 1.826 57.567 55.803 -0.103 0.000 0.866 493 Q CB -0.644 28.031 28.738 -0.104 0.000 0.931 493 Q HN 0.605 nan 8.270 nan 0.000 0.452 494 L N -0.293 120.980 121.223 0.084 0.000 2.049 494 L HA -0.112 4.401 4.340 0.288 0.000 0.203 494 L C 2.630 179.672 176.870 0.288 0.000 1.074 494 L CA 1.191 56.142 54.840 0.185 0.000 0.749 494 L CB -0.817 41.393 42.059 0.251 0.000 0.907 494 L HN 0.102 nan 8.230 nan 0.000 0.439 495 Y N 1.540 121.961 120.300 0.202 0.000 2.102 495 Y HA -0.301 4.423 4.550 0.289 0.000 0.280 495 Y C 2.764 178.796 175.900 0.221 0.000 1.178 495 Y CA 1.578 59.843 58.100 0.275 0.000 1.146 495 Y CB -0.423 38.159 38.460 0.205 0.000 0.968 495 Y HN 0.061 nan 8.280 nan 0.000 0.504 496 R N -0.025 120.486 120.500 0.019 0.000 2.120 496 R HA -0.171 4.342 4.340 0.288 0.000 0.234 496 R C 2.217 178.471 176.300 -0.077 0.000 1.123 496 R CA 1.534 57.563 56.100 -0.117 0.000 0.975 496 R CB -0.371 29.792 30.300 -0.227 0.000 0.866 496 R HN 0.588 nan 8.270 nan 0.000 0.446 497 Q N -0.845 118.867 119.800 -0.146 0.000 2.083 497 Q HA -0.156 4.356 4.340 0.288 0.000 0.198 497 Q C 1.939 177.842 176.000 -0.162 0.000 0.969 497 Q CA 1.428 57.028 55.803 -0.340 0.000 0.838 497 Q CB -0.132 28.118 28.738 -0.815 0.000 0.900 497 Q HN 0.424 nan 8.270 nan 0.000 0.436 498 W N 0.501 121.909 121.300 0.181 0.000 2.335 498 W HA -0.189 4.646 4.660 0.291 0.000 0.311 498 W C 2.451 179.062 176.519 0.154 0.000 1.213 498 W CA 1.135 58.648 57.345 0.280 0.000 1.274 498 W CB -0.346 29.346 29.460 0.387 0.000 1.148 498 W HN 0.105 nan 8.180 nan 0.000 0.498 499 T N 0.059 114.800 114.554 0.311 0.000 2.746 499 T HA -0.212 4.311 4.350 0.288 0.000 0.267 499 T C 1.002 175.678 174.700 -0.040 0.000 1.039 499 T CA 1.815 63.962 62.100 0.078 0.000 1.142 499 T CB -0.554 68.324 68.868 0.017 0.000 0.866 499 T HN 0.037 nan 8.240 nan 0.000 0.444 500 D N 0.798 121.185 120.400 -0.023 0.000 2.144 500 D HA -0.033 4.780 4.640 0.288 0.000 0.199 500 D C 2.375 178.624 176.300 -0.086 0.000 0.984 500 D CA 0.936 54.896 54.000 -0.066 0.000 0.834 500 D CB -0.213 40.539 40.800 -0.080 0.000 0.955 500 D HN 0.309 nan 8.370 nan 0.000 0.465 501 R N -0.081 120.408 120.500 -0.018 0.000 2.090 501 R HA 0.074 4.587 4.340 0.288 0.000 0.228 501 R C 2.445 178.723 176.300 -0.037 0.000 1.110 501 R CA 0.362 56.482 56.100 0.033 0.000 0.973 501 R CB -0.176 30.235 30.300 0.184 0.000 0.869 501 R HN 0.202 nan 8.270 nan 0.000 0.440 502 I N 0.322 120.792 120.570 -0.166 0.000 2.286 502 I HA -0.242 4.101 4.170 0.288 0.000 0.245 502 I C 1.767 177.352 176.117 -0.886 0.000 1.104 502 I CA 0.947 61.842 61.300 -0.675 0.000 1.397 502 I CB 0.159 37.504 38.000 -1.093 0.000 1.072 502 I HN 0.140 nan 8.210 nan 0.000 0.417 503 M N -0.072 119.104 119.600 -0.706 0.000 2.159 503 M HA -0.238 4.415 4.480 0.288 0.000 0.263 503 M C 2.125 177.907 176.300 -0.864 0.000 1.063 503 M CA 1.577 56.352 55.300 -0.875 0.000 1.110 503 M CB -1.447 30.739 32.600 -0.689 0.000 1.374 503 M HN 0.344 nan 8.290 nan 0.000 0.411 504 E N 0.179 120.144 120.200 -0.391 