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 3gfp_1_A DATA FIRST_RESID 300 DATA SEQUENCE NVDAIKQLYX DCKNEADKFD VLTELYGLXT IGSSIIFVAT KKTANVLYGK DATA SEQUENCE LKSEGHEVSI LHGDLQTQER DRLIDDFREG RSKVLITTNV LARGIDIPTV DATA SEQUENCE SXVVNYDLPT LANGQADPAT YIHRIGRTGR FGRKGVAISF VHDKNSFNIL DATA SEQUENCE SAIQKYFGDI EXTRVPTDDW DEVEKIVKKV 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 300 N HA 0.000 nan 4.740 nan 0.000 0.220 300 N C 0.000 175.469 175.510 -0.069 0.000 1.280 300 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 300 N CB 0.000 38.438 38.487 -0.082 0.000 1.341 301 V N 2.038 121.901 119.914 -0.084 0.000 2.370 301 V HA -0.249 3.868 4.120 -0.005 0.000 0.252 301 V C 2.145 178.221 176.094 -0.029 0.000 1.068 301 V CA 2.540 64.791 62.300 -0.081 0.000 1.061 301 V CB -0.749 31.018 31.823 -0.092 0.000 0.656 301 V HN 0.346 nan 8.190 nan 0.000 0.455 302 D N 0.101 120.491 120.400 -0.016 0.000 2.178 302 D HA -0.116 4.521 4.640 -0.005 0.000 0.201 302 D C 2.118 178.412 176.300 -0.009 0.000 0.980 302 D CA 1.488 55.486 54.000 -0.003 0.000 0.842 302 D CB 0.115 40.914 40.800 -0.002 0.000 0.948 302 D HN 0.469 nan 8.370 nan 0.000 0.472 303 A N 0.106 122.913 122.820 -0.023 0.000 2.016 303 A HA 0.052 4.370 4.320 -0.005 0.000 0.217 303 A C 1.372 178.941 177.584 -0.024 0.000 1.162 303 A CA 0.093 52.115 52.037 -0.025 0.000 0.662 303 A CB -0.172 18.806 19.000 -0.037 0.000 0.812 303 A HN 0.208 nan 8.150 nan 0.000 0.450 304 I N 0.812 121.365 120.570 -0.028 0.000 2.471 304 I HA 0.103 4.270 4.170 -0.005 0.000 0.286 304 I C 0.267 176.384 176.117 0.000 0.000 1.079 304 I CA -0.414 60.872 61.300 -0.022 0.000 1.398 304 I CB 0.985 38.962 38.000 -0.038 0.000 1.403 304 I HN 0.003 nan 8.210 nan 0.000 0.530 305 K N 6.412 126.813 120.400 0.002 0.000 2.378 305 K HA 0.129 4.446 4.320 -0.005 0.000 0.288 305 K C -0.724 175.895 176.600 0.031 0.000 1.057 305 K CA 0.251 56.545 56.287 0.012 0.000 0.971 305 K CB 0.287 32.787 32.500 0.001 0.000 0.975 305 K HN 0.441 nan 8.250 nan 0.000 0.475 306 Q N 3.955 123.787 119.800 0.054 0.000 2.322 306 Q HA 0.491 4.828 4.340 -0.005 0.000 0.265 306 Q C -1.109 174.950 176.000 0.099 0.000 0.985 306 Q CA -0.892 54.969 55.803 0.097 0.000 0.849 306 Q CB 1.359 30.182 28.738 0.142 0.000 1.274 306 Q HN 0.392 nan 8.270 nan 0.000 0.449 307 L N 2.086 123.371 121.223 0.103 0.000 2.333 307 L HA 0.623 4.960 4.340 -0.005 0.000 0.263 307 L C -0.734 176.228 176.870 0.152 0.000 1.014 307 L CA -0.944 53.932 54.840 0.061 0.000 0.820 307 L CB 0.959 42.999 42.059 -0.031 0.000 1.352 307 L HN 0.583 nan 8.230 nan 0.000 0.421 311 C N 3.052 122.441 119.300 0.149 0.000 