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 1e0j_1_B DATA FIRST_RESID 262 DATA SEQUENCE PDGVVSALSL RERIREHLSS EESVGLLFSG CTGINDKTLG ARGGEVIMVT DATA SEQUENCE SGSGMGKSTF VRQQALQWGT AMGKKVGLAM LEESVEETAE DLIGLHNRVR DATA SEQUENCE LRQSDSLKRE IIENGKFDQW FDELFGNDTF HLYDSFAEAE TDRLLAKLAY DATA SEQUENCE MRSGLGCDVI ILDHISIVVS ASGESDERKM IDNLMTKLKG FAKSTGVVLV DATA SEQUENCE VICHLKNPDK GKAHEEGRPV SITDLRGSGA LRQLSDTIIA LERNQQGDMP DATA SEQUENCE NLVLVRILKC RFTGDTGIAG YMEYNKETGW LEPSSYSG 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 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P C 0.000 177.299 177.300 -0.002 0.000 1.155 262 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 262 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 263 D N 1.229 121.628 120.400 -0.002 0.000 2.471 263 D HA 0.567 5.207 4.640 0.000 0.000 0.245 263 D C 0.621 176.919 176.300 -0.003 0.000 1.116 263 D CA -0.254 53.744 54.000 -0.003 0.000 0.853 263 D CB 1.846 42.645 40.800 -0.003 0.000 1.123 263 D HN 0.472 nan 8.370 nan 0.000 0.540 264 G N 0.698 109.495 108.800 -0.004 0.000 4.530 264 G HA2 0.194 4.154 3.960 0.000 0.000 0.284 264 G HA3 0.194 4.154 3.960 0.000 0.000 0.284 264 G C -0.305 174.591 174.900 -0.007 0.000 1.008 264 G CA -0.117 44.980 45.100 -0.005 0.000 0.770 264 G HN 0.334 nan 8.290 nan 0.000 0.424 265 V N 2.120 122.030 119.914 -0.007 0.000 2.348 265 V HA 0.350 4.470 4.120 0.000 0.000 0.270 265 V C 0.369 176.458 176.094 -0.008 0.000 1.037 265 V CA -0.503 61.792 62.300 -0.008 0.000 0.872 265 V CB 1.186 33.005 31.823 -0.007 0.000 1.002 265 V HN 0.059 nan 8.190 nan 0.000 0.464 266 V N 4.266 124.173 119.914 -0.011 0.000 2.904 266 V HA 0.481 4.601 4.120 0.000 0.000 0.305 266 V C 0.573 176.660 176.094 -0.011 0.000 1.067 266 V CA -0.231 62.062 62.300 -0.011 0.000 1.044 266 V CB 2.028 33.842 31.823 -0.014 0.000 1.050 266 V HN 0.900 nan 8.190 nan 0.000 0.475 267 S N 1.838 117.532 115.700 -0.010 0.000 2.509 267 S HA 0.598 5.068 4.470 0.000 0.000 0.297 267 S C 1.044 175.637 174.600 -0.011 0.000 1.118 267 S CA -0.021 58.173 58.200 -0.010 0.000 1.074 267 S CB 1.703 64.899 63.200 -0.007 0.000 1.038 267 S HN 1.084 nan 8.310 nan 0.000 0.498 268 A N 4.342 127.155 122.820 -0.012 0.000 1.884 268 A HA -0.077 4.243 4.320 0.000 0.000 0.219 268 A C 2.108 179.686 177.584 -0.010 0.000 1.197 268 A CA 1.937 53.967 52.037 -0.013 0.000 0.637 268 A CB -1.322 17.671 19.000 -0.012 0.000 0.827 268 A HN 0.928 nan 8.150 nan 0.000 0.450 269 L N 0.164 121.382 121.223 -0.007 0.000 1.997 269 L HA -0.259 4.081 4.340 0.000 0.000 0.216 269 L C 2.957 179.825 176.870 -0.005 0.000 1.074 269 L CA 1.987 56.824 54.840 -0.005 0.000 0.763 269 L CB -0.553 41.504 42.059 -0.004 0.000 0.890 269 L HN 0.661 nan 8.230 nan 0.000 0.434 270 S N -0.555 115.142 115.700 -0.005 0.000 2.537 270 S HA -0.100 4.370 4.470 0.000 0.000 0.240 270 S C 1.603 176.200 174.600 -0.005 0.000 0.981 270 S CA 0.761 58.958 58.200 -0.005 0.000 0.948 270 S CB -0.417 62.780 63.200 -0.005 0.000 0.759 270 S HN 0.444 nan 8.310 nan 0.000 0.531 271 L N 0.264 121.483 121.223 -0.008 0.000 2.585 271 L HA 0.293 4.633 4.340 0.000 0.000 0.226 271 L C 2.585 179.453 176.870 -0.003 0.000 1.113 271 L CA 0.055 54.889 54.840 -0.009 0.000 0.876 271 L CB -0.394 41.654 42.059 -0.019 0.000 1.072 271 L HN 0.314 nan 8.230 nan 0.000 0.468 272 R N 1.063 121.563 120.500 -0.000 0.000 2.191 272 R HA -0.279 4.061 4.340 0.000 0.000 0.248 272 R C 1.947 178.253 176.300 0.011 0.000 1.127 272 R CA 2.296 58.400 56.100 0.005 0.000 0.943 272 R CB -0.065 30.237 30.300 0.004 0.000 0.891 272 R HN 0.282 nan 8.270 nan 0.000 0.439 273 E N 0.022 120.228 120.200 0.009 0.000 2.106 273 E HA -0.149 4.201 4.350 0.000 0.000 0.192 273 E C 2.156 178.769 176.600 0.021 0.000 0.984 273 E CA 0.963 57.371 56.400 0.014 0.000 0.806 273 E CB -0.234 29.471 29.700 0.010 0.000 0.750 273 E HN 0.423 nan 8.360 nan 0.000 0.458 274 R N 0.239 120.749 120.500 0.016 0.000 2.096 274 R HA -0.025 4.315 4.340 0.000 0.000 0.235 274 R C 2.507 178.833 176.300 0.043 0.000 1.127 274 R CA 0.879 56.992 56.100 0.021 0.000 0.968 274 R CB -0.287 30.014 30.300 0.001 0.000 0.861 274 R HN 0.223 nan 8.270 nan 0.000 0.440 275 I N 0.011 120.600 120.570 0.032 0.000 2.233 275 I HA -0.251 3.919 4.170 0.000 0.000 0.243 275 I C 2.762 178.937 176.117 0.097 0.000 1.093 275 I CA 1.004 62.339 61.300 0.058 0.000 1.380 275 I CB -0.383 37.633 38.000 0.026 0.000 1.067 275 I HN 0.134 nan 8.210 nan 0.000 0.413 276 R N 1.323 121.857 120.500 0.056 0.000 2.096 276 R HA -0.228 4.112 4.340 0.000 0.000 0.240 276 R C 2.267 178.598 176.300 0.051 0.000 1.139 276 R CA 1.758 57.885 56.100 0.046 0.000 0.952 276 R CB -0.267 30.049 30.300 0.027 0.000 0.854 276 R HN 0.276 nan 8.270 nan 0.000 0.436 277 E N -0.367 119.866 120.200 0.055 0.000 2.118 277 E HA -0.248 4.102 4.350 0.000 0.000 0.195 277 E C 1.803 178.444 176.600 0.068 0.000 0.992 277 E CA 1.638 58.067 56.400 0.049 0.000 0.804 277 E CB -0.199 29.529 29.700 0.046 0.000 0.741 277 E HN 0.520 nan 8.360 nan 0.000 0.458 278 H N 0.488 119.559 119.070 0.002 0.000 2.276 278 H HA -0.013 4.543 4.556 0.000 0.000 0.301 278 H C 2.244 177.576 175.328 0.007 0.000 1.073 278 H CA 1.638 57.689 56.048 0.005 0.000 1.311 278 H CB -0.378 29.387 29.762 0.005 0.000 1.379 278 H HN 0.032 nan 8.280 nan 0.000 0.494 279 L N 0.648 121.890 121.223 0.031 0.000 2.263 279 L HA -0.129 4.211 4.340 0.000 0.000 0.216 279 L C 0.803 177.630 176.870 -0.071 0.000 1.111 279 L CA 0.962 55.781 54.840 -0.035 0.000 0.773 279 L CB -0.474 41.605 42.059 0.034 0.000 0.906 279 L HN 0.315 nan 8.230 nan 0.000 0.439 280 S N -2.361 113.306 115.700 -0.056 0.000 2.593 280 S HA 0.400 4.870 4.470 0.000 0.000 0.297 280 S C 0.535 175.091 174.600 -0.072 0.000 1.112 280 S CA -0.560 57.610 58.200 -0.051 0.000 1.043 280 S CB 1.878 65.063 63.200 -0.025 0.000 1.054 280 S HN 0.119 nan 8.310 nan 0.000 0.516 281 S N -0.010 115.650 115.700 -0.066 0.000 3.559 281 S HA -0.176 4.294 4.470 0.000 0.000 0.369 281 S C -0.230 174.309 174.600 -0.101 0.000 0.987 281 S CA 1.352 59.511 58.200 -0.069 0.000 1.187 281 S CB -1.595 61.576 63.200 -0.048 0.000 0.914 281 S HN 1.003 nan 8.310 nan 0.000 0.480 282 E N 0.978 121.094 120.200 -0.141 0.000 2.235 282 E HA 0.465 4.815 4.350 0.000 0.000 0.252 282 E C -0.719 175.807 176.600 -0.124 0.000 0.886 282 E CA -0.498 55.780 56.400 -0.203 0.000 0.767 282 E CB 0.820 30.247 29.700 -0.454 0.000 1.205 282 E HN 0.391 nan 8.360 nan 0.000 0.421 283 E N 2.699 122.841 120.200 -0.097 0.000 2.130 283 E HA 0.167 4.517 4.350 0.000 0.000 0.284 283 E C -0.090 176.456 176.600 -0.090 0.000 1.018 283 E CA -0.154 56.193 56.400 -0.089 0.000 0.817 283 E CB 1.386 31.020 29.700 -0.109 0.000 1.078 283 E HN 0.577 nan 8.360 nan 0.000 0.396 284 S N 2.976 118.649 115.700 -0.045 0.000 2.497 284 S HA 0.098 4.568 4.470 0.000 0.000 0.221 284 S C 0.362 174.855 174.600 -0.179 0.000 1.037 284 S CA -0.095 58.098 58.200 -0.011 0.000 0.920 284 S CB 0.655 64.024 63.200 0.281 0.000 0.800 284 S HN 0.236 nan 8.310 nan 0.000 0.505 285 V N 1.391 121.243 119.914 -0.104 0.000 2.459 285 V HA 0.805 4.925 4.120 0.000 0.000 0.295 285 V C 0.294 176.297 176.094 -0.153 0.000 1.029 285 V CA 0.033 62.271 62.300 -0.103 0.000 0.874 285 V CB 0.971 32.773 31.823 -0.036 0.000 0.985 285 V HN 0.452 nan 8.190 nan 0.000 0.438 286 G N 3.203 111.889 108.800 -0.190 0.000 2.752 286 G HA2 0.522 4.482 3.960 0.000 0.000 0.298 286 G HA3 0.522 4.482 3.960 0.000 0.000 0.298 286 G C -1.287 173.411 174.900 -0.337 0.000 1.434 286 G CA -0.912 44.041 45.100 -0.244 0.000 1.004 286 G HN 0.700 nan 8.290 nan 0.000 0.560 287 L N 0.521 121.515 121.223 -0.382 0.000 3.460 287 L HA -0.181 4.159 4.340 0.000 0.000 0.626 287 L C 0.228 176.855 176.870 -0.406 0.000 1.036 287 L CA 0.196 54.676 54.840 -0.601 0.000 1.167 287 L CB -1.057 40.308 42.059 -1.157 0.000 1.331 287 L HN 0.586 nan 8.230 nan 0.000 0.754 288 L N 3.335 124.506 121.223 -0.087 0.000 2.397 288 L HA 0.365 4.705 4.340 0.000 0.000 0.271 288 L C 0.595 177.602 176.870 0.228 0.000 1.148 288 L CA -0.120 54.760 54.840 0.065 0.000 0.825 288 L CB 0.183 42.313 42.059 0.120 0.000 1.117 288 L HN 0.142 nan 8.230 nan 0.000 0.456 289 F N 0.584 120.730 119.950 0.326 0.000 2.429 289 F HA 0.205 4.732 4.527 -0.000 0.000 0.348 289 F C 1.000 176.875 175.800 0.125 0.000 1.109 289 F CA 0.216 58.376 58.000 0.267 0.000 1.232 289 F CB 0.819 39.993 39.000 0.290 0.000 1.157 289 F HN 0.382 nan 8.300 nan 0.000 0.564 290 S N 0.897 116.669 115.700 0.119 0.000 2.462 290 S HA 0.602 5.072 4.470 0.000 0.000 0.294 290 S C 0.659 175.308 174.600 0.082 0.000 1.144 290 S CA 0.280 58.532 58.200 0.085 0.000 1.088 290 S CB 1.028 64.243 63.200 0.024 0.000 1.009 290 S HN 0.986 nan 8.310 nan 0.000 0.484 291 G N 1.826 110.719 108.800 0.155 0.000 2.901 291 G HA2 -0.095 3.865 3.960 0.000 0.000 0.194 291 G HA3 -0.095 3.865 3.960 0.000 0.000 0.194 291 G C -0.034 174.977 174.900 0.185 0.000 1.020 291 G CA 0.084 45.291 45.100 0.180 0.000 0.787 291 G HN 1.330 nan 8.290 nan 0.000 0.477 292 C N 2.311 121.722 119.300 0.185 0.000 3.097 292 C HA 0.606 5.066 4.460 0.000 0.000 0.422 292 C C 0.405 175.482 174.990 0.144 0.000 0.999 292 C CA 0.536 59.644 59.018 0.151 0.000 1.235 292 C CB 0.146 27.967 27.740 0.135 0.000 1.615 292 C HN 1.277 nan 8.230 nan 0.000 0.553 293 T N 2.592 117.218 114.554 0.121 0.000 2.919 293 T HA 0.579 4.929 4.350 0.000 0.000 0.302 293 T C 1.250 176.007 174.700 0.094 0.000 1.031 293 T CA 0.805 62.973 62.100 0.113 0.000 1.127 293 T CB 1.444 70.367 68.868 0.092 0.000 0.952 293 T HN 2.540 nan 8.240 nan 0.000 0.540 294 G N 1.846 110.700 108.800 0.090 0.000 2.796 294 G HA2 -0.215 3.745 3.960 0.000 0.000 0.198 294 G HA3 -0.215 3.745 3.960 0.000 0.000 0.198 294 G C 0.661 175.588 174.900 0.044 0.000 1.062 294 G CA 0.059 45.193 45.100 0.056 0.000 0.752 294 G HN 0.642 nan 8.290 nan 0.000 0.487 295 I N 2.324 122.926 120.570 0.053 0.000 2.226 295 I HA 0.008 4.178 4.170 0.000 0.000 0.245 295 I C 2.216 178.392 176.117 0.098 0.000 1.100 295 I CA 2.125 63.425 61.300 -0.001 0.000 1.374 295 I CB -0.584 37.397 38.000 -0.032 0.000 1.057 295 I HN 0.435 nan 8.210 nan 0.000 0.413 296 N N 0.047 118.859 118.700 0.187 0.000 2.270 296 N HA -0.154 4.586 4.740 0.000 0.000 0.181 296 N C 1.265 176.858 175.510 