0.000 2.208 504 E HA -0.207 4.316 4.350 0.288 0.000 0.193 504 E C 1.888 178.455 176.600 -0.055 0.000 0.988 504 E CA 1.027 57.356 56.400 -0.118 0.000 0.828 504 E CB 0.116 29.803 29.700 -0.022 0.000 0.763 504 E HN 0.624 nan 8.360 nan 0.000 0.478 505 E N -0.652 119.483 120.200 -0.108 0.000 2.076 505 E HA -0.141 4.381 4.350 0.288 0.000 0.190 505 E C 1.605 178.293 176.600 0.146 0.000 0.979 505 E CA 0.723 57.134 56.400 0.020 0.000 0.807 505 E CB -0.042 29.666 29.700 0.013 0.000 0.761 505 E HN 0.219 nan 8.360 nan 0.000 0.454 506 F N 0.266 120.095 119.950 -0.201 0.000 2.113 506 F HA -0.120 4.579 4.527 0.287 0.000 0.297 506 F C 2.039 177.821 175.800 -0.030 0.000 1.103 506 F CA 0.779 58.677 58.000 -0.171 0.000 1.248 506 F CB -1.075 37.741 39.000 -0.307 0.000 0.999 506 F HN 0.107 nan 8.300 nan 0.000 0.475 507 F N 0.301 120.338 119.950 0.146 0.000 2.161 507 F HA -0.154 4.546 4.527 0.289 0.000 0.300 507 F C 2.527 178.339 175.800 0.020 0.000 1.089 507 F CA 0.892 58.916 58.000 0.041 0.000 1.282 507 F CB -1.488 37.509 39.000 -0.005 0.000 1.010 507 F HN -0.058 nan 8.300 nan 0.000 0.485 508 R N 0.139 120.758 120.500 0.200 0.000 2.096 508 R HA -0.204 4.309 4.340 0.288 0.000 0.235 508 R C 2.308 178.636 176.300 0.046 0.000 1.127 508 R CA 1.514 57.677 56.100 0.105 0.000 0.968 508 R CB -0.302 30.046 30.300 0.080 0.000 0.861 508 R HN 0.411 nan 8.270 nan 0.000 0.440 509 Q N -0.910 118.904 119.800 0.023 0.000 2.049 509 Q HA -0.092 4.421 4.340 0.288 0.000 0.198 509 Q C 1.899 177.903 176.000 0.007 0.000 0.971 509 Q CA 1.684 57.421 55.803 -0.110 0.000 0.833 509 Q CB -0.203 28.445 28.738 -0.150 0.000 0.896 509 Q HN 0.431 nan 8.270 nan 0.000 0.434 510 G N 0.487 109.339 108.800 0.086 0.000 2.432 510 G HA2 -0.259 3.874 3.960 0.288 0.000 0.219 510 G HA3 -0.259 3.874 3.960 0.288 0.000 0.219 510 G C 0.892 175.852 174.900 0.100 0.000 1.135 510 G CA 1.005 46.174 45.100 0.115 0.000 0.767 510 G HN 0.377 nan 8.290 nan 0.000 0.550 511 D N 0.483 120.934 120.400 0.084 0.000 2.117 511 D HA -0.063 4.750 4.640 0.288 0.000 0.197 511 D C 2.708 179.063 176.300 0.091 0.000 0.987 511 D CA 0.561 54.603 54.000 0.069 0.000 0.829 511 D CB -0.145 40.689 40.800 0.057 0.000 0.961 511 D HN 0.201 nan 8.370 nan 0.000 0.460 512 R N 0.803 121.365 120.500 0.104 0.000 2.081 512 R HA -0.085 4.428 4.340 0.288 0.000 0.235 512 R C 2.121 178.553 176.300 0.220 0.000 1.131 512 R CA 0.829 57.028 56.100 0.164 0.000 0.960 512 R CB -0.498 29.913 30.300 0.184 0.000 0.856 512 R HN 0.418 nan 8.270 nan 0.000 0.436 513 E N 0.346 120.692 120.200 0.244 0.000 2.153 513 E HA -0.156 4.367 4.350 0.288 0.000 0.194 513 E C 2.147 178.818 176.600 0.118 0.000 0.988 513 E CA 0.727 57.249 56.400 0.204 0.000 0.811 513 E CB -0.084 29.735 29.700 0.198 0.000 0.746 513 E HN 0.232 nan 8.360 nan 0.000 0.466 514 R N 1.039 121.601 120.500 0.105 0.000 2.093 514 R HA -0.100 4.413 4.340 0.288 0.000 0.224 514 R C 1.762 178.104 176.300 0.070 0.000 1.101 514 R CA 1.074 57.222 56.100 0.080 0.000 0.979 514 R CB 0.167 30.514 30.300 