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 3ckd_1_A DATA FIRST_RESID 284 DATA SEQUENCE SLADAVTAWF PENKQXXXSQ IWHAFEHEEH ANTFSAFLDR LSDTXXXXXX DATA SEQUENCE XGFREQVAAW LEKLSASAEL RQQSFAVAAD ATESCEDRVA LTWNNLRKTL DATA SEQUENCE LVHQASEGLF DNDTGALLSL GREXFRLEIL EDIARDKVRT LHFVDEIEVY DATA SEQUENCE LAFQTXLAEK LQLXXXXXXX XXXGVSGVTA NDLRTAEAXV RSREENEFTD DATA SEQUENCE WFSLWGPWHA VLKRTEADRW AQAEEQKYEX LENEYSQRVA DRLKASGLSG DATA SEQUENCE DADAEREAGA QVXRETEQQI YRQLTDEVLA LR 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 284 S HA 0.000 nan 4.470 nan 0.000 0.327 284 S C 0.000 174.629 174.600 0.049 0.000 1.055 284 S CA 0.000 58.220 58.200 0.033 0.000 1.107 284 S CB 0.000 63.213 63.200 0.022 0.000 0.593 285 L N 2.226 123.493 121.223 0.074 0.000 2.262 285 L HA 0.651 4.990 4.340 -0.002 0.000 0.197 285 L C 2.325 179.285 176.870 0.151 0.000 1.073 285 L CA 1.877 56.794 54.840 0.128 0.000 0.800 285 L CB -0.797 41.386 42.059 0.206 0.000 0.987 285 L HN 0.174 nan 8.230 nan 0.000 0.470 286 A N -0.110 122.826 122.820 0.192 0.000 2.093 286 A HA -0.266 4.052 4.320 -0.002 0.000 0.222 286 A C 1.782 179.443 177.584 0.128 0.000 1.162 286 A CA 2.135 54.304 52.037 0.221 0.000 0.655 286 A CB -0.983 18.164 19.000 0.245 0.000 0.805 286 A HN 0.622 nan 8.150 nan 0.000 0.461 287 D N 0.001 120.458 120.400 0.096 0.000 2.077 287 D HA -0.023 4.615 4.640 -0.002 0.000 0.193 287 D C 2.333 178.660 176.300 0.045 0.000 0.989 287 D CA 1.878 55.914 54.000 0.060 0.000 0.831 287 D CB -0.640 40.187 40.800 0.045 0.000 0.979 287 D HN 0.394 nan 8.370 nan 0.000 0.449 288 A N 0.489 123.339 122.820 0.049 0.000 1.969 288 A HA -0.085 4.233 4.320 -0.002 0.000 0.218 288 A C 2.480 180.150 177.584 0.142 0.000 1.169 288 A CA 1.036 53.111 52.037 0.063 0.000 0.635 288 A CB -0.627 18.407 19.000 0.057 0.000 0.810 288 A HN 0.139 nan 8.150 nan 0.000 0.445 289 V N -1.035 118.903 119.914 0.041 0.000 2.295 289 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 289 V C 2.687 178.814 176.094 0.056 0.000 1.049 289 V CA 2.494 64.730 62.300 -0.108 0.000 1.024 289 V CB -1.093 30.368 31.823 -0.603 0.000 0.648 289 V HN 0.586 nan 8.190 nan 0.000 0.447 290 T N -0.402 114.181 114.554 0.049 0.000 2.985 290 T HA 0.030 4.378 4.350 -0.002 0.000 0.266 290 T C 1.748 176.547 174.700 0.164 0.000 1.076 290 T CA 1.004 63.174 62.100 0.117 0.000 1.135 290 T CB -0.256 68.639 68.868 0.045 0.000 0.890 290 T HN 0.516 nan 8.240 nan 0.000 0.480 291 A N -0.614 122.246 122.820 0.067 0.000 2.272 291 A HA -0.024 4.295 4.320 -0.002 0.000 0.213 291 A C 1.570 179.049 177.584 -0.175 0.000 1.183 291 A CA 0.771 52.763 52.037 -0.075 0.000 0.719 291 A CB -0.816 18.074 19.000 -0.184 0.000 0.771 291 A HN 0.770 nan 8.150 nan 0.000 0.484 292 W N -2.328 118.999 121.300 0.045 0.000 2.762 292 W HA 0.356 5.015 4.660 -0.002 0.000 0.265 292 W C 0.477 177.005 176.519 0.016 0.000 1.263 292 W CA -0.570 56.782 57.345 0.013 0.000 1.411 292 W CB -0.028 29.416 29.460 -0.026 0.000 1.065 292 W HN 0.145 nan 8.180 nan 0.000 0.609 293 F N 2.762 122.808 119.950 0.160 0.000 2.435 293 F HA 0.168 4.694 4.527 -0.002 0.000 0.316 293 F C -1.154 174.683 175.800 0.061 0.000 1.220 293 F CA -1.849 56.213 58.000 0.104 0.000 1.241 293 F CB -0.276 38.774 39.000 0.084 0.000 1.234 293 F HN -0.397 nan 8.300 nan 0.000 0.569 294 P HA 0.121 nan 4.420 nan 0.000 0.276 294 P C -0.323 177.054 177.300 0.129 0.000 1.261 294 P CA -0.261 62.922 63.100 0.138 0.000 0.800 294 P CB 0.715 32.483 31.700 0.113 0.000 1.066 295 E N 0.121 120.365 120.200 0.074 0.000 2.208 295 E HA -0.280 4.068 4.350 -0.002 0.000 0.202 295 E C 1.610 178.247 176.600 0.062 0.000 1.014 295 E CA 1.491 57.923 56.400 0.053 0.000 0.819 295 E CB -1.064 28.655 29.700 0.033 0.000 0.735 295 E HN 0.392 nan 8.360 nan 0.000 0.469 296 N N 1.123 119.870 118.700 0.080 0.000 2.006 296 N HA -0.165 4.573 4.740 -0.002 0.000 0.196 296 N C 1.199 176.765 175.510 0.093 0.000 1.070 296 N CA 1.512 54.612 53.050 0.084 0.000 0.859 296 N CB -0.149 38.396 38.487 0.097 0.000 1.060 296 N HN 0.075 nan 8.380 nan 0.000 0.424 297 K N 0.594 121.086 120.400 0.153 0.000 2.505 297 K HA 0.057 4.375 4.320 -0.002 0.000 0.192 297 K C 0.304 176.899 176.600 -0.008 0.000 1.025 297 K CA -0.118 56.233 56.287 0.106 0.000 1.086 297 K CB 0.124 32.762 32.500 0.229 0.000 0.840 297 K HN 0.423 nan 8.250 nan 0.000 0.514 303 Q N 2.091 121.919 119.800 0.048 0.000 2.226 303 Q HA 0.145 4.484 4.340 -0.002 0.000 0.204 303 Q C 1.504 177.470 176.000 -0.057 0.000 0.975 303 Q CA 1.875 57.676 55.803 -0.004 0.000 0.866 303 Q CB -0.882 27.831 28.738 -0.042 0.000 0.915 303 Q HN 0.638 nan 8.270 nan 0.000 0.440 304 I N -1.671 118.872 120.570 -0.045 0.000 2.546 304 I HA -0.079 4.089 4.170 -0.002 0.000 0.255 304 I C 1.241 177.112 176.117 -0.409 0.000 1.163 304 I CA 0.868 62.064 61.300 -0.173 0.000 1.457 304 I CB -0.163 37.829 38.000 -0.014 0.000 1.092 304 I HN 0.192 nan 8.210 nan 0.000 0.434 305 W N -0.779 120.437 121.300 -0.140 0.000 3.013 305 W HA 0.114 4.773 4.660 -0.003 0.000 0.280 305 W C 2.488 178.991 176.519 -0.026 0.000 1.249 305 W CA -0.003 57.317 57.345 -0.042 0.000 1.577 305 W CB -0.192 29.348 29.460 0.133 0.000 1.057 305 W HN 0.095 nan 8.180 nan 0.000 0.613 306 H N 0.304 119.414 119.070 0.066 0.000 2.456 306 H HA -0.094 4.460 4.556 -0.002 0.000 0.296 306 H C 1.955 177.223 175.328 -0.099 0.000 1.079 306 H CA 1.648 57.711 56.048 0.024 0.000 1.322 306 H CB -0.025 29.740 29.762 0.006 0.000 1.388 306 H HN 0.123 nan 8.280 nan 0.000 0.538 307 A N 0.081 122.769 122.820 -0.221 0.000 2.019 307 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 307 A C 1.436 178.722 177.584 -0.497 0.000 1.164 307 A CA 1.144 52.891 52.037 -0.483 0.000 0.644 307 A CB -0.619 17.845 19.000 -0.894 0.000 0.805 307 A HN 0.304 nan 8.150 nan 0.000 0.449 308 F N -1.141 118.743 119.950 -0.110 0.000 2.678 308 F HA 0.261 4.786 4.527 -0.002 0.000 0.305 308 F C 1.574 177.396 175.800 0.038 0.000 1.090 308 F CA -0.266 57.661 58.000 -0.123 0.000 1.272 308 F CB -0.305 38.474 39.000 -0.368 0.000 1.060 308 F HN 0.234 nan 8.300 nan 0.000 0.576 309 E N -0.367 119.916 120.200 0.138 0.000 2.396 309 E HA -0.216 4.132 4.350 -0.002 0.000 0.200 309 E C 0.912 177.503 176.600 -0.015 0.000 1.023 309 E CA 1.150 57.586 56.400 0.059 0.000 0.857 309 E CB -0.195 29.412 29.700 -0.157 0.000 0.775 309 E HN 0.497 nan 8.360 nan 0.000 0.525 310 H N -0.870 118.257 119.070 0.096 0.000 2.672 310 H HA 0.219 4.774 4.556 -0.002 0.000 0.277 310 H C -0.457 174.923 175.328 0.086 0.000 1.074 310 H CA -0.301 55.794 56.048 0.077 0.000 1.173 310 H CB 0.568 30.355 29.762 0.042 0.000 1.558 310 H HN 0.035 nan 8.280 nan 0.000 0.539 311 E N 1.497 121.821 120.200 0.207 0.000 2.373 311 E HA -0.036 4.313 4.350 -0.002 0.000 0.267 311 E C 0.020 176.724 176.600 0.173 0.000 1.032 311 E CA -0.152 56.336 56.400 0.147 0.000 0.889 311 E CB 0.970 30.710 29.700 0.066 0.000 0.984 311 E HN 0.367 nan 8.360 nan 0.000 0.425 312 E N 2.578 122.814 120.200 0.059 0.000 2.498 312 E HA -0.167 4.181 4.350 -0.002 0.000 0.252 312 E C -0.675 175.930 176.600 0.008 0.000 1.025 312 E CA 0.393 56.739 56.400 -0.090 0.000 0.938 312 E CB 0.004 29.543 29.700 -0.268 0.000 0.947 312 E HN 0.553 nan 8.360 nan 0.000 0.478 313 H N 0.687 119.848 119.070 0.152 0.000 3.178 313 H HA -0.139 4.415 4.556 -0.002 0.000 0.211 313 H C 0.535 175.796 175.328 -0.112 0.000 1.147 313 H CA 0.697 56.789 56.048 0.074 0.000 1.119 313 H CB -1.796 28.039 29.762 0.122 0.000 1.164 313 H HN 0.512 nan 8.280 nan 0.000 0.308 314 A N 1.149 124.006 122.820 0.061 0.000 1.970 314 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 314 A C 2.266 179.853 177.584 0.005 0.000 1.170 314 A CA 1.056 53.064 52.037 -0.048 0.000 0.645 314 A CB -0.167 18.942 19.000 0.182 0.000 0.816 314 A HN 0.652 nan 8.150 nan 0.000 0.447 315 N N 0.583 119.303 118.700 0.033 0.000 2.058 315 N HA -0.241 4.497 4.740 -0.002 0.000 0.200 315 N C 1.444 176.980 175.510 0.043 0.000 1.033 315 N CA 2.503 55.576 53.050 0.038 0.000 0.880 315 N CB -1.263 37.257 38.487 0.055 0.000 1.069 315 N HN 0.341 nan 8.380 nan 0.000 0.461 316 T N 0.039 114.626 114.554 0.054 0.000 2.896 316 T HA 0.012 4.361 4.350 -0.002 0.000 0.263 316 T C 1.525 176.261 174.700 0.059 0.000 1.050 316 T CA 0.474 62.606 62.100 0.053 0.000 1.140 316 T CB -0.403 68.491 68.868 0.043 0.000 0.877 316 T HN 0.231 nan 8.240 nan 0.000 0.457 317 F N 2.870 122.698 119.950 -0.204 0.000 2.146 317 F HA -0.145 4.380 4.527 -0.003 0.000 0.298 317 F C 2.557 178.334 175.800 -0.039 0.000 1.096 317 F CA 1.373 59.234 58.000 -0.232 0.000 1.275 317 F CB -0.445 38.074 39.000 -0.802 0.000 1.008 317 F HN 0.171 nan 8.300 nan 0.000 0.480 318 S N 0.932 116.646 115.700 0.024 0.000 2.353 318 S HA -0.262 4.206 4.470 -0.002 0.000 0.222 318 S C 2.369 176.951 174.600 -0.029 0.000 1.035 318 S CA 1.107 59.308 58.200 0.002 0.000 1.025 318 S CB -1.549 61.681 63.200 0.051 0.000 0.902 318 S HN 0.456 nan 8.310 nan 0.000 0.440 319 A N 1.723 124.546 122.820 0.007 0.000 1.892 319 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 319 A C 1.987 179.568 177.584 -0.005 0.000 1.188 319 A CA 1.886 53.930 52.037 0.010 0.000 0.631 319 A CB -1.320 17.701 19.000 0.035 0.000 0.822 319 A HN 0.555 nan 8.150 nan 0.000 0.447 320 F N 0.612 120.487 119.950 -0.124 0.000 2.065 320 F HA -0.234 4.292 4.527 -0.003 0.000 0.298 320 F C 1.961 177.663 175.800 -0.164 0.000 1.112 320 F CA 2.072 59.986 58.000 -0.144 0.000 1.212 320 F CB -0.426 38.466 39.000 -0.180 0.000 0.975 320 F HN 0.184 nan 8.300 nan 0.000 0.476 321 L N 0.076 121.155 121.223 -0.239 0.000 1.956 321 L HA -0.310 4.029 4.340 -0.002 0.000 0.216 321 L C 2.322 179.168 176.870 -0.040 0.000 1.073 321 L CA 1.779 56.511 54.840 -0.179 0.000 0.762 321 L CB -1.130 40.878 42.059 -0.084 0.000 0.889 321 L HN 0.095 nan 8.230 nan 0.000 0.433 322 D N -0.373 120.012 120.400 -0.026 0.000 2.242 322 D HA -0.278 4.360 4.640 -0.002 0.000 0.190 322 D C 2.246 178.504 176.300 -0.070 0.000 1.012 322 D CA 1.668 55.650 54.000 -0.029 0.000 0.875 322 D CB -0.195 40.584 40.800 -0.036 0.000 0.922 322 D HN 0.124 nan 8.370 nan 0.000 0.448 323 R N 0.025 120.437 120.500 -0.148 0.000 2.090 323 R HA -0.011 4.328 4.340 -0.002 0.000 0.228 323 R C 2.188 178.369 176.300 -0.198 0.000 1.110 323 R CA 0.611 56.608 56.100 -0.172 0.000 0.973 323 R CB -0.770 29.408 30.300 -0.203 0.000 0.869 323 R HN 0.184 nan 8.270 nan 0.000 0.440 324 L N 0.342 121.381 121.223 -0.306 0.000 2.017 324 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 324 L C 2.158 179.089 176.870 0.102 0.000 1.073 324 L CA 2.332 57.031 54.840 -0.235 0.000 0.745 324 L CB -0.712 41.070 42.059 -0.461 0.000 0.894 324 L HN 0.405 nan 8.230 nan 0.000 0.432 325 S N -1.893 113.976 115.700 0.282 0.000 2.383 325 S HA -0.164 4.304 4.470 -0.002 0.000 0.227 325 S C 1.499 176.058 174.600 -0.069 0.000 1.026 325 S CA 1.070 59.284 58.200 0.023 0.000 0.981 325 S CB -0.773 62.161 63.200 -0.444 0.000 0.818 325 S HN 0.465 nan 8.310 nan 0.000 0.472 326 D N 2.715 123.076 120.400 -0.065 0.000 2.370 326 D HA 0.134 4.773 4.640 -0.002 0.000 0.256 326 D C 0.511 176.779 176.300 -0.054 0.000 1.197 326 D CA 0.662 54.620 54.000 -0.071 0.000 0.922 326 D CB -0.195 40.565 40.800 -0.067 0.000 0.911 326 D HN 0.717 nan 8.370 nan 0.000 0.517 336 F N 2.146 122.161 119.950 0.108 0.000 2.075 336 F HA 0.175 4.701 4.527 -0.003 0.000 0.297 336 F C 2.766 178.684 175.800 0.197 0.000 1.113 336 F CA 2.317 60.403 58.000 0.143 0.000 1.218 336 F CB -0.268 38.818 39.000 0.143 0.000 0.984 336 F HN 0.190 nan 8.300 nan 0.000 0.472 337 R N 0.324 121.023 120.500 0.331 0.000 2.134 337 R HA -0.231 4.108 4.340 -0.002 0.000 0.248 337 R C 2.159 178.563 176.300 0.174 0.000 1.143 337 R CA 2.259 58.570 56.100 0.351 0.000 0.957 337 R CB -0.348 30.088 30.300 0.227 0.000 0.867 337 R HN 0.356 nan 8.270 nan 0.000 0.441 338 E N 0.175 120.424 120.200 0.083 0.000 2.106 338 E HA -0.206 4.142 4.350 -0.002 0.000 0.192 338 E C 1.997 178.580 176.600 -0.028 0.000 0.984 338 E CA 1.119 57.520 56.400 0.002 0.000 0.806 338 E CB -0.271 29.438 29.700 0.014 0.000 0.750 338 E HN 0.590 nan 8.360 nan 0.000 0.458 339 Q N 0.595 120.387 119.800 -0.013 0.000 2.123 339 Q HA -0.041 4.298 4.340 -0.002 0.000 0.199 339 Q C 2.395 178.377 176.000 -0.030 0.000 0.966 339 Q CA 0.895 56.692 55.803 -0.010 0.000 0.845 339 Q CB 0.098 28.846 28.738 0.017 0.000 0.907 339 Q HN 0.099 nan 8.270 nan 0.000 0.439 340 V N 0.884 120.689 119.914 -0.181 0.000 2.490 340 V HA -0.259 3.860 4.120 -0.002 0.000 0.250 340 V C 2.215 178.304 176.094 -0.008 0.000 1.061 340 V CA 1.756 63.950 62.300 -0.176 0.000 1.064 340 V CB -0.811 30.596 31.823 -0.692 0.000 0.670 340 V HN 0.359 nan 8.190 nan 0.000 0.461 341 A N 0.043 122.820 122.820 -0.071 0.000 1.898 341 A HA -0.064 4.254 4.320 -0.002 0.000 0.216 341 A C 2.453 179.964 177.584 -0.120 0.000 1.181 341 A CA 1.859 53.782 52.037 -0.191 0.000 0.620 341 A CB -0.742 17.977 19.000 -0.467 0.000 0.819 341 A HN 0.546 nan 8.150 nan 0.000 0.442 342 A N -1.111 121.690 122.820 -0.032 0.000 1.908 342 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 342 A C 1.962 179.647 177.584 0.168 0.000 1.181 342 A CA 1.791 53.863 52.037 0.059 0.000 0.627 342 A CB -1.010 18.034 19.000 0.074 0.000 0.818 342 A HN 0.922 nan 8.150 nan 0.000 0.445 343 W N 0.825 122.133 121.300 0.014 0.000 2.317 343 W HA -0.203 4.456 4.660 -0.002 0.000 0.318 343 W C 1.652 178.236 176.519 0.109 0.000 1.227 343 W CA 1.994 59.378 57.345 0.065 0.000 1.269 343 W CB -0.757 28.743 29.460 0.066 0.000 1.155 343 W HN 0.241 nan 8.180 nan 0.000 0.484 344 L N 0.619 121.745 121.223 -0.162 0.000 2.265 344 L HA -0.170 4.168 4.340 -0.002 0.000 0.215 344 L C 2.365 179.294 176.870 0.099 0.000 1.117 344 L CA 1.678 56.375 54.840 -0.239 0.000 0.782 344 L CB -0.861 41.092 42.059 -0.177 0.000 0.914 344 L HN 0.054 nan 8.230 nan 0.000 0.441 345 E N 0.911 121.204 120.200 0.155 0.000 2.047 345 E HA -0.196 4.153 4.350 -0.002 0.000 0.191 345 E C 2.076 178.767 176.600 0.151 0.000 0.987 345 E CA 1.363 57.901 56.400 0.231 0.000 0.799 345 E CB 0.096 29.922 29.700 0.210 0.000 0.752 345 E HN 0.247 nan 8.360 nan 0.000 0.449 346 K N -0.384 120.079 120.400 0.105 0.000 2.209 346 K HA -0.094 4.225 4.320 -0.002 0.000 0.204 346 K C 1.822 178.413 176.600 -0.016 0.000 1.048 346 K CA 0.744 57.075 56.287 0.073 0.000 0.940 346 K CB -0.038 32.536 32.500 0.123 0.000 0.729 346 K HN 0.104 nan 8.250 nan 0.000 0.451 347 L N 0.647 121.840 121.223 -0.049 0.000 2.217 347 L HA -0.131 4.208 4.340 -0.002 0.000 0.211 347 L C 2.277 179.065 176.870 -0.136 0.000 1.107 347 L CA 1.464 56.224 54.840 -0.133 0.000 0.783 347 L CB -0.406 41.558 42.059 -0.159 0.000 0.919 347 L HN 0.180 nan 8.230 nan 0.000 0.442 348 S N -1.386 114.350 115.700 0.061 0.000 2.377 348 S HA -0.012 4.456 4.470 -0.002 0.000 0.223 348 S C 2.142 176.725 174.600 -0.030 0.000 1.030 348 S CA 0.537 58.757 58.200 0.033 0.000 0.970 348 S CB -0.605 62.767 63.200 0.286 0.000 0.830 348 S HN 0.268 nan 8.310 nan 0.000 0.473 349 A N 1.004 123.831 122.820 0.011 0.000 1.930 349 A HA 0.228 4.547 4.320 -0.002 0.000 0.217 349 A C 1.509 179.069 177.584 -0.040 0.000 1.175 349 A CA 1.184 53.226 52.037 0.009 0.000 0.627 349 A CB -0.530 18.500 19.000 0.049 0.000 0.815 349 A HN 0.495 nan 8.150 nan 0.000 0.443 350 S N -1.898 113.740 115.700 -0.102 0.000 2.478 350 S HA 0.590 5.059 4.470 -0.002 0.000 0.312 350 S C 0.879 175.319 174.600 -0.268 0.000 1.094 350 S CA -0.139 57.972 58.200 -0.148 0.000 1.081 350 S CB 1.431 64.531 63.200 -0.166 0.000 1.007 350 S HN 0.618 nan 8.310 nan 0.000 0.475 351 A N 3.987 126.658 122.820 -0.248 0.000 1.841 351 A HA -0.030 4.289 4.320 -0.002 0.000 0.214 351 A C 1.853 179.245 177.584 -0.320 0.000 1.195 351 A CA 1.919 53.756 52.037 -0.333 0.000 0.611 351 A CB -1.119 17.737 19.000 -0.240 0.000 0.835 351 A HN 0.941 nan 8.150 nan 0.000 0.443 352 E N 0.269 120.338 120.200 -0.218 0.000 2.114 352 E HA -0.239 4.110 4.350 -0.002 0.000 0.199 352 E C 1.797 178.255 176.600 -0.236 0.000 1.008 352 E CA 1.794 58.087 56.400 -0.179 0.000 0.810 352 E CB -0.566 29.082 29.700 -0.087 0.000 0.739 352 E HN 0.525 nan 8.360 nan 0.000 0.456 353 L N -0.069 120.946 121.223 -0.345 0.000 2.093 353 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 353 L C 2.847 179.526 176.870 -0.319 0.000 1.085 353 L CA 1.573 56.180 54.840 -0.387 0.000 0.755 353 L CB -0.286 41.414 42.059 -0.598 0.000 0.904 353 L HN 0.259 nan 8.230 nan 0.000 0.435 354 R N 0.012 120.249 120.500 -0.438 0.000 2.073 354 R HA -0.257 4.081 4.340 -0.002 0.000 0.234 354 R C 2.322 178.238 176.300 -0.640 0.000 1.134 354 R CA 2.038 57.750 56.100 -0.648 0.000 0.952 354 R CB -0.152 29.591 30.300 -0.929 0.000 0.850 354 R HN 0.565 nan 8.270 nan 0.000 0.433 355 Q N -0.038 119.486 119.800 -0.459 0.000 2.124 355 Q HA -0.205 4.133 4.340 -0.002 0.000 0.202 355 Q C 1.863 177.812 176.000 -0.086 0.000 0.977 355 Q CA 1.799 57.440 55.803 -0.271 0.000 0.850 355 Q CB -0.291 28.335 28.738 -0.187 0.000 0.901 355 Q HN 0.379 nan 8.270 nan 0.000 0.429 356 Q N 0.024 119.767 119.800 -0.096 0.000 2.123 356 Q HA -0.020 4.319 4.340 -0.002 0.000 0.199 356 Q C 1.920 177.950 176.000 0.051 0.000 0.966 356 Q CA 1.608 57.404 55.803 -0.012 0.000 0.845 356 Q CB 0.119 28.840 28.738 -0.029 0.000 0.907 356 Q HN 0.517 nan 8.270 nan 0.000 0.439 357 S N -0.236 115.494 115.700 0.050 0.000 2.377 357 S HA -0.053 4.416 4.470 -0.002 0.000 0.223 357 S C 1.384 176.151 174.600 