0.137 0.000 1.016 296 N CA 0.912 54.090 53.050 0.214 0.000 0.870 296 N CB -0.028 38.585 38.487 0.210 0.000 0.979 296 N HN 0.291 nan 8.380 nan 0.000 0.431 297 D N 0.744 121.204 120.400 0.101 0.000 2.144 297 D HA -0.078 4.562 4.640 0.000 0.000 0.200 297 D C 1.444 177.789 176.300 0.074 0.000 0.978 297 D CA 1.118 55.164 54.000 0.078 0.000 0.833 297 D CB 0.063 40.899 40.800 0.060 0.000 0.961 297 D HN 0.252 nan 8.370 nan 0.000 0.470 298 K N -0.539 119.899 120.400 0.064 0.000 2.314 298 K HA 0.038 4.358 4.320 0.000 0.000 0.198 298 K C 1.712 178.362 176.600 0.084 0.000 1.045 298 K CA 1.050 57.370 56.287 0.054 0.000 0.988 298 K CB 0.479 32.989 32.500 0.016 0.000 0.783 298 K HN 0.197 nan 8.250 nan 0.000 0.484 299 T N -2.384 112.237 114.554 0.112 0.000 2.959 299 T HA 0.193 4.543 4.350 0.000 0.000 0.254 299 T C 0.903 175.707 174.700 0.173 0.000 1.003 299 T CA -0.299 61.893 62.100 0.153 0.000 0.950 299 T CB 0.128 69.095 68.868 0.165 0.000 1.090 299 T HN 0.125 nan 8.240 nan 0.000 0.503 300 L N 0.805 122.125 121.223 0.160 0.000 4.291 300 L HA -0.122 4.218 4.340 0.000 0.000 0.413 300 L C 1.029 177.936 176.870 0.061 0.000 1.162 300 L CA 0.411 55.317 54.840 0.111 0.000 0.961 300 L CB -1.977 40.154 42.059 0.119 0.000 2.095 300 L HN 1.033 nan 8.230 nan 0.000 0.838 301 G N -1.349 107.561 108.800 0.182 0.000 2.660 301 G HA2 0.194 4.154 3.960 0.000 0.000 0.215 301 G HA3 0.194 4.154 3.960 0.000 0.000 0.215 301 G C -0.281 174.636 174.900 0.028 0.000 1.345 301 G CA -0.339 44.811 45.100 0.082 0.000 0.877 301 G HN 1.347 nan 8.290 nan 0.000 0.549 302 A N 0.043 122.683 122.820 -0.299 0.000 2.267 302 A HA 0.817 5.137 4.320 0.000 0.000 0.315 302 A C 0.360 177.748 177.584 -0.327 0.000 1.297 302 A CA -0.089 51.790 52.037 -0.262 0.000 0.865 302 A CB 0.914 19.665 19.000 -0.415 0.000 1.165 302 A HN 0.844 nan 8.150 nan 0.000 0.513 303 R N 1.280 121.615 120.500 -0.274 0.000 2.441 303 R HA 0.478 4.818 4.340 0.000 0.000 0.284 303 R C 1.048 177.210 176.300 -0.230 0.000 1.070 303 R CA 0.829 56.754 56.100 -0.291 0.000 1.047 303 R CB 0.993 31.084 30.300 -0.348 0.000 1.016 303 R HN 0.859 nan 8.270 nan 0.000 0.477 304 G N 0.152 108.821 108.800 -0.218 0.000 2.554 304 G HA2 0.346 4.306 3.960 0.000 0.000 0.238 304 G HA3 0.346 4.306 3.960 0.000 0.000 0.238 304 G C 0.766 175.575 174.900 -0.151 0.000 1.259 304 G CA 0.062 45.049 45.100 -0.189 0.000 0.843 304 G HN 0.761 nan 8.290 nan 0.000 0.582 305 G N 0.120 108.828 108.800 -0.155 0.000 2.184 305 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 305 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 305 G C 0.317 175.160 174.900 -0.095 0.000 0.975 305 G CA 0.792 45.817 45.100 -0.126 0.000 0.642 305 G HN 0.798 nan 8.290 nan 0.000 0.536 306 E N -0.821 119.321 120.200 -0.097 0.000 2.227 306 E HA 0.595 4.945 4.350 0.000 0.000 0.268 306 E C -0.467 176.114 176.600 -0.033 0.000 0.990 306 E CA -0.783 55.587 56.400 -0.051 0.000 0.856 306 E CB 2.139 31.809 29.700 -0.050 0.000 1.159 306 E HN 0.062 nan 8.360 nan 0.000 0.401 307 V N 4.446 124.364 119.914 0.006 0.000 2.313 307 V HA 0.218 4.338 4.120 0.000 0.000 0.278 307 V C -0.407 175.726 176.094 0.065 0.000 1.017 307 V CA -0.661 61.657 62.300 0.029 0.000 0.823 307 V CB 0.788 32.629 31.823 0.030 0.000 1.010 307 V HN 0.509 nan 8.190 nan 0.000 0.443 308 I N 5.631 126.263 120.570 0.103 0.000 2.342 308 I HA 0.404 4.574 4.170 0.000 0.000 0.291 308 I C 0.010 176.197 176.117 0.117 0.000 1.010 308 I CA -0.387 61.003 61.300 0.150 0.000 1.308 308 I CB 1.245 39.416 38.000 0.285 0.000 1.400 308 I HN 0.551 nan 8.210 nan 0.000 0.488 309 M N 7.465 127.107 119.600 0.069 0.000 2.167 309 M HA 0.457 4.937 4.480 0.000 0.000 0.333 309 M C -1.032 175.266 176.300 -0.004 0.000 1.030 309 M CA -0.406 54.914 55.300 0.035 0.000 0.963 309 M CB 1.352 33.959 32.600 0.012 0.000 1.589 309 M HN 0.284 nan 8.290 nan 0.000 0.431 310 V N 3.752 123.664 119.914 -0.003 0.000 2.555 310 V HA 0.857 4.977 4.120 0.000 0.000 0.302 310 V C -0.130 175.895 176.094 -0.115 0.000 1.038 310 V CA -0.422 61.838 62.300 -0.067 0.000 0.887 310 V CB 1.892 33.730 31.823 0.025 0.000 0.991 310 V HN 0.888 nan 8.190 nan 0.000 0.434 311 T N 2.277 116.723 114.554 -0.180 0.000 2.762 311 T HA 0.819 5.169 4.350 0.000 0.000 0.301 311 T C -0.949 173.606 174.700 -0.241 0.000 1.299 311 T CA 0.375 62.350 62.100 -0.209 0.000 1.005 311 T CB 1.907 70.667 68.868 -0.181 0.000 1.377 311 T HN 1.374 nan 8.240 nan 0.000 0.504 312 S N -0.352 115.191 115.700 -0.260 0.000 2.655 312 S HA 0.601 5.071 4.470 0.000 0.000 0.263 312 S C 0.297 174.743 174.600 -0.256 0.000 1.091 312 S CA -0.380 57.659 58.200 -0.268 0.000 0.865 312 S CB 0.087 63.158 63.200 -0.216 0.000 1.146 312 S HN 1.343 nan 8.310 nan 0.000 0.482 313 G N 0.512 109.184 108.800 -0.214 0.000 2.647 313 G HA2 0.441 4.401 3.960 0.000 0.000 0.271 313 G HA3 0.441 4.401 3.960 0.000 0.000 0.271 313 G C -0.029 174.836 174.900 -0.059 0.000 1.300 313 G CA 0.089 45.141 45.100 -0.081 0.000 0.997 313 G HN 1.122 nan 8.290 nan 0.000 0.533 314 S N -0.977 114.732 115.700 0.014 0.000 2.528 314 S HA 0.446 4.916 4.470 0.000 0.000 0.277 314 S C 1.212 175.812 174.600 0.001 0.000 1.297 314 S CA 0.827 59.042 58.200 0.025 0.000 1.052 314 S CB 0.211 63.461 63.200 0.083 0.000 0.917 314 S HN 2.045 nan 8.310 nan 0.000 0.492 315 G N 4.629 113.421 108.800 -0.013 0.000 2.305 315 G HA2 -0.257 3.703 3.960 0.000 0.000 0.287 315 G HA3 -0.257 3.703 3.960 0.000 0.000 0.287 315 G C 0.377 175.242 174.900 -0.059 0.000 1.036 315 G CA 0.775 45.858 45.100 -0.027 0.000 0.887 315 G HN 0.703 nan 8.290 nan 0.000 0.505 316 M N -0.956 118.598 119.600 -0.076 0.000 2.414 316 M HA 0.378 4.858 4.480 0.000 0.000 0.251 316 M C 1.915 178.149 176.300 -0.110 0.000 1.116 316 M CA 1.439 56.685 55.300 -0.089 0.000 1.056 316 M CB 0.698 33.249 32.600 -0.082 0.000 1.388 316 M HN 0.961 nan 8.290 nan 0.000 0.487 317 G N -0.291 108.447 108.800 -0.103 0.000 2.613 317 G HA2 -0.149 3.811 3.960 0.000 0.000 0.199 317 G HA3 -0.149 3.811 3.960 0.000 0.000 0.199 317 G C 0.766 175.652 174.900 -0.023 0.000 0.991 317 G CA -0.119 44.932 45.100 -0.081 0.000 0.756 317 G HN 0.286 nan 8.290 nan 0.000 0.515 318 K N 1.172 121.536 120.400 -0.060 0.000 1.988 318 K HA -0.134 4.186 4.320 0.000 0.000 0.221 318 K C 2.596 179.219 176.600 0.038 0.000 1.053 318 K CA 2.061 58.326 56.287 -0.036 0.000 0.959 318 K CB -0.483 31.942 32.500 -0.126 0.000 0.728 318 K HN 0.244 nan 8.250 nan 0.000 0.447 319 S N 0.576 116.277 115.700 0.002 0.000 2.380 319 S HA -0.185 4.285 4.470 0.000 0.000 0.229 319 S C 2.126 176.731 174.600 0.009 0.000 1.043 319 S CA 2.003 60.215 58.200 0.020 0.000 1.038 319 S CB -0.549 62.663 63.200 0.021 0.000 0.872 319 S HN 0.374 nan 8.310 nan 0.000 0.456 320 T N 1.658 116.212 114.554 -0.000 0.000 2.737 320 T HA -0.039 4.311 4.350 0.000 0.000 0.265 320 T C 1.408 176.087 174.700 -0.036 0.000 1.038 320 T CA 1.238 63.323 62.100 -0.026 0.000 1.144 320 T CB -0.474 68.387 68.868 -0.011 0.000 0.866 320 T HN 0.425 nan 8.240 nan 0.000 0.434 321 F N 1.765 121.667 119.950 -0.080 0.000 2.065 321 F HA -0.182 4.345 4.527 0.000 0.000 0.298 321 F C 2.333 178.073 175.800 -0.099 0.000 1.112 321 F CA 1.111 59.065 58.000 -0.077 0.000 1.212 321 F CB -0.790 38.174 39.000 -0.060 0.000 0.975 321 F HN -0.106 nan 8.300 nan 0.000 0.476 322 V N 0.902 120.836 119.914 0.033 0.000 2.332 322 V HA -0.326 3.794 4.120 0.000 0.000 0.248 322 V C 2.659 178.637 176.094 -0.193 0.000 1.055 322 V CA 2.429 64.702 62.300 -0.045 0.000 1.038 322 V CB -0.640 31.241 31.823 0.096 0.000 0.651 322 V HN 0.367 nan 8.190 nan 0.000 0.450 323 R N -0.828 119.579 120.500 -0.155 0.000 2.148 323 R HA -0.197 4.143 4.340 0.000 0.000 0.227 323 R C 2.331 178.443 176.300 -0.312 0.000 1.103 323 R CA 1.692 57.688 56.100 -0.173 0.000 0.983 323 R CB -0.124 30.101 30.300 -0.125 0.000 0.874 323 R HN 0.628 nan 8.270 nan 0.000 0.451 324 Q N -0.172 119.365 119.800 -0.438 0.000 2.046 324 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 324 Q C 1.878 177.514 176.000 -0.607 0.000 0.975 324 Q CA 1.444 56.901 55.803 -0.577 0.000 0.836 324 Q CB 0.143 28.515 28.738 -0.610 0.000 0.896 324 Q HN 0.194 nan 8.270 nan 0.000 0.428 325 Q N 0.081 119.409 119.800 -0.787 0.000 2.152 325 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 325 Q C 1.767 177.063 176.000 -1.174 0.000 0.985 325 Q CA 1.779 56.810 55.803 -1.286 0.000 0.863 325 Q CB -0.512 27.393 28.738 -1.389 0.000 0.904 325 Q HN 0.503 nan 8.270 nan 0.000 0.422 326 A N -0.255 122.253 122.820 -0.520 0.000 1.873 326 A HA -0.140 4.180 4.320 0.000 0.000 0.215 326 A C 2.023 179.659 177.584 0.087 0.000 1.186 326 A CA 1.353 53.338 52.037 -0.086 0.000 0.616 326 A CB -0.745 18.296 19.000 0.069 0.000 0.823 326 A HN 0.386 nan 8.150 nan 0.000 0.442 327 L N -0.719 120.478 121.223 -0.043 0.000 2.046 327 L HA -0.166 4.174 4.340 0.000 0.000 0.208 327 L C 2.528 179.455 176.870 0.095 0.000 1.077 327 L CA 2.547 57.416 54.840 0.049 0.000 0.747 327 L CB -0.476 41.497 42.059 -0.142 0.000 0.896 327 L HN 0.485 nan 8.230 nan 0.000 0.432 328 Q N -1.490 118.276 119.800 -0.055 0.000 2.083 328 Q HA -0.184 4.156 4.340 0.000 0.000 0.198 328 Q C 1.882 177.953 176.000 0.119 0.000 0.969 328 Q CA 1.879 57.700 55.803 0.030 0.000 0.838 328 Q CB -0.289 28.424 28.738 -0.041 0.000 0.900 328 Q HN 0.562 nan 8.270 nan 0.000 0.436 329 W N -0.698 120.602 121.300 0.000 0.000 2.388 329 W HA 0.187 4.847 4.660 -0.000 0.000 0.294 329 W C 2.050 178.515 176.519 -0.089 0.000 1.212 329 W CA 1.018 58.328 57.345 -0.058 0.000 1.271 329 W CB -1.140 28.264 29.460 -0.094 0.000 1.126 329 W HN 0.330 nan 8.180 nan 0.000 0.535 330 G N -0.840 108.028 108.800 0.114 0.000 2.484 330 G HA2 -0.063 3.897 3.960 0.000 0.000 0.218 330 G HA3 -0.063 3.897 3.960 0.000 0.000 0.218 330 G C 1.224 176.089 174.900 -0.058 0.000 1.130 330 G CA 1.501 46.464 45.100 -0.227 0.000 0.784 330 G HN 0.186 nan 8.290 nan 0.000 0.543 331 T N 0.411 115.026 114.554 0.102 0.000 2.589 331 T HA 0.452 4.802 4.350 0.000 0.000 0.178 331 T C 2.594 177.339 174.700 0.076 0.000 0.708 331 T CA 0.614 62.766 62.100 0.086 0.000 1.734 331 T CB -0.669 68.265 68.868 0.111 0.000 2.792 331 T HN 0.157 nan 8.240 nan 0.000 0.406 332 A N 1.182 124.060 122.820 0.098 0.000 1.957 332 A HA -0.243 4.077 4.320 0.000 0.000 0.224 332 A C 1.971 