0.079 0.000 0.877 514 R HN 0.127 nan 8.270 nan 0.000 0.441 515 E N -0.303 119.944 120.200 0.078 0.000 2.204 515 E HA -0.143 4.380 4.350 0.288 0.000 0.194 515 E C 1.589 178.223 176.600 0.057 0.000 0.989 515 E CA 0.821 57.260 56.400 0.066 0.000 0.824 515 E CB 0.161 29.903 29.700 0.071 0.000 0.756 515 E HN 0.238 nan 8.360 nan 0.000 0.477 516 R N -0.619 119.920 120.500 0.064 0.000 2.317 516 R HA 0.098 4.611 4.340 0.288 0.000 0.208 516 R C 0.997 177.312 176.300 0.025 0.000 0.914 516 R CA 0.454 56.578 56.100 0.040 0.000 1.060 516 R CB 0.641 30.962 30.300 0.034 0.000 1.015 516 R HN 0.206 nan 8.270 nan 0.000 0.498 517 G N 1.353 110.173 108.800 0.033 0.000 2.155 517 G HA2 -0.328 3.805 3.960 0.288 0.000 0.257 517 G HA3 -0.328 3.805 3.960 0.288 0.000 0.257 517 G C 0.227 175.140 174.900 0.021 0.000 0.983 517 G CA 0.380 45.495 45.100 0.025 0.000 0.676 517 G HN 0.192 nan 8.290 nan 0.000 0.528 518 M N 0.572 120.188 119.600 0.026 0.000 2.228 518 M HA 0.324 4.977 4.480 0.288 0.000 0.326 518 M C 0.568 176.888 176.300 0.033 0.000 1.122 518 M CA -0.271 55.040 55.300 0.018 0.000 1.161 518 M CB 0.410 33.017 32.600 0.010 0.000 1.437 518 M HN 0.048 nan 8.290 nan 0.000 0.465 519 E N 2.186 122.401 120.200 0.025 0.000 2.351 519 E HA 0.154 4.677 4.350 0.288 0.000 0.266 519 E C -0.553 176.077 176.600 0.050 0.000 1.031 519 E CA 0.087 56.508 56.400 0.034 0.000 0.911 519 E CB 0.230 29.944 29.700 0.023 0.000 0.986 519 E HN 0.498 nan 8.360 nan 0.000 0.446 520 I N 2.619 123.225 120.570 0.061 0.000 2.683 520 I HA -0.096 4.247 4.170 0.288 0.000 0.286 520 I C 0.878 177.037 176.117 0.069 0.000 1.175 520 I CA 0.312 61.658 61.300 0.076 0.000 1.429 520 I CB 0.290 38.337 38.000 0.079 0.000 1.371 520 I HN 0.306 nan 8.210 nan 0.000 0.569 521 S N 7.493 123.235 115.700 0.071 0.000 2.584 521 S HA 0.161 4.804 4.470 0.288 0.000 0.270 521 S C -2.169 172.472 174.600 0.067 0.000 1.346 521 S CA -0.885 57.345 58.200 0.050 0.000 1.018 521 S CB 0.136 63.347 63.200 0.019 0.000 0.899 521 S HN 0.423 nan 8.310 nan 0.000 0.542 522 P HA 0.125 nan 4.420 nan 0.000 0.267 522 P C 0.245 177.630 177.300 0.142 0.000 1.205 522 P CA 0.244 63.424 63.100 0.133 0.000 0.765 522 P CB 0.165 31.975 31.700 0.182 0.000 0.828 523 M N -0.273 119.394 119.600 0.112 0.000 2.970 523 M HA -0.181 4.472 4.480 0.288 0.000 0.202 523 M C 0.204 176.630 176.300 0.210 0.000 0.601 523 M CA 0.647 56.004 55.300 0.094 0.000 0.767 523 M CB -3.028 29.490 32.600 -0.137 0.000 2.747 523 M HN 0.371 nan 8.290 nan 0.000 0.312 524 C N -0.351 119.073 119.300 0.206 0.000 3.070 524 C HA 0.229 4.862 4.460 0.288 0.000 0.280 524 C C 1.030 176.229 174.990 0.347 0.000 1.264 524 C CA -0.110 59.080 59.018 0.287 0.000 1.690 524 C CB 0.009 27.816 27.740 0.112 0.000 2.049 524 C HN 0.523 nan 8.230 nan 0.000 0.636 525 D N 1.688 122.220 120.400 0.219 0.000 2.411 525 D HA 0.099 4.912 4.640 0.288 0.000 0.225 525 D C 1.421 177.575 176.300 -0.243 0.000 1.156 525 D CA 0.013 54.025 54.000 0.021 0.000 0.874 525 D CB 0.602 41.429 40.800 0.045 0.000 