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 3dg8_1_D DATA FIRST_RESID 283 DATA SEQUENCE DDEEEDDFVY FNFNKEKEEK NKNSIHPNDF QIYNSLKYKY HPEYQYLNII DATA SEQUENCE YDIMMNGNKQ SDRTGVGVLS KFGYIMKFDL SQYFPLLTTK KLFLRGIIEE DATA SEQUENCE LLWFIRGETN GNTLLNKNVR IWEANGTREF LDNRKLFHRE VNDLGPIYGF DATA SEQUENCE QWRHFGAEYT NMYDNYENKG VDQLKNIINL IKNDPTSRRI LLCAWNVKDL DATA SEQUENCE DQMALPPCHI LCQFYVFDGK LSCIMYQRSC DLGLGVPFNI ASYSIFTHMI DATA SEQUENCE AQVCNLQPAQ FIHVLGNAHV YNNHIDSLKI QLNRIPYPFP TLKLNPDIKN DATA SEQUENCE IEDFTISDFT IQNYVHHEKI SMDMAA 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 283 D HA 0.000 nan 4.640 nan 0.000 0.175 283 D C 0.000 176.269 176.300 -0.052 0.000 2.045 283 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 283 D CB 0.000 40.767 40.800 -0.054 0.000 0.688 284 D N 1.499 121.873 120.400 -0.044 0.000 2.248 284 D HA -0.321 4.345 4.640 0.042 0.000 0.189 284 D C 1.328 177.601 176.300 -0.044 0.000 1.011 284 D CA 1.778 55.753 54.000 -0.041 0.000 0.868 284 D CB -0.532 40.252 40.800 -0.028 0.000 0.931 284 D HN 0.430 nan 8.370 nan 0.000 0.449 285 E N 0.982 121.160 120.200 -0.037 0.000 2.019 285 E HA -0.194 4.182 4.350 0.042 0.000 0.208 285 E C 2.118 178.684 176.600 -0.056 0.000 1.030 285 E CA 1.526 57.906 56.400 -0.035 0.000 0.856 285 E CB -0.464 29.221 29.700 -0.026 0.000 0.781 285 E HN 0.466 nan 8.360 nan 0.000 0.471 286 E N 0.369 120.532 120.200 -0.061 0.000 2.511 286 E HA -0.084 4.291 4.350 0.042 0.000 0.196 286 E C 1.506 178.053 176.600 -0.089 0.000 1.066 286 E CA 0.412 56.763 56.400 -0.082 0.000 0.871 286 E CB 0.075 29.738 29.700 -0.062 0.000 0.863 286 E HN 0.216 nan 8.360 nan 0.000 0.520 287 E N 1.087 121.234 120.200 -0.088 0.000 2.072 287 E HA -0.194 4.181 4.350 0.042 0.000 0.191 287 E C 1.066 177.597 176.600 -0.114 0.000 0.985 287 E CA 1.560 57.911 56.400 -0.081 0.000 0.801 287 E CB -0.094 29.559 29.700 -0.079 0.000 0.750 287 E HN 0.092 nan 8.360 nan 0.000 0.452 288 D N 0.582 120.853 120.400 -0.216 0.000 2.144 288 D HA -0.129 4.537 4.640 0.042 0.000 0.200 288 D C 1.329 177.085 176.300 -0.905 0.000 0.978 288 D CA 1.231 54.949 54.000 -0.471 0.000 0.833 288 D CB -0.358 40.208 40.800 -0.390 0.000 0.961 288 D HN 0.271 nan 8.370 nan 0.000 0.470 289 D N -0.015 120.035 120.400 -0.584 0.000 2.158 289 D HA -0.172 4.494 4.640 0.042 0.000 0.197 289 D C 1.810 177.854 176.300 -0.426 0.000 0.995 289 D CA 0.419 54.110 54.000 -0.515 0.000 0.846 289 D CB -0.439 40.159 40.800 -0.336 0.000 0.941 289 D HN 0.214 nan 8.370 nan 0.000 0.456 290 F N 1.276 121.017 119.950 -0.349 0.000 2.134 290 F HA -0.201 4.351 4.527 0.042 0.000 0.299 290 F C 2.192 177.946 175.800 -0.078 0.000 1.097 290 F CA 0.935 58.838 58.000 -0.162 0.000 1.264 290 F CB -0.185 38.750 39.000 -0.108 0.000 1.001 290 F HN -0.209 nan 8.300 nan 0.000 0.479 291 V N -0.402 119.446 119.914 -0.110 0.000 2.407 291 V HA -0.315 3.830 4.120 0.042 0.000 0.248 291 V C 2.144 178.270 176.094 0.054 0.000 1.055 291 V CA 1.798 64.055 62.300 -0.072 0.000 1.049 291 V CB -1.096 30.681 31.823 -0.077 0.000 0.662 291 V HN 0.337 nan 8.190 nan 0.000 0.455 292 Y N -1.439 118.894 120.300 0.053 0.000 2.163 292 Y HA -0.049 4.526 4.550 0.042 0.000 0.288 292 Y C 2.254 178.363 175.900 0.349 0.000 1.136 292 Y CA 0.301 58.483 58.100 0.136 0.000 1.147 292 Y CB -1.159 37.338 38.460 0.062 0.000 0.987 292 Y HN 0.197 nan 8.280 nan 0.000 0.509 293 F N 0.259 120.288 119.950 0.132 0.000 2.546 293 F HA -0.087 4.465 4.527 0.042 0.000 0.298 293 F C 1.230 177.043 175.800 0.022 0.000 1.120 293 F CA 0.580 58.630 58.000 0.083 0.000 1.456 293 F CB -0.599 38.384 39.000 -0.029 0.000 1.088 293 F HN 0.155 nan 8.300 nan 0.000 0.572 294 N N -0.358 118.410 118.700 0.113 0.000 2.275 294 N HA -0.007 4.759 4.740 0.042 0.000 0.236 294 N C 1.517 177.041 175.510 0.024 0.000 1.154 294 N CA -0.006 53.015 53.050 -0.049 0.000 0.866 294 N CB -0.147 38.203 38.487 -0.229 0.000 1.093 294 N HN 0.264 nan 8.380 nan 0.000 0.515 295 F N 0.501 120.468 119.950 0.029 0.000 2.269 295 F HA 0.047 4.599 4.527 0.043 0.000 0.301 295 F C 1.472 177.279 175.800 0.012 0.000 1.082 295 F CA 0.886 58.911 58.000 0.041 0.000 1.360 295 F CB -0.410 38.631 39.000 0.068 0.000 1.041 295 F HN -0.121 nan 8.300 nan 0.000 0.512 296 N N -0.052 117.946 118.700 -1.170 0.000 2.254 296 N HA 0.008 4.773 4.740 0.042 0.000 0.190 296 N C -0.070 175.192 175.510 -0.412 0.000 1.107 296 N CA -0.035 52.450 53.050 -0.942 0.000 0.869 296 N CB 0.022 37.791 38.487 -1.198 0.000 0.983 296 N HN -0.055 nan 8.380 nan 0.000 0.487 297 K N 1.153 121.381 120.400 -0.286 0.000 2.469 297 K HA -0.053 4.293 4.320 0.042 0.000 0.274 297 K C 0.046 176.579 176.600 -0.112 0.000 0.983 297 K CA 0.075 56.267 56.287 -0.158 0.000 0.974 297 K CB 0.308 32.746 32.500 -0.104 0.000 0.913 297 K HN 0.190 nan 8.250 nan 0.000 0.493 298 E N 2.119 122.271 120.200 -0.080 0.000 2.366 298 E HA -0.034 4.341 4.350 0.042 0.000 0.266 298 E C 0.513 177.094 176.600 -0.032 0.000 1.015 298 E CA 0.449 56.815 56.400 -0.056 0.000 0.906 298 E CB 0.489 30.162 29.700 -0.046 0.000 0.979 298 E HN 0.299 nan 8.360 nan 0.000 0.443 299 K N 2.606 122.992 120.400 -0.024 0.000 2.057 299 K HA -0.130 4.215 4.320 0.042 0.000 0.207 299 K C 0.347 176.948 176.600 0.001 0.000 1.049 299 K CA 1.155 57.439 56.287 -0.006 0.000 0.931 299 K CB 0.108 32.607 32.500 -0.002 0.000 0.714 299 K HN 0.443 nan 8.250 nan 0.000 0.440 300 E N 0.499 120.695 120.200 -0.006 0.000 2.244 300 E HA 0.084 4.459 4.350 0.042 0.000 0.266 300 E C -1.217 175.376 176.600 -0.012 0.000 0.914 300 E CA -0.578 55.820 56.400 -0.004 0.000 0.794 300 E CB 1.224 30.919 29.700 -0.008 0.000 1.210 300 E HN -0.073 nan 8.360 nan 0.000 0.414 301 E N 2.563 122.757 120.200 -0.011 0.000 2.360 301 E HA 0.010 4.386 4.350 0.042 0.000 0.269 301 E C 0.486 177.061 176.600 -0.041 0.000 1.022 301 E CA 0.021 56.404 56.400 -0.028 0.000 0.887 301 E CB 1.075 30.753 29.700 -0.036 0.000 0.990 301 E HN 0.566 nan 8.360 nan 0.000 0.426 302 K N 2.838 123.211 120.400 -0.046 0.000 2.013 302 K HA -0.267 4.078 4.320 0.042 0.000 0.225 302 K C 0.433 177.002 176.600 -0.052 0.000 1.056 302 K CA 2.330 58.590 56.287 -0.046 0.000 0.971 302 K CB -0.034 32.439 32.500 -0.046 0.000 0.731 302 K HN 0.328 nan 8.250 nan 0.000 0.450 303 N N 0.328 118.990 118.700 -0.063 0.000 2.378 303 N HA 0.041 4.807 4.740 0.042 0.000 0.243 303 N C 0.254 175.714 175.510 -0.084 0.000 1.137 303 N CA -0.126 52.884 53.050 -0.068 0.000 0.862 303 N CB 0.846 39.296 38.487 -0.061 0.000 1.116 303 N HN 0.168 nan 8.380 nan 0.000 0.499 304 K N 1.443 121.797 120.400 -0.077 0.000 2.000 304 K HA -0.084 4.261 4.320 0.042 0.000 0.218 304 K C 1.199 177.704 176.600 -0.159 0.000 1.053 304 K CA 1.581 57.823 56.287 -0.075 0.000 0.946 304 K CB -0.117 32.356 32.500 -0.044 0.000 0.723 304 K HN 0.181 nan 8.250 nan 0.000 0.446 305 N N -0.047 118.545 118.700 -0.179 0.000 2.443 305 N HA -0.102 4.664 4.740 0.042 0.000 0.184 305 N C 1.346 176.562 175.510 -0.491 0.000 1.037 305 N CA 1.399 54.263 53.050 -0.310 0.000 0.896 305 N CB -0.061 38.336 38.487 -0.150 0.000 0.959 305 N HN 0.437 nan 8.380 nan 0.000 0.442 306 S N -0.707 114.818 115.700 -0.291 0.000 2.503 306 S HA 0.201 4.696 4.470 0.042 0.000 0.215 306 S C 1.624 176.131 174.600 -0.156 0.000 1.003 306 S CA -0.151 57.929 58.200 -0.199 0.000 0.910 306 S CB 0.267 63.416 63.200 -0.085 0.000 0.790 306 S HN 0.053 nan 8.310 nan 0.000 0.514 307 I N 0.641 121.111 120.570 -0.166 0.000 3.339 307 I HA 0.239 4.434 4.170 0.042 0.000 0.285 307 I C 0.923 177.020 176.117 -0.033 0.000 1.201 307 I CA 0.768 62.054 61.300 -0.023 0.000 1.434 307 I CB -1.293 36.756 38.000 0.081 0.000 1.152 307 I HN 0.346 nan 8.210 nan 0.000 0.443 308 H N -1.391 117.658 119.070 -0.034 0.000 3.898 308 H HA -0.150 4.431 4.556 0.042 0.000 0.171 308 H C -1.601 173.682 175.328 -0.075 0.000 0.920 308 H CA 0.825 56.830 56.048 -0.072 0.000 1.238 308 H CB -2.303 27.389 29.762 -0.118 0.000 0.997 308 H HN 0.172 nan 8.280 nan 0.000 0.380 309 P HA -0.405 nan 4.420 nan 0.000 0.206 309 P C 1.075 178.432 177.300 0.095 0.000 0.729 309 P CA 2.413 65.670 63.100 0.262 0.000 0.958 309 P CB -0.636 31.260 31.700 0.327 0.000 0.501 310 N N -0.986 117.732 118.700 0.029 0.000 2.571 310 N HA -0.108 4.657 4.740 0.042 0.000 0.189 310 N C 0.794 176.254 175.510 -0.082 0.000 1.154 310 N CA 0.775 53.829 53.050 0.007 0.000 0.907 310 N CB -0.242 38.252 38.487 0.012 0.000 0.977 310 N HN 0.273 nan 8.380 nan 0.000 0.449 311 D N -0.658 119.585 120.400 -0.263 0.000 2.289 311 D HA -0.029 4.637 4.640 0.042 0.000 0.207 311 D C 0.292 176.449 176.300 -0.239 0.000 0.966 311 D CA 0.431 54.243 54.000 -0.314 0.000 0.868 311 D CB -0.004 40.515 40.800 -0.469 0.000 0.943 311 D HN 0.229 nan 8.370 nan 0.000 0.514 312 F N 1.520 121.524 119.950 0.091 0.000 2.777 312 F HA 0.214 4.765 4.527 0.040 0.000 0.291 312 F C 1.916 177.781 175.800 0.108 0.000 1.187 312 F CA -0.396 57.672 58.000 0.113 0.000 1.406 312 F CB -0.574 38.532 39.000 0.177 0.000 0.982 312 F HN -0.208 nan 8.300 nan 0.000 0.509 313 Q N 0.671 120.569 119.800 0.164 0.000 2.082 313 Q HA -0.240 4.126 4.340 0.042 0.000 0.211 313 Q C 2.189 178.240 176.000 0.086 0.000 1.002 313 Q CA 2.268 58.130 55.803 0.098 0.000 0.868 313 Q CB -0.322 28.441 28.738 0.042 0.000 0.931 313 Q HN 0.517 nan 8.270 nan 0.000 0.414 314 I N -0.810 119.819 120.570 0.098 0.000 2.286 314 I HA -0.274 3.921 4.170 0.042 0.000 0.248 314 I C 2.220 178.378 176.117 0.069 0.000 1.115 314 I CA 1.170 62.509 61.300 0.065 0.000 1.392 314 I CB -0.327 37.712 38.000 0.065 0.000 1.065 314 I HN 0.240 nan 8.210 nan 0.000 0.418 315 Y N 2.220 122.529 120.300 0.015 0.000 2.200 315 Y HA -0.173 4.404 4.550 0.044 0.000 0.290 315 Y C 2.277 178.095 175.900 -0.137 0.000 1.137 315 Y CA 1.572 59.641 58.100 -0.052 0.000 1.163 315 Y CB -0.243 38.180 38.460 -0.061 0.000 0.988 315 Y HN 0.163 nan 8.280 nan 0.000 0.518 316 N N -0.341 118.313 118.700 -0.077 0.000 2.463 316 N HA -0.089 4.676 4.740 0.042 0.000 0.181 316 N C 1.851 177.241 175.510 -0.201 0.000 1.078 316 N CA 1.107 54.043 53.050 -0.190 0.000 0.902 316 N CB -0.237 38.255 38.487 0.008 0.000 0.970 316 N HN 0.512 nan 8.380 nan 0.000 0.451 317 S N 0.225 115.835 115.700 -0.151 0.000 2.461 317 S HA 0.076 4.571 4.470 0.042 0.000 0.228 317 S C 0.947 175.421 174.600 -0.211 0.000 1.005 317 S CA -0.109 58.005 58.200 -0.143 0.000 0.942 317 S CB -0.337 62.813 63.200 -0.084 0.000 0.776 317 S HN 0.129 nan 8.310 nan 0.000 0.514 318 L N 2.190 123.242 121.223 -0.285 0.000 2.477 318 L HA 0.237 4.602 4.340 0.042 0.000 0.272 318 L C 1.575 178.193 176.870 -0.420 0.000 1.157 318 L CA -0.501 54.135 54.840 -0.340 0.000 0.889 318 L CB 0.549 42.351 42.059 -0.427 0.000 1.158 318 L HN 0.146 nan 8.230 nan 0.000 0.473 319 K N 3.669 123.820 120.400 -0.414 0.000 2.021 319 K HA -0.029 4.316 4.320 0.042 0.000 0.205 319 K C -0.272 175.842 176.600 -0.810 0.000 1.047 319 K CA 1.393 57.316 56.287 -0.607 0.000 0.943 319 K CB 0.119 32.232 32.500 -0.645 0.000 0.725 319 K HN 0.364 nan 8.250 nan 0.000 0.439 320 Y N 0.887 120.950 120.300 -0.394 0.000 2.328 320 Y HA 0.408 4.983 4.550 0.042 0.000 0.333 320 Y C -0.776 174.733 175.900 -0.652 0.000 0.958 320 Y CA -0.880 56.850 58.100 -0.616 0.000 1.167 320 Y CB 1.857 39.979 38.460 -0.564 0.000 1.151 320 Y HN -0.172 nan 8.280 nan 0.000 0.470 321 K N 4.062 124.081 120.400 -0.635 0.000 2.606 321 K HA 0.250 4.595 4.320 0.042 0.000 0.196 321 K C -0.781 175.676 176.600 -0.238 0.000 1.048 321 K CA -0.298 55.599 56.287 -0.649 0.000 1.017 321 K CB 0.388 32.155 32.500 -1.222 