2.405 311 C HA 0.384 4.841 4.460 -0.005 0.000 0.365 311 C C 2.038 177.127 174.990 0.164 0.000 1.233 311 C CA -0.639 58.483 59.018 0.174 0.000 2.230 311 C CB 1.355 29.241 27.740 0.244 0.000 2.443 311 C HN 0.641 nan 8.230 nan 0.000 0.556 312 K N 1.789 122.276 120.400 0.143 0.000 2.057 312 K HA -0.076 4.241 4.320 -0.005 0.000 0.206 312 K C 0.763 177.441 176.600 0.130 0.000 1.050 312 K CA 1.407 57.761 56.287 0.113 0.000 0.935 312 K CB 0.055 32.612 32.500 0.095 0.000 0.715 312 K HN 0.958 nan 8.250 nan 0.000 0.439 313 N N -2.349 116.449 118.700 0.164 0.000 2.934 313 N HA -0.026 4.711 4.740 -0.005 0.000 0.253 313 N C -0.030 175.596 175.510 0.193 0.000 1.466 313 N CA -0.656 52.505 53.050 0.184 0.000 0.858 313 N CB 1.156 39.718 38.487 0.125 0.000 1.459 313 N HN -0.089 nan 8.380 nan 0.000 0.532 314 E N 0.394 120.692 120.200 0.163 0.000 2.058 314 E HA -0.204 4.143 4.350 -0.005 0.000 0.194 314 E C 1.911 178.502 176.600 -0.015 0.000 0.997 314 E CA 1.993 58.342 56.400 -0.085 0.000 0.801 314 E CB -0.270 29.361 29.700 -0.115 0.000 0.746 314 E HN 0.637 nan 8.360 nan 0.000 0.450 315 A N 1.034 123.886 122.820 0.052 0.000 1.933 315 A HA -0.209 4.108 4.320 -0.005 0.000 0.218 315 A C 1.741 179.420 177.584 0.159 0.000 1.175 315 A CA 1.849 53.935 52.037 0.082 0.000 0.628 315 A CB -0.491 18.546 19.000 0.061 0.000 0.814 315 A HN 0.270 nan 8.150 nan 0.000 0.444 316 D N -0.244 120.252 120.400 0.160 0.000 2.263 316 D HA -0.085 4.552 4.640 -0.005 0.000 0.208 316 D C 1.786 178.252 176.300 0.276 0.000 0.971 316 D CA 0.929 55.048 54.000 0.198 0.000 0.867 316 D CB -0.202 40.700 40.800 0.171 0.000 0.929 316 D HN 0.519 nan 8.370 nan 0.000 0.492 317 K N -0.135 120.430 120.400 0.276 0.000 2.074 317 K HA -0.185 4.132 4.320 -0.005 0.000 0.209 317 K C 1.985 178.878 176.600 0.489 0.000 1.048 317 K CA 0.909 57.416 56.287 0.368 0.000 0.926 317 K CB -0.316 32.196 32.500 0.020 0.000 0.713 317 K HN 0.144 nan 8.250 nan 0.000 0.444 318 F N 2.661 122.786 119.950 0.292 0.000 2.095 318 F HA -0.242 4.283 4.527 -0.004 0.000 0.298 318 F C 1.726 177.632 175.800 0.176 0.000 1.104 318 F CA 1.709 59.846 58.000 0.227 0.000 1.232 318 F CB -0.118 38.958 39.000 0.127 0.000 0.987 318 F HN 0.052 nan 8.300 nan 0.000 0.475 319 D N -0.106 120.407 120.400 0.187 0.000 2.149 319 D HA -0.131 4.506 4.640 -0.005 0.000 0.201 319 D C 2.516 178.842 176.300 0.044 0.000 0.972 319 D CA 1.535 55.553 54.000 0.030 0.000 0.835 319 D CB -0.390 40.475 40.800 0.108 0.000 0.966 319 D HN 0.278 nan 8.370 nan 0.000 0.476 320 V N 2.318 122.366 119.914 0.224 0.000 2.343 320 V HA -0.191 3.926 4.120 -0.005 0.000 0.247 320 V C 2.480 178.873 