1.034 525 D HN 0.487 nan 8.370 nan 0.000 0.502 526 K N 2.857 122.815 120.400 -0.737 0.000 2.281 526 K HA -0.192 4.301 4.320 0.288 0.000 0.203 526 K C 0.580 176.762 176.600 -0.696 0.000 1.046 526 K CA 1.075 56.529 56.287 -1.389 0.000 0.938 526 K CB -0.141 31.571 32.500 -1.314 0.000 0.737 526 K HN 0.438 nan 8.250 nan 0.000 0.458 527 H N 0.376 119.287 119.070 -0.265 0.000 2.539 527 H HA 0.186 4.915 4.556 0.289 0.000 0.267 527 H C -0.030 175.244 175.328 -0.090 0.000 0.982 527 H CA 0.243 56.204 56.048 -0.145 0.000 1.146 527 H CB 0.177 29.885 29.762 -0.090 0.000 1.382 527 H HN 0.342 nan 8.280 nan 0.000 0.577 528 N N 0.303 118.998 118.700 -0.008 0.000 2.926 528 N HA 0.245 5.158 4.740 0.288 0.000 0.201 528 N C -1.498 174.043 175.510 0.053 0.000 1.419 528 N CA 0.083 53.153 53.050 0.033 0.000 0.838 528 N CB 0.664 39.183 38.487 0.054 0.000 1.534 528 N HN 0.095 nan 8.380 nan 0.000 0.569 529 A N 0.727 123.585 122.820 0.062 0.000 2.357 529 A HA 0.538 5.031 4.320 0.288 0.000 0.295 529 A C -0.462 177.192 177.584 0.118 0.000 1.121 529 A CA -0.381 51.741 52.037 0.143 0.000 0.742 529 A CB 1.117 20.322 19.000 0.342 0.000 1.181 529 A HN 0.160 nan 8.150 nan 0.000 0.454 530 S N 2.406 118.159 115.700 0.089 0.000 2.835 530 S HA 0.199 4.842 4.470 0.288 0.000 0.286 530 S C 1.295 175.933 174.600 0.063 0.000 1.194 530 S CA -0.471 57.772 58.200 0.070 0.000 1.031 530 S CB 0.618 63.853 63.200 0.059 0.000 1.216 530 S HN 0.573 nan 8.310 nan 0.000 0.502 531 V N 3.070 123.030 119.914 0.077 0.000 2.358 531 V HA -0.153 4.140 4.120 0.288 0.000 0.246 531 V C 2.028 178.148 176.094 0.044 0.000 1.047 531 V CA 1.807 64.139 62.300 0.054 0.000 1.035 531 V CB -0.380 31.497 31.823 0.090 0.000 0.658 531 V HN 0.568 nan 8.190 nan 0.000 0.452 532 E N -0.230 120.034 120.200 0.107 0.000 2.028 532 E HA -0.161 4.362 4.350 0.288 0.000 0.191 532 E C 2.304 178.957 176.600 0.087 0.000 0.988 532 E CA 0.817 57.325 56.400 0.180 0.000 0.799 532 E CB -0.315 29.469 29.700 0.141 0.000 0.755 532 E HN 0.198 nan 8.360 nan 0.000 0.447 533 K N 0.661 121.102 120.400 0.068 0.000 2.097 533 K HA -0.095 4.398 4.320 0.288 0.000 0.206 533 K C 2.278 178.919 176.600 0.068 0.000 1.049 533 K CA 1.497 57.824 56.287 0.067 0.000 0.933 533 K CB -0.513 32.026 32.500 0.065 0.000 0.717 533 K HN 0.245 nan 8.250 nan 0.000 0.442 534 S N 0.349 116.072 115.700 0.038 0.000 2.399 534 S HA -0.122 4.521 4.470 0.288 0.000 0.231 534 S C 1.737 176.366 174.600 0.048 0.000 1.022 534 S CA 0.764 58.980 58.200 0.026 0.000 0.983 534 S CB -0.023 63.142 63.200 -0.059 0.000 0.803 534 S HN 0.206 nan 8.310 nan 0.000 0.480 535 Q N 0.741 120.519 119.800 -0.037 0.000 2.187 535 Q HA 0.159 4.671 4.340 0.288 0.000 0.199 535 Q C 2.504 178.547 176.000 0.071 0.000 0.957 535 Q CA 1.033 56.809 55.803 -0.045 0.000 0.857 535 Q CB -0.664 27.702 28.738 -0.619 0.000 0.929 535 Q HN 0.574 nan 8.270 nan 0.000 0.453 536 V N 0.288 120.238 119.914 0.061 0.000 2.453 536 V HA -0.126 4.167 4.120 0.288 0.000 0.247 536 V C 2.263 178.398 176.094 0.070 0.000 