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 3g5d_1_A DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG XXXEVWMGTW NGTTRVAIKT LXXXXXSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGCL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LARLXXXXXX XXXXXXXFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.639 176.600 0.065 0.000 0.988 257 K CA 0.000 56.320 56.287 0.055 0.000 0.838 257 K CB 0.000 32.533 32.500 0.055 0.000 1.064 258 D N 0.257 120.713 120.400 0.093 0.000 2.529 258 D HA 0.374 5.026 4.640 0.021 0.000 0.273 258 D C 0.718 177.079 176.300 0.102 0.000 1.197 258 D CA -0.563 53.502 54.000 0.107 0.000 1.070 258 D CB 0.608 41.505 40.800 0.162 0.000 1.134 258 D HN 0.449 nan 8.370 nan 0.000 0.590 259 A N -1.104 121.746 122.820 0.051 0.000 2.235 259 A HA 0.067 4.399 4.320 0.021 0.000 0.208 259 A C 1.283 178.832 177.584 -0.057 0.000 1.172 259 A CA -0.089 51.930 52.037 -0.030 0.000 0.786 259 A CB -1.059 17.873 19.000 -0.114 0.000 0.804 259 A HN 0.622 nan 8.150 nan 0.000 0.479 260 W N -0.003 121.313 121.300 0.027 0.000 2.863 260 W HA 0.208 4.879 4.660 0.019 0.000 0.258 260 W C 0.923 177.449 176.519 0.012 0.000 1.298 260 W CA 0.179 57.535 57.345 0.018 0.000 1.451 260 W CB 0.267 29.726 29.460 -0.002 0.000 1.107 260 W HN 0.291 nan 8.180 nan 0.000 0.641 261 E N 1.997 122.331 120.200 0.223 0.000 2.413 261 E HA 0.202 4.565 4.350 0.021 0.000 0.263 261 E C -0.174 176.505 176.600 0.131 0.000 1.015 261 E CA 0.263 56.751 56.400 0.146 0.000 0.916 261 E CB 0.181 29.948 29.700 0.111 0.000 0.947 261 E HN 0.250 nan 8.360 nan 0.000 0.440 262 I N 0.274 120.916 120.570 0.120 0.000 3.074 262 I HA 0.657 4.839 4.170 0.021 0.000 0.310 262 I C -2.455 173.736 176.117 0.123 0.000 1.153 262 I CA -2.875 58.510 61.300 0.142 0.000 0.993 262 I CB 2.249 40.353 38.000 0.172 0.000 1.237 262 I HN 0.314 nan 8.210 nan 0.000 0.443 263 P HA 0.225 nan 4.420 nan 0.000 0.275 263 P C 0.076 177.446 177.300 0.116 0.000 1.227 263 P CA -0.452 62.713 63.100 0.107 0.000 0.781 263 P CB 0.888 32.642 31.700 0.091 0.000 0.906 264 R N 2.445 123.013 120.500 0.113 0.000 2.193 264 R HA -0.123 4.230 4.340 0.021 0.000 0.229 264 R C 0.870 177.210 176.300 0.066 0.000 1.110 264 R CA 1.084 57.258 56.100 0.124 0.000 0.988 264 R CB -0.568 29.840 30.300 0.181 0.000 0.871 264 R HN 0.342 nan 8.270 nan 0.000 0.458 265 E N 1.885 122.125 120.200 0.066 0.000 2.150 265 E HA -0.126 4.236 4.350 0.021 0.000 0.193 265 E C 1.886 178.519 176.600 0.055 0.000 0.985 265 E CA 1.535 57.962 56.400 0.045 0.000 0.814 265 E CB -0.215 29.510 29.700 0.042 0.000 0.752 265 E HN 0.564 nan 8.360 nan 0.000 0.466 266 S N 0.374 116.135 115.700 0.102 0.000 2.603 266 S HA 0.023 4.506 4.470 0.021 0.000 0.229 266 S C 0.994 175.713 174.600 0.198 0.000 0.972 266 S CA 0.088 58.386 58.200 0.164 0.000 0.935 266 S CB -0.317 63.048 63.200 0.275 0.000 0.769 266 S HN 0.078 nan 8.310 nan 0.000 0.536 267 L N 1.940 123.211 121.223 0.081 0.000 2.280 267 L HA 0.608 4.961 4.340 0.021 0.000 0.287 267 L C 0.505 177.336 176.870 -0.066 0.000 1.023 267 L CA -0.606 54.236 54.840 0.003 0.000 0.819 267 L CB 1.318 43.284 42.059 -0.155 0.000 1.212 267 L HN 0.225 nan 8.230 nan 0.000 0.420 268 R N 4.307 124.792 120.500 -0.025 0.000 2.233 268 R HA 0.569 4.922 4.340 0.021 0.000 0.334 268 R C -0.896 175.362 176.300 -0.070 0.000 1.037 268 R CA -0.590 55.480 56.100 -0.051 0.000 0.920 268 R CB 0.172 30.466 30.300 -0.010 0.000 1.137 268 R HN 0.463 nan 8.270 nan 0.000 0.492 269 L N 1.949 123.077 121.223 -0.159 0.000 2.380 269 L HA 0.301 4.654 4.340 0.021 0.000 0.273 269 L C 1.022 177.891 176.870 -0.001 0.000 1.138 269 L CA 0.483 55.228 54.840 -0.158 0.000 0.832 269 L CB 1.405 43.144 42.059 -0.533 0.000 1.124 269 L HN 0.874 nan 8.230 nan 0.000 0.454 270 E N 1.363 121.685 120.200 0.204 0.000 3.045 270 E HA 0.253 4.616 4.350 0.021 0.000 0.219 270 E C -0.781 176.035 176.600 0.360 0.000 1.168 270 E CA -0.396 56.135 56.400 0.218 0.000 1.067 270 E CB 0.339 30.096 29.700 0.095 0.000 2.714 270 E HN 0.226 nan 8.360 nan 0.000 0.562 271 V N 3.033 123.076 119.914 0.216 0.000 2.432 271 V HA 0.148 4.280 4.120 0.021 0.000 0.275 271 V C 0.005 176.016 176.094 -0.139 0.000 1.043 271 V CA -0.364 61.965 62.300 0.050 0.000 0.925 271 V CB 1.073 32.891 31.823 -0.009 0.000 0.985 271 V HN 0.182 nan 8.190 nan 0.000 0.466 272 K N 3.308 123.343 120.400 -0.610 0.000 2.379 272 K HA 0.207 4.540 4.320 0.021 0.000 0.284 272 K C 0.057 176.346 176.600 -0.520 0.000 1.044 272 K CA -0.515 55.069 56.287 -1.172 0.000 0.974 272 K CB 0.766 32.462 32.500 -1.340 0.000 0.962 272 K HN 0.436 nan 8.250 nan 0.000 0.474 273 L N 2.707 123.684 121.223 -0.410 0.000 2.349 273 L HA 0.309 4.662 4.340 0.021 0.000 0.200 273 L C 1.037 177.818 176.870 -0.147 0.000 1.064 273 L CA 0.942 55.684 54.840 -0.164 0.000 0.821 273 L CB -0.216 41.827 42.059 -0.026 0.000 1.027 273 L HN 0.826 nan 8.230 nan 0.000 0.476 274 G N -1.722 106.973 108.800 -0.175 0.000 2.695 274 G HA2 0.613 4.585 3.960 0.021 0.000 0.290 274 G HA3 0.613 4.585 3.960 0.021 0.000 0.290 274 G C -1.447 173.392 174.900 -0.102 0.000 1.410 274 G CA -0.274 44.762 45.100 -0.107 0.000 0.844 274 G HN -0.098 nan 8.290 nan 0.000 0.478 275 Q N -1.286 118.485 119.800 -0.049 0.000 2.501 275 Q HA 0.700 5.053 4.340 0.021 0.000 0.288 275 Q C -0.314 175.690 176.000 0.006 0.000 1.051 275 Q CA -0.334 55.462 55.803 -0.011 0.000 0.788 275 Q CB 2.981 31.707 28.738 -0.020 0.000 1.469 275 Q HN 1.577 nan 8.270 nan 0.000 0.416 281 V N 2.728 122.724 119.914 0.137 0.000 2.628 281 V HA 0.599 4.732 4.120 0.021 0.000 0.306 281 V C -0.534 175.614 176.094 0.089 0.000 1.045 281 V CA -0.533 61.883 62.300 0.194 0.000 0.905 281 V CB 1.544 33.443 31.823 0.126 0.000 0.997 281 V HN 0.385 nan 8.190 nan 0.000 0.436 282 W N 3.144 124.482 121.300 0.063 0.000 2.761 282 W HA 0.731 5.404 4.660 0.021 0.000 0.340 282 W C 0.041 176.572 176.519 0.020 0.000 1.072 282 W CA -0.720 56.645 57.345 0.034 0.000 1.215 282 W CB 1.928 31.393 29.460 0.007 0.000 1.420 282 W HN 0.517 nan 8.180 nan 0.000 0.519 283 M N 2.880 122.587 119.600 0.178 0.000 2.249 283 M HA 0.754 5.246 4.480 0.021 0.000 0.351 283 M C 0.196 176.513 176.300 0.029 0.000 1.180 283 M CA 0.697 55.981 55.300 -0.028 0.000 1.127 283 M CB 0.743 33.177 32.600 -0.275 0.000 1.546 283 M HN 0.591 nan 8.290 nan 0.000 0.461 284 G N 1.885 110.665 108.800 -0.033 0.000 2.588 284 G HA2 0.592 4.565 3.960 0.021 0.000 0.281 284 G HA3 0.592 4.565 3.960 0.021 0.000 0.281 284 G C -1.674 173.240 174.900 0.023 0.000 1.223 284 G CA -0.587 44.519 45.100 0.009 0.000 0.871 284 G HN 0.663 nan 8.290 nan 0.000 0.492 285 T N -0.404 114.188 114.554 0.062 0.000 2.909 285 T HA 0.524 4.886 4.350 0.021 0.000 0.299 285 T C -2.023 172.799 174.700 0.203 0.000 1.073 285 T CA -0.205 61.961 62.100 0.109 0.000 0.999 285 T CB 2.472 71.373 68.868 0.055 0.000 1.098 285 T HN 0.679 nan 8.240 nan 0.000 0.477 286 W N 3.315 124.626 121.300 0.018 0.000 2.600 286 W HA 0.508 5.180 4.660 0.020 0.000 0.325 286 W C -0.383 176.135 176.519 -0.002 0.000 1.034 286 W CA -1.076 56.279 57.345 0.017 0.000 1.226 286 W CB 0.177 29.672 29.460 0.059 0.000 1.379 286 W HN 0.740 nan 8.180 nan 0.000 0.466 287 N N 3.837 122.454 118.700 -0.137 0.000 2.725 287 N HA -0.194 4.558 4.740 0.021 0.000 0.249 287 N C 1.136 176.547 175.510 -0.165 0.000 1.103 287 N CA 2.324 55.215 53.050 -0.266 0.000 0.707 287 N CB -1.404 36.728 38.487 -0.590 0.000 1.043 287 N HN 1.395 nan 8.380 nan 0.000 0.553 288 G N -2.435 106.326 108.800 -0.066 0.000 2.353 288 G HA2 -0.428 3.545 3.960 0.021 0.000 0.258 288 G HA3 -0.428 3.545 3.960 0.021 0.000 0.258 288 G C 0.968 175.839 174.900 -0.048 0.000 1.013 288 G CA 1.430 46.503 45.100 -0.045 0.000 0.622 288 G HN 0.514 nan 8.290 nan 0.000 0.535 289 T N 0.342 114.845 114.554 -0.085 0.000 2.985 289 T HA 0.319 4.681 4.350 0.021 0.000 0.254 289 T C 0.681 175.358 174.700 -0.038 0.000 1.021 289 T CA 1.176 63.233 62.100 -0.071 0.000 0.957 289 T CB 0.626 69.429 68.868 -0.109 0.000 1.047 289 T HN 0.464 nan 8.240 nan 0.000 0.511 290 T N 2.747 117.292 114.554 -0.015 0.000 2.788 290 T HA 0.468 4.831 4.350 0.021 0.000 0.296 290 T C -0.198 174.606 174.700 0.174 0.000 1.009 290 T CA -0.776 61.370 62.100 0.076 0.000 0.949 290 T CB 1.859 70.769 68.868 0.069 0.000 0.946 290 T HN 0.019 nan 8.240 nan 0.000 0.453 291 R N 3.227 123.821 120.500 0.156 0.000 2.480 291 R HA 0.322 4.674 4.340 0.021 0.000 0.303 291 R C -0.169 176.290 176.300 0.266 0.000 0.985 291 R CA 0.037 56.226 56.100 0.148 0.000 1.051 291 R CB -0.473 29.903 30.300 0.127 0.000 0.935 291 R HN 0.591 nan 8.270 nan 0.000 0.410 292 V N 0.963 121.005 119.914 0.214 0.000 3.141 292 V HA 0.962 5.095 4.120 0.021 0.000 0.312 292 V C -0.691 175.505 176.094 