179.592 177.584 0.061 0.000 1.287 332 A CA 2.487 54.571 52.037 0.077 0.000 0.682 332 A CB -1.071 17.981 19.000 0.086 0.000 0.833 332 A HN 0.612 nan 8.150 nan 0.000 0.482 333 M N -0.682 118.968 119.600 0.084 0.000 2.475 333 M HA 0.255 4.735 4.480 0.000 0.000 0.261 333 M C 0.945 177.254 176.300 0.014 0.000 1.177 333 M CA 0.426 55.757 55.300 0.050 0.000 0.979 333 M CB 0.281 32.928 32.600 0.078 0.000 1.482 333 M HN 0.507 nan 8.290 nan 0.000 0.484 334 G N 2.715 111.522 108.800 0.012 0.000 2.066 334 G HA2 -0.222 3.738 3.960 0.000 0.000 0.238 334 G HA3 -0.222 3.738 3.960 0.000 0.000 0.238 334 G C -0.230 174.635 174.900 -0.058 0.000 0.641 334 G CA 0.516 45.599 45.100 -0.028 0.000 1.049 334 G HN 0.325 nan 8.290 nan 0.000 0.369 335 K N 0.837 121.191 120.400 -0.077 0.000 2.340 335 K HA 0.405 4.725 4.320 0.000 0.000 0.244 335 K C 0.285 176.803 176.600 -0.137 0.000 0.973 335 K CA -1.013 55.217 56.287 -0.096 0.000 0.828 335 K CB 1.738 34.181 32.500 -0.096 0.000 1.226 335 K HN 0.270 nan 8.250 nan 0.000 0.437 336 K N 1.493 121.828 120.400 -0.108 0.000 2.316 336 K HA 0.238 4.558 4.320 0.000 0.000 0.289 336 K C -0.451 176.107 176.600 -0.069 0.000 1.070 336 K CA -0.323 55.910 56.287 -0.089 0.000 0.928 336 K CB 0.709 33.173 32.500 -0.059 0.000 1.039 336 K HN 0.202 nan 8.250 nan 0.000 0.480 337 V N 2.209 122.059 119.914 -0.107 0.000 2.398 337 V HA 0.371 4.491 4.120 0.000 0.000 0.286 337 V C 0.501 176.666 176.094 0.118 0.000 1.026 337 V CA -0.897 61.402 62.300 -0.003 0.000 0.868 337 V CB 1.719 33.517 31.823 -0.042 0.000 0.982 337 V HN 0.882 nan 8.190 nan 0.000 0.443 338 G N 4.945 113.829 108.800 0.139 0.000 2.370 338 G HA2 0.670 4.630 3.960 0.000 0.000 0.317 338 G HA3 0.670 4.630 3.960 0.000 0.000 0.317 338 G C -0.968 174.046 174.900 0.189 0.000 1.162 338 G CA -0.487 44.716 45.100 0.170 0.000 0.922 338 G HN 0.584 nan 8.290 nan 0.000 0.454 339 L N 1.736 123.088 121.223 0.215 0.000 2.317 339 L HA 0.672 5.012 4.340 0.000 0.000 0.281 339 L C 0.454 177.448 176.870 0.207 0.000 1.024 339 L CA -0.896 54.065 54.840 0.201 0.000 0.810 339 L CB 2.275 44.457 42.059 0.205 0.000 1.240 339 L HN 0.590 nan 8.230 nan 0.000 0.427 340 A N 4.857 127.785 122.820 0.180 0.000 3.159 340 A HA 0.520 4.840 4.320 0.000 0.000 0.330 340 A C -0.392 177.284 177.584 0.155 0.000 1.032 340 A CA -0.544 51.598 52.037 0.176 0.000 0.841 340 A CB 0.266 19.304 19.000 0.063 0.000 1.093 340 A HN 0.530 nan 8.150 nan 0.000 0.478 341 M N 2.782 122.497 119.600 0.192 0.000 2.319 341 M HA 0.211 4.691 4.480 0.000 0.000 0.343 341 M C 0.607 177.032 176.300 0.208 0.000 1.364 341 M CA -0.103 55.302 55.300 0.174 0.000 1.292 341 M CB -0.136 32.556 32.600 0.153 0.000 1.432 341 M HN 0.556 nan 8.290 nan 0.000 0.448 342 L N 0.724 122.049 121.223 0.170 0.000 2.551 342 L HA -0.035 4.305 4.340 0.000 0.000 0.228 342 L C 1.186 178.167 176.870 0.184 0.000 1.153 342 L CA 0.803 55.739 54.840 0.161 0.000 0.851 342 L CB -0.230 41.848 42.059 0.032 0.000 0.959 342 L HN 0.647 nan 8.230 nan 0.000 0.451 343 E N 0.422 120.749 120.200 0.212 0.000 2.558 343 E HA 0.092 4.442 4.350 0.000 0.000 0.205 343 E C -0.150 176.618 176.600 0.279 0.000 1.006 343 E CA -0.085 56.476 56.400 0.268 0.000 0.961 343 E CB 0.635 30.471 29.700 0.226 0.000 1.044 343 E HN 0.500 nan 8.360 nan 0.000 0.465 344 E N -0.282 120.064 120.200 0.242 0.000 2.375 344 E HA 0.264 4.614 4.350 0.000 0.000 0.280 344 E C -0.733 175.936 176.600 0.115 0.000 0.972 344 E CA -0.924 55.557 56.400 0.136 0.000 0.782 344 E CB 1.165 30.926 29.700 0.101 0.000 1.229 344 E HN -0.015 nan 8.360 nan 0.000 0.439 345 S N 1.064 116.782 115.700 0.029 0.000 2.562 345 S HA 0.058 4.528 4.470 0.000 0.000 0.281 345 S C 1.577 176.203 174.600 0.043 0.000 1.333 345 S CA -0.200 58.013 58.200 0.021 0.000 1.052 345 S CB 1.217 64.393 63.200 -0.041 0.000 0.884 345 S HN 1.035 nan 8.310 nan 0.000 0.506 346 V N 0.942 120.882 119.914 0.044 0.000 2.324 346 V HA -0.228 3.892 4.120 0.000 0.000 0.250 346 V C 2.411 178.528 176.094 0.038 0.000 1.060 346 V CA 2.039 64.364 62.300 0.042 0.000 1.042 346 V CB -1.380 30.455 31.823 0.020 0.000 0.650 346 V HN 0.973 nan 8.190 nan 0.000 0.450 347 E N 0.401 120.620 120.200 0.032 0.000 2.204 347 E HA -0.273 4.077 4.350 0.000 0.000 0.195 347 E C 2.011 178.649 176.600 0.064 0.000 0.990 347 E CA 1.789 58.221 56.400 0.053 0.000 0.821 347 E CB -0.390 29.326 29.700 0.027 0.000 0.750 347 E HN 0.823 nan 8.360 nan 0.000 0.477 348 E N 0.577 120.803 120.200 0.042 0.000 2.076 348 E HA -0.107 4.243 4.350 0.000 0.000 0.190 348 E C 2.273 178.909 176.600 0.060 0.000 0.979 348 E CA 1.704 58.129 56.400 0.043 0.000 0.807 348 E CB 0.011 29.723 29.700 0.021 0.000 0.761 348 E HN 0.430 nan 8.360 nan 0.000 0.454 349 T N -0.915 113.677 114.554 0.063 0.000 2.904 349 T HA 0.021 4.371 4.350 0.000 0.000 0.267 349 T C 1.995 176.743 174.700 0.080 0.000 1.059 349 T CA 0.997 63.134 62.100 0.062 0.000 1.137 349 T CB -0.039 68.871 68.868 0.070 0.000 0.879 349 T HN 0.114 nan 8.240 nan 0.000 0.467 350 A N 1.483 124.368 122.820 0.107 0.000 1.902 350 A HA -0.077 4.243 4.320 0.000 0.000 0.217 350 A C 2.340 180.082 177.584 0.262 0.000 1.181 350 A CA 1.864 54.028 52.037 0.210 0.000 0.623 350 A CB -0.940 18.154 19.000 0.156 0.000 0.818 350 A HN 0.727 nan 8.150 nan 0.000 0.443 351 E N -0.348 119.963 120.200 0.186 0.000 2.077 351 E HA -0.241 4.109 4.350 0.000 0.000 0.193 351 E C 1.298 177.971 176.600 0.123 0.000 0.989 351 E CA 1.393 57.897 56.400 0.175 0.000 0.800 351 E CB -0.137 29.633 29.700 0.117 0.000 0.746 351 E HN 0.543 nan 8.360 nan 0.000 0.452 352 D N 0.375 120.816 120.400 0.069 0.000 2.117 352 D HA -0.134 4.506 4.640 0.000 0.000 0.198 352 D C 2.182 178.461 176.300 -0.036 0.000 0.982 352 D CA 0.721 54.731 54.000 0.017 0.000 0.828 352 D CB -0.123 40.673 40.800 -0.007 0.000 0.967 352 D HN 0.257 nan 8.370 nan 0.000 0.464 353 L N 0.474 121.661 121.223 -0.059 0.000 2.046 353 L HA -0.155 4.185 4.340 0.000 0.000 0.208 353 L C 2.569 179.327 176.870 -0.187 0.000 1.077 353 L CA 0.722 55.444 54.840 -0.197 0.000 0.747 353 L CB -0.297 41.573 42.059 -0.314 0.000 0.896 353 L HN 0.015 nan 8.230 nan 0.000 0.432 354 I N -0.303 120.222 120.570 -0.075 0.000 2.113 354 I HA -0.229 3.941 4.170 0.000 0.000 0.238 354 I C 2.684 178.830 176.117 0.048 0.000 1.070 354 I CA 1.567 62.870 61.300 0.005 0.000 1.332 354 I CB -0.955 37.195 38.000 0.249 0.000 1.044 354 I HN 0.273 nan 8.210 nan 0.000 0.402 355 G N 1.045 109.906 108.800 0.102 0.000 2.529 355 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 355 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 355 G C 1.656 176.563 174.900 0.011 0.000 1.177 355 G CA 1.176 46.324 45.100 0.081 0.000 0.773 355 G HN 0.275 nan 8.290 nan 0.000 0.573 356 L N -0.093 121.120 121.223 -0.018 0.000 2.012 356 L HA -0.139 4.201 4.340 0.000 0.000 0.210 356 L C 2.541 179.539 176.870 0.213 0.000 1.073 356 L CA 2.649 57.470 54.840 -0.031 0.000 0.748 356 L CB -0.750 41.136 42.059 -0.288 0.000 0.891 356 L HN 0.497 nan 8.230 nan 0.000 0.431 357 H N -0.959 118.083 119.070 -0.046 0.000 2.422 357 H HA -0.121 4.436 4.556 0.000 0.000 0.298 357 H C 0.683 175.912 175.328 -0.165 0.000 1.098 357 H CA 1.593 57.605 56.048 -0.060 0.000 1.315 357 H CB 0.298 29.927 29.762 -0.221 0.000 1.382 357 H HN 0.428 nan 8.280 nan 0.000 0.523 358 N N 0.567 119.065 118.700 -0.337 0.000 2.279 358 N HA 0.035 4.775 4.740 0.000 0.000 0.226 358 N C -0.363 174.943 175.510 -0.339 0.000 1.126 358 N CA -0.138 52.539 53.050 -0.621 0.000 0.846 358 N CB 0.372 38.028 38.487 -1.386 0.000 1.050 358 N HN 0.164 nan 8.380 nan 0.000 0.502 359 R N -1.017 119.433 120.500 -0.083 0.000 3.516 359 R HA -0.130 4.210 4.340 0.000 0.000 0.271 359 R C -0.967 175.343 176.300 0.017 0.000 1.098 359 R CA 0.441 56.562 56.100 0.035 0.000 0.732 359 R CB -3.019 27.202 30.300 -0.130 0.000 1.152 359 R HN 0.107 nan 8.270 nan 0.000 0.455 360 V N -1.075 118.849 119.914 0.018 0.000 2.789 360 V HA 0.422 4.542 4.120 0.000 0.000 0.311 360 V C 0.943 177.084 176.094 0.078 0.000 1.073 360 V CA -1.168 61.163 62.300 0.052 0.000 0.921 360 V CB 2.650 34.524 31.823 0.085 0.000 1.009 360 V HN 0.064 nan 8.190 nan 0.000 0.426 361 R N 2.308 122.857 120.500 0.081 0.000 4.164 361 R HA 0.145 4.485 4.340 0.000 0.000 0.195 361 R C 1.048 177.407 176.300 0.098 0.000 1.712 361 R CA -0.321 55.831 56.100 0.087 0.000 1.457 361 R CB -0.119 30.236 30.300 0.092 0.000 1.387 361 R HN 0.729 nan 8.270 nan 0.000 0.785 362 L N 1.914 123.210 121.223 0.121 0.000 2.034 362 L HA -0.294 4.046 4.340 0.000 0.000 0.217 362 L C 2.432 179.362 176.870 0.101 0.000 1.077 362 L CA 2.024 56.951 54.840 0.145 0.000 0.769 362 L CB -0.400 41.777 42.059 0.196 0.000 0.890 362 L HN 0.388 nan 8.230 nan 0.000 0.435 363 R N -1.116 119.434 120.500 0.083 0.000 2.096 363 R HA -0.178 4.162 4.340 0.000 0.000 0.235 363 R C 1.612 177.943 176.300 0.051 0.000 1.127 363 R CA 1.356 57.492 56.100 0.059 0.000 0.968 363 R CB -0.070 30.261 30.300 0.051 0.000 0.861 363 R HN 0.409 nan 8.270 nan 0.000 0.440 364 Q N -0.153 119.682 119.800 0.059 0.000 2.329 364 Q HA 0.124 4.464 4.340 0.000 0.000 0.208 364 Q C -0.629 175.400 176.000 0.048 0.000 0.934 364 Q CA 0.194 56.028 55.803 0.052 0.000 0.951 364 Q CB 0.897 29.671 28.738 0.061 0.000 1.017 364 Q HN 0.025 nan 8.270 nan 0.000 0.490 365 S N -0.700 115.030 115.700 0.050 0.000 2.776 365 S HA 0.236 4.706 4.470 0.000 0.000 0.284 365 S C -0.493 174.128 174.600 0.035 0.000 1.160 365 S CA -0.686 57.541 58.200 0.045 0.000 1.051 365 S CB 0.729 63.965 63.200 0.060 0.000 1.037 365 S HN 0.061 nan 8.310 nan 0.000 0.485 366 D N 2.106 122.519 120.400 0.022 0.000 2.183 366 D HA -0.055 4.585 4.640 0.000 0.000 0.203 366 D C 2.090 178.394 176.300 0.006 0.000 0.969 366 D CA 1.512 55.517 54.000 0.009 0.000 0.842 366 D CB 0.170 40.972 40.800 0.003 0.000 0.957 366 D HN 0.605 nan 8.370 nan 0.000 0.484 367 S N 0.086 115.794 115.700 0.014 0.000 2.383 367 S HA -0.077 4.393 4.470 0.000 0.000 0.227 367 S C 1.992 176.601 174.600 0.015 0.000 1.026 367 S CA 0.352 58.559 58.200 0.012 0.000 0.981 367 S CB -0.480 62.730 63.200 0.017 0.000 0.818 367 S HN 0.228 nan 8.310 nan 0.000 0.472 368 L N 0.977 122.220 121.223 0.034 0.000 2.109 368 L HA -0.020 4.320 4.340 0.000 0.000 0.207 368 L C 2.561 179.445 176.870 0.023 0.000 1.086 368 L CA 