0.278 0.000 1.030 357 S CA 0.566 58.875 58.200 0.182 0.000 0.970 357 S CB -0.205 63.125 63.200 0.217 0.000 0.830 357 S HN 0.296 nan 8.310 nan 0.000 0.473 358 F N 2.323 122.203 119.950 -0.115 0.000 2.126 358 F HA -0.075 4.450 4.527 -0.003 0.000 0.299 358 F C 2.588 178.410 175.800 0.036 0.000 1.096 358 F CA 0.294 58.276 58.000 -0.031 0.000 1.255 358 F CB -1.260 37.717 39.000 -0.038 0.000 0.997 358 F HN 0.189 nan 8.300 nan 0.000 0.479 359 A N -0.345 122.624 122.820 0.250 0.000 1.898 359 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 359 A C 2.439 180.019 177.584 -0.006 0.000 1.181 359 A CA 1.762 53.867 52.037 0.114 0.000 0.620 359 A CB -1.177 17.904 19.000 0.136 0.000 0.819 359 A HN 0.161 nan 8.150 nan 0.000 0.442 360 V N -0.134 119.810 119.914 0.049 0.000 2.407 360 V HA -0.226 3.892 4.120 -0.002 0.000 0.248 360 V C 2.993 179.071 176.094 -0.026 0.000 1.055 360 V CA 1.815 64.127 62.300 0.019 0.000 1.049 360 V CB -1.083 30.770 31.823 0.049 0.000 0.662 360 V HN 0.607 nan 8.190 nan 0.000 0.455 361 A N -0.272 122.541 122.820 -0.011 0.000 1.969 361 A HA 0.017 4.335 4.320 -0.002 0.000 0.218 361 A C 2.291 179.821 177.584 -0.091 0.000 1.169 361 A CA 1.799 53.788 52.037 -0.079 0.000 0.635 361 A CB -0.444 18.575 19.000 0.030 0.000 0.810 361 A HN 0.559 nan 8.150 nan 0.000 0.445 362 A N -0.723 121.993 122.820 -0.173 0.000 2.081 362 A HA 0.070 4.389 4.320 -0.002 0.000 0.214 362 A C 1.513 178.998 177.584 -0.165 0.000 1.158 362 A CA 1.288 53.165 52.037 -0.268 0.000 0.724 362 A CB -0.277 18.243 19.000 -0.800 0.000 0.826 362 A HN 0.428 nan 8.150 nan 0.000 0.463 363 D N 0.207 120.537 120.400 -0.116 0.000 2.347 363 D HA 0.299 4.937 4.640 -0.002 0.000 0.215 363 D C 1.056 177.344 176.300 -0.019 0.000 0.976 363 D CA 0.642 54.611 54.000 -0.051 0.000 0.884 363 D CB -0.094 40.691 40.800 -0.024 0.000 0.915 363 D HN 0.495 nan 8.370 nan 0.000 0.526 364 A N 0.393 123.202 122.820 -0.019 0.000 2.632 364 A HA -0.041 4.277 4.320 -0.002 0.000 0.229 364 A C 0.793 178.383 177.584 0.010 0.000 1.047 364 A CA 0.532 52.571 52.037 0.003 0.000 0.754 364 A CB -0.039 18.969 19.000 0.014 0.000 0.969 364 A HN 0.148 nan 8.150 nan 0.000 0.509 365 T N 1.500 116.064 114.554 0.017 0.000 2.825 365 T HA 0.069 4.418 4.350 -0.002 0.000 0.270 365 T C 0.671 175.385 174.700 0.023 0.000 0.919 365 T CA 0.092 62.204 62.100 0.020 0.000 1.159 365 T CB -0.538 68.342 68.868 0.020 0.000 0.889 365 T HN 0.594 nan 8.240 nan 0.000 0.565 366 E N 3.863 124.077 120.200 0.023 0.000 2.705 366 E HA 0.036 4.385 4.350 -0.002 0.000 0.272 366 E C 0.941 177.557 176.600 0.027 0.000 1.528 366 E CA -0.327 56.090 56.400 0.028 0.000 1.750 366 E CB 0.024 29.741 29.700 0.029 0.000 1.439 366 E HN 0.795 nan 8.360 nan 0.000 0.449 367 S N -0.679 115.035 115.700 0.024 0.000 2.310 367 S HA 0.012 4.481 4.470 -0.002 0.000 0.201 367 S C 0.939 175.551 174.600 0.020 0.000 1.032 367 S CA 0.060 58.272 58.200 0.021 0.000 0.993 367 S CB 0.212 63.423 63.200 0.018 0.000 0.970 367 S HN 0.331 nan 8.310 nan 0.000 0.446 368 C N 0.683 119.995 119.300 0.019 0.000 2.994 368 C HA 0.620 5.079 4.460 -0.002 0.000 0.304 368 C C 0.073 175.075 174.990 0.021 0.000 1.273 368 C CA -0.603 58.426 59.018 0.018 0.000 1.537 368 C CB 1.597 29.342 27.740 0.009 0.000 2.001 368 C HN 0.733 nan 8.230 nan 0.000 0.471 369 E N 0.561 120.774 120.200 0.023 0.000 3.680 369 E HA -0.259 4.090 4.350 -0.002 0.000 0.309 369 E C 0.605 177.228 176.600 0.039 0.000 0.793 369 E CA 1.491 57.908 56.400 0.028 0.000 1.083 369 E CB -1.103 28.611 29.700 0.023 0.000 1.548 369 E HN 0.959 nan 8.360 nan 0.000 0.456 370 D N -0.509 119.915 120.400 0.041 0.000 2.601 370 D HA -0.276 4.363 4.640 -0.002 0.000 0.180 370 D C 0.000 176.339 176.300 0.065 0.000 1.213 370 D CA 2.197 56.230 54.000 0.055 0.000 1.112 370 D CB -0.420 40.420 40.800 0.067 0.000 1.132 370 D HN 0.294 nan 8.370 nan 0.000 0.418 371 R N -1.787 118.747 120.500 0.056 0.000 3.157 371 R HA -0.142 4.196 4.340 -0.002 0.000 0.259 371 R C 1.108 177.465 176.300 0.096 0.000 1.018 371 R CA 0.785 56.915 56.100 0.049 0.000 0.678 371 R CB -2.753 27.569 30.300 0.036 0.000 1.225 371 R HN 0.315 nan 8.270 nan 0.000 0.408 372 V N -0.295 119.687 119.914 0.113 0.000 2.343 372 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 372 V C 2.597 178.822 176.094 0.218 0.000 1.051 372 V CA 2.446 64.867 62.300 0.202 0.000 1.036 372 V CB -0.480 31.401 31.823 0.096 0.000 0.654 372 V HN 0.640 nan 8.190 nan 0.000 0.451 373 A N -0.130 122.711 122.820 0.035 0.000 1.873 373 A HA -0.172 4.146 4.320 -0.002 0.000 0.215 373 A C 2.190 179.715 177.584 -0.099 0.000 1.186 373 A CA 1.967 53.905 52.037 -0.165 0.000 0.616 373 A CB -0.623 17.949 19.000 -0.714 0.000 0.823 373 A HN 0.430 nan 8.150 nan 0.000 0.442 374 L N -0.063 121.118 121.223 -0.071 0.000 2.013 374 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 374 L C 2.623 179.515 176.870 0.036 0.000 1.073 374 L CA 2.728 57.552 54.840 -0.026 0.000 0.753 374 L CB -0.792 41.263 42.059 -0.008 0.000 0.890 374 L HN 0.430 nan 8.230 nan 0.000 0.432 375 T N -1.334 113.274 114.554 0.091 0.000 2.708 375 T HA -0.294 4.055 4.350 -0.002 0.000 0.266 375 T C 1.481 176.249 174.700 0.113 0.000 1.037 375 T CA 1.728 63.858 62.100 0.050 0.000 1.146 375 T CB -0.720 68.148 68.868 -0.000 0.000 0.865 375 T HN 0.620 nan 8.240 nan 0.000 0.435 376 W N 2.228 123.587 121.300 0.099 0.000 2.318 376 W HA -0.257 4.402 4.660 -0.002 0.000 0.313 376 W C 1.878 178.407 176.519 0.016 0.000 1.221 376 W CA 1.325 58.753 57.345 0.139 0.000 1.266 376 W CB -0.387 29.221 29.460 0.246 0.000 1.150 376 W HN 0.356 nan 8.180 nan 0.000 0.496 377 N N 0.169 118.827 118.700 -0.070 0.000 2.223 377 N HA -0.212 4.527 4.740 -0.002 0.000 0.185 377 N C 1.256 176.721 175.510 -0.075 0.000 1.016 377 N CA 1.643 54.588 53.050 -0.174 0.000 0.863 377 N CB -0.503 37.936 38.487 -0.081 0.000 0.983 377 N HN 0.335 nan 8.380 nan 0.000 0.429 378 N N 0.291 118.982 118.700 -0.014 0.000 2.331 378 N HA 0.012 4.750 4.740 -0.002 0.000 0.180 378 N C 1.388 176.903 175.510 0.008 0.000 1.019 378 N CA 0.318 53.377 53.050 0.015 0.000 0.881 378 N CB 0.146 38.647 38.487 0.023 0.000 0.972 378 N HN 0.159 nan 8.380 nan 0.000 0.435 379 L N 0.553 121.769 121.223 -0.011 0.000 2.179 379 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 379 L C 2.169 179.003 176.870 -0.060 0.000 1.096 379 L CA 0.888 55.752 54.840 0.041 0.000 0.779 379 L CB -0.088 42.047 42.059 0.126 0.000 0.922 379 L HN 0.109 nan 8.230 nan 0.000 0.443 380 R N -0.010 120.347 120.500 -0.238 0.000 2.062 380 R HA -0.150 4.189 4.340 -0.002 0.000 0.229 380 R C 2.241 178.523 176.300 -0.030 0.000 1.128 380 R CA 1.077 57.040 56.100 -0.229 0.000 0.960 380 R CB -0.385 29.677 30.300 -0.396 0.000 0.855 380 R HN 0.175 nan 8.270 nan 0.000 0.432 381 K N 0.711 121.128 120.400 0.028 0.000 2.034 381 K HA -0.206 4.113 4.320 -0.002 0.000 0.214 381 K C 1.770 178.366 176.600 -0.006 0.000 1.051 381 K CA 2.224 58.555 56.287 0.074 0.000 0.931 381 K CB -0.214 32.364 32.500 0.130 0.000 0.715 381 K HN 0.133 nan 8.250 nan 0.000 0.446 382 T N 2.112 116.678 114.554 0.020 0.000 2.607 382 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 382 T C 1.786 176.533 174.700 0.078 0.000 1.049 382 T CA 1.731 63.855 62.100 0.040 0.000 1.162 382 T CB -0.365 68.549 68.868 0.078 0.000 0.863 382 T HN 0.288 nan 8.240 nan 0.000 0.424 383 L N 0.632 121.925 121.223 0.118 0.000 2.042 383 L HA -0.049 4.289 4.340 -0.002 0.000 0.210 383 L C 2.091 179.060 176.870 0.165 0.000 1.076 383 L CA 1.476 56.426 54.840 0.182 0.000 0.749 383 L CB -0.709 41.476 42.059 0.210 0.000 0.893 383 L HN 0.105 nan 8.230 nan 0.000 0.432 384 L N -0.994 120.289 121.223 0.099 0.000 1.989 384 L HA -0.208 4.130 4.340 -0.002 0.000 0.211 384 L C 2.592 179.459 176.870 -0.004 0.000 1.071 384 L CA 1.717 56.603 54.840 0.077 0.000 0.749 384 L CB -1.369 40.668 42.059 -0.037 0.000 0.890 384 L HN 0.137 nan 8.230 nan 0.000 0.431 385 V N -0.680 119.176 119.914 -0.097 0.000 2.219 385 V HA -0.394 3.725 4.120 -0.002 0.000 0.248 385 V C 2.554 178.639 176.094 -0.015 0.000 1.053 385 V CA 2.271 64.499 62.300 -0.119 0.000 1.009 385 V CB -0.863 30.879 31.823 -0.136 0.000 0.636 385 V HN 0.616 nan 8.190 nan 0.000 0.445 386 H N -0.483 118.569 119.070 -0.031 0.000 2.390 386 H HA -0.213 4.342 4.556 -0.003 0.000 0.298 386 H C 2.344 177.679 175.328 0.011 0.000 1.106 386 H CA 2.370 58.411 56.048 -0.012 0.000 1.297 386 H CB -0.021 29.744 29.762 0.006 0.000 1.375 386 H HN 0.499 nan 8.280 nan 0.000 0.509 387 Q N -0.394 119.442 119.800 0.060 0.000 2.016 387 Q HA -0.106 4.233 4.340 -0.002 0.000 0.200 387 Q C 2.609 178.618 176.000 0.014 0.000 0.978 387 Q CA 1.289 57.108 55.803 0.028 0.000 0.833 387 Q CB -0.213 28.619 28.738 