1.048 536 V CA 1.842 64.186 62.300 0.075 0.000 1.049 536 V CB -1.084 30.782 31.823 0.073 0.000 0.672 536 V HN 0.379 nan 8.190 nan 0.000 0.457 537 G N -0.495 108.398 108.800 0.156 0.000 2.404 537 G HA2 -0.289 3.843 3.960 0.288 0.000 0.215 537 G HA3 -0.289 3.843 3.960 0.288 0.000 0.215 537 G C 1.533 176.640 174.900 0.346 0.000 1.174 537 G CA 0.925 46.201 45.100 0.294 0.000 0.780 537 G HN 0.457 nan 8.290 nan 0.000 0.537 538 F N 1.702 121.735 119.950 0.138 0.000 2.126 538 F HA -0.013 4.686 4.527 0.287 0.000 0.299 538 F C 2.399 178.222 175.800 0.038 0.000 1.096 538 F CA 0.965 59.023 58.000 0.098 0.000 1.255 538 F CB -0.356 38.696 39.000 0.086 0.000 0.997 538 F HN 0.124 nan 8.300 nan 0.000 0.479 539 I N 0.081 120.583 120.570 -0.113 0.000 2.163 539 I HA -0.277 4.066 4.170 0.288 0.000 0.240 539 I C 2.112 178.152 176.117 -0.129 0.000 1.081 539 I CA 1.565 62.744 61.300 -0.202 0.000 1.353 539 I CB -0.680 37.280 38.000 -0.066 0.000 1.054 539 I HN 0.024 nan 8.210 nan 0.000 0.407 540 D N 0.276 120.577 120.400 -0.166 0.000 2.123 540 D HA -0.201 4.611 4.640 0.288 0.000 0.196 540 D C 1.893 177.998 176.300 -0.325 0.000 0.992 540 D CA 1.853 55.643 54.000 -0.350 0.000 0.833 540 D CB -0.222 40.183 40.800 -0.658 0.000 0.954 540 D HN 0.453 nan 8.370 nan 0.000 0.455 541 Y N -1.097 119.216 120.300 0.022 0.000 2.458 541 Y HA 0.166 4.889 4.550 0.288 0.000 0.254 541 Y C 1.742 177.635 175.900 -0.012 0.000 1.120 541 Y CA -0.261 57.860 58.100 0.034 0.000 1.282 541 Y CB 0.874 39.373 38.460 0.065 0.000 1.109 541 Y HN -0.084 nan 8.280 nan 0.000 0.526 542 I N -2.477 118.088 120.570 -0.008 0.000 3.814 542 I HA -0.007 4.336 4.170 0.288 0.000 0.264 542 I C 1.796 177.787 176.117 -0.210 0.000 1.145 542 I CA 0.494 61.649 61.300 -0.242 0.000 1.375 542 I CB -0.692 36.919 38.000 -0.649 0.000 1.638 542 I HN -0.136 nan 8.210 nan 0.000 0.432 543 V N 1.367 121.074 119.914 -0.346 0.000 2.346 543 V HA -0.195 4.098 4.120 0.288 0.000 0.244 543 V C 2.533 178.674 176.094 0.078 0.000 1.037 543 V CA 1.891 64.064 62.300 -0.211 0.000 1.029 543 V CB -0.887 30.645 31.823 -0.485 0.000 0.663 543 V HN 0.456 nan 8.190 nan 0.000 0.454 544 H N 0.741 119.791 119.070 -0.034 0.000 2.357 544 H HA -0.078 4.652 4.556 0.290 0.000 0.301 544 H C -0.035 175.344 175.328 0.085 0.000 1.082 544 H CA 1.916 57.991 56.048 0.044 0.000 1.342 544 H CB -0.832 28.921 29.762 -0.016 0.000 1.389 544 H HN 0.302 nan 8.280 nan 0.000 0.511 545 P HA -0.179 nan 4.420 nan 0.000 0.215 545 P C 1.915 179.249 177.300 0.057 0.000 1.157 545 P CA 1.086 64.255 63.100 0.115 0.000 0.874 545 P CB -0.152 31.638 31.700 0.149 0.000 0.790 546 L N -1.754 119.508 121.223 0.064 0.000 1.976 546 L HA -0.078 4.435 4.340 0.288 0.000 0.209 546 L C 2.114 178.925 176.870 -0.098 0.000 1.071 546 L CA 1.806 56.631 54.840 -0.025 0.000 0.746 546 L CB -1.553 40.484 42.059 -0.038 0.000 0.890 546 L HN -0.019 nan 8.230 nan 0.000 0.432 547 W N 0.304 121.573 121.300 -0.052 0.000 2.402 547 W HA -0.141 4.694 4.660 0.292 0.000 0.286 547 W C 2.660 179.133 