0.169 0.000 1.157 292 V CA -0.885 61.571 62.300 0.260 0.000 1.041 292 V CB 1.976 33.978 31.823 0.298 0.000 1.071 292 V HN 0.830 nan 8.190 nan 0.000 0.441 293 A N 2.073 124.998 122.820 0.176 0.000 2.337 293 A HA 0.945 5.278 4.320 0.021 0.000 0.329 293 A C -0.769 176.887 177.584 0.119 0.000 1.146 293 A CA -0.714 51.432 52.037 0.182 0.000 0.800 293 A CB 0.882 20.018 19.000 0.227 0.000 1.220 293 A HN 0.943 nan 8.150 nan 0.000 0.472 294 I N 1.431 122.096 120.570 0.159 0.000 2.447 294 I HA 0.361 4.543 4.170 0.021 0.000 0.287 294 I C -0.088 176.180 176.117 0.251 0.000 1.023 294 I CA -0.317 61.068 61.300 0.141 0.000 1.083 294 I CB 2.165 40.177 38.000 0.019 0.000 1.245 294 I HN 0.655 nan 8.210 nan 0.000 0.434 295 K N 5.751 126.307 120.400 0.260 0.000 2.347 295 K HA 0.375 4.708 4.320 0.021 0.000 0.262 295 K C 0.057 176.944 176.600 0.478 0.000 1.052 295 K CA -0.391 56.100 56.287 0.341 0.000 0.946 295 K CB 0.902 33.558 32.500 0.259 0.000 1.220 295 K HN 0.780 nan 8.250 nan 0.000 0.450 296 T N 1.284 116.083 114.554 0.408 0.000 2.813 296 T HA 0.172 4.535 4.350 0.021 0.000 0.297 296 T C 0.326 174.984 174.700 -0.069 0.000 1.036 296 T CA -0.881 61.357 62.100 0.229 0.000 1.044 296 T CB 0.806 69.798 68.868 0.207 0.000 0.993 296 T HN 0.402 nan 8.240 nan 0.000 0.535 304 P HA 0.322 nan 4.420 nan 0.000 0.267 304 P C 0.403 177.760 177.300 0.095 0.000 1.289 304 P CA 0.117 63.239 63.100 0.037 0.000 0.866 304 P CB 0.268 31.960 31.700 -0.013 0.000 1.309 305 E N 0.241 120.476 120.200 0.058 0.000 2.318 305 E HA 0.141 4.503 4.350 0.021 0.000 0.193 305 E C 1.958 178.584 176.600 0.043 0.000 0.998 305 E CA 0.649 57.075 56.400 0.044 0.000 0.859 305 E CB -0.242 29.472 29.700 0.022 0.000 0.812 305 E HN 0.179 nan 8.360 nan 0.000 0.492 306 A N 0.613 123.467 122.820 0.057 0.000 2.016 306 A HA -0.041 4.292 4.320 0.021 0.000 0.217 306 A C 1.797 179.424 177.584 0.072 0.000 1.162 306 A CA 0.400 52.464 52.037 0.045 0.000 0.662 306 A CB -0.456 18.567 19.000 0.037 0.000 0.812 306 A HN 0.312 nan 8.150 nan 0.000 0.450 307 F N 0.331 120.258 119.950 -0.037 0.000 2.259 307 F HA 0.031 4.571 4.527 0.022 0.000 0.298 307 F C 1.643 177.417 175.800 -0.042 0.000 1.088 307 F CA 1.183 59.160 58.000 -0.039 0.000 1.358 307 F CB -0.041 38.934 39.000 -0.042 0.000 1.040 307 F HN 0.116 nan 8.300 nan 0.000 0.505 308 L N -0.351 120.862 121.223 -0.016 0.000 2.341 308 L HA -0.095 4.257 4.340 0.021 0.000 0.214 308 L C 2.346 179.135 176.870 -0.135 0.000 1.115 308 L CA 0.666 55.444 54.840 -0.104 0.000 0.820 308 L CB -0.594 41.460 42.059 -0.008 0.000 0.944 308 L HN 0.179 nan 8.230 nan 0.000 0.452 309 Q N 0.268 120.011 119.800 -0.094 0.000 2.226 309 Q HA -0.277 4.076 4.340 0.021 0.000 0.204 309 Q C 2.040 177.971 176.000 -0.115 0.000 0.975 309 Q CA 1.673 57.428 55.803 -0.079 0.000 0.866 309 Q CB 0.129 28.842 28.738 -0.043 0.000 0.915 309 Q HN 0.495 nan 8.270 nan 0.000 0.440 310 E N -0.498 119.597 120.200 -0.176 0.000 2.047 310 E HA -0.200 4.163 4.350 0.021 0.000 0.191 310 E C 1.769 178.235 176.600 -0.224 0.000 0.987 310 E CA 1.038 57.328 56.400 -0.183 0.000 0.799 310 E CB -0.147 29.406 29.700 -0.245 0.000 0.752 310 E HN 0.399 nan 8.360 nan 0.000 0.449 311 A N 0.848 123.497 122.820 -0.285 0.000 1.972 311 A HA -0.207 4.126 4.320 0.021 0.000 0.219 311 A C 2.151 179.542 177.584 -0.322 0.000 1.169 311 A CA 1.335 53.177 52.037 -0.324 0.000 0.635 311 A CB -0.441 18.374 19.000 -0.308 0.000 0.810 311 A HN 0.277 nan 8.150 nan 0.000 0.446 312 Q N -0.117 119.552 119.800 -0.219 0.000 2.030 312 Q HA -0.144 4.209 4.340 0.021 0.000 0.204 312 Q C 2.357 178.264 176.000 -0.154 0.000 0.986 312 Q CA 1.750 57.458 55.803 -0.158 0.000 0.843 312 Q CB -1.136 27.554 28.738 -0.080 0.000 0.904 312 Q HN 0.470 nan 8.270 nan 0.000 0.420 313 V N 1.126 120.957 119.914 -0.138 0.000 2.287 313 V HA -0.277 3.855 4.120 0.021 0.000 0.248 313 V C 2.399 178.284 176.094 -0.349 0.000 1.053 313 V CA 1.932 64.140 62.300 -0.153 0.000 1.027 313 V CB -0.562 31.204 31.823 -0.095 0.000 0.646 313 V HN 0.348 nan 8.190 nan 0.000 0.447 314 M N -0.916 118.432 119.600 -0.420 0.000 2.279 314 M HA -0.177 4.315 4.480 0.021 0.000 0.264 314 M C 2.146 178.138 176.300 -0.514 0.000 1.062 314 M CA 1.589 56.565 55.300 -0.539 0.000 1.099 314 M CB -0.367 31.933 32.600 -0.500 0.000 1.394 314 M HN 0.262 nan 8.290 nan 0.000 0.426 315 K N 0.102 120.188 120.400 -0.523 0.000 2.148 315 K HA -0.131 4.202 4.320 0.021 0.000 0.204 315 K C 1.782 178.326 176.600 -0.094 0.000 1.050 315 K CA 1.085 57.075 56.287 -0.495 0.000 0.942 315 K CB 0.020 32.239 32.500 -0.468 0.000 0.724 315 K HN 0.133 nan 8.250 nan 0.000 0.446 316 K N 0.357 120.686 120.400 -0.118 0.000 2.305 316 K HA 0.097 4.429 4.320 0.021 0.000 0.199 316 K C 0.146 176.718 176.600 -0.047 0.000 1.047 316 K CA 0.404 56.675 56.287 -0.027 0.000 0.976 316 K CB 0.263 32.770 32.500 0.012 0.000 0.765 316 K HN -0.002 nan 8.250 nan 0.000 0.474 317 L N 1.133 122.259 121.223 -0.162 0.000 2.295 317 L HA 0.436 4.789 4.340 0.021 0.000 0.285 317 L C -0.264 176.583 176.870 -0.037 0.000 1.035 317 L CA -0.686 54.115 54.840 -0.065 0.000 0.806 317 L CB 1.489 43.365 42.059 -0.305 0.000 1.214 317 L HN -0.026 nan 8.230 nan 0.000 0.426 318 R N 3.520 124.028 120.500 0.012 0.000 2.531 318 R HA 0.416 4.769 4.340 0.021 0.000 0.293 318 R C -1.688 174.354 176.300 -0.430 0.000 1.124 318 R CA -0.509 55.518 56.100 -0.121 0.000 0.945 318 R CB 1.069 31.382 30.300 0.021 0.000 1.195 318 R HN 0.726 nan 8.270 nan 0.000 0.433 319 H N 2.861 121.613 119.070 -0.531 0.000 3.079 319 H HA 0.038 4.605 4.556 0.018 0.000 0.356 319 H C 0.090 175.263 175.328 -0.259 0.000 1.221 319 H CA -0.111 55.592 56.048 -0.576 0.000 1.185 319 H CB 1.984 31.144 29.762 -1.002 0.000 1.882 319 H HN 0.828 nan 8.280 nan 0.000 0.543 320 E N 2.095 121.933 120.200 -0.604 0.000 2.273 320 E HA -0.155 4.208 4.350 0.021 0.000 0.198 320 E C 0.157 176.709 176.600 -0.080 0.000 1.002 320 E CA 1.084 57.309 56.400 -0.291 0.000 0.828 320 E CB 0.218 29.736 29.700 -0.304 0.000 0.747 320 E HN 0.195 nan 8.360 nan 0.000 0.491 321 K N 0.217 120.697 120.400 0.134 0.000 2.455 321 K HA 0.272 4.604 4.320 0.021 0.000 0.206 321 K C -0.741 175.957 176.600 0.163 0.000 1.027 321 K CA -0.248 56.149 56.287 0.182 0.000 1.113 321 K CB 0.786 33.427 32.500 0.234 0.000 0.850 321 K HN 0.071 nan 8.250 nan 0.000 0.503 322 L N 0.685 121.993 121.223 0.142 0.000 2.362 322 L HA 0.310 4.663 4.340 0.021 0.000 0.275 322 L C -0.198 176.723 176.870 0.085 0.000 0.998 322 L CA -0.915 54.022 54.840 0.160 0.000 0.820 322 L CB 1.939 44.072 42.059 0.122 0.000 1.270 322 L HN -0.233 nan 8.230 nan 0.000 0.415 323 V N 2.765 122.757 119.914 0.130 0.000 2.584 323 V HA -0.051 4.082 4.120 0.021 0.000 0.303 323 V C 0.441 176.510 176.094 -0.043 0.000 1.035 323 V CA -0.005 62.317 62.300 0.036 0.000 1.172 323 V CB 0.458 32.318 31.823 0.061 0.000 0.896 323 V HN 0.774 nan 8.190 nan 0.000 0.486 324 Q N 4.296 124.028 119.800 -0.113 0.000 2.314 324 Q HA 0.339 4.691 4.340 0.021 0.000 0.257 324 Q C -0.681 175.179 176.000 -0.233 0.000 0.975 324 Q CA -0.393 55.337 55.803 -0.121 0.000 0.933 324 Q CB 1.111 29.848 28.738 -0.002 0.000 1.195 324 Q HN 0.650 nan 8.270 nan 0.000 0.426 325 L N 5.435 126.549 121.223 -0.182 0.000 2.559 325 L HA -0.023 4.329 4.340 0.021 0.000 0.274 325 L C -0.435 176.532 176.870 0.162 0.000 1.205 325 L CA 0.988 55.704 54.840 -0.207 0.000 0.907 325 L CB 0.110 41.861 42.059 -0.513 0.000 1.153 325 L HN 0.748 nan 8.230 nan 0.000 0.490 326 Y N 4.212 124.536 120.300 0.040 0.000 2.500 326 Y HA 0.614 5.177 4.550 0.020 0.000 0.284 326 Y C 0.933 176.862 175.900 0.048 0.000 1.118 326 Y CA -0.073 58.078 58.100 0.085 0.000 1.241 326 Y CB -0.209 38.163 38.460 -0.147 0.000 1.171 326 Y HN 0.685 nan 8.280 nan 0.000 0.540 327 A N -0.462 122.403 122.820 0.073 0.000 2.590 327 A HA 0.609 4.941 4.320 0.021 0.000 0.294 327 A C -1.605 175.959 177.584 -0.033 0.000 1.046 327 A CA -0.295 51.741 52.037 -0.001 0.000 0.684 327 A CB 0.523 19.257 19.000 -0.442 0.000 1.279 327 A HN 0.105 nan 8.150 nan 0.000 0.415 328 V N -1.235 118.704 119.914 0.041 0.000 2.769 328 V HA 0.908 5.041 4.120 0.021 0.000 0.312 328 V C -0.688 175.449 176.094 0.072 0.000 1.061 328 V CA -0.814 61.504 62.300 0.029 0.000 0.931 328 V CB 1.716 33.544 31.823 0.007 0.000 1.010 328 V HN 1.057 nan 8.190 nan 0.000 0.433 329 V N 3.140 123.115 119.914 0.102 0.000 2.266 329 V HA 0.325 4.458 4.120 0.021 0.000 0.271 329 V C 1.144 177.271 176.094 0.054 0.000 1.032 329 V CA 0.607 62.975 62.300 0.113 0.000 0.806 329 V CB 0.576 32.542 31.823 0.239 0.000 1.052 329 V HN 1.109 nan 8.190 nan 0.000 0.449 330 S N 2.945 118.673 115.700 0.047 0.000 2.603 330 S HA 0.107 4.589 4.470 0.021 0.000 0.220 330 S C 0.581 175.189 174.600 