0.158 0.000 0.895 387 Q HN 0.634 nan 8.270 nan 0.000 0.427 388 A N 0.107 123.023 122.820 0.160 0.000 1.908 388 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 388 A C 2.143 179.710 177.584 -0.029 0.000 1.181 388 A CA 1.906 54.047 52.037 0.174 0.000 0.627 388 A CB -0.912 18.140 19.000 0.087 0.000 0.818 388 A HN 0.365 nan 8.150 nan 0.000 0.445 389 S N -0.670 114.963 115.700 -0.112 0.000 2.382 389 S HA -0.200 4.269 4.470 -0.002 0.000 0.228 389 S C 1.880 176.367 174.600 -0.188 0.000 1.027 389 S CA 1.683 59.783 58.200 -0.166 0.000 0.991 389 S CB -0.367 62.727 63.200 -0.175 0.000 0.823 389 S HN 0.677 nan 8.310 nan 0.000 0.469 390 E N -0.356 119.699 120.200 -0.241 0.000 2.047 390 E HA 0.039 4.387 4.350 -0.002 0.000 0.191 390 E C 1.429 177.951 176.600 -0.130 0.000 0.987 390 E CA 0.801 57.076 56.400 -0.208 0.000 0.799 390 E CB -0.202 29.361 29.700 -0.229 0.000 0.752 390 E HN 0.646 nan 8.360 nan 0.000 0.449 391 G N 0.013 108.750 108.800 -0.106 0.000 2.240 391 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.181 391 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.181 391 G C 0.579 175.432 174.900 -0.077 0.000 1.028 391 G CA -0.096 44.963 45.100 -0.069 0.000 0.760 391 G HN 0.131 nan 8.290 nan 0.000 0.508 392 L N -0.364 120.768 121.223 -0.151 0.000 2.362 392 L HA 0.350 4.689 4.340 -0.002 0.000 0.219 392 L C 1.843 178.442 176.870 -0.451 0.000 1.134 392 L CA 1.592 56.238 54.840 -0.323 0.000 0.807 392 L CB -0.195 41.579 42.059 -0.475 0.000 0.927 392 L HN 0.315 nan 8.230 nan 0.000 0.447 393 F N -2.079 117.889 119.950 0.029 0.000 2.682 393 F HA 0.109 4.635 4.527 -0.002 0.000 0.308 393 F C 1.775 177.622 175.800 0.078 0.000 1.093 393 F CA -0.474 57.571 58.000 0.075 0.000 1.244 393 F CB -0.197 38.874 39.000 0.117 0.000 1.052 393 F HN -0.025 nan 8.300 nan 0.000 0.573 394 D N 0.877 121.373 120.400 0.159 0.000 2.127 394 D HA -0.222 4.416 4.640 -0.002 0.000 0.190 394 D C 0.904 177.272 176.300 0.113 0.000 1.000 394 D CA 1.641 55.703 54.000 0.104 0.000 0.839 394 D CB -0.460 40.361 40.800 0.033 0.000 0.955 394 D HN 0.226 nan 8.370 nan 0.000 0.446 395 N N 0.141 118.894 118.700 0.088 0.000 2.378 395 N HA 0.111 4.849 4.740 -0.002 0.000 0.243 395 N C -0.711 174.864 175.510 0.108 0.000 1.137 395 N CA 0.064 53.165 53.050 0.084 0.000 0.862 395 N CB 0.689 39.206 38.487 0.049 0.000 1.116 395 N HN -0.015 nan 8.380 nan 0.000 0.499 396 D N -1.434 119.068 120.400 0.170 0.000 3.279 396 D HA -0.018 4.621 4.640 -0.002 0.000 0.336 396 D C 1.003 177.484 176.300 0.301 0.000 1.512 396 D CA -0.007 54.115 54.000 0.202 0.000 0.754 396 D CB -0.285 40.617 40.800 0.169 0.000 1.278 396 D HN 0.109 nan 8.370 nan 0.000 0.553 397 T N -2.964 111.756 114.554 0.277 0.000 3.051 397 T HA 0.016 4.365 4.350 -0.002 0.000 0.269 397 T C 1.903 176.719 174.700 0.194 0.000 1.127 397 T CA 1.459 63.748 62.100 0.316 0.000 1.107 397 T CB -0.049 69.067 68.868 0.413 0.000 0.898 397 T HN 0.155 nan 8.240 nan 0.000 0.517 398 G N 1.087 109.976 108.800 0.149 0.000 2.421 398 G HA2 0.047 4.006 3.960 -0.002 0.000 0.216 398 G HA3 0.047 4.006 3.960 -0.002 0.000 0.216 398 G C 1.965 176.923 174.900 0.097 0.000 1.171 398 G CA 0.741 45.889 45.100 0.079 0.000 0.775 398 G HN 0.709 nan 8.290 nan 0.000 0.543 399 A N 0.487 123.416 122.820 0.182 0.000 1.917 399 A HA -0.020 4.299 4.320 -0.002 0.000 0.219 399 A C 2.377 180.095 177.584 0.224 0.000 1.182 399 A CA 1.487 53.665 52.037 0.236 0.000 0.633 399 A CB -0.490 18.721 19.000 0.352 0.000 0.819 399 A HN 0.368 nan 8.150 nan 0.000 0.448 400 L N -1.288 120.041 121.223 0.176 0.000 2.083 400 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 400 L C 2.492 179.480 176.870 0.196 0.000 1.083 400 L CA 1.359 56.194 54.840 -0.009 0.000 0.752 400 L CB -0.331 41.702 42.059 -0.042 0.000 0.899 400 L HN 0.422 nan 8.230 nan 0.000 0.433 401 L N -0.502 120.735 121.223 0.025 0.000 2.012 401 L HA -0.220 4.118 4.340 -0.002 0.000 0.210 401 L C 2.662 179.465 176.870 -0.112 0.000 1.073 401 L CA 1.854 56.542 54.840 -0.253 0.000 0.748 401 L CB -0.748 41.116 42.059 -0.325 0.000 0.891 401 L HN 0.147 nan 8.230 nan 0.000 0.431 402 S N -0.522 115.149 115.700 -0.048 0.000 2.351 402 S HA -0.206 4.262 4.470 -0.002 0.000 0.220 402 S C 1.953 176.553 174.600 0.000 0.000 1.035 402 S CA 1.733 59.901 58.200 -0.053 0.000 1.031 402 S CB -0.544 62.651 63.200 -0.009 0.000 0.928 402 S HN 0.397 nan 8.310 nan 0.000 0.433 403 L N 1.183 122.470 121.223 0.107 0.000 1.990 403 L HA -0.165 4.174 4.340 -0.002 0.000 0.213 403 L C 2.810 179.775 176.870 0.158 0.000 1.072 403 L CA 1.462 56.404 54.840 0.170 0.000 0.755 403 L CB -1.380 40.839 42.059 0.267 0.000 0.889 403 L HN 0.451 nan 8.230 nan 0.000 0.432 404 G N -0.435 108.496 108.800 0.219 0.000 2.553 404 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 404 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 404 G C 1.667 176.596 174.900 0.049 0.000 1.195 404 G CA 1.023 46.116 45.100 -0.011 0.000 0.779 404 G HN 0.272 nan 8.290 nan 0.000 0.577 405 R N 0.859 121.286 120.500 -0.121 0.000 2.122 405 R HA -0.082 4.257 4.340 -0.002 0.000 0.236 405 R C 1.740 177.879 176.300 -0.267 0.000 1.129 405 R CA 1.218 56.997 56.100 -0.535 0.000 0.925 405 R CB -0.694 29.218 30.300 -0.648 0.000 0.850 405 R HN 0.624 nan 8.270 nan 0.000 0.431 409 R N 1.362 121.630 120.500 -0.386 0.000 2.120 409 R HA 0.031 4.370 4.340 -0.002 0.000 0.234 409 R C 1.788 177.919 176.300 -0.283 0.000 1.123 409 R CA 1.782 57.658 56.100 -0.373 0.000 0.975 409 R CB -0.402 29.762 30.300 -0.226 0.000 0.866 409 R HN 0.376 nan 8.270 nan 0.000 0.446 410 L N 0.555 121.674 121.223 -0.173 0.000 2.179 410 L HA -0.072 4.266 4.340 -0.002 0.000 0.208 410 L C 2.332 179.211 176.870 0.014 0.000 1.096 410 L CA 1.047 55.888 54.840 0.002 0.000 0.779 410 L CB -0.297 41.806 42.059 0.073 0.000 0.922 410 L HN 0.221 nan 8.230 nan 0.000 0.443 411 E N 0.452 120.568 120.200 -0.139 0.000 2.077 411 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 411 E C 2.263 178.743 176.600 -0.199 0.000 0.989 411 E CA 1.255 57.572 56.400 -0.139 0.000 0.800 411 E CB 0.001 29.615 29.700 -0.143 0.000 0.746 411 E HN 0.466 nan 8.360 nan 0.000 0.452 412 I N 0.922 121.270 120.570 -0.370 0.000 2.286 412 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 412 I C 2.347 178.322 176.117 -0.237 0.000 1.104 412 I CA 0.757 61.840 61.300 -0.362 0.000 1.397 412 I CB -0.122 37.550 38.000 -0.547 0.000 1.072 412 I HN 0.106 nan 8.210 nan 0.000 0.417 413 L N 0.612 121.720 121.223 -0.191 0.000 2.079 413 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 413 L C 2.622 179.540 176.870 0.081 0.000 1.081 413 L CA 1.709 56.466 54.840 -0.140 0.000 0.752 413 L CB -0.642 41.356 42.059 -0.101 0.000 0.896 413 L HN 0.372 nan 8.230 nan 0.000 0.433 414 E N 0.294 120.578 120.200 0.141 0.000 2.110 414 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 414 E C 1.652 178.251 176.600 -0.001 0.000 0.988 414 E CA 1.659 58.086 56.400 0.045 0.000 0.804 414 E CB -0.129 29.482 29.700 -0.149 0.000 0.745 414 E HN 0.367 nan 8.360 nan 0.000 0.458 415 D N 0.328 120.698 120.400 -0.050 0.000 2.117 415 D HA -0.093 4.546 4.640 -0.002 0.000 0.198 415 D C 2.122 178.394 176.300 -0.046 0.000 0.982 415 D CA 1.393 55.362 54.000 -0.051 0.000 0.828 415 D CB -0.132 40.623 40.800 -0.074 0.000 0.967 415 D HN 0.337 nan 8.370 nan 0.000 0.464 416 I N 1.456 121.965 120.570 -0.101 0.000 2.208 416 I HA -0.275 3.893 4.170 -0.002 0.000 0.245 416 I C 2.557 178.686 176.117 0.020 0.000 1.097 416 I CA 1.175 62.401 61.300 -0.123 0.000 1.363 416 I CB -0.226 37.563 38.000 -0.351 0.000 1.051 416 I HN -0.082 nan 8.210 nan 0.000 0.413 417 A N 0.812 123.696 122.820 0.107 0.000 1.929 417 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 417 A C 2.443 180.117 177.584 0.149 0.000 1.176 417 A CA 1.568 53.772 52.037 0.278 0.000 0.628 417 A CB -0.609 18.628 19.000 0.395 0.000 0.816 417 A HN 0.404 nan 8.150 nan 0.000 0.444 418 R N -0.022 120.526 120.500 0.079 0.000 2.083 418 R HA -0.217 4.122 4.340 -0.002 0.000 0.237 418 R C 1.595 177.917 176.300 0.036 0.000 1.137 418 R CA 2.212 58.338 56.100 0.043 0.000 0.951 418 R CB -0.578 29.731 30.300 0.016 0.000 0.851 418 R HN 0.444 nan 8.270 nan 0.000 0.434 419 D N 0.005 120.424 120.400 0.031 0.000 2.092 419 D HA -0.186 4.453 4.640 -0.002 0.000 0.193 419 D C 1.813 178.132 176.300 0.031 0.000 0.994 419 D CA 1.688 55.700 54.000 0.021 0.000 0.828 419 D CB -0.005 40.801 40.800 0.011 0.000 0.963 419 D HN 0.110 nan 8.370 nan 0.000 0.450 420 K N 0.260 120.702 120.400 0.071 0.000 2.063 420 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 420 K C 1.836 178.453 176.600 0.028 0.000 1.048 420 K CA 0.771 57.104 56.287 0.076 0.000 0.928 420 K CB -0.740 31.859 