0.000 1.413 321 K HN 0.632 nan 8.250 nan 0.000 0.568 322 Y N -0.450 119.892 120.300 0.070 0.000 2.457 322 Y HA 0.038 4.613 4.550 0.042 0.000 0.263 322 Y C 0.962 176.978 175.900 0.194 0.000 1.164 322 Y CA -0.464 57.705 58.100 0.116 0.000 1.274 322 Y CB -0.287 38.207 38.460 0.057 0.000 1.097 322 Y HN 0.474 nan 8.280 nan 0.000 0.523 323 H N 2.761 122.031 119.070 0.333 0.000 2.964 323 H HA 0.016 4.598 4.556 0.043 0.000 0.328 323 H C -1.781 173.669 175.328 0.204 0.000 1.030 323 H CA -1.463 54.696 56.048 0.186 0.000 1.445 323 H CB 1.543 31.370 29.762 0.109 0.000 1.449 323 H HN 0.045 nan 8.280 nan 0.000 0.581 324 P HA -0.148 nan 4.420 nan 0.000 0.218 324 P C 1.225 178.889 177.300 0.606 0.000 1.146 324 P CA 1.408 64.758 63.100 0.416 0.000 0.813 324 P CB 0.182 32.142 31.700 0.433 0.000 0.778 325 E N -1.482 119.088 120.200 0.616 0.000 2.204 325 E HA -0.214 4.162 4.350 0.042 0.000 0.195 325 E C 1.166 177.866 176.600 0.167 0.000 0.990 325 E CA 0.788 57.397 56.400 0.349 0.000 0.821 325 E CB -0.422 29.201 29.700 -0.129 0.000 0.750 325 E HN 0.271 nan 8.360 nan 0.000 0.477 326 Y N 0.829 121.286 120.300 0.261 0.000 2.574 326 Y HA -0.112 4.465 4.550 0.044 0.000 0.294 326 Y C 2.080 178.081 175.900 0.170 0.000 1.142 326 Y CA 0.958 59.164 58.100 0.177 0.000 1.314 326 Y CB -0.045 38.489 38.460 0.123 0.000 0.991 326 Y HN 0.136 nan 8.280 nan 0.000 0.555 327 Q N -1.725 118.272 119.800 0.328 0.000 2.167 327 Q HA -0.228 4.138 4.340 0.042 0.000 0.202 327 Q C 1.644 177.752 176.000 0.180 0.000 0.970 327 Q CA 1.543 57.471 55.803 0.208 0.000 0.855 327 Q CB -0.261 28.556 28.738 0.132 0.000 0.911 327 Q HN 0.656 nan 8.270 nan 0.000 0.438 328 Y N 0.797 121.183 120.300 0.143 0.000 2.201 328 Y HA -0.068 4.506 4.550 0.041 0.000 0.292 328 Y C 1.777 177.669 175.900 -0.013 0.000 1.119 328 Y CA 0.931 59.071 58.100 0.065 0.000 1.127 328 Y CB -0.206 38.322 38.460 0.112 0.000 1.019 328 Y HN -0.063 nan 8.280 nan 0.000 0.514 329 L N 0.481 121.660 121.223 -0.073 0.000 2.042 329 L HA -0.263 4.103 4.340 0.042 0.000 0.210 329 L C 1.978 178.762 176.870 -0.144 0.000 1.076 329 L CA 1.524 56.254 54.840 -0.185 0.000 0.749 329 L CB -0.774 41.282 42.059 -0.006 0.000 0.893 329 L HN 0.267 nan 8.230 nan 0.000 0.432 330 N N 0.301 119.031 118.700 0.050 0.000 2.289 330 N HA -0.118 4.647 4.740 0.042 0.000 0.184 330 N C 1.851 177.328 175.510 -0.054 0.000 1.016 330 N CA 1.193 54.299 53.050 0.093 0.000 0.872 330 N CB -0.162 38.407 38.487 0.136 0.000 0.973 330 N HN 0.370 nan 8.380 nan 0.000 0.433 331 I N 0.523 120.950 120.570 -0.239 0.000 2.353 331 I HA -0.151 4.045 4.170 0.042 0.000 0.248 331 I C 1.718 177.575 176.117 -0.432 0.000 1.119 331 I CA 0.526 61.540 61.300 -0.478 0.000 1.417 331 I CB -0.031 37.574 38.000 -0.659 0.000 1.078 331 I HN 0.020 nan 8.210 nan 0.000 0.421 332 I N 0.221 120.523 120.570 -0.446 0.000 2.226 332 I HA -0.330 3.866 4.170 0.042 0.000 0.245 332 I C 2.598 178.547 176.117 -0.281 0.000 1.100 332 I CA 1.909 62.974 61.300 -0.392 0.000 1.374 332 I CB -1.284 36.440 38.000 -0.460 0.000 1.057 332 I HN 0.273 nan 8.210 nan 0.000 0.413 333 Y N 1.925 121.978 120.300 -0.413 0.000 2.181 333 Y HA -0.288 4.287 4.550 0.041 0.000 0.288 333 Y C 2.364 178.139 175.900 -0.208 0.000 1.146 333 Y CA 2.131 59.988 58.100 -0.406 0.000 1.164 333 Y CB -0.365 37.833 38.460 -0.437 0.000 0.982 333 Y HN 0.234 nan 8.280 nan 0.000 0.515 334 D N -0.198 120.124 120.400 -0.130 0.000 2.117 334 D HA -0.193 4.472 4.640 0.042 0.000 0.197 334 D C 2.098 178.330 176.300 -0.113 0.000 0.987 334 D CA 1.908 55.846 54.000 -0.103 0.000 0.829 334 D CB -0.297 40.531 40.800 0.046 0.000 0.961 334 D HN 0.462 nan 8.370 nan 0.000 0.460 335 I N -0.183 120.322 120.570 -0.108 0.000 2.202 335 I HA -0.250 3.945 4.170 0.042 0.000 0.242 335 I C 2.450 178.508 176.117 -0.100 0.000 1.091 335 I CA 0.800 62.066 61.300 -0.057 0.000 1.368 335 I CB -0.230 37.731 38.000 -0.064 0.000 1.058 335 I HN 0.123 nan 8.210 nan 0.000 0.410 336 M N -0.517 118.989 119.600 -0.157 0.000 2.117 336 M HA -0.224 4.282 4.480 0.042 0.000 0.262 336 M C 2.296 178.503 176.300 -0.155 0.000 1.065 336 M CA 1.685 56.908 55.300 -0.128 0.000 1.114 336 M CB -0.266 32.263 32.600 -0.119 0.000 1.361 336 M HN 0.214 nan 8.290 nan 0.000 0.408 337 M N -0.469 118.958 119.600 -0.288 0.000 2.288 337 M HA -0.051 4.455 4.480 0.042 0.000 0.266 337 M C 0.932 177.138 176.300 -0.157 0.000 1.072 337 M CA 1.318 56.452 55.300 -0.277 0.000 1.132 337 M CB -0.857 31.426 32.600 -0.529 0.000 1.386 337 M HN 0.298 nan 8.290 nan 0.000 0.432 338 N N -0.314 118.313 118.700 -0.122 0.000 2.143 338 N HA 0.140 4.905 4.740 0.042 0.000 0.222 338 N C 0.754 176.243 175.510 -0.035 0.000 1.264 338 N CA 0.113 53.125 53.050 -0.063 0.000 0.897 338 N CB 0.905 39.368 38.487 -0.041 0.000 1.092 338 N HN 0.198 nan 8.380 nan 0.000 0.516 339 G N 1.144 109.924 108.800 -0.034 0.000 2.559 339 G HA2 0.015 4.000 3.960 0.042 0.000 0.235 339 G HA3 0.015 4.000 3.960 0.042 0.000 0.235 339 G C 0.133 175.021 174.900 -0.019 0.000 1.266 339 G CA -0.138 44.955 45.100 -0.012 0.000 0.847 339 G HN 0.105 nan 8.290 nan 0.000 0.583 340 N N 0.913 119.605 118.700 -0.014 0.000 2.434 340 N HA 0.152 4.918 4.740 0.042 0.000 0.272 340 N C -0.117 175.377 175.510 -0.026 0.000 1.040 340 N CA -0.196 52.839 53.050 -0.025 0.000 0.956 340 N CB 1.844 40.312 38.487 -0.032 0.000 1.108 340 N HN 0.414 nan 8.380 nan 0.000 0.481 341 K N 2.172 122.556 120.400 -0.027 0.000 2.416 341 K HA 0.104 4.450 4.320 0.042 0.000 0.283 341 K C -0.004 176.578 176.600 -0.029 0.000 1.037 341 K CA 0.286 56.559 56.287 -0.024 0.000 0.995 341 K CB 0.524 33.012 32.500 -0.020 0.000 0.938 341 K HN 0.431 nan 8.250 nan 0.000 0.475 342 Q N 0.909 120.691 119.800 -0.031 0.000 2.418 342 Q HA 0.320 4.685 4.340 0.042 0.000 0.282 342 Q C -1.248 174.735 176.000 -0.029 0.000 1.044 342 Q CA -0.858 54.922 55.803 -0.038 0.000 0.813 342 Q CB 2.521 31.225 28.738 -0.058 0.000 1.428 342 Q HN 0.384 nan 8.270 nan 0.000 0.402 343 S N 1.891 117.576 115.700 -0.026 0.000 2.653 343 S HA 0.196 4.692 4.470 0.042 0.000 0.272 343 S C -1.126 173.464 174.600 -0.017 0.000 1.221 343 S CA -0.829 57.363 58.200 -0.013 0.000 1.149 343 S CB 0.258 63.454 63.200 -0.007 0.000 1.029 343 S HN 0.619 nan 8.310 nan 0.000 0.481 344 D N 1.067 121.456 120.400 -0.018 0.000 2.362 344 D HA 0.220 4.885 4.640 0.042 0.000 0.242 344 D C 1.216 177.514 176.300 -0.002 0.000 1.132 344 D CA -0.766 53.223 54.000 -0.018 0.000 0.907 344 D CB 0.604 41.386 40.800 -0.031 0.000 1.195 344 D HN 0.265 nan 8.370 nan 0.000 0.429 345 R N -0.041 120.456 120.500 -0.005 0.000 2.323 345 R HA -0.339 4.026 4.340 0.042 0.000 0.259 345 R C 1.801 178.102 176.300 0.003 0.000 1.104 345 R CA 2.777 58.875 56.100 -0.002 0.000 0.961 345 R CB -1.075 29.223 30.300 -0.004 0.000 0.929 345 R HN 0.843 nan 8.270 nan 0.000 0.457 346 T N -3.936 110.625 114.554 0.011 0.000 2.977 346 T HA 0.030 4.406 4.350 0.042 0.000 0.271 346 T C 1.489 176.193 174.700 0.007 0.000 1.105 346 T CA 1.302 63.409 62.100 0.011 0.000 1.116 346 T CB 0.047 68.925 68.868 0.016 0.000 0.878 346 T HN 0.598 nan 8.240 nan 0.000 0.509 347 G N 0.274 109.079 108.800 0.009 0.000 2.213 347 G HA2 -0.228 3.758 3.960 0.042 0.000 0.236 347 G HA3 -0.228 3.758 3.960 0.042 0.000 0.236 347 G C 0.115 175.024 174.900 0.014 0.000 0.991 347 G CA -0.168 44.937 45.100 0.007 0.000 0.629 347 G HN 0.728 nan 8.290 nan 0.000 0.517 348 V N 1.399 121.326 119.914 0.022 0.000 2.843 348 V HA 0.515 4.661 4.120 0.042 0.000 0.305 348 V C 1.370 177.502 176.094 0.063 0.000 1.065 348 V CA 0.558 62.880 62.300 0.037 0.000 1.116 348 V CB 1.276 33.123 31.823 0.039 0.000 0.968 348 V HN 0.838 nan 8.190 nan 0.000 0.487 349 G N 2.347 111.190 108.800 0.072 0.000 2.389 349 G HA2 0.670 4.655 3.960 0.042 0.000 0.328 349 G HA3 0.670 4.655 3.960 0.042 0.000 0.328 349 G C -0.705 174.246 174.900 0.085 0.000 1.133 349 G CA -0.123 45.012 45.100 0.058 0.000 0.891 349 G HN 1.194 nan 8.290 nan 0.000 0.485 350 V N -0.405 119.521 119.914 0.020 0.000 3.188 350 V HA 0.775 4.920 4.120 0.042 0.000 0.305 350 V C -0.926 175.150 176.094 -0.030 0.000 1.232 350 V CA -1.288 60.994 62.300 -0.030 0.000 1.043 350 V CB 1.769 33.498 31.823 -0.158 0.000 1.068 350 V HN 0.632 nan 8.190 nan 0.000 0.439 351 L N 2.928 124.136 121.223 -0.025 0.000 2.333 351 L HA 0.858 5.223 4.340 0.042 0.000 0.280 351 L C -0.103 176.776 176.870 0.014 0.000 1.004 351 L CA -0.279 54.554 54.840 -0.011 0.000 0.820 351 L CB 2.029 44.081 42.059 -0.013 0.000 1.247 351 L HN 1.091 nan 8.230 nan 0.000 0.416 352 S N 2.457 118.170 115.700 0.023 0.000 2.549 352 S HA 0.762 5.257 4.470 0.042 0.000 0.280 352 S C -0.978 173.665 174.600 0.071 0.000 1.109 352 S CA -1.043 57.200 58.200 0.070 0.000 0.905 352 S CB 2.955 66.193 63.200 0.063 0.000 1.081 352 S HN 0.371 nan 8.310 nan 0.000 0.477 353 K N 0.547 121.025 120.400 0.130 0.000 2.395 353 K HA 0.610 4.955 4.320 0.042 0.000 0.245 353 K C -1.902 174.774 176.600 0.128 0.000 1.017 353 K CA -0.685 55.656 56.287 0.091 0.000 0.852 353 K CB 1.615 34.183 32.500 0.114 0.000 1.311 353 K HN 0.689 nan 8.250 nan 0.000 0.452 354 F N 0.271 120.096 119.950 -0.209 0.000 2.496 354 F HA 0.460 5.012 4.527 0.041 0.000 0.341 354 F C -0.028 175.586 175.800 -0.309 0.000 1.134 354 F CA -0.657 57.228 58.000 -0.193 0.000 0.968 354 F CB 1.338 40.271 39.000 -0.112 0.000 1.205 354 F HN 0.674 nan 8.300 nan 0.000 0.436 355 G N 4.753 113.227 108.800 -0.543 0.000 2.897 355 G HA2 -0.127 3.858 3.960 0.042 0.000 0.436 355 G HA3 -0.127 3.858 3.960 0.042 0.000 0.436 355 G C -1.758 172.819 174.900 -0.538 0.000 1.079 355 G CA -0.796 43.970 45.100 -0.555 0.000 1.090 355 G HN 0.614 nan 8.290 nan 0.000 0.480 356 Y N 0.468 120.645 120.300 -0.205 0.000 2.576 356 Y HA 0.834 5.410 4.550 0.044 0.000 0.346 356 Y C 0.464 176.253 175.900 -0.184 0.000 1.018 356 Y CA -1.304 56.699 58.100 -0.162 0.000 1.050 356 Y CB 2.288 40.658 38.460 -0.149 0.000 1.280 356 Y HN 0.660 nan 8.280 nan 0.000 0.474 357 I N 2.730 123.324 120.570 0.040 0.000 2.607 357 I HA 0.527 4.723 4.170 0.042 0.000 0.290 357 I C -1.781 174.275 176.117 -0.102 0.000 1.129 357 I CA -0.695 60.564 61.300 -0.068 0.000 1.042 357 I CB 1.246 39.196 38.000 -0.085 0.000 1.242 357 I HN 0.629 nan 8.210 nan 0.000 0.421 358 M N 6.998 126.495 119.600 -0.172 0.000 2.535 358 M HA 0.542 5.047 4.480 0.042 0.000 0.314 358 M C -1.273 174.741 176.300 -0.478 0.000 1.153 358 M CA -0.774 54.342 55.300 -0.306 0.000 0.924 358 M CB 2.536 34.983 32.600 -0.256 0.000 1.710 358 M HN 0.345 nan 8.290 nan 0.000 0.451 359 K N 2.112 122.130 120.400 -0.636 0.000 2.443 359 K HA 0.661 5.006 4.320 0.042 0.000 0.252 359 K C -1.829 174.410 176.600 -0.601 0.000 0.933 359 K CA -0.470 55.517 56.287 -0.500 0.000 0.792 359 K CB 2.329 34.690 32.500 -0.232 0.000 1.185 359 K HN 0.399 nan 8.250 nan 0.000 0.425 360 F N 0.778 120.798 119.950 0.117 0.000 2.540 360 F HA 0.179 4.732 4.527 0.044 0.000 0.317 360 F C 0.215 176.055 175.800 0.068 0.000 1.104 360 F CA -1.082 57.048 58.000 0.218 0.000 0.913 360 F CB 1.485 40.650 39.000 0.274 0.000 1.170 360 F HN 0.378 nan 8.300 nan 0.000 0.450 361 D N 3.746 124.202 120.400 0.094 0.000 2.422 361 D HA 0.211 4.877 4.640 0.042 0.000 0.227 361 D C 0.954 176.987 176.300 -0.445 0.000 1.190 361 D CA 0.174 54.074 54.000 -0.166 0.000 0.905 361 D CB 0.692 41.403 40.800 -0.150 0.000 1.034 361 D HN 0.557 nan 8.370 nan 0.000 0.507 362 L N 2.358 123.497 121.223 -0.141 0.000 2.456 362 L HA -0.121 4.245 4.340 0.042 0.000 0.224 362 L C 2.177 179.002 176.870 -0.074 0.000 1.148 362 L CA 