0.012 0.000 0.967 330 S CA 0.262 58.481 58.200 0.032 0.000 0.920 330 S CB 0.011 63.234 63.200 0.038 0.000 0.773 330 S HN 0.751 nan 8.310 nan 0.000 0.529 331 E N 1.799 121.997 120.200 -0.003 0.000 2.183 331 E HA 0.322 4.685 4.350 0.021 0.000 0.271 331 E C -0.800 175.758 176.600 -0.070 0.000 0.919 331 E CA -0.540 55.847 56.400 -0.021 0.000 0.781 331 E CB 1.162 30.860 29.700 -0.003 0.000 1.140 331 E HN 0.364 nan 8.360 nan 0.000 0.402 332 E N 4.146 124.297 120.200 -0.082 0.000 2.414 332 E HA 0.102 4.464 4.350 0.021 0.000 0.263 332 E C -1.807 174.719 176.600 -0.124 0.000 1.000 332 E CA -1.321 55.000 56.400 -0.131 0.000 0.914 332 E CB 0.002 29.640 29.700 -0.104 0.000 0.948 332 E HN 0.327 nan 8.360 nan 0.000 0.444 333 P HA 0.094 nan 4.420 nan 0.000 0.271 333 P C -0.479 176.439 177.300 -0.638 0.000 1.220 333 P CA 0.228 63.116 63.100 -0.354 0.000 0.768 333 P CB 0.522 32.036 31.700 -0.310 0.000 0.848 334 I N 3.533 123.762 120.570 -0.568 0.000 2.532 334 I HA 0.279 4.462 4.170 0.021 0.000 0.292 334 I C 0.003 175.760 176.117 -0.600 0.000 1.014 334 I CA -0.593 60.453 61.300 -0.423 0.000 1.340 334 I CB 0.396 38.349 38.000 -0.079 0.000 1.422 334 I HN 0.337 nan 8.210 nan 0.000 0.528 335 Y N 4.580 124.955 120.300 0.126 0.000 2.504 335 Y HA 0.582 5.144 4.550 0.021 0.000 0.344 335 Y C -0.384 175.569 175.900 0.089 0.000 1.023 335 Y CA -0.875 57.298 58.100 0.122 0.000 1.020 335 Y CB 1.764 40.239 38.460 0.026 0.000 1.282 335 Y HN 0.257 nan 8.280 nan 0.000 0.454 336 I N 3.447 124.157 120.570 0.234 0.000 2.412 336 I HA 0.569 4.752 4.170 0.021 0.000 0.296 336 I C -0.923 175.209 176.117 0.025 0.000 0.987 336 I CA -1.118 60.203 61.300 0.034 0.000 1.180 336 I CB 1.607 39.538 38.000 -0.115 0.000 1.340 336 I HN 0.250 nan 8.210 nan 0.000 0.455 337 V N 4.085 123.964 119.914 -0.058 0.000 2.604 337 V HA 0.654 4.787 4.120 0.021 0.000 0.305 337 V C 0.063 176.076 176.094 -0.135 0.000 1.043 337 V CA -0.407 61.841 62.300 -0.087 0.000 0.888 337 V CB 1.915 33.621 31.823 -0.194 0.000 0.995 337 V HN 0.934 nan 8.190 nan 0.000 0.429 338 T N -0.049 114.403 114.554 -0.170 0.000 2.838 338 T HA 0.590 4.953 4.350 0.021 0.000 0.292 338 T C -0.358 173.971 174.700 -0.618 0.000 1.113 338 T CA -0.813 61.035 62.100 -0.421 0.000 1.008 338 T CB 1.814 70.536 68.868 -0.242 0.000 1.259 338 T HN 0.904 nan 8.240 nan 0.000 0.520 339 E N 0.454 120.030 120.200 -1.039 0.000 2.508 339 E HA -0.024 4.339 4.350 0.021 0.000 0.266 339 E C -1.209 175.370 176.600 -0.034 0.000 1.010 339 E CA -0.530 55.623 56.400 -0.412 0.000 0.955 339 E CB 0.134 29.699 29.700 -0.225 0.000 0.946 339 E HN 0.629 nan 8.360 nan 0.000 0.454 340 Y N 3.427 123.728 120.300 0.002 0.000 2.326 340 Y HA 0.242 4.805 4.550 0.021 0.000 0.337 340 Y C -0.614 175.295 175.900 0.015 0.000 1.023 340 Y CA -1.282 56.832 58.100 0.023 0.000 1.143 340 Y CB 1.076 39.576 38.460 0.068 0.000 1.183 340 Y HN 0.461 nan 8.280 nan 0.000 0.485 341 M N 6.090 125.319 119.600 -0.618 0.000 2.055 341 M HA 0.150 4.643 4.480 0.021 0.000 0.347 341 M C 1.141 176.912 176.300 -0.881 0.000 1.123 341 M CA -0.172 54.799 55.300 -0.549 0.000 1.035 341 M CB 0.878 33.297 32.600 -0.303 0.000 1.484 341 M HN 0.849 nan 8.290 nan 0.000 0.428 342 S N 2.136 117.456 115.700 -0.633 0.000 2.442 342 S HA -0.047 4.435 4.470 0.021 0.000 0.236 342 S C 1.080 175.574 174.600 -0.177 0.000 1.007 342 S CA 0.820 58.776 58.200 -0.407 0.000 0.965 342 S CB 0.052 63.218 63.200 -0.058 0.000 0.773 342 S HN 0.575 nan 8.310 nan 0.000 0.504 343 K N 1.348 121.639 120.400 -0.182 0.000 2.373 343 K HA 0.367 4.700 4.320 0.021 0.000 0.202 343 K C 1.235 177.822 176.600 -0.022 0.000 1.025 343 K CA 0.483 56.737 56.287 -0.055 0.000 1.115 343 K CB 0.125 32.543 32.500 -0.136 0.000 0.858 343 K HN 0.501 nan 8.250 nan 0.000 0.525 344 G N 1.775 110.521 108.800 -0.091 0.000 2.698 344 G HA2 -0.317 3.655 3.960 0.021 0.000 0.233 344 G HA3 -0.317 3.655 3.960 0.021 0.000 0.233 344 G C 0.319 175.194 174.900 -0.042 0.000 1.352 344 G CA -0.449 44.628 45.100 -0.038 0.000 0.879 344 G HN 0.406 nan 8.290 nan 0.000 0.567 345 C N -0.739 118.556 119.300 -0.007 0.000 2.689 345 C HA 0.611 5.084 4.460 0.021 0.000 0.409 345 C C 2.207 177.216 174.990 0.031 0.000 1.293 345 C CA 0.101 59.112 59.018 -0.012 0.000 2.136 345 C CB 0.452 28.185 27.740 -0.012 0.000 2.719 345 C HN 1.508 nan 8.230 nan 0.000 0.644 346 L N 2.055 123.283 121.223 0.008 0.000 2.046 346 L HA -0.037 4.316 4.340 0.021 0.000 0.208 346 L C 2.184 179.131 176.870 0.129 0.000 1.077 346 L CA 1.848 56.725 54.840 0.061 0.000 0.747 346 L CB -1.141 40.930 42.059 0.020 0.000 0.896 346 L HN 0.909 nan 8.230 nan 0.000 0.432 347 L N -0.126 121.144 121.223 0.079 0.000 1.978 347 L HA -0.289 4.064 4.340 0.021 0.000 0.218 347 L C 2.047 178.975 176.870 0.096 0.000 1.075 347 L CA 2.318 57.210 54.840 0.085 0.000 0.767 347 L CB -1.127 40.963 42.059 0.052 0.000 0.890 347 L HN 0.350 nan 8.230 nan 0.000 0.434 348 D N -1.273 119.182 120.400 0.091 0.000 2.144 348 D HA -0.208 4.445 4.640 0.021 0.000 0.199 348 D C 2.006 178.370 176.300 0.108 0.000 0.984 348 D CA 1.275 55.325 54.000 0.083 0.000 0.834 348 D CB -0.353 40.489 40.800 0.070 0.000 0.955 348 D HN 0.395 nan 8.370 nan 0.000 0.465 349 F N 1.120 121.073 119.950 0.004 0.000 2.102 349 F HA -0.120 4.420 4.527 0.022 0.000 0.298 349 F C 2.080 177.888 175.800 0.012 0.000 1.105 349 F CA 1.141 59.146 58.000 0.009 0.000 1.239 349 F CB -0.221 38.782 39.000 0.006 0.000 0.991 349 F HN -0.096 nan 8.300 nan 0.000 0.474 350 L N 0.443 121.760 121.223 0.156 0.000 2.083 350 L HA -0.231 4.121 4.340 0.021 0.000 0.209 350 L C 2.434 179.293 176.870 -0.019 0.000 1.083 350 L CA 1.854 56.732 54.840 0.064 0.000 0.752 350 L CB -0.714 41.410 42.059 0.107 0.000 0.899 350 L HN 0.210 nan 8.230 nan 0.000 0.433 351 K N -0.162 120.235 120.400 -0.006 0.000 2.356 351 K HA 0.122 4.454 4.320 0.021 0.000 0.195 351 K C 1.071 177.635 176.600 -0.060 0.000 1.037 351 K CA 0.523 56.796 56.287 -0.023 0.000 1.014 351 K CB -0.013 32.492 32.500 0.008 0.000 0.815 351 K HN 0.158 nan 8.250 nan 0.000 0.507 352 G N 1.705 110.451 108.800 -0.090 0.000 2.525 352 G HA2 -0.059 3.914 3.960 0.021 0.000 0.287 352 G HA3 -0.059 3.914 3.960 0.021 0.000 0.287 352 G C 0.450 175.254 174.900 -0.160 0.000 1.350 352 G CA -0.274 44.762 45.100 -0.107 0.000 1.039 352 G HN 0.252 nan 8.290 nan 0.000 0.513 353 E N -0.944 119.177 120.200 -0.130 0.000 2.147 353 E HA -0.225 4.137 4.350 0.021 0.000 0.199 353 E C 2.183 178.693 176.600 -0.150 0.000 1.005 353 E CA 1.263 57.593 56.400 -0.116 0.000 0.810 353 E CB -0.134 29.538 29.700 -0.045 0.000 0.736 353 E HN 0.306 nan 8.360 nan 0.000 0.460 354 M N 0.415 119.855 119.600 -0.267 0.000 2.159 354 M HA -0.079 4.414 4.480 0.021 0.000 0.263 354 M C 2.422 178.525 176.300 -0.329 0.000 1.063 354 M CA 1.512 56.583 55.300 -0.381 0.000 1.110 354 M CB -1.529 30.427 32.600 -1.073 0.000 1.374 354 M HN 0.291 nan 8.290 nan 0.000 0.411 355 G N 1.025 109.619 108.800 -0.342 0.000 2.442 355 G HA2 -0.254 3.719 3.960 0.021 0.000 0.219 355 G HA3 -0.254 3.719 3.960 0.021 0.000 0.219 355 G C 1.512 176.309 174.900 -0.172 0.000 1.141 355 G CA 1.227 46.202 45.100 -0.209 0.000 0.763 355 G HN 0.650 nan 8.290 nan 0.000 0.554 356 K N -0.574 119.650 120.400 -0.294 0.000 2.365 356 K HA 0.011 4.344 4.320 0.021 0.000 0.199 356 K C 1.463 177.809 176.600 -0.423 0.000 1.045 356 K CA 0.800 56.849 56.287 -0.395 0.000 0.962 356 K CB -0.296 31.871 32.500 -0.555 0.000 0.759 356 K HN 0.473 nan 8.250 nan 0.000 0.469 357 Y N 1.304 121.580 120.300 -0.039 0.000 2.462 357 Y HA 0.262 4.825 4.550 0.021 0.000 0.261 357 Y C 0.528 176.433 175.900 0.008 0.000 1.146 357 Y CA -0.813 57.278 58.100 -0.014 0.000 1.283 357 Y CB 0.429 38.879 38.460 -0.018 0.000 1.090 357 Y HN -0.152 nan 8.280 nan 0.000 0.526 358 L N 2.412 123.701 121.223 0.111 0.000 2.477 358 L HA 0.121 4.474 4.340 0.021 0.000 0.272 358 L C 0.276 177.200 176.870 0.090 0.000 1.157 358 L CA 0.027 54.931 54.840 0.106 0.000 0.889 358 L CB 0.185 42.306 42.059 0.103 0.000 1.158 358 L HN 0.101 nan 8.230 nan 0.000 0.473 359 R N 1.835 122.392 120.500 0.094 0.000 2.810 359 R HA 0.279 4.632 4.340 0.021 0.000 0.245 359 R C 0.824 177.169 176.300 0.075 0.000 1.168 359 R CA -1.001 55.160 56.100 0.102 0.000 1.096 359 R CB 0.483 30.859 30.300 0.127 0.000 1.259 359 R HN 0.384 nan 8.270 nan 0.000 0.518 360 L N 2.264 123.544 121.223 0.094 0.000 2.013 360 L HA -0.126 4.226 4.340 0.021 0.000 0.212 360 L C -0.949 175.935 176.870 0.022 0.000 1.073 360 L CA 2.226 57.102 54.840 0.060 0.000 0.753 360 L CB -1.107 41.004 42.059 0.086 0.000 0.890 360 L HN 0.507 nan 8.230 nan 0.000 0.432 361 P HA -0.157 nan 4.420 nan 0.000 0.218 361 P C 1.358 178.619 177.300 -0.064 0.000 1.149 361 P CA 1.199 64.068 