32.500 0.166 0.000 0.713 420 K HN 0.042 nan 8.250 nan 0.000 0.442 421 V N 0.847 120.779 119.914 0.031 0.000 2.720 421 V HA -0.185 3.933 4.120 -0.002 0.000 0.256 421 V C 2.032 178.093 176.094 -0.054 0.000 1.082 421 V CA 1.643 63.940 62.300 -0.005 0.000 1.101 421 V CB -0.398 31.436 31.823 0.019 0.000 0.693 421 V HN 0.334 nan 8.190 nan 0.000 0.479 422 R N 0.124 120.598 120.500 -0.044 0.000 2.159 422 R HA -0.119 4.220 4.340 -0.002 0.000 0.237 422 R C 1.860 178.088 176.300 -0.121 0.000 1.131 422 R CA 1.861 57.919 56.100 -0.070 0.000 0.982 422 R CB -0.323 29.954 30.300 -0.039 0.000 0.868 422 R HN 0.735 nan 8.270 nan 0.000 0.453 423 T N -2.805 111.680 114.554 -0.114 0.000 3.092 423 T HA 0.321 4.669 4.350 -0.002 0.000 0.258 423 T C 0.360 174.924 174.700 -0.227 0.000 1.031 423 T CA -0.223 61.789 62.100 -0.146 0.000 0.925 423 T CB 0.215 69.047 68.868 -0.059 0.000 1.036 423 T HN -0.079 nan 8.240 nan 0.000 0.544 424 L N 1.727 122.799 121.223 -0.251 0.000 2.346 424 L HA 0.571 4.910 4.340 -0.002 0.000 0.276 424 L C -0.756 175.908 176.870 -0.345 0.000 1.006 424 L CA -1.259 53.448 54.840 -0.221 0.000 0.817 424 L CB 1.616 43.635 42.059 -0.067 0.000 1.272 424 L HN 0.207 nan 8.230 nan 0.000 0.421 425 H N 2.860 121.892 119.070 -0.063 0.000 2.473 425 H HA 0.403 4.957 4.556 -0.002 0.000 0.327 425 H C -0.493 174.792 175.328 -0.071 0.000 1.105 425 H CA -0.455 55.465 56.048 -0.214 0.000 1.280 425 H CB 0.659 30.226 29.762 -0.326 0.000 1.450 425 H HN 0.482 nan 8.280 nan 0.000 0.492 426 F N 0.169 120.179 119.950 0.101 0.000 3.057 426 F HA -0.222 4.304 4.527 -0.002 0.000 0.287 426 F C -0.731 175.085 175.800 0.028 0.000 0.834 426 F CA -0.061 57.972 58.000 0.055 0.000 1.147 426 F CB -1.561 37.471 39.000 0.053 0.000 1.245 426 F HN 0.265 nan 8.300 nan 0.000 0.509 427 V N 0.186 120.185 119.914 0.142 0.000 2.419 427 V HA 0.265 4.384 4.120 -0.002 0.000 0.287 427 V C 0.004 176.131 176.094 0.055 0.000 1.017 427 V CA -0.802 61.551 62.300 0.087 0.000 0.844 427 V CB 1.821 33.675 31.823 0.052 0.000 1.011 427 V HN 0.036 nan 8.190 nan 0.000 0.429 428 D N 2.149 122.584 120.400 0.057 0.000 2.339 428 D HA 0.182 4.821 4.640 -0.002 0.000 0.245 428 D C 1.384 177.714 176.300 0.050 0.000 1.115 428 D CA -0.085 53.943 54.000 0.047 0.000 0.917 428 D CB 1.215 42.042 40.800 0.046 0.000 1.192 428 D HN 0.798 nan 8.370 nan 0.000 0.428 429 E N 1.815 122.047 120.200 0.054 0.000 2.204 429 E HA -0.228 4.120 4.350 -0.002 0.000 0.195 429 E C 1.719 178.389 176.600 0.116 0.000 0.990 429 E CA 0.665 57.112 56.400 0.078 0.000 0.821 429 E CB -0.117 29.620 29.700 0.063 0.000 0.750 429 E HN 0.482 nan 8.360 nan 0.000 0.477 430 I N 1.880 122.506 120.570 0.094 0.000 2.264 430 I HA -0.260 3.908 4.170 -0.002 0.000 0.248 430 I C 1.801 178.001 176.117 0.137 0.000 1.111 430 I CA 1.612 62.988 61.300 0.128 0.000 1.382 430 I CB -0.131 37.911 38.000 0.071 0.000 1.060 430 I HN 0.121 nan 8.210 nan 0.000 0.418 431 E N -0.621 119.625 120.200 0.077 0.000 2.047 431 E HA -0.165 4.183 4.350 -0.002 0.000 0.191 431 E C 2.263 178.875 176.600 0.020 0.000 0.987 431 E CA 1.611 58.032 56.400 0.035 0.000 0.799 431 E CB -0.209 29.499 29.700 0.014 0.000 0.752 431 E HN 0.364 nan 8.360 nan 0.000 0.449 432 V N 0.683 120.620 119.914 0.039 0.000 2.427 432 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 432 V C 1.982 178.127 176.094 0.085 0.000 1.051 432 V CA 1.623 63.911 62.300 -0.019 0.000 1.048 432 V CB -0.506 31.337 31.823 0.034 0.000 0.666 432 V HN 0.305 nan 8.190 nan 0.000 0.456 433 Y N 0.752 121.116 120.300 0.107 0.000 2.097 433 Y HA -0.256 4.293 4.550 -0.003 0.000 0.282 433 Y C 2.197 178.174 175.900 0.128 0.000 1.152 433 Y CA 1.803 60.013 58.100 0.183 0.000 1.136 433 Y CB -0.385 38.161 38.460 0.143 0.000 0.975 433 Y HN 0.150 nan 8.280 nan 0.000 0.498 434 L N -0.327 120.919 121.223 0.039 0.000 2.046 434 L HA -0.237 4.101 4.340 -0.002 0.000 0.208 434 L C 2.810 179.604 176.870 -0.128 0.000 1.077 434 L CA 1.155 55.941 54.840 -0.090 0.000 0.747 434 L CB -1.101 40.942 42.059 -0.027 0.000 0.896 434 L HN 0.347 nan 8.230 nan 0.000 0.432 435 A N 0.231 122.970 122.820 -0.134 0.000 1.869 435 A HA -0.270 4.048 4.320 -0.002 0.000 0.218 435 A C 2.125 179.591 177.584 -0.197 0.000 1.203 435 A CA 1.953 53.868 52.037 -0.202 0.000 0.638 435 A CB -1.097 17.721 19.000 -0.303 0.000 0.831 435 A HN 0.320 nan 8.150 nan 0.000 0.450 436 F N -0.538 119.335 119.950 -0.128 0.000 2.046 436 F HA -0.251 4.275 4.527 -0.002 0.000 0.297 436 F C 2.809 178.483 175.800 -0.209 0.000 1.123 436 F CA 1.822 59.730 58.000 -0.152 0.000 1.199 436 F CB -0.425 38.488 39.000 -0.146 0.000 0.972 436 F HN 0.338 nan 8.300 nan 0.000 0.474 437 Q N 0.114 119.833 119.800 -0.134 0.000 2.152 437 Q HA -0.145 4.194 4.340 -0.002 0.000 0.206 437 Q C 0.663 176.582 176.000 -0.134 0.000 0.985 437 Q CA 1.513 57.178 55.803 -0.230 0.000 0.863 437 Q CB -0.229 28.250 28.738 -0.431 0.000 0.904 437 Q HN 0.296 nan 8.270 nan 0.000 0.422 441 A N 0.771 123.562 122.820 -0.049 0.000 1.927 441 A HA -0.255 4.063 4.320 -0.002 0.000 0.220 441 A C 2.057 179.617 177.584 -0.039 0.000 1.185 441 A CA 2.636 54.644 52.037 -0.049 0.000 0.639 441 A CB -0.153 18.820 19.000 -0.046 0.000 0.820 441 A HN 0.552 nan 8.150 nan 0.000 0.451 442 E N -0.789 119.391 120.200 -0.034 0.000 2.024 442 E HA -0.075 4.273 4.350 -0.002 0.000 0.190 442 E C 2.063 178.642 176.600 -0.035 0.000 0.974 442 E CA 0.900 57.282 56.400 -0.030 0.000 0.810 442 E CB -0.051 29.634 29.700 -0.024 0.000 0.775 442 E HN 0.537 nan 8.360 nan 0.000 0.453 443 K N 0.040 120.419 120.400 -0.034 0.000 2.160 443 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 443 K C 1.304 177.874 176.600 -0.051 0.000 1.047 443 K CA 0.957 57.221 56.287 -0.038 0.000 0.930 443 K CB 0.002 32.483 32.500 -0.032 0.000 0.720 443 K HN 0.181 nan 8.250 nan 0.000 0.450 444 L N 0.745 121.932 121.223 -0.059 0.000 2.928 444 L HA 0.109 4.448 4.340 -0.002 0.000 0.246 444 L C -0.263 176.559 176.870 -0.082 0.000 1.239 444 L CA -0.130 54.662 54.840 -0.079 0.000 1.035 444 L CB 0.041 42.043 42.059 -0.095 0.000 1.360 444 L HN 0.170 nan 8.230 nan 0.000 0.529 445 Q N 0.243 120.004 119.800 -0.065 0.000 2.408 445 Q HA -0.227 4.112 4.340 -0.002 0.000 0.290 445 Q C -0.098 175.870 176.000 -0.052 0.000 1.221 445 Q CA 0.203 55.971 55.803 -0.058 0.000 0.895 445 Q CB -0.662 28.035 28.738 -0.068 0.000 1.241 445 Q HN 0.293 nan 8.270 nan 0.000 0.494 458 V N 2.169 122.029 119.914 -0.090 0.000 2.525 458 V HA 0.559 4.678 4.120 -0.002 0.000 0.299 458 V C 0.634 176.688 176.094 -0.067 0.000 1.034 458 V CA -0.766 61.488 62.300 -0.077 0.000 0.863 458 V CB 1.892 33.657 31.823 -0.096 0.000 0.999 458 V HN 1.135 nan 8.190 nan 0.000 0.423 459 S N 3.308 118.987 115.700 -0.035 0.000 2.515 459 S HA 0.504 4.973 4.470 -0.002 0.000 0.285 459 S C 1.185 175.777 174.600 -0.013 0.000 1.265 459 S CA 0.560 58.748 58.200 -0.019 0.000 1.079 459 S CB 0.705 63.906 63.200 0.001 0.000 0.877 459 S HN 2.077 nan 8.310 nan 0.000 0.493 460 G N 1.808 110.596 108.800 -0.020 0.000 2.278 460 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.210 460 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.210 460 G C -0.075 174.801 174.900 -0.040 0.000 1.000 460 G CA -0.210 44.880 45.100 -0.016 0.000 0.635 460 G HN 1.068 nan 8.290 nan 0.000 0.495 461 V N 3.159 123.023 119.914 -0.083 0.000 2.364 461 V HA 0.640 4.759 4.120 -0.002 0.000 0.272 461 V C 0.860 176.892 176.094 -0.103 0.000 1.036 461 V CA 0.494 62.712 62.300 -0.135 0.000 0.880 461 V CB 1.025 32.676 31.823 -0.286 0.000 0.991 461 V HN 0.782 nan 8.190 nan 0.000 0.460 462 T N 2.187 116.705 114.554 -0.060 0.000 2.949 462 T HA 0.675 5.024 4.350 -0.002 0.000 0.287 462 T C 1.269 175.956 174.700 -0.020 0.000 1.034 462 T CA -0.015 62.065 62.100 -0.033 0.000 1.018 462 T CB 1.969 70.831 68.868 -0.011 0.000 1.135 462 T HN 0.602 nan 8.240 nan 0.000 0.532 463 A N 1.361 124.172 122.820 -0.015 0.000 1.903 463 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 463 A C 2.217 179.809 177.584 0.013 0.000 1.191 463 A CA 2.508 54.542 52.037 -0.004 0.000 0.638 463 A CB -1.738 17.258 19.000 -0.007 0.000 0.823 463 A HN 0.979 nan 8.150 nan 0.000 0.451 464 N N -0.262 118.446 118.700 0.014 0.000 2.149 464 N HA -0.166 4.573 4.740 -0.002 0.000 0.188 464 N C 1.224 176.761 175.510 0.046 0.000 1.019 464 N CA 1.695 54.758 53.050 0.022 0.000 0.857 464 N CB -0.173 38.324 38.487 0.016 0.000 0.997 464 N HN 0.486 nan 8.380 nan 0.000 0.426 465 D N 0.083 120.522 120.400 0.065 0.000 2.117 465 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 465 D C 1.935 178.370 176.300 0.225 0.000 0.987 465 D CA 0.797 54.880 54.000 0.140 0.000 0.829 465 D CB -0.155 40.737 40.800 0.154 0.000 0.961 465 D HN 0.393 nan 