176.094 0.498 0.000 1.051 320 V CA 0.963 63.495 62.300 0.386 0.000 1.036 320 V CB -0.403 31.715 31.823 0.491 0.000 0.654 320 V HN 0.251 nan 8.190 nan 0.000 0.451 321 L N 0.152 121.679 121.223 0.507 0.000 1.994 321 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 321 L C 2.461 179.463 176.870 0.221 0.000 1.071 321 L CA 2.770 57.866 54.840 0.426 0.000 0.745 321 L CB -1.335 40.791 42.059 0.110 0.000 0.892 321 L HN 0.402 nan 8.230 nan 0.000 0.431 322 T N 0.226 114.744 114.554 -0.059 0.000 2.635 322 T HA -0.185 4.162 4.350 -0.005 0.000 0.267 322 T C 1.733 176.483 174.700 0.084 0.000 1.040 322 T CA 1.653 63.687 62.100 -0.109 0.000 1.156 322 T CB -0.146 68.528 68.868 -0.323 0.000 0.863 322 T HN 0.327 nan 8.240 nan 0.000 0.430 323 E N 0.753 120.999 120.200 0.076 0.000 2.106 323 E HA -0.017 4.330 4.350 -0.005 0.000 0.192 323 E C 2.187 179.021 176.600 0.390 0.000 0.984 323 E CA 0.446 56.908 56.400 0.103 0.000 0.806 323 E CB -0.596 28.933 29.700 -0.285 0.000 0.750 323 E HN 0.309 nan 8.360 nan 0.000 0.458 324 L N -0.127 121.386 121.223 0.483 0.000 2.042 324 L HA -0.184 4.153 4.340 -0.005 0.000 0.210 324 L C 2.065 179.051 176.870 0.192 0.000 1.076 324 L CA 1.663 56.731 54.840 0.380 0.000 0.749 324 L CB -0.597 41.679 42.059 0.362 0.000 0.893 324 L HN 0.079 nan 8.230 nan 0.000 0.432 325 Y N -0.676 119.704 120.300 0.133 0.000 2.439 325 Y HA -0.007 4.538 4.550 -0.007 0.000 0.292 325 Y C 2.348 178.371 175.900 0.205 0.000 1.130 325 Y CA 1.085 59.219 58.100 0.057 0.000 1.254 325 Y CB -0.426 37.906 38.460 -0.213 0.000 1.000 325 Y HN 0.281 nan 8.280 nan 0.000 0.554 326 G N -0.361 108.632 108.800 0.321 0.000 2.464 326 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.217 326 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.217 326 G C 0.858 175.866 174.900 0.181 0.000 1.138 326 G CA -0.075 45.172 45.100 0.244 0.000 0.793 326 G HN 0.159 nan 8.290 nan 0.000 0.539 330 I N -0.759 119.807 120.570 -0.007 0.000 3.264 330 I HA 0.998 5.165 4.170 -0.005 0.000 0.315 330 I C 0.702 176.825 176.117 0.010 0.000 1.154 330 I CA -1.312 59.982 61.300 -0.010 0.000 0.962 330 I CB 1.390 39.367 38.000 -0.038 0.000 1.265 330 I HN 0.531 nan 8.210 nan 0.000 0.463 331 G N 0.868 109.674 108.800 0.009 0.000 2.514 331 G HA2 0.380 4.337 3.960 -0.005 0.000 0.245 331 G HA3 0.380 4.337 3.960 -0.005 0.000 0.245 331 G C -0.046 174.871 174.900 0.029 0.000 1.488 331 G CA -0.004 45.100 45.100 0.008 0.000 1.063 331 G HN 0.985 nan 8.290 nan 0.000 0.557 332 S N -1.086 114.617 115.700 0.004 0.000 2.573 332 S HA 0.456 4.923 4.470 -0.005 0.000 0.277 332 S C 0.140 174.856 174.600 0.194 0.000 1.346 332 S CA 