176.519 -0.077 0.000 1.221 547 W CA 1.427 58.738 57.345 -0.057 0.000 1.257 547 W CB -0.085 29.297 29.460 -0.129 0.000 1.120 547 W HN 0.333 nan 8.180 nan 0.000 0.551 548 E N -0.395 119.794 120.200 -0.018 0.000 2.106 548 E HA -0.177 4.346 4.350 0.288 0.000 0.192 548 E C 1.788 178.394 176.600 0.010 0.000 0.984 548 E CA 1.839 58.190 56.400 -0.083 0.000 0.806 548 E CB -0.067 29.521 29.700 -0.186 0.000 0.750 548 E HN 0.115 nan 8.360 nan 0.000 0.458 549 T N 0.735 115.301 114.554 0.021 0.000 2.812 549 T HA -0.160 4.363 4.350 0.288 0.000 0.264 549 T C 1.282 175.999 174.700 0.028 0.000 1.042 549 T CA 0.969 63.078 62.100 0.015 0.000 1.140 549 T CB -0.504 68.371 68.868 0.012 0.000 0.870 549 T HN 0.420 nan 8.240 nan 0.000 0.445 550 W N 2.329 123.553 121.300 -0.127 0.000 2.335 550 W HA -0.193 4.634 4.660 0.278 0.000 0.311 550 W C 2.554 179.048 176.519 -0.043 0.000 1.213 550 W CA 1.486 58.746 57.345 -0.142 0.000 1.274 550 W CB -0.596 28.663 29.460 -0.335 0.000 1.148 550 W HN 0.312 nan 8.180 nan 0.000 0.498 551 A N 0.769 123.672 122.820 0.139 0.000 1.917 551 A HA -0.286 4.207 4.320 0.288 0.000 0.219 551 A C 1.659 179.235 177.584 -0.013 0.000 1.182 551 A CA 2.377 54.454 52.037 0.068 0.000 0.633 551 A CB -1.161 17.911 19.000 0.121 0.000 0.819 551 A HN 0.287 nan 8.150 nan 0.000 0.448 552 D N -0.720 119.662 120.400 -0.029 0.000 2.117 552 D HA -0.126 4.687 4.640 0.288 0.000 0.197 552 D C 1.803 178.034 176.300 -0.115 0.000 0.987 552 D CA 1.271 55.239 54.000 -0.054 0.000 0.829 552 D CB -0.341 40.421 40.800 -0.064 0.000 0.961 552 D HN 0.363 nan 8.370 nan 0.000 0.460 553 L N 0.379 121.464 121.223 -0.231 0.000 2.093 553 L HA -0.088 4.425 4.340 0.288 0.000 0.208 553 L C 1.761 178.423 176.870 -0.347 0.000 1.085 553 L CA 1.210 55.854 54.840 -0.326 0.000 0.755 553 L CB -0.010 41.752 42.059 -0.495 0.000 0.904 553 L HN 0.056 nan 8.230 nan 0.000 0.435 554 V N -3.618 116.053 119.914 -0.405 0.000 3.271 554 V HA 0.187 4.480 4.120 0.288 0.000 0.327 554 V C 1.022 177.032 176.094 -0.141 0.000 1.389 554 V CA -0.647 61.464 62.300 -0.315 0.000 1.156 554 V CB -1.539 30.030 31.823 -0.423 0.000 1.103 554 V HN 0.370 nan 8.190 nan 0.000 0.453 555 H N 4.370 123.340 119.070 -0.167 0.000 3.195 555 H HA 0.044 4.773 4.556 0.287 0.000 0.302 555 H C -1.855 173.425 175.328 -0.081 0.000 0.950 555 H CA 0.316 56.302 56.048 -0.103 0.000 1.398 555 H CB 1.586 31.296 29.762 -0.086 0.000 1.377 555 H HN 0.373 nan 8.280 nan 0.000 0.572 556 P HA 0.137 nan 4.420 nan 0.000 0.270 556 P C -0.032 177.117 177.300 -0.252 0.000 1.754 556 P CA -0.291 62.447 63.100 -0.605 0.000 1.202 556 P CB 0.353 31.639 31.700 -0.690 0.000 1.592 557 D N 0.980 121.280 120.400 -0.167 0.000 2.264 557 D HA -0.050 4.763 4.640 0.288 0.000 0.208 557 D C 1.526 177.779 176.300 -0.078 0.000 0.966 557 D CA 0.980 54.919 54.000 -0.101 0.000 0.864 557 D CB -0.068 40.693 40.800 -0.065 0.000 0.933 557 D HN 0.244 nan 8.370 nan 0.000 0.499 558 A N 0.111 122.901 122.820 -0.049 0.000 2.465 558 A HA 0.091 4.584 4.320 0.288 0.000 