8.370 nan 0.000 0.460 466 L N 0.600 121.927 121.223 0.174 0.000 2.027 466 L HA -0.077 4.261 4.340 -0.002 0.000 0.206 466 L C 2.561 179.495 176.870 0.106 0.000 1.074 466 L CA 0.790 55.755 54.840 0.209 0.000 0.745 466 L CB -0.363 41.758 42.059 0.103 0.000 0.898 466 L HN -0.102 nan 8.230 nan 0.000 0.433 467 R N -0.287 120.246 120.500 0.056 0.000 2.120 467 R HA -0.086 4.252 4.340 -0.002 0.000 0.234 467 R C 2.190 178.495 176.300 0.009 0.000 1.123 467 R CA 1.424 57.536 56.100 0.021 0.000 0.975 467 R CB -1.050 29.257 30.300 0.012 0.000 0.866 467 R HN 0.348 nan 8.270 nan 0.000 0.446 468 T N 1.062 115.629 114.554 0.022 0.000 2.770 468 T HA 0.003 4.352 4.350 -0.002 0.000 0.263 468 T C 1.904 176.579 174.700 -0.041 0.000 1.039 468 T CA 1.321 63.420 62.100 -0.002 0.000 1.142 468 T CB -0.108 68.769 68.868 0.016 0.000 0.868 468 T HN 0.347 nan 8.240 nan 0.000 0.435 469 A N 1.531 124.320 122.820 -0.052 0.000 1.877 469 A HA -0.135 4.183 4.320 -0.002 0.000 0.216 469 A C 2.204 179.690 177.584 -0.163 0.000 1.186 469 A CA 1.926 53.846 52.037 -0.195 0.000 0.620 469 A CB -0.692 18.052 19.000 -0.426 0.000 0.822 469 A HN 0.615 nan 8.150 nan 0.000 0.443 470 E N 0.394 120.539 120.200 -0.092 0.000 2.097 470 E HA -0.099 4.249 4.350 -0.002 0.000 0.196 470 E C 1.286 177.839 176.600 -0.079 0.000 1.000 470 E CA 0.740 57.092 56.400 -0.081 0.000 0.804 470 E CB -0.312 29.363 29.700 -0.041 0.000 0.740 470 E HN 0.597 nan 8.360 nan 0.000 0.454 474 R N 0.948 121.400 120.500 -0.080 0.000 2.154 474 R HA -0.201 4.138 4.340 -0.002 0.000 0.248 474 R C 2.414 178.695 176.300 -0.031 0.000 1.155 474 R CA 1.988 58.054 56.100 -0.056 0.000 0.979 474 R CB -0.367 29.899 30.300 -0.057 0.000 0.869 474 R HN 0.604 nan 8.270 nan 0.000 0.452 475 S N 0.534 116.216 115.700 -0.029 0.000 2.335 475 S HA -0.134 4.334 4.470 -0.002 0.000 0.216 475 S C 1.899 176.511 174.600 0.020 0.000 1.032 475 S CA 1.050 59.244 58.200 -0.011 0.000 1.000 475 S CB 0.014 63.203 63.200 -0.018 0.000 0.928 475 S HN 0.264 nan 8.310 nan 0.000 0.434 476 R N 0.798 121.316 120.500 0.031 0.000 2.105 476 R HA -0.065 4.274 4.340 -0.002 0.000 0.239 476 R C 2.558 179.016 176.300 0.264 0.000 1.135 476 R CA 1.590 57.760 56.100 0.116 0.000 0.967 476 R CB -0.371 29.965 30.300 0.060 0.000 0.861 476 R HN 0.614 nan 8.270 nan 0.000 0.442 477 E N 0.662 121.018 120.200 0.261 0.000 2.038 477 E HA -0.241 4.107 4.350 -0.002 0.000 0.195 477 E C 1.970 178.591 176.600 0.035 0.000 1.000 477 E CA 1.158 57.679 56.400 0.202 0.000 0.803 477 E CB 0.102 29.828 29.700 0.043 0.000 0.750 477 E HN 0.224 nan 8.360 nan 0.000 0.448 478 E N 0.421 120.630 120.200 0.015 0.000 2.051 478 E HA -0.197 4.151 4.350 -0.002 0.000 0.192 478 E C 1.793 178.403 176.600 0.017 0.000 0.991 478 E CA 1.186 57.586 56.400 -0.000 0.000 0.799 478 E CB -0.196 29.498 29.700 -0.010 0.000 0.748 478 E HN 0.134 nan 8.360 nan 0.000 0.449 479 N N 0.031 118.749 118.700 0.030 0.000 2.416 479 N HA -0.067 4.672 4.740 -0.002 0.000 0.177 479 N C 0.676 176.208 175.510 0.036 0.000 1.036 479 N CA 0.799 53.867 53.050 0.031 0.000 0.901 479 N CB 0.397 38.904 38.487 0.034 0.000 0.976 479 N HN 0.164 nan 8.380 nan 0.000 0.444 480 E N -1.916 118.309 120.200 0.042 0.000 2.641 480 E HA 0.031 4.379 4.350 -0.002 0.000 0.224 480 E C 0.398 176.910 176.600 -0.146 0.000 0.951 480 E CA -0.270 56.145 56.400 0.026 0.000 1.102 480 E CB 0.062 29.852 29.700 0.150 0.000 1.091 480 E HN 0.201 nan 8.360 nan 0.000 0.507 481 F N 2.811 122.518 119.950 -0.405 0.000 2.053 481 F HA -0.143 4.383 4.527 -0.003 0.000 0.292 481 F C 2.224 177.884 175.800 -0.233 0.000 1.125 481 F CA 2.048 59.659 58.000 -0.649 0.000 1.193 481 F CB -0.517 38.103 39.000 -0.633 0.000 0.996 481 F HN -0.175 nan 8.300 nan 0.000 0.470 482 T N 0.156 114.528 114.554 -0.303 0.000 2.653 482 T HA -0.254 4.095 4.350 -0.002 0.000 0.268 482 T C 1.462 176.043 174.700 -0.198 0.000 1.035 482 T CA 1.806 63.718 62.100 -0.312 0.000 1.154 482 T CB -0.644 68.166 68.868 -0.097 0.000 0.862 482 T HN 0.230 nan 8.240 nan 0.000 0.441 483 D N -0.347 119.998 120.400 -0.092 0.000 2.228 483 D HA -0.087 4.552 4.640 -0.002 0.000 0.203 483 D C 1.426 177.750 176.300 0.039 0.000 0.988 483 D CA 0.773 54.775 54.000 0.003 0.000 0.864 483 D CB -0.229 40.593 40.800 0.036 0.000 0.928 483 D HN 0.682 nan 8.370 nan 0.000 0.469 484 W N -0.653 120.481 121.300 -0.275 0.000 2.588 484 W HA 0.017 4.674 4.660 -0.004 0.000 0.277 484 W C 1.891 178.267 176.519 -0.238 0.000 1.221 484 W CA -0.085 57.126 57.345 -0.223 0.000 1.355 484 W CB -0.459 28.829 29.460 -0.287 0.000 1.083 484 W HN -0.144 nan 8.180 nan 0.000 0.581 485 F N 1.688 121.430 119.950 -0.346 0.000 2.095 485 F HA -0.217 4.308 4.527 -0.003 0.000 0.298 485 F C 2.506 178.190 175.800 -0.195 0.000 1.104 485 F CA 2.441 60.175 58.000 -0.443 0.000 1.232 485 F CB -0.890 37.629 39.000 -0.801 0.000 0.987 485 F HN -0.236 nan 8.300 nan 0.000 0.475 486 S N 0.070 115.773 115.700 0.004 0.000 2.413 486 S HA -0.213 4.256 4.470 -0.002 0.000 0.237 486 S C 1.514 176.230 174.600 0.194 0.000 1.044 486 S CA 1.404 59.737 58.200 0.222 0.000 1.024 486 S CB -0.426 62.903 63.200 0.215 0.000 0.829 486 S HN 0.218 nan 8.310 nan 0.000 0.475 487 L N -0.968 120.200 121.223 -0.092 0.000 2.728 487 L HA 0.387 4.726 4.340 -0.002 0.000 0.238 487 L C -0.381 176.119 176.870 -0.616 0.000 1.143 487 L CA -0.164 54.538 54.840 -0.230 0.000 0.937 487 L CB -0.228 41.768 42.059 -0.104 0.000 1.225 487 L HN 0.392 nan 8.230 nan 0.000 0.507 488 W N -0.065 120.685 121.300 -0.917 0.000 2.338 488 W HA 0.459 5.118 4.660 -0.002 0.000 0.307 488 W C 1.479 177.552 176.519 -0.743 0.000 1.167 488 W CA -0.695 56.088 57.345 -0.938 0.000 1.208 488 W CB 1.185 29.968 29.460 -1.129 0.000 1.228 488 W HN 0.154 nan 8.180 nan 0.000 0.499 489 G N 5.997 114.314 108.800 -0.805 0.000 2.556 489 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.220 489 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.220 489 G C -0.834 173.641 174.900 -0.707 0.000 1.156 489 G CA 1.418 46.128 45.100 -0.649 0.000 0.766 489 G HN 0.464 nan 8.290 nan 0.000 0.583 490 P HA -0.128 nan 4.420 nan 0.000 0.216 490 P C 1.563 178.518 177.300 -0.575 0.000 1.150 490 P CA 1.033 63.566 63.100 -0.945 0.000 0.837 490 P CB -0.196 30.548 31.700 -1.593 0.000 0.786 491 W N -0.090 120.725 121.300 -0.808 0.000 2.379 491 W HA -0.188 4.470 4.660 -0.003 0.000 0.307 491 W C 1.972 178.303 176.519 -0.312 0.000 1.200 491 W CA 1.155 58.179 57.345 -0.536 0.000 1.297 491 W CB -0.705 28.282 29.460 -0.788 0.000 1.140 491 W HN 0.112 nan 8.180 nan 0.000 0.507 492 H N -0.089 118.668 119.070 -0.522 0.000 2.352 492 H HA -0.184 4.370 4.556 -0.003 0.000 0.299 492 H C 2.439 177.345 175.328 -0.704 0.000 1.097 492 H CA 1.282 56.925 56.048 -0.674 0.000 1.311 492 H CB -0.234 29.223 29.762 -0.509 0.000 1.377 492 H HN 0.211 nan 8.280 nan 0.000 0.504 493 A N 0.702 123.285 122.820 -0.395 0.000 1.908 493 A HA -0.152 4.166 4.320 -0.002 0.000 0.218 493 A C 2.675 180.021 177.584 -0.397 0.000 1.181 493 A CA 1.615 53.427 52.037 -0.375 0.000 0.627 493 A CB -0.866 17.976 19.000 -0.264 0.000 0.818 493 A HN 0.209 nan 8.150 nan 0.000 0.445 494 V N -0.035 119.664 119.914 -0.358 0.000 2.392 494 V HA -0.265 3.854 4.120 -0.002 0.000 0.249 494 V C 2.549 178.361 176.094 -0.470 0.000 1.059 494 V CA 1.986 64.105 62.300 -0.303 0.000 1.051 494 V CB -0.741 30.998 31.823 -0.140 0.000 0.658 494 V HN 0.560 nan 8.190 nan 0.000 0.455 495 L N -0.695 120.087 121.223 -0.736 0.000 2.027 495 L HA -0.148 4.190 4.340 -0.002 0.000 0.206 495 L C 2.593 179.068 176.870 -0.658 0.000 1.074 495 L CA 1.589 55.994 54.840 -0.725 0.000 0.745 495 L CB -0.605 40.958 42.059 -0.827 0.000 0.898 495 L HN 0.225 nan 8.230 nan 0.000 0.433 496 K N -0.356 119.501 120.400 -0.905 0.000 2.103 496 K HA -0.235 4.083 4.320 -0.002 0.000 0.207 496 K C 2.252 178.594 176.600 -0.430 0.000 1.048 496 K CA 1.367 57.176 56.287 -0.798 0.000 0.930 496 K CB -0.096 31.930 32.500 -0.791 0.000 0.716 496 K HN 0.080 nan 8.250 nan 0.000 0.444 497 R N 0.430 120.716 120.500 -0.357 0.000 2.065 497 R HA -0.087 4.251 4.340 -0.002 0.000 0.224 497 R C 2.567 178.768 176.300 -0.165 0.000 1.161 497 R CA 2.423 58.390 56.100 -0.221 0.000 0.923 497 R CB -0.723 29.471 30.300 -0.178 0.000 0.822 497 R HN 0.357 nan 8.270 nan 0.000 0.437 498 T N -2.120 112.341 114.554 -0.155 0.000 2.809 498 T HA 0.011 4.360 4.350 -0.002 0.000 0.260 498 T C 0.958 175.607 174.700 -0.086 0.000 1.039 498 T CA 0.774 62.819 62.100 -0.092 0.000 1.141 498 T CB -0.143 68.694 68.868 -0.052 0.000 0.869 498 T HN 0.046 nan 8.240 nan 0.000 0.437 499 E N 1.053 121.179 120.200 -0.123 0.000 2.462 499 E HA 0.666 5.015 4.350 -0.002 0.000 0.255 499 E C 1.308 177.882 176.600 -0.043 0.000 1.311 