0.369 58.598 58.200 0.047 0.000 1.034 332 S CB 0.946 64.042 63.200 -0.173 0.000 0.879 332 S HN 1.573 nan 8.310 nan 0.000 0.528 333 S N 1.266 117.168 115.700 0.337 0.000 2.579 333 S HA 0.717 5.185 4.470 -0.005 0.000 0.272 333 S C -0.991 173.718 174.600 0.181 0.000 1.141 333 S CA -1.088 57.266 58.200 0.257 0.000 0.843 333 S CB 0.729 64.073 63.200 0.240 0.000 1.122 333 S HN 0.750 nan 8.310 nan 0.000 0.468 334 I N 1.580 122.160 120.570 0.016 0.000 2.433 334 I HA 0.464 4.631 4.170 -0.005 0.000 0.292 334 I C -0.926 175.043 176.117 -0.247 0.000 1.001 334 I CA -0.924 60.213 61.300 -0.272 0.000 1.119 334 I CB 1.744 39.424 38.000 -0.533 0.000 1.289 334 I HN 0.593 nan 8.210 nan 0.000 0.438 335 I N 5.937 126.326 120.570 -0.301 0.000 2.330 335 I HA 0.300 4.467 4.170 -0.005 0.000 0.289 335 I C -0.786 175.165 176.117 -0.277 0.000 1.001 335 I CA -0.351 60.843 61.300 -0.178 0.000 1.193 335 I CB 0.667 38.559 38.000 -0.180 0.000 1.345 335 I HN 0.331 nan 8.210 nan 0.000 0.461 336 F N 6.734 126.708 119.950 0.041 0.000 2.411 336 F HA 0.447 4.972 4.527 -0.003 0.000 0.355 336 F C 0.461 176.314 175.800 0.088 0.000 1.117 336 F CA -0.576 57.453 58.000 0.049 0.000 1.139 336 F CB 1.216 40.252 39.000 0.060 0.000 1.120 336 F HN 0.201 nan 8.300 nan 0.000 0.493 337 V N 0.495 120.539 119.914 0.216 0.000 3.074 337 V HA 0.859 4.976 4.120 -0.005 0.000 0.314 337 V C 0.210 176.402 176.094 0.163 0.000 1.117 337 V CA -0.490 61.926 62.300 0.194 0.000 1.014 337 V CB 1.308 33.184 31.823 0.089 0.000 1.057 337 V HN 0.749 nan 8.190 nan 0.000 0.438 338 A N 1.766 124.674 122.820 0.146 0.000 1.843 338 A HA 0.271 4.588 4.320 -0.005 0.000 0.213 338 A C 1.351 178.980 177.584 0.074 0.000 1.202 338 A CA 1.661 53.761 52.037 0.105 0.000 0.607 338 A CB -0.782 18.272 19.000 0.091 0.000 0.847 338 A HN 1.528 nan 8.150 nan 0.000 0.445 339 T N -3.736 110.853 114.554 0.058 0.000 2.918 339 T HA 0.444 4.791 4.350 -0.005 0.000 0.286 339 T C 0.583 175.283 174.700 0.000 0.000 1.026 339 T CA -0.173 61.942 62.100 0.025 0.000 1.031 339 T CB 1.993 70.870 68.868 0.016 0.000 1.046 339 T HN 0.298 nan 8.240 nan 0.000 0.479 340 K N 0.619 121.000 120.400 -0.031 0.000 2.103 340 K HA -0.201 4.116 4.320 -0.005 0.000 0.207 340 K C 2.067 178.613 176.600 -0.090 0.000 1.048 340 K CA 1.597 57.829 56.287 -0.092 0.000 0.930 340 K CB -0.184 32.212 32.500 -0.174 0.000 0.716 340 K HN 0.585 nan 8.250 nan 0.000 0.444 341 K N 0.507 120.869 120.400 -0.064 0.000 2.009 341 K HA -0.112 4.205 4.320 -0.005 0.000 0.210 341 K C 1.844 178.421 176.600 -0.038 0.000 1.049 341 K CA 2.480 58.735 56.287 -0.052 0.000 0.929 341 K CB -0.777 31.700 32.500 -0.039 