0.648 55.443 54.840 -0.075 0.000 0.825 362 L CB -0.301 41.777 42.059 0.031 0.000 0.937 362 L HN 0.331 nan 8.230 nan 0.000 0.450 363 S N -1.605 114.030 115.700 -0.108 0.000 2.527 363 S HA -0.040 4.455 4.470 0.042 0.000 0.222 363 S C 1.674 176.253 174.600 -0.036 0.000 0.985 363 S CA 0.119 58.291 58.200 -0.046 0.000 0.921 363 S CB 0.152 63.338 63.200 -0.024 0.000 0.772 363 S HN 0.398 nan 8.310 nan 0.000 0.529 364 Q N -0.016 119.694 119.800 -0.150 0.000 2.280 364 Q HA 0.322 4.687 4.340 0.042 0.000 0.228 364 Q C -0.681 175.393 176.000 0.123 0.000 0.857 364 Q CA 0.213 56.002 55.803 -0.023 0.000 0.939 364 Q CB 0.812 29.573 28.738 0.038 0.000 1.114 364 Q HN 0.887 nan 8.270 nan 0.000 0.514 365 Y N -3.798 116.620 120.300 0.198 0.000 2.841 365 Y HA 0.479 5.054 4.550 0.042 0.000 0.373 365 Y C -1.894 174.096 175.900 0.150 0.000 1.170 365 Y CA -2.226 56.004 58.100 0.217 0.000 1.196 365 Y CB 0.005 38.650 38.460 0.309 0.000 1.433 365 Y HN -0.167 nan 8.280 nan 0.000 0.479 366 F N 5.264 125.345 119.950 0.217 0.000 2.385 366 F HA 0.655 5.205 4.527 0.040 0.000 0.360 366 F C -2.333 173.275 175.800 -0.320 0.000 1.122 366 F CA -3.210 54.779 58.000 -0.018 0.000 1.090 366 F CB 1.982 40.937 39.000 -0.075 0.000 1.150 366 F HN 0.311 nan 8.300 nan 0.000 0.472 367 P HA 0.023 nan 4.420 nan 0.000 0.231 367 P C -0.645 175.870 177.300 -1.309 0.000 1.756 367 P CA 0.069 62.142 63.100 -1.712 0.000 0.990 367 P CB 0.066 30.862 31.700 -1.507 0.000 1.973 368 L N 2.571 123.294 121.223 -0.833 0.000 2.255 368 L HA 0.212 4.577 4.340 0.042 0.000 0.289 368 L C 0.288 177.162 176.870 0.006 0.000 1.046 368 L CA -0.754 53.875 54.840 -0.352 0.000 0.816 368 L CB 0.179 42.129 42.059 -0.182 0.000 1.197 368 L HN 0.058 nan 8.230 nan 0.000 0.427 369 L N 4.388 125.579 121.223 -0.053 0.000 2.628 369 L HA -0.066 4.300 4.340 0.042 0.000 0.292 369 L C 1.330 178.375 176.870 0.291 0.000 1.250 369 L CA 0.961 55.862 54.840 0.102 0.000 0.892 369 L CB 0.064 42.026 42.059 -0.161 0.000 1.138 369 L HN 0.855 nan 8.230 nan 0.000 0.502 370 T N -4.305 110.425 114.554 0.292 0.000 2.985 370 T HA -0.032 4.343 4.350 0.042 0.000 0.254 370 T C 1.323 176.203 174.700 0.301 0.000 1.021 370 T CA 0.329 62.632 62.100 0.338 0.000 0.957 370 T CB -0.040 69.030 68.868 0.337 0.000 1.047 370 T HN 0.715 nan 8.240 nan 0.000 0.511 371 T N 0.620 115.251 114.554 0.129 0.000 3.215 371 T HA 0.245 4.621 4.350 0.042 0.000 0.254 371 T C 0.319 175.048 174.700 0.048 0.000 1.149 371 T CA -0.159 61.960 62.100 0.033 0.000 1.042 371 T CB -0.707 68.082 68.868 -0.132 0.000 0.966 371 T HN 0.863 nan 8.240 nan 0.000 0.534 372 K N -0.951 119.508 120.400 0.100 0.000 2.711 372 K HA 0.387 4.732 4.320 0.042 0.000 0.294 372 K C -1.799 174.767 176.600 -0.056 0.000 1.037 372 K CA -1.250 55.057 56.287 0.032 0.000 0.858 372 K CB 1.078 33.554 32.500 -0.040 0.000 1.521 372 K HN -0.081 nan 8.250 nan 0.000 0.386 373 K N 1.997 122.275 120.400 -0.203 0.000 2.234 373 K HA 0.384 4.729 4.320 0.042 0.000 0.282 373 K C -1.150 175.179 176.600 -0.451 0.000 1.039 373 K CA -0.569 55.411 56.287 -0.511 0.000 0.928 373 K CB 0.603 32.735 32.500 -0.613 0.000 1.039 373 K HN 0.543 nan 8.250 nan 0.000 0.470 374 L N 4.558 125.556 121.223 -0.376 0.000 2.381 374 L HA 0.500 4.866 4.340 0.042 0.000 0.268 374 L C -1.053 175.651 176.870 -0.278 0.000 0.997 374 L CA -1.048 53.578 54.840 -0.356 0.000 0.818 374 L CB 1.328 43.185 42.059 -0.336 0.000 1.310 374 L HN 0.525 nan 8.230 nan 0.000 0.416 375 F N 2.782 122.806 119.950 0.123 0.000 2.469 375 F HA 0.439 4.973 4.527 0.012 0.000 0.332 375 F C 0.667 176.546 175.800 0.131 0.000 1.103 375 F CA -0.615 57.446 58.000 0.102 0.000 0.979 375 F CB 1.477 40.531 39.000 0.090 0.000 1.137 375 F HN 0.264 nan 8.300 nan 0.000 0.463 376 L N 2.242 123.600 121.223 0.226 0.000 2.766 376 L HA 0.261 4.626 4.340 0.042 0.000 0.242 376 L C 2.267 179.123 176.870 -0.024 0.000 1.136 376 L CA 0.017 54.910 54.840 0.089 0.000 0.933 376 L CB -0.021 42.035 42.059 -0.005 0.000 1.241 376 L HN 0.655 nan 8.230 nan 0.000 0.522 377 R N 1.241 121.727 120.500 -0.024 0.000 2.080 377 R HA -0.157 4.209 4.340 0.042 0.000 0.236 377 R C 2.183 178.397 176.300 -0.143 0.000 1.137 377 R CA 1.962 58.002 56.100 -0.101 0.000 0.943 377 R CB -0.449 29.792 30.300 -0.098 0.000 0.846 377 R HN 0.343 nan 8.270 nan 0.000 0.431 378 G N 1.951 110.673 108.800 -0.129 0.000 2.491 378 G HA2 -0.303 3.682 3.960 0.042 0.000 0.218 378 G HA3 -0.303 3.682 3.960 0.042 0.000 0.218 378 G C 1.510 176.282 174.900 -0.215 0.000 1.180 378 G CA 1.350 46.342 45.100 -0.180 0.000 0.774 378 G HN 0.585 nan 8.290 nan 0.000 0.562 379 I N -1.638 118.820 120.570 -0.186 0.000 2.614 379 I HA 0.060 4.255 4.170 0.042 0.000 0.258 379 I C 2.431 178.392 176.117 -0.260 0.000 1.189 379 I CA 0.840 62.021 61.300 -0.198 0.000 1.462 379 I CB -0.211 37.736 38.000 -0.088 0.000 1.092 379 I HN 0.142 nan 8.210 nan 0.000 0.442 380 I N 1.164 121.558 120.570 -0.293 0.000 2.233 380 I HA -0.142 4.053 4.170 0.042 0.000 0.243 380 I C 2.651 178.547 176.117 -0.368 0.000 1.093 380 I CA 0.982 62.016 61.300 -0.443 0.000 1.380 380 I CB -0.467 37.164 38.000 -0.615 0.000 1.067 380 I HN 0.193 nan 8.210 nan 0.000 0.413 381 E N 0.792 120.822 120.200 -0.284 0.000 2.118 381 E HA -0.296 4.080 4.350 0.042 0.000 0.195 381 E C 1.933 178.391 176.600 -0.237 0.000 0.992 381 E CA 1.314 57.583 56.400 -0.218 0.000 0.804 381 E CB -0.291 29.286 29.700 -0.205 0.000 0.741 381 E HN 0.546 nan 8.360 nan 0.000 0.458 382 E N 0.365 120.366 120.200 -0.332 0.000 2.077 382 E HA -0.193 4.183 4.350 0.042 0.000 0.193 382 E C 2.165 178.351 176.600 -0.690 0.000 0.989 382 E CA 0.652 56.769 56.400 -0.472 0.000 0.800 382 E CB -0.031 29.396 29.700 -0.455 0.000 0.746 382 E HN 0.059 nan 8.360 nan 0.000 0.452 383 L N 1.015 121.933 121.223 -0.509 0.000 2.017 383 L HA -0.155 4.210 4.340 0.042 0.000 0.208 383 L C 2.261 179.063 176.870 -0.113 0.000 1.073 383 L CA 1.521 56.153 54.840 -0.347 0.000 0.745 383 L CB -0.506 41.407 42.059 -0.245 0.000 0.894 383 L HN 0.247 nan 8.230 nan 0.000 0.432 384 L N -2.462 118.715 121.223 -0.076 0.000 2.083 384 L HA -0.246 4.119 4.340 0.042 0.000 0.209 384 L C 2.370 179.319 176.870 0.132 0.000 1.083 384 L CA 1.398 56.283 54.840 0.075 0.000 0.752 384 L CB -0.762 41.336 42.059 0.064 0.000 0.899 384 L HN 0.485 nan 8.230 nan 0.000 0.433 385 W N 0.773 121.964 121.300 -0.181 0.000 2.355 385 W HA -0.222 4.466 4.660 0.048 0.000 0.309 385 W C 2.282 178.770 176.519 -0.052 0.000 1.206 385 W CA 1.289 58.539 57.345 -0.158 0.000 1.284 385 W CB -0.344 28.941 29.460 -0.293 0.000 1.145 385 W HN -0.011 nan 8.180 nan 0.000 0.502 386 F N 0.526 120.419 119.950 -0.096 0.000 2.126 386 F HA -0.197 4.356 4.527 0.043 0.000 0.299 386 F C 2.331 178.049 175.800 -0.137 0.000 1.096 386 F CA 1.267 59.020 58.000 -0.412 0.000 1.255 386 F CB -1.574 36.978 39.000 -0.747 0.000 0.997 386 F HN -0.126 nan 8.300 nan 0.000 0.479 387 I N -0.314 120.434 120.570 0.297 0.000 2.361 387 I HA -0.278 3.918 4.170 0.042 0.000 0.251 387 I C 2.233 178.495 176.117 0.241 0.000 1.133 387 I CA 1.240 62.763 61.300 0.372 0.000 1.413 387 I CB -0.433 37.795 38.000 0.379 0.000 1.073 387 I HN 0.072 nan 8.210 nan 0.000 0.424 388 R N 0.743 121.337 120.500 0.157 0.000 2.307 388 R HA 0.046 4.411 4.340 0.042 0.000 0.199 388 R C 1.422 177.778 176.300 0.092 0.000 1.000 388 R CA 0.687 56.862 56.100 0.125 0.000 1.023 388 R CB -0.036 30.332 30.300 0.114 0.000 0.908 388 R HN 0.524 nan 8.270 nan 0.000 0.473 389 G N 1.646 110.470 108.800 0.040 0.000 2.143 389 G HA2 -0.299 3.686 3.960 0.042 0.000 0.248 389 G HA3 -0.299 3.686 3.960 0.042 0.000 0.248 389 G C -0.180 174.678 174.900 -0.071 0.000 0.991 389 G CA 0.080 45.198 45.100 0.030 0.000 0.689 389 G HN 0.392 nan 8.290 nan 0.000 0.522 390 E N -0.255 119.766 120.200 -0.298 0.000 2.392 390 E HA 0.449 4.824 4.350 0.042 0.000 0.259 390 E C 1.327 177.501 176.600 -0.711 0.000 1.108 390 E CA 0.693 56.846 56.400 -0.412 0.000 0.916 390 E CB 0.466 29.903 29.700 -0.438 0.000 0.989 390 E HN 0.500 nan 8.360 nan 0.000 0.432 391 T N -2.062 112.292 114.554 -0.333 0.000 3.253 391 T HA 0.031 4.407 4.350 0.042 0.000 0.299 391 T C 0.017 174.734 174.700 0.028 0.000 0.927 391 T CA -0.597 61.330 62.100 -0.288 0.000 0.926 391 T CB 0.039 68.810 68.868 -0.161 0.000 1.183 391 T HN 0.198 nan 8.240 nan 0.000 0.557 392 N N 1.823 120.618 118.700 0.158 0.000 2.415 392 N HA 0.339 5.105 4.740 0.042 0.000 0.246 392 N C 1.491 177.177 175.510 0.293 0.000 1.078 392 N CA 0.098 53.238 53.050 0.150 0.000 0.942 392 N CB 1.120 39.634 38.487 0.046 0.000 1.140 392 N HN 0.347 nan 8.380 nan 0.000 0.501 393 G N 3.505 112.394 108.800 0.148 0.000 2.448 393 G HA2 -0.261 3.725 3.960 0.042 0.000 0.219 393 G HA3 -0.261 3.725 3.960 0.042 0.000 0.219 393 G C 1.240 176.096 174.900 -0.072 0.000 1.127 393 G CA 0.482 45.581 45.100 -0.001 0.000 0.766 393 G HN 0.675 nan 8.290 nan 0.000 0.552 394 N N 0.069 118.765 118.700 -0.007 0.000 2.166 394 N HA -0.092 4.673 4.740 0.042 0.000 0.186 394 N C 2.209 177.698 175.510 -0.034 0.000 1.019 394 N CA 1.528 54.572 53.050 -0.009 0.000 0.856 394 N CB -0.177 38.335 38.487 0.041 0.000 0.993 394 N HN 0.191 nan 8.380 nan 0.000 0.426 395 T N 1.145 115.693 114.554 -0.010 0.000 2.720 395 T HA -0.102 4.274 4.350 0.042 0.000 0.268 395 T C 1.875 176.475 174.700 -0.167 0.000 1.037 395 T CA 0.891 62.978 62.100 -0.021 0.000 1.144 395 T CB -0.245 68.691 68.868 0.114 0.000 0.864 395 T HN 0.175 nan 8.240 nan 0.000 0.444 396 L N 0.144 121.153 121.223 -0.357 0.000 2.072 396 L HA 0.049 4.415 4.340 0.042 0.000 0.205 396 L C 2.491 179.213 176.870 -0.246 0.000 1.079 396 L CA 0.906 55.486 54.840 -0.433 0.000 0.752 396 L CB -0.581 41.056 42.059 -0.703 0.000 0.906 396 L HN 0.232 nan 8.230 nan 0.000 0.436 397 L N -0.070 121.044 121.223 -0.183 0.000 2.046 397 L HA -0.208 4.157 4.340 0.042 0.000 0.208 397 L C 2.049 178.866 176.870 -0.088 0.000 1.077 397 L CA 1.012 55.784 54.840 -0.115 0.000 0.747 397 L CB -0.668 41.346 42.059 -0.075 0.000 0.896 397 L HN 0.376 nan 8.230 nan 0.000 0.432 398 N N 0.367 119.023 118.700 -0.074 0.000 2.573 398 N HA -0.110 4.656 4.740 0.042 0.000 0.187 398 N C 1.147 176.621 175.510 -0.060 0.000 1.107 398 N CA 0.974 53.994 53.050 -0.050 0.000 0.918 398 N CB 0.012 38.484 38.487 -0.025 0.000 0.966 398 N HN 0.413 nan 8.380 nan 0.000 0.448 399 K N 0.240 120.586 120.400 -0.090 0.000 2.373 399 K HA 0.200 4.546 4.320 0.042 0.000 0.202 399 K C -0.233 176.303 176.600 -0.107 0.000 1.025 399 K CA -0.234 55.997 56.287 -0.093 0.000 1.115 399 K CB 0.492 32.924 32.500 -0.113 0.000 0.858 399 K HN -0.041 nan 8.250 nan 0.000 0.525 400 N N 0.874 119.512 118.700 -0.104 0.000 2.735 400 N HA -0.149 4.617 4.740 0.042 0.000 0.248 400 N C -1.162 174.271 175.510 -0.128 0.000 1.083 400 N CA 0.620 53.608 53.050 -0.104 0.000 0.703 400 N CB -1.071 37.363 38.487 -0.090 0.000 1.005 400 N HN -0.062 nan 8.380 nan 0.000 0.550 401 V N 1.154 120.973 119.914 -0.159 0.000 2.328 401 V HA 0.249 4.395 4.120 0.042 0.000 0.278 401 V C 1.217 177.206 176.094 -0.176 0.000 1.021 401 V CA -0.303 61.885 62.300 -0.186 0.000 0.838 401 V CB 1.534 33.212 31.823 -0.242 0.000 0.999 401 V HN 0.127 nan 8.190 nan 0.000 0.447 402 R N 3.552 123.963 120.500 -0.149 0.000 2.633 402 R HA 0.392 4.758 4.340 0.042 0.000 0.348 402 R C 1.234 177.457 176.300 -0.128 0.000 1.100 402 R CA -0.156 55.872 56.100 -0.121 0.000 1.068 402 R CB 0.258 30.499 30.300 -0.098 0.000 1.351 402 R HN 0.655 nan 8.270 nan 0.000 0.575 403 I N -0.549 119.927 120.570 -0.156 0.000 2.264 403 I HA -0.249 