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 1xsl_1_A DATA FIRST_RESID 249 DATA SEQUENCE ATNHNLHITE KLEVLAKAYS VQGDKWRALG YAKAINALKS FHKPVTSYQE DATA SEQUENCE ACSIPGIGKR MAEKIIEILE SGHLRKLDHI SESVPVLELF SNIWGAGTKT DATA SEQUENCE AQMWYQQGFR SLEDIRSQAS LTTQQAIGLK HYSDFLERMP REEATEIEQT DATA SEQUENCE VQKAAQAFNS GLLCVACGSY RRGKATCGDV DVLITHPDGR SHRGIFSRLL DATA SEQUENCE DSLRQEGFLT DDLVSQEENG QQQKYLGVCR LPGPGRRHRR LDIIVVPYSE DATA SEQUENCE FACALLYFTG SAHFNRSMRA LAKTKGMSLS EHALSTAVVR NTHGCKVGPG DATA SEQUENCE RVLPTPTEKD VFRLLGLPYR EPAERDW 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.536 177.584 -0.079 0.000 1.274 249 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 249 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 250 T N 1.788 116.268 114.554 -0.123 0.000 2.932 250 T HA 0.215 4.567 4.350 0.004 0.000 0.312 250 T C 0.545 175.020 174.700 -0.376 0.000 1.071 250 T CA 0.617 62.585 62.100 -0.221 0.000 1.128 250 T CB 0.227 68.950 68.868 -0.242 0.000 0.984 250 T HN 0.739 nan 8.240 nan 0.000 0.549 251 N N 0.812 119.333 118.700 -0.298 0.000 2.422 251 N HA 0.104 4.846 4.740 0.004 0.000 0.266 251 N C 0.390 175.737 175.510 -0.272 0.000 1.007 251 N CA -0.413 52.492 53.050 -0.241 0.000 0.941 251 N CB 0.499 38.929 38.487 -0.095 0.000 1.115 251 N HN 0.547 nan 8.380 nan 0.000 0.492 252 H N 2.362 121.441 119.070 0.014 0.000 2.526 252 H HA 0.247 4.805 4.556 0.004 0.000 0.274 252 H C -0.334 175.015 175.328 0.034 0.000 0.999 252 H CA 0.097 56.153 56.048 0.014 0.000 1.157 252 H CB 0.282 30.037 29.762 -0.012 0.000 1.407 252 H HN 0.541 nan 8.280 nan 0.000 0.568 253 N N 1.112 119.880 118.700 0.113 0.000 2.679 253 N HA 0.016 4.758 4.740 0.004 0.000 0.302 253 N C 0.968 176.525 175.510 0.079 0.000 1.941 253 N CA -0.033 53.079 53.050 0.103 0.000 0.875 253 N CB 1.261 39.806 38.487 0.097 0.000 1.278 253 N HN 0.121 nan 8.380 nan 0.000 0.490 254 L N 1.142 122.414 121.223 0.081 0.000 1.973 254 L HA -0.076 4.266 4.340 0.004 0.000 0.208 254 L C 2.307 179.233 176.870 0.092 0.000 1.073 254 L CA 1.964 56.845 54.840 0.069 0.000 0.746 254 L CB -0.690 41.407 42.059 0.065 0.000 0.891 254 L HN 0.475 nan 8.230 nan 0.000 0.433 255 H N -0.501 118.592 119.070 0.038 0.000 2.518 255 H HA -0.152 4.406 4.556 0.003 0.000 0.294 255 H C 2.022 177.379 175.328 0.049 0.000 1.083 255 H CA 2.016 58.090 56.048 0.044 0.000 1.264 255 H CB 0.230 30.018 29.762 0.044 0.000 1.370 255 H HN 0.447 nan 8.280 nan 0.000 0.560 256 I N 0.040 120.688 120.570 0.131 0.000 2.364 256 I HA -0.182 3.991 4.170 0.004 0.000 0.241 256 I C 2.704 178.842 176.117 0.035 0.000 1.082 256 I CA 1.274 62.628 61.300 0.090 0.000 1.401 256 I CB -0.495 37.561 38.000 0.092 0.000 1.126 256 I HN 0.232 nan 8.210 nan 0.000 0.429 257 T N -1.544 113.030 114.554 0.033 0.000 2.929 257 T HA -0.137 4.215 4.350 0.004 0.000 0.271 257 T C 1.483 176.193 174.700 0.016 0.000 1.085 257 T CA 1.214 63.330 62.100 0.026 0.000 1.125 257 T CB -0.382 68.496 68.868 0.017 0.000 0.874 257 T HN 0.382 nan 8.240 nan 0.000 0.494 258 E N 1.173 121.364 120.200 -0.014 0.000 2.028 258 E HA -0.015 4.337 4.350 0.004 0.000 0.190 258 E C 2.409 178.978 176.600 -0.053 0.000 0.984 258 E CA 0.857 57.234 56.400 -0.038 0.000 0.800 258 E CB -0.033 29.620 29.700 -0.077 0.000 0.758 258 E HN 0.513 nan 8.360 nan 0.000 0.448 259 K N 0.591 120.937 120.400 -0.090 0.000 2.148 259 K HA -0.076 4.246 4.320 0.004 0.000 0.204 259 K C 2.137 178.737 176.600 0.000 0.000 1.050 259 K CA 0.756 57.003 56.287 -0.067 0.000 0.942 259 K CB -0.006 32.447 32.500 -0.079 0.000 0.724 259 K HN 0.113 nan 8.250 nan 0.000 0.446 260 L N 0.668 121.919 121.223 0.046 0.000 2.156 260 L HA -0.124 4.218 4.340 0.004 0.000 0.208 260 L C 1.999 178.931 176.870 0.103 0.000 1.095 260 L CA 1.072 55.990 54.840 0.130 0.000 0.770 260 L CB -0.274 41.890 42.059 0.174 0.000 0.914 260 L HN 0.201 nan 8.230 nan 0.000 0.439 261 E N -0.300 119.935 120.200 0.059 0.000 2.204 261 E HA -0.159 4.194 4.350 0.004 0.000 0.194 261 E C 2.234 178.832 176.600 -0.004 0.000 0.989 261 E CA 0.840 57.268 56.400 0.046 0.000 0.824 261 E CB 0.114 29.838 29.700 0.041 0.000 0.756 261 E HN 0.284 nan 8.360 nan 0.000 0.477 262 V N 0.969 120.864 119.914 -0.033 0.000 2.323 262 V HA -0.203 3.920 4.120 0.004 0.000 0.244 262 V C 2.153 178.164 176.094 -0.138 0.000 1.041 262 V CA 1.101 63.358 62.300 -0.072 0.000 1.025 262 V CB -0.234 31.546 31.823 -0.072 0.000 0.656 262 V HN 0.233 nan 8.190 nan 0.000 0.451 263 L N 0.744 121.865 121.223 -0.170 0.000 2.093 263 L HA -0.020 4.322 4.340 0.004 0.000 0.208 263 L C 2.431 179.034 176.870 -0.445 0.000 1.085 263 L CA 2.220 56.852 54.840 -0.347 0.000 0.755 263 L CB -0.964 40.920 42.059 -0.292 0.000 0.904 263 L HN 0.227 nan 8.230 nan 0.000 0.435 264 A N -0.437 122.208 122.820 -0.292 0.000 1.851 264 A HA -0.279 4.043 4.320 0.004 0.000 0.216 264 A C 2.367 179.906 177.584 -0.075 0.000 1.195 264 A CA 2.054 53.988 52.037 -0.172 0.000 0.622 264 A CB -0.716 18.307 19.000 0.038 0.000 0.831 264 A HN 0.383 nan 8.150 nan 0.000 0.444 265 K N 0.150 120.510 120.400 -0.066 0.000 2.074 265 K HA -0.081 4.241 4.320 0.004 0.000 0.209 265 K C 1.983 178.531 176.600 -0.088 0.000 1.048 265 K CA 1.786 58.044 56.287 -0.049 0.000 0.926 265 K CB -0.658 31.819 32.500 -0.039 0.000 0.713 265 K HN 0.375 nan 8.250 nan 0.000 0.444 266 A N -0.421 122.296 122.820 -0.172 0.000 1.865 266 A HA -0.170 4.152 4.320 0.004 0.000 0.217 266 A C 2.093 179.568 177.584 -0.181 0.000 1.191 266 A CA 1.723 53.626 52.037 -0.222 0.000 0.623 266 A CB -1.029 17.762 19.000 -0.348 0.000 0.826 266 A HN 0.399 nan 8.150 nan 0.000 0.444 267 Y N 0.141 120.351 120.300 -0.150 0.000 2.128 267 Y HA -0.176 4.377 4.550 0.004 0.000 0.284 267 Y C 3.197 179.036 175.900 -0.102 0.000 1.154 267 Y CA 1.109 59.132 58.100 -0.129 0.000 1.149 267 Y CB -0.972 37.391 38.460 -0.161 0.000 0.976 267 Y HN 0.357 nan 8.280 nan 0.000 0.505 268 S N -0.080 115.661 115.700 0.067 0.000 2.359 268 S HA -0.188 4.284 4.470 0.004 0.000 0.223 268 S C 2.236 176.819 174.600 -0.028 0.000 1.039 268 S CA 2.023 60.224 58.200 0.001 0.000 1.042 268 S CB -0.918 62.277 63.200 -0.008 0.000 0.915 268 S HN 0.339 nan 8.310 nan 0.000 0.439 269 V N -0.013 119.881 119.914 -0.034 0.000 2.913 269 V HA -0.006 4.116 4.120 0.004 0.000 0.260 269 V C 1.647 177.714 176.094 -0.046 0.000 1.098 269 V CA 1.646 63.922 62.300 -0.041 0.000 1.121 269 V CB -0.989 30.807 31.823 -0.046 0.000 0.714 269 V HN 0.559 nan 8.190 nan 0.000 0.487 270 Q N 0.718 120.496 119.800 -0.037 0.000 2.280 270 Q HA 0.387 4.730 4.340 0.004 0.000 0.201 270 Q C 1.714 177.700 176.000 -0.023 0.000 0.890 270 Q CA 0.523 56.306 55.803 -0.034 0.000 0.947 270 Q CB 0.735 29.461 28.738 -0.020 0.000 1.081 270 Q HN 0.880 nan 8.270 nan 0.000 0.502 271 G N 1.582 110.359 108.800 -0.038 0.000 2.213 271 G HA2 -0.235 3.727 3.960 0.004 0.000 0.236 271 G HA3 -0.235 3.727 3.960 0.004 0.000 0.236 271 G C 0.142 174.998 174.900 -0.073 0.000 0.991 271 G CA 0.066 45.129 45.100 -0.062 0.000 0.629 271 G HN 0.374 nan 8.290 nan 0.000 0.517 272 D N 1.812 122.196 120.400 -0.027 0.000 2.600 272 D HA 0.237 4.879 4.640 0.004 0.000 0.226 272 D C 1.963 178.211 176.300 -0.088 0.000 1.119 272 D CA 0.468 54.444 54.000 -0.041 0.000 1.051 272 D CB -0.152 40.638 40.800 -0.017 0.000 1.106 272 D HN 0.716 nan 8.370 nan 0.000 0.491 273 K N 0.235 120.502 120.400 -0.223 0.000 2.097 273 K HA -0.163 4.159 4.320 0.004 0.000 0.206 273 K C 1.713 178.144 176.600 -0.281 0.000 1.049 273 K CA 0.857 56.944 56.287 -0.334 0.000 0.933 273 K CB -0.350 31.802 32.500 -0.581 0.000 0.717 273 K HN 0.311 nan 8.250 nan 0.000 0.442 274 W N 1.668 122.966 121.300 -0.003 0.000 2.381 274 W HA -0.004 4.658 4.660 0.003 0.000 0.301 274 W C 2.748 179.272 176.519 0.008 0.000 1.205 274 W CA 0.684 58.029 57.345 0.001 0.000 1.285 274 W CB -0.087 29.364 29.460 -0.014 0.000 1.133 274 W HN 0.101 nan 8.180 nan 0.000 0.521 275 R N 0.986 121.588 120.500 0.171 0.000 2.096 275 R HA -0.139 4.203 4.340 0.004 0.000 0.235 275 R C 2.213 178.617 176.300 0.173 0.000 1.127 275 R CA 1.732 57.879 56.100 0.077 0.000 0.968 275 R CB -0.561 29.620 30.300 -0.200 0.000 0.861 275 R HN 0.105 nan 8.270 nan 0.000 0.440 276 A N 1.131 124.019 122.820 0.113 0.000 1.933 276 A HA -0.157 4.165 4.320 0.004 0.000 0.218 276 A C 2.025 179.744 177.584 0.224 0.000 1.175 276 A CA 1.278 53.411 52.037 0.160 0.000 0.628 276 A CB -0.615 18.429 19.000 0.074 0.000 0.814 276 A HN 0.401 nan 8.150 nan 0.000 0.444 277 L N 0.202 121.546 121.223 0.202 0.000 1.989 277 L HA -0.082 4.261 4.340 0.004 0.000 0.211 277 L C 2.464 179.484 176.870 0.251 0.000 1.071 277 L CA 2.517 57.505 54.840 0.246 0.000 0.749 277 L CB -1.186 41.059 42.059 0.311 0.000 0.890 277 L HN 0.317 nan 8.230 nan 0.000 0.431 278 G N -1.758 107.175 108.800 0.221 0.000 2.476 278 G HA2 -0.366 3.597 3.960 0.004 0.000 0.218 278 G HA3 -0.366 3.597 3.960 0.004 0.000 0.218 278 G C 1.460 176.417 174.900 0.095 0.000 1.164 278 G CA 1.275 46.451 45.100 0.127 0.000 0.768 278 G HN 0.483 nan 8.290 nan 0.000 0.560 279 Y N 1.265 121.615 120.300 0.083 0.000 2.097 279 Y HA -0.061 4.491 4.550 0.003 0.000 0.282 279 Y C 3.229 179.183 175.900 0.089 0.000 1.152 279 Y CA 1.311 59.461 58.100 0.082 0.000 1.136 279 Y CB -0.521 38.011 38.460 0.120 0.000 0.975 279 Y HN 0.270 nan 8.280 nan 0.000 0.498 280 A N -0.131 122.870 122.820 0.301 0.000 1.940 280 A HA -0.271 4.051 4.320 0.004 0.000 0.219 280 A C 2.239 179.979 177.584 0.259 0.000 1.176 280 A CA 2.057 54.264 52.037 0.284 0.000 0.631 280 A CB -0.693 18.510 19.000 0.338 0.000 0.814 280 A HN 0.469 nan 8.150 nan 0.000 0.446 281 K N -0.394 120.148 120.400 0.237 0.000 2.025 281 K HA -0.053 4.270 4.320 0.004 0.000 0.207 281 K C 2.200 178.724 176.600 -0.127 0.000 1.049 281 K CA 1.207 57.572 56.287 0.129 0.000 0.933 281 K CB -0.374 32.216 32.500 0.151 0.000 0.714 281 K HN 0.334 nan 8.250 nan 0.000 0.438 282 A N 1.457 124.226 122.820 -0.086 0.000 1.908 282 A HA -0.163 4.160 4.320 0.004 0.000 0.218 282 A C 2.099 179.589 177.584 -0.156 0.000 1.181 282 A CA 1.628 53.574 52.037 -0.152 0.000 0.627 282 A CB -0.654 18.238 19.000 -0.180 0.000 0.818 282 A HN 0.393 nan 8.150 nan 0.000 0.445 283 I N -0.011 120.508 120.570 -0.084 0.000 2.361 283 I HA -0.258 3.915 4.170 0.004 0.000 0.251 283 I C 2.521 178.539 176.117 -0.165 0.000 1.133 283 I CA 1.422 62.686 61.300 -0.061 0.000 1.413 283 I CB -0.439 37.589 38.000 0.046 0.000 1.073 283 I HN 0.571 nan 8.210 nan 0.000 0.424 284 N N 1.450 119.947 118.700 -0.339 0.000 2.080 284 N HA -0.194 4.548 4.740 0.004 0.000 0.189 284 N C 2.051 177.270 175.510 -0.485 0.000 1.036 284 N CA 1.566 54.228 53.050 -0.645 0.000 0.846 284 N CB 0.044 37.492 38.487 -1.732 0.000 1.015 284 N HN 0.295 nan 8.380 nan 0.000 0.423 285 A N 2.106 124.669 122.820 -0.428 0.000 1.873 285 A HA -0.153 4.170 4.320 0.004 0.000 0.218 285 A C 2.443 179.917 177.584 -0.184 0.000 1.193 285 A CA 1.256 53.122 52.037 -0.284 0.000 0.629 285 A CB -1.049 17.793 19.000 -0.263 0.000 0.826 285 A HN 0.396 nan 8.150 nan 0.000 0.447 286 L N -1.032 120.087 121.223 -0.173 0.000 2.081 286 L HA -0.258 4.084 4.340 0.004 0.000 0.212 286 L C 2.652 179.512 176.870 -0.016 0.000 1.080 286 L CA 1.964 56.750 54.840 -0.090 0.000 0.754 286 L CB -0.410 41.602 42.059 -0.079 0.000 0.893 286 L HN 0.437 nan 8.230 nan 0.000 0.433 287 K N -0.356 120.001 120.400 -0.072 0.000 2.062 287 K HA -0.077 4.245 4.320 0.004 0.000 0.205 287 K C 1.857 178.428 176.600 -0.048 0.000 1.051 287 K CA 1.570 57.820 56.287 -0.061 0.000 0.941 287 K CB -0.086 32.359 32.500 -0.091 0.000 