63.100 -0.385 0.000 0.817 361 P CB 0.057 31.373 31.700 -0.639 0.000 0.785 362 Q N -0.932 118.855 119.800 -0.022 0.000 2.123 362 Q HA -0.008 4.345 4.340 0.021 0.000 0.199 362 Q C 2.109 178.145 176.000 0.060 0.000 0.966 362 Q CA 1.145 56.968 55.803 0.033 0.000 0.845 362 Q CB -0.912 27.864 28.738 0.063 0.000 0.907 362 Q HN 0.238 nan 8.270 nan 0.000 0.439 363 L N -0.935 120.325 121.223 0.063 0.000 2.131 363 L HA -0.083 4.269 4.340 0.021 0.000 0.206 363 L C 2.021 178.915 176.870 0.041 0.000 1.087 363 L CA 0.476 55.350 54.840 0.057 0.000 0.767 363 L CB -0.280 41.809 42.059 0.050 0.000 0.917 363 L HN 0.063 nan 8.230 nan 0.000 0.441 364 V N -0.033 119.914 119.914 0.056 0.000 2.515 364 V HA -0.288 3.844 4.120 0.021 0.000 0.250 364 V C 2.063 178.201 176.094 0.074 0.000 1.058 364 V CA 2.042 64.355 62.300 0.023 0.000 1.064 364 V CB -0.348 31.473 31.823 -0.003 0.000 0.675 364 V HN 0.480 nan 8.190 nan 0.000 0.461 365 D N -0.316 120.143 120.400 0.098 0.000 2.084 365 D HA -0.191 4.462 4.640 0.021 0.000 0.196 365 D C 2.230 178.572 176.300 0.070 0.000 0.985 365 D CA 1.540 55.591 54.000 0.084 0.000 0.826 365 D CB -0.107 40.733 40.800 0.066 0.000 0.978 365 D HN 0.328 nan 8.370 nan 0.000 0.456 366 M N 0.300 119.935 119.600 0.058 0.000 2.082 366 M HA -0.208 4.285 4.480 0.021 0.000 0.258 366 M C 2.393 178.741 176.300 0.080 0.000 1.069 366 M CA 1.835 57.165 55.300 0.049 0.000 1.102 366 M CB -0.394 32.228 32.600 0.036 0.000 1.336 366 M HN 0.140 nan 8.290 nan 0.000 0.404 367 A N 0.326 123.200 122.820 0.089 0.000 1.908 367 A HA -0.079 4.253 4.320 0.021 0.000 0.218 367 A C 2.397 180.154 177.584 0.289 0.000 1.181 367 A CA 1.979 54.119 52.037 0.172 0.000 0.627 367 A CB -1.028 18.024 19.000 0.088 0.000 0.818 367 A HN 0.530 nan 8.150 nan 0.000 0.445 368 A N -0.850 122.078 122.820 0.180 0.000 1.940 368 A HA -0.240 4.093 4.320 0.021 0.000 0.219 368 A C 2.133 179.791 177.584 0.123 0.000 1.176 368 A CA 1.767 53.891 52.037 0.145 0.000 0.631 368 A CB -0.512 18.548 19.000 0.099 0.000 0.814 368 A HN 0.683 nan 8.150 nan 0.000 0.446 369 Q N -0.741 119.127 119.800 0.112 0.000 2.083 369 Q HA -0.033 4.319 4.340 0.021 0.000 0.198 369 Q C 2.073 178.132 176.000 0.098 0.000 0.969 369 Q CA 1.351 57.209 55.803 0.092 0.000 0.838 369 Q CB -0.248 28.528 28.738 0.063 0.000 0.900 369 Q HN 0.751 nan 8.270 nan 0.000 0.436 370 I N 0.748 121.399 120.570 0.134 0.000 2.179 370 I HA -0.274 3.909 4.170 0.021 0.000 0.242 370 I C 2.443 178.607 176.117 0.079 0.000 1.088 370 I CA 0.997 62.384 61.300 0.146 0.000 1.357 370 I CB -0.450 37.703 38.000 0.255 0.000 1.051 370 I HN 0.142 nan 8.210 nan 0.000 0.409 371 A N -0.128 122.757 122.820 0.109 0.000 1.978 371 A HA -0.262 4.070 4.320 0.021 0.000 0.220 371 A C 2.496 180.033 177.584 -0.079 0.000 1.170 371 A CA 2.330 54.304 52.037 -0.104 0.000 0.636 371 A CB -0.755 18.206 19.000 -0.065 0.000 0.810 371 A HN 0.438 nan 8.150 nan 0.000 0.448 372 S N -0.706 114.993 115.700 -0.001 0.000 2.371 372 S HA 0.019 4.502 4.470 0.021 0.000 0.224 372 S C 2.078 176.611 174.600 -0.111 0.000 1.029 372 S CA 1.622 59.835 58.200 0.021 0.000 0.978 372 S CB -0.716 62.558 63.200 0.124 0.000 0.833 372 S HN 0.669 nan 8.310 nan 0.000 0.466 373 G N 1.742 110.475 108.800 -0.112 0.000 2.446 373 G HA2 -0.170 3.803 3.960 0.021 0.000 0.217 373 G HA3 -0.170 3.803 3.960 0.021 0.000 0.217 373 G C 1.465 176.221 174.900 -0.240 0.000 1.168 373 G CA 1.085 46.052 45.100 -0.221 0.000 0.771 373 G HN 0.449 nan 8.290 nan 0.000 0.551 374 M N 1.086 120.471 119.600 -0.358 0.000 2.296 374 M HA 0.139 4.631 4.480 0.021 0.000 0.265 374 M C 2.913 178.902 176.300 -0.518 0.000 1.064 374 M CA 0.896 55.791 55.300 -0.674 0.000 1.109 374 M CB -1.036 30.614 32.600 -1.583 0.000 1.396 374 M HN 0.325 nan 8.290 nan 0.000 0.430 375 A N -0.791 121.876 122.820 -0.256 0.000 1.930 375 A HA -0.205 4.128 4.320 0.021 0.000 0.217 375 A C 2.127 179.692 177.584 -0.033 0.000 1.175 375 A CA 1.191 53.212 52.037 -0.026 0.000 0.627 375 A CB -0.993 18.031 19.000 0.040 0.000 0.815 375 A HN 0.498 nan 8.150 nan 0.000 0.443 376 Y N 0.664 120.813 120.300 -0.252 0.000 2.145 376 Y HA -0.183 4.378 4.550 0.018 0.000 0.286 376 Y C 2.289 178.122 175.900 -0.111 0.000 1.145 376 Y CA 2.007 59.968 58.100 -0.232 0.000 1.148 376 Y CB -0.417 37.713 38.460 -0.550 0.000 0.981 376 Y HN 0.052 nan 8.280 nan 0.000 0.507 377 V N 0.999 120.833 119.914 -0.133 0.000 2.324 377 V HA -0.354 3.779 4.120 0.021 0.000 0.250 377 V C 2.396 178.468 176.094 -0.036 0.000 1.060 377 V CA 2.381 64.628 62.300 -0.087 0.000 1.042 377 V CB -0.788 31.048 31.823 0.021 0.000 0.650 377 V HN 0.544 nan 8.190 nan 0.000 0.450 378 E N 0.110 120.297 120.200 -0.022 0.000 2.051 378 E HA -0.242 4.121 4.350 0.021 0.000 0.192 378 E C 2.478 179.085 176.600 0.013 0.000 0.991 378 E CA 1.319 57.757 56.400 0.063 0.000 0.799 378 E CB -0.096 29.701 29.700 0.161 0.000 0.748 378 E HN 0.509 nan 8.360 nan 0.000 0.449 379 R N -0.517 119.955 120.500 -0.047 0.000 2.127 379 R HA -0.074 4.279 4.340 0.021 0.000 0.238 379 R C 2.012 178.257 176.300 -0.090 0.000 1.134 379 R CA 1.242 57.307 56.100 -0.058 0.000 0.975 379 R CB -0.064 30.199 30.300 -0.062 0.000 0.865 379 R HN 0.316 nan 8.270 nan 0.000 0.447 380 M N 0.007 119.509 119.600 -0.163 0.000 2.561 380 M HA 0.054 4.547 4.480 0.021 0.000 0.238 380 M C -0.244 176.111 176.300 0.092 0.000 1.131 380 M CA 0.543 55.795 55.300 -0.080 0.000 1.046 380 M CB -0.672 31.767 32.600 -0.269 0.000 1.532 380 M HN 0.148 nan 8.290 nan 0.000 0.497 381 N N -0.586 118.139 118.700 0.042 0.000 2.754 381 N HA -0.217 4.536 4.740 0.021 0.000 0.248 381 N C -1.119 174.346 175.510 -0.076 0.000 1.093 381 N CA 0.366 53.410 53.050 -0.009 0.000 0.699 381 N CB -1.531 36.917 38.487 -0.064 0.000 1.016 381 N HN 0.306 nan 8.380 nan 0.000 0.552 382 Y N -0.647 119.639 120.300 -0.024 0.000 2.488 382 Y HA 0.709 5.270 4.550 0.019 0.000 0.325 382 Y C 0.734 176.673 175.900 0.065 0.000 1.204 382 Y CA -0.744 57.363 58.100 0.012 0.000 1.229 382 Y CB 1.229 39.691 38.460 0.002 0.000 1.274 382 Y HN -0.185 nan 8.280 nan 0.000 0.493 383 V N 1.440 121.504 119.914 0.251 0.000 2.735 383 V HA 0.159 4.292 4.120 0.021 0.000 0.310 383 V C 0.388 176.643 176.094 0.268 0.000 1.061 383 V CA -0.696 61.747 62.300 0.238 0.000 0.913 383 V CB 1.638 33.572 31.823 0.186 0.000 1.005 383 V HN 0.900 nan 8.190 nan 0.000 0.428 384 H N 3.677 122.856 119.070 0.183 0.000 2.344 384 H HA 0.157 4.725 4.556 0.020 0.000 0.307 384 H C 1.354 176.750 175.328 0.113 0.000 1.057 384 H CA 1.669 57.801 56.048 0.140 0.000 1.373 384 H CB 0.476 30.287 29.762 0.081 0.000 1.421 384 H HN 0.717 nan 8.280 nan 0.000 0.532 385 R N -0.768 119.946 120.500 0.357 0.000 3.603 385 R HA -0.160 4.192 4.340 0.021 0.000 0.479 385 R C -0.383 176.161 176.300 0.407 0.000 0.745 385 R CA 1.295 57.569 56.100 0.291 0.000 1.476 385 R CB -1.504 28.770 30.300 -0.043 0.000 2.147 385 R HN 0.328 nan 8.270 nan 0.000 0.447 386 D N 0.361 121.074 120.400 0.522 0.000 2.865 386 D HA 0.149 4.801 4.640 0.021 0.000 0.347 386 D C -0.956 175.474 176.300 0.217 0.000 1.498 386 D CA -0.384 53.827 54.000 0.352 0.000 0.787 386 D CB 0.339 41.260 40.800 0.201 0.000 1.190 386 D HN 0.007 nan 8.370 nan 0.000 0.445 387 L N 2.684 123.975 121.223 0.114 0.000 2.500 387 L HA 0.311 4.663 4.340 0.021 0.000 0.272 387 L C 0.203 177.101 176.870 0.047 0.000 1.149 387 L CA 0.830 55.604 54.840 -0.110 0.000 0.897 387 L CB -0.313 41.740 42.059 -0.009 0.000 1.178 387 L HN 0.242 nan 8.230 nan 0.000 0.473 388 R N 3.601 124.064 120.500 -0.063 0.000 2.741 388 R HA 0.565 4.918 4.340 0.021 0.000 0.276 388 R C -0.013 176.248 176.300 -0.065 0.000 1.028 388 R CA -0.335 55.717 56.100 -0.080 0.000 0.865 388 R CB 0.299 30.200 30.300 -0.666 0.000 1.268 388 R HN 0.311 nan 8.270 nan 0.000 0.475 389 A N 0.893 123.724 122.820 0.018 0.000 1.933 389 A HA -0.061 4.271 4.320 0.021 0.000 0.218 389 A C 2.165 179.731 177.584 -0.031 0.000 1.175 389 A CA 2.133 54.182 52.037 0.021 0.000 0.628 389 A CB -0.902 18.154 19.000 0.094 0.000 0.814 389 A HN 0.866 nan 8.150 nan 0.000 0.444 390 A N -0.343 122.426 122.820 -0.086 0.000 2.131 390 A HA -0.142 4.190 4.320 0.021 0.000 0.220 390 A C 1.398 178.924 177.584 -0.096 0.000 1.158 390 A CA 1.640 53.619 52.037 -0.096 0.000 0.665 390 A CB -0.379 18.530 19.000 -0.151 0.000 0.795 390 A HN 0.504 nan 8.150 nan 0.000 0.460 391 N N -0.482 118.151 118.700 -0.111 0.000 2.234 391 N HA 0.230 4.983 4.740 0.021 0.000 0.227 391 N C -0.704 174.739 175.510 -0.112 0.000 1.151 391 N CA 0.043 53.029 53.050 -0.107 0.000 0.865 391 N CB 0.658 39.088 38.487 -0.096 0.000 1.066 391 N HN 0.240 nan 8.380 nan 0.000 0.515 392 I N 1.174 121.693 120.570 -0.085 0.000 2.493 392 I HA 0.407 4.590 4.170 0.021 0.000 0.298 392 I C 