3.946 4.170 0.042 0.000 0.248 403 I C 0.993 176.935 176.117 -0.293 0.000 1.111 403 I CA 1.793 62.953 61.300 -0.235 0.000 1.382 403 I CB 0.041 37.897 38.000 -0.239 0.000 1.060 403 I HN 0.341 nan 8.210 nan 0.000 0.418 404 W N 0.368 121.556 121.300 -0.186 0.000 3.132 404 W HA 0.167 4.853 4.660 0.044 0.000 0.364 404 W C 2.110 178.533 176.519 -0.161 0.000 1.129 404 W CA -0.358 56.898 57.345 -0.147 0.000 1.815 404 W CB -0.122 29.267 29.460 -0.117 0.000 1.099 404 W HN 0.066 nan 8.180 nan 0.000 0.605 405 E N 1.333 121.539 120.200 0.009 0.000 2.038 405 E HA -0.241 4.135 4.350 0.042 0.000 0.195 405 E C 2.309 178.876 176.600 -0.056 0.000 1.000 405 E CA 2.073 58.459 56.400 -0.023 0.000 0.803 405 E CB -0.080 29.593 29.700 -0.045 0.000 0.750 405 E HN 0.129 nan 8.360 nan 0.000 0.448 406 A N 0.953 123.707 122.820 -0.111 0.000 2.019 406 A HA -0.157 4.189 4.320 0.042 0.000 0.219 406 A C 1.776 179.150 177.584 -0.350 0.000 1.164 406 A CA 1.410 53.354 52.037 -0.155 0.000 0.644 406 A CB -0.466 18.444 19.000 -0.150 0.000 0.805 406 A HN 0.322 nan 8.150 nan 0.000 0.449 407 N N -0.169 118.270 118.700 -0.435 0.000 2.494 407 N HA -0.039 4.726 4.740 0.042 0.000 0.182 407 N C 1.357 176.716 175.510 -0.252 0.000 1.076 407 N CA 1.057 53.645 53.050 -0.769 0.000 0.908 407 N CB 0.003 38.281 38.487 -0.349 0.000 0.967 407 N HN 0.489 nan 8.380 nan 0.000 0.449 408 G N 0.598 109.368 108.800 -0.051 0.000 3.277 408 G HA2 -0.012 3.973 3.960 0.042 0.000 0.243 408 G HA3 -0.012 3.973 3.960 0.042 0.000 0.243 408 G C 0.543 175.489 174.900 0.078 0.000 1.107 408 G CA -0.118 45.016 45.100 0.057 0.000 0.771 408 G HN 0.260 nan 8.290 nan 0.000 0.544 409 T N -2.034 112.571 114.554 0.085 0.000 2.898 409 T HA 0.278 4.653 4.350 0.042 0.000 0.301 409 T C 1.506 176.283 174.700 0.129 0.000 1.049 409 T CA -0.398 61.762 62.100 0.100 0.000 1.095 409 T CB 2.130 71.056 68.868 0.096 0.000 0.976 409 T HN 0.064 nan 8.240 nan 0.000 0.539 410 R N 1.266 121.823 120.500 0.096 0.000 2.094 410 R HA -0.159 4.206 4.340 0.042 0.000 0.239 410 R C 2.072 178.428 176.300 0.094 0.000 1.137 410 R CA 2.188 58.340 56.100 0.088 0.000 0.943 410 R CB -1.037 29.306 30.300 0.073 0.000 0.850 410 R HN 0.854 nan 8.270 nan 0.000 0.433 411 E N -0.552 119.707 120.200 0.098 0.000 2.058 411 E HA -0.170 4.206 4.350 0.042 0.000 0.194 411 E C 1.735 178.390 176.600 0.092 0.000 0.997 411 E CA 1.669 58.122 56.400 0.089 0.000 0.801 411 E CB -0.496 29.257 29.700 0.088 0.000 0.746 411 E HN 0.405 nan 8.360 nan 0.000 0.450 412 F N 0.480 120.432 119.950 0.004 0.000 2.146 412 F HA -0.052 4.502 4.527 0.044 0.000 0.298 412 F C 1.763 177.542 175.800 -0.034 0.000 1.096 412 F CA 1.060 59.057 58.000 -0.005 0.000 1.275 412 F CB -0.046 38.961 39.000 0.013 0.000 1.008 412 F HN -0.053 nan 8.300 nan 0.000 0.480 413 L N -0.174 121.163 121.223 0.190 0.000 2.046 413 L HA -0.224 4.141 4.340 0.042 0.000 0.208 413 L C 2.115 178.874 176.870 -0.184 0.000 1.077 413 L CA 1.362 56.226 54.840 0.040 0.000 0.747 413 L CB -0.853 41.246 42.059 0.067 0.000 0.896 413 L HN 0.058 nan 8.230 nan 0.000 0.432 414 D N 0.209 120.524 120.400 -0.142 0.000 2.117 414 D HA -0.169 4.496 4.640 0.042 0.000 0.197 414 D C 1.863 177.958 176.300 -0.341 0.000 0.987 414 D CA 1.281 55.138 54.000 -0.238 0.000 0.829 414 D CB -0.327 40.514 40.800 0.068 0.000 0.961 414 D HN 0.313 nan 8.370 nan 0.000 0.460 415 N N -0.076 118.473 118.700 -0.252 0.000 2.459 415 N HA -0.027 4.739 4.740 0.042 0.000 0.181 415 N C 1.403 176.703 175.510 -0.350 0.000 1.046 415 N CA 0.346 53.236 53.050 -0.267 0.000 0.904 415 N CB 0.240 38.570 38.487 -0.263 0.000 0.964 415 N HN -0.061 nan 8.380 nan 0.000 0.444 416 R N 0.944 121.194 120.500 -0.417 0.000 2.310 416 R HA 0.144 4.509 4.340 0.042 0.000 0.202 416 R C -0.069 176.025 176.300 -0.343 0.000 0.933 416 R CA 0.186 56.079 56.100 -0.344 0.000 1.054 416 R CB 0.023 30.161 30.300 -0.270 0.000 0.985 416 R HN 0.203 nan 8.270 nan 0.000 0.489 417 K N 0.121 120.195 120.400 -0.543 0.000 3.291 417 K HA -0.149 4.197 4.320 0.042 0.000 0.290 417 K C -0.362 175.772 176.600 -0.778 0.000 1.235 417 K CA 0.450 56.230 56.287 -0.845 0.000 0.848 417 K CB -1.735 30.560 32.500 -0.342 0.000 1.295 417 K HN 0.165 nan 8.250 nan 0.000 0.497 418 L N 1.290 122.142 121.223 -0.619 0.000 2.783 418 L HA 0.225 4.590 4.340 0.042 0.000 0.235 418 L C 0.979 177.691 176.870 -0.264 0.000 1.260 418 L CA -0.522 54.137 54.840 -0.302 0.000 1.184 418 L CB -0.286 41.686 42.059 -0.145 0.000 1.472 418 L HN 0.061 nan 8.230 nan 0.000 0.426 419 F N -0.987 118.914 119.950 -0.082 0.000 2.269 419 F HA -0.137 4.415 4.527 0.042 0.000 0.301 419 F C 2.115 177.741 175.800 -0.290 0.000 1.082 419 F CA 0.951 58.828 58.000 -0.205 0.000 1.360 419 F CB -0.397 38.410 39.000 -0.321 0.000 1.041 419 F HN 0.421 nan 8.300 nan 0.000 0.512 420 H N -0.531 118.640 119.070 0.168 0.000 2.507 420 H HA 0.279 4.861 4.556 0.043 0.000 0.294 420 H C 0.205 175.582 175.328 0.081 0.000 1.064 420 H CA -0.094 56.023 56.048 0.116 0.000 1.138 420 H CB 0.047 29.869 29.762 0.100 0.000 1.515 420 H HN -0.016 nan 8.280 nan 0.000 0.547 421 R N 1.877 122.455 120.500 0.131 0.000 2.338 421 R HA 0.135 4.500 4.340 0.042 0.000 0.317 421 R C -0.182 176.175 176.300 0.095 0.000 0.968 421 R CA -0.516 55.647 56.100 0.106 0.000 0.849 421 R CB 0.747 31.086 30.300 0.065 0.000 1.128 421 R HN 0.215 nan 8.270 nan 0.000 0.448 422 E N 2.739 123.001 120.200 0.104 0.000 2.415 422 E HA 0.051 4.427 4.350 0.042 0.000 0.262 422 E C -0.638 176.013 176.600 0.084 0.000 1.038 422 E CA -0.385 56.075 56.400 0.100 0.000 0.921 422 E CB 0.795 30.569 29.700 0.122 0.000 0.950 422 E HN 0.388 nan 8.360 nan 0.000 0.438 423 V N 5.176 125.139 119.914 0.082 0.000 2.557 423 V HA -0.112 4.033 4.120 0.042 0.000 0.301 423 V C 0.662 176.794 176.094 0.064 0.000 1.026 423 V CA 1.644 63.988 62.300 0.074 0.000 1.137 423 V CB -0.400 31.464 31.823 0.068 0.000 0.917 423 V HN 1.073 nan 8.190 nan 0.000 0.484 424 N N 1.369 120.105 118.700 0.061 0.000 2.979 424 N HA -0.161 4.604 4.740 0.042 0.000 0.234 424 N C 0.067 175.600 175.510 0.038 0.000 0.938 424 N CA 0.861 53.941 53.050 0.049 0.000 0.961 424 N CB -0.480 38.029 38.487 0.037 0.000 1.089 424 N HN 0.822 nan 8.380 nan 0.000 0.576 425 D N 1.439 121.861 120.400 0.037 0.000 2.468 425 D HA 0.192 4.858 4.640 0.042 0.000 0.218 425 D C 0.936 177.246 176.300 0.016 0.000 1.155 425 D CA -0.263 53.752 54.000 0.024 0.000 0.924 425 D CB 0.391 41.220 40.800 0.049 0.000 1.029 425 D HN 0.270 nan 8.370 nan 0.000 0.515 426 L N 2.886 124.099 121.223 -0.018 0.000 2.633 426 L HA 0.141 4.506 4.340 0.042 0.000 0.235 426 L C 1.643 178.386 176.870 -0.211 0.000 1.163 426 L CA 0.418 55.220 54.840 -0.064 0.000 0.859 426 L CB -0.860 41.138 42.059 -0.102 0.000 0.973 426 L HN 0.613 nan 8.230 nan 0.000 0.451 427 G N 0.734 109.335 108.800 -0.331 0.000 2.642 427 G HA2 -0.228 3.757 3.960 0.042 0.000 0.231 427 G HA3 -0.228 3.757 3.960 0.042 0.000 0.231 427 G C -2.427 171.693 174.900 -1.301 0.000 1.338 427 G CA -0.324 44.271 45.100 -0.841 0.000 0.883 427 G HN 0.097 nan 8.290 nan 0.000 0.570 428 P HA 0.273 nan 4.420 nan 0.000 0.231 428 P C 0.763 177.776 177.300 -0.479 0.000 1.756 428 P CA 0.195 62.670 63.100 -1.042 0.000 0.990 428 P CB -0.969 30.206 31.700 -0.876 0.000 1.973 429 I N -3.064 117.236 120.570 -0.450 0.000 3.783 429 I HA 0.236 4.432 4.170 0.042 0.000 0.272 429 I C 1.525 177.408 176.117 -0.391 0.000 1.329 429 I CA -1.062 59.992 61.300 -0.410 0.000 0.887 429 I CB -0.292 37.463 38.000 -0.410 0.000 1.596 429 I HN -0.133 nan 8.210 nan 0.000 0.712 430 Y N 1.529 121.550 120.300 -0.465 0.000 2.065 430 Y HA -0.324 4.252 4.550 0.042 0.000 0.251 430 Y C 2.670 178.014 175.900 -0.926 0.000 1.258 430 Y CA 2.701 60.275 58.100 -0.878 0.000 1.070 430 Y CB -1.688 35.783 38.460 -1.648 0.000 0.880 430 Y HN 0.766 nan 8.280 nan 0.000 0.509 431 G N -1.570 106.889 108.800 -0.569 0.000 2.440 431 G HA2 -0.308 3.677 3.960 0.042 0.000 0.218 431 G HA3 -0.308 3.677 3.960 0.042 0.000 0.218 431 G C 1.610 176.463 174.900 -0.079 0.000 1.154 431 G CA 0.969 45.860 45.100 -0.348 0.000 0.767 431 G HN 0.416 nan 8.290 nan 0.000 0.552 432 F N 1.259 121.078 119.950 -0.219 0.000 2.102 432 F HA -0.060 4.492 4.527 0.042 0.000 0.298 432 F C 2.930 178.727 175.800 -0.006 0.000 1.105 432 F CA 1.762 59.706 58.000 -0.094 0.000 1.239 432 F CB -0.054 38.814 39.000 -0.220 0.000 0.991 432 F HN 0.073 nan 8.300 nan 0.000 0.474 433 Q N -0.748 119.080 119.800 0.046 0.000 2.124 433 Q HA -0.217 4.148 4.340 0.042 0.000 0.202 433 Q C 2.088 178.274 176.000 0.311 0.000 0.977 433 Q CA 1.471 57.349 55.803 0.125 0.000 0.850 433 Q CB -1.038 27.805 28.738 0.176 0.000 0.901 433 Q HN 0.535 nan 8.270 nan 0.000 0.429 434 W N 0.960 122.272 121.300 0.019 0.000 2.425 434 W HA -0.076 4.609 4.660 0.043 0.000 0.277 434 W C 1.756 178.236 176.519 -0.065 0.000 1.231 434 W CA 0.745 58.109 57.345 0.031 0.000 1.248 434 W CB 0.067 29.557 29.460 0.051 0.000 1.117 434 W HN 0.142 nan 8.180 nan 0.000 0.568 435 R N -2.052 118.448 120.500 0.000 0.000 2.394 435 R HA 0.124 4.490 4.340 0.042 0.000 0.220 435 R C 0.261 176.068 176.300 -0.822 0.000 0.887 435 R CA 0.571 56.449 56.100 -0.370 0.000 1.034 435 R CB -0.268 29.765 30.300 -0.444 0.000 1.179 435 R HN 0.262 nan 8.270 nan 0.000 0.561 436 H N -0.770 118.121 119.070 -0.298 0.000 2.767 436 H HA 0.167 4.748 4.556 0.042 0.000 0.235 436 H C -0.637 174.431 175.328 -0.435 0.000 1.256 436 H CA -0.898 54.864 56.048 -0.478 0.000 0.957 436 H CB -0.149 29.038 29.762 -0.959 0.000 2.117 436 H HN -0.088 nan 8.280 nan 0.000 0.602 437 F N 2.192 122.006 119.950 -0.228 0.000 2.623 437 F HA 0.261 4.813 4.527 0.042 0.000 0.383 437 F C 1.501 177.277 175.800 -0.039 0.000 1.077 437 F CA 2.105 60.048 58.000 -0.096 0.000 1.268 437 F CB 0.453 39.445 39.000 -0.014 0.000 1.053 437 F HN 0.561 nan 8.300 nan 0.000 0.571 438 G N 3.230 112.069 108.800 0.064 0.000 2.258 438 G HA2 -0.127 3.859 3.960 0.042 0.000 0.233 438 G HA3 -0.127 3.859 3.960 0.042 0.000 0.233 438 G C 0.252 175.220 174.900 0.114 0.000 1.006 438 G CA -0.040 45.156 45.100 0.160 0.000 0.620 438 G HN 1.301 nan 8.290 nan 0.000 0.511 439 A N 0.055 122.938 122.820 0.106 0.000 2.332 439 A HA 0.653 4.999 4.320 0.042 0.000 0.258 439 A C 0.274 178.037 177.584 0.297 0.000 1.087 439 A CA 0.230 52.378 52.037 0.185 0.000 0.802 439 A CB 0.418 19.518 19.000 0.166 0.000 1.042 439 A HN 0.337 nan 8.150 nan 0.000 0.489 440 E N 0.424 120.781 120.200 0.261 0.000 2.180 440 E HA 0.267 4.642 4.350 0.042 0.000 0.283 440 E C -1.048 175.713 176.600 0.269 0.000 1.061 440 E CA 0.217 56.745 56.400 0.213 0.000 0.861 440 E CB 0.090 29.872 29.700 0.138 0.000 1.056 440 E HN 0.430 nan 8.360 nan 0.000 0.407 441 Y N 3.196 123.479 120.300 -0.030 0.000 2.526 441 Y HA 0.026 4.601 4.550 0.042 0.000 0.330 441 Y C 1.405 177.290 175.900 -0.025 0.000 1.156 441 Y CA 0.697 58.638 58.100 -0.264 0.000 1.419 441 Y CB 0.594 38.678 38.460 -0.626 0.000 1.250 441 Y HN 0.647 nan 8.280 nan 0.000 0.540 442 T N 1.463 115.776 114.554 -0.402 0.000 3.587 442 T HA 0.284 4.659 4.350 0.042 0.000 0.221 442 T C -0.076 174.362 174.700 -0.437 0.000 0.921 442 T CA 0.532 62.466 62.100 -0.276 0.000 1.426 442 T CB -0.150 68.597 68.868 -0.201 0.000 1.340 442 T HN 0.678 nan 8.240 nan 0.000 0.423 443 N N 0.097 118.485 118.700 -0.520 0.000 2.902 443 N HA 0.371 5.136 4.740 0.042 0.000 0.268 443 N C 0.716 176.001 175.510 -0.376 0.000 1.450 443 N CA -0.751 52.096 53.050 -0.339 0.000 0.819 443 N CB 0.819 39.274 38.487 -0.052 0.000 1.540 443 N HN 0.446 nan 8.380 nan 0.000 