0.255 558 A C 1.777 179.320 177.584 -0.069 0.000 1.274 558 A CA -0.119 51.907 52.037 -0.020 0.000 0.920 558 A CB 0.265 19.399 19.000 0.223 0.000 1.033 558 A HN -0.063 nan 8.150 nan 0.000 0.516 559 Q N 1.068 120.819 119.800 -0.081 0.000 2.046 559 Q HA -0.164 4.349 4.340 0.288 0.000 0.200 559 Q C 1.022 176.976 176.000 -0.076 0.000 0.975 559 Q CA 2.304 58.071 55.803 -0.061 0.000 0.836 559 Q CB -0.194 28.504 28.738 -0.066 0.000 0.896 559 Q HN 0.561 nan 8.270 nan 0.000 0.428 560 D N -0.217 120.122 120.400 -0.101 0.000 2.144 560 D HA -0.136 4.677 4.640 0.288 0.000 0.199 560 D C 1.908 178.122 176.300 -0.144 0.000 0.984 560 D CA 1.152 55.095 54.000 -0.095 0.000 0.834 560 D CB -0.181 40.570 40.800 -0.081 0.000 0.955 560 D HN 0.360 nan 8.370 nan 0.000 0.465 561 I N 0.316 120.718 120.570 -0.280 0.000 2.163 561 I HA -0.263 4.080 4.170 0.288 0.000 0.243 561 I C 2.352 178.294 176.117 -0.292 0.000 1.085 561 I CA 0.682 61.717 61.300 -0.442 0.000 1.347 561 I CB -0.115 37.385 38.000 -0.832 0.000 1.044 561 I HN -0.002 nan 8.210 nan 0.000 0.408 562 L N 0.472 121.579 121.223 -0.193 0.000 2.156 562 L HA -0.186 4.327 4.340 0.288 0.000 0.208 562 L C 1.898 178.754 176.870 -0.023 0.000 1.095 562 L CA 1.826 56.608 54.840 -0.096 0.000 0.770 562 L CB -0.627 41.416 42.059 -0.026 0.000 0.914 562 L HN 0.186 nan 8.230 nan 0.000 0.439 563 D N -1.244 119.140 120.400 -0.026 0.000 2.117 563 D HA -0.144 4.669 4.640 0.288 0.000 0.198 563 D C 2.018 178.327 176.300 0.015 0.000 0.982 563 D CA 1.802 55.807 54.000 0.009 0.000 0.828 563 D CB -0.310 40.492 40.800 0.003 0.000 0.967 563 D HN 0.328 nan 8.370 nan 0.000 0.464 564 T N 1.600 116.149 114.554 -0.009 0.000 2.746 564 T HA -0.147 4.376 4.350 0.288 0.000 0.267 564 T C 2.004 176.716 174.700 0.019 0.000 1.039 564 T CA 0.587 62.696 62.100 0.014 0.000 1.142 564 T CB -0.356 68.524 68.868 0.021 0.000 0.866 564 T HN 0.043 nan 8.240 nan 0.000 0.444 565 L N 1.272 122.475 121.223 -0.032 0.000 2.046 565 L HA -0.064 4.449 4.340 0.288 0.000 0.208 565 L C 2.308 179.220 176.870 0.069 0.000 1.077 565 L CA 1.834 56.656 54.840 -0.030 0.000 0.747 565 L CB -0.517 41.484 42.059 -0.097 0.000 0.896 565 L HN 0.225 nan 8.230 nan 0.000 0.432 566 E N -0.665 119.589 120.200 0.090 0.000 2.106 566 E HA -0.201 4.322 4.350 0.288 0.000 0.192 566 E C 1.756 178.415 176.600 0.099 0.000 0.984 566 E CA 1.200 57.655 56.400 0.091 0.000 0.806 566 E CB -0.083 29.670 29.700 0.088 0.000 0.750 566 E HN 0.547 nan 8.360 nan 0.000 0.458 567 D N 0.355 120.816 120.400 0.101 0.000 2.144 567 D HA -0.108 4.705 4.640 0.288 0.000 0.200 567 D C 1.586 178.006 176.300 0.199 0.000 0.978 567 D CA 0.706 54.781 54.000 0.126 0.000 0.833 567 D CB -0.231 40.627 40.800 0.097 0.000 0.961 567 D HN 0.074 nan 8.370 nan 0.000 0.470 568 N N 0.616 119.448 118.700 0.220 0.000 2.142 568 N HA -0.116 4.797 4.740 0.288 0.000 0.186 568 N C 1.763 177.567 175.510 0.490 0.000 1.023 568 N CA 0.408 53.682 53.050 0.375 0.000 0.852 568 N CB -0.181 38.546 38.487 0.400 0.000 0.998 568 N HN 0.134 nan 