499 E CA -0.026 56.333 56.400 -0.068 0.000 1.629 499 E CB -0.219 29.446 29.700 -0.058 0.000 1.510 499 E HN 0.508 nan 8.360 nan 0.000 0.438 500 A N 0.834 123.620 122.820 -0.056 0.000 1.903 500 A HA -0.281 4.038 4.320 -0.002 0.000 0.219 500 A C 1.702 179.336 177.584 0.083 0.000 1.191 500 A CA 2.083 54.106 52.037 -0.024 0.000 0.638 500 A CB -0.265 18.714 19.000 -0.035 0.000 0.823 500 A HN 0.354 nan 8.150 nan 0.000 0.451 501 D N -0.977 119.455 120.400 0.053 0.000 2.075 501 D HA -0.079 4.559 4.640 -0.002 0.000 0.196 501 D C 2.157 178.499 176.300 0.070 0.000 0.985 501 D CA 0.989 55.024 54.000 0.058 0.000 0.834 501 D CB -0.408 40.410 40.800 0.031 0.000 0.987 501 D HN 0.346 nan 8.370 nan 0.000 0.452 502 R N 0.078 120.616 120.500 0.063 0.000 2.226 502 R HA -0.182 4.157 4.340 -0.002 0.000 0.246 502 R C 2.224 178.576 176.300 0.086 0.000 1.161 502 R CA 0.824 56.961 56.100 0.061 0.000 0.997 502 R CB -0.318 30.019 30.300 0.062 0.000 0.870 502 R HN 0.486 nan 8.270 nan 0.000 0.465 503 W N 0.942 122.188 121.300 -0.090 0.000 2.408 503 W HA -0.126 4.533 4.660 -0.002 0.000 0.311 503 W C 1.986 178.456 176.519 -0.081 0.000 1.190 503 W CA 1.311 58.585 57.345 -0.119 0.000 1.321 503 W CB -0.304 29.052 29.460 -0.173 0.000 1.143 503 W HN 0.093 nan 8.180 nan 0.000 0.501 504 A N 0.862 123.685 122.820 0.006 0.000 1.908 504 A HA -0.335 3.984 4.320 -0.002 0.000 0.218 504 A C 2.004 179.502 177.584 -0.143 0.000 1.181 504 A CA 2.197 54.181 52.037 -0.089 0.000 0.627 504 A CB -1.369 17.648 19.000 0.028 0.000 0.818 504 A HN 0.593 nan 8.150 nan 0.000 0.445 505 Q N -0.805 118.944 119.800 -0.085 0.000 2.181 505 Q HA -0.139 4.199 4.340 -0.002 0.000 0.205 505 Q C 2.132 178.045 176.000 -0.146 0.000 0.980 505 Q CA 1.456 57.209 55.803 -0.083 0.000 0.862 505 Q CB -0.299 28.417 28.738 -0.037 0.000 0.905 505 Q HN 0.659 nan 8.270 nan 0.000 0.429 506 A N 0.140 122.832 122.820 -0.213 0.000 1.929 506 A HA -0.174 4.144 4.320 -0.002 0.000 0.216 506 A C 1.796 179.131 177.584 -0.416 0.000 1.176 506 A CA 1.380 53.255 52.037 -0.271 0.000 0.628 506 A CB -0.455 18.401 19.000 -0.241 0.000 0.816 506 A HN 0.396 nan 8.150 nan 0.000 0.444 507 E N 0.240 120.110 120.200 -0.550 0.000 2.021 507 E HA -0.206 4.142 4.350 -0.002 0.000 0.200 507 E C 2.010 178.237 176.600 -0.623 0.000 1.015 507 E CA 1.670 57.690 56.400 -0.633 0.000 0.824 507 E CB -0.163 29.241 29.700 -0.493 0.000 0.762 507 E HN 0.474 nan 8.360 nan 0.000 0.454 508 E N 0.285 120.320 120.200 -0.275 0.000 2.130 508 E HA -0.239 4.109 4.350 -0.002 0.000 0.196 508 E C 2.028 178.560 176.600 -0.112 0.000 0.998 508 E CA 0.984 57.346 56.400 -0.064 0.000 0.806 508 E CB -0.252 29.441 29.700 -0.010 0.000 0.738 508 E HN 0.423 nan 8.360 nan 0.000 0.459 509 Q N 0.340 120.031 119.800 -0.182 0.000 2.167 509 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 509 Q C 2.112 178.002 176.000 -0.183 0.000 0.970 509 Q CA 1.741 57.454 55.803 -0.150 0.000 0.855 509 Q CB 0.066 28.712 28.738 -0.153 0.000 0.911 509 Q HN 0.268 nan 8.270 nan 0.000 0.438 510 K N -1.375 118.836 120.400 -0.316 0.000 2.098 510 K HA -0.104 4.214 4.320 -0.002 0.000 0.203 510 K C 1.622 178.101 176.600 -0.202 0.000 1.051 510 K CA 0.941 57.034 56.287 -0.323 0.000 0.957 510 K CB -0.459 31.755 32.500 -0.476 0.000 0.738 510 K HN -0.008 nan 8.250 nan 0.000 0.447 511 Y N 2.161 122.394 120.300 -0.111 0.000 2.139 511 Y HA -0.134 4.414 4.550 -0.003 0.000 0.282 511 Y C 1.479 177.338 175.900 -0.069 0.000 1.179 511 Y CA 1.053 59.100 58.100 -0.088 0.000 1.161 511 Y CB -0.903 37.508 38.460 -0.083 0.000 0.970 511 Y HN 0.348 nan 8.280 nan 0.000 0.511 515 E N 0.307 120.535 120.200 0.048 0.000 2.077 515 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 515 E C 1.199 177.823 176.600 0.040 0.000 0.989 515 E CA 1.611 58.031 56.400 0.033 0.000 0.800 515 E CB 0.223 29.935 29.700 0.021 0.000 0.746 515 E HN 0.422 nan 8.360 nan 0.000 0.452 516 N N -0.142 118.579 118.700 0.035 0.000 2.446 516 N HA -0.049 4.690 4.740 -0.002 0.000 0.179 516 N C 0.595 176.126 175.510 0.035 0.000 1.054 516 N CA 0.806 53.872 53.050 0.027 0.000 0.905 516 N CB 0.438 38.934 38.487 0.014 0.000 0.973 516 N HN 0.255 nan 8.380 nan 0.000 0.448 517 E N -1.759 118.474 120.200 0.055 0.000 2.679 517 E HA 0.034 4.383 4.350 -0.002 0.000 0.221 517 E C 0.619 177.262 176.600 0.072 0.000 0.928 517 E CA -0.233 56.195 56.400 0.047 0.000 1.296 517 E CB 0.311 30.026 29.700 0.024 0.000 1.235 517 E HN 0.159 nan 8.360 nan 0.000 0.622 518 Y N 1.594 121.889 120.300 -0.008 0.000 2.070 518 Y HA -0.257 4.293 4.550 0.001 0.000 0.279 518 Y C 2.620 178.518 175.900 -0.004 0.000 1.134 518 Y CA 2.313 60.409 58.100 -0.006 0.000 1.113 518 Y CB -0.304 38.155 38.460 -0.001 0.000 0.981 518 Y HN 0.011 nan 8.280 nan 0.000 0.487 519 S N -0.380 115.430 115.700 0.183 0.000 2.365 519 S HA -0.330 4.139 4.470 -0.002 0.000 0.225 519 S C 2.081 176.658 174.600 -0.038 0.000 1.039 519 S CA 1.954 60.193 58.200 0.064 0.000 1.033 519 S CB -0.595 62.671 63.200 0.109 0.000 0.887 519 S HN 0.641 nan 8.310 nan 0.000 0.447 520 Q N 1.025 120.817 119.800 -0.013 0.000 2.079 520 Q HA 0.093 4.431 4.340 -0.002 0.000 0.200 520 Q C 2.256 178.221 176.000 -0.058 0.000 0.974 520 Q CA 1.613 57.400 55.803 -0.027 0.000 0.840 520 Q CB -0.422 28.311 28.738 -0.008 0.000 0.898 520 Q HN 0.599 nan 8.270 nan 0.000 0.430 521 R N -0.976 119.478 120.500 -0.077 0.000 2.152 521 R HA -0.049 4.290 4.340 -0.002 0.000 0.232 521 R C 2.183 178.396 176.300 -0.145 0.000 1.117 521 R CA 1.053 57.095 56.100 -0.096 0.000 0.981 521 R CB -0.151 30.097 30.300 -0.086 0.000 0.870 521 R HN 0.126 nan 8.270 nan 0.000 0.451 522 V N 0.550 120.331 119.914 -0.223 0.000 2.379 522 V HA -0.161 3.958 4.120 -0.002 0.000 0.245 522 V C 2.298 178.312 176.094 -0.134 0.000 1.044 522 V CA 1.868 64.017 62.300 -0.252 0.000 1.036 522 V CB -0.370 31.202 31.823 -0.419 0.000 0.664 522 V HN 0.379 nan 8.190 nan 0.000 0.453 523 A N -0.352 122.410 122.820 -0.097 0.000 2.019 523 A HA -0.202 4.116 4.320 -0.002 0.000 0.219 523 A C 1.586 179.141 177.584 -0.047 0.000 1.164 523 A CA 1.698 53.701 52.037 -0.057 0.000 0.644 523 A CB -0.517 18.460 19.000 -0.038 0.000 0.805 523 A HN 0.533 nan 8.150 nan 0.000 0.449 524 D N -0.973 119.395 120.400 -0.053 0.000 2.346 524 D HA 0.109 4.748 4.640 -0.002 0.000 0.248 524 D C 1.501 177.776 176.300 -0.041 0.000 1.173 524 D CA 0.467 54.442 54.000 -0.041 0.000 0.878 524 D CB 0.056 40.832 40.800 -0.039 0.000 0.919 524 D HN 0.508 nan 8.370 nan 0.000 0.513 525 R N -1.286 119.186 120.500 -0.046 0.000 2.663 525 R HA 0.255 4.594 4.340 -0.002 0.000 0.199 525 R C 1.663 177.944 176.300 -0.032 0.000 0.870 525 R CA -0.065 56.011 56.100 -0.040 0.000 1.040 525 R CB 0.365 30.634 30.300 -0.052 0.000 1.524 525 R HN 0.071 nan 8.270 nan 0.000 0.643 526 L N 1.089 122.290 121.223 -0.036 0.000 2.395 526 L HA 0.071 4.410 4.340 -0.002 0.000 0.218 526 L C 2.268 179.126 176.870 -0.019 0.000 1.130 526 L CA 0.724 55.548 54.840 -0.026 0.000 0.826 526 L CB -0.127 41.916 42.059 -0.026 0.000 0.941 526 L HN -0.024 nan 8.230 nan 0.000 0.451 527 K N 0.745 121.133 120.400 -0.021 0.000 2.314 527 K HA 0.084 4.403 4.320 -0.002 0.000 0.198 527 K C 1.911 178.502 176.600 -0.014 0.000 1.045 527 K CA 0.981 57.259 56.287 -0.016 0.000 0.988 527 K CB 0.301 32.791 32.500 -0.016 0.000 0.783 527 K HN 0.230 nan 8.250 nan 0.000 0.484 528 A N 0.776 123.586 122.820 -0.016 0.000 1.850 528 A HA -0.083 4.235 4.320 -0.002 0.000 0.212 528 A C 2.032 179.610 177.584 -0.011 0.000 1.208 528 A CA 1.796 53.825 52.037 -0.014 0.000 0.609 528 A CB -0.692 18.299 19.000 -0.016 0.000 0.860 528 A HN 0.384 nan 8.150 nan 0.000 0.448 529 S N -0.993 114.700 115.700 -0.012 0.000 2.555 529 S HA 0.309 4.778 4.470 -0.002 0.000 0.230 529 S C 1.384 175.979 174.600 -0.007 0.000 0.978 529 S CA 1.081 59.276 58.200 -0.009 0.000 0.934 529 S CB -0.692 62.503 63.200 -0.009 0.000 0.766 529 S HN 2.010 nan 8.310 nan 0.000 0.533 530 G N 0.962 109.757 108.800 -0.008 0.000 2.249 530 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.273 530 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.273 530 G C 0.187 175.083 174.900 -0.006 0.000 1.036 530 G CA 0.592 45.688 45.100 -0.007 0.000 0.824 530 G HN 0.613 nan 8.290 nan 0.000 0.504 531 L N 0.576 121.795 121.223 -0.007 0.000 3.066 531 L HA 0.242 4.580 4.340 -0.002 0.000 0.265 531 L C 1.140 178.007 176.870 -0.006 0.000 1.232 531 L CA -0.297 54.540 54.840 -0.005 0.000 1.031 531 L CB 0.456 42.512 42.059 -0.005 0.000 1.379 531 L HN 0.203 nan 8.230 nan 0.000 0.563 532 S N 0.560 116.256 115.700 -0.007 0.000 2.561 532 S HA 0.270 4.739 4.470 -0.002 0.000 0.294 532 S C 1.252 175.850 174.600 -0.002 0.000 1.294 532 S CA 0.952 59.148 58.200 -0.006 0.000 1.055 