0.545 444 M N -2.121 117.366 119.600 -0.188 0.000 2.557 444 M HA 0.153 4.659 4.480 0.042 0.000 0.259 444 M C -0.114 176.040 176.300 -0.243 0.000 1.086 444 M CA 1.074 56.271 55.300 -0.172 0.000 1.096 444 M CB -0.419 32.032 32.600 -0.249 0.000 1.424 444 M HN 0.521 nan 8.290 nan 0.000 0.488 445 Y N 0.425 120.710 120.300 -0.024 0.000 2.497 445 Y HA 0.274 4.850 4.550 0.042 0.000 0.265 445 Y C 0.825 176.651 175.900 -0.124 0.000 1.111 445 Y CA -0.679 57.397 58.100 -0.040 0.000 1.288 445 Y CB -0.353 38.083 38.460 -0.040 0.000 1.082 445 Y HN 0.243 nan 8.280 nan 0.000 0.536 446 D N 0.989 121.312 120.400 -0.129 0.000 2.419 446 D HA -0.095 4.570 4.640 0.042 0.000 0.236 446 D C -0.165 175.828 176.300 -0.513 0.000 1.165 446 D CA 0.270 54.028 54.000 -0.404 0.000 0.882 446 D CB 0.409 40.778 40.800 -0.718 0.000 1.201 446 D HN -0.002 nan 8.370 nan 0.000 0.443 447 N N 2.602 121.045 118.700 -0.430 0.000 2.414 447 N HA 0.007 4.772 4.740 0.042 0.000 0.256 447 N C -0.645 174.622 175.510 -0.405 0.000 1.029 447 N CA -0.059 52.825 53.050 -0.277 0.000 0.948 447 N CB 0.177 38.586 38.487 -0.130 0.000 1.102 447 N HN 0.358 nan 8.380 nan 0.000 0.496 448 Y N 0.865 121.080 120.300 -0.142 0.000 2.555 448 Y HA 0.195 4.770 4.550 0.042 0.000 0.259 448 Y C 0.767 176.561 175.900 -0.177 0.000 1.179 448 Y CA -0.449 57.479 58.100 -0.288 0.000 1.230 448 Y CB -0.101 37.917 38.460 -0.735 0.000 1.146 448 Y HN 0.524 nan 8.280 nan 0.000 0.526 449 E N 1.999 122.256 120.200 0.095 0.000 2.694 449 E HA -0.144 4.232 4.350 0.042 0.000 0.250 449 E C 0.208 176.902 176.600 0.157 0.000 0.963 449 E CA 0.664 57.169 56.400 0.175 0.000 0.949 449 E CB -0.029 29.737 29.700 0.109 0.000 0.911 449 E HN 0.404 nan 8.360 nan 0.000 0.500 450 N N 2.338 121.156 118.700 0.197 0.000 2.948 450 N HA -0.169 4.596 4.740 0.042 0.000 0.239 450 N C -1.150 174.453 175.510 0.155 0.000 0.954 450 N CA 1.036 54.170 53.050 0.140 0.000 0.941 450 N CB -0.896 37.646 38.487 0.090 0.000 1.101 450 N HN 0.516 nan 8.380 nan 0.000 0.579 451 K N 1.149 121.687 120.400 0.231 0.000 2.159 451 K HA 0.583 4.928 4.320 0.042 0.000 0.266 451 K C 0.974 177.717 176.600 0.238 0.000 0.975 451 K CA 0.255 56.666 56.287 0.207 0.000 0.865 451 K CB 1.576 34.196 32.500 0.199 0.000 1.087 451 K HN 0.288 nan 8.250 nan 0.000 0.446 452 G N 0.395 109.282 108.800 0.144 0.000 2.782 452 G HA2 -0.233 3.752 3.960 0.042 0.000 0.228 452 G HA3 -0.233 3.752 3.960 0.042 0.000 0.228 452 G C -0.744 174.200 174.900 0.075 0.000 1.372 452 G CA -0.919 44.243 45.100 0.105 0.000 0.862 452 G HN 0.380 nan 8.290 nan 0.000 0.547 453 V N 0.933 120.890 119.914 0.071 0.000 2.432 453 V HA 0.395 4.540 4.120 0.042 0.000 0.275 453 V C 0.331 176.408 176.094 -0.028 0.000 1.043 453 V CA 0.009 62.325 62.300 0.027 0.000 0.925 453 V CB 1.704 33.539 31.823 0.020 0.000 0.985 453 V HN 0.751 nan 8.190 nan 0.000 0.466 454 D N 4.043 124.410 120.400 -0.056 0.000 2.517 454 D HA 0.149 4.814 4.640 0.042 0.000 0.220 454 D C 1.250 177.525 176.300 -0.041 0.000 1.158 454 D CA 0.078 54.027 54.000 -0.085 0.000 0.992 454 D CB 0.810 41.562 40.800 -0.080 0.000 1.058 454 D HN 0.615 nan 8.370 nan 0.000 0.516 455 Q N 1.243 121.031 119.800 -0.022 0.000 2.077 455 Q HA -0.207 4.158 4.340 0.042 0.000 0.206 455 Q C 1.779 177.752 176.000 -0.044 0.000 0.989 455 Q CA 0.963 56.747 55.803 -0.031 0.000 0.853 455 Q CB 0.073 28.801 28.738 -0.016 0.000 0.907 455 Q HN 0.396 nan 8.270 nan 0.000 0.418 456 L N 1.608 122.811 121.223 -0.034 0.000 1.990 456 L HA -0.263 4.102 4.340 0.042 0.000 0.213 456 L C 2.356 179.203 176.870 -0.038 0.000 1.072 456 L CA 2.140 56.956 54.840 -0.040 0.000 0.755 456 L CB -0.601 41.492 42.059 0.057 0.000 0.889 456 L HN 0.111 nan 8.230 nan 0.000 0.432 457 K N -1.024 119.364 120.400 -0.019 0.000 2.063 457 K HA -0.216 4.130 4.320 0.042 0.000 0.208 457 K C 1.919 178.493 176.600 -0.042 0.000 1.048 457 K CA 1.745 58.017 56.287 -0.024 0.000 0.928 457 K CB -0.138 32.353 32.500 -0.014 0.000 0.713 457 K HN 0.376 nan 8.250 nan 0.000 0.442 458 N N 1.133 119.809 118.700 -0.041 0.000 2.084 458 N HA -0.165 4.601 4.740 0.042 0.000 0.190 458 N C 1.909 177.386 175.510 -0.054 0.000 1.030 458 N CA 1.798 54.823 53.050 -0.042 0.000 0.849 458 N CB -0.392 38.072 38.487 -0.038 0.000 1.012 458 N HN 0.468 nan 8.380 nan 0.000 0.423 459 I N -1.306 119.225 120.570 -0.065 0.000 2.394 459 I HA -0.065 4.130 4.170 0.042 0.000 0.251 459 I C 1.928 177.953 176.117 -0.153 0.000 1.136 459 I CA 1.233 62.484 61.300 -0.082 0.000 1.425 459 I CB -0.458 37.508 38.000 -0.057 0.000 1.079 459 I HN -0.020 nan 8.210 nan 0.000 0.425 460 I N 1.426 121.900 120.570 -0.161 0.000 2.315 460 I HA -0.213 3.983 4.170 0.042 0.000 0.248 460 I C 2.125 178.170 176.117 -0.120 0.000 1.117 460 I CA 1.244 62.440 61.300 -0.175 0.000 1.404 460 I CB -0.641 37.279 38.000 -0.133 0.000 1.071 460 I HN 0.350 nan 8.210 nan 0.000 0.419 461 N N 0.759 119.409 118.700 -0.083 0.000 2.270 461 N HA -0.060 4.706 4.740 0.042 0.000 0.181 461 N C 1.987 177.461 175.510 -0.060 0.000 1.016 461 N CA 1.039 54.052 53.050 -0.062 0.000 0.870 461 N CB -0.131 38.330 38.487 -0.044 0.000 0.979 461 N HN 0.329 nan 8.380 nan 0.000 0.431 462 L N 0.805 121.992 121.223 -0.060 0.000 2.046 462 L HA -0.076 4.290 4.340 0.042 0.000 0.208 462 L C 2.164 179.000 176.870 -0.058 0.000 1.077 462 L CA 0.842 55.655 54.840 -0.046 0.000 0.747 462 L CB -0.313 41.728 42.059 -0.030 0.000 0.896 462 L HN 0.089 nan 8.230 nan 0.000 0.432 463 I N -0.270 120.247 120.570 -0.090 0.000 2.208 463 I HA -0.324 3.871 4.170 0.042 0.000 0.245 463 I C 2.488 178.552 176.117 -0.089 0.000 1.097 463 I CA 1.479 62.716 61.300 -0.104 0.000 1.363 463 I CB -0.216 37.676 38.000 -0.179 0.000 1.051 463 I HN 0.231 nan 8.210 nan 0.000 0.413 464 K N 0.376 120.725 120.400 -0.085 0.000 2.031 464 K HA -0.060 4.285 4.320 0.042 0.000 0.205 464 K C 1.780 178.346 176.600 -0.056 0.000 1.049 464 K CA 1.231 57.476 56.287 -0.070 0.000 0.939 464 K CB -0.091 32.370 32.500 -0.065 0.000 0.717 464 K HN 0.297 nan 8.250 nan 0.000 0.438 465 N N 0.409 119.080 118.700 -0.049 0.000 2.409 465 N HA -0.073 4.692 4.740 0.042 0.000 0.174 465 N C -0.140 175.349 175.510 -0.035 0.000 1.037 465 N CA 0.854 53.880 53.050 -0.039 0.000 0.898 465 N CB 0.386 38.854 38.487 -0.032 0.000 1.010 465 N HN 0.078 nan 8.380 nan 0.000 0.445 466 D N 0.382 120.761 120.400 -0.036 0.000 2.656 466 D HA 0.185 4.851 4.640 0.042 0.000 0.303 466 D C -1.914 174.367 176.300 -0.032 0.000 1.199 466 D CA -1.786 52.196 54.000 -0.029 0.000 0.797 466 D CB 1.056 41.844 40.800 -0.020 0.000 1.170 466 D HN -0.029 nan 8.370 nan 0.000 0.509 467 P HA -0.113 nan 4.420 nan 0.000 0.222 467 P C 1.093 178.358 177.300 -0.059 0.000 1.147 467 P CA 0.975 64.041 63.100 -0.056 0.000 0.790 467 P CB -0.001 31.654 31.700 -0.074 0.000 0.780 468 T N -4.350 110.180 114.554 -0.041 0.000 3.100 468 T HA 0.054 4.430 4.350 0.042 0.000 0.253 468 T C 1.053 175.752 174.700 -0.002 0.000 1.118 468 T CA -0.163 61.918 62.100 -0.031 0.000 1.058 468 T CB -0.807 68.055 68.868 -0.011 0.000 0.953 468 T HN 0.027 nan 8.240 nan 0.000 0.515 469 S N 1.315 117.016 115.700 0.002 0.000 2.552 469 S HA 0.102 4.597 4.470 0.042 0.000 0.289 469 S C 0.782 175.409 174.600 0.044 0.000 1.304 469 S CA -0.456 57.755 58.200 0.018 0.000 1.063 469 S CB 0.236 63.444 63.200 0.012 0.000 0.848 469 S HN 0.550 nan 8.310 nan 0.000 0.499 470 R N 2.961 123.490 120.500 0.048 0.000 2.633 470 R HA 0.260 4.625 4.340 0.042 0.000 0.348 470 R C 0.673 177.005 176.300 0.053 0.000 1.100 470 R CA -0.095 56.045 56.100 0.067 0.000 1.068 470 R CB 0.286 30.623 30.300 0.061 0.000 1.351 470 R HN 0.577 nan 8.270 nan 0.000 0.575 471 R N 0.331 120.859 120.500 0.047 0.000 2.565 471 R HA 0.282 4.647 4.340 0.042 0.000 0.347 471 R C 0.029 176.359 176.300 0.049 0.000 1.010 471 R CA -0.151 55.970 56.100 0.035 0.000 1.126 471 R CB 0.706 31.016 30.300 0.016 0.000 1.331 471 R HN 0.092 nan 8.270 nan 0.000 0.552 472 I N 2.609 123.229 120.570 0.084 0.000 2.366 472 I HA 0.054 4.249 4.170 0.042 0.000 0.302 472 I C -0.743 175.488 176.117 0.190 0.000 1.194 472 I CA 0.152 61.531 61.300 0.132 0.000 1.667 472 I CB -0.192 37.910 38.000 0.170 0.000 1.501 472 I HN -0.106 nan 8.210 nan 0.000 0.776 473 L N 5.444 126.739 121.223 0.120 0.000 2.365 473 L HA 0.485 4.851 4.340 0.042 0.000 0.273 473 L C -0.582 176.346 176.870 0.097 0.000 1.000 473 L CA -0.552 54.351 54.840 0.106 0.000 0.819 473 L CB 1.957 44.046 42.059 0.050 0.000 1.284 473 L HN 0.260 nan 8.230 nan 0.000 0.418 474 L N 3.294 124.589 121.223 0.121 0.000 2.295 474 L HA 0.540 4.906 4.340 0.042 0.000 0.281 474 L C -0.819 176.137 176.870 0.142 0.000 1.018 474 L CA -0.064 54.815 54.840 0.064 0.000 0.841 474 L CB 1.069 43.127 42.059 -0.002 0.000 1.218 474 L HN 0.733 nan 8.230 nan 0.000 0.424 475 C N 4.058 123.459 119.300 0.168 0.000 2.329 475 C HA 0.792 5.278 4.460 0.042 0.000 0.329 475 C C 1.306 176.568 174.990 0.452 0.000 1.275 475 C CA -0.001 59.183 59.018 0.276 0.000 1.726 475 C CB 0.629 28.479 27.740 0.184 0.000 2.291 475 C HN 0.972 nan 8.230 nan 0.000 0.514 476 A N 4.737 127.858 122.820 0.501 0.000 2.343 476 A HA 0.218 4.563 4.320 0.042 0.000 0.223 476 A C 0.781 178.557 177.584 0.320 0.000 1.214 476 A CA -0.219 52.081 52.037 0.438 0.000 0.900 476 A CB -0.054 19.198 19.000 0.420 0.000 0.942 476 A HN 0.924 nan 8.150 nan 0.000 0.507 477 W N 2.647 124.062 121.300 0.192 0.000 1.864 477 W HA 0.227 4.912 4.660 0.041 0.000 0.425 477 W C -0.578 176.044 176.519 0.171 0.000 0.791 477 W CA -0.657 56.762 57.345 0.123 0.000 1.650 477 W CB -0.010 29.516 29.460 0.109 0.000 1.791 477 W HN 0.223 nan 8.180 nan 0.000 0.266 478 N N 3.368 122.047 118.700 -0.036 0.000 2.415 478 N HA -0.011 4.754 4.740 0.042 0.000 0.250 478 N C 0.934 176.254 175.510 -0.316 0.000 1.127 478 N CA 0.167 53.118 53.050 -0.164 0.000 0.945 478 N CB 1.209 39.294 38.487 -0.670 0.000 1.196 478 N HN 0.164 nan 8.380 nan 0.000 0.499 479 V N 4.298 124.109 119.914 -0.171 0.000 2.453 479 V HA -0.241 3.904 4.120 0.042 0.000 0.252 479 V C 2.424 178.408 176.094 -0.184 0.000 1.068 479 V CA 1.707 63.882 62.300 -0.208 0.000 1.070 479 V CB -0.429 31.415 31.823 0.036 0.000 0.664 479 V HN 0.681 nan 8.190 nan 0.000 0.461 480 K N -0.331 119.987 120.400 -0.136 0.000 2.148 480 K HA -0.170 4.176 4.320 0.042 0.000 0.204 480 K C 1.325 177.827 176.600 -0.164 0.000 1.050 480 K CA 1.584 57.802 56.287 -0.115 0.000 0.942 480 K CB -0.035 32.420 32.500 -0.074 0.000 0.724 480 K HN 0.427 nan 8.250 nan 0.000 0.446 481 D N 0.454 120.708 120.400 -0.242 0.000 2.349 481 D HA 0.040 4.705 4.640 0.042 0.000 0.214 481 D C 1.636 177.762 176.300 -0.289 0.000 1.063 481 D CA 0.057 53.906 54.000 -0.252 0.000 0.847 481 D CB 0.234 40.865 40.800 -0.282 0.000 0.933 481 D HN 0.159 nan 8.370 nan 0.000 0.513 482 L N 0.866 121.879 121.223 -0.350 0.000 2.010 482 L HA -0.248 4.117 4.340 0.042 0.000 0.219 482 L C 1.592 178.310 176.870 -0.253 0.000 1.077 482 L CA 1.409 56.014 54.840 -0.391 0.000 0.773 482 L CB -0.355 41.403 42.059 -0.502 0.000 0.892 482 L HN -0.015 nan 8.230 nan 0.000 0.436 483 D N -0.688 119.598 120.400 -0.190 0.000 2.310 483 D HA -0.154 4.511 4.640 0.042 0.000 0.212 483 D C 2.180 178.400 176.300 -0.133 0.000 0.965 483 D CA 0.871 54.789 54.000 -0.137 0.000 0.879 483 D CB -0.074 40.666 40.800 -0.101 0.000 0.921 483 D HN 0.499 nan 8.370 nan 0.000 0.510 484 Q N -0.637 119.065 119.800 -0.164 0.000 2.424 484 Q HA 0.147 4.512 4.340 0.042 0.000 0.204 484 Q C 0.593 176.465 176.000 -0.213 0.000 0.933 484 Q CA 0.166 55.866 55.803 -0.171 0.000 0.929 