1.293 56.163 54.840 0.050 0.000 0.760 368 L CB -0.258 41.862 42.059 0.102 0.000 0.910 368 L HN 0.327 nan 8.230 nan 0.000 0.437 369 K N -0.473 119.938 120.400 0.019 0.000 1.985 369 K HA -0.244 4.076 4.320 0.000 0.000 0.210 369 K C 2.158 178.727 176.600 -0.052 0.000 1.047 369 K CA 1.383 57.662 56.287 -0.013 0.000 0.932 369 K CB -0.322 32.169 32.500 -0.015 0.000 0.716 369 K HN 0.176 nan 8.250 nan 0.000 0.439 370 R N 1.292 121.767 120.500 -0.042 0.000 2.103 370 R HA -0.196 4.144 4.340 0.000 0.000 0.242 370 R C 1.912 178.178 176.300 -0.056 0.000 1.142 370 R CA 1.564 57.633 56.100 -0.051 0.000 0.960 370 R CB -0.003 30.276 30.300 -0.034 0.000 0.858 370 R HN 0.236 nan 8.270 nan 0.000 0.439 371 E N 0.954 121.126 120.200 -0.047 0.000 1.997 371 E HA -0.227 4.123 4.350 0.000 0.000 0.201 371 E C 2.077 178.618 176.600 -0.098 0.000 1.011 371 E CA 1.729 58.095 56.400 -0.056 0.000 0.847 371 E CB -0.608 29.071 29.700 -0.035 0.000 0.787 371 E HN 0.574 nan 8.360 nan 0.000 0.472 372 I N -0.952 119.527 120.570 -0.152 0.000 2.462 372 I HA -0.266 3.904 4.170 0.000 0.000 0.259 372 I C 2.306 178.341 176.117 -0.136 0.000 1.156 372 I CA 1.397 62.539 61.300 -0.263 0.000 1.417 372 I CB -0.389 37.349 38.000 -0.438 0.000 1.088 372 I HN 0.021 nan 8.210 nan 0.000 0.442 373 I N 0.996 121.502 120.570 -0.108 0.000 2.333 373 I HA -0.145 4.025 4.170 0.000 0.000 0.246 373 I C 2.445 178.524 176.117 -0.062 0.000 1.106 373 I CA 1.328 62.569 61.300 -0.098 0.000 1.411 373 I CB -0.108 37.798 38.000 -0.155 0.000 1.082 373 I HN 0.282 nan 8.210 nan 0.000 0.420 374 E N 0.623 120.785 120.200 -0.063 0.000 2.250 374 E HA -0.091 4.259 4.350 0.000 0.000 0.192 374 E C 1.392 177.967 176.600 -0.042 0.000 0.986 374 E CA 0.561 56.933 56.400 -0.047 0.000 0.849 374 E CB -0.087 29.588 29.700 -0.043 0.000 0.797 374 E HN 0.540 nan 8.360 nan 0.000 0.482 375 N N 0.352 119.018 118.700 -0.056 0.000 2.461 375 N HA -0.044 4.696 4.740 0.000 0.000 0.188 375 N C 1.236 176.712 175.510 -0.058 0.000 1.134 375 N CA 0.972 53.990 53.050 -0.053 0.000 0.878 375 N CB 0.791 39.242 38.487 -0.061 0.000 0.972 375 N HN 0.194 nan 8.380 nan 0.000 0.456 376 G N 1.369 110.136 108.800 -0.055 0.000 2.184 376 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 376 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 376 G C 0.890 175.733 174.900 -0.095 0.000 0.975 376 G CA 0.569 45.644 45.100 -0.042 0.000 0.642 376 G HN 0.446 nan 8.290 nan 0.000 0.536 377 K N -0.894 119.384 120.400 -0.203 0.000 2.283 377 K HA 0.082 4.402 4.320 0.000 0.000 0.202 377 K C 2.037 178.296 176.600 -0.567 0.000 1.048 377 K CA 1.173 57.197 56.287 -0.437 0.000 0.948 377 K CB -0.208 31.890 32.500 -0.669 0.000 0.742 377 K HN 0.437 nan 8.250 nan 0.000 0.458 378 F N 2.698 122.389 119.950 -0.432 0.000 2.095 378 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 378 F C 1.648 177.444 175.800 -0.007 0.000 1.104 378 F CA 1.675 59.536 58.000 -0.232 0.000 1.232 378 F CB -0.211 38.708 39.000 -0.136 0.000 0.987 378 F HN 0.037 nan 8.300 nan 0.000 0.475 379 D N -0.217 120.011 120.400 -0.287 0.000 2.144 379 D HA -0.182 4.458 4.640 0.000 0.000 0.200 379 D C 2.198 178.448 176.300 -0.084 0.000 0.978 379 D CA 1.177 55.010 54.000 -0.278 0.000 0.833 379 D CB -0.264 40.483 40.800 -0.089 0.000 0.961 379 D HN 0.508 nan 8.370 nan 0.000 0.470 380 Q N -0.262 119.513 119.800 -0.041 0.000 1.975 380 Q HA -0.171 4.169 4.340 0.000 0.000 0.205 380 Q C 2.269 178.402 176.000 0.221 0.000 0.990 380 Q CA 1.295 57.151 55.803 0.088 0.000 0.845 380 Q CB -0.075 28.727 28.738 0.108 0.000 0.913 380 Q HN 0.348 nan 8.270 nan 0.000 0.420 381 W N -0.092 121.192 121.300 -0.026 0.000 2.321 381 W HA -0.213 4.447 4.660 -0.000 0.000 0.306 381 W C 2.052 178.518 176.519 -0.088 0.000 1.217 381 W CA 0.523 57.853 57.345 -0.025 0.000 1.257 381 W CB -1.338 28.131 29.460 0.015 0.000 1.145 381 W HN 0.200 nan 8.180 nan 0.000 0.509 382 F N 1.791 121.697 119.950 -0.074 0.000 2.091 382 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 382 F C 2.029 177.820 175.800 -0.015 0.000 1.103 382 F CA 2.382 60.299 58.000 -0.138 0.000 1.228 382 F CB -0.375 38.339 39.000 -0.476 0.000 0.984 382 F HN -0.231 nan 8.300 nan 0.000 0.477 383 D N -0.102 120.375 120.400 0.128 0.000 2.085 383 D HA -0.162 4.478 4.640 0.000 0.000 0.199 383 D C 2.075 178.379 176.300 0.006 0.000 0.981 383 D CA 1.080 55.129 54.000 0.081 0.000 0.834 383 D CB -0.725 40.147 40.800 0.120 0.000 0.992 383 D HN 0.246 nan 8.370 nan 0.000 0.457 384 E N 0.254 120.485 120.200 0.052 0.000 2.394 384 E HA -0.164 4.186 4.350 0.000 0.000 0.202 384 E C 1.635 178.247 176.600 0.020 0.000 1.029 384 E CA 0.371 56.809 56.400 0.064 0.000 0.855 384 E CB 0.058 29.826 29.700 0.113 0.000 0.770 384 E HN 0.228 nan 8.360 nan 0.000 0.527 385 L N -1.997 119.122 121.223 -0.174 0.000 2.919 385 L HA 0.139 4.479 4.340 0.000 0.000 0.169 385 L C 1.529 178.172 176.870 -0.379 0.000 1.228 385 L CA 0.752 55.300 54.840 -0.488 0.000 0.862 385 L CB -0.856 40.667 42.059 -0.893 0.000 1.313 385 L HN -0.163 nan 8.230 nan 0.000 0.526 386 F N 1.309 121.060 119.950 -0.330 0.000 2.546 386 F HA 0.140 4.667 4.527 0.000 0.000 0.298 386 F C 2.323 178.006 175.800 -0.195 0.000 1.120 386 F CA 0.633 58.449 58.000 -0.308 0.000 1.456 386 F CB -1.654 36.920 39.000 -0.710 0.000 1.088 386 F HN 0.251 nan 8.300 nan 0.000 0.572 387 G N 0.912 109.706 108.800 -0.009 0.000 2.672 387 G HA2 -0.398 3.562 3.960 0.000 0.000 0.218 387 G HA3 -0.398 3.562 3.960 0.000 0.000 0.218 387 G C 1.429 176.355 174.900 0.043 0.000 1.238 387 G CA 1.346 46.463 45.100 0.028 0.000 0.791 387 G HN 0.324 nan 8.290 nan 0.000 0.606 388 N N 0.928 119.648 118.700 0.034 0.000 2.696 388 N HA 0.053 4.793 4.740 0.000 0.000 0.196 388 N C 0.484 176.012 175.510 0.030 0.000 1.220 388 N CA 0.933 53.999 53.050 0.027 0.000 0.940 388 N CB -0.132 38.360 38.487 0.009 0.000 0.999 388 N HN 0.399 nan 8.380 nan 0.000 0.447 389 D N -1.247 119.178 120.400 0.042 0.000 2.697 389 D HA -0.168 4.472 4.640 0.000 0.000 0.238 389 D C 0.356 176.664 176.300 0.014 0.000 1.152 389 D CA 1.276 55.290 54.000 0.024 0.000 0.666 389 D CB -1.146 39.702 40.800 0.080 0.000 1.037 389 D HN 0.473 nan 8.370 nan 0.000 0.423 390 T N -3.025 111.476 114.554 -0.088 0.000 3.022 390 T HA 0.258 4.608 4.350 0.000 0.000 0.250 390 T C 0.747 175.166 174.700 -0.469 0.000 1.060 390 T CA -0.237 61.721 62.100 -0.237 0.000 1.013 390 T CB 0.017 68.639 68.868 -0.410 0.000 0.982 390 T HN 0.154 nan 8.240 nan 0.000 0.508 391 F N 2.498 122.325 119.950 -0.204 0.000 2.443 391 F HA 0.588 5.115 4.527 -0.000 0.000 0.335 391 F C 0.630 176.007 175.800 -0.705 0.000 1.104 391 F CA -0.990 56.878 58.000 -0.220 0.000 1.013 391 F CB 1.043 40.059 39.000 0.027 0.000 1.136 391 F HN 0.134 nan 8.300 nan 0.000 0.470 392 H N 3.603 122.770 119.070 0.161 0.000 2.996 392 H HA 0.655 5.211 4.556 0.000 0.000 0.368 392 H C -1.520 173.875 175.328 0.112 0.000 1.185 392 H CA -0.866 55.231 56.048 0.083 0.000 1.160 392 H CB 2.283 32.060 29.762 0.025 0.000 1.820 392 H HN 0.374 nan 8.280 nan 0.000 0.547 393 L N 1.385 122.721 121.223 0.189 0.000 2.409 393 L HA 0.251 4.591 4.340 0.000 0.000 0.262 393 L C -0.410 176.575 176.870 0.192 0.000 0.992 393 L CA -0.938 54.011 54.840 0.182 0.000 0.817 393 L CB 1.059 43.192 42.059 0.123 0.000 1.350 393 L HN 0.496 nan 8.230 nan 0.000 0.411 394 Y N 0.791 121.156 120.300 0.109 0.000 2.357 394 Y HA 0.483 5.033 4.550 0.000 0.000 0.340 394 Y C -0.454 175.500 175.900 0.090 0.000 1.260 394 Y CA 0.204 58.364 58.100 0.100 0.000 1.425 394 Y CB 0.860 39.375 38.460 0.092 0.000 1.326 394 Y HN 0.691 nan 8.280 nan 0.000 0.580 395 D N 2.166 122.109 120.400 -0.761 0.000 2.896 395 D HA 0.434 5.074 4.640 0.000 0.000 0.241 395 D C -0.767 175.200 176.300 -0.554 0.000 1.188 395 D CA 0.117 53.850 54.000 -0.444 0.000 0.879 395 D CB 2.073 42.749 40.800 -0.207 0.000 1.553 395 D HN 0.640 nan 8.370 nan 0.000 0.515 396 S N 2.487 118.073 115.700 -0.189 0.000 7.248 396 S HA 0.065 4.535 4.470 0.000 0.000 0.060 396 S C -0.290 174.437 174.600 0.211 0.000 1.528 396 S CA 0.679 58.861 58.200 -0.030 0.000 0.935 396 S CB -1.022 62.142 63.200 -0.060 0.000 1.010 396 S HN 0.785 nan 8.310 nan 0.000 0.543 397 F N 0.251 120.246 119.950 0.074 0.000 2.002 397 F HA -0.052 4.475 4.527 0.000 0.000 0.532 397 F C -0.118 175.718 175.800 0.061 0.000 0.507 397 F CA 1.415 59.458 58.000 0.072 0.000 1.931 397 F CB -1.384 37.639 39.000 0.038 0.000 2.727 397 F HN 0.725 nan 8.300 nan 0.000 0.242 398 A N 2.851 125.704 122.820 0.054 0.000 2.539 398 A HA 0.437 4.757 4.320 0.000 0.000 0.306 398 A C 0.458 178.028 177.584 -0.024 0.000 1.392 398 A CA 0.349 52.375 52.037 -0.018 0.000 1.060 398 A CB -0.514 18.510 19.000 0.040 0.000 1.134 398 A HN 0.386 nan 8.150 nan 0.000 0.542 399 E N 0.801 120.931 120.200 -0.116 0.000 3.483 399 E HA -0.095 4.255 4.350 0.000 0.000 0.319 399 E C 0.455 177.051 176.600 -0.007 0.000 0.731 399 E CA 0.926 57.274 56.400 -0.086 0.000 1.104 399 E CB -0.072 29.568 29.700 -0.101 0.000 0.841 399 E HN 0.751 nan 8.360 nan 0.000 0.518 400 A N 3.817 126.638 122.820 0.001 0.000 2.312 400 A HA 0.267 4.587 4.320 0.000 0.000 0.328 400 A C 0.174 177.738 177.584 -0.032 0.000 1.158 400 A CA -0.662 51.389 52.037 0.022 0.000 0.821 400 A CB 1.272 20.259 19.000 -0.023 0.000 1.170 400 A HN 0.608 nan 8.150 nan 0.000 0.490 401 E N 1.013 121.202 120.200 -0.018 0.000 2.318 401 E HA 0.222 4.572 4.350 0.000 0.000 0.265 401 E C 0.563 177.136 176.600 -0.044 0.000 1.069 401 E CA -0.061 56.322 56.400 -0.029 0.000 0.893 401 E CB 1.093 30.784 29.700 -0.016 0.000 1.076 401 E HN 0.657 nan 8.360 nan 0.000 0.414 402 T N 3.113 117.643 114.554 -0.041 0.000 2.516 402 T HA -0.214 4.136 4.350 0.000 0.000 0.261 402 T C 1.054 175.723 174.700 -0.052 0.000 1.130 402 T CA 2.143 64.216 62.100 -0.044 0.000 1.193 402 T CB -0.424 68.427 68.868 -0.028 0.000 0.864 402 T HN 0.521 nan 8.240 nan 0.000 0.410 403 D N -0.095 120.281 120.400 -0.040 0.000 2.133 403 D HA -0.084 4.556 4.640 0.000 0.000 0.195 403 D C 2.310 178.581 176.300 -0.048 0.000 0.997 403 D CA 0.993 54.966 54.000 -0.046 0.000 0.840 403 D CB -0.155 40.626 40.800 -0.031 0.000 0.947 403 D HN 0.108 nan 8.370 nan 0.000 0.452 404 R N 0.139 120.620 120.500 -0.031 0.000 2.097 404 R HA -0.161 4.179 4.340 0.000 0.000 0.236 404 R C 2.044 178.334 