0.719 287 K HN 0.306 nan 8.250 nan 0.000 0.440 288 S N 0.404 116.063 115.700 -0.069 0.000 2.660 288 S HA 0.101 4.574 4.470 0.004 0.000 0.227 288 S C 0.200 174.854 174.600 0.091 0.000 0.948 288 S CA -0.724 57.461 58.200 -0.026 0.000 0.948 288 S CB -0.688 62.458 63.200 -0.089 0.000 0.779 288 S HN 0.195 nan 8.310 nan 0.000 0.487 289 F N 4.326 124.228 119.950 -0.080 0.000 2.471 289 F HA 0.160 4.689 4.527 0.004 0.000 0.353 289 F C 2.068 177.855 175.800 -0.022 0.000 1.113 289 F CA -0.879 57.068 58.000 -0.088 0.000 1.262 289 F CB 0.684 39.604 39.000 -0.133 0.000 1.146 289 F HN 0.406 nan 8.300 nan 0.000 0.578 290 H N 4.022 122.909 119.070 -0.305 0.000 2.566 290 H HA 0.099 4.657 4.556 0.004 0.000 0.277 290 H C -0.739 174.334 175.328 -0.424 0.000 1.046 290 H CA 0.547 56.410 56.048 -0.309 0.000 1.172 290 H CB -0.276 29.339 29.762 -0.246 0.000 1.319 290 H HN 0.673 nan 8.280 nan 0.000 0.621 291 K N -1.735 118.216 120.400 -0.748 0.000 3.073 291 K HA 0.418 4.740 4.320 0.004 0.000 0.300 291 K C -3.650 172.780 176.600 -0.284 0.000 1.082 291 K CA -1.666 54.321 56.287 -0.501 0.000 0.803 291 K CB 0.518 32.703 32.500 -0.524 0.000 1.488 291 K HN -0.154 nan 8.250 nan 0.000 0.372 292 P HA 0.144 nan 4.420 nan 0.000 0.274 292 P C -0.889 176.489 177.300 0.130 0.000 1.231 292 P CA -0.647 62.490 63.100 0.061 0.000 0.790 292 P CB 0.718 32.423 31.700 0.008 0.000 0.951 293 V N 2.416 122.434 119.914 0.174 0.000 2.406 293 V HA 0.180 4.302 4.120 0.004 0.000 0.272 293 V C 1.213 177.355 176.094 0.081 0.000 1.043 293 V CA 0.348 62.742 62.300 0.156 0.000 0.915 293 V CB 0.706 32.568 31.823 0.066 0.000 0.988 293 V HN 0.751 nan 8.190 nan 0.000 0.466 294 T N -0.596 114.002 114.554 0.073 0.000 3.003 294 T HA 0.230 4.582 4.350 0.004 0.000 0.261 294 T C 0.511 175.240 174.700 0.050 0.000 1.003 294 T CA 0.355 62.484 62.100 0.049 0.000 0.917 294 T CB 0.289 69.179 68.868 0.037 0.000 1.084 294 T HN 0.717 nan 8.240 nan 0.000 0.522 295 S N -0.561 115.171 115.700 0.053 0.000 2.618 295 S HA 0.524 4.996 4.470 0.004 0.000 0.277 295 S C 0.160 174.808 174.600 0.079 0.000 1.138 295 S CA -0.939 57.304 58.200 0.072 0.000 0.844 295 S CB 1.305 64.548 63.200 0.071 0.000 1.127 295 S HN 0.093 nan 8.310 nan 0.000 0.474 296 Y N 1.093 121.386 120.300 -0.012 0.000 2.242 296 Y HA -0.104 4.449 4.550 0.004 0.000 0.291 296 Y C 2.701 178.582 175.900 -0.031 0.000 1.137 296 Y CA 2.257 60.343 58.100 -0.023 0.000 1.181 296 Y CB -0.113 38.337 38.460 -0.018 0.000 0.989 296 Y HN 0.914 nan 8.280 nan 0.000 0.527 297 Q N 0.386 120.307 119.800 0.202 0.000 2.084 297 Q HA -0.264 4.078 4.340 0.004 0.000 0.202 297 Q C 2.299 178.298 176.000 -0.000 0.000 0.978 297 Q CA 1.993 57.862 55.803 0.110 0.000 0.844 297 Q CB -0.283 28.515 28.738 0.100 0.000 0.898 297 Q HN 0.676 nan 8.270 nan 0.000 0.426 298 E N -0.260 119.941 120.200 0.002 0.000 2.038 298 E HA -0.256 4.096 4.350 0.004 0.000 0.195 298 E C 1.869 178.380 176.600 -0.149 0.000 1.000 298 E CA 1.220 57.606 56.400 -0.023 0.000 0.803 298 E CB -0.283 29.440 29.700 0.038 0.000 0.750 298 E HN 0.477 nan 8.360 nan 0.000 0.448 299 A N 0.683 123.385 122.820 -0.196 0.000 1.892 299 A HA -0.259 4.063 4.320 0.004 0.000 0.218 299 A C 2.484 179.877 177.584 -0.318 0.000 1.188 299 A CA 1.730 53.583 52.037 -0.307 0.000 0.631 299 A CB -1.155 17.652 19.000 -0.320 0.000 0.822 299 A HN 0.581 nan 8.150 nan 0.000 0.447 300 C N 0.370 119.489 119.300 -0.301 0.000 2.430 300 C HA -0.025 4.437 4.460 0.004 0.000 0.288 300 C C 3.138 178.033 174.990 -0.158 0.000 1.448 300 C CA 1.199 60.074 59.018 -0.238 0.000 1.784 300 C CB -1.568 26.060 27.740 -0.186 0.000 1.776 300 C HN 0.798 nan 8.230 nan 0.000 0.547 301 S N -0.004 115.607 115.700 -0.148 0.000 2.496 301 S HA 0.165 4.637 4.470 0.004 0.000 0.224 301 S C 0.415 174.936 174.600 -0.132 0.000 0.996 301 S CA 0.304 58.444 58.200 -0.100 0.000 0.927 301 S CB -0.467 62.703 63.200 -0.050 0.000 0.774 301 S HN 0.608 nan 8.310 nan 0.000 0.524 302 I N 3.313 123.746 120.570 -0.228 0.000 2.396 302 I HA 0.296 4.468 4.170 0.004 0.000 0.289 302 I C -2.555 173.451 176.117 -0.184 0.000 1.056 302 I CA -2.466 58.680 61.300 -0.256 0.000 1.365 302 I CB 0.650 38.382 38.000 -0.447 0.000 1.407 302 I HN -0.042 nan 8.210 nan 0.000 0.509 303 P HA 0.075 nan 4.420 nan 0.000 0.264 303 P C 0.812 178.043 177.300 -0.115 0.000 1.193 303 P CA 0.591 63.634 63.100 -0.095 0.000 0.763 303 P CB 0.707 32.373 31.700 -0.057 0.000 0.810 304 G N 2.514 111.251 108.800 -0.105 0.000 2.213 304 G HA2 -0.182 3.780 3.960 0.004 0.000 0.226 304 G HA3 -0.182 3.780 3.960 0.004 0.000 0.226 304 G C -0.010 174.803 174.900 -0.145 0.000 0.992 304 G CA -0.454 44.581 45.100 -0.108 0.000 0.632 304 G HN 0.485 nan 8.290 nan 0.000 0.511 305 I N 1.731 122.199 120.570 -0.170 0.000 2.410 305 I HA 0.599 4.771 4.170 0.004 0.000 0.286 305 I C 0.891 176.894 176.117 -0.189 0.000 1.009 305 I CA -0.400 60.778 61.300 -0.203 0.000 1.111 305 I CB 1.611 39.461 38.000 -0.250 0.000 1.262 305 I HN 0.172 nan 8.210 nan 0.000 0.443 306 G N 4.283 112.978 108.800 -0.175 0.000 2.753 306 G HA2 0.355 4.317 3.960 0.004 0.000 0.285 306 G HA3 0.355 4.317 3.960 0.004 0.000 0.285 306 G C 0.494 175.297 174.900 -0.162 0.000 1.344 306 G CA -0.457 44.558 45.100 -0.142 0.000 1.050 306 G HN 0.575 nan 8.290 nan 0.000 0.532 307 K N -0.530 119.819 120.400 -0.085 0.000 2.020 307 K HA -0.159 4.163 4.320 0.004 0.000 0.212 307 K C 2.676 179.273 176.600 -0.005 0.000 1.050 307 K CA 1.536 57.821 56.287 -0.005 0.000 0.929 307 K CB -0.117 32.445 32.500 0.105 0.000 0.714 307 K HN 0.307 nan 8.250 nan 0.000 0.443 308 R N 0.003 120.491 120.500 -0.019 0.000 2.096 308 R HA -0.104 4.239 4.340 0.004 0.000 0.235 308 R C 2.297 178.561 176.300 -0.060 0.000 1.127 308 R CA 1.458 57.551 56.100 -0.011 0.000 0.968 308 R CB -0.229 30.061 30.300 -0.017 0.000 0.861 308 R HN 0.142 nan 8.270 nan 0.000 0.440 309 M N 0.396 119.909 119.600 -0.145 0.000 2.156 309 M HA 0.025 4.507 4.480 0.004 0.000 0.264 309 M C 2.138 178.337 176.300 -0.168 0.000 1.067 309 M CA 1.563 56.748 55.300 -0.191 0.000 1.131 309 M CB -0.296 32.148 32.600 -0.261 0.000 1.368 309 M HN 0.147 nan 8.290 nan 0.000 0.416 310 A N -0.413 122.252 122.820 -0.259 0.000 1.892 310 A HA -0.284 4.038 4.320 0.004 0.000 0.218 310 A C 2.100 179.584 177.584 -0.167 0.000 1.188 310 A CA 2.286 54.086 52.037 -0.394 0.000 0.631 310 A CB -1.125 17.295 19.000 -0.967 0.000 0.822 310 A HN 0.665 nan 8.150 nan 0.000 0.447 311 E N -0.172 120.034 120.200 0.010 0.000 2.065 311 E HA -0.275 4.078 4.350 0.004 0.000 0.201 311 E C 2.032 178.697 176.600 0.107 0.000 1.016 311 E CA 1.963 58.486 56.400 0.204 0.000 0.818 311 E CB -0.129 29.679 29.700 0.181 0.000 0.749 311 E HN 0.652 nan 8.360 nan 0.000 0.453 312 K N -0.005 120.429 120.400 0.057 0.000 2.057 312 K HA -0.095 4.227 4.320 0.004 0.000 0.206 312 K C 2.302 178.937 176.600 0.059 0.000 1.050 312 K CA 1.278 57.606 56.287 0.070 0.000 0.935 312 K CB -0.149 32.404 32.500 0.087 0.000 0.715 312 K HN 0.251 nan 8.250 nan 0.000 0.439 313 I N 1.371 121.949 120.570 0.014 0.000 2.127 313 I HA -0.309 3.863 4.170 0.004 0.000 0.241 313 I C 2.149 178.291 176.117 0.040 0.000 1.075 313 I CA 1.093 62.399 61.300 0.010 0.000 1.334 313 I CB -0.326 37.640 38.000 -0.056 0.000 1.040 313 I HN 0.125 nan 8.210 nan 0.000 0.405 314 I N 0.572 121.172 120.570 0.050 0.000 2.361 314 I HA -0.261 3.912 4.170 0.004 0.000 0.251 314 I C 2.497 178.661 176.117 0.079 0.000 1.133 314 I CA 1.439 62.787 61.300 0.080 0.000 1.413 314 I CB -1.322 36.766 38.000 0.146 0.000 1.073 314 I HN 0.409 nan 8.210 nan 0.000 0.424 315 E N 1.282 121.533 120.200 0.085 0.000 2.077 315 E HA -0.203 4.149 4.350 0.004 0.000 0.193 315 E C 2.377 179.028 176.600 0.085 0.000 0.989 315 E CA 1.213 57.661 56.400 0.081 0.000 0.800 315 E CB 0.041 29.793 29.700 0.087 0.000 0.746 315 E HN 0.450 nan 8.360 nan 0.000 0.452 316 I N 0.750 121.382 120.570 0.104 0.000 2.252 316 I HA -0.239 3.933 4.170 0.004 0.000 0.245 316 I C 2.576 178.756 176.117 0.106 0.000 1.102 316 I CA 0.374 61.761 61.300 0.143 0.000 1.385 316 I CB -0.296 37.809 38.000 0.174 0.000 1.064 316 I HN 0.223 nan 8.210 nan 0.000 0.414 317 L N 1.006 122.276 121.223 0.078 0.000 1.971 317 L HA -0.246 4.097 4.340 0.004 0.000 0.215 317 L C 2.540 179.414 176.870 0.006 0.000 1.072 317 L CA 2.051 56.916 54.840 0.042 0.000 0.758 317 L CB -0.665 41.420 42.059 0.043 0.000 0.889 317 L HN 0.164 nan 8.230 nan 0.000 0.433 318 E N -0.304 119.906 120.200 0.016 0.000 2.016 318 E HA -0.146 4.206 4.350 0.004 0.000 0.190 318 E C 2.353 178.938 176.600 -0.026 0.000 0.985 318 E CA 1.625 58.024 56.400 -0.002 0.000 0.802 318 E CB -0.693 29.016 29.700 0.014 0.000 0.762 318 E HN 0.703 nan 8.360 nan 0.000 0.448 319 S N -0.904 114.788 115.700 -0.013 0.000 2.470 319 S HA 0.126 4.598 4.470 0.004 0.000 0.225 319 S C 1.716 176.230 174.600 -0.142 0.000 1.006 319 S CA 1.083 59.255 58.200 -0.046 0.000 0.934 319 S CB 0.256 63.462 63.200 0.012 0.000 0.778 319 S HN 0.372 nan 8.310 nan 0.000 0.517 320 G N 0.655 109.404 108.800 -0.085 0.000 2.179 320 G HA2 -0.204 3.758 3.960 0.004 0.000 0.260 320 G HA3 -0.204 3.758 3.960 0.004 0.000 0.260 320 G C -0.008 174.974 174.900 0.137 0.000 0.977 320 G CA 0.576 45.602 45.100 -0.123 0.000 0.641 320 G HN 0.689 nan 8.290 nan 0.000 0.533 321 H N -1.597 117.563 119.070 0.150 0.000 2.894 321 H HA 0.752 5.310 4.556 0.003 0.000 0.368 321 H C -0.804 174.581 175.328 0.096 0.000 1.181 321 H CA -1.232 54.892 56.048 0.127 0.000 1.146 321 H CB 1.582 31.396 29.762 0.088 0.000 1.839 321 H HN 0.317 nan 8.280 nan 0.000 0.557 322 L N 1.772 123.118 121.223 0.206 0.000 2.388 322 L HA 0.380 4.722 4.340 0.004 0.000 0.267 322 L C 1.127 178.055 176.870 0.096 0.000 0.995 322 L CA -0.138 54.778 54.840 0.127 0.000 0.864 322 L CB 0.776 42.892 42.059 0.095 0.000 1.216 322 L HN 0.546 nan 8.230 nan 0.000 0.430 323 R N 1.592 122.154 120.500 0.103 0.000 2.119 323 R HA -0.240 4.102 4.340 0.004 0.000 0.246 323 R C 1.482 177.854 176.300 0.120 0.000 1.146 323 R CA 1.910 58.075 56.100 0.109 0.000 0.962 323 R CB 0.034 30.385 30.300 0.084 0.000 0.863 323 R HN 0.516 nan 8.270 nan 0.000 0.442 324 K N 0.982 121.419 120.400 0.062 0.000 2.089 324 K HA -0.165 4.157 4.320 0.004 0.000 0.210 324 K C 1.870 178.500 176.600 0.050 0.000 1.048 324 K CA 1.447 57.757 56.287 0.038 0.000 0.926 324 K CB -0.393 32.129 32.500 0.037 0.000 0.714 324 K HN 0.146 nan 8.250 nan 0.000 0.448 325 L N 0.519 121.756 121.223 0.024 0.000 2.129 325 L HA -0.247 4.095 4.340 0.004 0.000 0.212 325 L C 1.642 178.510 176.870 -0.004 0.000 1.087 325 L CA 1.351 56.179 54.840 -0.020 0.000 0.757 325 L CB -0.571 41.467 42.059 -0.034 0.000 0.896 325 L HN 0.271 nan 8.230 nan 0.000 0.434 326 D N -0.976 119.458 120.400 0.057 0.000 2.224 326 D HA -0.132 4.510 4.640 0.004 0.000 0.205 326 D C 1.487 177.741 176.300 -0.077 0.000 0.965 326 D CA 1.216 55.213 54.000 -0.006 0.000 0.852 326 D CB -0.138 40.660 40.800 -0.003 0.000 0.947 326 D HN 0.467 nan 8.370 nan 0.000 0.494 327 H N -0.327 118.716 119.070 -0.045 0.000 2.517 327 H HA 0.301 4.859 4.556 0.003 0.000 0.282 327 H C 0.413 175.701 175.328 -0.067 0.000 1.023 327 H CA -0.265 55.758 56.048 -0.042 0.000 1.169 327 H CB 0.003 29.752 29.762 -0.023 0.000 1.454 327 H HN 0.072 nan 8.280 nan 0.000 0.556 328 I N 0.927 121.492 120.570 -0.008 0.000 2.556 328 I HA -0.055 4.117 4.170 0.004 0.000 0.284 328 I C 0.790 176.858 176.117 -0.081 0.000 1.114 328 I CA -0.257 60.994 61.300 -0.081 0.000 1.418 328 I CB 0.701 38.624 38.000 -0.128 0.000 1.394 328 I HN 0.174 nan 8.210 nan 0.000 0.552 329 