0.000 0.714 341 K HN 0.128 nan 8.250 nan 0.000 0.440 342 T N 0.594 115.138 114.554 -0.017 0.000 2.684 342 T HA -0.163 4.184 4.350 -0.005 0.000 0.267 342 T C 1.845 176.518 174.700 -0.045 0.000 1.036 342 T CA 1.630 63.726 62.100 -0.007 0.000 1.148 342 T CB -0.677 68.222 68.868 0.052 0.000 0.863 342 T HN 0.427 nan 8.240 nan 0.000 0.436 343 A N 2.455 125.248 122.820 -0.045 0.000 1.883 343 A HA -0.211 4.106 4.320 -0.005 0.000 0.217 343 A C 2.278 179.854 177.584 -0.013 0.000 1.186 343 A CA 1.759 53.764 52.037 -0.052 0.000 0.624 343 A CB -0.730 18.247 19.000 -0.039 0.000 0.822 343 A HN 0.399 nan 8.150 nan 0.000 0.444 344 N N 0.035 118.722 118.700 -0.022 0.000 2.120 344 N HA -0.120 4.617 4.740 -0.005 0.000 0.188 344 N C 1.733 177.293 175.510 0.083 0.000 1.024 344 N CA 1.586 54.648 53.050 0.019 0.000 0.852 344 N CB -0.614 37.852 38.487 -0.035 0.000 1.003 344 N HN 0.271 nan 8.380 nan 0.000 0.424 345 V N 1.184 121.117 119.914 0.031 0.000 2.261 345 V HA -0.180 3.937 4.120 -0.005 0.000 0.246 345 V C 2.307 178.486 176.094 0.141 0.000 1.047 345 V CA 1.131 63.457 62.300 0.044 0.000 1.015 345 V CB -0.460 31.335 31.823 -0.048 0.000 0.642 345 V HN 0.146 nan 8.190 nan 0.000 0.446 346 L N -0.944 120.327 121.223 0.080 0.000 2.042 346 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 346 L C 2.296 179.150 176.870 -0.026 0.000 1.076 346 L CA 2.059 56.891 54.840 -0.013 0.000 0.749 346 L CB -1.233 40.683 42.059 -0.239 0.000 0.893 346 L HN 0.516 nan 8.230 nan 0.000 0.432 347 Y N 0.072 120.318 120.300 -0.090 0.000 2.145 347 Y HA -0.154 4.394 4.550 -0.004 0.000 0.286 347 Y C 2.338 178.222 175.900 -0.027 0.000 1.145 347 Y CA 1.770 59.826 58.100 -0.072 0.000 1.148 347 Y CB -0.742 37.686 38.460 -0.052 0.000 0.981 347 Y HN 0.132 nan 8.280 nan 0.000 0.507 348 G N 0.202 109.028 108.800 0.043 0.000 2.459 348 G HA2 -0.374 3.583 3.960 -0.005 0.000 0.217 348 G HA3 -0.374 3.583 3.960 -0.005 0.000 0.217 348 G C 1.631 176.486 174.900 -0.075 0.000 1.183 348 G CA 1.350 46.431 45.100 -0.032 0.000 0.776 348 G HN 0.374 nan 8.290 nan 0.000 0.552 349 K N 0.453 120.863 120.400 0.017 0.000 2.002 349 K HA 0.096 4.413 4.320 -0.005 0.000 0.209 349 K C 2.539 179.109 176.600 -0.051 0.000 1.048 349 K CA 1.009 57.318 56.287 0.037 0.000 0.930 349 K CB -0.716 31.875 32.500 0.150 0.000 0.714 349 K HN 0.337 nan 8.250 nan 0.000 0.438 350 L N 0.700 121.854 121.223 -0.116 0.000 2.046 350 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 350 L C 2.663 179.528 176.870 -0.008 0.000 1.077 350 L CA 1.653 56.455 54.840 -0.063 0.000 0.747 350 L CB -0.507 41.392 42.059 -0.267 0.000 0.896 350 L HN 0.288 nan 8.230 