484 Q CB 0.338 28.961 28.738 -0.192 0.000 1.037 484 Q HN 0.286 nan 8.270 nan 0.000 0.511 485 M N -0.384 119.088 119.600 -0.212 0.000 2.250 485 M HA 0.204 4.709 4.480 0.042 0.000 0.344 485 M C 1.124 177.399 176.300 -0.042 0.000 1.150 485 M CA -0.270 54.918 55.300 -0.186 0.000 1.147 485 M CB 0.918 33.401 32.600 -0.196 0.000 1.498 485 M HN 0.069 nan 8.290 nan 0.000 0.461 486 A N 3.520 126.366 122.820 0.043 0.000 1.940 486 A HA 0.031 4.376 4.320 0.042 0.000 0.219 486 A C 0.708 178.494 177.584 0.337 0.000 1.176 486 A CA 1.447 53.621 52.037 0.227 0.000 0.631 486 A CB -0.395 18.759 19.000 0.257 0.000 0.814 486 A HN 0.811 nan 8.150 nan 0.000 0.446 487 L N -5.233 116.134 121.223 0.239 0.000 2.612 487 L HA 0.625 4.991 4.340 0.042 0.000 0.256 487 L C -3.413 173.525 176.870 0.114 0.000 0.949 487 L CA -2.194 52.775 54.840 0.214 0.000 0.867 487 L CB 1.592 43.822 42.059 0.285 0.000 1.417 487 L HN -0.225 nan 8.230 nan 0.000 0.414 488 P HA 0.220 nan 4.420 nan 0.000 0.266 488 P C -2.531 174.855 177.300 0.144 0.000 1.195 488 P CA -0.582 62.528 63.100 0.017 0.000 0.768 488 P CB -0.087 31.665 31.700 0.088 0.000 0.838 489 P HA -0.004 nan 4.420 nan 0.000 0.268 489 P C 0.097 177.574 177.300 0.294 0.000 1.204 489 P CA 0.082 63.231 63.100 0.083 0.000 0.768 489 P CB 0.626 32.199 31.700 -0.212 0.000 0.842 490 C N 1.524 120.954 119.300 0.216 0.000 2.492 490 C HA -0.013 4.473 4.460 0.042 0.000 0.279 490 C C 1.212 176.195 174.990 -0.011 0.000 1.335 490 C CA 0.520 59.557 59.018 0.032 0.000 1.734 490 C CB -1.730 25.913 27.740 -0.161 0.000 2.027 490 C HN 0.641 nan 8.230 nan 0.000 0.496 491 H N 1.077 120.436 119.070 0.482 0.000 2.908 491 H HA 0.191 4.772 4.556 0.041 0.000 0.269 491 H C 1.187 176.779 175.328 0.440 0.000 1.303 491 H CA -0.557 55.727 56.048 0.393 0.000 1.341 491 H CB 0.217 30.201 29.762 0.369 0.000 1.519 491 H HN 0.127 nan 8.280 nan 0.000 0.505 492 I N 2.113 122.926 120.570 0.406 0.000 2.099 492 I HA -0.184 4.012 4.170 0.042 0.000 0.239 492 I C 0.757 177.081 176.117 0.345 0.000 1.066 492 I CA 1.320 62.824 61.300 0.341 0.000 1.324 492 I CB -0.813 37.279 38.000 0.155 0.000 1.037 492 I HN 0.429 nan 8.210 nan 0.000 0.401 493 L N -3.157 118.237 121.223 0.284 0.000 2.720 493 L HA 0.605 4.970 4.340 0.042 0.000 0.261 493 L C -1.241 175.716 176.870 0.146 0.000 1.046 493 L CA -1.041 53.936 54.840 0.229 0.000 0.886 493 L CB 1.864 44.009 42.059 0.142 0.000 1.493 493 L HN -0.201 nan 8.230 nan 0.000 0.407 494 C N 0.542 119.902 119.300 0.099 0.000 2.441 494 C HA 0.788 5.274 4.460 0.042 0.000 0.318 494 C C -0.487 174.391 174.990 -0.186 0.000 1.222 494 C CA -0.226 58.757 59.018 -0.059 0.000 1.474 494 C CB 1.446 29.193 27.740 0.012 0.000 2.125 494 C HN 0.865 nan 8.230 nan 0.000 0.479 495 Q N 1.930 121.556 119.800 -0.289 0.000 2.365 495 Q HA 0.717 5.082 4.340 0.042 0.000 0.269 495 Q C -1.708 174.061 176.000 -0.386 0.000 1.061 495 Q CA -0.343 55.340 55.803 -0.201 0.000 0.816 495 Q CB 1.240 29.946 28.738 -0.053 0.000 1.325 495 Q HN 0.650 nan 8.270 nan 0.000 0.446 496 F N 1.998 122.007 119.950 0.098 0.000 2.507 496 F HA 0.497 5.049 4.527 0.042 0.000 0.327 496 F C -0.814 175.089 175.800 0.171 0.000 1.068 496 F CA -0.671 57.396 58.000 0.111 0.000 0.965 496 F CB 1.372 40.399 39.000 0.046 0.000 1.192 496 F HN 0.490 nan 8.300 nan 0.000 0.476 497 Y N 1.396 121.824 120.300 0.213 0.000 2.421 497 Y HA 0.714 5.289 4.550 0.042 0.000 0.339 497 Y C -1.793 174.195 175.900 0.146 0.000 0.996 497 Y CA -1.147 57.035 58.100 0.137 0.000 1.046 497 Y CB 1.648 40.160 38.460 0.086 0.000 1.226 497 Y HN 0.338 nan 8.280 nan 0.000 0.445 498 V N 7.453 127.174 119.914 -0.321 0.000 2.444 498 V HA 0.482 4.628 4.120 0.042 0.000 0.294 498 V C -1.352 174.568 176.094 -0.288 0.000 1.022 498 V CA -0.783 61.390 62.300 -0.212 0.000 0.850 498 V CB 1.383 33.134 31.823 -0.120 0.000 0.992 498 V HN 0.612 nan 8.190 nan 0.000 0.426 499 F N 3.887 123.666 119.950 -0.285 0.000 2.574 499 F HA 0.564 5.116 4.527 0.042 0.000 0.313 499 F C 0.136 175.889 175.800 -0.078 0.000 1.130 499 F CA -0.900 56.982 58.000 -0.197 0.000 0.936 499 F CB 1.660 40.585 39.000 -0.125 0.000 1.219 499 F HN 0.669 nan 8.300 nan 0.000 0.445 500 D N 4.622 124.376 120.400 -1.075 0.000 2.755 500 D HA -0.142 4.523 4.640 0.042 0.000 0.227 500 D C 1.077 177.146 176.300 -0.386 0.000 1.211 500 D CA 2.123 55.624 54.000 -0.831 0.000 0.663 500 D CB -0.947 39.147 40.800 -1.177 0.000 0.983 500 D HN 1.535 nan 8.370 nan 0.000 0.407 501 G N 0.220 108.869 108.800 -0.252 0.000 2.153 501 G HA2 -0.348 3.637 3.960 0.042 0.000 0.252 501 G HA3 -0.348 3.637 3.960 0.042 0.000 0.252 501 G C 0.222 175.062 174.900 -0.100 0.000 0.994 501 G CA 0.772 45.783 45.100 -0.149 0.000 0.698 501 G HN 0.647 nan 8.290 nan 0.000 0.521 502 K N -0.922 119.430 120.400 -0.081 0.000 2.375 502 K HA 0.746 5.091 4.320 0.042 0.000 0.249 502 K C -0.919 175.700 176.600 0.033 0.000 0.942 502 K CA -1.113 55.168 56.287 -0.010 0.000 0.806 502 K CB 2.525 35.048 32.500 0.038 0.000 1.227 502 K HN 0.115 nan 8.250 nan 0.000 0.430 503 L N 1.101 122.353 121.223 0.048 0.000 2.313 503 L HA 0.468 4.833 4.340 0.042 0.000 0.283 503 L C -1.025 175.951 176.870 0.178 0.000 1.013 503 L CA 0.159 55.062 54.840 0.105 0.000 0.816 503 L CB 1.854 43.947 42.059 0.057 0.000 1.236 503 L HN 0.557 nan 8.230 nan 0.000 0.419 504 S N 3.207 119.069 115.700 0.271 0.000 2.607 504 S HA 0.733 5.229 4.470 0.042 0.000 0.303 504 S C -1.414 173.342 174.600 0.260 0.000 1.086 504 S CA -0.563 57.792 58.200 0.257 0.000 0.995 504 S CB 1.607 64.965 63.200 0.262 0.000 1.084 504 S HN 0.828 nan 8.310 nan 0.000 0.507 505 C N 3.347 122.755 119.300 0.179 0.000 2.608 505 C HA 0.697 5.182 4.460 0.042 0.000 0.325 505 C C -1.202 173.790 174.990 0.003 0.000 1.147 505 C CA -0.654 58.379 59.018 0.026 0.000 1.359 505 C CB -0.585 27.208 27.740 0.087 0.000 1.912 505 C HN 0.879 nan 8.230 nan 0.000 0.466 506 I N 6.523 127.020 120.570 -0.120 0.000 2.404 506 I HA 0.482 4.678 4.170 0.042 0.000 0.293 506 I C -0.180 175.885 176.117 -0.087 0.000 0.992 506 I CA -0.247 60.983 61.300 -0.118 0.000 1.149 506 I CB 1.653 39.595 38.000 -0.097 0.000 1.315 506 I HN 0.589 nan 8.210 nan 0.000 0.446 507 M N 7.636 127.191 119.600 -0.075 0.000 2.321 507 M HA 0.330 4.835 4.480 0.042 0.000 0.315 507 M C -2.040 174.272 176.300 0.021 0.000 1.052 507 M CA -0.655 54.608 55.300 -0.061 0.000 0.936 507 M CB 1.886 34.367 32.600 -0.198 0.000 1.639 507 M HN 0.525 nan 8.290 nan 0.000 0.433 508 Y N 3.966 124.256 120.300 -0.017 0.000 2.342 508 Y HA 0.420 4.996 4.550 0.043 0.000 0.338 508 Y C -0.753 175.197 175.900 0.083 0.000 0.965 508 Y CA -0.229 57.884 58.100 0.022 0.000 1.159 508 Y CB 0.969 39.416 38.460 -0.022 0.000 1.157 508 Y HN 0.714 nan 8.280 nan 0.000 0.486 509 Q N 6.207 125.888 119.800 -0.198 0.000 2.290 509 Q HA 0.290 4.656 4.340 0.042 0.000 0.259 509 Q C 0.854 176.763 176.000 -0.150 0.000 0.941 509 Q CA -0.664 55.146 55.803 0.011 0.000 0.912 509 Q CB 1.075 29.932 28.738 0.199 0.000 1.244 509 Q HN 0.965 nan 8.270 nan 0.000 0.441 510 R N 1.228 121.788 120.500 0.099 0.000 2.127 510 R HA 0.146 4.512 4.340 0.042 0.000 0.217 510 R C 0.314 176.692 176.300 0.130 0.000 1.074 510 R CA 0.484 56.677 56.100 0.156 0.000 0.991 510 R CB 0.312 30.680 30.300 0.114 0.000 0.895 510 R HN 0.297 nan 8.270 nan 0.000 0.450 511 S N -0.082 115.690 115.700 0.119 0.000 2.614 511 S HA 0.506 5.002 4.470 0.042 0.000 0.288 511 S C -1.423 173.242 174.600 0.109 0.000 1.137 511 S CA -0.843 57.468 58.200 0.185 0.000 0.992 511 S CB 1.536 64.871 63.200 0.226 0.000 1.026 511 S HN 0.367 nan 8.310 nan 0.000 0.486 512 C N 3.752 123.038 119.300 -0.023 0.000 2.381 512 C HA 0.509 4.994 4.460 0.042 0.000 0.328 512 C C -0.443 174.210 174.990 -0.562 0.000 1.190 512 C CA -1.119 57.800 59.018 -0.164 0.000 1.369 512 C CB 0.309 27.981 27.740 -0.113 0.000 2.029 512 C HN 0.912 nan 8.230 nan 0.000 0.448 513 D N 2.805 123.060 120.400 -0.242 0.000 2.441 513 D HA 0.199 4.864 4.640 0.042 0.000 0.221 513 D C 1.104 177.400 176.300 -0.007 0.000 1.156 513 D CA -0.432 53.456 54.000 -0.186 0.000 0.896 513 D CB 0.538 41.472 40.800 0.224 0.000 1.028 513 D HN 0.336 nan 8.370 nan 0.000 0.509 514 L N 3.509 124.682 121.223 -0.083 0.000 2.079 514 L HA -0.029 4.337 4.340 0.042 0.000 0.210 514 L C 2.126 179.132 176.870 0.226 0.000 1.081 514 L CA 1.859 56.738 54.840 0.065 0.000 0.752 514 L CB -1.242 40.771 42.059 -0.078 0.000 0.896 514 L HN 0.616 nan 8.230 nan 0.000 0.433 515 G N -1.164 107.789 108.800 0.256 0.000 2.402 515 G HA2 -0.145 3.841 3.960 0.042 0.000 0.216 515 G HA3 -0.145 3.841 3.960 0.042 0.000 0.216 515 G C 1.718 176.752 174.900 0.223 0.000 1.162 515 G CA 0.412 45.701 45.100 0.314 0.000 0.777 515 G HN 0.305 nan 8.290 nan 0.000 0.539 516 L N -0.705 120.699 121.223 0.301 0.000 2.515 516 L HA 0.279 4.645 4.340 0.042 0.000 0.202 516 L C 2.957 180.025 176.870 0.331 0.000 1.056 516 L CA 0.712 55.712 54.840 0.267 0.000 0.847 516 L CB -0.088 42.157 42.059 0.309 0.000 1.131 516 L HN 0.294 nan 8.230 nan 0.000 0.484 517 G N -0.200 108.790 108.800 0.316 0.000 2.424 517 G HA2 -0.152 3.834 3.960 0.042 0.000 0.214 517 G HA3 -0.152 3.834 3.960 0.042 0.000 0.214 517 G C 1.519 176.609 174.900 0.318 0.000 1.202 517 G CA 0.795 46.097 45.100 0.336 0.000 0.793 517 G HN 0.067 nan 8.290 nan 0.000 0.534 518 V N 2.461 122.527 119.914 0.254 0.000 2.277 518 V HA -0.205 3.940 4.120 0.042 0.000 0.253 518 V C 0.437 176.613 176.094 0.137 0.000 1.067 518 V CA 2.647 65.104 62.300 0.262 0.000 1.047 518 V CB -1.334 30.640 31.823 0.252 0.000 0.649 518 V HN 0.310 nan 8.190 nan 0.000 0.447 519 P HA -0.155 nan 4.420 nan 0.000 0.216 519 P C 1.585 178.723 177.300 -0.269 0.000 1.153 519 P CA 1.640 64.529 63.100 -0.351 0.000 0.858 519 P CB -0.146 31.240 31.700 -0.523 0.000 0.789 520 F N -0.471 119.473 119.950 -0.010 0.000 2.186 520 F HA -0.097 4.449 4.527 0.032 0.000 0.299 520 F C 2.057 177.871 175.800 0.023 0.000 1.090 520 F CA 1.347 59.344 58.000 -0.005 0.000 1.307 520 F CB -1.536 37.475 39.000 0.018 0.000 1.019 520 F HN -0.045 nan 8.300 nan 0.000 0.489 521 N N 0.504 119.381 118.700 0.295 0.000 2.104 521 N HA -0.192 4.574 4.740 0.042 0.000 0.190 521 N C 1.898 177.509 175.510 0.167 0.000 1.024 521 N CA 1.399 54.617 53.050 0.279 0.000 0.853 521 N CB -0.268 38.500 38.487 0.467 0.000 1.008 521 N HN 0.210 nan 8.380 nan 0.000 0.424 522 I N 1.220 121.884 120.570 0.156 0.000 2.179 522 I HA -0.246 3.949 4.170 0.042 0.000 0.242 522 I C 2.579 178.549 176.117 -0.245 0.000 1.088 522 I CA 0.903 62.245 61.300 0.071 0.000 1.357 522 I CB -0.421 37.593 38.000 0.024 0.000 1.051 522 I HN 0.157 nan 8.210 nan 0.000 0.409 523 A N -0.187 122.510 122.820 -0.204 0.000 1.902 523 A HA -0.247 4.098 4.320 0.042 0.000 0.217 523 A C 2.498 180.066 177.584 -0.027 0.000 1.181 523 A CA 2.264 54.216 52.037 -0.141 0.000 0.623 523 A CB -0.888 18.105 19.000 -0.011 0.000 0.818 523 A HN 0.397 nan 8.150 nan 0.000 0.443 524 S N -1.661 114.004 115.700 -0.058 0.000 2.353 524 S HA -0.196 4.300 4.470 0.042 0.000 0.222 524 S C 1.864 176.289 174.600 -0.291 0.000 1.035 524 S CA 1.789 59.895 58.200 -0.156 0.000 1.025 524 S CB -0.501 62.595 63.200 -0.173 0.000 0.902 524 S HN 0.622 nan 8.310 nan 0.000 0.440 525 Y N 1.362 121.486 120.300 -0.293 0.000 2.516 525 Y HA 0.164 4.739 4.550 0.042 0.000 0.291 525 Y C 2.820 178.437 175.900 -0.472 0.000 1.131 525 Y CA 0.784 58.680 58.100 -0.341 0.000 1.281 525 Y CB -0.157 38.031 38.460 -0.454 0.000 1.013 525 Y HN 0.244 nan 8.280 nan 0.000 0.554 526 S N -0.011 115.403 115.700 -0.476 0.000 2.387 