0.093 176.166 176.117 -0.073 0.000 0.998 392 I CA -0.665 60.591 61.300 -0.074 0.000 1.137 392 I CB 1.815 39.785 38.000 -0.049 0.000 1.310 392 I HN -0.215 nan 8.210 nan 0.000 0.445 393 L N 5.278 126.450 121.223 -0.084 0.000 2.346 393 L HA 0.635 4.988 4.340 0.021 0.000 0.274 393 L C -0.570 176.208 176.870 -0.154 0.000 1.007 393 L CA -0.937 53.837 54.840 -0.111 0.000 0.818 393 L CB 2.362 44.357 42.059 -0.107 0.000 1.284 393 L HN 0.208 nan 8.230 nan 0.000 0.424 394 V N 1.597 121.380 119.914 -0.218 0.000 2.513 394 V HA 0.712 4.845 4.120 0.021 0.000 0.299 394 V C 0.513 176.443 176.094 -0.274 0.000 1.035 394 V CA -0.350 61.762 62.300 -0.313 0.000 0.889 394 V CB 1.422 32.875 31.823 -0.616 0.000 0.988 394 V HN 0.917 nan 8.190 nan 0.000 0.440 395 G N 2.273 110.939 108.800 -0.223 0.000 2.990 395 G HA2 0.503 4.475 3.960 0.021 0.000 0.208 395 G HA3 0.503 4.475 3.960 0.021 0.000 0.208 395 G C -0.547 174.273 174.900 -0.133 0.000 1.334 395 G CA -0.503 44.494 45.100 -0.172 0.000 1.024 395 G HN 0.525 nan 8.290 nan 0.000 0.574 396 E N 0.671 120.828 120.200 -0.071 0.000 2.384 396 E HA 0.089 4.451 4.350 0.021 0.000 0.266 396 E C 0.249 176.830 176.600 -0.031 0.000 1.012 396 E CA 0.245 56.627 56.400 -0.030 0.000 0.901 396 E CB 1.049 30.748 29.700 -0.002 0.000 0.967 396 E HN 0.608 nan 8.360 nan 0.000 0.435 397 N N 2.411 121.103 118.700 -0.013 0.000 2.869 397 N HA -0.254 4.499 4.740 0.021 0.000 0.249 397 N C -0.381 175.117 175.510 -0.021 0.000 1.104 397 N CA 0.822 53.870 53.050 -0.004 0.000 0.760 397 N CB -1.533 36.952 38.487 -0.002 0.000 1.108 397 N HN 0.655 nan 8.380 nan 0.000 0.555 398 L N -2.721 118.470 121.223 -0.053 0.000 3.843 398 L HA -0.264 4.088 4.340 0.021 0.000 0.411 398 L C -0.204 176.605 176.870 -0.101 0.000 1.205 398 L CA 0.620 55.398 54.840 -0.103 0.000 0.945 398 L CB -1.974 40.070 42.059 -0.025 0.000 1.929 398 L HN 0.181 nan 8.230 nan 0.000 0.934 399 V N -0.141 119.718 119.914 -0.093 0.000 2.599 399 V HA -0.034 4.099 4.120 0.021 0.000 0.300 399 V C 0.884 176.917 176.094 -0.101 0.000 1.034 399 V CA 0.299 62.556 62.300 -0.072 0.000 1.115 399 V CB 1.044 32.833 31.823 -0.057 0.000 0.934 399 V HN 0.403 nan 8.190 nan 0.000 0.485 400 C N 6.115 125.376 119.300 -0.064 0.000 2.382 400 C HA 0.657 5.129 4.460 0.021 0.000 0.327 400 C C 0.126 175.101 174.990 -0.026 0.000 1.250 400 C CA -1.139 57.841 59.018 -0.064 0.000 1.707 400 C CB 0.861 28.575 27.740 -0.043 0.000 2.272 400 C HN 0.878 nan 8.230 nan 0.000 0.506 401 K N 1.932 122.312 120.400 -0.033 0.000 2.468 401 K HA 0.518 4.851 4.320 0.021 0.000 0.252 401 K C -1.247 175.351 176.600 -0.002 0.000 0.932 401 K CA -0.600 55.688 56.287 0.003 0.000 0.794 401 K CB 2.130 34.630 32.500 0.001 0.000 1.241 401 K HN 0.408 nan 8.250 nan 0.000 0.428 402 V N 2.521 122.452 119.914 0.028 0.000 2.585 402 V HA 0.229 4.362 4.120 0.021 0.000 0.296 402 V C 0.385 176.462 176.094 -0.028 0.000 1.035 402 V CA 0.198 62.483 62.300 -0.025 0.000 1.084 402 V CB 0.667 32.491 31.823 0.002 0.000 0.953 402 V HN 0.947 nan 8.190 nan 0.000 0.483 403 A N 3.526 126.233 122.820 -0.188 0.000 2.464 403 A HA 0.715 5.048 4.320 0.021 0.000 0.268 403 A C 0.169 177.443 177.584 -0.516 0.000 1.244 403 A CA -0.391 51.512 52.037 -0.225 0.000 0.871 403 A CB 0.649 19.595 19.000 -0.091 0.000 1.400 403 A HN 0.817 nan 8.150 nan 0.000 0.455 404 D N -1.522 118.688 120.400 -0.317 0.000 3.278 404 D HA -0.147 4.506 4.640 0.021 0.000 0.233 404 D C -0.701 175.311 176.300 -0.481 0.000 1.149 404 D CA 0.647 54.491 54.000 -0.260 0.000 0.957 404 D CB -1.100 39.613 40.800 -0.144 0.000 0.913 404 D HN 0.416 nan 8.370 nan 0.000 0.409 405 F N -0.039 119.803 119.950 -0.180 0.000 2.660 405 F HA 0.307 4.846 4.527 0.020 0.000 0.297 405 F C 2.328 177.992 175.800 -0.228 0.000 1.132 405 F CA 0.114 57.950 58.000 -0.274 0.000 1.372 405 F CB 0.429 39.300 39.000 -0.214 0.000 1.003 405 F HN 0.332 nan 8.300 nan 0.000 0.524 406 G N 0.419 109.164 108.800 -0.091 0.000 2.450 406 G HA2 -0.206 3.767 3.960 0.021 0.000 0.220 406 G HA3 -0.206 3.767 3.960 0.021 0.000 0.220 406 G C 1.430 176.280 174.900 -0.084 0.000 1.130 406 G CA 0.800 45.847 45.100 -0.088 0.000 0.760 406 G HN 0.432 nan 8.290 nan 0.000 0.557 407 L N 0.365 121.521 121.223 -0.111 0.000 2.693 407 L HA 0.418 4.771 4.340 0.021 0.000 0.235 407 L C 1.417 178.253 176.870 -0.057 0.000 1.127 407 L CA -0.447 54.349 54.840 -0.073 0.000 0.914 407 L CB 0.331 42.373 42.059 -0.028 0.000 1.193 407 L HN 0.176 nan 8.230 nan 0.000 0.502 408 A N 2.014 124.799 122.820 -0.059 0.000 2.440 408 A HA 0.535 4.868 4.320 0.021 0.000 0.251 408 A C 0.095 177.751 177.584 0.121 0.000 1.089 408 A CA -0.012 52.057 52.037 0.052 0.000 0.779 408 A CB 0.177 19.267 19.000 0.149 0.000 1.022 408 A HN 0.313 nan 8.150 nan 0.000 0.492 409 R N 2.567 123.160 120.500 0.156 0.000 2.680 409 R HA 0.503 4.855 4.340 0.021 0.000 0.269 409 R C -1.489 174.763 176.300 -0.080 0.000 1.026 409 R CA -0.812 55.339 56.100 0.085 0.000 0.889 409 R CB 0.265 30.572 30.300 0.011 0.000 1.241 409 R HN 0.700 nan 8.270 nan 0.000 0.463 425 P HA 0.137 nan 4.420 nan 0.000 0.264 425 P C 0.935 178.460 177.300 0.376 0.000 1.229 425 P CA -0.049 63.229 63.100 0.297 0.000 0.780 425 P CB 1.077 32.935 31.700 0.264 0.000 0.808 426 I N 3.070 123.790 120.570 0.249 0.000 2.454 426 I HA -0.200 3.983 4.170 0.021 0.000 0.254 426 I C 1.689 177.882 176.117 0.126 0.000 1.156 426 I CA 1.369 62.750 61.300 0.135 0.000 1.433 426 I CB -0.153 37.858 38.000 0.019 0.000 1.082 426 I HN 0.404 nan 8.210 nan 0.000 0.432 427 K N -0.703 119.829 120.400 0.219 0.000 2.211 427 K HA -0.161 4.172 4.320 0.021 0.000 0.203 427 K C 1.681 178.346 176.600 0.108 0.000 1.050 427 K CA 1.119 57.437 56.287 0.050 0.000 0.945 427 K CB 0.012 32.431 32.500 -0.134 0.000 0.732 427 K HN 0.438 nan 8.250 nan 0.000 0.451 428 W N 1.033 122.479 121.300 0.243 0.000 3.177 428 W HA 0.110 4.782 4.660 0.020 0.000 0.309 428 W C -0.051 176.663 176.519 0.325 0.000 1.224 428 W CA -0.070 57.465 57.345 0.316 0.000 1.718 428 W CB 0.515 30.129 29.460 0.256 0.000 1.078 428 W HN -0.180 nan 8.180 nan 0.000 0.618 429 T N 1.462 116.214 114.554 0.330 0.000 2.767 429 T HA 0.499 4.862 4.350 0.021 0.000 0.288 429 T C 0.362 174.801 174.700 -0.434 0.000 0.963 429 T CA -0.379 61.757 62.100 0.060 0.000 1.019 429 T CB 1.989 70.898 68.868 0.068 0.000 0.923 429 T HN -0.023 nan 8.240 nan 0.000 0.468 430 A N 5.777 128.184 122.820 -0.689 0.000 2.531 430 A HA 0.318 4.651 4.320 0.021 0.000 0.236 430 A C -0.769 176.260 177.584 -0.924 0.000 1.062 430 A CA -1.059 50.190 52.037 -1.314 0.000 0.760 430 A CB -0.098 18.524 19.000 -0.630 0.000 0.995 430 A HN 0.544 nan 8.150 nan 0.000 0.501 431 P HA -0.257 nan 4.420 nan 0.000 0.215 431 P C 1.266 178.282 177.300 -0.474 0.000 1.157 431 P CA 1.803 64.546 63.100 -0.595 0.000 0.874 431 P CB -0.040 31.375 31.700 -0.474 0.000 0.790 432 E N 0.557 120.536 120.200 -0.368 0.000 2.209 432 E HA -0.166 4.196 4.350 0.021 0.000 0.196 432 E C 1.772 178.171 176.600 -0.334 0.000 0.993 432 E CA 1.804 58.080 56.400 -0.207 0.000 0.819 432 E CB -1.039 28.614 29.700 -0.079 0.000 0.745 432 E HN 0.227 nan 8.360 nan 0.000 0.477 433 A N 1.653 124.131 122.820 -0.570 0.000 1.887 433 A HA 0.374 4.707 4.320 0.021 0.000 0.212 433 A C 2.523 179.623 177.584 -0.806 0.000 1.198 433 A CA 1.437 52.891 52.037 -0.972 0.000 0.628 433 A CB -0.644 17.403 19.000 -1.588 0.000 0.847 433 A HN 0.366 nan 8.150 nan 0.000 0.449 434 A N 0.036 122.502 122.820 -0.591 0.000 1.883 434 A HA -0.100 4.233 4.320 0.021 0.000 0.217 434 A C 2.173 179.565 177.584 -0.319 0.000 1.186 434 A CA 1.756 53.591 52.037 -0.337 0.000 0.624 434 A CB -0.631 18.199 19.000 -0.284 0.000 0.822 434 A HN 0.461 nan 8.150 nan 0.000 0.444 435 L N -3.103 117.817 121.223 -0.505 0.000 2.102 435 L HA -0.037 4.315 4.340 0.021 0.000 0.202 435 L C 1.976 178.486 176.870 -0.601 0.000 1.076 435 L CA 0.995 55.413 54.840 -0.703 0.000 0.761 435 L CB -0.278 41.008 42.059 -1.288 0.000 0.921 435 L HN 0.487 nan 8.230 nan 0.000 0.444 436 Y N -0.853 119.373 120.300 -0.124 0.000 2.481 436 Y HA 0.394 4.957 4.550 0.021 0.000 0.247 436 Y C 1.615 177.474 175.900 -0.067 0.000 1.151 436 Y CA -0.202 57.848 58.100 -0.083 0.000 1.238 436 Y CB 0.157 38.565 38.460 -0.087 0.000 1.179 436 Y HN 0.183 nan 8.280 nan 0.000 0.524 437 G N 1.207 109.993 108.800 -0.024 0.000 2.136 437 G HA2 -0.333 3.640 3.960 0.021 0.000 0.242 437 G HA3 -0.333 3.640 3.960 0.021 0.000 0.242 437 G C 0.308 175.228 174.900 0.032 0.000 0.989 437 G CA -0.286 44.841 45.100 0.045 0.000 0.682 437 G HN 0.364 nan 8.290 nan 0.000 0.522 438 R N 0.001 120.440 120.500 -0.101 0.000 3.268 438 R HA 0.411 4.764 4.340 0.021 0.000 0.217 438 R C -0.393 175.795 176.300 -0.187 0.000 1.568 438 R CA -0.235 55.821 