176.300 -0.017 0.000 1.135 404 R CA 1.153 57.247 56.100 -0.009 0.000 0.934 404 R CB -0.930 29.375 30.300 0.009 0.000 0.846 404 R HN 0.206 nan 8.270 nan 0.000 0.431 405 L N 0.171 121.356 121.223 -0.063 0.000 1.943 405 L HA -0.138 4.202 4.340 0.000 0.000 0.215 405 L C 2.014 178.809 176.870 -0.126 0.000 1.074 405 L CA 1.838 56.596 54.840 -0.138 0.000 0.759 405 L CB -1.038 40.907 42.059 -0.191 0.000 0.888 405 L HN 0.301 nan 8.230 nan 0.000 0.433 406 L N 0.166 121.303 121.223 -0.143 0.000 2.030 406 L HA -0.338 4.002 4.340 0.000 0.000 0.222 406 L C 2.690 179.414 176.870 -0.244 0.000 1.082 406 L CA 2.491 57.190 54.840 -0.235 0.000 0.785 406 L CB -1.430 40.502 42.059 -0.212 0.000 0.895 406 L HN 0.473 nan 8.230 nan 0.000 0.439 407 A N -0.819 121.919 122.820 -0.135 0.000 1.884 407 A HA -0.305 4.015 4.320 0.000 0.000 0.219 407 A C 2.319 179.890 177.584 -0.022 0.000 1.197 407 A CA 2.357 54.345 52.037 -0.082 0.000 0.637 407 A CB -0.549 18.427 19.000 -0.039 0.000 0.827 407 A HN 0.463 nan 8.150 nan 0.000 0.450 408 K N -0.448 119.967 120.400 0.024 0.000 2.026 408 K HA -0.093 4.227 4.320 0.000 0.000 0.208 408 K C 2.014 178.682 176.600 0.114 0.000 1.048 408 K CA 1.442 57.813 56.287 0.141 0.000 0.929 408 K CB -0.568 32.067 32.500 0.224 0.000 0.713 408 K HN 0.530 nan 8.250 nan 0.000 0.439 409 L N 0.889 122.099 121.223 -0.022 0.000 1.971 409 L HA -0.242 4.098 4.340 0.000 0.000 0.215 409 L C 2.752 179.587 176.870 -0.057 0.000 1.072 409 L CA 1.514 56.330 54.840 -0.040 0.000 0.758 409 L CB -0.979 40.983 42.059 -0.161 0.000 0.889 409 L HN 0.217 nan 8.230 nan 0.000 0.433 410 A N -0.709 121.922 122.820 -0.314 0.000 1.958 410 A HA -0.315 4.005 4.320 0.000 0.000 0.221 410 A C 2.222 179.851 177.584 0.075 0.000 1.178 410 A CA 2.126 54.053 52.037 -0.183 0.000 0.642 410 A CB -1.023 17.828 19.000 -0.248 0.000 0.816 410 A HN 0.562 nan 8.150 nan 0.000 0.453 411 Y N 0.176 120.456 120.300 -0.034 0.000 2.181 411 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 411 Y C 2.276 178.183 175.900 0.013 0.000 1.146 411 Y CA 1.820 59.918 58.100 -0.003 0.000 1.164 411 Y CB -0.571 37.891 38.460 0.002 0.000 0.982 411 Y HN 0.327 nan 8.280 nan 0.000 0.515 412 M N -0.433 119.059 119.600 -0.181 0.000 2.080 412 M HA -0.212 4.268 4.480 0.000 0.000 0.260 412 M C 2.322 178.528 176.300 -0.158 0.000 1.068 412 M CA 2.155 57.301 55.300 -0.257 0.000 1.109 412 M CB -0.426 32.149 32.600 -0.042 0.000 1.342 412 M HN 0.109 nan 8.290 nan 0.000 0.405 413 R N 0.677 121.191 120.500 0.024 0.000 2.075 413 R HA -0.055 4.285 4.340 0.000 0.000 0.230 413 R C 2.029 178.333 176.300 0.006 0.000 1.140 413 R CA 2.598 58.737 56.100 0.065 0.000 0.928 413 R CB -0.972 29.485 30.300 0.261 0.000 0.834 413 R HN 0.233 nan 8.270 nan 0.000 0.429 414 S N -0.544 115.184 115.700 0.047 0.000 2.362 414 S HA 0.103 4.573 4.470 0.000 0.000 0.221 414 S C 1.841 176.443 174.600 0.003 0.000 1.032 414 S CA 0.861 59.084 58.200 0.039 0.000 0.973 414 S CB -0.604 62.649 63.200 0.089 0.000 0.849 414 S HN 0.635 nan 8.310 nan 0.000 0.465 415 G N 2.007 110.800 108.800 -0.012 0.000 2.464 415 G HA2 -0.077 3.883 3.960 0.000 0.000 0.214 415 G HA3 -0.077 3.883 3.960 0.000 0.000 0.214 415 G C 1.202 175.971 174.900 -0.219 0.000 1.218 415 G CA 0.551 45.639 45.100 -0.019 0.000 0.794 415 G HN 0.426 nan 8.290 nan 0.000 0.542 416 L N 0.616 121.549 121.223 -0.484 0.000 2.492 416 L HA 0.260 4.600 4.340 0.000 0.000 0.223 416 L C 1.758 178.462 176.870 -0.277 0.000 1.132 416 L CA 0.411 54.997 54.840 -0.423 0.000 0.850 416 L CB -0.347 41.316 42.059 -0.660 0.000 0.966 416 L HN 0.431 nan 8.230 nan 0.000 0.454 417 G N 0.365 109.047 108.800 -0.197 0.000 2.326 417 G HA2 -0.237 3.723 3.960 0.000 0.000 0.286 417 G HA3 -0.237 3.723 3.960 0.000 0.000 0.286 417 G C -0.030 174.797 174.900 -0.122 0.000 1.096 417 G CA -0.267 44.757 45.100 -0.126 0.000 1.003 417 G HN 0.283 nan 8.290 nan 0.000 0.503 418 C N 0.477 119.707 119.300 -0.116 0.000 2.536 418 C HA 0.389 4.849 4.460 0.000 0.000 0.396 418 C C 1.662 176.608 174.990 -0.072 0.000 1.279 418 C CA -0.241 58.728 59.018 -0.082 0.000 2.148 418 C CB 0.788 28.500 27.740 -0.047 0.000 2.584 418 C HN 0.642 nan 8.230 nan 0.000 0.579 419 D N 0.740 121.090 120.400 -0.084 0.000 2.240 419 D HA 0.034 4.674 4.640 0.000 0.000 0.206 419 D C 0.160 176.387 176.300 -0.123 0.000 0.963 419 D CA 1.275 55.204 54.000 -0.119 0.000 0.863 419 D CB 0.403 41.113 40.800 -0.150 0.000 0.973 419 D HN 0.381 nan 8.370 nan 0.000 0.501 420 V N 1.788 121.664 119.914 -0.063 0.000 2.735 420 V HA 0.375 4.495 4.120 0.000 0.000 0.310 420 V C -0.443 175.692 176.094 0.068 0.000 1.061 420 V CA -0.834 61.461 62.300 -0.008 0.000 0.913 420 V CB 3.025 34.896 31.823 0.081 0.000 1.005 420 V HN -0.080 nan 8.190 nan 0.000 0.428 421 I N 4.962 125.585 120.570 0.089 0.000 2.439 421 I HA 0.442 4.612 4.170 0.000 0.000 0.285 421 I C -0.654 175.556 176.117 0.155 0.000 1.021 421 I CA -0.459 60.921 61.300 0.134 0.000 1.091 421 I CB 1.844 39.946 38.000 0.169 0.000 1.242 421 I HN 0.413 nan 8.210 nan 0.000 0.439 422 I N 7.013 127.683 120.570 0.166 0.000 2.331 422 I HA 0.280 4.450 4.170 0.000 0.000 0.292 422 I C -0.206 175.995 176.117 0.141 0.000 0.998 422 I CA -0.761 60.635 61.300 0.161 0.000 1.267 422 I CB 1.682 39.775 38.000 0.154 0.000 1.386 422 I HN 0.301 nan 8.210 nan 0.000 0.476 423 L N 6.814 128.114 121.223 0.130 0.000 2.401 423 L HA 0.450 4.790 4.340 0.000 0.000 0.263 423 L C -0.569 176.372 176.870 0.117 0.000 1.004 423 L CA -0.353 54.552 54.840 0.108 0.000 0.881 423 L CB 0.876 42.993 42.059 0.097 0.000 1.219 423 L HN 0.394 nan 8.230 nan 0.000 0.441 424 D N 4.603 125.080 120.400 0.127 0.000 2.338 424 D HA 0.266 4.906 4.640 0.000 0.000 0.255 424 D C -0.484 175.958 176.300 0.236 0.000 1.237 424 D CA 1.021 55.111 54.000 0.149 0.000 0.883 424 D CB 0.067 40.952 40.800 0.141 0.000 1.087 424 D HN 0.590 nan 8.370 nan 0.000 0.485 425 H N 3.071 122.188 119.070 0.078 0.000 4.335 425 H HA -0.175 4.381 4.556 -0.000 0.000 0.315 425 H C -0.771 174.607 175.328 0.084 0.000 0.749 425 H CA 0.038 56.154 56.048 0.113 0.000 0.894 425 H CB -0.778 29.072 29.762 0.147 0.000 1.190 425 H HN 0.603 nan 8.280 nan 0.000 0.331 426 I N 3.875 124.680 120.570 0.392 0.000 3.531 426 I HA 0.136 4.306 4.170 0.000 0.000 0.341 426 I C 0.220 176.470 176.117 0.221 0.000 1.550 426 I CA 0.361 61.793 61.300 0.220 0.000 1.087 426 I CB -0.031 38.048 38.000 0.131 0.000 1.408 426 I HN 0.369 nan 8.210 nan 0.000 0.484 427 S N 0.647 116.545 115.700 0.330 0.000 2.559 427 S HA 0.394 4.864 4.470 0.000 0.000 0.226 427 S C 0.738 175.320 174.600 -0.030 0.000 1.030 427 S CA -0.172 58.131 58.200 0.171 0.000 0.956 427 S CB 0.430 63.818 63.200 0.312 0.000 0.900 427 S HN 0.291 nan 8.310 nan 0.000 0.510 428 I N 3.570 124.039 120.570 -0.168 0.000 2.243 428 I HA 0.095 4.265 4.170 0.000 0.000 0.297 428 I C 1.328 177.380 176.117 -0.110 0.000 1.161 428 I CA -0.369 60.798 61.300 -0.222 0.000 1.298 428 I CB 0.411 38.218 38.000 -0.322 0.000 1.475 428 I HN 0.079 nan 8.210 nan 0.000 0.561 429 V N 3.929 123.798 119.914 -0.075 0.000 2.326 429 V HA 0.099 4.219 4.120 0.000 0.000 0.237 429 V C 1.051 177.111 176.094 -0.057 0.000 1.044 429 V CA 0.245 62.515 62.300 -0.049 0.000 1.035 429 V CB -0.257 31.550 31.823 -0.027 0.000 0.675 429 V HN 0.417 nan 8.190 nan 0.000 0.470 430 V N 1.020 120.901 119.914 -0.056 0.000 5.999 430 V HA -0.066 4.054 4.120 0.000 0.000 0.275 430 V C -0.088 175.984 176.094 -0.036 0.000 0.606 430 V CA 1.034 63.304 62.300 -0.051 0.000 0.836 430 V CB -2.519 29.268 31.823 -0.060 0.000 0.869 430 V HN 1.340 nan 8.190 nan 0.000 0.497 431 S N 1.827 117.510 115.700 -0.029 0.000 2.552 431 S HA 0.788 5.258 4.470 0.000 0.000 0.272 431 S C 0.404 174.994 174.600 -0.017 0.000 1.150 431 S CA 0.210 58.397 58.200 -0.022 0.000 0.849 431 S CB 2.074 65.261 63.200 -0.021 0.000 1.113 431 S HN 2.380 nan 8.310 nan 0.000 0.458 432 A N 2.728 125.540 122.820 -0.014 0.000 1.860 432 A HA -0.014 4.306 4.320 0.000 0.000 0.246 432 A C 0.612 178.190 177.584 -0.010 0.000 1.217 432 A CA 1.101 53.132 52.037 -0.011 0.000 0.766 432 A CB -2.254 16.741 19.000 -0.008 0.000 1.122 432 A HN 1.834 nan 8.150 nan 0.000 0.316 433 S N 0.224 115.917 115.700 -0.012 0.000 2.510 433 S HA 0.556 5.026 4.470 0.000 0.000 0.279 433 S C 1.076 175.671 174.600 -0.009 0.000 1.284 433 S CA 0.191 58.384 58.200 -0.011 0.000 1.059 433 S CB 1.425 64.616 63.200 -0.014 0.000 0.901 433 S HN 2.207 nan 8.310 nan 0.000 0.491 434 G N 1.822 110.618 108.800 -0.007 0.000 2.665 434 G HA2 0.061 4.021 3.960 0.000 0.000 0.220 434 G HA3 0.061 4.021 3.960 0.000 0.000 0.220 434 G C -0.750 174.147 174.900 -0.004 0.000 1.002 434 G CA -0.716 44.380 45.100 -0.006 0.000 0.893 434 G HN 0.682 nan 8.290 nan 0.000 0.586 435 E N 1.450 121.648 120.200 -0.004 0.000 2.317 435 E HA 0.479 4.829 4.350 0.000 0.000 0.270 435 E C 0.433 177.031 176.600 -0.002 0.000 0.899 435 E CA -0.303 56.095 56.400 -0.003 0.000 0.814 435 E CB 1.703 31.402 29.700 -0.002 0.000 1.296 435 E HN 0.550 nan 8.360 nan 0.000 0.404 436 S N 2.789 118.488 115.700 -0.002 0.000 2.516 436 S HA -0.167 4.303 4.470 0.000 0.000 0.276 436 S C 0.216 174.816 174.600 -0.000 0.000 1.339 436 S CA -0.150 58.049 58.200 -0.001 0.000 1.013 436 S CB 0.138 63.338 63.200 -0.000 0.000 0.820 436 S HN 0.573 nan 8.310 nan 0.000 0.512 437 D N 1.538 121.938 120.400 0.000 0.000 7.273 437 D HA -0.143 4.497 4.640 0.000 0.000 0.120 437 D C 0.638 176.940 176.300 0.002 0.000 0.934 437 D CA 1.157 55.158 54.000 0.001 0.000 0.889 437 D CB -0.238 40.564 40.800 0.003 0.000 1.517 437 D HN 0.783 nan 8.370 nan 0.000 0.854 438 E N 2.007 122.208 120.200 0.001 0.000 2.527 438 E HA -0.149 4.201 4.350 0.000 0.000 0.204 438 E C 1.497 178.101 176.600 0.008 0.000 1.132 438 E CA 0.195 56.596 56.400 0.002 0.000 0.905 438 E CB 0.134 29.833 29.700 -0.002 0.000 0.875 438 E HN 0.394 nan 8.360 nan 0.000 0.548 439 R N 0.806 121.311 120.500 0.009 0.000 2.115 439 R HA -0.062 4.278 4.340 0.000 0.000 0.230 439 R C 2.226 178.534 176.300 0.013 0.000 1.111 439 R CA 0.678 56.786 56.100 0.013 0.000 0.976 439 R CB -0.022 30.285 30.300 0.012 0.000 0.870 439 R HN -0.076 nan 8.270 nan 0.000 0.445 440 K N 0.599 121.005 120.400 0.010 0.000 2.167 440 K HA -0.004 4.316 4.320 0.000 0.000 0.203 440 K C 1.920 178.527 176.600 