526 S HA -0.117 4.378 4.470 0.042 0.000 0.226 526 S C 2.004 176.742 174.600 0.231 0.000 1.026 526 S CA 1.047 59.127 58.200 -0.198 0.000 0.972 526 S CB -0.298 62.736 63.200 -0.276 0.000 0.814 526 S HN 0.380 nan 8.310 nan 0.000 0.477 527 I N 0.493 121.195 120.570 0.220 0.000 2.226 527 I HA -0.172 4.023 4.170 0.042 0.000 0.245 527 I C 2.127 178.390 176.117 0.244 0.000 1.100 527 I CA 1.116 62.544 61.300 0.214 0.000 1.374 527 I CB -0.295 37.756 38.000 0.085 0.000 1.057 527 I HN 0.212 nan 8.210 nan 0.000 0.413 528 F N 1.833 121.791 119.950 0.013 0.000 2.134 528 F HA -0.231 4.322 4.527 0.043 0.000 0.299 528 F C 2.595 178.482 175.800 0.144 0.000 1.097 528 F CA 1.886 59.916 58.000 0.049 0.000 1.264 528 F CB -0.878 38.133 39.000 0.018 0.000 1.001 528 F HN -0.027 nan 8.300 nan 0.000 0.479 529 T N -0.643 114.032 114.554 0.201 0.000 2.720 529 T HA -0.225 4.150 4.350 0.042 0.000 0.268 529 T C 1.945 176.674 174.700 0.049 0.000 1.037 529 T CA 1.749 63.939 62.100 0.149 0.000 1.144 529 T CB -0.548 68.453 68.868 0.222 0.000 0.864 529 T HN 0.417 nan 8.240 nan 0.000 0.444 530 H N 0.474 119.569 119.070 0.041 0.000 2.321 530 H HA 0.030 4.612 4.556 0.043 0.000 0.300 530 H C 2.458 177.758 175.328 -0.047 0.000 1.087 530 H CA 1.485 57.541 56.048 0.015 0.000 1.319 530 H CB -0.222 29.559 29.762 0.032 0.000 1.379 530 H HN 0.361 nan 8.280 nan 0.000 0.501 531 M N 0.004 119.618 119.600 0.024 0.000 2.065 531 M HA -0.191 4.314 4.480 0.042 0.000 0.259 531 M C 2.393 178.652 176.300 -0.068 0.000 1.069 531 M CA 1.370 56.597 55.300 -0.123 0.000 1.110 531 M CB -0.156 32.280 32.600 -0.274 0.000 1.328 531 M HN 0.148 nan 8.290 nan 0.000 0.405 532 I N 0.514 120.932 120.570 -0.254 0.000 2.208 532 I HA -0.234 3.961 4.170 0.042 0.000 0.245 532 I C 2.715 178.706 176.117 -0.211 0.000 1.097 532 I CA 1.672 62.765 61.300 -0.345 0.000 1.363 532 I CB -1.737 35.855 38.000 -0.680 0.000 1.051 532 I HN 0.264 nan 8.210 nan 0.000 0.413 533 A N 0.106 122.841 122.820 -0.142 0.000 1.902 533 A HA -0.266 4.080 4.320 0.042 0.000 0.217 533 A C 2.368 179.920 177.584 -0.052 0.000 1.181 533 A CA 1.827 53.806 52.037 -0.096 0.000 0.623 533 A CB -0.721 18.227 19.000 -0.087 0.000 0.818 533 A HN 0.539 nan 8.150 nan 0.000 0.443 534 Q N 0.085 119.887 119.800 0.002 0.000 2.119 534 Q HA -0.110 4.256 4.340 0.042 0.000 0.201 534 Q C 1.808 177.821 176.000 0.022 0.000 0.972 534 Q CA 2.019 57.846 55.803 0.039 0.000 0.847 534 Q CB -0.260 28.553 28.738 0.124 0.000 0.903 534 Q HN 0.665 nan 8.270 nan 0.000 0.433 535 V N -2.582 117.351 119.914 0.032 0.000 3.380 535 V HA -0.012 4.133 4.120 0.042 0.000 0.268 535 V C 1.317 177.384 176.094 -0.044 0.000 1.168 535 V CA 0.743 63.044 62.300 0.001 0.000 1.156 535 V CB -0.220 31.624 31.823 0.036 0.000 0.785 535 V HN 0.395 nan 8.190 nan 0.000 0.487 536 C N 1.008 120.269 119.300 -0.065 0.000 3.000 536 C HA 0.418 4.903 4.460 0.042 0.000 0.286 536 C C 1.025 175.974 174.990 -0.068 0.000 1.343 536 C CA -0.594 58.374 59.018 -0.083 0.000 1.742 536 C CB -1.956 25.710 27.740 -0.123 0.000 2.200 536 C HN 0.754 nan 8.230 nan 0.000 0.621 537 N N 1.595 120.263 118.700 -0.053 0.000 2.714 537 N HA -0.149 4.617 4.740 0.042 0.000 0.252 537 N C -0.699 174.779 175.510 -0.053 0.000 1.014 537 N CA 0.927 53.950 53.050 -0.047 0.000 0.735 537 N CB -0.937 37.523 38.487 -0.046 0.000 0.924 537 N HN 0.574 nan 8.380 nan 0.000 0.540 538 L N -0.140 121.049 121.223 -0.056 0.000 2.309 538 L HA 0.425 4.790 4.340 0.042 0.000 0.261 538 L C 0.350 177.189 176.870 -0.053 0.000 1.021 538 L CA -0.912 53.893 54.840 -0.060 0.000 0.823 538 L CB 1.611 43.630 42.059 -0.067 0.000 1.366 538 L HN -0.118 nan 8.230 nan 0.000 0.423 539 Q N 2.242 122.012 119.800 -0.050 0.000 2.230 539 Q HA 0.394 4.759 4.340 0.042 0.000 0.253 539 Q C -2.385 173.575 176.000 -0.067 0.000 0.919 539 Q CA -1.960 53.811 55.803 -0.053 0.000 0.908 539 Q CB 1.618 30.334 28.738 -0.037 0.000 1.245 539 Q HN 0.231 nan 8.270 nan 0.000 0.437 540 P HA 0.114 nan 4.420 nan 0.000 0.271 540 P C -0.819 176.438 177.300 -0.071 0.000 1.216 540 P CA 0.203 63.209 63.100 -0.156 0.000 0.776 540 P CB 1.318 32.740 31.700 -0.464 0.000 0.881 541 A N 3.989 126.815 122.820 0.009 0.000 2.284 541 A HA 0.217 4.562 4.320 0.042 0.000 0.219 541 A C 0.536 178.156 177.584 0.061 0.000 2.353 541 A CA 0.404 52.468 52.037 0.046 0.000 1.164 541 A CB -0.164 18.899 19.000 0.106 0.000 1.293 541 A HN 0.596 nan 8.150 nan 0.000 0.586 542 Q N -1.225 118.640 119.800 0.109 0.000 2.345 542 Q HA 0.566 4.932 4.340 0.042 0.000 0.268 542 Q C -1.951 174.180 176.000 0.218 0.000 1.054 542 Q CA -0.653 55.226 55.803 0.127 0.000 0.835 542 Q CB 2.631 31.409 28.738 0.066 0.000 1.339 542 Q HN 0.481 nan 8.270 nan 0.000 0.447 543 F N 3.025 123.049 119.950 0.122 0.000 2.427 543 F HA 0.531 5.084 4.527 0.042 0.000 0.348 543 F C -1.436 174.444 175.800 0.134 0.000 1.125 543 F CA -0.992 57.098 58.000 0.150 0.000 0.989 543 F CB 0.560 39.691 39.000 0.219 0.000 1.165 543 F HN 0.381 nan 8.300 nan 0.000 0.442 544 I N 6.508 126.745 120.570 -0.555 0.000 2.355 544 I HA 0.239 4.435 4.170 0.042 0.000 0.288 544 I C -0.683 174.997 176.117 -0.728 0.000 0.999 544 I CA -0.576 60.398 61.300 -0.543 0.000 1.163 544 I CB 1.322 39.163 38.000 -0.266 0.000 1.316 544 I HN 0.634 nan 8.210 nan 0.000 0.454 545 H N 5.858 124.487 119.070 -0.736 0.000 2.519 545 H HA 0.545 5.126 4.556 0.041 0.000 0.316 545 H C -1.224 173.951 175.328 -0.256 0.000 1.065 545 H CA -0.748 55.020 56.048 -0.467 0.000 1.264 545 H CB 1.348 30.969 29.762 -0.235 0.000 1.413 545 H HN 0.309 nan 8.280 nan 0.000 0.465 546 V N 7.714 127.647 119.914 0.032 0.000 2.357 546 V HA 0.189 4.334 4.120 0.042 0.000 0.284 546 V C -0.160 175.751 176.094 -0.305 0.000 1.018 546 V CA -0.695 61.510 62.300 -0.158 0.000 0.841 546 V CB 1.265 32.989 31.823 -0.165 0.000 0.991 546 V HN 0.621 nan 8.190 nan 0.000 0.437 547 L N 4.261 125.305 121.223 -0.299 0.000 2.289 547 L HA 0.633 4.998 4.340 0.042 0.000 0.285 547 L C 1.225 177.882 176.870 -0.356 0.000 1.049 547 L CA -0.142 54.524 54.840 -0.291 0.000 0.804 547 L CB 1.317 43.290 42.059 -0.143 0.000 1.195 547 L HN 0.720 nan 8.230 nan 0.000 0.428 548 G N 1.970 110.555 108.800 -0.358 0.000 2.568 548 G HA2 -0.096 3.889 3.960 0.042 0.000 0.212 548 G HA3 -0.096 3.889 3.960 0.042 0.000 0.212 548 G C 0.364 175.315 174.900 0.085 0.000 1.821 548 G CA -0.127 44.807 45.100 -0.277 0.000 0.904 548 G HN 0.605 nan 8.290 nan 0.000 0.566 549 N N 1.946 120.831 118.700 0.309 0.000 2.415 549 N HA 0.389 5.154 4.740 0.042 0.000 0.250 549 N C -0.528 175.136 175.510 0.257 0.000 1.127 549 N CA -0.128 53.149 53.050 0.378 0.000 0.945 549 N CB 0.751 39.415 38.487 0.296 0.000 1.196 549 N HN 0.308 nan 8.380 nan 0.000 0.499 550 A N 4.689 127.635 122.820 0.209 0.000 2.260 550 A HA 0.427 4.773 4.320 0.042 0.000 0.308 550 A C -0.456 177.172 177.584 0.072 0.000 1.254 550 A CA -0.560 51.524 52.037 0.077 0.000 0.874 550 A CB 0.372 19.511 19.000 0.232 0.000 1.153 550 A HN 0.864 nan 8.150 nan 0.000 0.527 551 H N -0.189 118.858 119.070 -0.039 0.000 2.961 551 H HA 0.720 5.301 4.556 0.041 0.000 0.371 551 H C -1.933 173.278 175.328 -0.194 0.000 1.190 551 H CA -1.080 54.891 56.048 -0.127 0.000 1.138 551 H CB 1.207 30.844 29.762 -0.208 0.000 1.816 551 H HN 0.310 nan 8.280 nan 0.000 0.551 552 V N 2.485 122.353 119.914 -0.077 0.000 2.487 552 V HA 0.164 4.309 4.120 0.042 0.000 0.298 552 V C -0.789 175.234 176.094 -0.118 0.000 1.028 552 V CA -0.730 61.519 62.300 -0.085 0.000 0.860 552 V CB 1.123 32.930 31.823 -0.027 0.000 0.991 552 V HN 0.583 nan 8.190 nan 0.000 0.427 553 Y N 2.951 123.213 120.300 -0.064 0.000 2.397 553 Y HA 0.119 4.696 4.550 0.044 0.000 0.335 553 Y C 1.587 177.417 175.900 -0.117 0.000 1.213 553 Y CA 0.048 58.037 58.100 -0.186 0.000 1.391 553 Y CB 0.401 38.533 38.460 -0.547 0.000 1.293 553 Y HN 0.630 nan 8.280 nan 0.000 0.557 554 N N 1.370 120.137 118.700 0.113 0.000 2.104 554 N HA -0.212 4.553 4.740 0.042 0.000 0.190 554 N C 0.605 176.175 175.510 0.099 0.000 1.024 554 N CA 1.755 54.855 53.050 0.083 0.000 0.853 554 N CB -0.266 38.259 38.487 0.064 0.000 1.008 554 N HN 0.660 nan 8.380 nan 0.000 0.424 555 N N -1.167 117.590 118.700 0.096 0.000 2.501 555 N HA 0.005 4.770 4.740 0.042 0.000 0.195 555 N C 0.365 176.048 175.510 0.289 0.000 1.213 555 N CA 0.425 53.561 53.050 0.144 0.000 0.864 555 N CB -0.085 38.469 38.487 0.112 0.000 0.999 555 N HN 0.515 nan 8.380 nan 0.000 0.454 556 H N -0.405 118.737 119.070 0.119 0.000 2.750 556 H HA 0.275 4.860 4.556 0.048 0.000 0.263 556 H C 1.510 176.891 175.328 0.087 0.000 0.964 556 H CA -0.250 55.866 56.048 0.112 0.000 1.205 556 H CB 0.579 30.435 29.762 0.157 0.000 1.454 556 H HN 0.155 nan 8.280 nan 0.000 0.503 557 I N 1.358 122.051 120.570 0.206 0.000 2.185 557 I HA -0.332 3.863 4.170 0.042 0.000 0.246 557 I C 1.765 177.959 176.117 0.128 0.000 1.088 557 I CA 1.377 62.762 61.300 0.142 0.000 1.347 557 I CB -0.148 37.919 38.000 0.110 0.000 1.041 557 I HN 0.294 nan 8.210 nan 0.000 0.415 558 D N 0.364 120.830 120.400 0.109 0.000 2.117 558 D HA -0.113 4.553 4.640 0.042 0.000 0.198 558 D C 2.395 178.740 176.300 0.075 0.000 0.982 558 D CA 1.302 55.350 54.000 0.081 0.000 0.828 558 D CB -0.070 40.767 40.800 0.062 0.000 0.967 558 D HN 0.231 nan 8.370 nan 0.000 0.464 559 S N 0.415 116.159 115.700 0.074 0.000 2.383 559 S HA -0.016 4.479 4.470 0.042 0.000 0.227 559 S C 2.220 176.849 174.600 0.047 0.000 1.026 559 S CA 0.345 58.571 58.200 0.043 0.000 0.981 559 S CB -0.058 63.147 63.200 0.008 0.000 0.818 559 S HN 0.229 nan 8.310 nan 0.000 0.472 560 L N 1.131 122.397 121.223 0.072 0.000 2.093 560 L HA -0.107 4.258 4.340 0.042 0.000 0.208 560 L C 2.445 179.357 176.870 0.070 0.000 1.085 560 L CA 1.149 56.020 54.840 0.052 0.000 0.755 560 L CB -0.429 41.659 42.059 0.047 0.000 0.904 560 L HN 0.247 nan 8.230 nan 0.000 0.435 561 K N 0.364 120.862 120.400 0.162 0.000 2.032 561 K HA -0.183 4.162 4.320 0.042 0.000 0.209 561 K C 2.068 178.780 176.600 0.186 0.000 1.048 561 K CA 1.475 57.955 56.287 0.322 0.000 0.927 561 K CB -0.243 32.398 32.500 0.236 0.000 0.712 561 K HN 0.236 nan 8.250 nan 0.000 0.441 562 I N 1.055 121.680 120.570 0.091 0.000 2.208 562 I HA -0.337 3.858 4.170 0.042 0.000 0.245 562 I C 2.781 178.900 176.117 0.004 0.000 1.097 562 I CA 1.345 62.671 61.300 0.042 0.000 1.363 562 I CB -0.257 37.756 38.000 0.021 0.000 1.051 562 I HN 0.326 nan 8.210 nan 0.000 0.413 563 Q N 0.493 120.288 119.800 -0.008 0.000 2.050 563 Q HA -0.227 4.138 4.340 0.042 0.000 0.202 563 Q C 2.292 178.243 176.000 -0.082 0.000 0.980 563 Q CA 1.454 57.223 55.803 -0.057 0.000 0.840 563 Q CB 0.021 28.744 28.738 -0.024 0.000 0.898 563 Q HN 0.316 nan 8.270 nan 0.000 0.424 564 L N 1.358 122.536 121.223 -0.075 0.000 2.187 564 L HA -0.183 4.183 4.340 0.042 0.000 0.213 564 L C 1.472 178.357 176.870 0.024 0.000 1.100 564 L CA 1.499 56.251 54.840 -0.148 0.000 0.765 564 L CB -0.423 41.390 42.059 -0.410 0.000 0.904 564 L HN 0.248 nan 8.230 nan 0.000 0.437 565 N N -0.474 118.262 118.700 0.060 0.000 2.383 565 N HA 0.053 4.818 4.740 0.042 0.000 0.192 565 N C 0.079 175.578 175.510 -0.017 0.000 1.141 565 N CA 0.146 53.247 53.050 0.085 0.000 0.851 565 N CB 0.335 38.885 38.487 0.104 0.000 0.976 565 N HN 0.339 nan 8.380 nan 0.000 0.465 566 R N 0.292 120.713 120.500 -0.132 0.000 2.540 566 R HA 0.486 4.851 4.340 0.042 0.000 0.287 566 R C -0.027 176.118 176.300 -0.258 0.000 0.980 566 R CA -0.552 55.344 56.100 -0.340 0.000 0.966 566 R CB 1.862 31.683 30.300 -0.799 0.000 1.106 566 R HN -0.048 nan 8.270 nan 0.000 0.480 