8.380 nan 0.000 0.424 569 R N 1.375 122.070 120.500 0.325 0.000 2.081 569 R HA -0.108 4.405 4.340 0.288 0.000 0.235 569 R C 1.466 177.917 176.300 0.252 0.000 1.131 569 R CA 1.262 57.524 56.100 0.270 0.000 0.960 569 R CB -0.140 30.231 30.300 0.117 0.000 0.856 569 R HN 0.079 nan 8.270 nan 0.000 0.436 570 E N -0.389 119.935 120.200 0.208 0.000 2.077 570 E HA -0.178 4.345 4.350 0.288 0.000 0.193 570 E C 1.506 178.216 176.600 0.182 0.000 0.989 570 E CA 1.300 57.792 56.400 0.154 0.000 0.800 570 E CB -0.538 29.238 29.700 0.126 0.000 0.746 570 E HN 0.404 nan 8.360 nan 0.000 0.452 571 W N -0.345 121.002 121.300 0.078 0.000 2.354 571 W HA -0.242 4.591 4.660 0.288 0.000 0.315 571 W C 1.806 178.328 176.519 0.004 0.000 1.206 571 W CA 1.823 59.178 57.345 0.016 0.000 1.290 571 W CB -0.739 28.705 29.460 -0.027 0.000 1.152 571 W HN 0.123 nan 8.180 nan 0.000 0.489 572 Y N 0.754 121.174 120.300 0.200 0.000 2.181 572 Y HA -0.332 4.391 4.550 0.288 0.000 0.288 572 Y C 2.755 178.571 175.900 -0.140 0.000 1.146 572 Y CA 2.465 60.547 58.100 -0.029 0.000 1.164 572 Y CB -1.201 37.376 38.460 0.195 0.000 0.982 572 Y HN 0.125 nan 8.280 nan 0.000 0.515 573 Q N 0.419 120.281 119.800 0.105 0.000 2.112 573 Q HA -0.214 4.299 4.340 0.288 0.000 0.206 573 Q C 2.201 178.155 176.000 -0.078 0.000 0.987 573 Q CA 2.477 58.293 55.803 0.022 0.000 0.858 573 Q CB -0.444 28.317 28.738 0.037 0.000 0.905 573 Q HN 0.417 nan 8.270 nan 0.000 0.420 574 S N -2.295 113.308 115.700 -0.162 0.000 2.555 574 S HA -0.021 4.622 4.470 0.288 0.000 0.230 574 S C 1.486 175.913 174.600 -0.288 0.000 0.978 574 S CA 1.020 59.096 58.200 -0.205 0.000 0.934 574 S CB -0.023 63.047 63.200 -0.217 0.000 0.766 574 S HN 0.360 nan 8.310 nan 0.000 0.533 575 T N 1.291 115.624 114.554 -0.369 0.000 3.010 575 T HA 0.425 4.948 4.350 0.288 0.000 0.257 575 T C 0.361 174.938 174.700 -0.205 0.000 1.020 575 T CA -0.438 61.411 62.100 -0.419 0.000 0.938 575 T CB -0.177 68.203 68.868 -0.813 0.000 1.049 575 T HN 0.374 nan 8.240 nan 0.000 0.522 576 I N 4.688 125.185 120.570 -0.122 0.000 2.662 576 I HA 0.092 4.435 4.170 0.288 0.000 0.285 576 I C -1.881 174.208 176.117 -0.047 0.000 1.161 576 I CA -1.654 59.617 61.300 -0.047 0.000 1.415 576 I CB 0.498 38.490 38.000 -0.014 0.000 1.385 576 I HN 0.016 nan 8.210 nan 0.000 0.552 577 P HA 0.072 nan 4.420 nan 0.000 0.271 577 P C -1.216 176.075 177.300 -0.015 0.000 1.216 577 P CA -0.182 62.903 63.100 -0.026 0.000 0.776 577 P CB 0.610 32.303 31.700 -0.012 0.000 0.881 578 Q N 0.841 120.631 119.800 -0.018 0.000 2.377 578 Q HA 0.687 5.200 4.340 0.288 0.000 0.271 578 Q C -0.370 175.626 176.000 -0.007 0.000 1.077 578 Q CA -0.993 54.804 55.803 -0.011 0.000 0.820 578 Q CB 2.840 31.569 28.738 -0.015 0.000 1.347 578 Q HN 0.514 nan 8.270 nan 0.000 0.444 579 A N 0.000 122.818 122.820 -0.003 0.000 2.254 579 A HA 0.000 4.493 4.320 0.288 0.000 0.244 579 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 579 A CB 0.000 19.001 19.000 0.002 0.000 0.831 579 A HN 0.000 nan 8.150 nan 0.000 0.486