56.100 -0.073 0.000 1.322 438 R CB -0.209 30.067 30.300 -0.039 0.000 1.280 438 R HN 0.232 nan 8.270 nan 0.000 0.667 439 F N 1.137 121.041 119.950 -0.076 0.000 2.424 439 F HA 0.211 4.750 4.527 0.020 0.000 0.356 439 F C 1.255 177.052 175.800 -0.006 0.000 1.110 439 F CA -0.016 57.943 58.000 -0.069 0.000 1.161 439 F CB 1.258 40.188 39.000 -0.117 0.000 1.115 439 F HN 0.306 nan 8.300 nan 0.000 0.507 440 T N -0.082 114.576 114.554 0.173 0.000 2.778 440 T HA 0.328 4.691 4.350 0.021 0.000 0.293 440 T C 0.535 175.349 174.700 0.189 0.000 1.144 440 T CA -0.715 61.472 62.100 0.145 0.000 1.010 440 T CB 1.043 69.964 68.868 0.088 0.000 1.325 440 T HN 0.371 nan 8.240 nan 0.000 0.515 441 I N 0.762 121.440 120.570 0.180 0.000 2.567 441 I HA -0.026 4.157 4.170 0.021 0.000 0.257 441 I C 1.893 178.156 176.117 0.243 0.000 1.184 441 I CA 1.475 62.926 61.300 0.252 0.000 1.451 441 I CB -0.358 37.784 38.000 0.236 0.000 1.089 441 I HN 0.486 nan 8.210 nan 0.000 0.441 442 K N 0.211 120.700 120.400 0.149 0.000 2.167 442 K HA 0.027 4.360 4.320 0.021 0.000 0.203 442 K C 2.293 178.997 176.600 0.173 0.000 1.052 442 K CA 1.371 57.723 56.287 0.108 0.000 0.956 442 K CB -0.681 31.859 32.500 0.067 0.000 0.735 442 K HN 0.538 nan 8.250 nan 0.000 0.451 443 S N 1.157 116.959 115.700 0.170 0.000 2.428 443 S HA -0.095 4.387 4.470 0.021 0.000 0.230 443 S C 1.433 176.233 174.600 0.333 0.000 1.014 443 S CA 0.922 59.234 58.200 0.186 0.000 0.957 443 S CB -0.113 63.081 63.200 -0.010 0.000 0.784 443 S HN 0.112 nan 8.310 nan 0.000 0.499 444 D N 1.757 122.379 120.400 0.370 0.000 2.144 444 D HA -0.017 4.636 4.640 0.021 0.000 0.200 444 D C 2.093 178.738 176.300 0.573 0.000 0.978 444 D CA 0.834 55.126 54.000 0.488 0.000 0.833 444 D CB -0.471 40.640 40.800 0.518 0.000 0.961 444 D HN 0.320 nan 8.370 nan 0.000 0.470 445 V N 0.962 121.076 119.914 0.334 0.000 2.295 445 V HA -0.215 3.918 4.120 0.021 0.000 0.246 445 V C 2.219 178.465 176.094 0.254 0.000 1.049 445 V CA 1.367 63.669 62.300 0.003 0.000 1.024 445 V CB -0.520 31.121 31.823 -0.303 0.000 0.648 445 V HN 0.385 nan 8.190 nan 0.000 0.447 446 W N 1.296 122.702 121.300 0.178 0.000 2.317 446 W HA -0.258 4.414 4.660 0.020 0.000 0.318 446 W C 2.589 179.346 176.519 0.397 0.000 1.227 446 W CA 2.467 59.993 57.345 0.302 0.000 1.269 446 W CB -0.702 28.899 29.460 0.235 0.000 1.155 446 W HN 0.346 nan 8.180 nan 0.000 0.484 447 S N 0.640 116.779 115.700 0.732 0.000 2.370 447 S HA -0.256 4.227 4.470 0.021 0.000 0.226 447 S C 1.585 176.498 174.600 0.521 0.000 1.033 447 S CA 1.692 60.284 58.200 0.653 0.000 1.011 447 S CB -1.161 62.375 63.200 0.559 0.000 0.852 447 S HN 0.320 nan 8.310 nan 0.000 0.457 448 F N 2.540 122.697 119.950 0.346 0.000 2.126 448 F HA -0.081 4.461 4.527 0.025 0.000 0.299 448 F C 2.315 178.186 175.800 0.119 0.000 1.096 448 F CA 1.286 59.437 58.000 0.253 0.000 1.255 448 F CB -0.939 38.253 39.000 0.321 0.000 0.997 448 F HN 0.234 nan 8.300 nan 0.000 0.479 449 G N 0.827 109.689 108.800 0.104 0.000 2.440 449 G HA2 -0.237 3.736 3.960 0.021 0.000 0.218 449 G HA3 -0.237 3.736 3.960 0.021 0.000 0.218 449 G C 1.645 176.603 174.900 0.096 0.000 1.154 449 G CA 1.096 46.060 45.100 -0.226 0.000 0.767 449 G HN 0.356 nan 8.290 nan 0.000 0.552 450 I N 0.602 121.401 120.570 0.382 0.000 2.252 450 I HA -0.054 4.129 4.170 0.021 0.000 0.245 450 I C 2.688 178.880 176.117 0.125 0.000 1.102 450 I CA 0.662 62.107 61.300 0.243 0.000 1.385 450 I CB -1.125 36.946 38.000 0.118 0.000 1.064 450 I HN 0.168 nan 8.210 nan 0.000 0.414 451 L N 0.542 121.853 121.223 0.147 0.000 2.079 451 L HA -0.218 4.135 4.340 0.021 0.000 0.210 451 L C 2.600 179.396 176.870 -0.123 0.000 1.081 451 L CA 1.298 56.170 54.840 0.054 0.000 0.752 451 L CB -0.132 41.902 42.059 -0.041 0.000 0.896 451 L HN 0.169 nan 8.230 nan 0.000 0.433 452 L N -0.698 120.352 121.223 -0.287 0.000 2.127 452 L HA -0.225 4.127 4.340 0.021 0.000 0.211 452 L C 2.696 179.502 176.870 -0.106 0.000 1.089 452 L CA 1.776 56.456 54.840 -0.266 0.000 0.757 452 L CB -1.034 40.819 42.059 -0.343 0.000 0.899 452 L HN 0.498 nan 8.230 nan 0.000 0.434 453 T N -3.292 111.245 114.554 -0.029 0.000 2.821 453 T HA -0.169 4.194 4.350 0.021 0.000 0.267 453 T C 1.598 176.300 174.700 0.004 0.000 1.046 453 T CA 1.115 63.220 62.100 0.008 0.000 1.139 453 T CB -0.234 68.651 68.868 0.028 0.000 0.871 453 T HN 0.373 nan 8.240 nan 0.000 0.454 454 E N 1.058 121.277 120.200 0.031 0.000 2.058 454 E HA -0.047 4.316 4.350 0.021 0.000 0.194 454 E C 2.272 178.900 176.600 0.047 0.000 0.997 454 E CA 1.284 57.728 56.400 0.074 0.000 0.801 454 E CB -0.384 29.416 29.700 0.166 0.000 0.746 454 E HN 0.470 nan 8.360 nan 0.000 0.450 455 L N 0.662 121.894 121.223 0.015 0.000 2.046 455 L HA -0.167 4.186 4.340 0.021 0.000 0.208 455 L C 2.747 179.627 176.870 0.016 0.000 1.077 455 L CA 1.677 56.525 54.840 0.014 0.000 0.747 455 L CB -0.571 41.474 42.059 -0.023 0.000 0.896 455 L HN 0.311 nan 8.230 nan 0.000 0.432 456 T N -5.516 109.038 114.554 0.001 0.000 3.113 456 T HA -0.041 4.322 4.350 0.021 0.000 0.256 456 T C 1.342 176.050 174.700 0.014 0.000 1.131 456 T CA 0.847 62.952 62.100 0.010 0.000 1.074 456 T CB -0.373 68.495 68.868 0.000 0.000 0.944 456 T HN 0.390 nan 8.240 nan 0.000 0.516 457 T N -0.949 113.612 114.554 0.012 0.000 3.134 457 T HA 0.364 4.727 4.350 0.021 0.000 0.260 457 T C 0.431 175.139 174.700 0.014 0.000 1.027 457 T CA -0.675 61.431 62.100 0.009 0.000 0.913 457 T CB -0.512 68.358 68.868 0.003 0.000 1.046 457 T HN 0.389 nan 8.240 nan 0.000 0.553 458 K N 0.950 121.363 120.400 0.021 0.000 3.071 458 K HA -0.166 4.167 4.320 0.021 0.000 0.265 458 K C 0.972 177.592 176.600 0.035 0.000 1.060 458 K CA 0.429 56.728 56.287 0.020 0.000 0.767 458 K CB -1.935 30.561 32.500 -0.007 0.000 1.241 458 K HN 0.958 nan 8.250 nan 0.000 0.486 459 G N 0.089 108.923 108.800 0.056 0.000 2.137 459 G HA2 -0.313 3.660 3.960 0.021 0.000 0.237 459 G HA3 -0.313 3.660 3.960 0.021 0.000 0.237 459 G C -0.033 174.920 174.900 0.089 0.000 1.002 459 G CA 0.150 45.301 45.100 0.085 0.000 0.702 459 G HN 0.190 nan 8.290 nan 0.000 0.515 460 R N -0.168 120.368 120.500 0.060 0.000 2.679 460 R HA 0.316 4.669 4.340 0.021 0.000 0.268 460 R C 1.006 177.352 176.300 0.076 0.000 1.044 460 R CA -0.451 55.682 56.100 0.054 0.000 1.105 460 R CB 0.368 30.680 30.300 0.021 0.000 0.989 460 R HN 0.210 nan 8.270 nan 0.000 0.447 461 V N 6.057 126.026 119.914 0.091 0.000 2.557 461 V HA -0.008 4.124 4.120 0.021 0.000 0.301 461 V C -1.594 174.478 176.094 -0.036 0.000 1.026 461 V CA -0.746 61.612 62.300 0.098 0.000 1.137 461 V CB 0.175 32.079 31.823 0.135 0.000 0.917 461 V HN 0.618 nan 8.190 nan 0.000 0.484 462 P HA 0.030 nan 4.420 nan 0.000 0.269 462 P C -0.569 176.677 177.300 -0.090 0.000 1.211 462 P CA 0.048 62.968 63.100 -0.301 0.000 0.781 462 P CB -0.025 31.345 31.700 -0.551 0.000 0.877 463 Y N -2.186 118.033 120.300 -0.135 0.000 2.988 463 Y HA -0.173 4.389 4.550 0.021 0.000 0.193 463 Y C -1.713 174.147 175.900 -0.068 0.000 1.388 463 Y CA -0.583 57.468 58.100 -0.082 0.000 0.904 463 Y CB -2.580 35.815 38.460 -0.109 0.000 1.297 463 Y HN 0.366 nan 8.280 nan 0.000 0.432 464 P HA 0.195 nan 4.420 nan 0.000 0.265 464 P C 1.163 178.478 177.300 0.025 0.000 1.193 464 P CA 1.624 64.740 63.100 0.027 0.000 0.765 464 P CB 0.954 32.659 31.700 0.008 0.000 0.823 465 G N 1.727 110.538 108.800 0.018 0.000 2.168 465 G HA2 -0.283 3.690 3.960 0.021 0.000 0.263 465 G HA3 -0.283 3.690 3.960 0.021 0.000 0.263 465 G C 0.002 174.895 174.900 -0.012 0.000 0.977 465 G CA 0.009 45.111 45.100 0.003 0.000 0.659 465 G HN 0.486 nan 8.290 nan 0.000 0.533 466 M N 0.827 120.422 119.600 -0.007 0.000 2.294 466 M HA 0.552 5.044 4.480 0.021 0.000 0.335 466 M C 0.847 177.122 176.300 -0.042 0.000 1.079 466 M CA -0.959 54.315 55.300 -0.044 0.000 0.982 466 M CB 2.257 34.814 32.600 -0.071 0.000 1.651 466 M HN 0.311 nan 8.290 nan 0.000 0.437 467 V N 0.587 120.468 119.914 -0.055 0.000 3.214 467 V HA 0.340 4.473 4.120 0.021 0.000 0.306 467 V C 0.994 177.041 176.094 -0.079 0.000 1.078 467 V CA -0.578 61.695 62.300 -0.046 0.000 1.077 467 V CB 0.394 32.196 31.823 -0.035 0.000 1.121 467 V HN 0.856 nan 8.190 nan 0.000 0.468 468 N N 0.825 119.492 118.700 -0.056 0.000 2.037 468 N HA -0.218 4.534 4.740 0.021 0.000 0.196 468 N C 1.746 177.192 175.510 -0.107 0.000 1.034 468 N CA 2.303 55.309 53.050 -0.073 0.000 0.861 468 N CB -0.916 37.555 38.487 -0.027 0.000 1.039 468 N HN 0.842 nan 8.380 nan 0.000 0.427 469 R N 1.413 121.863 120.500 -0.083 0.000 2.091 469 R HA -0.059 4.294 4.340 0.021 0.000 0.238 469 R C 1.960 178.194 176.300 -0.111 0.000 1.136 469 R CA 1.662 57.710 56.100 -0.086 0.000 0.959 469 R CB -0.565 29.698 30.300 -0.062 0.000 0.856 469 R HN 0.408 nan 8.270 nan 0.000 