0.011 0.000 1.052 440 K CA 1.016 57.309 56.287 0.010 0.000 0.956 440 K CB 0.145 32.649 32.500 0.007 0.000 0.735 440 K HN 0.070 nan 8.250 nan 0.000 0.451 441 M N 0.497 120.102 119.600 0.009 0.000 2.067 441 M HA -0.169 4.311 4.480 0.000 0.000 0.260 441 M C 2.337 178.645 176.300 0.014 0.000 1.069 441 M CA 1.118 56.422 55.300 0.008 0.000 1.117 441 M CB -1.153 31.448 32.600 0.002 0.000 1.334 441 M HN 0.061 nan 8.290 nan 0.000 0.407 442 I N 1.527 122.109 120.570 0.020 0.000 2.208 442 I HA -0.292 3.878 4.170 0.000 0.000 0.245 442 I C 1.755 177.890 176.117 0.030 0.000 1.097 442 I CA 1.894 63.212 61.300 0.030 0.000 1.363 442 I CB -0.555 37.467 38.000 0.036 0.000 1.051 442 I HN 0.240 nan 8.210 nan 0.000 0.413 443 D N 0.082 120.497 120.400 0.025 0.000 2.117 443 D HA -0.195 4.445 4.640 0.000 0.000 0.198 443 D C 1.944 178.258 176.300 0.024 0.000 0.982 443 D CA 1.143 55.158 54.000 0.024 0.000 0.828 443 D CB -0.725 40.087 40.800 0.020 0.000 0.967 443 D HN 0.417 nan 8.370 nan 0.000 0.464 444 N N 0.624 119.336 118.700 0.020 0.000 2.244 444 N HA -0.107 4.633 4.740 0.000 0.000 0.183 444 N C 1.823 177.347 175.510 0.023 0.000 1.016 444 N CA 0.234 53.295 53.050 0.019 0.000 0.866 444 N CB -0.010 38.485 38.487 0.013 0.000 0.980 444 N HN 0.101 nan 8.380 nan 0.000 0.430 445 L N 0.840 122.077 121.223 0.024 0.000 2.056 445 L HA 0.003 4.343 4.340 0.000 0.000 0.207 445 L C 2.217 179.114 176.870 0.044 0.000 1.078 445 L CA 1.264 56.121 54.840 0.028 0.000 0.749 445 L CB -0.732 41.342 42.059 0.025 0.000 0.901 445 L HN 0.058 nan 8.230 nan 0.000 0.433 446 M N -0.243 119.383 119.600 0.044 0.000 2.084 446 M HA -0.220 4.260 4.480 0.000 0.000 0.259 446 M C 2.419 178.752 176.300 0.054 0.000 1.072 446 M CA 2.504 57.835 55.300 0.051 0.000 1.107 446 M CB -1.614 31.011 32.600 0.042 0.000 1.299 446 M HN 0.609 nan 8.290 nan 0.000 0.413 447 T N -1.324 113.257 114.554 0.045 0.000 2.680 447 T HA -0.251 4.099 4.350 0.000 0.000 0.268 447 T C 1.879 176.614 174.700 0.059 0.000 1.033 447 T CA 1.960 64.087 62.100 0.045 0.000 1.152 447 T CB -0.437 68.452 68.868 0.034 0.000 0.859 447 T HN 0.362 nan 8.240 nan 0.000 0.452 448 K N 0.564 121.000 120.400 0.061 0.000 2.057 448 K HA 0.155 4.475 4.320 0.000 0.000 0.206 448 K C 2.432 179.115 176.600 0.139 0.000 1.050 448 K CA 1.238 57.571 56.287 0.077 0.000 0.935 448 K CB -0.367 32.160 32.500 0.045 0.000 0.715 448 K HN 0.350 nan 8.250 nan 0.000 0.439 449 L N 0.846 122.151 121.223 0.137 0.000 1.994 449 L HA -0.233 4.107 4.340 0.000 0.000 0.208 449 L C 2.482 179.446 176.870 0.157 0.000 1.071 449 L CA 1.240 56.202 54.840 0.203 0.000 0.745 449 L CB -0.428 41.718 42.059 0.144 0.000 0.892 449 L HN 0.086 nan 8.230 nan 0.000 0.431 450 K N 0.619 121.073 120.400 0.091 0.000 2.032 450 K HA -0.147 4.173 4.320 0.000 0.000 0.209 450 K C 1.889 178.517 176.600 0.047 0.000 1.048 450 K CA 1.836 58.153 56.287 0.049 0.000 0.927 450 K CB -0.952 31.573 32.500 0.042 0.000 0.712 450 K HN 0.247 nan 8.250 nan 0.000 0.441 451 G N 0.137 108.985 108.800 0.080 0.000 2.433 451 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 451 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 451 G C 1.459 176.434 174.900 0.125 0.000 1.186 451 G CA 0.865 46.015 45.100 0.085 0.000 0.779 451 G HN 0.405 nan 8.290 nan 0.000 0.543 452 F N 2.869 122.826 119.950 0.012 0.000 2.065 452 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 452 F C 2.689 178.493 175.800 0.008 0.000 1.112 452 F CA 1.365 59.372 58.000 0.011 0.000 1.212 452 F CB -0.884 38.124 39.000 0.012 0.000 0.975 452 F HN 0.255 nan 8.300 nan 0.000 0.476 453 A N 0.412 122.997 122.820 -0.391 0.000 1.851 453 A HA -0.265 4.055 4.320 0.000 0.000 0.216 453 A C 2.388 179.818 177.584 -0.258 0.000 1.195 453 A CA 2.120 53.860 52.037 -0.495 0.000 0.622 453 A CB -1.100 17.737 19.000 -0.272 0.000 0.831 453 A HN 0.506 nan 8.150 nan 0.000 0.444 454 K N 0.098 120.427 120.400 -0.119 0.000 2.074 454 K HA -0.187 4.133 4.320 0.000 0.000 0.209 454 K C 2.267 178.837 176.600 -0.050 0.000 1.048 454 K CA 2.037 58.286 56.287 -0.063 0.000 0.926 454 K CB -0.175 32.315 32.500 -0.017 0.000 0.713 454 K HN 0.660 nan 8.250 nan 0.000 0.444 455 S N -0.518 115.166 115.700 -0.028 0.000 2.362 455 S HA -0.113 4.357 4.470 0.000 0.000 0.221 455 S C 2.079 176.672 174.600 -0.011 0.000 1.032 455 S CA 1.353 59.555 58.200 0.003 0.000 0.973 455 S CB -0.710 62.522 63.200 0.053 0.000 0.849 455 S HN 0.508 nan 8.310 nan 0.000 0.465 456 T N -1.824 112.704 114.554 -0.042 0.000 2.985 456 T HA 0.412 4.762 4.350 0.000 0.000 0.266 456 T C 1.778 176.419 174.700 -0.097 0.000 1.076 456 T CA 0.848 62.922 62.100 -0.043 0.000 1.135 456 T CB -0.649 68.208 68.868 -0.018 0.000 0.890 456 T HN 1.154 nan 8.240 nan 0.000 0.480 457 G N 0.625 109.337 108.800 -0.147 0.000 2.157 457 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 457 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 457 G C 0.187 174.982 174.900 -0.176 0.000 0.979 457 G CA 0.062 45.080 45.100 -0.138 0.000 0.650 457 G HN 0.802 nan 8.290 nan 0.000 0.529 458 V N 0.354 120.123 119.914 -0.242 0.000 3.051 458 V HA 0.547 4.667 4.120 0.000 0.000 0.306 458 V C 1.001 176.957 176.094 -0.231 0.000 1.083 458 V CA -0.169 61.990 62.300 -0.235 0.000 1.104 458 V CB 1.672 33.330 31.823 -0.274 0.000 1.027 458 V HN 0.432 nan 8.190 nan 0.000 0.483 459 V N 6.623 126.422 119.914 -0.192 0.000 2.432 459 V HA 0.278 4.398 4.120 0.000 0.000 0.271 459 V C -0.048 175.988 176.094 -0.095 0.000 1.046 459 V CA -0.216 61.980 62.300 -0.174 0.000 0.945 459 V CB 1.096 32.766 31.823 -0.254 0.000 0.992 459 V HN 0.640 nan 8.190 nan 0.000 0.471 460 L N 7.388 128.572 121.223 -0.066 0.000 2.295 460 L HA 0.529 4.869 4.340 0.000 0.000 0.281 460 L C -0.363 176.558 176.870 0.085 0.000 1.018 460 L CA 0.154 54.997 54.840 0.004 0.000 0.841 460 L CB 1.515 43.552 42.059 -0.036 0.000 1.218 460 L HN 0.436 nan 8.230 nan 0.000 0.424 461 V N 5.974 125.976 119.914 0.146 0.000 2.350 461 V HA 0.513 4.633 4.120 0.000 0.000 0.276 461 V C -0.127 176.062 176.094 0.158 0.000 1.028 461 V CA -0.567 61.852 62.300 0.198 0.000 0.860 461 V CB 1.427 33.426 31.823 0.293 0.000 0.990 461 V HN 0.453 nan 8.190 nan 0.000 0.453 462 V N 6.367 126.360 119.914 0.131 0.000 2.680 462 V HA 0.562 4.682 4.120 0.000 0.000 0.309 462 V C -0.133 176.009 176.094 0.079 0.000 1.052 462 V CA -0.570 61.793 62.300 0.105 0.000 0.908 462 V CB 2.275 34.153 31.823 0.092 0.000 1.001 462 V HN 0.662 nan 8.190 nan 0.000 0.431 463 I N 3.388 123.996 120.570 0.063 0.000 2.607 463 I HA 0.753 4.923 4.170 0.000 0.000 0.305 463 I C -0.254 175.848 176.117 -0.025 0.000 0.995 463 I CA -0.426 60.873 61.300 -0.002 0.000 1.148 463 I CB 1.879 39.864 38.000 -0.025 0.000 1.323 463 I HN 0.892 nan 8.210 nan 0.000 0.461 464 C N 2.001 121.236 119.300 -0.109 0.000 3.239 464 C HA 0.530 4.990 4.460 0.000 0.000 0.317 464 C C -0.299 174.568 174.990 -0.204 0.000 1.310 464 C CA -0.849 58.122 59.018 -0.078 0.000 1.371 464 C CB 1.524 29.267 27.740 0.004 0.000 1.714 464 C HN 0.761 nan 8.230 nan 0.000 0.473 465 H N 0.126 119.106 119.070 -0.150 0.000 2.490 465 H HA 0.633 5.189 4.556 0.000 0.000 0.354 465 H C -0.428 174.862 175.328 -0.065 0.000 1.365 465 H CA 0.037 56.010 56.048 -0.125 0.000 1.413 465 H CB 0.944 30.641 29.762 -0.110 0.000 1.631 465 H HN 0.559 nan 8.280 nan 0.000 0.607 466 L N 0.801 122.071 121.223 0.078 0.000 2.330 466 L HA 0.344 4.684 4.340 0.000 0.000 0.271 466 L C 0.098 177.040 176.870 0.120 0.000 1.013 466 L CA -0.925 53.956 54.840 0.067 0.000 0.816 466 L CB 1.750 43.821 42.059 0.019 0.000 1.287 466 L HN 0.341 nan 8.230 nan 0.000 0.435 467 K N 1.454 121.920 120.400 0.110 0.000 2.326 467 K HA 0.091 4.411 4.320 0.000 0.000 0.275 467 K C -0.028 176.628 176.600 0.095 0.000 1.018 467 K CA -0.305 56.033 56.287 0.085 0.000 0.962 467 K CB 0.456 32.992 32.500 0.061 0.000 0.953 467 K HN 0.422 nan 8.250 nan 0.000 0.475 468 N N 4.575 123.310 118.700 0.058 0.000 2.406 468 N HA -0.000 4.740 4.740 0.000 0.000 0.265 468 N C -1.427 174.076 175.510 -0.012 0.000 1.203 468 N CA -1.180 51.887 53.050 0.028 0.000 0.945 468 N CB 0.835 39.335 38.487 0.022 0.000 1.165 468 N HN 0.456 nan 8.380 nan 0.000 0.485 469 P HA -0.137 nan 4.420 nan 0.000 0.216 469 P C -0.173 177.090 177.300 -0.062 0.000 1.153 469 P CA 0.956 64.003 63.100 -0.088 0.000 0.858 469 P CB 0.090 31.667 31.700 -0.206 0.000 0.789 470 D N 0.193 120.555 120.400 -0.064 0.000 2.813 470 D HA -0.161 4.479 4.640 0.000 0.000 0.218 470 D C 0.346 176.625 176.300 -0.035 0.000 1.240 470 D CA 1.101 55.076 54.000 -0.041 0.000 0.644 470 D CB -0.848 39.938 40.800 -0.023 0.000 0.966 470 D HN 0.191 nan 8.370 nan 0.000 0.398 471 K N 0.232 120.606 120.400 -0.044 0.000 3.152 471 K HA 0.440 4.760 4.320 0.000 0.000 0.206 471 K C 0.021 176.598 176.600 -0.038 0.000 1.284 471 K CA 0.337 56.605 56.287 -0.033 0.000 0.813 471 K CB -0.255 32.229 32.500 -0.027 0.000 1.185 471 K HN 0.358 nan 8.250 nan 0.000 0.550 472 G N 1.705 110.482 108.800 -0.038 0.000 2.250 472 G HA2 -0.045 3.915 3.960 0.000 0.000 0.252 472 G HA3 -0.045 3.915 3.960 0.000 0.000 0.252 472 G C -1.766 173.107 174.900 -0.043 0.000 1.325 472 G CA -0.819 44.259 45.100 -0.037 0.000 1.091 472 G HN 0.053 nan 8.290 nan 0.000 0.476 473 K N 0.519 120.892 120.400 -0.044 0.000 2.164 473 K HA 0.886 5.206 4.320 0.000 0.000 0.258 473 K C 0.127 176.683 176.600 -0.073 0.000 0.951 473 K CA 0.161 56.422 56.287 -0.043 0.000 0.844 473 K CB 1.523 34.010 32.500 -0.021 0.000 1.099 473 K HN 1.362 nan 8.250 nan 0.000 0.435 474 A N 1.043 123.812 122.820 -0.085 0.000 2.532 474 A HA 0.486 4.806 4.320 0.000 0.000 0.290 474 A C 0.392 177.942 177.584 -0.057 0.000 1.143 474 A CA -0.579 51.363 52.037 -0.159 0.000 0.728 474 A CB 0.398 19.207 19.000 -0.318 0.000 1.317 474 A HN 0.943 nan 8.150 nan 0.000 0.414 475 H N 0.504 119.569 119.070 -0.009 0.000 1.546 475 H HA -0.337 4.219 4.556 0.000 0.000 0.112 475 H C 1.626 176.943 175.328 -0.018 0.000 1.222 475 H CA 2.203 58.241 56.048 -0.016 0.000 1.852 475 H CB -0.159 29.591 29.762 -0.020 0.000 2.205 475 H HN 0.800 nan 8.280 nan 0.000 0.937 476 E N 1.289 121.562 120.200 0.121 0.000 2.267 476 E HA -0.170 4.180 4.350 0.000 0.000 0.197 476 E C 0.985 177.605 176.600 0.034 0.000 0.998 476 E CA 1.281 57.713 56.400 0.053 0.000 0.830 476 E CB -0.249 