S N 4.918 120.564 115.700 -0.091 0.000 2.561 329 S HA -0.083 4.389 4.470 0.004 0.000 0.294 329 S C 1.460 175.997 174.600 -0.104 0.000 1.294 329 S CA -0.190 57.954 58.200 -0.094 0.000 1.055 329 S CB 0.382 63.509 63.200 -0.122 0.000 0.819 329 S HN 0.737 nan 8.310 nan 0.000 0.503 330 E N 2.886 123.039 120.200 -0.078 0.000 2.338 330 E HA -0.109 4.243 4.350 0.004 0.000 0.197 330 E C 1.686 178.242 176.600 -0.073 0.000 1.007 330 E CA 1.204 57.572 56.400 -0.053 0.000 0.849 330 E CB -0.303 29.393 29.700 -0.006 0.000 0.774 330 E HN 0.708 nan 8.360 nan 0.000 0.506 331 S N 0.952 116.539 115.700 -0.188 0.000 2.428 331 S HA -0.089 4.383 4.470 0.004 0.000 0.230 331 S C 2.089 176.506 174.600 -0.304 0.000 1.014 331 S CA 0.670 58.615 58.200 -0.424 0.000 0.957 331 S CB -0.523 62.092 63.200 -0.974 0.000 0.784 331 S HN 0.154 nan 8.310 nan 0.000 0.499 332 V N 3.649 123.433 119.914 -0.218 0.000 2.236 332 V HA -0.215 3.908 4.120 0.004 0.000 0.255 332 V C -0.114 175.902 176.094 -0.130 0.000 1.068 332 V CA 2.591 64.791 62.300 -0.166 0.000 1.044 332 V CB -2.047 29.691 31.823 -0.141 0.000 0.653 332 V HN 0.379 nan 8.190 nan 0.000 0.448 333 P HA -0.146 nan 4.420 nan 0.000 0.216 333 P C 1.840 179.076 177.300 -0.106 0.000 1.154 333 P CA 1.620 64.674 63.100 -0.076 0.000 0.865 333 P CB -0.111 31.558 31.700 -0.053 0.000 0.789 334 V N -0.858 118.966 119.914 -0.150 0.000 2.379 334 V HA -0.185 3.938 4.120 0.004 0.000 0.245 334 V C 2.421 178.253 176.094 -0.437 0.000 1.044 334 V CA 1.455 63.562 62.300 -0.320 0.000 1.036 334 V CB -1.216 30.493 31.823 -0.190 0.000 0.664 334 V HN 0.076 nan 8.190 nan 0.000 0.453 335 L N 0.108 121.185 121.223 -0.242 0.000 2.127 335 L HA -0.225 4.117 4.340 0.004 0.000 0.211 335 L C 2.556 179.419 176.870 -0.012 0.000 1.089 335 L CA 2.018 56.796 54.840 -0.104 0.000 0.757 335 L CB -0.491 41.501 42.059 -0.112 0.000 0.899 335 L HN 0.491 nan 8.230 nan 0.000 0.434 336 E N 0.553 120.730 120.200 -0.037 0.000 2.072 336 E HA -0.244 4.109 4.350 0.004 0.000 0.190 336 E C 2.238 178.905 176.600 0.112 0.000 0.982 336 E CA 0.727 57.145 56.400 0.031 0.000 0.803 336 E CB -0.001 29.704 29.700 0.008 0.000 0.755 336 E HN 0.277 nan 8.360 nan 0.000 0.453 337 L N 0.506 121.769 121.223 0.066 0.000 2.012 337 L HA -0.170 4.172 4.340 0.004 0.000 0.210 337 L C 2.069 179.197 176.870 0.429 0.000 1.073 337 L CA 1.858 56.808 54.840 0.183 0.000 0.748 337 L CB -0.633 41.434 42.059 0.012 0.000 0.891 337 L HN 0.273 nan 8.230 nan 0.000 0.431 338 F N -0.631 119.469 119.950 0.249 0.000 2.186 338 F HA -0.186 4.343 4.527 0.004 0.000 0.299 338 F C 2.503 178.498 175.800 0.325 0.000 1.090 338 F CA 0.618 58.833 58.000 0.358 0.000 1.307 338 F CB -0.521 38.765 39.000 0.477 0.000 1.019 338 F HN 0.327 nan 8.300 nan 0.000 0.489 339 S N -0.608 115.325 115.700 0.387 0.000 2.607 339 S HA -0.061 4.411 4.470 0.004 0.000 0.224 339 S C 1.175 175.899 174.600 0.206 0.000 0.969 339 S CA 0.302 58.635 58.200 0.222 0.000 0.927 339 S CB -0.463 62.800 63.200 0.105 0.000 0.772 339 S HN 0.274 nan 8.310 nan 0.000 0.533 340 N N 1.383 120.262 118.700 0.297 0.000 2.515 340 N HA 0.229 4.971 4.740 0.004 0.000 0.185 340 N C 0.036 175.697 175.510 0.251 0.000 1.109 340 N CA 0.250 53.433 53.050 0.222 0.000 0.903 340 N CB -0.149 38.469 38.487 0.219 0.000 0.969 340 N HN 0.537 nan 8.380 nan 0.000 0.450 341 I N 0.688 121.493 120.570 0.392 0.000 2.396 341 I HA 0.009 4.181 4.170 0.004 0.000 0.289 341 I C 0.274 176.596 176.117 0.341 0.000 1.056 341 I CA -0.679 60.871 61.300 0.418 0.000 1.365 341 I CB 0.447 38.724 38.000 0.461 0.000 1.407 341 I HN 0.072 nan 8.210 nan 0.000 0.509 342 W N 7.303 128.733 121.300 0.218 0.000 2.397 342 W HA 0.312 4.974 4.660 0.004 0.000 0.327 342 W C 1.200 177.806 176.519 0.145 0.000 1.421 342 W CA 1.342 58.791 57.345 0.174 0.000 1.288 342 W CB 0.441 30.044 29.460 0.238 0.000 1.312 342 W HN 0.791 nan 8.180 nan 0.000 0.559 343 G N 3.220 111.910 108.800 -0.183 0.000 2.201 343 G HA2 -0.083 3.879 3.960 0.004 0.000 0.212 343 G HA3 -0.083 3.879 3.960 0.004 0.000 0.212 343 G C -0.245 174.622 174.900 -0.055 0.000 0.994 343 G CA -0.239 44.811 45.100 -0.084 0.000 0.644 343 G HN 1.273 nan 8.290 nan 0.000 0.508 344 A N 0.446 123.250 122.820 -0.027 0.000 2.291 344 A HA 0.872 5.194 4.320 0.004 0.000 0.311 344 A C 0.751 178.273 177.584 -0.104 0.000 1.224 344 A CA 0.868 52.854 52.037 -0.086 0.000 0.821 344 A CB 0.998 20.002 19.000 0.006 0.000 1.172 344 A HN 1.553 nan 8.150 nan 0.000 0.494 345 G N 0.434 109.140 108.800 -0.156 0.000 2.641 345 G HA2 0.418 4.380 3.960 0.004 0.000 0.239 345 G HA3 0.418 4.380 3.960 0.004 0.000 0.239 345 G C 1.154 175.991 174.900 -0.105 0.000 1.402 345 G CA 0.543 45.566 45.100 -0.128 0.000 1.046 345 G HN 0.950 nan 8.290 nan 0.000 0.565 346 T N -1.198 113.300 114.554 -0.093 0.000 2.821 346 T HA -0.040 4.312 4.350 0.004 0.000 0.267 346 T C 2.011 176.662 174.700 -0.082 0.000 1.046 346 T CA 1.214 63.272 62.100 -0.069 0.000 1.139 346 T CB -0.084 68.743 68.868 -0.069 0.000 0.871 346 T HN 0.231 nan 8.240 nan 0.000 0.454 347 K N 1.161 121.496 120.400 -0.109 0.000 2.026 347 K HA -0.003 4.319 4.320 0.004 0.000 0.208 347 K C 2.605 179.099 176.600 -0.178 0.000 1.048 347 K CA 1.579 57.798 56.287 -0.114 0.000 0.929 347 K CB -1.209 31.227 32.500 -0.108 0.000 0.713 347 K HN 0.427 nan 8.250 nan 0.000 0.439 348 T N 1.597 115.981 114.554 -0.284 0.000 2.746 348 T HA -0.108 4.244 4.350 0.004 0.000 0.267 348 T C 1.982 176.328 174.700 -0.590 0.000 1.039 348 T CA 1.489 63.243 62.100 -0.577 0.000 1.142 348 T CB -0.249 68.171 68.868 -0.748 0.000 0.866 348 T HN 0.330 nan 8.240 nan 0.000 0.444 349 A N 1.620 124.302 122.820 -0.230 0.000 1.883 349 A HA -0.211 4.111 4.320 0.004 0.000 0.217 349 A C 2.301 180.040 177.584 0.258 0.000 1.186 349 A CA 1.695 53.838 52.037 0.178 0.000 0.624 349 A CB -0.730 18.393 19.000 0.206 0.000 0.822 349 A HN 0.563 nan 8.150 nan 0.000 0.444 350 Q N -1.316 118.536 119.800 0.087 0.000 2.096 350 Q HA -0.212 4.130 4.340 0.004 0.000 0.204 350 Q C 2.223 178.310 176.000 0.146 0.000 0.982 350 Q CA 1.692 57.558 55.803 0.104 0.000 0.850 350 Q CB -0.335 28.413 28.738 0.017 0.000 0.901 350 Q HN 0.827 nan 8.270 nan 0.000 0.422 351 M N -0.175 119.448 119.600 0.037 0.000 2.080 351 M HA -0.197 4.285 4.480 0.004 0.000 0.260 351 M C 1.416 177.823 176.300 0.178 0.000 1.068 351 M CA 1.639 56.959 55.300 0.034 0.000 1.109 351 M CB -0.102 32.444 32.600 -0.091 0.000 1.342 351 M HN 0.253 nan 8.290 nan 0.000 0.405 352 W N -0.208 121.180 121.300 0.146 0.000 2.363 352 W HA -0.209 4.453 4.660 0.003 0.000 0.296 352 W C 2.346 178.979 176.519 0.191 0.000 1.212 352 W CA 1.112 58.560 57.345 0.170 0.000 1.260 352 W CB -1.590 27.966 29.460 0.159 0.000 1.131 352 W HN 0.405 nan 8.180 nan 0.000 0.530 353 Y N 1.327 121.906 120.300 0.466 0.000 2.200 353 Y HA -0.256 4.296 4.550 0.003 0.000 0.290 353 Y C 2.548 178.506 175.900 0.097 0.000 1.137 353 Y CA 2.345 60.630 58.100 0.309 0.000 1.163 353 Y CB -0.506 38.081 38.460 0.213 0.000 0.988 353 Y HN -0.002 nan 8.280 nan 0.000 0.518 354 Q N -0.332 119.606 119.800 0.230 0.000 2.226 354 Q HA -0.224 4.118 4.340 0.004 0.000 0.204 354 Q C 1.659 177.605 176.000 -0.090 0.000 0.975 354 Q CA 1.510 57.363 55.803 0.083 0.000 0.866 354 Q CB -0.149 28.634 28.738 0.077 0.000 0.915 354 Q HN 0.638 nan 8.270 nan 0.000 0.440 355 Q N -0.626 119.046 119.800 -0.214 0.000 2.415 355 Q HA 0.071 4.414 4.340 0.004 0.000 0.206 355 Q C 0.624 176.250 176.000 -0.624 0.000 0.946 355 Q CA 0.401 55.926 55.803 -0.463 0.000 0.951 355 Q CB 0.475 28.786 28.738 -0.712 0.000 1.026 355 Q HN 0.518 nan 8.270 nan 0.000 0.510 356 G N 0.788 109.340 108.800 -0.413 0.000 2.136 356 G HA2 -0.276 3.686 3.960 0.004 0.000 0.242 356 G HA3 -0.276 3.686 3.960 0.004 0.000 0.242 356 G C -0.123 174.700 174.900 -0.128 0.000 0.989 356 G CA -0.344 44.578 45.100 -0.297 0.000 0.682 356 G HN 0.371 nan 8.290 nan 0.000 0.522 357 F N -0.528 119.415 119.950 -0.011 0.000 2.375 357 F HA 0.642 5.171 4.527 0.004 0.000 0.333 357 F C 1.641 177.573 175.800 0.221 0.000 1.104 357 F CA -1.100 56.939 58.000 0.065 0.000 1.149 357 F CB 1.007 39.998 39.000 -0.016 0.000 1.190 357 F HN -0.118 nan 8.300 nan 0.000 0.533 358 R N 0.202 120.961 120.500 0.431 0.000 2.635 358 R HA 0.101 4.443 4.340 0.004 0.000 0.241 358 R C -0.095 176.351 176.300 0.244 0.000 0.941 358 R CA 0.267 56.523 56.100 0.259 0.000 1.014 358 R CB 0.617 30.957 30.300 0.067 0.000 1.517 358 R HN 0.643 nan 8.270 nan 0.000 0.594 359 S N -0.844 115.005 115.700 0.247 0.000 2.715 359 S HA 0.434 4.906 4.470 0.004 0.000 0.307 359 S C 1.114 175.781 174.600 0.113 0.000 1.119 359 S CA -0.780 57.504 58.200 0.141 0.000 0.937 359 S CB 1.592 64.801 63.200 0.016 0.000 1.150 359 S HN 0.001 nan 8.310 nan 0.000 0.521 360 L N 0.571 121.786 121.223 -0.014 0.000 2.201 360 L HA -0.014 4.328 4.340 0.004 0.000 0.212 360 L C 2.691 179.412 176.870 -0.249 0.000 1.105 360 L CA 1.083 55.820 54.840 -0.171 0.000 0.775 360 L CB -0.438 41.441 42.059 -0.300 0.000 0.913 360 L HN 0.750 nan 8.230 nan 0.000 0.440 361 E N 0.332 120.419 120.200 -0.189 0.000 2.106 361 E HA -0.192 4.160 4.350 0.004 0.000 0.192 361 E C 1.674 178.105 176.600 -0.282 0.000 0.984 361 E CA 1.083 57.361 56.400 -0.205 0.000 0.806 361 E CB -0.023 29.594 29.700 -0.139 0.000 0.750 361 E HN 0.451 nan 8.360 nan 0.000 0.458 362 D N 0.488 120.715 120.400 -0.289 0.000 2.117 362 D HA -0.154 4.488 4.640 0.004 0.000 0.197 362 D C 1.990 177.788 176.300 -0.837 0.000 0.987 362 D CA 0.600 54.333 54.000 -0.446 0.000 0.829 362 D CB -0.171 40.462 40.800 -0.280 0.000 0.961 362 D HN 0.175 nan 8.370 nan 0.000 0.460 363 I N 0.730 120.792 120.570 -0.846 0.000 2.113 363 I HA -0.204 3.968 4.170 0.004 0.000 0.238 363 I C 2.460 178.121 176.117 -0.759 0.000 1.070 363 I CA 0.983 61.626 61.300 -1.094 0.000 1.332 363 I CB -1.031 36.307 38.000 -1.104 0.000 1.044 363 I HN 0.051 nan 8.210 nan 0.000 0.402 364 R N 0.455 120.645 120.500 -0.517 0.000 2.139 364 R HA -0.156 4.186 4.340 0.004 0.000 0.243 364 R C 2.303 178.410 176.300 -0.321 0.000 1.145 364 R CA 1.909 57.794 56.100 -0.358 0.000 0.976 364 R CB 0.129 30.268 30.300 -0.268 0.000 0.866 364 R HN 0.302 nan 8.270 nan 0.000 0.449 365 S N -0.406 115.079 115.700 -0.359 0.000 2.427 365 S HA 0.024 4.496 4.470 0.004 0.000 0.224 365 S C 1.378 175.801 174.600 -0.295 0.000 1.047 365 S CA 0.555 58.586 58.200 -0.282 0.000 0.953 365 S CB 0.372 63.432 63.200 -0.233 0.000 0.824 365 S HN 0.404 nan 8.310 nan 0.000 0.502 366 Q N 0.016 119.536 119.800 -0.467 0.000 2.245 366 Q HA 0.438 4.781 4.340 0.004 0.000 0.236 366 Q C 0.203 175.975 176.000 -0.380 0.000 0.842 366 Q CA -0.174 55.411 55.803 -0.365 0.000 0.945 366 Q CB 0.687 29.262 28.738 -0.270 0.000 1.122 366 Q HN 0.373 nan 8.270 nan 0.000 0.506 367 A N 1.178 123.567 122.820 -0.718 0.000 2.371 367 A HA 0.369 4.692 4.320 0.004 0.000 0.257 367 A C -0.015 177.477 177.584 -0.154 0.000 1.089 367 A CA -0.174 51.559 52.037 -0.506 0.000 0.794 367 A CB 0.894 19.180 19.000 -1.192 0.000 1.029 367 A HN 0.086 nan 8.150 nan 0.000 0.488 368 S N 1.280 117.054 115.700 0.124 0.000 2.513 368 S HA 0.588 5.061 4.470 0.004 0.000 0.276 368 S C -0.488 174.255 174.600 0.238 0.000 1.254 368 S CA -0.387 57.905 58.200 0.153 0.000 1.053 368 S CB -0.437 62.879 63.200 0.194 0.000 0.958 368 S HN 0.502 nan 8.310 nan 0.000 0.491 369 L N 3.893 125.203 121.223 0.145 0.000 2.381 369 L HA 0.512 4.854 4.340 0.004 0.000 0.268 369 L C 0.588 177.542 176.870 0.140 0.000 0.997 369 L CA -0.998 53.955 54.840 0.189 0.000 0.818 369 L CB 2.454 44.571 42.059 0.097 0.000 