567 I N 3.891 124.348 120.570 -0.189 0.000 2.342 567 I HA 0.240 4.435 4.170 0.042 0.000 0.291 567 I C -2.018 173.941 176.117 -0.265 0.000 1.010 567 I CA -2.365 58.848 61.300 -0.144 0.000 1.308 567 I CB 1.477 39.423 38.000 -0.090 0.000 1.400 567 I HN 0.229 nan 8.210 nan 0.000 0.488 568 P HA 0.051 nan 4.420 nan 0.000 0.269 568 P C -1.220 175.798 177.300 -0.469 0.000 1.209 568 P CA 0.227 62.980 63.100 -0.578 0.000 0.776 568 P CB 0.318 31.282 31.700 -1.226 0.000 0.876 569 Y N 2.464 122.671 120.300 -0.156 0.000 2.432 569 Y HA 0.371 4.944 4.550 0.040 0.000 0.322 569 Y C -1.562 174.355 175.900 0.029 0.000 1.246 569 Y CA -2.388 55.679 58.100 -0.054 0.000 1.268 569 Y CB -0.001 38.415 38.460 -0.073 0.000 1.276 569 Y HN 0.322 nan 8.280 nan 0.000 0.499 570 P HA -0.001 nan 4.420 nan 0.000 0.268 570 P C -0.720 176.703 177.300 0.205 0.000 1.205 570 P CA 0.105 63.292 63.100 0.146 0.000 0.771 570 P CB 0.374 32.151 31.700 0.129 0.000 0.858 571 F N 3.909 123.970 119.950 0.185 0.000 2.539 571 F HA 0.145 4.696 4.527 0.040 0.000 0.340 571 F C -0.833 175.115 175.800 0.246 0.000 1.185 571 F CA -1.304 56.818 58.000 0.203 0.000 1.333 571 F CB -1.009 38.049 39.000 0.096 0.000 1.152 571 F HN 0.334 nan 8.300 nan 0.000 0.602 572 P HA 0.325 nan 4.420 nan 0.000 0.306 572 P C -0.887 176.618 177.300 0.341 0.000 1.309 572 P CA -0.293 63.033 63.100 0.376 0.000 0.759 572 P CB 1.228 33.152 31.700 0.374 0.000 1.314 573 T N -2.970 111.716 114.554 0.219 0.000 2.916 573 T HA 0.634 5.009 4.350 0.042 0.000 0.292 573 T C -0.825 173.864 174.700 -0.019 0.000 1.064 573 T CA -0.799 61.402 62.100 0.169 0.000 1.011 573 T CB 1.108 70.058 68.868 0.136 0.000 1.152 573 T HN 0.337 nan 8.240 nan 0.000 0.510 574 L N 0.658 121.801 121.223 -0.134 0.000 2.341 574 L HA 0.731 5.097 4.340 0.042 0.000 0.278 574 L C -0.564 176.169 176.870 -0.228 0.000 1.005 574 L CA -0.551 54.057 54.840 -0.386 0.000 0.818 574 L CB 1.570 43.120 42.059 -0.849 0.000 1.259 574 L HN 0.875 nan 8.230 nan 0.000 0.418 575 K N 5.791 126.087 120.400 -0.173 0.000 2.323 575 K HA 0.565 4.910 4.320 0.042 0.000 0.259 575 K C -1.576 174.945 176.600 -0.132 0.000 0.947 575 K CA -0.607 55.619 56.287 -0.101 0.000 0.819 575 K CB 1.104 33.574 32.500 -0.051 0.000 1.109 575 K HN 0.728 nan 8.250 nan 0.000 0.429 576 L N 2.523 123.675 121.223 -0.118 0.000 2.352 576 L HA 0.305 4.670 4.340 0.042 0.000 0.269 576 L C 0.407 177.225 176.870 -0.088 0.000 1.034 576 L CA -1.155 53.586 54.840 -0.164 0.000 0.806 576 L CB 1.184 43.180 42.059 -0.105 0.000 1.244 576 L HN 0.665 nan 8.230 nan 0.000 0.447 577 N N 3.489 122.129 118.700 -0.100 0.000 2.438 577 N HA 0.031 4.796 4.740 0.042 0.000 0.267 577 N C -1.608 173.860 175.510 -0.069 0.000 1.222 577 N CA -1.427 51.577 53.050 -0.077 0.000 0.930 577 N CB 1.009 39.440 38.487 -0.093 0.000 1.083 577 N HN 0.327 nan 8.380 nan 0.000 0.476 578 P HA -0.090 nan 4.420 nan 0.000 0.225 578 P C 0.163 177.420 177.300 -0.071 0.000 1.148 578 P CA 0.880 63.953 63.100 -0.044 0.000 0.779 578 P CB 0.502 32.184 31.700 -0.029 0.000 0.780 579 D N -0.076 120.270 120.400 -0.091 0.000 2.224 579 D HA -0.027 4.638 4.640 0.042 0.000 0.205 579 D C 0.960 177.163 176.300 -0.160 0.000 0.965 579 D CA 0.590 54.528 54.000 -0.104 0.000 0.852 579 D CB -0.078 40.668 40.800 -0.090 0.000 0.947 579 D HN 0.166 nan 8.370 nan 0.000 0.494 580 I N 1.775 122.193 120.570 -0.254 0.000 2.505 580 I HA -0.027 4.169 4.170 0.042 0.000 0.287 580 I C 1.315 177.232 176.117 -0.334 0.000 1.104 580 I CA 0.349 61.388 61.300 -0.436 0.000 1.387 580 I CB 0.571 37.978 38.000 -0.987 0.000 1.404 580 I HN -0.265 nan 8.210 nan 0.000 0.528 581 K N 4.129 124.386 120.400 -0.238 0.000 2.447 581 K HA 0.215 4.560 4.320 0.042 0.000 0.205 581 K C -0.134 176.405 176.600 -0.102 0.000 1.059 581 K CA -0.168 56.038 56.287 -0.135 0.000 1.065 581 K CB 0.287 32.732 32.500 -0.092 0.000 0.885 581 K HN 0.469 nan 8.250 nan 0.000 0.545 582 N N 0.671 119.287 118.700 -0.141 0.000 2.296 582 N HA 0.180 4.946 4.740 0.042 0.000 0.294 582 N C 0.531 176.049 175.510 0.013 0.000 1.033 582 N CA -0.331 52.687 53.050 -0.053 0.000 0.839 582 N CB 1.312 39.771 38.487 -0.046 0.000 1.395 582 N HN -0.205 nan 8.380 nan 0.000 0.479 583 I N 2.163 122.812 120.570 0.132 0.000 2.502 583 I HA -0.173 4.022 4.170 0.042 0.000 0.258 583 I C 1.107 177.434 176.117 0.351 0.000 1.172 583 I CA 1.763 63.247 61.300 0.306 0.000 1.430 583 I CB 0.046 38.170 38.000 0.208 0.000 1.086 583 I HN 0.677 nan 8.210 nan 0.000 0.440 584 E N -0.574 119.746 120.200 0.199 0.000 2.474 584 E HA -0.042 4.333 4.350 0.042 0.000 0.194 584 E C 0.740 177.424 176.600 0.139 0.000 1.041 584 E CA 0.240 56.752 56.400 0.186 0.000 0.874 584 E CB 0.084 29.862 29.700 0.130 0.000 0.914 584 E HN 0.505 nan 8.360 nan 0.000 0.498 585 D N 0.026 120.451 120.400 0.042 0.000 2.339 585 D HA 0.028 4.694 4.640 0.042 0.000 0.217 585 D C -0.077 176.184 176.300 -0.064 0.000 1.050 585 D CA 0.156 54.128 54.000 -0.046 0.000 0.856 585 D CB 0.086 40.799 40.800 -0.145 0.000 0.922 585 D HN 0.019 nan 8.370 nan 0.000 0.518 586 F N 1.651 121.661 119.950 0.101 0.000 2.506 586 F HA 0.173 4.726 4.527 0.043 0.000 0.351 586 F C 1.566 177.479 175.800 0.188 0.000 1.136 586 F CA 0.010 58.094 58.000 0.141 0.000 1.298 586 F CB 0.778 39.930 39.000 0.253 0.000 1.145 586 F HN -0.265 nan 8.300 nan 0.000 0.593 587 T N 0.262 115.067 114.554 0.418 0.000 2.883 587 T HA 0.336 4.712 4.350 0.042 0.000 0.296 587 T C 0.591 175.515 174.700 0.374 0.000 1.117 587 T CA -0.772 61.506 62.100 0.296 0.000 1.006 587 T CB 1.271 70.237 68.868 0.162 0.000 1.191 587 T HN 0.442 nan 8.240 nan 0.000 0.508 588 I N 2.031 122.733 120.570 0.221 0.000 2.236 588 I HA -0.188 4.007 4.170 0.042 0.000 0.249 588 I C 2.423 178.689 176.117 0.249 0.000 1.102 588 I CA 2.644 64.047 61.300 0.172 0.000 1.365 588 I CB -0.541 37.484 38.000 0.041 0.000 1.051 588 I HN 0.878 nan 8.210 nan 0.000 0.420 589 S N -0.928 114.880 115.700 0.181 0.000 2.515 589 S HA -0.086 4.409 4.470 0.042 0.000 0.231 589 S C 1.449 176.130 174.600 0.136 0.000 0.987 589 S CA 0.867 59.146 58.200 0.132 0.000 0.936 589 S CB -0.607 62.638 63.200 0.075 0.000 0.766 589 S HN 0.500 nan 8.310 nan 0.000 0.528 590 D N 0.595 121.106 120.400 0.186 0.000 2.349 590 D HA 0.202 4.867 4.640 0.042 0.000 0.224 590 D C -0.715 175.471 176.300 -0.190 0.000 1.029 590 D CA 0.310 54.311 54.000 0.003 0.000 0.879 590 D CB -0.073 40.715 40.800 -0.019 0.000 0.906 590 D HN 0.414 nan 8.370 nan 0.000 0.528 591 F N 0.332 120.290 119.950 0.013 0.000 2.458 591 F HA 0.373 4.926 4.527 0.044 0.000 0.336 591 F C 0.463 176.212 175.800 -0.085 0.000 1.114 591 F CA -0.589 57.373 58.000 -0.063 0.000 0.987 591 F CB 1.989 40.925 39.000 -0.106 0.000 1.130 591 F HN -0.454 nan 8.300 nan 0.000 0.458 592 T N 4.646 119.210 114.554 0.018 0.000 3.011 592 T HA 0.465 4.840 4.350 0.042 0.000 0.303 592 T C -0.763 173.881 174.700 -0.094 0.000 0.997 592 T CA -0.479 61.608 62.100 -0.021 0.000 1.007 592 T CB 1.237 70.095 68.868 -0.017 0.000 1.017 592 T HN 0.168 nan 8.240 nan 0.000 0.443 593 I N 3.529 124.044 120.570 -0.092 0.000 2.331 593 I HA 0.343 4.538 4.170 0.042 0.000 0.292 593 I C 0.354 176.465 176.117 -0.010 0.000 0.998 593 I CA -0.455 60.767 61.300 -0.131 0.000 1.267 593 I CB 1.199 39.105 38.000 -0.157 0.000 1.386 593 I HN 0.634 nan 8.210 nan 0.000 0.476 594 Q N 5.401 125.211 119.800 0.016 0.000 2.312 594 Q HA 0.401 4.767 4.340 0.042 0.000 0.263 594 Q C -0.204 175.872 176.000 0.126 0.000 0.995 594 Q CA -0.704 55.140 55.803 0.068 0.000 0.853 594 Q CB 1.640 30.406 28.738 0.047 0.000 1.300 594 Q HN 0.455 nan 8.270 nan 0.000 0.448 595 N N 1.356 120.131 118.700 0.124 0.000 2.740 595 N HA -0.232 4.534 4.740 0.042 0.000 0.248 595 N C -1.403 174.231 175.510 0.207 0.000 1.062 595 N CA 0.658 53.784 53.050 0.127 0.000 0.704 595 N CB -0.884 37.669 38.487 0.110 0.000 0.968 595 N HN 0.565 nan 8.380 nan 0.000 0.547 596 Y N 1.090 121.437 120.300 0.079 0.000 2.539 596 Y HA 0.351 4.924 4.550 0.038 0.000 0.352 596 Y C -0.185 175.748 175.900 0.055 0.000 1.004 596 Y CA -0.559 57.615 58.100 0.124 0.000 1.278 596 Y CB 0.493 39.050 38.460 0.162 0.000 1.136 596 Y HN -0.015 nan 8.280 nan 0.000 0.528 597 V N 8.422 128.244 119.914 -0.153 0.000 2.370 597 V HA 0.374 4.519 4.120 0.042 0.000 0.283 597 V C -0.664 175.070 176.094 -0.599 0.000 1.023 597 V CA -0.442 61.543 62.300 -0.526 0.000 0.857 597 V CB 0.836 32.352 31.823 -0.511 0.000 0.985 597 V HN 0.881 nan 8.190 nan 0.000 0.443 598 H N 1.353 120.014 119.070 -0.681 0.000 3.008 598 H HA 0.622 5.203 4.556 0.042 0.000 0.354 598 H C -0.636 174.579 175.328 -0.187 0.000 1.252 598 H CA -0.947 54.891 56.048 -0.350 0.000 1.117 598 H CB 0.964 30.387 29.762 -0.566 0.000 1.857 598 H HN 0.550 nan 8.280 nan 0.000 0.547 599 H N 0.124 119.360 119.070 0.277 0.000 2.581 599 H HA 0.110 4.689 4.556 0.039 0.000 0.369 599 H C 0.162 175.622 175.328 0.220 0.000 1.351 599 H CA 0.118 56.293 56.048 0.212 0.000 1.434 599 H CB 1.030 30.876 29.762 0.139 0.000 1.558 599 H HN 0.852 nan 8.280 nan 0.000 0.608 600 E N 0.908 121.256 120.200 0.247 0.000 2.409 600 E HA 0.093 4.468 4.350 0.042 0.000 0.257 600 E C -0.331 176.329 176.600 0.100 0.000 1.150 600 E CA -0.870 55.629 56.400 0.164 0.000 0.942 600 E CB 0.637 30.398 29.700 0.103 0.000 0.979 600 E HN 0.450 nan 8.360 nan 0.000 0.447 601 K N 1.236 121.652 120.400 0.027 0.000 2.380 601 K HA 0.228 4.574 4.320 0.042 0.000 0.267 601 K C -0.502 176.095 176.600 -0.005 0.000 0.990 601 K CA -0.040 56.225 56.287 -0.037 0.000 0.946 601 K CB 0.422 32.883 32.500 -0.065 0.000 0.937 601 K HN 0.484 nan 8.250 nan 0.000 0.491 602 I N 1.441 121.997 120.570 -0.024 0.000 2.545 602 I HA 0.115 4.310 4.170 0.042 0.000 0.292 602 I C -0.723 175.380 176.117 -0.023 0.000 1.040 602 I CA -1.100 60.192 61.300 -0.015 0.000 1.068 602 I CB 2.353 40.341 38.000 -0.020 0.000 1.251 602 I HN 0.631 nan 8.210 nan 0.000 0.424 603 S N 6.359 122.051 115.700 -0.013 0.000 2.400 603 S HA 0.209 4.704 4.470 0.042 0.000 0.295 603 S C 1.226 175.795 174.600 -0.052 0.000 1.113 603 S CA -0.702 57.488 58.200 -0.018 0.000 1.064 603 S CB 0.786 63.989 63.200 0.005 0.000 0.990 603 S HN 0.485 nan 8.310 nan 0.000 0.502 604 M N 1.482 121.005 119.600 -0.127 0.000 2.149 604 M HA -0.049 4.456 4.480 0.042 0.000 0.261 604 M C 1.009 177.200 176.300 -0.182 0.000 1.064 604 M CA 1.132 56.256 55.300 -0.294 0.000 1.102 604 M CB -0.870 31.321 32.600 -0.682 0.000 1.369 604 M HN 0.471 nan 8.290 nan 0.000 0.408 605 D N 1.763 122.123 120.400 -0.066 0.000 2.483 605 D HA 0.147 4.812 4.640 0.042 0.000 0.220 605 D C 1.175 177.503 176.300 0.047 0.000 1.173 605 D CA -0.126 53.915 54.000 0.069 0.000 0.964 605 D CB 0.503 41.348 40.800 0.076 0.000 1.046 605 D HN 0.333 nan 8.370 nan 0.000 0.517 606 M N 1.100 120.736 119.600 0.059 0.000 2.610 606 M HA -0.065 4.440 4.480 0.042 0.000 0.257 606 M C 0.803 177.125 176.300 0.037 0.000 1.070 606 M CA 0.727 56.053 55.300 0.044 0.000 1.047 606 M CB -0.333 32.299 32.600 0.053 0.000 1.386 606 M HN 0.114 nan 8.290 nan 0.000 0.493 607 A N 0.653 123.496 122.820 0.038 0.000 2.252 607 A HA 0.917 5.263 4.320 0.042 0.000 0.305 607 A C 0.074 177.672 177.584 0.023 0.000 1.097 607 A CA -0.052 52.003 52.037 0.029 0.000 0.849 607 A CB 0.638 19.655 19.000 0.029 0.000 1.142 607 A HN 0.644 nan 8.150 nan 0.000 0.499 608 A N 0.000 122.832 122.820 0.020 0.000 2.254 608 A HA 0.000 4.345 4.320 0.042 0.000 0.244 608 A CA 0.000 52.047 52.037 0.017 0.000 0.836 608 A CB 0.000 19.010 19.000 0.017 0.000 0.831 608 A HN 0.000 nan 8.150 nan 0.000 0.486