0.437 470 E N -0.644 119.485 120.200 -0.118 0.000 2.110 470 E HA -0.135 4.228 4.350 0.021 0.000 0.193 470 E C 1.763 178.239 176.600 -0.207 0.000 0.988 470 E CA 1.453 57.768 56.400 -0.142 0.000 0.804 470 E CB 0.102 29.724 29.700 -0.131 0.000 0.745 470 E HN 0.235 nan 8.360 nan 0.000 0.458 471 V N 0.993 120.748 119.914 -0.264 0.000 2.287 471 V HA -0.282 3.850 4.120 0.021 0.000 0.248 471 V C 2.380 178.284 176.094 -0.316 0.000 1.053 471 V CA 1.420 63.463 62.300 -0.428 0.000 1.027 471 V CB -0.490 30.982 31.823 -0.584 0.000 0.646 471 V HN 0.256 nan 8.190 nan 0.000 0.447 472 L N 0.112 121.199 121.223 -0.227 0.000 1.955 472 L HA -0.231 4.122 4.340 0.021 0.000 0.213 472 L C 2.319 179.108 176.870 -0.135 0.000 1.072 472 L CA 2.328 57.062 54.840 -0.178 0.000 0.755 472 L CB -0.869 41.102 42.059 -0.147 0.000 0.888 472 L HN 0.300 nan 8.230 nan 0.000 0.432 473 D N -1.093 119.238 120.400 -0.116 0.000 2.106 473 D HA -0.211 4.442 4.640 0.021 0.000 0.191 473 D C 2.283 178.545 176.300 -0.062 0.000 0.997 473 D CA 1.143 55.095 54.000 -0.081 0.000 0.834 473 D CB -0.212 40.541 40.800 -0.077 0.000 0.956 473 D HN 0.348 nan 8.370 nan 0.000 0.448 474 Q N 0.191 119.937 119.800 -0.090 0.000 2.020 474 Q HA -0.086 4.266 4.340 0.021 0.000 0.202 474 Q C 2.554 178.604 176.000 0.082 0.000 0.982 474 Q CA 0.778 56.554 55.803 -0.044 0.000 0.838 474 Q CB -0.613 28.002 28.738 -0.205 0.000 0.899 474 Q HN 0.236 nan 8.270 nan 0.000 0.423 475 V N 1.848 121.794 119.914 0.053 0.000 2.469 475 V HA -0.213 3.920 4.120 0.021 0.000 0.251 475 V C 2.216 178.365 176.094 0.092 0.000 1.064 475 V CA 1.644 64.020 62.300 0.127 0.000 1.066 475 V CB -0.451 31.412 31.823 0.067 0.000 0.667 475 V HN 0.280 nan 8.190 nan 0.000 0.461 476 E N 0.295 120.507 120.200 0.020 0.000 2.152 476 E HA -0.090 4.273 4.350 0.021 0.000 0.192 476 E C 2.205 178.829 176.600 0.040 0.000 0.983 476 E CA 0.699 57.106 56.400 0.012 0.000 0.818 476 E CB -0.180 29.504 29.700 -0.027 0.000 0.758 476 E HN 0.587 nan 8.360 nan 0.000 0.467 477 R N -0.392 120.139 120.500 0.051 0.000 2.319 477 R HA 0.118 4.470 4.340 0.021 0.000 0.204 477 R C 1.040 177.395 176.300 0.092 0.000 0.954 477 R CA 0.561 56.698 56.100 0.061 0.000 1.066 477 R CB 0.319 30.649 30.300 0.050 0.000 0.991 477 R HN 0.186 nan 8.270 nan 0.000 0.486 478 G N 0.640 109.508 108.800 0.113 0.000 2.176 478 G HA2 -0.340 3.633 3.960 0.021 0.000 0.232 478 G HA3 -0.340 3.633 3.960 0.021 0.000 0.232 478 G C -0.077 174.899 174.900 0.127 0.000 0.986 478 G CA -0.220 44.948 45.100 0.114 0.000 0.643 478 G HN 0.463 nan 8.290 nan 0.000 0.522 479 Y N 2.874 123.209 120.300 0.059 0.000 2.717 479 Y HA 0.483 5.046 4.550 0.021 0.000 0.330 479 Y C 0.608 176.552 175.900 0.073 0.000 1.217 479 Y CA 0.175 58.313 58.100 0.063 0.000 1.506 479 Y CB 0.447 38.939 38.460 0.053 0.000 1.268 479 Y HN 0.204 nan 8.280 nan 0.000 0.561 480 R N 6.540 126.612 120.500 -0.713 0.000 2.686 480 R HA 0.334 4.686 4.340 0.021 0.000 0.283 480 R C -0.705 175.103 176.300 -0.820 0.000 0.978 480 R CA -1.146 54.634 56.100 -0.533 0.000 0.897 480 R CB 1.687 31.910 30.300 -0.129 0.000 1.192 480 R HN 0.859 nan 8.270 nan 0.000 0.457 481 M N 4.084 123.340 119.600 -0.572 0.000 2.245 481 M HA 0.067 4.560 4.480 0.021 0.000 0.335 481 M C -1.585 174.696 176.300 -0.031 0.000 1.155 481 M CA -0.527 54.584 55.300 -0.314 0.000 1.055 481 M CB 0.083 32.441 32.600 -0.403 0.000 1.670 481 M HN 0.207 nan 8.290 nan 0.000 0.447 482 P HA 0.057 nan 4.420 nan 0.000 0.277 482 P C -0.693 176.287 177.300 -0.533 0.000 1.271 482 P CA -0.678 62.287 63.100 -0.226 0.000 0.795 482 P CB 0.475 32.088 31.700 -0.145 0.000 1.101 483 C N 2.182 120.920 119.300 -0.936 0.000 2.648 483 C HA 0.159 4.631 4.460 0.021 0.000 0.406 483 C C -1.858 172.972 174.990 -0.267 0.000 1.406 483 C CA -0.868 57.723 59.018 -0.712 0.000 1.610 483 C CB -1.816 25.659 27.740 -0.442 0.000 2.451 483 C HN 0.397 nan 8.230 nan 0.000 0.608 484 P HA 0.227 nan 4.420 nan 0.000 0.269 484 P C -2.506 174.769 177.300 -0.043 0.000 1.215 484 P CA -0.752 62.307 63.100 -0.067 0.000 0.780 484 P CB -0.136 31.546 31.700 -0.030 0.000 0.898 485 P HA -0.003 nan 4.420 nan 0.000 0.265 485 P C 0.073 177.381 177.300 0.013 0.000 1.193 485 P CA 0.598 63.692 63.100 -0.010 0.000 0.765 485 P CB 0.068 31.764 31.700 -0.007 0.000 0.823 486 E N -1.796 118.420 120.200 0.026 0.000 3.916 486 E HA -0.237 4.126 4.350 0.021 0.000 0.331 486 E C -0.067 176.589 176.600 0.094 0.000 0.729 486 E CA 0.336 56.771 56.400 0.059 0.000 1.222 486 E CB -1.709 28.030 29.700 0.064 0.000 1.633 486 E HN 0.507 nan 8.360 nan 0.000 0.437 487 C N 1.996 121.336 119.300 0.067 0.000 2.415 487 C HA 0.390 4.863 4.460 0.021 0.000 0.369 487 C C -2.050 173.004 174.990 0.108 0.000 1.279 487 C CA -1.787 57.282 59.018 0.086 0.000 1.886 487 C CB -0.177 27.590 27.740 0.044 0.000 2.468 487 C HN 0.027 nan 8.230 nan 0.000 0.553 488 P HA 0.078 nan 4.420 nan 0.000 0.267 488 P C 0.532 177.923 177.300 0.151 0.000 1.200 488 P CA 0.483 63.687 63.100 0.173 0.000 0.772 488 P CB 0.514 32.365 31.700 0.253 0.000 0.855 489 E N 2.240 122.513 120.200 0.123 0.000 2.160 489 E HA -0.204 4.159 4.350 0.021 0.000 0.195 489 E C 1.742 178.427 176.600 0.142 0.000 0.991 489 E CA 2.087 58.565 56.400 0.130 0.000 0.810 489 E CB -0.675 29.082 29.700 0.095 0.000 0.742 489 E HN 0.466 nan 8.360 nan 0.000 0.466 490 S N -0.345 115.450 115.700 0.159 0.000 2.383 490 S HA -0.192 4.291 4.470 0.021 0.000 0.229 490 S C 1.947 176.711 174.600 0.273 0.000 1.030 490 S CA 1.225 59.554 58.200 0.214 0.000 1.002 490 S CB -0.487 62.847 63.200 0.223 0.000 0.829 490 S HN 0.299 nan 8.310 nan 0.000 0.467 491 L N 1.597 122.973 121.223 0.255 0.000 2.131 491 L HA 0.064 4.417 4.340 0.021 0.000 0.206 491 L C 2.543 179.396 176.870 -0.029 0.000 1.087 491 L CA 1.890 56.786 54.840 0.093 0.000 0.767 491 L CB -1.034 41.013 42.059 -0.019 0.000 0.917 491 L HN 0.541 nan 8.230 nan 0.000 0.441 492 H N -1.197 117.829 119.070 -0.074 0.000 2.421 492 H HA -0.189 4.380 4.556 0.022 0.000 0.298 492 H C 1.668 176.874 175.328 -0.204 0.000 1.087 492 H CA 1.687 57.650 56.048 -0.143 0.000 1.330 492 H CB 0.262 29.982 29.762 -0.071 0.000 1.388 492 H HN 0.510 nan 8.280 nan 0.000 0.526 493 D N 0.300 120.560 120.400 -0.234 0.000 2.144 493 D HA -0.152 4.501 4.640 0.021 0.000 0.199 493 D C 2.415 178.492 176.300 -0.371 0.000 0.984 493 D CA 0.707 54.538 54.000 -0.282 0.000 0.834 493 D CB -0.244 40.492 40.800 -0.106 0.000 0.955 493 D HN 0.338 nan 8.370 nan 0.000 0.465 494 L N -0.116 120.896 121.223 -0.353 0.000 2.046 494 L HA -0.066 4.286 4.340 0.021 0.000 0.208 494 L C 2.360 178.888 176.870 -0.570 0.000 1.077 494 L CA 1.500 56.065 54.840 -0.458 0.000 0.747 494 L CB -0.423 41.351 42.059 -0.475 0.000 0.896 494 L HN 0.141 nan 8.230 nan 0.000 0.432 495 M N -1.900 117.274 119.600 -0.710 0.000 2.073 495 M HA -0.314 4.179 4.480 0.021 0.000 0.258 495 M C 2.410 177.749 176.300 -1.602 0.000 1.070 495 M CA 2.102 56.631 55.300 -1.284 0.000 1.103 495 M CB -0.940 30.854 32.600 -1.343 0.000 1.321 495 M HN 0.363 nan 8.290 nan 0.000 0.405 496 C N 0.301 118.970 119.300 -1.052 0.000 2.422 496 C HA -0.146 4.326 4.460 0.021 0.000 0.279 496 C C 2.712 177.455 174.990 -0.411 0.000 1.305 496 C CA 0.839 59.510 59.018 -0.578 0.000 1.757 496 C CB -1.210 26.277 27.740 -0.422 0.000 1.962 496 C HN 0.565 nan 8.230 nan 0.000 0.499 497 Q N -0.826 118.713 119.800 -0.435 0.000 2.119 497 Q HA -0.182 4.171 4.340 0.021 0.000 0.201 497 Q C 2.283 178.089 176.000 -0.323 0.000 0.972 497 Q CA 1.586 57.192 55.803 -0.328 0.000 0.847 497 Q CB -0.313 28.224 28.738 -0.335 0.000 0.903 497 Q HN 0.712 nan 8.270 nan 0.000 0.433 498 C N -0.510 118.502 119.300 -0.480 0.000 2.432 498 C HA -0.088 4.385 4.460 0.021 0.000 0.282 498 C C 1.294 176.101 174.990 -0.304 0.000 1.388 498 C CA 0.033 58.807 59.018 -0.407 0.000 1.777 498 C CB -0.775 26.648 27.740 -0.527 0.000 1.882 498 C HN 0.614 nan 8.230 nan 0.000 0.520 499 W N 0.881 121.892 121.300 -0.481 0.000 3.102 499 W HA 0.350 5.024 4.660 0.023 0.000 0.401 499 W C 0.743 177.112 176.519 -0.250 0.000 1.070 499 W CA -1.054 55.803 57.345 -0.814 0.000 1.921 499 W CB -1.052 27.804 29.460 -1.007 0.000 1.118 499 W HN 0.248 nan 8.180 nan 0.000 0.647 500 R N 1.414 121.964 120.500 0.084 0.000 2.538 500 R HA -0.053 4.300 4.340 0.021 0.000 0.282 500 R C 1.784 178.240 176.300 0.261 0.000 1.009 500 R CA 0.187 56.362 56.100 0.124 0.000 1.063 500 R CB 0.694 31.014 30.300 0.033 0.000 0.945 500 R HN -0.299 nan 8.270 nan 0.000 0.414 501 K N 1.746 122.276 120.400 0.218 0.000 2.152 501 K HA -0.176 4.156 4.320 0.021 0.000 0.206 501 K C 0.072 176.756 176.600 0.140 0.000 1.048 501 K CA 1.589 58.001 56.287 0.207 0.000 0.933 501 K CB -0.075 32.504 32.500 0.131 0.000 0.721 501 K HN 0.494 