1.310 369 L HN 0.717 nan 8.230 nan 0.000 0.416 370 T N -2.870 111.779 114.554 0.158 0.000 2.816 370 T HA 0.143 4.495 4.350 0.004 0.000 0.282 370 T C 1.100 175.867 174.700 0.112 0.000 0.993 370 T CA -0.398 61.774 62.100 0.119 0.000 0.994 370 T CB 1.200 70.139 68.868 0.118 0.000 1.025 370 T HN 0.610 nan 8.240 nan 0.000 0.529 371 T N 0.981 115.590 114.554 0.092 0.000 2.684 371 T HA -0.172 4.181 4.350 0.004 0.000 0.267 371 T C 2.127 176.889 174.700 0.103 0.000 1.036 371 T CA 1.860 64.007 62.100 0.078 0.000 1.148 371 T CB -0.384 68.522 68.868 0.064 0.000 0.863 371 T HN 0.666 nan 8.240 nan 0.000 0.436 372 Q N 0.722 120.614 119.800 0.154 0.000 2.050 372 Q HA -0.143 4.199 4.340 0.004 0.000 0.202 372 Q C 2.612 178.784 176.000 0.287 0.000 0.980 372 Q CA 1.352 57.295 55.803 0.234 0.000 0.840 372 Q CB -0.249 28.738 28.738 0.415 0.000 0.898 372 Q HN 0.605 nan 8.270 nan 0.000 0.424 373 Q N 0.257 120.221 119.800 0.273 0.000 2.135 373 Q HA -0.168 4.174 4.340 0.004 0.000 0.204 373 Q C 2.129 178.246 176.000 0.194 0.000 0.981 373 Q CA 1.359 57.333 55.803 0.284 0.000 0.856 373 Q CB -0.241 28.678 28.738 0.301 0.000 0.902 373 Q HN 0.397 nan 8.270 nan 0.000 0.425 374 A N 0.834 123.726 122.820 0.120 0.000 1.877 374 A HA -0.188 4.134 4.320 0.004 0.000 0.216 374 A C 2.031 179.611 177.584 -0.006 0.000 1.186 374 A CA 1.244 53.300 52.037 0.032 0.000 0.620 374 A CB -0.636 18.369 19.000 0.008 0.000 0.822 374 A HN 0.324 nan 8.150 nan 0.000 0.443 375 I N -0.374 120.215 120.570 0.031 0.000 2.226 375 I HA -0.195 3.978 4.170 0.004 0.000 0.245 375 I C 2.695 178.826 176.117 0.024 0.000 1.100 375 I CA 1.096 62.401 61.300 0.008 0.000 1.374 375 I CB -0.661 37.377 38.000 0.064 0.000 1.057 375 I HN 0.407 nan 8.210 nan 0.000 0.413 376 G N 1.010 109.908 108.800 0.163 0.000 2.422 376 G HA2 -0.255 3.707 3.960 0.004 0.000 0.218 376 G HA3 -0.255 3.707 3.960 0.004 0.000 0.218 376 G C 1.634 176.606 174.900 0.121 0.000 1.146 376 G CA 0.530 45.782 45.100 0.254 0.000 0.769 376 G HN 0.231 nan 8.290 nan 0.000 0.547 377 L N 1.522 122.793 121.223 0.079 0.000 2.027 377 L HA 0.055 4.397 4.340 0.004 0.000 0.206 377 L C 2.882 179.697 176.870 -0.093 0.000 1.074 377 L CA 2.477 57.335 54.840 0.030 0.000 0.745 377 L CB -0.541 41.494 42.059 -0.040 0.000 0.898 377 L HN 0.448 nan 8.230 nan 0.000 0.433 378 K N -2.354 117.898 120.400 -0.247 0.000 2.362 378 K HA -0.139 4.183 4.320 0.004 0.000 0.200 378 K C 0.669 176.933 176.600 -0.560 0.000 1.046 378 K CA 1.374 57.417 56.287 -0.407 0.000 0.952 378 K CB -0.385 31.802 32.500 -0.521 0.000 0.753 378 K HN 0.431 nan 8.250 nan 0.000 0.466 379 H N -0.555 118.284 119.070 -0.385 0.000 2.486 379 H HA 0.057 4.616 4.556 0.004 0.000 0.284 379 H C 0.486 175.502 175.328 -0.519 0.000 1.103 379 H CA -0.534 55.118 56.048 -0.660 0.000 1.089 379 H CB -0.105 28.775 29.762 -1.471 0.000 1.603 379 H HN 0.260 nan 8.280 nan 0.000 0.557 380 Y N 2.025 122.205 120.300 -0.201 0.000 2.040 380 Y HA -0.351 4.201 4.550 0.004 0.000 0.275 380 Y C 2.309 178.226 175.900 0.029 0.000 1.171 380 Y CA 2.230 60.309 58.100 -0.036 0.000 1.123 380 Y CB 0.026 38.482 38.460 -0.007 0.000 0.963 380 Y HN 0.072 nan 8.280 nan 0.000 0.493 381 S N 0.235 116.051 115.700 0.192 0.000 2.348 381 S HA -0.216 4.256 4.470 0.004 0.000 0.221 381 S C 1.566 176.212 174.600 0.077 0.000 1.033 381 S CA 1.416 59.698 58.200 0.137 0.000 1.010 381 S CB -0.568 62.721 63.200 0.148 0.000 0.891 381 S HN 0.536 nan 8.310 nan 0.000 0.442 382 D N 0.972 121.425 120.400 0.089 0.000 2.106 382 D HA -0.084 4.558 4.640 0.004 0.000 0.191 382 D C 1.517 177.992 176.300 0.293 0.000 0.997 382 D CA 1.029 55.126 54.000 0.162 0.000 0.834 382 D CB -0.368 40.541 40.800 0.181 0.000 0.956 382 D HN 0.298 nan 8.370 nan 0.000 0.448 383 F N 0.008 119.969 119.950 0.018 0.000 2.502 383 F HA 0.016 4.545 4.527 0.004 0.000 0.298 383 F C 2.096 177.868 175.800 -0.046 0.000 1.111 383 F CA -0.039 57.957 58.000 -0.008 0.000 1.445 383 F CB -0.755 38.258 39.000 0.021 0.000 1.081 383 F HN -0.024 nan 8.300 nan 0.000 0.558 384 L N 0.298 121.569 121.223 0.081 0.000 2.179 384 L HA -0.013 4.330 4.340 0.004 0.000 0.208 384 L C 1.105 177.995 176.870 0.034 0.000 1.096 384 L CA 0.845 55.670 54.840 -0.024 0.000 0.779 384 L CB -0.635 41.328 42.059 -0.162 0.000 0.922 384 L HN 0.178 nan 8.230 nan 0.000 0.443 385 E N 0.325 120.563 120.200 0.064 0.000 2.301 385 E HA 0.240 4.593 4.350 0.004 0.000 0.275 385 E C -0.591 176.046 176.600 0.061 0.000 1.030 385 E CA -0.699 55.738 56.400 0.061 0.000 0.852 385 E CB 0.614 30.352 29.700 0.065 0.000 1.060 385 E HN 0.038 nan 8.360 nan 0.000 0.401 386 R N 3.788 124.319 120.500 0.051 0.000 2.389 386 R HA 0.190 4.532 4.340 0.004 0.000 0.295 386 R C 0.394 176.724 176.300 0.051 0.000 1.075 386 R CA -0.283 55.846 56.100 0.048 0.000 1.005 386 R CB 0.424 30.751 30.300 0.046 0.000 0.987 386 R HN 0.752 nan 8.270 nan 0.000 0.452 387 M N 1.748 121.378 119.600 0.050 0.000 2.291 387 M HA 0.451 4.933 4.480 0.004 0.000 0.324 387 M C -2.381 173.954 176.300 0.060 0.000 1.148 387 M CA -1.988 53.342 55.300 0.051 0.000 1.104 387 M CB 0.873 33.498 32.600 0.042 0.000 1.483 387 M HN 0.091 nan 8.290 nan 0.000 0.467 388 P HA 0.119 nan 4.420 nan 0.000 0.269 388 P C 0.042 177.397 177.300 0.092 0.000 1.209 388 P CA -0.174 62.965 63.100 0.064 0.000 0.776 388 P CB 0.541 32.273 31.700 0.053 0.000 0.876 389 R N 2.479 123.045 120.500 0.111 0.000 2.133 389 R HA -0.267 4.075 4.340 0.004 0.000 0.247 389 R C 1.203 177.630 176.300 0.212 0.000 1.151 389 R CA 2.002 58.215 56.100 0.188 0.000 0.971 389 R CB -0.309 30.061 30.300 0.118 0.000 0.866 389 R HN 0.388 nan 8.270 nan 0.000 0.447 390 E N 0.414 120.690 120.200 0.128 0.000 2.118 390 E HA -0.208 4.145 4.350 0.004 0.000 0.195 390 E C 1.744 178.392 176.600 0.079 0.000 0.992 390 E CA 1.636 58.098 56.400 0.104 0.000 0.804 390 E CB -0.128 29.611 29.700 0.066 0.000 0.741 390 E HN 0.528 nan 8.360 nan 0.000 0.458 391 E N -0.158 120.081 120.200 0.065 0.000 2.107 391 E HA -0.108 4.244 4.350 0.004 0.000 0.191 391 E C 1.931 178.541 176.600 0.016 0.000 0.982 391 E CA 0.764 57.189 56.400 0.041 0.000 0.809 391 E CB -0.050 29.673 29.700 0.039 0.000 0.756 391 E HN 0.257 nan 8.360 nan 0.000 0.459 392 A N 0.323 123.150 122.820 0.011 0.000 1.902 392 A HA -0.178 4.144 4.320 0.004 0.000 0.217 392 A C 2.350 179.785 177.584 -0.249 0.000 1.181 392 A CA 1.980 53.943 52.037 -0.122 0.000 0.623 392 A CB -0.935 17.992 19.000 -0.121 0.000 0.818 392 A HN 0.289 nan 8.150 nan 0.000 0.443 393 T N 0.212 114.704 114.554 -0.105 0.000 2.652 393 T HA -0.164 4.189 4.350 0.004 0.000 0.267 393 T C 1.753 176.420 174.700 -0.055 0.000 1.039 393 T CA 1.737 63.803 62.100 -0.056 0.000 1.153 393 T CB -0.340 68.609 68.868 0.135 0.000 0.863 393 T HN 0.681 nan 8.240 nan 0.000 0.428 394 E N 0.539 120.726 120.200 -0.021 0.000 2.085 394 E HA -0.092 4.260 4.350 0.004 0.000 0.194 394 E C 2.212 178.784 176.600 -0.047 0.000 0.994 394 E CA 0.955 57.339 56.400 -0.027 0.000 0.801 394 E CB -0.334 29.365 29.700 -0.002 0.000 0.743 394 E HN 0.476 nan 8.360 nan 0.000 0.453 395 I N 1.281 121.845 120.570 -0.011 0.000 2.226 395 I HA -0.246 3.926 4.170 0.004 0.000 0.245 395 I C 2.768 178.867 176.117 -0.031 0.000 1.100 395 I CA 0.993 62.332 61.300 0.064 0.000 1.374 395 I CB -0.176 37.892 38.000 0.114 0.000 1.057 395 I HN 0.101 nan 8.210 nan 0.000 0.413 396 E N 1.015 121.156 120.200 -0.097 0.000 2.077 396 E HA -0.259 4.094 4.350 0.004 0.000 0.193 396 E C 2.075 178.620 176.600 -0.092 0.000 0.989 396 E CA 1.606 57.944 56.400 -0.104 0.000 0.800 396 E CB -0.079 29.521 29.700 -0.167 0.000 0.746 396 E HN 0.561 nan 8.360 nan 0.000 0.452 397 Q N -0.415 119.328 119.800 -0.095 0.000 2.124 397 Q HA -0.107 4.235 4.340 0.004 0.000 0.202 397 Q C 2.231 178.135 176.000 -0.159 0.000 0.977 397 Q CA 1.957 57.702 55.803 -0.097 0.000 0.850 397 Q CB -0.154 28.537 28.738 -0.078 0.000 0.901 397 Q HN 0.270 nan 8.270 nan 0.000 0.429 398 T N 0.596 115.003 114.554 -0.245 0.000 2.746 398 T HA -0.117 4.235 4.350 0.004 0.000 0.267 398 T C 2.048 176.519 174.700 -0.381 0.000 1.039 398 T CA 1.358 63.202 62.100 -0.428 0.000 1.142 398 T CB -0.206 68.138 68.868 -0.872 0.000 0.866 398 T HN 0.056 nan 8.240 nan 0.000 0.444 399 V N 1.415 121.167 119.914 -0.269 0.000 2.307 399 V HA -0.194 3.929 4.120 0.004 0.000 0.245 399 V C 2.631 178.667 176.094 -0.096 0.000 1.045 399 V CA 1.805 64.020 62.300 -0.141 0.000 1.024 399 V CB -0.730 31.074 31.823 -0.032 0.000 0.651 399 V HN 0.475 nan 8.190 nan 0.000 0.449 400 Q N 0.432 120.182 119.800 -0.083 0.000 2.061 400 Q HA -0.291 4.051 4.340 0.004 0.000 0.204 400 Q C 2.387 178.341 176.000 -0.076 0.000 0.984 400 Q CA 2.281 58.051 55.803 -0.054 0.000 0.846 400 Q CB -0.175 28.538 28.738 -0.041 0.000 0.902 400 Q HN 0.621 nan 8.270 nan 0.000 0.421 401 K N -0.368 119.965 120.400 -0.111 0.000 2.032 401 K HA -0.174 4.148 4.320 0.004 0.000 0.209 401 K C 1.944 178.449 176.600 -0.159 0.000 1.048 401 K CA 1.355 57.566 56.287 -0.127 0.000 0.927 401 K CB -0.282 32.133 32.500 -0.141 0.000 0.712 401 K HN 0.287 nan 8.250 nan 0.000 0.441 402 A N 0.684 123.400 122.820 -0.173 0.000 1.972 402 A HA -0.061 4.261 4.320 0.004 0.000 0.219 402 A C 2.225 179.696 177.584 -0.189 0.000 1.169 402 A CA 1.750 53.664 52.037 -0.205 0.000 0.635 402 A CB -0.593 18.314 19.000 -0.154 0.000 0.810 402 A HN 0.501 nan 8.150 nan 0.000 0.446 403 A N -0.565 122.225 122.820 -0.050 0.000 1.872 403 A HA -0.132 4.190 4.320 0.004 0.000 0.214 403 A C 2.034 179.642 177.584 0.040 0.000 1.187 403 A CA 1.306 53.398 52.037 0.093 0.000 0.614 403 A CB -0.521 18.535 19.000 0.095 0.000 0.826 403 A HN 0.604 nan 8.150 nan 0.000 0.442 404 Q N -0.367 119.412 119.800 -0.036 0.000 2.364 404 Q HA -0.041 4.302 4.340 0.004 0.000 0.209 404 Q C 2.129 178.071 176.000 -0.096 0.000 0.977 404 Q CA 0.842 56.623 55.803 -0.038 0.000 0.885 404 Q CB -0.353 28.356 28.738 -0.048 0.000 0.941 404 Q HN 0.688 nan 8.270 nan 0.000 0.464 405 A N 0.191 122.869 122.820 -0.237 0.000 2.015 405 A HA -0.103 4.219 4.320 0.004 0.000 0.219 405 A C 1.583 178.969 177.584 -0.330 0.000 1.163 405 A CA 0.874 52.707 52.037 -0.340 0.000 0.646 405 A CB -0.453 18.233 19.000 -0.524 0.000 0.806 405 A HN 0.322 nan 8.150 nan 0.000 0.448 406 F N -0.903 119.040 119.950 -0.013 0.000 2.270 406 F HA 0.140 4.670 4.527 0.004 0.000 0.295 406 F C 0.991 176.795 175.800 0.005 0.000 1.087 406 F CA 0.671 58.666 58.000 -0.007 0.000 1.365 406 F CB 0.342 39.338 39.000 -0.007 0.000 1.056 406 F HN 0.199 nan 8.300 nan 0.000 0.506 407 N N -0.529 118.278 118.700 0.178 0.000 2.655 407 N HA 0.007 4.749 4.740 0.004 0.000 0.277 407 N C 0.330 175.901 175.510 0.101 0.000 1.177 407 N CA 0.278 53.412 53.050 0.140 0.000 0.882 407 N CB 1.408 40.002 38.487 0.178 0.000 1.481 407 N HN -0.016 nan 8.380 nan 0.000 0.547 408 S N 0.963 116.697 115.700 0.056 0.000 2.469 408 S HA -0.052 4.421 4.470 0.004 0.000 0.238 408 S C 1.587 176.181 174.600 -0.010 0.000 0.998 408 S CA 1.167 59.375 58.200 0.013 0.000 0.957 408 S CB -0.142 63.057 63.200 -0.002 0.000 0.764 408 S HN 0.553 nan 8.310 nan 0.000 0.514 409 G N 0.679 109.488 108.800 0.015 0.000 2.985 409 G HA2 0.357 4.319 3.960 0.004 0.000 0.209 409 G HA3 0.357 4.319 3.960 0.004 0.000 0.209 409 G C 0.294 174.938 174.900 -0.427 0.000 1.165 409 G CA -0.496 44.500 45.100 -0.172 0.000 0.776 409 G HN 0.446 nan 8.290 nan 0.000 0.541 410 L N 0.684 121.822 121.223 -0.141 0.000 2.461 410 L HA 0.295 4.638 4.340 0.004 0.000 0.272 410 L C -0.057 176.727 176.870 -0.144 0.000 1.197 410 L CA -0.671 54.105 54.840 -0.106 0.000 0.836 410 L CB 