nan 0.000 0.432 351 K N 0.302 120.575 120.400 -0.211 0.000 2.032 351 K HA -0.215 4.102 4.320 -0.005 0.000 0.209 351 K C 2.348 178.867 176.600 -0.136 0.000 1.048 351 K CA 1.859 57.995 56.287 -0.250 0.000 0.927 351 K CB -0.076 32.090 32.500 -0.556 0.000 0.712 351 K HN 0.352 nan 8.250 nan 0.000 0.441 352 S N 0.382 116.017 115.700 -0.109 0.000 2.419 352 S HA -0.077 4.390 4.470 -0.005 0.000 0.233 352 S C 1.320 175.893 174.600 -0.046 0.000 1.016 352 S CA 0.866 59.030 58.200 -0.060 0.000 0.974 352 S CB -0.071 63.110 63.200 -0.032 0.000 0.786 352 S HN 0.284 nan 8.310 nan 0.000 0.492 353 E N 0.837 121.018 120.200 -0.032 0.000 2.489 353 E HA 0.220 4.568 4.350 -0.005 0.000 0.193 353 E C 1.353 177.856 176.600 -0.162 0.000 1.057 353 E CA 0.569 56.941 56.400 -0.047 0.000 0.866 353 E CB 0.007 29.729 29.700 0.037 0.000 0.916 353 E HN 0.749 nan 8.360 nan 0.000 0.500 354 G N 1.461 110.176 108.800 -0.141 0.000 2.176 354 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.232 354 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.232 354 G C 0.174 174.957 174.900 -0.194 0.000 0.986 354 G CA -0.264 44.736 45.100 -0.168 0.000 0.643 354 G HN 0.328 nan 8.290 nan 0.000 0.522 355 H N 0.986 120.031 119.070 -0.042 0.000 2.629 355 H HA 0.316 4.871 4.556 -0.002 0.000 0.357 355 H C -0.004 175.304 175.328 -0.033 0.000 1.121 355 H CA 0.180 56.215 56.048 -0.021 0.000 1.406 355 H CB 0.847 30.591 29.762 -0.030 0.000 1.456 355 H HN 0.204 nan 8.280 nan 0.000 0.579 356 E N 2.915 123.198 120.200 0.138 0.000 1.963 356 E HA 0.227 4.574 4.350 -0.005 0.000 0.274 356 E C -0.478 176.200 176.600 0.129 0.000 1.061 356 E CA -0.375 56.085 56.400 0.100 0.000 0.847 356 E CB 0.744 30.496 29.700 0.086 0.000 1.083 356 E HN 0.230 nan 8.360 nan 0.000 0.402 357 V N 1.471 121.450 119.914 0.108 0.000 2.823 357 V HA 0.547 4.664 4.120 -0.005 0.000 0.312 357 V C 0.110 176.366 176.094 0.270 0.000 1.072 357 V CA -0.769 61.611 62.300 0.133 0.000 0.937 357 V CB 2.335 34.172 31.823 0.023 0.000 1.013 357 V HN 0.456 nan 8.190 nan 0.000 0.430 358 S N 2.794 118.612 115.700 0.198 0.000 2.569 358 S HA 0.739 5.206 4.470 -0.005 0.000 0.280 358 S C -0.838 173.754 174.600 -0.014 0.000 1.111 358 S CA -0.526 57.743 58.200 0.115 0.000 0.887 358 S CB 1.852 65.085 63.200 0.054 0.000 1.095 358 S HN 0.542 nan 8.310 nan 0.000 0.476 359 I N 2.218 122.710 120.570 -0.131 0.000 2.377 359 I HA 0.424 4.591 4.170 -0.005 0.000 0.293 359 I C -0.812 175.211 176.117 -0.156 0.000 0.987 359 I CA -0.586 60.633 61.300 -0.135 0.000 1.185 359 I CB 1.413 39.334 38.000 -0.132 0.000 1.341 359 I HN 0.387 nan 8.210 nan 0.000 0.455 360 L N 8.022 