532 S CB 0.902 64.098 63.200 -0.007 0.000 0.819 532 S HN 0.690 nan 8.310 nan 0.000 0.503 533 G N 2.598 111.398 108.800 -0.000 0.000 2.956 533 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.210 533 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.210 533 G C -0.044 174.858 174.900 0.004 0.000 1.316 533 G CA 0.020 45.121 45.100 0.002 0.000 0.819 533 G HN 0.800 nan 8.290 nan 0.000 0.544 534 D N 2.500 122.902 120.400 0.003 0.000 2.581 534 D HA 0.429 5.068 4.640 -0.002 0.000 0.238 534 D C 1.625 177.929 176.300 0.007 0.000 1.145 534 D CA 1.051 55.053 54.000 0.005 0.000 0.866 534 D CB 0.952 41.754 40.800 0.004 0.000 1.151 534 D HN 0.819 nan 8.370 nan 0.000 0.500 535 A N 4.264 127.090 122.820 0.009 0.000 1.877 535 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 535 A C 1.863 179.456 177.584 0.014 0.000 1.186 535 A CA 1.741 53.786 52.037 0.012 0.000 0.620 535 A CB -0.338 18.670 19.000 0.013 0.000 0.822 535 A HN 0.677 nan 8.150 nan 0.000 0.443 536 D N -0.513 119.895 120.400 0.013 0.000 2.194 536 D HA 0.090 4.728 4.640 -0.002 0.000 0.204 536 D C 1.981 178.289 176.300 0.012 0.000 0.964 536 D CA 1.210 55.219 54.000 0.015 0.000 0.846 536 D CB -0.192 40.616 40.800 0.014 0.000 0.962 536 D HN 0.303 nan 8.370 nan 0.000 0.490 537 A N 0.372 123.197 122.820 0.008 0.000 2.070 537 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 537 A C 1.995 179.579 177.584 -0.001 0.000 1.159 537 A CA 1.334 53.373 52.037 0.003 0.000 0.656 537 A CB -0.427 18.574 19.000 0.001 0.000 0.800 537 A HN 0.322 nan 8.150 nan 0.000 0.453 538 E N -0.838 119.363 120.200 0.002 0.000 2.076 538 E HA -0.133 4.215 4.350 -0.002 0.000 0.190 538 E C 2.199 178.806 176.600 0.012 0.000 0.979 538 E CA 0.839 57.239 56.400 -0.000 0.000 0.807 538 E CB -0.141 29.563 29.700 0.007 0.000 0.761 538 E HN 0.531 nan 8.360 nan 0.000 0.454 539 R N 1.640 122.154 120.500 0.023 0.000 2.115 539 R HA -0.245 4.094 4.340 -0.002 0.000 0.239 539 R C 2.207 178.527 176.300 0.033 0.000 1.133 539 R CA 2.155 58.277 56.100 0.036 0.000 0.935 539 R CB -0.180 30.139 30.300 0.031 0.000 0.853 539 R HN 0.163 nan 8.270 nan 0.000 0.433 540 E N -0.999 119.213 120.200 0.020 0.000 2.072 540 E HA -0.166 4.182 4.350 -0.002 0.000 0.191 540 E C 1.746 178.350 176.600 0.007 0.000 0.985 540 E CA 1.104 57.515 56.400 0.018 0.000 0.801 540 E CB -0.150 29.558 29.700 0.013 0.000 0.750 540 E HN 0.496 nan 8.360 nan 0.000 0.452 541 A N 0.660 123.473 122.820 -0.011 0.000 2.015 541 A HA -0.057 4.261 4.320 -0.002 0.000 0.219 541 A C 2.319 179.855 177.584 -0.080 0.000 1.163 541 A CA 1.479 53.490 52.037 -0.043 0.000 0.646 541 A CB -0.967 18.000 19.000 -0.056 0.000 0.806 541 A HN 0.445 nan 8.150 nan 0.000 0.448 542 G N -0.256 108.515 108.800 -0.050 0.000 2.446 542 G HA2 -0.030 3.928 3.960 -0.002 0.000 0.217 542 G HA3 -0.030 3.928 3.960 -0.002 0.000 0.217 542 G C 1.744 176.698 174.900 0.091 0.000 1.168 542 G CA 1.407 46.499 45.100 -0.013 0.000 0.771 542 G HN 0.781 nan 8.290 nan 0.000 0.551 543 A N 0.163 123.031 122.820 0.080 0.000 1.969 543 A HA -0.022 4.297 4.320 -0.002 0.000 0.218 543 A C 2.322 179.942 177.584 0.060 0.000 1.169 543 A CA 1.843 53.932 52.037 0.085 0.000 0.635 543 A CB -0.352 18.687 19.000 0.065 0.000 0.810 543 A HN 0.457 nan 8.150 nan 0.000 0.445 544 Q N -0.425 119.391 119.800 0.026 0.000 2.167 544 Q HA 0.003 4.342 4.340 -0.002 0.000 0.202 544 Q C 0.769 176.772 176.000 0.006 0.000 0.970 544 Q CA 0.680 56.491 55.803 0.014 0.000 0.855 544 Q CB -0.276 28.461 28.738 -0.003 0.000 0.911 544 Q HN 0.491 nan 8.270 nan 0.000 0.438 548 E N 1.727 121.934 120.200 0.011 0.000 2.208 548 E HA -0.084 4.265 4.350 -0.002 0.000 0.193 548 E C 1.705 178.288 176.600 -0.029 0.000 0.988 548 E CA 2.114 58.513 56.400 -0.003 0.000 0.828 548 E CB 0.063 29.761 29.700 -0.003 0.000 0.763 548 E HN 0.326 nan 8.360 nan 0.000 0.478 549 T N -1.811 112.721 114.554 -0.036 0.000 2.896 549 T HA -0.044 4.304 4.350 -0.002 0.000 0.263 549 T C 1.556 176.148 174.700 -0.179 0.000 1.050 549 T CA 1.107 63.159 62.100 -0.080 0.000 1.140 549 T CB -0.275 68.565 68.868 -0.048 0.000 0.877 549 T HN 0.207 nan 8.240 nan 0.000 0.457 550 E N 0.779 120.868 120.200 -0.184 0.000 2.106 550 E HA -0.184 4.164 4.350 -0.002 0.000 0.192 550 E C 2.367 178.786 176.600 -0.301 0.000 0.984 550 E CA 1.323 57.509 56.400 -0.356 0.000 0.806 550 E CB -0.215 29.402 29.700 -0.138 0.000 0.750 550 E HN 0.560 nan 8.360 nan 0.000 0.458 551 Q N 1.521 121.269 119.800 -0.087 0.000 2.050 551 Q HA -0.214 4.125 4.340 -0.002 0.000 0.202 551 Q C 1.991 177.975 176.000 -0.027 0.000 0.980 551 Q CA 1.821 57.624 55.803 0.000 0.000 0.840 551 Q CB -0.077 28.679 28.738 0.030 0.000 0.898 551 Q HN 0.271 nan 8.270 nan 0.000 0.424 552 Q N -0.588 119.172 119.800 -0.067 0.000 2.119 552 Q HA -0.112 4.227 4.340 -0.002 0.000 0.201 552 Q C 1.921 177.868 176.000 -0.089 0.000 0.972 552 Q CA 1.030 56.799 55.803 -0.056 0.000 0.847 552 Q CB -0.040 28.666 28.738 -0.054 0.000 0.903 552 Q HN 0.413 nan 8.270 nan 0.000 0.433 553 I N -0.067 120.374 120.570 -0.215 0.000 2.113 553 I HA -0.262 3.906 4.170 -0.002 0.000 0.238 553 I C 2.099 178.147 176.117 -0.116 0.000 1.070 553 I CA 1.711 62.844 61.300 -0.279 0.000 1.332 553 I CB -1.307 36.348 38.000 -0.574 0.000 1.044 553 I HN 0.195 nan 8.210 nan 0.000 0.402 554 Y N 0.606 120.904 120.300 -0.003 0.000 2.314 554 Y HA -0.051 4.498 4.550 -0.001 0.000 0.293 554 Y C 2.685 178.671 175.900 0.142 0.000 1.129 554 Y CA 0.580 58.725 58.100 0.076 0.000 1.201 554 Y CB -1.002 37.556 38.460 0.164 0.000 0.999 554 Y HN 0.154 nan 8.280 nan 0.000 0.541 555 R N 0.509 121.148 120.500 0.231 0.000 2.080 555 R HA -0.282 4.057 4.340 -0.002 0.000 0.236 555 R C 2.220 178.609 176.300 0.148 0.000 1.137 555 R CA 2.075 58.276 56.100 0.167 0.000 0.943 555 R CB -0.257 30.099 30.300 0.092 0.000 0.846 555 R HN 0.260 nan 8.270 nan 0.000 0.431 556 Q N 0.733 120.592 119.800 0.100 0.000 2.112 556 Q HA -0.171 4.167 4.340 -0.002 0.000 0.206 556 Q C 2.013 178.085 176.000 0.120 0.000 0.987 556 Q CA 1.690 57.540 55.803 0.078 0.000 0.858 556 Q CB -0.472 28.284 28.738 0.030 0.000 0.905 556 Q HN 0.402 nan 8.270 nan 0.000 0.420 557 L N -0.333 120.987 121.223 0.162 0.000 2.056 557 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 557 L C 1.764 178.808 176.870 0.289 0.000 1.078 557 L CA 2.235 57.194 54.840 0.199 0.000 0.749 557 L CB -1.008 41.188 42.059 0.228 0.000 0.901 557 L HN 0.358 nan 8.230 nan 0.000 0.433 558 T N -0.099 114.687 114.554 0.387 0.000 2.643 558 T HA -0.195 4.154 4.350 -0.002 0.000 0.264 558 T C 1.440 176.321 174.700 0.302 0.000 1.045 558 T CA 1.571 63.976 62.100 0.509 0.000 1.155 558 T CB -0.371 68.768 68.868 0.450 0.000 0.863 558 T HN 0.319 nan 8.240 nan 0.000 0.420 559 D N 0.984 121.498 120.400 0.189 0.000 2.191 559 D HA -0.150 4.489 4.640 -0.002 0.000 0.190 559 D C 2.189 178.563 176.300 0.123 0.000 1.007 559 D CA 1.492 55.563 54.000 0.118 0.000 0.865 559 D CB -0.282 40.569 40.800 0.086 0.000 0.929 559 D HN 0.561 nan 8.370 nan 0.000 0.447 560 E N -0.414 119.869 120.200 0.139 0.000 2.046 560 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 560 E C 2.265 178.956 176.600 0.152 0.000 0.982 560 E CA 0.491 56.963 56.400 0.121 0.000 0.800 560 E CB 0.164 29.926 29.700 0.103 0.000 0.756 560 E HN 0.073 nan 8.360 nan 0.000 0.449 561 V N 1.543 121.591 119.914 0.223 0.000 2.809 561 V HA -0.178 3.941 4.120 -0.002 0.000 0.256 561 V C 2.100 178.358 176.094 0.274 0.000 1.080 561 V CA 1.133 63.586 62.300 0.256 0.000 1.102 561 V CB -0.360 31.634 31.823 0.285 0.000 0.705 561 V HN 0.268 nan 8.190 nan 0.000 0.475 562 L N 0.168 121.542 121.223 0.252 0.000 2.179 562 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 562 L C 2.767 179.697 176.870 0.100 0.000 1.096 562 L CA 1.170 56.103 54.840 0.154 0.000 0.779 562 L CB -0.838 41.260 42.059 0.066 0.000 0.922 562 L HN 0.346 nan 8.230 nan 0.000 0.443 563 A N 0.600 123.475 122.820 0.093 0.000 1.986 563 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 563 A C 2.226 179.850 177.584 0.067 0.000 1.171 563 A CA 1.570 53.648 52.037 0.067 0.000 0.640 563 A CB -0.642 18.395 19.000 0.062 0.000 0.811 563 A HN 0.313 nan 8.150 nan 0.000 0.451 564 L N -1.135 120.140 121.223 0.086 0.000 2.012 564 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 564 L C 1.646 178.559 176.870 0.073 0.000 1.073 564 L CA 1.460 56.348 54.840 0.080 0.000 0.748 564 L CB -0.361 41.755 42.059 0.094 0.000 0.891 564 L HN 0.290 nan 8.230 nan 0.000 0.431 565 R N 0.000 120.551 120.500 0.085 0.000 2.786 565 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 565 R CA 0.000 56.143 56.100 0.072 0.000 0.921 565 R CB 0.000 30.357 30.300 0.095 0.000 0.687 565 R HN 0.000 nan 8.270 nan 0.000 0.535