1.247 43.347 42.059 0.068 0.000 1.105 410 L HN 0.047 nan 8.230 nan 0.000 0.477 411 L N 3.514 124.637 121.223 -0.166 0.000 2.287 411 L HA 0.447 4.790 4.340 0.004 0.000 0.287 411 L C -0.817 176.023 176.870 -0.050 0.000 1.022 411 L CA 0.030 54.784 54.840 -0.143 0.000 0.814 411 L CB 0.989 42.889 42.059 -0.264 0.000 1.217 411 L HN 0.577 nan 8.230 nan 0.000 0.420 412 C N 4.351 123.661 119.300 0.018 0.000 2.417 412 C HA 0.851 5.314 4.460 0.004 0.000 0.324 412 C C -0.214 174.849 174.990 0.121 0.000 1.240 412 C CA -0.982 58.081 59.018 0.075 0.000 1.632 412 C CB 1.106 28.873 27.740 0.044 0.000 2.241 412 C HN 0.734 nan 8.230 nan 0.000 0.499 413 V N 2.519 122.536 119.914 0.172 0.000 2.851 413 V HA 0.838 4.960 4.120 0.004 0.000 0.307 413 V C -0.329 175.861 176.094 0.160 0.000 1.129 413 V CA -0.133 62.281 62.300 0.190 0.000 0.932 413 V CB 1.840 33.824 31.823 0.268 0.000 1.024 413 V HN 1.239 nan 8.190 nan 0.000 0.426 414 A N 5.352 128.255 122.820 0.139 0.000 2.366 414 A HA 0.680 5.002 4.320 0.004 0.000 0.272 414 A C 0.475 178.188 177.584 0.214 0.000 1.135 414 A CA 0.018 52.106 52.037 0.086 0.000 0.804 414 A CB 0.343 19.237 19.000 -0.176 0.000 1.064 414 A HN 1.210 nan 8.150 nan 0.000 0.499 415 C N 1.222 120.624 119.300 0.170 0.000 2.451 415 C HA 0.886 5.349 4.460 0.004 0.000 0.102 415 C C 1.896 176.995 174.990 0.182 0.000 2.708 415 C CA 0.441 59.572 59.018 0.188 0.000 1.944 415 C CB -0.881 26.977 27.740 0.197 0.000 2.859 415 C HN 1.732 nan 8.230 nan 0.000 0.331 416 G N 1.078 109.965 108.800 0.145 0.000 2.582 416 G HA2 -0.333 3.630 3.960 0.004 0.000 0.300 416 G HA3 -0.333 3.630 3.960 0.004 0.000 0.300 416 G C 1.095 176.048 174.900 0.088 0.000 1.300 416 G CA 1.580 46.742 45.100 0.103 0.000 0.959 416 G HN 1.546 nan 8.290 nan 0.000 0.548 417 S N -1.360 114.387 115.700 0.079 0.000 2.419 417 S HA -0.145 4.328 4.470 0.004 0.000 0.233 417 S C 2.038 176.693 174.600 0.092 0.000 1.016 417 S CA 2.108 60.345 58.200 0.062 0.000 0.974 417 S CB -0.413 62.820 63.200 0.054 0.000 0.786 417 S HN 1.174 nan 8.310 nan 0.000 0.492 418 Y N 2.579 122.889 120.300 0.016 0.000 2.128 418 Y HA -0.062 4.490 4.550 0.004 0.000 0.284 418 Y C 2.719 178.631 175.900 0.020 0.000 1.154 418 Y CA 1.952 60.065 58.100 0.021 0.000 1.149 418 Y CB -0.383 38.094 38.460 0.029 0.000 0.976 418 Y HN 0.207 nan 8.280 nan 0.000 0.505 419 R N 0.358 120.933 120.500 0.125 0.000 2.189 419 R HA -0.033 4.309 4.340 0.004 0.000 0.218 419 R C 1.760 178.023 176.300 -0.063 0.000 1.074 419 R CA 0.785 56.895 56.100 0.017 0.000 0.991 419 R CB -0.075 30.294 30.300 0.115 0.000 0.883 419 R HN 0.303 nan 8.270 nan 0.000 0.457 420 R N -0.549 119.921 120.500 -0.050 0.000 2.319 420 R HA 0.068 4.410 4.340 0.004 0.000 0.204 420 R C 0.723 176.970 176.300 -0.088 0.000 0.954 420 R CA 0.671 56.727 56.100 -0.072 0.000 1.066 420 R CB 0.444 30.709 30.300 -0.058 0.000 0.991 420 R HN 0.472 nan 8.270 nan 0.000 0.486 421 G N 1.679 110.398 108.800 -0.136 0.000 2.159 421 G HA2 -0.256 3.706 3.960 0.004 0.000 0.256 421 G HA3 -0.256 3.706 3.960 0.004 0.000 0.256 421 G C -0.067 174.775 174.900 -0.098 0.000 0.977 421 G CA -0.094 44.919 45.100 -0.145 0.000 0.652 421 G HN 0.115 nan 8.290 nan 0.000 0.531 422 K N 0.260 120.623 120.400 -0.061 0.000 2.355 422 K HA 0.555 4.878 4.320 0.004 0.000 0.270 422 K C 1.616 178.212 176.600 -0.007 0.000 1.003 422 K CA 0.327 56.604 56.287 -0.017 0.000 0.957 422 K CB 0.726 33.234 32.500 0.014 0.000 0.939 422 K HN 0.462 nan 8.250 nan 0.000 0.482 423 A N 2.076 124.901 122.820 0.008 0.000 1.969 423 A HA -0.085 4.237 4.320 0.004 0.000 0.218 423 A C 0.938 178.549 177.584 0.045 0.000 1.169 423 A CA 1.753 53.802 52.037 0.019 0.000 0.635 423 A CB -0.340 18.671 19.000 0.019 0.000 0.810 423 A HN 0.796 nan 8.150 nan 0.000 0.445 424 T N -4.414 110.171 114.554 0.050 0.000 2.916 424 T HA 0.594 4.946 4.350 0.004 0.000 0.292 424 T C -0.814 173.930 174.700 0.074 0.000 1.055 424 T CA -0.838 61.300 62.100 0.063 0.000 1.009 424 T CB 1.595 70.494 68.868 0.051 0.000 1.118 424 T HN 0.268 nan 8.240 nan 0.000 0.497 425 C N 0.939 120.287 119.300 0.080 0.000 2.698 425 C HA 0.795 5.257 4.460 0.004 0.000 0.309 425 C C 1.741 176.760 174.990 0.048 0.000 1.186 425 C CA -0.546 58.519 59.018 0.078 0.000 1.474 425 C CB 1.249 29.058 27.740 0.115 0.000 2.020 425 C HN 1.208 nan 8.230 nan 0.000 0.474 426 G N 0.584 109.405 108.800 0.035 0.000 2.712 426 G HA2 0.335 4.298 3.960 0.004 0.000 0.212 426 G HA3 0.335 4.298 3.960 0.004 0.000 0.212 426 G C -0.064 174.823 174.900 -0.021 0.000 1.142 426 G CA 0.955 46.065 45.100 0.016 0.000 0.789 426 G HN 0.938 nan 8.290 nan 0.000 0.535 427 D N -2.423 117.968 120.400 -0.015 0.000 2.738 427 D HA 0.395 5.037 4.640 0.004 0.000 0.308 427 D C -1.336 174.949 176.300 -0.026 0.000 1.311 427 D CA -0.694 53.273 54.000 -0.054 0.000 0.799 427 D CB 1.206 41.966 40.800 -0.068 0.000 1.332 427 D HN -0.028 nan 8.370 nan 0.000 0.441 428 V N 0.126 120.013 119.914 -0.045 0.000 2.588 428 V HA 0.525 4.647 4.120 0.004 0.000 0.304 428 V C -1.239 174.844 176.094 -0.018 0.000 1.042 428 V CA -0.761 61.513 62.300 -0.043 0.000 0.877 428 V CB 1.840 33.619 31.823 -0.072 0.000 0.996 428 V HN 0.595 nan 8.190 nan 0.000 0.425 429 D N 3.712 124.112 120.400 -0.000 0.000 2.462 429 D HA 0.352 4.994 4.640 0.004 0.000 0.245 429 D C -0.749 175.550 176.300 -0.001 0.000 1.122 429 D CA -0.201 53.798 54.000 -0.002 0.000 0.864 429 D CB 2.557 43.372 40.800 0.026 0.000 1.098 429 D HN 0.251 nan 8.370 nan 0.000 0.541 430 V N 3.239 123.155 119.914 0.003 0.000 2.348 430 V HA 0.143 4.265 4.120 0.004 0.000 0.270 430 V C 0.137 176.256 176.094 0.041 0.000 1.037 430 V CA -0.709 61.609 62.300 0.029 0.000 0.872 430 V CB 1.204 33.048 31.823 0.034 0.000 1.002 430 V HN 0.356 nan 8.190 nan 0.000 0.464 431 L N 7.699 128.973 121.223 0.085 0.000 2.276 431 L HA 0.615 4.957 4.340 0.004 0.000 0.286 431 L C -0.396 176.598 176.870 0.208 0.000 1.061 431 L CA 0.428 55.350 54.840 0.138 0.000 0.807 431 L CB 0.755 42.944 42.059 0.216 0.000 1.177 431 L HN 0.504 nan 8.230 nan 0.000 0.429 432 I N 4.451 125.133 120.570 0.187 0.000 2.545 432 I HA 0.566 4.739 4.170 0.004 0.000 0.292 432 I C -0.016 176.187 176.117 0.144 0.000 1.040 432 I CA -0.342 61.049 61.300 0.152 0.000 1.068 432 I CB 2.166 40.254 38.000 0.147 0.000 1.251 432 I HN 0.618 nan 8.210 nan 0.000 0.424 433 T N 2.767 117.344 114.554 0.038 0.000 2.671 433 T HA 0.415 4.767 4.350 0.004 0.000 0.300 433 T C -1.931 172.771 174.700 0.005 0.000 1.238 433 T CA -0.444 61.662 62.100 0.010 0.000 1.020 433 T CB 1.630 70.432 68.868 -0.110 0.000 1.503 433 T HN 0.619 nan 8.240 nan 0.000 0.497 434 H N 0.819 119.835 119.070 -0.090 0.000 2.877 434 H HA 0.358 4.916 4.556 0.004 0.000 0.347 434 H C -2.406 172.680 175.328 -0.403 0.000 1.042 434 H CA -1.687 54.267 56.048 -0.157 0.000 1.276 434 H CB 2.530 32.283 29.762 -0.015 0.000 1.681 434 H HN 0.293 nan 8.280 nan 0.000 0.521 435 P HA -0.165 nan 4.420 nan 0.000 0.218 435 P C 0.912 177.917 177.300 -0.492 0.000 1.146 435 P CA 1.520 63.937 63.100 -1.138 0.000 0.813 435 P CB 0.264 31.534 31.700 -0.716 0.000 0.778 436 D N -1.700 118.747 120.400 0.078 0.000 2.363 436 D HA 0.001 4.643 4.640 0.004 0.000 0.220 436 D C 1.580 177.907 176.300 0.044 0.000 0.994 436 D CA 1.016 55.048 54.000 0.053 0.000 0.890 436 D CB -0.977 39.854 40.800 0.052 0.000 0.906 436 D HN 0.245 nan 8.370 nan 0.000 0.530 437 G N 0.426 109.273 108.800 0.078 0.000 2.253 437 G HA2 -0.325 3.637 3.960 0.004 0.000 0.251 437 G HA3 -0.325 3.637 3.960 0.004 0.000 0.251 437 G C 1.365 176.393 174.900 0.213 0.000 0.998 437 G CA 0.327 45.519 45.100 0.153 0.000 0.621 437 G HN 0.375 nan 8.290 nan 0.000 0.524 438 R N -0.383 120.218 120.500 0.168 0.000 2.568 438 R HA 0.297 4.639 4.340 0.004 0.000 0.254 438 R C 1.829 178.123 176.300 -0.011 0.000 0.925 438 R CA 0.731 56.917 56.100 0.144 0.000 1.025 438 R CB -0.370 29.944 30.300 0.024 0.000 1.428 438 R HN 0.272 nan 8.270 nan 0.000 0.573 439 S N 1.799 117.416 115.700 -0.139 0.000 2.603 439 S HA -0.064 4.408 4.470 0.004 0.000 0.229 439 S C 1.399 175.932 174.600 -0.111 0.000 0.972 439 S CA 0.490 58.521 58.200 -0.282 0.000 0.935 439 S CB -0.358 62.414 63.200 -0.715 0.000 0.769 439 S HN 0.429 nan 8.310 nan 0.000 0.536 440 H N 0.586 119.639 119.070 -0.028 0.000 2.548 440 H HA 0.222 4.780 4.556 0.004 0.000 0.268 440 H C 0.447 175.799 175.328 0.040 0.000 0.975 440 H CA -0.048 56.035 56.048 0.059 0.000 1.195 440 H CB -0.207 29.617 29.762 0.103 0.000 1.397 440 H HN 0.232 nan 8.280 nan 0.000 0.572 441 R N 0.722 120.837 120.500 -0.641 0.000 2.491 441 R HA 0.251 4.593 4.340 0.004 0.000 0.283 441 R C 0.743 176.928 176.300 -0.192 0.000 1.072 441 R CA 0.584 56.422 56.100 -0.438 0.000 1.048 441 R CB 0.445 30.498 30.300 -0.412 0.000 0.983 441 R HN 0.531 nan 8.270 nan 0.000 0.450 442 G N 2.565 111.293 108.800 -0.119 0.000 2.198 442 G HA2 -0.210 3.752 3.960 0.004 0.000 0.257 442 G HA3 -0.210 3.752 3.960 0.004 0.000 0.257 442 G C 0.413 175.242 174.900 -0.117 0.000 1.042 442 G CA -0.195 44.848 45.100 -0.095 0.000 0.791 442 G HN 0.527 nan 8.290 nan 0.000 0.502 443 I N -1.511 119.026 120.570 -0.055 0.000 3.565 443 I HA 0.215 4.387 4.170 0.004 0.000 0.287 443 I C 2.245 178.346 176.117 -0.027 0.000 1.193 443 I CA 0.343 61.600 61.300 -0.071 0.000 1.402 443 I CB -1.137 36.898 38.000 0.058 0.000 1.284 443 I HN 0.187 nan 8.210 nan 0.000 0.454 444 F N 2.553 122.465 119.950 -0.063 0.000 2.032 444 F HA -0.342 4.188 4.527 0.004 0.000 0.297 444 F C 2.766 178.525 175.800 -0.069 0.000 1.125 444 F CA 2.473 60.453 58.000 -0.033 0.000 1.202 444 F CB -0.377 38.627 39.000 0.006 0.000 0.958 444 F HN -0.032 nan 8.300 nan 0.000 0.491 445 S N 0.746 116.462 115.700 0.027 0.000 2.353 445 S HA -0.261 4.212 4.470 0.004 0.000 0.222 445 S C 1.872 176.349 174.600 -0.204 0.000 1.035 445 S CA 1.778 59.918 58.200 -0.100 0.000 1.025 445 S CB -0.614 62.590 63.200 0.006 0.000 0.902 445 S HN 0.536 nan 8.310 nan 0.000 0.440 446 R N 0.931 121.267 120.500 -0.273 0.000 2.235 446 R HA 0.095 4.437 4.340 0.004 0.000 0.213 446 R C 2.111 178.239 176.300 -0.287 0.000 1.059 446 R CA 0.728 56.603 56.100 -0.374 0.000 0.997 446 R CB -0.516 29.377 30.300 -0.679 0.000 0.884 446 R HN 0.342 nan 8.270 nan 0.000 0.462 447 L N 1.269 122.354 121.223 -0.230 0.000 2.068 447 L HA 0.033 4.375 4.340 0.004 0.000 0.204 447 L C 2.018 178.826 176.870 -0.102 0.000 1.076 447 L CA 1.399 56.254 54.840 0.025 0.000 0.753 447 L CB -0.317 41.736 42.059 -0.009 0.000 0.910 447 L HN 0.153 nan 8.230 nan 0.000 0.439 448 L N -0.432 120.607 121.223 -0.306 0.000 2.083 448 L HA -0.209 4.133 4.340 0.004 0.000 0.209 448 L C 2.411 179.168 176.870 -0.188 0.000 1.083 448 L CA 1.488 56.102 54.840 -0.377 0.000 0.752 448 L CB -0.893 40.835 42.059 -0.550 0.000 0.899 448 L HN 0.403 nan 8.230 nan 0.000 0.433 449 D N -0.412 119.911 120.400 -0.128 0.000 2.087 449 D HA -0.208 4.434 4.640 0.004 0.000 0.192 449 D C 2.324 178.628 176.300 0.007 0.000 0.993 449 D CA 1.803 55.773 54.000 -0.050 0.000 0.828 449 D CB 0.218 40.994 40.800 -0.040 0.000 0.968 449 D HN 0.146 nan 8.370 nan 0.000 0.448 450 S N -0.141 115.603 115.700 0.074 0.000 2.365 450 S HA -0.147 4.326 4.470 0.004 0.000 0.225 450 S C 2.318 176.939 174.600 0.035 0.000 1.039 450 S CA 0.935 59.196 58.200 0.100 0.000 1.033 450 S CB -0.347 62.980 63.200 0.213 0.000 0.887 450 S HN 0.239 nan 8.310 nan 0.000 0.447 451 L N 0.571 121.805 121.223 0.019 0.000 2.141 451 L HA -0.057 4.285 4.340 0.004 0.000 0.209 451 L C 2.894 179.805 176.870 0.068 0.000 1.094 451 L CA 1.146 56.018 54.840 0.053 0.000 