129.159 121.223 -0.144 0.000 2.313 360 L HA 0.432 4.769 4.340 -0.005 0.000 0.273 360 L C -0.305 176.515 176.870 -0.084 0.000 1.028 360 L CA -0.230 54.512 54.840 -0.163 0.000 0.871 360 L CB -0.198 41.766 42.059 -0.158 0.000 1.242 360 L HN 0.679 nan 8.230 nan 0.000 0.434 361 H N 1.344 120.368 119.070 -0.075 0.000 2.812 361 H HA 0.424 4.977 4.556 -0.005 0.000 0.355 361 H C 0.480 175.786 175.328 -0.037 0.000 1.207 361 H CA -0.521 55.494 56.048 -0.054 0.000 1.217 361 H CB 1.745 31.468 29.762 -0.066 0.000 1.874 361 H HN 0.417 nan 8.280 nan 0.000 0.581 362 G N -0.105 108.818 108.800 0.205 0.000 2.443 362 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.219 362 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.219 362 G C 0.663 175.637 174.900 0.123 0.000 1.131 362 G CA 0.565 45.732 45.100 0.112 0.000 0.775 362 G HN 0.655 nan 8.290 nan 0.000 0.547 363 D N -0.098 120.484 120.400 0.303 0.000 2.317 363 D HA 0.033 4.670 4.640 -0.005 0.000 0.211 363 D C 0.861 177.204 176.300 0.071 0.000 0.966 363 D CA -0.102 54.015 54.000 0.195 0.000 0.876 363 D CB 0.157 41.094 40.800 0.229 0.000 0.927 363 D HN 0.076 nan 8.370 nan 0.000 0.519 364 L N 2.176 123.337 121.223 -0.103 0.000 2.514 364 L HA -0.055 4.282 4.340 -0.005 0.000 0.280 364 L C 0.801 177.622 176.870 -0.082 0.000 1.223 364 L CA 0.406 55.136 54.840 -0.184 0.000 0.864 364 L CB 0.251 42.108 42.059 -0.337 0.000 1.118 364 L HN -0.094 nan 8.230 nan 0.000 0.494 365 Q N 1.219 120.982 119.800 -0.061 0.000 2.354 365 Q HA 0.034 4.371 4.340 -0.005 0.000 0.244 365 Q C 1.298 177.273 176.000 -0.041 0.000 0.969 365 Q CA 0.254 56.035 55.803 -0.037 0.000 0.885 365 Q CB 0.597 29.320 28.738 -0.025 0.000 1.241 365 Q HN 0.773 nan 8.270 nan 0.000 0.461 366 T N 1.372 115.910 114.554 -0.026 0.000 2.737 366 T HA -0.256 4.091 4.350 -0.005 0.000 0.269 366 T C 1.403 176.091 174.700 -0.021 0.000 1.040 366 T CA 2.082 64.168 62.100 -0.022 0.000 1.142 366 T CB 0.302 69.163 68.868 -0.011 0.000 0.861 366 T HN 0.490 nan 8.240 nan 0.000 0.456 367 Q N 0.346 120.134 119.800 -0.019 0.000 2.079 367 Q HA 0.008 4.345 4.340 -0.005 0.000 0.200 367 Q C 2.402 178.389 176.000 -0.023 0.000 0.974 367 Q CA 1.647 57.440 55.803 -0.016 0.000 0.840 367 Q CB -0.084 28.647 28.738 -0.011 0.000 0.898 367 Q HN 0.684 nan 8.270 nan 0.000 0.430 368 E N -0.026 120.153 120.200 -0.035 0.000 2.110 368 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 368 E C 1.984 178.547 176.600 -0.061 0.000 0.988 368 E CA 0.776 57.147 56.400 -0.049 0.000 0.804 368 E CB -0.065 29.593 29.700 -0.070 0.000 0.745 368 E HN 0.196 nan 8.360 nan 0.000 0.458 369 R N 0.857 121.318 120.500 -0.065 