nan 8.250 nan 0.000 0.447 502 D N -0.395 120.066 120.400 0.100 0.000 2.313 502 D HA 0.129 4.782 4.640 0.021 0.000 0.239 502 D C -1.997 174.343 176.300 0.067 0.000 1.142 502 D CA -2.495 51.542 54.000 0.061 0.000 0.847 502 D CB 1.530 42.349 40.800 0.031 0.000 1.082 502 D HN -0.081 nan 8.370 nan 0.000 0.480 503 P HA -0.110 nan 4.420 nan 0.000 0.218 503 P C 0.812 178.133 177.300 0.035 0.000 1.148 503 P CA 0.856 63.996 63.100 0.067 0.000 0.822 503 P CB 0.441 32.166 31.700 0.041 0.000 0.784 504 E N -0.316 119.893 120.200 0.014 0.000 2.347 504 E HA -0.113 4.250 4.350 0.021 0.000 0.196 504 E C 1.736 178.320 176.600 -0.027 0.000 1.008 504 E CA 0.669 57.065 56.400 -0.007 0.000 0.852 504 E CB -0.436 29.259 29.700 -0.008 0.000 0.783 504 E HN 0.481 nan 8.360 nan 0.000 0.505 505 E N 0.518 120.705 120.200 -0.021 0.000 2.216 505 E HA -0.028 4.335 4.350 0.021 0.000 0.192 505 E C 0.364 176.914 176.600 -0.083 0.000 0.988 505 E CA 0.136 56.508 56.400 -0.047 0.000 0.834 505 E CB 0.198 29.882 29.700 -0.026 0.000 0.772 505 E HN 0.110 nan 8.360 nan 0.000 0.479 506 R N 1.943 122.405 120.500 -0.064 0.000 2.594 506 R HA 0.103 4.456 4.340 0.021 0.000 0.272 506 R C -2.145 174.052 176.300 -0.172 0.000 1.074 506 R CA -1.362 54.673 56.100 -0.108 0.000 1.105 506 R CB -0.043 30.230 30.300 -0.045 0.000 1.008 506 R HN 0.024 nan 8.270 nan 0.000 0.472 507 P HA -0.014 nan 4.420 nan 0.000 0.273 507 P C -0.363 176.794 177.300 -0.238 0.000 1.250 507 P CA -0.291 62.645 63.100 -0.273 0.000 0.793 507 P CB 0.482 31.993 31.700 -0.316 0.000 1.011 508 T N -2.776 111.687 114.554 -0.151 0.000 2.847 508 T HA 0.285 4.648 4.350 0.021 0.000 0.279 508 T C 1.030 175.622 174.700 -0.179 0.000 0.984 508 T CA -0.293 61.728 62.100 -0.131 0.000 0.988 508 T CB 0.000 68.871 68.868 0.005 0.000 1.040 508 T HN 0.098 nan 8.240 nan 0.000 0.528 509 F N -0.005 119.915 119.950 -0.049 0.000 2.293 509 F HA 0.096 4.633 4.527 0.018 0.000 0.300 509 F C 2.591 178.349 175.800 -0.070 0.000 1.086 509 F CA 1.148 59.074 58.000 -0.123 0.000 1.375 509 F CB -0.508 38.405 39.000 -0.144 0.000 1.045 509 F HN 0.841 nan 8.300 nan 0.000 0.516 510 E N -0.312 119.981 120.200 0.156 0.000 2.038 510 E HA -0.325 4.037 4.350 0.021 0.000 0.195 510 E C 2.248 178.907 176.600 0.098 0.000 1.000 510 E CA 1.719 58.187 56.400 0.113 0.000 0.803 510 E CB -0.510 29.254 29.700 0.106 0.000 0.750 510 E HN 0.495 nan 8.360 nan 0.000 0.448 511 Y N 1.174 121.473 120.300 -0.001 0.000 2.097 511 Y HA -0.224 4.336 4.550 0.017 0.000 0.282 511 Y C 2.076 177.986 175.900 0.016 0.000 1.152 511 Y CA 1.920 60.019 58.100 -0.002 0.000 1.136 511 Y CB -0.312 38.116 38.460 -0.053 0.000 0.975 511 Y HN 0.043 nan 8.280 nan 0.000 0.498 512 L N 0.268 121.505 121.223 0.023 0.000 2.013 512 L HA -0.316 4.036 4.340 0.021 0.000 0.212 512 L C 2.738 179.598 176.870 -0.016 0.000 1.073 512 L CA 2.082 56.885 54.840 -0.061 0.000 0.753 512 L CB -0.825 41.104 42.059 -0.217 0.000 0.890 512 L HN 0.359 nan 8.230 nan 0.000 0.432 513 Q N -0.036 119.764 119.800 -0.001 0.000 2.084 513 Q HA -0.227 4.126 4.340 0.021 0.000 0.202 513 Q C 2.280 178.290 176.000 0.016 0.000 0.978 513 Q CA 1.808 57.630 55.803 0.030 0.000 0.844 513 Q CB -0.057 28.709 28.738 0.045 0.000 0.898 513 Q HN 0.534 nan 8.270 nan 0.000 0.426 514 A N 0.099 122.902 122.820 -0.029 0.000 1.929 514 A HA -0.146 4.187 4.320 0.021 0.000 0.216 514 A C 1.806 179.339 177.584 -0.086 0.000 1.176 514 A CA 0.987 52.992 52.037 -0.053 0.000 0.628 514 A CB -0.857 18.103 19.000 -0.067 0.000 0.816 514 A HN 0.603 nan 8.150 nan 0.000 0.444 515 F N 0.496 120.247 119.950 -0.332 0.000 2.134 515 F HA -0.124 4.414 4.527 0.018 0.000 0.299 515 F C 1.765 177.508 175.800 -0.095 0.000 1.097 515 F CA 1.813 59.630 58.000 -0.304 0.000 1.264 515 F CB -0.133 38.556 39.000 -0.519 0.000 1.001 515 F HN 0.134 nan 8.300 nan 0.000 0.479 516 L N -0.359 120.930 121.223 0.110 0.000 2.162 516 L HA -0.053 4.300 4.340 0.021 0.000 0.205 516 L C 2.293 179.173 176.870 0.017 0.000 1.086 516 L CA 0.854 55.731 54.840 0.062 0.000 0.778 516 L CB -0.661 41.480 42.059 0.136 0.000 0.928 516 L HN 0.067 nan 8.230 nan 0.000 0.446 517 E N 0.337 120.551 120.200 0.022 0.000 2.085 517 E HA -0.234 4.129 4.350 0.021 0.000 0.194 517 E C 1.041 177.647 176.600 0.009 0.000 0.994 517 E CA 1.450 57.866 56.400 0.027 0.000 0.801 517 E CB 0.014 29.728 29.700 0.023 0.000 0.743 517 E HN 0.409 nan 8.360 nan 0.000 0.453 518 D N -0.942 119.422 120.400 -0.059 0.000 2.339 518 D HA -0.038 4.615 4.640 0.021 0.000 0.217 518 D C 1.104 177.308 176.300 -0.159 0.000 1.050 518 D CA 0.040 53.984 54.000 -0.093 0.000 0.856 518 D CB -0.064 40.660 40.800 -0.128 0.000 0.922 518 D HN 0.169 nan 8.370 nan 0.000 0.518 519 Y N 0.476 120.552 120.300 -0.373 0.000 2.102 519 Y HA -0.289 4.272 4.550 0.019 0.000 0.280 519 Y C 1.416 176.979 175.900 -0.562 0.000 1.178 519 Y CA 1.715 59.439 58.100 -0.626 0.000 1.146 519 Y CB -0.386 37.623 38.460 -0.752 0.000 0.968 519 Y HN -0.067 nan 8.280 nan 0.000 0.504 520 F N -1.166 118.726 119.950 -0.098 0.000 2.802 520 F HA -0.054 4.486 4.527 0.021 0.000 0.300 520 F C 2.007 177.731 175.800 -0.127 0.000 1.168 520 F CA 1.160 59.081 58.000 -0.131 0.000 1.433 520 F CB -0.180 38.795 39.000 -0.041 0.000 1.115 520 F HN -0.018 nan 8.300 nan 0.000 0.582 521 T N -2.305 112.221 114.554 -0.046 0.000 3.044 521 T HA -0.022 4.340 4.350 0.021 0.000 0.237 521 T C 2.045 176.673 174.700 -0.121 0.000 1.001 521 T CA 0.960 63.030 62.100 -0.050 0.000 1.160 521 T CB -0.074 68.778 68.868 -0.027 0.000 0.889 521 T HN 0.014 nan 8.240 nan 0.000 0.442 522 S N 0.965 116.552 115.700 -0.188 0.000 2.458 522 S HA 0.042 4.524 4.470 0.021 0.000 0.223 522 S C 1.956 176.401 174.600 -0.258 0.000 1.019 522 S CA 0.804 58.890 58.200 -0.191 0.000 0.937 522 S CB -0.026 63.060 63.200 -0.190 0.000 0.788 522 S HN 0.491 nan 8.310 nan 0.000 0.511 523 T N 0.526 114.814 114.554 -0.443 0.000 3.085 523 T HA 0.203 4.566 4.350 0.021 0.000 0.241 523 T C 0.262 174.628 174.700 -0.555 0.000 0.988 523 T CA 0.165 61.941 62.100 -0.541 0.000 1.117 523 T CB 0.252 68.629 68.868 -0.817 0.000 0.978 523 T HN 0.065 nan 8.240 nan 0.000 0.454 524 E N 1.794 121.560 120.200 -0.723 0.000 3.651 524 E HA 0.208 4.570 4.350 0.021 0.000 0.220 524 E C -2.170 174.360 176.600 -0.117 0.000 1.222 524 E CA -1.522 54.643 56.400 -0.392 0.000 1.114 524 E CB 1.398 30.838 29.700 -0.433 0.000 1.278 524 E HN 0.294 nan 8.360 nan 0.000 0.412 525 P HA -0.090 nan 4.420 nan 0.000 0.226 525 P C 0.617 177.960 177.300 0.073 0.000 1.153 525 P CA 0.823 63.932 63.100 0.016 0.000 0.777 525 P CB 0.555 32.243 31.700 -0.020 0.000 0.794 526 Q N -1.510 118.331 119.800 0.067 0.000 2.175 526 Q HA 0.137 4.490 4.340 0.021 0.000 0.225 526 Q C -0.124 175.937 176.000 0.102 0.000 0.837 526 Q CA -0.710 55.133 55.803 0.066 0.000 1.032 526 Q CB -0.568 28.184 28.738 0.023 0.000 1.137 526 Q HN 0.200 nan 8.270 nan 0.000 0.483 527 Y N 1.297 121.648 120.300 0.084 0.000 2.895 527 Y HA -0.026 4.537 4.550 0.022 0.000 0.334 527 Y C -0.254 175.701 175.900 0.093 0.000 1.261 527 Y CA 0.497 58.683 58.100 0.144 0.000 1.560 527 Y CB 0.388 39.059 38.460 0.351 0.000 1.253 527 Y HN 0.057 nan 8.280 nan 0.000 0.582 528 Q N 7.858 127.185 119.800 -0.789 0.000 2.337 528 Q HA 0.481 4.834 4.340 0.021 0.000 0.270 528 Q C -2.683 172.742 176.000 -0.958 0.000 1.043 528 Q CA -2.343 53.032 55.803 -0.713 0.000 0.794 528 Q CB 1.766 30.326 28.738 -0.296 0.000 1.281 528 Q HN 0.490 nan 8.270 nan 0.000 0.446 529 P HA 0.170 nan 4.420 nan 0.000 0.265 529 P C -0.517 176.704 177.300 -0.131 0.000 1.193 529 P CA 0.067 63.004 63.100 -0.272 0.000 0.765 529 P CB 0.875 32.540 31.700 -0.059 0.000 0.823 530 G N 1.087 109.877 108.800 -0.016 0.000 2.938 530 G HA2 0.225 4.197 3.960 0.021 0.000 0.258 530 G HA3 0.225 4.197 3.960 0.021 0.000 0.258 530 G C 0.556 175.472 174.900 0.027 0.000 1.356 530 G CA -0.382 44.719 45.100 0.002 0.000 1.052 530 G HN 0.451 nan 8.290 nan 0.000 0.550 531 E N -0.892 119.321 120.200 0.022 0.000 2.107 531 E HA -0.062 4.300 4.350 0.021 0.000 0.191 531 E C 1.687 178.302 176.600 0.026 0.000 0.982 531 E CA 1.508 57.920 56.400 0.021 0.000 0.809 531 E CB 0.120 29.826 29.700 0.009 0.000 0.756 531 E HN 0.448 nan 8.360 nan 0.000 0.459 532 N N -0.973 117.747 118.700 0.033 0.000 2.564 532 N HA 0.155 4.907 4.740 0.021 0.000 0.202 532 N C 0.271 175.819 175.510 0.063 0.000 1.052 532 N CA 0.219 53.287 53.050 0.031 0.000 0.872 532 N CB 0.926 39.423 38.487 0.017 0.000 1.303 532 N HN 0.084 nan 8.380 nan 0.000 0.440 533 L N 0.000 121.282 121.223 0.098 0.000 2.949 533 L HA 0.000 4.353 4.340 0.021 0.000 0.249 533 L CA 0.000 54.936 54.840 0.159 0.000 0.813 533 L CB 0.000 42.153 42.059 0.156 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502