0.763 451 L CB -0.426 41.678 42.059 0.076 0.000 0.908 451 L HN 0.276 nan 8.230 nan 0.000 0.437 452 R N -0.282 120.224 120.500 0.011 0.000 2.062 452 R HA -0.136 4.207 4.340 0.004 0.000 0.229 452 R C 2.294 178.611 176.300 0.029 0.000 1.128 452 R CA 1.183 57.292 56.100 0.015 0.000 0.960 452 R CB -0.338 29.958 30.300 -0.007 0.000 0.855 452 R HN 0.452 nan 8.270 nan 0.000 0.432 453 Q N 0.807 120.621 119.800 0.023 0.000 2.112 453 Q HA -0.217 4.125 4.340 0.004 0.000 0.206 453 Q C 1.668 177.683 176.000 0.026 0.000 0.987 453 Q CA 1.905 57.722 55.803 0.022 0.000 0.858 453 Q CB -0.121 28.629 28.738 0.021 0.000 0.905 453 Q HN 0.518 nan 8.270 nan 0.000 0.420 454 E N -0.198 120.021 120.200 0.031 0.000 2.463 454 E HA 0.044 4.396 4.350 0.004 0.000 0.191 454 E C 0.689 177.328 176.600 0.065 0.000 1.083 454 E CA 0.438 56.857 56.400 0.032 0.000 0.872 454 E CB -0.034 29.670 29.700 0.006 0.000 0.966 454 E HN 0.368 nan 8.360 nan 0.000 0.491 455 G N 1.132 109.974 108.800 0.070 0.000 2.168 455 G HA2 -0.368 3.594 3.960 0.004 0.000 0.257 455 G HA3 -0.368 3.594 3.960 0.004 0.000 0.257 455 G C 0.236 175.207 174.900 0.118 0.000 0.997 455 G CA 0.444 45.589 45.100 0.076 0.000 0.708 455 G HN 0.481 nan 8.290 nan 0.000 0.520 456 F N 0.325 120.259 119.950 -0.026 0.000 2.187 456 F HA 0.371 4.901 4.527 0.004 0.000 0.295 456 F C 1.447 177.237 175.800 -0.017 0.000 1.091 456 F CA 0.569 58.550 58.000 -0.033 0.000 1.308 456 F CB 0.074 39.043 39.000 -0.052 0.000 1.030 456 F HN 0.126 nan 8.300 nan 0.000 0.487 457 L N 1.394 122.569 121.223 -0.079 0.000 2.281 457 L HA 0.198 4.541 4.340 0.004 0.000 0.285 457 L C 1.332 178.178 176.870 -0.040 0.000 1.074 457 L CA 0.186 54.943 54.840 -0.139 0.000 0.817 457 L CB 1.224 43.240 42.059 -0.071 0.000 1.168 457 L HN 0.170 nan 8.230 nan 0.000 0.434 458 T N -2.257 112.284 114.554 -0.022 0.000 3.023 458 T HA 0.195 4.547 4.350 0.004 0.000 0.249 458 T C 0.152 174.889 174.700 0.062 0.000 1.050 458 T CA -0.000 62.134 62.100 0.057 0.000 1.088 458 T CB 0.209 69.176 68.868 0.165 0.000 0.946 458 T HN 0.549 nan 8.240 nan 0.000 0.480 459 D N 0.470 120.902 120.400 0.054 0.000 2.736 459 D HA 0.534 5.176 4.640 0.004 0.000 0.223 459 D C -1.968 174.356 176.300 0.041 0.000 1.231 459 D CA -0.642 53.388 54.000 0.051 0.000 0.818 459 D CB 1.589 42.428 40.800 0.063 0.000 1.587 459 D HN -0.043 nan 8.370 nan 0.000 0.463 460 D N 1.020 121.434 120.400 0.023 0.000 2.217 460 D HA 0.358 5.001 4.640 0.004 0.000 0.243 460 D C 0.495 176.710 176.300 -0.142 0.000 1.054 460 D CA -0.460 53.515 54.000 -0.043 0.000 0.838 460 D CB 2.044 42.881 40.800 0.062 0.000 1.162 460 D HN 0.266 nan 8.370 nan 0.000 0.472 461 L N 0.850 121.889 121.223 -0.308 0.000 2.286 461 L HA 0.220 4.563 4.340 0.004 0.000 0.203 461 L C 0.161 176.948 176.870 -0.139 0.000 1.068 461 L CA 0.508 55.169 54.840 -0.297 0.000 0.811 461 L CB 0.423 42.072 42.059 -0.682 0.000 0.989 461 L HN 0.137 nan 8.230 nan 0.000 0.467 462 V N -0.204 119.590 119.914 -0.201 0.000 2.509 462 V HA 0.086 4.208 4.120 0.004 0.000 0.289 462 V C 0.805 176.844 176.094 -0.093 0.000 1.026 462 V CA -0.127 62.133 62.300 -0.066 0.000 0.872 462 V CB 1.601 33.428 31.823 0.006 0.000 1.017 462 V HN 0.266 nan 8.190 nan 0.000 0.436 463 S N 2.844 118.569 115.700 0.041 0.000 2.382 463 S HA -0.060 4.412 4.470 0.004 0.000 0.228 463 S C 0.631 175.442 174.600 0.352 0.000 1.027 463 S CA 0.931 59.249 58.200 0.198 0.000 0.991 463 S CB 0.139 63.441 63.200 0.171 0.000 0.823 463 S HN 0.766 nan 8.310 nan 0.000 0.469 464 Q N -0.088 119.871 119.800 0.265 0.000 2.295 464 Q HA 0.422 4.764 4.340 0.004 0.000 0.268 464 Q C -2.142 173.943 176.000 0.141 0.000 1.010 464 Q CA -0.353 55.638 55.803 0.314 0.000 0.856 464 Q CB 1.894 30.821 28.738 0.314 0.000 1.349 464 Q HN 0.460 nan 8.270 nan 0.000 0.412 465 E N 3.061 123.307 120.200 0.076 0.000 2.216 465 E HA 0.223 4.575 4.350 0.004 0.000 0.260 465 E C -1.220 175.364 176.600 -0.027 0.000 0.880 465 E CA -0.445 55.978 56.400 0.038 0.000 0.765 465 E CB 1.267 31.006 29.700 0.066 0.000 1.174 465 E HN 0.437 nan 8.360 nan 0.000 0.417 466 E N 3.477 123.670 120.200 -0.013 0.000 2.081 466 E HA 0.172 4.524 4.350 0.004 0.000 0.281 466 E C -0.813 175.799 176.600 0.019 0.000 0.986 466 E CA -0.476 55.909 56.400 -0.026 0.000 0.796 466 E CB 1.046 30.734 29.700 -0.021 0.000 1.085 466 E HN 0.332 nan 8.360 nan 0.000 0.398 467 N N 2.728 121.457 118.700 0.049 0.000 2.696 467 N HA 0.240 4.982 4.740 0.004 0.000 0.246 467 N C 0.485 176.091 175.510 0.160 0.000 1.057 467 N CA 0.483 53.603 53.050 0.117 0.000 0.867 467 N CB 0.710 39.288 38.487 0.151 0.000 1.141 467 N HN 0.680 nan 8.380 nan 0.000 0.517 468 G N 2.959 111.779 108.800 0.034 0.000 2.556 468 G HA2 -0.328 3.634 3.960 0.004 0.000 0.283 468 G HA3 -0.328 3.634 3.960 0.004 0.000 0.283 468 G C 0.359 175.265 174.900 0.009 0.000 1.177 468 G CA 0.176 45.240 45.100 -0.060 0.000 0.978 468 G HN 0.585 nan 8.290 nan 0.000 0.554 469 Q N 0.925 120.745 119.800 0.034 0.000 2.320 469 Q HA 0.146 4.488 4.340 0.004 0.000 0.201 469 Q C 0.757 176.825 176.000 0.113 0.000 0.910 469 Q CA 0.224 56.074 55.803 0.078 0.000 0.946 469 Q CB 0.276 29.073 28.738 0.099 0.000 1.062 469 Q HN 0.592 nan 8.270 nan 0.000 0.503 470 Q N 0.961 120.841 119.800 0.134 0.000 2.257 470 Q HA 0.268 4.611 4.340 0.004 0.000 0.255 470 Q C -0.703 175.282 176.000 -0.025 0.000 0.920 470 Q CA -0.036 55.826 55.803 0.098 0.000 0.927 470 Q CB 1.297 30.124 28.738 0.148 0.000 1.229 470 Q HN 0.114 nan 8.270 nan 0.000 0.433 471 Q N 1.936 121.645 119.800 -0.151 0.000 2.322 471 Q HA 0.428 4.770 4.340 0.004 0.000 0.265 471 Q C -1.079 174.668 176.000 -0.423 0.000 0.985 471 Q CA -0.430 55.075 55.803 -0.497 0.000 0.849 471 Q CB 2.270 30.426 28.738 -0.970 0.000 1.274 471 Q HN 0.297 nan 8.270 nan 0.000 0.449 472 K N 2.240 122.484 120.400 -0.260 0.000 2.371 472 K HA 0.395 4.717 4.320 0.004 0.000 0.251 472 K C -2.003 174.811 176.600 0.356 0.000 0.934 472 K CA -0.699 55.635 56.287 0.078 0.000 0.798 472 K CB 1.404 33.943 32.500 0.065 0.000 1.204 472 K HN 0.600 nan 8.250 nan 0.000 0.427 473 Y N 4.848 125.367 120.300 0.365 0.000 2.364 473 Y HA 0.481 5.033 4.550 0.004 0.000 0.340 473 Y C -1.699 174.266 175.900 0.109 0.000 0.975 473 Y CA -0.871 57.402 58.100 0.289 0.000 1.089 473 Y CB 1.129 39.698 38.460 0.182 0.000 1.192 473 Y HN 0.424 nan 8.280 nan 0.000 0.454 474 L N 7.438 128.285 121.223 -0.625 0.000 2.342 474 L HA 0.771 5.114 4.340 0.004 0.000 0.276 474 L C 0.098 176.393 176.870 -0.959 0.000 0.997 474 L CA -0.461 54.064 54.840 -0.526 0.000 0.838 474 L CB 1.190 43.121 42.059 -0.215 0.000 1.224 474 L HN 0.936 nan 8.230 nan 0.000 0.416 475 G N 2.451 110.803 108.800 -0.748 0.000 2.846 475 G HA2 0.710 4.672 3.960 0.004 0.000 0.299 475 G HA3 0.710 4.672 3.960 0.004 0.000 0.299 475 G C -1.581 173.176 174.900 -0.238 0.000 1.242 475 G CA -0.390 44.417 45.100 -0.488 0.000 0.800 475 G HN 0.156 nan 8.290 nan 0.000 0.538 476 V N 0.045 119.908 119.914 -0.085 0.000 2.638 476 V HA 0.583 4.705 4.120 0.004 0.000 0.306 476 V C 0.074 176.087 176.094 -0.136 0.000 1.052 476 V CA -0.717 61.522 62.300 -0.101 0.000 0.885 476 V CB 0.777 32.590 31.823 -0.016 0.000 0.999 476 V HN 1.319 nan 8.190 nan 0.000 0.424 477 C N 3.688 122.835 119.300 -0.254 0.000 2.913 477 C HA 1.001 5.463 4.460 0.004 0.000 0.322 477 C C -0.564 174.167 174.990 -0.431 0.000 1.292 477 C CA -0.907 57.770 59.018 -0.567 0.000 1.649 477 C CB 2.082 29.146 27.740 -1.127 0.000 2.139 477 C HN 1.087 nan 8.230 nan 0.000 0.475 478 R N 1.503 121.683 120.500 -0.533 0.000 2.542 478 R HA 0.535 4.878 4.340 0.004 0.000 0.284 478 R C -1.566 174.681 176.300 -0.089 0.000 1.167 478 R CA -0.557 55.357 56.100 -0.311 0.000 1.000 478 R CB 0.942 30.960 30.300 -0.470 0.000 1.229 478 R HN 0.955 nan 8.270 nan 0.000 0.416 479 L N 5.071 126.337 121.223 0.072 0.000 2.483 479 L HA 0.270 4.612 4.340 0.004 0.000 0.275 479 L C -1.780 175.142 176.870 0.087 0.000 1.220 479 L CA -1.543 53.419 54.840 0.204 0.000 0.833 479 L CB 0.295 42.435 42.059 0.135 0.000 1.102 479 L HN 0.472 nan 8.230 nan 0.000 0.490 480 P HA 0.282 nan 4.420 nan 0.000 0.270 480 P C -0.343 176.967 177.300 0.016 0.000 1.223 480 P CA 0.088 63.212 63.100 0.039 0.000 0.785 480 P CB 0.725 32.441 31.700 0.028 0.000 0.923 481 G N 1.003 109.806 108.800 0.005 0.000 2.592 481 G HA2 0.075 4.037 3.960 0.004 0.000 0.685 481 G HA3 0.075 4.037 3.960 0.004 0.000 0.685 481 G C -3.170 171.727 174.900 -0.005 0.000 1.278 481 G CA -1.007 44.093 45.100 0.001 0.000 0.822 481 G HN 0.485 nan 8.290 nan 0.000 0.652 482 P HA 0.489 nan 4.420 nan 0.000 0.274 482 P C 1.080 178.379 177.300 -0.001 0.000 1.231 482 P CA 1.293 64.392 63.100 -0.001 0.000 0.790 482 P CB 1.181 32.883 31.700 0.003 0.000 0.951 483 G N 1.285 110.085 108.800 -0.000 0.000 2.155 483 G HA2 -0.202 3.760 3.960 0.004 0.000 0.257 483 G HA3 -0.202 3.760 3.960 0.004 0.000 0.257 483 G C 0.266 175.164 174.900 -0.003 0.000 0.983 483 G CA -0.264 44.838 45.100 0.004 0.000 0.676 483 G HN 0.603 nan 8.290 nan 0.000 0.528 484 R N 0.153 120.639 120.500 -0.023 0.000 2.410 484 R HA 0.521 4.863 4.340 0.004 0.000 0.288 484 R C 0.920 177.178 176.300 -0.070 0.000 1.051 484 R CA -0.468 55.609 56.100 -0.038 0.000 1.021 484 R CB 0.779 31.048 30.300 -0.051 0.000 1.032 484 R HN 0.394 nan 8.270 nan 0.000 0.481 485 R N 0.754 121.229 120.500 -0.041 0.000 2.553 485 R HA 0.253 4.595 4.340 0.004 0.000 0.263 485 R C -0.262 175.981 176.300 -0.096 0.000 1.066 485 R CA -0.707 55.384 56.100 -0.014 0.000 1.135 485 R CB 0.587 30.922 30.300 0.059 0.000 1.148 485 R HN 0.509 nan 8.270 nan 0.000 0.558 486 H N 0.573 119.643 119.070 0.000 0.000 2.511 486 H HA 0.323 4.881 4.556 0.004 0.000 0.346 486 H C -0.124 175.238 175.328 0.057 0.000 1.128 486 H CA -0.009 55.997 56.048 -0.069 0.000 1.342 486 H CB 0.774 30.339 29.762 -0.329 0.000 1.470 486 H HN 0.066 nan 8.280 nan 0.000 0.546 487 R N 1.778 122.325 120.500 0.080 0.000 2.795 487 R HA 0.391 4.733 4.340 0.004 0.000 0.275 487 R C -0.470 175.678 176.300 -0.254 0.000 0.981 487 R CA -1.152 54.930 56.100 -0.030 0.000 0.917 487 R CB 1.656 31.921 30.300 -0.058 0.000 1.202 487 R HN 0.548 nan 8.270 nan 0.000 0.469 488 R N 1.672 121.874 120.500 -0.497 0.000 2.316 488 R HA 0.230 4.572 4.340 0.004 0.000 0.314 488 R C -0.317 175.819 176.300 -0.273 0.000 1.069 488 R CA -0.506 55.246 56.100 -0.581 0.000 0.959 488 R CB 0.030 29.946 30.300 -0.641 0.000 0.987 488 R HN 0.342 nan 8.270 nan 0.000 0.446 489 L N 3.220 124.322 121.223 -0.202 0.000 2.385 489 L HA 0.471 4.813 4.340 0.004 0.000 0.273 489 L C -1.261 175.619 176.870 0.016 0.000 0.990 489 L CA -0.435 54.370 54.840 -0.058 0.000 0.821 489 L CB 2.075 44.128 42.059 -0.010 0.000 1.279 489 L HN 0.397 nan 8.230 nan 0.000 0.412 490 D N 5.348 125.774 120.400 0.043 0.000 2.498 490 D HA 0.593 5.235 4.640 0.004 0.000 0.247 490 D C -0.757 175.616 176.300 0.122 0.000 1.070 490 D CA 0.237 54.285 54.000 0.081 0.000 0.842 490 D CB 2.484 43.290 40.800 0.010 0.000 1.361 490 D HN 0.470 nan 8.370 nan 0.000 0.484 491 I N 2.184 122.890 120.570 0.228 0.000 2.466 491 I HA 0.412 4.584 4.170 0.004 0.000 0.289 491 I C -0.766 175.483 176.117 0.221 0.000 1.026 491 I CA -0.761 60.652 61.300 0.188 0.000 1.078 491 I CB 1.665 39.765 38.000 0.166 0.000 1.249 491 I HN 0.110 nan 8.210 nan 0.000 0.429 492 I N 6.851 127.474 120.570 0.088 0.000 2.447 492 I HA 0.374 4.547 4.170 0.004 0.000 0.287 492 I C -0.559 175.631 176.117 0.122 0.000 1.023 492 I CA -0.634 60.689 61.300 0.037 0.000 1.083 492 I CB 2.007 39.844 38.000 -0.272 0.000 1.245 492 I HN 0.100 nan 8.210 