29.472 29.700 0.036 0.000 0.751 476 E HN 0.680 nan 8.360 nan 0.000 0.491 477 E N 0.558 120.779 120.200 0.035 0.000 2.423 477 E HA 0.302 4.652 4.350 0.000 0.000 0.198 477 E C 0.334 176.952 176.600 0.030 0.000 1.038 477 E CA 0.179 56.593 56.400 0.022 0.000 1.011 477 E CB 0.346 30.052 29.700 0.009 0.000 1.118 477 E HN 0.369 nan 8.360 nan 0.000 0.451 478 G N 2.029 110.856 108.800 0.044 0.000 2.568 478 G HA2 -0.311 3.649 3.960 0.000 0.000 0.222 478 G HA3 -0.311 3.649 3.960 0.000 0.000 0.222 478 G C -0.644 174.302 174.900 0.077 0.000 1.321 478 G CA -0.419 44.712 45.100 0.051 0.000 0.893 478 G HN 0.393 nan 8.290 nan 0.000 0.569 479 R N -1.249 119.294 120.500 0.073 0.000 1.442 479 R HA -0.090 4.250 4.340 0.000 0.000 0.413 479 R C -2.816 173.563 176.300 0.133 0.000 1.219 479 R CA 0.434 56.584 56.100 0.085 0.000 0.731 479 R CB -1.251 29.085 30.300 0.059 0.000 2.599 479 R HN 0.804 nan 8.270 nan 0.000 0.502 480 P HA 0.031 nan 4.420 nan 0.000 0.264 480 P C 0.401 177.754 177.300 0.088 0.000 1.193 480 P CA -0.138 62.996 63.100 0.058 0.000 0.763 480 P CB 1.129 32.850 31.700 0.034 0.000 0.810 481 V N 2.584 122.514 119.914 0.027 0.000 2.881 481 V HA 0.475 4.595 4.120 0.000 0.000 0.303 481 V C 0.074 176.175 176.094 0.011 0.000 1.070 481 V CA 0.185 62.494 62.300 0.015 0.000 1.074 481 V CB 1.093 32.792 31.823 -0.207 0.000 1.012 481 V HN 0.839 nan 8.190 nan 0.000 0.482 482 S N 4.554 120.273 115.700 0.032 0.000 2.570 482 S HA 0.513 4.983 4.470 0.000 0.000 0.286 482 S C 0.714 175.316 174.600 0.003 0.000 1.099 482 S CA -0.615 57.593 58.200 0.012 0.000 0.913 482 S CB 1.498 64.713 63.200 0.025 0.000 1.085 482 S HN 0.762 nan 8.310 nan 0.000 0.480 483 I N 1.531 122.098 120.570 -0.006 0.000 2.381 483 I HA -0.240 3.930 4.170 0.000 0.000 0.255 483 I C 2.776 178.896 176.117 0.005 0.000 1.140 483 I CA 1.867 63.164 61.300 -0.006 0.000 1.404 483 I CB -1.081 36.916 38.000 -0.005 0.000 1.075 483 I HN 0.959 nan 8.210 nan 0.000 0.433 484 T N -2.390 112.172 114.554 0.013 0.000 2.821 484 T HA -0.145 4.205 4.350 0.000 0.000 0.267 484 T C 1.477 176.195 174.700 0.029 0.000 1.046 484 T CA 1.211 63.322 62.100 0.019 0.000 1.139 484 T CB -0.371 68.509 68.868 0.019 0.000 0.871 484 T HN 0.217 nan 8.240 nan 0.000 0.454 485 D N 1.473 121.898 120.400 0.041 0.000 2.218 485 D HA 0.055 4.695 4.640 0.000 0.000 0.204 485 D C 0.837 177.166 176.300 0.048 0.000 0.976 485 D CA 0.282 54.324 54.000 0.070 0.000 0.853 485 D CB -0.618 40.259 40.800 0.128 0.000 0.939 485 D HN 0.439 nan 8.370 nan 0.000 0.481 486 L N 1.629 122.863 121.223 0.018 0.000 2.615 486 L HA -0.072 4.268 4.340 0.000 0.000 0.284 486 L C 1.385 178.272 176.870 0.029 0.000 1.237 486 L CA 0.288 55.133 54.840 0.009 0.000 0.905 486 L CB 0.304 42.362 42.059 -0.002 0.000 1.149 486 L HN -0.060 nan 8.230 nan 0.000 0.499 487 R N 1.938 122.463 120.500 0.042 0.000 2.774 487 R HA 0.311 4.651 4.340 0.000 0.000 0.269 487 R C 0.255 176.582 176.300 0.046 0.000 1.068 487 R CA 0.625 56.758 56.100 0.055 0.000 1.180 487 R CB 0.724 31.075 30.300 0.085 0.000 1.077 487 R HN 0.890 nan 8.270 nan 0.000 0.513 488 G N 1.061 109.887 108.800 0.042 0.000 3.285 488 G HA2 -0.229 3.731 3.960 0.000 0.000 0.685 488 G HA3 -0.229 3.731 3.960 0.000 0.000 0.685 488 G C -0.543 174.374 174.900 0.028 0.000 0.938 488 G CA -0.396 44.726 45.100 0.036 0.000 0.778 488 G HN 0.509 nan 8.290 nan 0.000 0.515 489 S N 1.465 117.180 115.700 0.024 0.000 2.571 489 S HA 0.368 4.838 4.470 0.000 0.000 0.297 489 S C 1.799 176.411 174.600 0.019 0.000 1.234 489 S CA 0.745 58.956 58.200 0.020 0.000 1.120 489 S CB 0.816 64.026 63.200 0.017 0.000 0.923 489 S HN 2.217 nan 8.310 nan 0.000 0.504 490 G N 2.959 111.769 108.800 0.018 0.000 2.093 490 G HA2 -0.165 3.795 3.960 0.000 0.000 0.268 490 G HA3 -0.165 3.795 3.960 0.000 0.000 0.268 490 G C 0.948 175.858 174.900 0.017 0.000 0.697 490 G CA 0.465 45.575 45.100 0.016 0.000 0.827 490 G HN 0.888 nan 8.290 nan 0.000 0.445 491 A N -0.188 122.643 122.820 0.020 0.000 1.956 491 A HA 0.286 4.606 4.320 0.000 0.000 0.212 491 A C 2.245 179.843 177.584 0.023 0.000 1.188 491 A CA 1.403 53.453 52.037 0.021 0.000 0.675 491 A CB -0.060 18.954 19.000 0.023 0.000 0.845 491 A HN 0.753 nan 8.150 nan 0.000 0.455 492 L N -0.035 121.203 121.223 0.025 0.000 2.240 492 L HA 0.110 4.450 4.340 0.000 0.000 0.211 492 L C 2.047 178.928 176.870 0.020 0.000 1.106 492 L CA 1.742 56.598 54.840 0.026 0.000 0.793 492 L CB -1.223 40.853 42.059 0.028 0.000 0.927 492 L HN 0.487 nan 8.230 nan 0.000 0.446 493 R N -0.196 120.313 120.500 0.015 0.000 2.377 493 R HA -0.071 4.269 4.340 0.000 0.000 0.207 493 R C 1.497 177.805 176.300 0.013 0.000 1.075 493 R CA 1.194 57.301 56.100 0.011 0.000 1.035 493 R CB -0.208 30.097 30.300 0.008 0.000 0.857 493 R HN 0.600 nan 8.270 nan 0.000 0.475 494 Q N -0.677 119.133 119.800 0.017 0.000 2.644 494 Q HA 0.137 4.477 4.340 0.000 0.000 0.220 494 Q C 1.620 177.634 176.000 0.023 0.000 0.866 494 Q CA -0.330 55.484 55.803 0.018 0.000 0.915 494 Q CB 0.178 28.926 28.738 0.017 0.000 1.191 494 Q HN 0.128 nan 8.270 nan 0.000 0.641 495 L N 1.635 122.873 121.223 0.025 0.000 2.079 495 L HA -0.030 4.310 4.340 0.000 0.000 0.210 495 L C 1.362 178.251 176.870 0.031 0.000 1.081 495 L CA 1.327 56.184 54.840 0.029 0.000 0.752 495 L CB -1.314 40.764 42.059 0.032 0.000 0.896 495 L HN 0.162 nan 8.230 nan 0.000 0.433 496 S N -0.790 114.928 115.700 0.031 0.000 2.565 496 S HA 0.101 4.571 4.470 0.000 0.000 0.276 496 S C 0.810 175.431 174.600 0.036 0.000 1.326 496 S CA -0.672 57.548 58.200 0.034 0.000 1.045 496 S CB 1.310 64.530 63.200 0.033 0.000 0.918 496 S HN 0.195 nan 8.310 nan 0.000 0.505 497 D N 1.696 122.122 120.400 0.043 0.000 2.162 497 D HA 0.076 4.716 4.640 0.000 0.000 0.205 497 D C 0.168 176.503 176.300 0.058 0.000 0.964 497 D CA 1.132 55.164 54.000 0.054 0.000 0.847 497 D CB -0.061 40.774 40.800 0.058 0.000 0.988 497 D HN 0.599 nan 8.370 nan 0.000 0.480 498 T N 1.283 115.870 114.554 0.056 0.000 2.886 498 T HA 0.473 4.823 4.350 0.000 0.000 0.292 498 T C -0.295 174.410 174.700 0.010 0.000 1.012 498 T CA -0.566 61.559 62.100 0.041 0.000 0.982 498 T CB 2.211 71.122 68.868 0.072 0.000 1.018 498 T HN -0.138 nan 8.240 nan 0.000 0.451 499 I N 4.515 125.068 120.570 -0.028 0.000 2.420 499 I HA 0.377 4.547 4.170 0.000 0.000 0.282 499 I C -0.660 175.386 176.117 -0.118 0.000 1.019 499 I CA -0.743 60.522 61.300 -0.058 0.000 1.130 499 I CB 1.353 39.325 38.000 -0.048 0.000 1.262 499 I HN 0.469 nan 8.210 nan 0.000 0.454 500 I N 5.120 125.589 120.570 -0.169 0.000 2.321 500 I HA 0.476 4.646 4.170 0.000 0.000 0.291 500 I C 0.597 176.543 176.117 -0.285 0.000 0.998 500 I CA -0.434 60.700 61.300 -0.278 0.000 1.227 500 I CB 1.403 39.148 38.000 -0.424 0.000 1.368 500 I HN 0.535 nan 8.210 nan 0.000 0.466 501 A N 7.585 130.245 122.820 -0.267 0.000 2.303 501 A HA 0.759 5.079 4.320 0.000 0.000 0.320 501 A C -0.747 176.670 177.584 -0.278 0.000 1.192 501 A CA -0.499 51.388 52.037 -0.250 0.000 0.821 501 A CB 0.889 19.774 19.000 -0.192 0.000 1.188 501 A HN 0.582 nan 8.150 nan 0.000 0.492 502 L N 2.434 123.487 121.223 -0.283 0.000 2.282 502 L HA 0.457 4.797 4.340 0.000 0.000 0.288 502 L C 0.131 176.895 176.870 -0.178 0.000 1.033 502 L CA 0.453 55.144 54.840 -0.248 0.000 0.807 502 L CB 1.427 43.329 42.059 -0.262 0.000 1.209 502 L HN 0.775 nan 8.230 nan 0.000 0.423 503 E N 4.252 124.375 120.200 -0.129 0.000 2.256 503 E HA 0.828 5.178 4.350 0.000 0.000 0.267 503 E C -0.957 175.623 176.600 -0.035 0.000 0.892 503 E CA -0.984 55.370 56.400 -0.076 0.000 0.775 503 E CB 2.689 32.359 29.700 -0.050 0.000 1.207 503 E HN 0.497 nan 8.360 nan 0.000 0.420 504 R N 1.140 121.630 120.500 -0.016 0.000 2.709 504 R HA 0.280 4.620 4.340 0.000 0.000 0.270 504 R C -1.684 174.617 176.300 0.003 0.000 1.038 504 R CA -0.883 55.214 56.100 -0.007 0.000 0.872 504 R CB 0.881 31.169 30.300 -0.019 0.000 1.259 504 R HN 0.495 nan 8.270 nan 0.000 0.473 505 N N 1.957 120.658 118.700 0.000 0.000 2.706 505 N HA 0.034 4.774 4.740 0.000 0.000 0.240 505 N C 0.143 175.652 175.510 -0.002 0.000 1.039 505 N CA -0.406 52.648 53.050 0.006 0.000 0.888 505 N CB 1.240 39.733 38.487 0.010 0.000 1.128 505 N HN 0.761 nan 8.380 nan 0.000 0.512 506 Q N 1.045 120.844 119.800 -0.002 0.000 2.297 506 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 506 Q C 0.396 176.395 176.000 -0.001 0.000 0.981 506 Q CA 1.139 56.939 55.803 -0.006 0.000 0.876 506 Q CB -0.054 28.678 28.738 -0.009 0.000 0.921 506 Q HN 0.460 nan 8.270 nan 0.000 0.446 507 Q N 0.712 120.513 119.800 0.003 0.000 2.211 507 Q HA 0.274 4.614 4.340 0.000 0.000 0.231 507 Q C -0.116 175.886 176.000 0.005 0.000 0.865 507 Q CA 0.082 55.888 55.803 0.004 0.000 0.997 507 Q CB 0.885 29.626 28.738 0.005 0.000 1.101 507 Q HN 0.446 nan 8.270 nan 0.000 0.468 508 G N -1.277 107.524 108.800 0.002 0.000 2.971 508 G HA2 0.142 4.102 3.960 0.000 0.000 0.235 508 G HA3 0.142 4.102 3.960 0.000 0.000 0.235 508 G C 0.070 174.971 174.900 0.001 0.000 1.351 508 G CA -0.396 44.706 45.100 0.002 0.000 1.039 508 G HN 0.085 nan 8.290 nan 0.000 0.563 509 D N -0.250 120.150 120.400 0.000 0.000 2.194 509 D HA -0.012 4.628 4.640 0.000 0.000 0.204 509 D C 0.940 177.236 176.300 -0.006 0.000 0.964 509 D CA 1.128 55.129 54.000 0.001 0.000 0.846 509 D CB 0.164 40.968 40.800 0.007 0.000 0.962 509 D HN 0.174 nan 8.370 nan 0.000 0.490 510 M N 0.549 120.135 119.600 -0.023 0.000 2.236 510 M HA 0.225 4.705 4.480 0.000 0.000 0.228 510 M C -2.156 174.124 176.300 -0.033 0.000 0.906 510 M CA -1.600 53.679 55.300 -0.036 0.000 0.761 510 M CB 2.335 34.885 32.600 -0.084 0.000 1.439 510 M HN -0.294 nan 8.290 nan 0.000 0.394 511 P HA -0.158 nan 4.420 nan 0.000 0.215 511 P C 0.607 177.907 177.300 -0.001 0.000 1.153 511 P CA 1.585 64.682 63.100 -0.006 0.000 0.853 511 P CB -0.086 31.615 31.700 0.002 0.000 0.788 512 N N -0.855 117.861 118.700 0.025 0.000 2.515 512 N HA -0.033 4.707 4.740 0.000 0.000 0.185 512 N C 0.407 175.952 175.510 0.058 0.000 1.109 512 N CA 0.156 53.249 53.050 0.072 0.000 0.903 512 N CB -1.131 37.443 38.487 0.145 0.000 0.969 512 N HN 0.137 nan 8.380 nan 0.000 0.450 513 L N 1.034 122.254 121.223 -0.006 0.000 2.360 513 L HA 0.359 4.699 4.340 0.000 0.000 0.276 513 L C -0.373 176.491 176.870 -0.010 0.000 1.121 513 L CA -0.452 54.361 54.840 -0.046 0.000 0.845 513 L CB 0.849 42.789 42.059 -0.198 0.000 1.143 513 L HN -0.005 nan 8.230 nan 0.000 0.452 514 V N 7.226 127.169 119.914 0.049 0.000 2.588 514 V HA 0.471 4.591 4.120 0.000 0.000 0.304 514 V C -0.987 175.154 176.094 0.077 0.000 1.042 514 V CA -0.830 61.498 62.300 0.047 0.000 0.877 514 V CB 1.905 33.743 31.823 0.026 0.000 0.996 514 V HN 0.845 nan 8.190 nan 0.000 0.425 515 L N 7.175 128.415 121.223 0.028 0.000 2.292 515 L HA 0.707 5.047 4.340 0.000 0.000 0.284 515 L C -0.920 175.830 176.870 -0.200 0.000 1.065 515 L CA -0.301 54.456 54.840 -0.139 0.000 0.806 515 L CB 1.627 43.655 42.059 -0.051 0.000 1.175 515 L HN 0.588 nan 8.230 nan 0.000 0.431 516 V N 6.063 125.808 119.914 -0.281 0.000 2.370 516 V HA 0.488 4.608 4.120 0.000 0.000 0.279 516 V C -0.012 175.937 176.094 -0.243 0.000 1.029 516 V CA -0.536 61.611 62.300 -0.254 0.000 0.870 516 V CB 1.341 33.029 31.823 -0.224 0.000 0.984 516 V HN 0.792 nan 8.190 nan 0.000 0.451 517 R N 4.279 124.648 120.500 -0.218 0.000 2.480 517 R HA 0.590 4.930 4.340 0.000 0.000 0.306 517 R C -1.497 174.705 176.300 -0.163 0.000 0.958 517 R CA -0.838 55.160 56.100 -0.170 0.000 0.861 517 R CB 1.447 31.666 30.300 -0.135 0.000 1.171 517 R HN 0.562 nan 8.270 nan 0.000 0.445 518 I N 5.508 126.000 120.570 -0.130 0.000 2.312 518 I HA 0.060 4.230 4.170 0.000 0.000 0.291 518 I C 0.726 176.795 176.117 -0.080 0.000 1.031 518 I CA -0.159 61.073 61.300 -0.113 0.000 1.293 518 I CB 1.510 39.459 38.000 -0.085 0.000 1.403 518 I HN 0.714 nan 8.210 nan 0.000 0.484 519 L N 5.943 127.118 121.223 -0.080 0.000 2.341 519 L HA 0.191 4.531 4.340 0.000 0.000 0.214 519 L C 0.635 177.484 176.870 -0.034 0.000 1.115 519 L CA 0.814 55.620 54.840 -0.056 0.000 0.820 519 L CB -0.705 41.317 42.059 -0.062 0.000 0.944 519 L HN 0.677 nan 8.230 nan 0.000 0.452 520 K N -1.544 118.838 120.400 -0.030 0.000 2.622 520 K HA 0.213 4.533 4.320 0.000 0.000 0.263 520 K C -1.914 174.690 176.600 0.007 0.000 0.947 520 K CA -0.558 55.725 56.287 -0.007 0.000 0.885 520 K CB 0.580 33.079 32.500 -0.001 0.000 1.362 520 K HN -0.211 nan 8.250 nan 0.000 0.413 521 C N 5.854 125.171 119.300 0.028 0.000 2.789 521 C HA 0.423 4.883 4.460 0.000 0.000 0.324 521 C C 1.458 176.499 174.990 0.085 0.000 1.042 521 C CA -0.588 58.468 59.018 0.064 0.000 1.396 521 C CB 0.495 28.278 27.740 0.072 0.000 1.870 521 C HN 1.145 nan 8.230 nan 0.000 0.470 522 R N 2.149 122.706 120.500 0.096 0.000 2.097 522 R HA -0.153 4.187 4.340 0.000 0.000 0.236 522 R C 1.715 178.092 176.300 0.128 0.000 1.135 522 R CA 2.343 58.500 56.100 0.095 0.000 0.934 522 R CB -0.423 29.937 30.300 0.100 0.000 0.846 522 R HN 0.786 nan 8.270 nan 0.000 0.431 523 F N 0.812 120.773 119.950 0.019 0.000 2.063 523 F HA -0.303 4.224 4.527 -0.000 0.000 0.298 523 F C 2.632 178.444 175.800 0.019 0.000 1.109 523 F CA 2.553 60.566 58.000 0.021 0.000 1.212 523 F CB -0.535 38.481 39.000 0.026 0.000 0.973 523 F HN 0.247 nan 8.300 nan 0.000 0.480 524 T N -3.305 111.356 114.554 0.179 0.000 3.044 524 T HA 0.273 4.623 4.350 0.000 0.000 0.255 524 T C 1.795 176.505 174.700 0.017 0.000 1.073 524 T CA 0.739 62.879 62.100 0.066 0.000 1.125 524 T CB -0.191 68.760 68.868 0.139 0.000 0.908 524 T HN 0.715 nan 8.240 nan 0.000 0.480 525 G N 1.586 110.405 108.800 0.033 0.000 2.155 525 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 525 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 525 G C -0.151 174.757 174.900 0.013 0.000 0.983 525 G CA 0.306 45.413 45.100 0.013 0.000 0.676 525 G HN 0.749 nan 8.290 nan 0.000 0.528 526 D N 1.507 121.923 120.400 0.026 0.000 2.456 526 D HA 0.519 5.159 4.640 0.000 0.000 0.219 526 D C 1.116 177.423 176.300 0.013 0.000 1.126 526 D CA 0.591 54.603 54.000 0.021 0.000 0.890 526 D CB 0.181 41.001 40.800 0.033 0.000 1.025 526 D HN 0.422 nan 8.370 nan 0.000 0.511 527 T N 0.034 114.589 114.554 0.001 0.000 2.889 527 T HA 0.879 5.229 4.350 0.000 0.000 0.278 527 T C 0.721 175.409 174.700 -0.019 0.000 0.995 527 T CA -0.062 62.031 62.100 -0.012 0.000 0.966 527 T CB 1.555 70.416 68.868 -0.012 0.000 1.237 527 T HN 0.580 nan 8.240 nan 0.000 0.591 528 G N -0.132 108.649 108.800 -0.032 0.000 2.409 528 G HA2 0.028 3.988 3.960 0.000 0.000 0.421 528 G HA3 0.028 3.988 3.960 0.000 0.000 0.421 528 G C -0.808 174.055 174.900 -0.062 0.000 1.259 528 G CA -0.627 44.451 45.100 -0.036 0.000 1.011 528 G HN 0.996 nan 8.290 nan 0.000 0.497 529 I N 2.057 122.589 120.570 -0.065 0.000 2.517 529 I HA 0.349 4.519 4.170 0.000 0.000 0.285 529 I C 1.767 177.815 176.117 -0.115 0.000 1.106 529 I CA 0.404 61.635 61.300 -0.114 0.000 1.402 529 I CB 1.199 39.126 38.000 -0.121 0.000 1.399 529 I HN 0.879 nan 8.210 nan 0.000 0.535 530 A N 5.444 128.177 122.820 -0.146 0.000 1.855 530 A HA 0.429 4.749 4.320 0.000 0.000 0.213 530 A C 1.097 178.615 177.584 -0.109 0.000 1.195 530 A CA 1.254 53.227 52.037 -0.107 0.000 0.610 530 A CB -0.264 18.668 19.000 -0.114 0.000 0.837 530 A HN 0.897 nan 8.150 nan 0.000 0.444 531 G N -3.415 105.251 108.800 -0.223 0.000 2.333 531 G HA2 0.431 4.391 3.960 0.000 0.000 0.288 531 G HA3 0.431 4.391 3.960 0.000 0.000 0.288 531 G C -1.452 173.197 174.900 -0.418 0.000 1.286 531 G CA -0.610 44.359 45.100 -0.218 0.000 0.865 531 G HN 0.229 nan 8.290 nan 0.000 0.506 532 Y N -0.520 119.828 120.300 0.081 0.000 2.567 532 Y HA 0.872 5.422 4.550 0.000 0.000 0.333 532 Y C 0.854 176.791 175.900 0.062 0.000 1.106 532 Y CA -0.779 57.360 58.100 0.065 0.000 1.157 532 Y CB 2.120 40.635 38.460 0.090 0.000 1.277 532 Y HN 0.501 nan 8.280 nan 0.000 0.490 533 M N 0.750 120.474 119.600 0.206 0.000 2.575 533 M HA 0.449 4.929 4.480 0.000 0.000 0.284 533 M C -1.584 174.796 176.300 0.134 0.000 1.253 533 M CA -0.766 54.629 55.300 0.159 0.000 0.861 533 M CB 3.229 35.923 32.600 0.156 0.000 1.733 533 M HN 0.577 nan 8.290 nan 0.000 0.462 534 E N 0.773 121.047 120.200 0.124 0.000 2.248 534 E HA 0.340 4.690 4.350 0.000 0.000 0.267 534 E C -2.006 174.681 176.600 0.145 0.000 0.877 534 E CA -0.729 55.737 56.400 0.110 0.000 0.759 534 E CB 3.166 32.906 29.700 0.067 0.000 1.182 534 E HN 0.520 nan 8.360 nan 0.000 0.418 535 Y N 2.455 122.781 120.300 0.044 0.000 2.350 535 Y HA 0.142 4.692 4.550 0.000 0.000 0.340 535 Y C -0.073 175.858 175.900 0.051 0.000 1.006 535 Y CA -0.390 57.741 58.100 0.051 0.000 1.166 535 Y CB 0.630 39.110 38.460 0.033 0.000 1.168 535 Y HN 0.507 nan 8.280 nan 0.000 0.502 536 N N 5.581 124.030 118.700 -0.417 0.000 2.439 536 N HA 0.075 4.815 4.740 0.000 0.000 0.243 536 N C 0.588 175.866 175.510 -0.387 0.000 1.088 536 N CA -0.190 52.695 53.050 -0.274 0.000 0.940 536 N CB 0.471 38.852 38.487 -0.177 0.000 1.180 536 N HN 0.725 nan 8.380 nan 0.000 0.505 537 K N 1.311 121.650 120.400 -0.102 0.000 2.360 537 K HA -0.133 4.187 4.320 0.000 0.000 0.201 537 K C 0.939 177.542 176.600 0.005 0.000 1.046 537 K CA 0.848 57.162 56.287 0.046 0.000 0.940 537 K CB 0.232 32.803 32.500 0.117 0.000 0.748 537 K HN 0.610 nan 8.250 nan 0.000 0.465 538 E N -0.448 119.730 120.200 -0.037 0.000 2.075 538 E HA -0.063 4.287 4.350 0.000 0.000 0.190 538 E C 2.016 178.607 176.600 -0.015 0.000 0.969 538 E CA 1.515 57.907 56.400 -0.014 0.000 0.815 538 E CB 0.052 29.743 29.700 -0.016 0.000 0.776 538 E HN 0.387 nan 8.360 nan 0.000 0.457 539 T N -3.370 111.162 114.554 -0.038 0.000 3.044 539 T HA 0.250 4.600 4.350 0.000 0.000 0.250 539 T C 1.472 176.221 174.700 0.082 0.000 1.081 539 T CA 0.817 62.940 62.100 0.039 0.000 1.040 539 T CB 0.430 69.319 68.868 0.035 0.000 0.962 539 T HN 0.225 nan 8.240 nan 0.000 0.506 540 G N 0.535 109.241 108.800 -0.156 0.000 2.155 540 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 540 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 540 G C -0.220 174.473 174.900 -0.345 0.000 0.983 540 G CA -0.050 44.869 45.100 -0.303 0.000 0.676 540 G HN 0.574 nan 8.290 nan 0.000 0.528 541 W N -0.903 120.162 121.300 -0.392 0.000 2.449 541 W HA 0.710 5.370 4.660 0.000 0.000 0.331 541 W C 0.136 176.532 176.519 -0.205 0.000 1.119 541 W CA -1.113 56.098 57.345 -0.223 0.000 1.240 541 W CB 0.924 30.288 29.460 -0.160 0.000 1.251 541 W HN -0.006 nan 8.180 nan 0.000 0.576 542 L N 3.745 125.059 121.223 0.151 0.000 2.302 542 L HA 0.223 4.563 4.340 0.000 0.000 0.285 542 L C -0.018 176.975 176.870 0.205 0.000 1.090 542 L CA -0.530 54.421 54.840 0.184 0.000 0.866 542 L CB -0.687 41.486 42.059 0.189 0.000 1.244 542 L HN 0.380 nan 8.230 nan 0.000 0.435 543 E N 5.721 126.013 120.200 0.155 0.000 2.313 543 E HA 0.344 4.694 4.350 0.000 0.000 0.272 543 E C -2.160 174.510 176.600 0.117 0.000 1.038 543 E CA -1.762 54.710 56.400 0.121 0.000 0.863 543 E CB 0.656 30.392 29.700 0.061 0.000 1.060 543 E HN 0.374 nan 8.360 nan 0.000 0.402 544 P HA -0.024 nan 4.420 nan 0.000 0.272 544 P C -0.735 176.631 177.300 0.110 0.000 1.230 544 P CA -0.142 63.027 63.100 0.116 0.000 0.788 544 P CB 1.157 32.918 31.700 0.102 0.000 0.949 545 S N 0.220 116.005 115.700 0.142 0.000 2.570 545 S HA 0.507 4.977 4.470 0.000 0.000 0.286 545 S C -0.752 173.952 174.600 0.173 0.000 1.099 545 S CA -0.614 57.671 58.200 0.141 0.000 0.913 545 S CB 0.814 64.099 63.200 0.143 0.000 1.085 545 S HN 0.460 nan 8.310 nan 0.000 0.480 546 S N 3.461 119.244 115.700 0.139 0.000 2.423 546 S HA 0.686 5.156 4.470 0.000 0.000 0.317 546 S C -0.851 173.839 174.600 0.151 0.000 1.065 546 S CA -0.484 57.794 58.200 0.129 0.000 1.111 546 S CB 0.293 63.539 63.200 0.077 0.000 0.968 546 S HN 0.788 nan 8.310 nan 0.000 0.474 547 Y N 1.784 122.054 120.300 -0.051 0.000 2.689 547 Y HA 0.646 5.196 4.550 -0.000 0.000 0.333 547 Y C -1.689 174.051 175.900 -0.267 0.000 1.208 547 Y CA -0.410 57.555 58.100 -0.224 0.000 1.055 547 Y CB 1.441 39.651 38.460 -0.416 0.000 1.304 547 Y HN 0.946 nan 8.280 nan 0.000 0.455 548 S N 1.439 116.337 115.700 -1.337 0.000 2.590 548 S HA 0.681 5.151 4.470 0.000 0.000 0.286 548 S C -0.808 173.248 174.600 -0.907 0.000 1.147 548 S CA -0.384 57.344 58.200 -0.787 0.000 0.963 548 S CB 0.847 63.861 63.200 -0.310 0.000 1.124 548 S HN 1.272 nan 8.310 nan 0.000 0.458 549 G N 0.000 108.532 108.800 -0.446 0.000 5.446 549 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 549 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 549 G CA 0.000 44.987 45.100 -0.189 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925