nan 0.000 0.434 493 V N 6.814 126.825 119.914 0.160 0.000 2.370 493 V HA 0.676 4.798 4.120 0.004 0.000 0.283 493 V C -0.128 176.068 176.094 0.170 0.000 1.023 493 V CA -0.657 61.765 62.300 0.202 0.000 0.857 493 V CB 1.648 33.634 31.823 0.272 0.000 0.985 493 V HN 0.552 nan 8.190 nan 0.000 0.443 494 V N 3.716 123.729 119.914 0.166 0.000 2.962 494 V HA 0.800 4.922 4.120 0.004 0.000 0.313 494 V C -2.741 173.259 176.094 -0.157 0.000 1.099 494 V CA -2.637 59.726 62.300 0.104 0.000 0.971 494 V CB 2.482 34.404 31.823 0.166 0.000 1.028 494 V HN 0.634 nan 8.190 nan 0.000 0.430 495 P HA 0.081 nan 4.420 nan 0.000 0.271 495 P C -0.102 177.120 177.300 -0.131 0.000 1.218 495 P CA 0.148 62.879 63.100 -0.614 0.000 0.780 495 P CB 0.749 32.364 31.700 -0.143 0.000 0.901 496 Y N 2.927 123.102 120.300 -0.210 0.000 2.193 496 Y HA -0.259 4.293 4.550 0.004 0.000 0.285 496 Y C 2.642 178.585 175.900 0.072 0.000 1.166 496 Y CA 2.597 60.678 58.100 -0.032 0.000 1.181 496 Y CB -0.972 37.475 38.460 -0.022 0.000 0.976 496 Y HN 0.436 nan 8.280 nan 0.000 0.520 497 S N -0.537 115.207 115.700 0.073 0.000 2.440 497 S HA -0.199 4.273 4.470 0.004 0.000 0.238 497 S C 1.317 175.918 174.600 0.002 0.000 1.010 497 S CA 1.645 59.852 58.200 0.012 0.000 0.972 497 S CB -0.452 62.778 63.200 0.049 0.000 0.774 497 S HN 0.705 nan 8.310 nan 0.000 0.501 498 E N -0.648 119.579 120.200 0.044 0.000 2.501 498 E HA 0.222 4.574 4.350 0.004 0.000 0.201 498 E C 0.877 177.535 176.600 0.097 0.000 1.016 498 E CA -0.333 56.107 56.400 0.067 0.000 0.920 498 E CB -0.105 29.663 29.700 0.113 0.000 1.023 498 E HN 0.528 nan 8.360 nan 0.000 0.474 499 F N 2.724 122.626 119.950 -0.079 0.000 2.095 499 F HA -0.241 4.288 4.527 0.004 0.000 0.298 499 F C 2.233 178.028 175.800 -0.008 0.000 1.104 499 F CA 1.663 59.639 58.000 -0.040 0.000 1.232 499 F CB -0.412 38.522 39.000 -0.110 0.000 0.987 499 F HN 0.028 nan 8.300 nan 0.000 0.475 500 A N -0.355 122.374 122.820 -0.152 0.000 1.851 500 A HA -0.270 4.052 4.320 0.004 0.000 0.216 500 A C 2.442 179.940 177.584 -0.143 0.000 1.195 500 A CA 2.095 54.014 52.037 -0.195 0.000 0.622 500 A CB -1.674 17.282 19.000 -0.072 0.000 0.831 500 A HN 0.562 nan 8.150 nan 0.000 0.444 501 C N -1.050 118.204 119.300 -0.076 0.000 2.422 501 C HA 0.077 4.539 4.460 0.004 0.000 0.279 501 C C 3.310 178.277 174.990 -0.038 0.000 1.305 501 C CA 0.703 59.687 59.018 -0.057 0.000 1.757 501 C CB -1.461 26.245 27.740 -0.055 0.000 1.962 501 C HN 0.695 nan 8.230 nan 0.000 0.499 502 A N 0.045 122.857 122.820 -0.012 0.000 1.898 502 A HA -0.099 4.223 4.320 0.004 0.000 0.216 502 A C 2.021 179.712 177.584 0.179 0.000 1.181 502 A CA 1.424 53.540 52.037 0.132 0.000 0.620 502 A CB -0.602 18.535 19.000 0.228 0.000 0.819 502 A HN 0.471 nan 8.150 nan 0.000 0.442 503 L N -0.811 120.359 121.223 -0.088 0.000 2.046 503 L HA -0.116 4.226 4.340 0.004 0.000 0.208 503 L C 2.233 179.117 176.870 0.023 0.000 1.077 503 L CA 1.872 56.636 54.840 -0.126 0.000 0.747 503 L CB -0.614 41.158 42.059 -0.479 0.000 0.896 503 L HN 0.342 nan 8.230 nan 0.000 0.432 504 L N -1.622 119.613 121.223 0.020 0.000 2.017 504 L HA -0.230 4.113 4.340 0.004 0.000 0.208 504 L C 2.366 179.291 176.870 0.092 0.000 1.073 504 L CA 1.895 56.788 54.840 0.088 0.000 0.745 504 L CB -0.982 41.116 42.059 0.065 0.000 0.894 504 L HN 0.443 nan 8.230 nan 0.000 0.432 505 Y N -0.738 119.487 120.300 -0.125 0.000 2.114 505 Y HA -0.270 4.282 4.550 0.004 0.000 0.284 505 Y C 2.109 177.816 175.900 -0.322 0.000 1.143 505 Y CA 1.965 59.895 58.100 -0.284 0.000 1.135 505 Y CB -0.491 37.663 38.460 -0.510 0.000 0.980 505 Y HN 0.193 nan 8.280 nan 0.000 0.499 506 F N -1.007 118.998 119.950 0.092 0.000 2.604 506 F HA -0.090 4.440 4.527 0.004 0.000 0.298 506 F C 2.166 177.950 175.800 -0.027 0.000 1.131 506 F CA 1.241 59.244 58.000 0.004 0.000 1.457 506 F CB -0.288 38.772 39.000 0.100 0.000 1.095 506 F HN -0.053 nan 8.300 nan 0.000 0.574 507 T N -0.773 113.842 114.554 0.101 0.000 3.054 507 T HA 0.215 4.568 4.350 0.004 0.000 0.259 507 T C 1.587 176.284 174.700 -0.006 0.000 1.092 507 T CA 0.730 62.867 62.100 0.062 0.000 1.121 507 T CB -0.576 68.321 68.868 0.048 0.000 0.912 507 T HN 0.479 nan 8.240 nan 0.000 0.489 508 G N 1.914 110.689 108.800 -0.042 0.000 2.581 508 G HA2 -0.309 3.653 3.960 0.004 0.000 0.291 508 G HA3 -0.309 3.653 3.960 0.004 0.000 0.291 508 G C 0.486 175.402 174.900 0.026 0.000 1.277 508 G CA 0.202 45.274 45.100 -0.047 0.000 0.959 508 G HN 0.963 nan 8.290 nan 0.000 0.554 509 S N -0.093 115.603 115.700 -0.006 0.000 2.617 509 S HA 0.573 5.045 4.470 0.004 0.000 0.255 509 S C 1.963 176.475 174.600 -0.146 0.000 1.318 509 S CA 0.824 58.971 58.200 -0.089 0.000 0.978 509 S CB 1.047 64.174 63.200 -0.121 0.000 0.961 509 S HN 2.289 nan 8.310 nan 0.000 0.582 510 A N 0.289 122.933 122.820 -0.294 0.000 1.978 510 A HA -0.117 4.205 4.320 0.004 0.000 0.220 510 A C 2.103 179.471 177.584 -0.360 0.000 1.170 510 A CA 1.538 53.356 52.037 -0.366 0.000 0.636 510 A CB -1.313 17.424 19.000 -0.437 0.000 0.810 510 A HN 0.932 nan 8.150 nan 0.000 0.448 511 H N -2.128 116.750 119.070 -0.319 0.000 2.395 511 H HA -0.061 4.498 4.556 0.004 0.000 0.299 511 H C 1.942 177.149 175.328 -0.202 0.000 1.070 511 H CA 1.401 57.198 56.048 -0.418 0.000 1.356 511 H CB -0.591 28.541 29.762 -1.049 0.000 1.401 511 H HN 0.657 nan 8.280 nan 0.000 0.524 512 F N 2.493 122.361 119.950 -0.137 0.000 2.102 512 F HA -0.218 4.312 4.527 0.004 0.000 0.298 512 F C 2.028 177.787 175.800 -0.070 0.000 1.105 512 F CA 1.097 59.061 58.000 -0.061 0.000 1.239 512 F CB -0.003 38.966 39.000 -0.052 0.000 0.991 512 F HN -0.012 nan 8.300 nan 0.000 0.474 513 N N 0.627 119.219 118.700 -0.180 0.000 2.104 513 N HA -0.205 4.537 4.740 0.004 0.000 0.190 513 N C 1.978 177.347 175.510 -0.235 0.000 1.024 513 N CA 1.293 54.183 53.050 -0.266 0.000 0.853 513 N CB -0.651 37.706 38.487 -0.217 0.000 1.008 513 N HN 0.349 nan 8.380 nan 0.000 0.424 514 R N 0.756 121.160 120.500 -0.159 0.000 2.083 514 R HA -0.117 4.226 4.340 0.004 0.000 0.237 514 R C 2.339 178.577 176.300 -0.103 0.000 1.137 514 R CA 1.808 57.854 56.100 -0.091 0.000 0.951 514 R CB -0.187 30.095 30.300 -0.029 0.000 0.851 514 R HN 0.401 nan 8.270 nan 0.000 0.434 515 S N -0.103 115.521 115.700 -0.126 0.000 2.383 515 S HA -0.130 4.342 4.470 0.004 0.000 0.227 515 S C 2.050 176.532 174.600 -0.197 0.000 1.026 515 S CA 1.003 59.137 58.200 -0.110 0.000 0.981 515 S CB -0.118 63.055 63.200 -0.045 0.000 0.818 515 S HN 0.195 nan 8.310 nan 0.000 0.472 516 M N 1.463 120.840 119.600 -0.371 0.000 2.229 516 M HA 0.070 4.552 4.480 0.004 0.000 0.264 516 M C 2.407 178.573 176.300 -0.222 0.000 1.063 516 M CA 1.209 56.282 55.300 -0.378 0.000 1.114 516 M CB -1.124 31.119 32.600 -0.595 0.000 1.387 516 M HN 0.435 nan 8.290 nan 0.000 0.420 517 R N -0.170 120.225 120.500 -0.174 0.000 2.073 517 R HA -0.007 4.335 4.340 0.004 0.000 0.229 517 R C 2.341 178.590 176.300 -0.085 0.000 1.120 517 R CA 1.335 57.370 56.100 -0.110 0.000 0.967 517 R CB -0.458 29.797 30.300 -0.076 0.000 0.862 517 R HN 0.358 nan 8.270 nan 0.000 0.436 518 A N 1.484 124.257 122.820 -0.078 0.000 1.908 518 A HA -0.174 4.148 4.320 0.004 0.000 0.218 518 A C 2.144 179.696 177.584 -0.054 0.000 1.181 518 A CA 1.168 53.172 52.037 -0.055 0.000 0.627 518 A CB -0.561 18.415 19.000 -0.040 0.000 0.818 518 A HN 0.320 nan 8.150 nan 0.000 0.445 519 L N -0.885 120.298 121.223 -0.066 0.000 2.056 519 L HA -0.087 4.255 4.340 0.004 0.000 0.207 519 L C 2.799 179.636 176.870 -0.055 0.000 1.078 519 L CA 1.418 56.226 54.840 -0.054 0.000 0.749 519 L CB -0.359 41.664 42.059 -0.060 0.000 0.901 519 L HN 0.386 nan 8.230 nan 0.000 0.433 520 A N 0.043 122.818 122.820 -0.075 0.000 1.883 520 A HA -0.298 4.024 4.320 0.004 0.000 0.217 520 A C 2.377 179.932 177.584 -0.047 0.000 1.186 520 A CA 2.114 54.112 52.037 -0.066 0.000 0.624 520 A CB -0.633 18.319 19.000 -0.080 0.000 0.822 520 A HN 0.487 nan 8.150 nan 0.000 0.444 521 K N -0.359 120.012 120.400 -0.047 0.000 2.044 521 K HA -0.209 4.114 4.320 0.004 0.000 0.210 521 K C 2.119 178.700 176.600 -0.031 0.000 1.049 521 K CA 2.257 58.522 56.287 -0.038 0.000 0.927 521 K CB -0.454 32.022 32.500 -0.040 0.000 0.713 521 K HN 0.638 nan 8.250 nan 0.000 0.443 522 T N -0.989 113.547 114.554 -0.029 0.000 2.929 522 T HA -0.043 4.309 4.350 0.004 0.000 0.271 522 T C 1.367 176.057 174.700 -0.017 0.000 1.085 522 T CA 0.864 62.951 62.100 -0.022 0.000 1.125 522 T CB -0.014 68.843 68.868 -0.018 0.000 0.874 522 T HN 0.128 nan 8.240 nan 0.000 0.494 523 K N 0.963 121.351 120.400 -0.020 0.000 2.374 523 K HA 0.303 4.625 4.320 0.004 0.000 0.196 523 K C 1.394 177.984 176.600 -0.016 0.000 1.023 523 K CA 0.520 56.799 56.287 -0.015 0.000 1.103 523 K CB 0.189 32.680 32.500 -0.015 0.000 0.848 523 K HN 0.582 nan 8.250 nan 0.000 0.528 524 G N 2.053 110.842 108.800 -0.019 0.000 2.212 524 G HA2 -0.267 3.695 3.960 0.004 0.000 0.255 524 G HA3 -0.267 3.695 3.960 0.004 0.000 0.255 524 G C -0.050 174.838 174.900 -0.021 0.000 1.062 524 G CA 0.337 45.426 45.100 -0.018 0.000 0.815 524 G HN 0.236 nan 8.290 nan 0.000 0.497 525 M N -0.304 119.280 119.600 -0.027 0.000 2.667 525 M HA 0.671 5.153 4.480 0.004 0.000 0.286 525 M C 0.072 176.349 176.300 -0.038 0.000 1.270 525 M CA -0.565 54.717 55.300 -0.031 0.000 0.826 525 M CB 2.598 35.178 32.600 -0.034 0.000 1.743 525 M HN 0.634 nan 8.290 nan 0.000 0.460 526 S N 1.127 116.803 115.700 -0.040 0.000 2.536 526 S HA 0.828 5.300 4.470 0.004 0.000 0.287 526 S C -1.532 173.036 174.600 -0.054 0.000 1.101 526 S CA -0.836 57.337 58.200 -0.045 0.000 0.950 526 S CB 2.026 65.205 63.200 -0.035 0.000 1.056 526 S HN 0.622 nan 8.310 nan 0.000 0.481 527 L N 3.039 124.222 121.223 -0.067 0.000 2.349 527 L HA 0.816 5.158 4.340 0.004 0.000 0.278 527 L C -0.171 176.648 176.870 -0.084 0.000 0.996 527 L CA 0.234 55.025 54.840 -0.082 0.000 0.825 527 L CB 1.705 43.697 42.059 -0.112 0.000 1.243 527 L HN 1.104 nan 8.230 nan 0.000 0.412 528 S N 1.989 117.627 115.700 -0.104 0.000 2.810 528 S HA 0.482 4.954 4.470 0.004 0.000 0.315 528 S C 0.556 174.960 174.600 -0.325 0.000 1.138 528 S CA -0.077 58.007 58.200 -0.194 0.000 0.889 528 S CB 1.049 64.177 63.200 -0.120 0.000 1.236 528 S HN 0.705 nan 8.310 nan 0.000 0.548 529 E N -0.286 119.494 120.200 -0.700 0.000 2.418 529 E HA -0.095 4.258 4.350 0.004 0.000 0.197 529 E C 0.960 177.277 176.600 -0.471 0.000 1.026 529 E CA 0.857 56.760 56.400 -0.828 0.000 0.862 529 E CB -0.412 28.464 29.700 -1.374 0.000 0.799 529 E HN 0.682 nan 8.360 nan 0.000 0.518 530 H N 0.760 119.717 119.070 -0.188 0.000 2.439 530 H HA 0.458 5.017 4.556 0.004 0.000 0.299 530 H C 0.884 176.170 175.328 -0.070 0.000 1.033 530 H CA 1.052 57.045 56.048 -0.093 0.000 1.348 530 H CB 0.830 30.544 29.762 -0.080 0.000 1.449 530 H HN 0.278 nan 8.280 nan 0.000 0.544 531 A N 0.384 123.229 122.820 0.043 0.000 2.515 531 A HA 0.390 4.713 4.320 0.004 0.000 0.292 531 A C -1.985 175.583 177.584 -0.027 0.000 1.065 531 A CA -0.700 51.339 52.037 0.004 0.000 0.641 531 A CB 0.669 19.680 19.000 0.018 0.000 1.306 531 A HN 0.073 nan 8.150 nan 0.000 0.441 532 L N 0.986 122.189 121.223 -0.032 0.000 2.282 532 L HA 0.815 5.158 4.340 0.004 0.000 0.288 532 L C -0.258 176.595 176.870 -0.028 0.000 1.033 532 L CA 0.462 55.276 54.840 -0.043 0.000 0.807 532 L CB 1.293 43.322 42.059 -0.049 0.000 1.209 532 L HN 0.696 nan 8.230 nan 0.000 0.423 533 S N 1.183 116.866 115.700 -0.029 0.000 2.627 533 S HA 0.645 5.117 4.470 0.004 0.000 0.283 533 S C -0.639 173.947 174.600 -0.022 0.000 1.127 533 S CA -0.467 57.719 58.200 -0.022 0.000 0.863 533 S CB 1.738 64.926 63.200 -0.020 0.000 1.121 533 S HN 0.813 nan 8.310 nan 0.000 0.479 534 T N 0.098 114.641 114.554 -0.017 0.000 2.860 534 T HA 0.613 4.965 4.350 0.004 0.000 0.299 534 T C 0.495 175.185 174.700 -0.018 0.000 1.045 534 T CA -0.521 61.570 62.100 -0.016 0.000 1.071 534 T CB 0.310 69.171 68.868 -0.012 0.000 0.985 534 T HN 0.822 nan 8.240 nan 0.000 0.537 535 A N 2.171 124.981 122.820 -0.017 0.000 2.520 535 A HA 0.475 4.797 4.320 0.004 0.000 0.235 535 A C 1.035 178.610 177.584 -0.015 0.000 1.065 535 A CA -0.348 51.679 52.037 -0.018 0.000 0.764 535 A CB -0.513 18.477 19.000 -0.017 0.000 1.002 535 A HN 1.636 nan 8.150 nan 0.000 0.502 536 V N 0.932 120.837 119.914 -0.015 0.000 3.096 536 V HA 0.443 4.565 4.120 0.004 0.000 0.306 536 V C 0.478 176.565 176.094 -0.010 0.000 1.088 536 V CA -0.658 61.634 62.300 -0.013 0.000 1.129 536 V CB 0.526 32.341 31.823 -0.014 0.000 1.014 536 V HN 0.652 nan 8.190 nan 0.000 0.486 537 V N 4.791 124.700 119.914 -0.009 0.000 2.498 537 V HA 0.503 4.626 4.120 0.004 0.000 0.279 537 V C 0.480 176.572 176.094 -0.002 0.000 1.048 537 V CA -0.391 61.906 62.300 -0.005 0.000 0.967 537 V CB 0.606 32.426 31.823 -0.005 0.000 0.988 537 V HN 1.036 nan 8.190 nan 0.000 0.473 538 R N 3.204 123.705 120.500 0.003 0.000 2.575 538 R HA 0.460 4.802 4.340 0.004 0.000 0.293 538 R C -0.543 175.770 176.300 0.022 0.000 0.983 538 R CA -0.909 55.197 56.100 0.010 0.000 0.887 538 R CB 1.495 31.801 30.300 0.009 0.000 1.184 538 R HN 0.830 nan 8.270 nan 0.000 0.445 539 N N 0.347 119.068 118.700 0.035 0.000 2.255 539 N HA -0.022 4.720 4.740 0.004 0.000 0.253 539 N C 0.568 176.136 175.510 0.098 0.000 1.313 539 N CA -0.177 52.912 53.050 0.066 0.000 0.912 539 N CB 0.006 38.537 38.487 0.073 0.000 1.145 539 N HN 0.400 nan 8.380 nan 0.000 0.511 540 T N -0.887 113.747 114.554 0.134 0.000 2.737 540 T HA -0.171 4.182 4.350 0.004 0.000 0.269 540 T C 0.872 175.587 174.700 0.025 0.000 1.040 540 T CA 1.773 63.909 62.100 0.060 0.000 1.142 540 T CB -0.669 68.204 68.868 0.008 0.000 0.861 540 T HN 0.531 nan 8.240 nan 0.000 0.456 541 H N 0.394 119.458 119.070 -0.009 0.000 2.563 541 H HA 0.358 4.916 4.556 0.004 0.000 0.272 541 H C 1.571 176.892 175.328 -0.011 0.000 1.005 541 H CA 0.104 56.146 56.048 -0.010 0.000 1.171 541 H CB -0.648 29.108 29.762 -0.009 0.000 1.351 541 H HN 0.449 nan 8.280 nan 0.000 0.602 542 G N 0.256 109.117 108.800 0.102 0.000 2.353 542 G HA2 -0.253 3.709 3.960 0.004 0.000 0.294 542 G HA3 -0.253 3.709 3.960 0.004 0.000 0.294 542 G C -0.464 174.461 174.900 0.041 0.000 1.077 542 G CA 0.151 45.280 45.100 0.049 0.000 1.098 542 G HN 0.472 nan 8.290 nan 0.000 0.511 543 C N -0.208 119.116 119.300 0.039 0.000 2.535 543 C HA 0.851 5.314 4.460 0.004 0.000 0.319 543 C C 0.772 175.763 174.990 0.002 0.000 1.171 543 C CA -0.578 58.449 59.018 0.016 0.000 1.394 543 C CB 1.087 28.833 27.740 0.010 0.000 1.990 543 C HN 1.308 nan 8.230 nan 0.000 0.466 544 K N 0.673 121.071 120.400 -0.004 0.000 2.441 544 K HA 0.378 4.701 4.320 0.004 0.000 0.273 544 K C 0.044 176.636 176.600 -0.013 0.000 1.090 544 K CA 1.218 57.499 56.287 -0.009 0.000 1.158 544 K CB -0.842 31.652 32.500 -0.011 0.000 0.847 544 K HN 1.753 nan 8.250 nan 0.000 0.483 545 V N 0.625 120.532 119.914 -0.012 0.000 3.265 545 V HA 0.652 4.774 4.120 0.004 0.000 0.346 545 V C 0.618 176.704 176.094 -0.013 0.000 1.447 545 V CA 0.390 62.681 62.300 -0.015 0.000 1.179 545 V CB 0.069 31.883 31.823 -0.016 0.000 1.103 545 V HN 1.507 nan 8.190 nan 0.000 0.530 546 G N 0.586 109.378 108.800 -0.013 0.000 1.895 546 G HA2 0.475 4.438 3.960 0.004 0.000 0.302 546 G HA3 0.475 4.438 3.960 0.004 0.000 0.302 546 G C -3.461 171.430 174.900 -0.015 0.000 1.691 546 G CA -0.524 44.568 45.100 -0.013 0.000 0.929 546 G HN 0.088 nan 8.290 nan 0.000 0.629 547 P HA 0.285 nan 4.420 nan 0.000 0.267 547 P C 1.088 178.377 177.300 -0.018 0.000 1.201 547 P CA 0.477 63.565 63.100 -0.021 0.000 0.775 547 P CB 0.808 32.492 31.700 -0.026 0.000 0.854 548 G N 0.963 109.752 108.800 -0.018 0.000 2.588 548 G HA2 0.377 4.339 3.960 0.004 0.000 0.281 548 G HA3 0.377 4.339 3.960 0.004 0.000 0.281 548 G C -0.511 174.379 174.900 -0.015 0.000 1.236 548 G CA -0.263 44.827 45.100 -0.016 0.000 0.969 548 G HN 0.388 nan 8.290 nan 0.000 0.504 549 R N -0.613 119.880 120.500 -0.012 0.000 2.297 549 R HA 0.390 4.733 4.340 0.004 0.000 0.308 549 R C -0.240 176.054 176.300 -0.011 0.000 1.029 549 R CA -0.468 55.626 56.100 -0.010 0.000 0.929 549 R CB 0.817 31.113 30.300 -0.007 0.000 1.046 549 R HN 0.197 nan 8.270 nan 0.000 0.461 550 V N 6.618 126.526 119.914 -0.010 0.000 2.585 550 V HA 0.107 4.229 4.120 0.004 0.000 0.296 550 V C 0.342 176.433 176.094 -0.005 0.000 1.035 550 V CA -0.046 62.249 62.300 -0.009 0.000 1.084 550 V CB 0.660 32.479 31.823 -0.007 0.000 0.953 550 V HN 0.595 nan 8.190 nan 0.000 0.483 551 L N 7.559 128.778 121.223 -0.007 0.000 2.272 551 L HA 0.369 4.711 4.340 0.004 0.000 0.284 551 L C -2.245 174.624 176.870 -0.002 0.000 1.045 551 L CA -1.781 53.057 54.840 -0.003 0.000 0.842 551 L CB 1.019 43.074 42.059 -0.006 0.000 1.224 551 L HN 0.449 nan 8.230 nan 0.000 0.430 552 P HA -0.047 nan 4.420 nan 0.000 0.261 552 P C -0.346 176.955 177.300 0.003 0.000 1.165 552 P CA 0.360 63.462 63.100 0.005 0.000 0.759 552 P CB 0.396 32.103 31.700 0.012 0.000 0.772 553 T N 0.412 114.963 114.554 -0.005 0.000 3.103 553 T HA 0.375 4.727 4.350 0.004 0.000 0.352 553 T C -2.448 172.238 174.700 -0.024 0.000 1.048 553 T CA -1.889 60.208 62.100 -0.006 0.000 1.175 553 T CB 1.316 70.179 68.868 -0.009 0.000 1.029 553 T HN 0.031 nan 8.240 nan 0.000 0.498 554 P HA 0.004 nan 4.420 nan 0.000 0.216 554 P C 0.867 178.144 177.300 -0.038 0.000 1.153 554 P CA 1.197 64.265 63.100 -0.054 0.000 0.848 554 P CB 0.156 31.857 31.700 0.000 0.000 0.787 555 T N -5.055 109.505 114.554 0.010 0.000 2.916 555 T HA 0.320 4.672 4.350 0.004 0.000 0.292 555 T C 0.893 175.632 174.700 0.066 0.000 1.064 555 T CA -0.826 61.297 62.100 0.038 0.000 1.011 555 T CB 1.765 70.658 68.868 0.042 0.000 1.152 555 T HN -0.098 nan 8.240 nan 0.000 0.510 556 E N 0.419 120.686 120.200 0.113 0.000 2.130 556 E HA -0.186 4.166 4.350 0.004 0.000 0.196 556 E C 1.871 178.716 176.600 0.410 0.000 0.998 556 E CA 1.307 57.859 56.400 0.252 0.000 0.806 556 E CB -0.124 29.823 29.700 0.411 0.000 0.738 556 E HN 0.621 nan 8.360 nan 0.000 0.459 557 K N 0.735 121.300 120.400 0.275 0.000 2.103 557 K HA -0.170 4.152 4.320 0.004 0.000 0.207 557 K C 1.801 178.542 176.600 0.234 0.000 1.048 557 K CA 1.443 57.874 56.287 0.241 0.000 0.930 557 K CB -0.031 32.414 32.500 -0.091 0.000 0.716 557 K HN 0.135 nan 8.250 nan 0.000 0.444 558 D N 0.424 120.903 120.400 0.132 0.000 2.149 558 D HA -0.146 4.497 4.640 0.004 0.000 0.198 558 D C 1.958 178.313 176.300 0.092 0.000 0.990 558 D CA 1.175 55.230 54.000 0.090 0.000 0.839 558 D CB -0.076 40.753 40.800 0.049 0.000 0.948 558 D HN -0.008 nan 8.370 nan 0.000 0.460 559 V N 0.729 120.693 119.914 0.083 0.000 2.358 559 V HA -0.224 3.898 4.120 0.004 0.000 0.246 559 V C 2.208 178.285 176.094 -0.030 0.000 1.047 559 V CA 1.323 63.611 62.300 -0.021 0.000 1.035 559 V CB -0.640 31.110 31.823 -0.122 0.000 0.658 559 V HN 0.062 nan 8.190 nan 0.000 0.452 560 F N 0.309 120.328 119.950 0.115 0.000 2.134 560 F HA -0.146 4.384 4.527 0.004 0.000 0.299 560 F C 2.647 178.499 175.800 0.087 0.000 1.097 560 F CA 2.093 60.167 58.000 0.123 0.000 1.264 560 F CB -0.417 38.708 39.000 0.209 0.000 1.001 560 F HN -0.025 nan 8.300 nan 0.000 0.479 561 R N 0.889 121.546 120.500 0.262 0.000 2.083 561 R HA -0.174 4.168 4.340 0.004 0.000 0.237 561 R C 2.057 178.415 176.300 0.096 0.000 1.137 561 R CA 1.591 57.783 56.100 0.154 0.000 0.951 561 R CB -0.627 29.741 30.300 0.114 0.000 0.851 561 R HN 0.314 nan 8.270 nan 0.000 0.434 562 L N 0.728 121.992 121.223 0.068 0.000 2.362 562 L HA -0.097 4.245 4.340 0.004 0.000 0.219 562 L C 1.692 178.576 176.870 0.023 0.000 1.134 562 L CA 0.635 55.496 54.840 0.035 0.000 0.807 562 L CB -0.044 42.024 42.059 0.015 0.000 0.927 562 L HN 0.304 nan 8.230 nan 0.000 0.447 563 L N -0.415 120.825 121.223 0.029 0.000 2.628 563 L HA 0.222 4.564 4.340 0.004 0.000 0.229 563 L C 1.231 178.131 176.870 0.049 0.000 1.137 563 L CA 0.053 54.901 54.840 0.013 0.000 0.909 563 L CB -0.216 41.824 42.059 -0.032 0.000 1.137 563 L HN 0.359 nan 8.230 nan 0.000 0.470 564 G N 1.273 110.115 108.800 0.070 0.000 2.305 564 G HA2 -0.284 3.679 3.960 0.004 0.000 0.287 564 G HA3 -0.284 3.679 3.960 0.004 0.000 0.287 564 G C -0.163 174.799 174.900 0.104 0.000 1.036 564 G CA 0.269 45.414 45.100 0.076 0.000 0.887 564 G HN 0.284 nan 8.290 nan 0.000 0.505 565 L N -0.575 120.748 121.223 0.166 0.000 2.341 565 L HA 0.573 4.915 4.340 0.004 0.000 0.267 565 L C -2.127 174.887 176.870 0.240 0.000 1.009 565 L CA -2.584 52.390 54.840 0.225 0.000 0.819 565 L CB 2.346 44.610 42.059 0.342 0.000 1.323 565 L HN -0.110 nan 8.230 nan 0.000 0.425 566 P HA 0.083 nan 4.420 nan 0.000 0.280 566 P C -1.252 176.017 177.300 -0.052 0.000 1.244 566 P CA -0.213 62.932 63.100 0.075 0.000 0.784 566 P CB 0.297 32.022 31.700 0.041 0.000 0.913 567 Y N 3.493 123.630 120.300 -0.272 0.000 2.620 567 Y HA 0.068 4.621 4.550 0.004 0.000 0.330 567 Y C 0.431 175.930 175.900 -0.669 0.000 1.186 567 Y CA 0.242 57.908 58.100 -0.723 0.000 1.467 567 Y CB 0.487 38.711 38.460 -0.393 0.000 1.262 567 Y HN 0.262 nan 8.280 nan 0.000 0.550 568 R N 5.116 124.609 120.500 -1.677 0.000 2.343 568 R HA 0.166 4.508 4.340 0.004 0.000 0.320 568 R C -0.672 174.928 176.300 -1.167 0.000 0.956 568 R CA -0.963 54.547 56.100 -0.983 0.000 0.836 568 R CB 1.255 31.259 30.300 -0.493 0.000 1.151 568 R HN 0.697 nan 8.270 nan 0.000 0.450 569 E N 3.191 122.977 120.200 -0.691 0.000 2.415 569 E HA -0.010 4.342 4.350 0.004 0.000 0.262 569 E C -1.628 174.763 176.600 -0.350 0.000 1.038 569 E CA -1.256 54.896 56.400 -0.413 0.000 0.921 569 E CB 0.731 30.341 29.700 -0.149 0.000 0.950 569 E HN 0.261 nan 8.360 nan 0.000 0.438 570 P HA -0.246 nan 4.420 nan 0.000 0.216 570 P C 0.521 177.708 177.300 -0.187 0.000 1.150 570 P CA 2.027 65.008 63.100 -0.198 0.000 0.843 570 P CB 0.120 31.767 31.700 -0.088 0.000 0.787 571 A N -0.313 122.424 122.820 -0.138 0.000 2.076 571 A HA -0.172 4.151 4.320 0.004 0.000 0.220 571 A C 1.669 179.187 177.584 -0.110 0.000 1.160 571 A CA 1.456 53.429 52.037 -0.106 0.000 0.653 571 A CB -0.765 18.188 19.000 -0.078 0.000 0.801 571 A HN 0.104 nan 8.150 nan 0.000 0.455 572 E N -0.480 119.625 120.200 -0.159 0.000 2.451 572 E HA 0.095 4.448 4.350 0.004 0.000 0.194 572 E C 0.331 176.820 176.600 -0.185 0.000 1.027 572 E CA 0.046 56.365 56.400 -0.135 0.000 0.914 572 E CB 0.112 29.731 29.700 -0.136 0.000 1.054 572 E HN 0.591 nan 8.360 nan 0.000 0.461 573 R N 0.724 121.051 120.500 -0.288 0.000 2.702 573 R HA 0.129 4.471 4.340 0.004 0.000 0.314 573 R C 0.284 176.488 176.300 -0.161 0.000 1.152 573 R CA -0.116 55.702 56.100 -0.469 0.000 1.097 573 R CB 0.366 30.097 30.300 -0.948 0.000 1.343 573 R HN -0.077 nan 8.270 nan 0.000 0.575 574 D N -0.235 120.167 120.400 0.003 0.000 2.183 574 D HA -0.075 4.567 4.640 0.004 0.000 0.203 574 D C 0.053 176.401 176.300 0.080 0.000 0.969 574 D CA 1.199 55.251 54.000 0.087 0.000 0.842 574 D CB 0.284 41.202 40.800 0.197 0.000 0.957 574 D HN 0.143 nan 8.370 nan 0.000 0.484 575 W N 0.000 121.377 121.300 0.128 0.000 2.388 575 W HA 0.000 4.662 4.660 0.004 0.000 0.303 575 W CA 0.000 57.447 57.345 0.170 0.000 1.226 575 W CB 0.000 29.498 29.460 0.064 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535