0.000 2.057 369 R HA -0.142 4.195 4.340 -0.005 0.000 0.229 369 R C 1.690 177.968 176.300 -0.036 0.000 1.136 369 R CA 1.693 57.752 56.100 -0.069 0.000 0.952 369 R CB 0.058 30.319 30.300 -0.065 0.000 0.848 369 R HN 0.043 nan 8.270 nan 0.000 0.430 370 D N 0.074 120.462 120.400 -0.020 0.000 2.133 370 D HA -0.179 4.458 4.640 -0.005 0.000 0.195 370 D C 1.999 178.303 176.300 0.005 0.000 0.997 370 D CA 1.246 55.245 54.000 -0.002 0.000 0.840 370 D CB -0.136 40.664 40.800 0.001 0.000 0.947 370 D HN 0.244 nan 8.370 nan 0.000 0.452 371 R N -0.063 120.435 120.500 -0.002 0.000 2.066 371 R HA 0.008 4.345 4.340 -0.005 0.000 0.232 371 R C 2.572 178.882 176.300 0.017 0.000 1.131 371 R CA 0.523 56.627 56.100 0.006 0.000 0.955 371 R CB -0.384 29.915 30.300 -0.002 0.000 0.851 371 R HN 0.233 nan 8.270 nan 0.000 0.432 372 L N 0.414 121.637 121.223 0.001 0.000 2.083 372 L HA -0.179 4.158 4.340 -0.005 0.000 0.209 372 L C 2.342 179.245 176.870 0.054 0.000 1.083 372 L CA 1.200 56.047 54.840 0.011 0.000 0.752 372 L CB -0.278 41.756 42.059 -0.042 0.000 0.899 372 L HN 0.207 nan 8.230 nan 0.000 0.433 373 I N -0.529 120.064 120.570 0.039 0.000 2.233 373 I HA -0.257 3.910 4.170 -0.005 0.000 0.243 373 I C 2.091 178.292 176.117 0.140 0.000 1.093 373 I CA 1.017 62.369 61.300 0.086 0.000 1.380 373 I CB -0.370 37.655 38.000 0.042 0.000 1.067 373 I HN 0.222 nan 8.210 nan 0.000 0.413 374 D N 1.082 121.531 120.400 0.082 0.000 2.133 374 D HA -0.203 4.434 4.640 -0.005 0.000 0.195 374 D C 1.747 178.089 176.300 0.070 0.000 0.997 374 D CA 1.395 55.434 54.000 0.066 0.000 0.840 374 D CB -0.404 40.419 40.800 0.037 0.000 0.947 374 D HN 0.279 nan 8.370 nan 0.000 0.452 375 D N -0.520 119.928 120.400 0.079 0.000 2.144 375 D HA -0.130 4.507 4.640 -0.005 0.000 0.199 375 D C 1.807 178.168 176.300 0.102 0.000 0.984 375 D CA 0.366 54.411 54.000 0.074 0.000 0.834 375 D CB -0.429 40.415 40.800 0.073 0.000 0.955 375 D HN 0.210 nan 8.370 nan 0.000 0.465 376 F N 1.848 121.801 119.950 0.004 0.000 2.113 376 F HA -0.088 4.439 4.527 -0.001 0.000 0.297 376 F C 2.263 178.069 175.800 0.009 0.000 1.103 376 F CA 1.303 59.307 58.000 0.007 0.000 1.248 376 F CB 0.006 39.005 39.000 -0.001 0.000 0.999 376 F HN -0.219 nan 8.300 nan 0.000 0.475 377 R N 0.226 120.760 120.500 0.056 0.000 2.083 377 R HA -0.236 4.101 4.340 -0.005 0.000 0.237 377 R C 2.256 178.492 176.300 -0.107 0.000 1.137 377 R CA 1.858 57.930 56.100 -0.046 0.000 0.951 377 R CB -0.858 29.477 30.300 0.058 0.000 0.851 377 R HN 0.449 nan 8.270 nan 0.000 0.434 378 E N -0.216 119.951 120.200 -0.056 0.000 2.265 378 E HA -0.155 4.192 4.350 -0.005 0.000 0.196 378 E C 0.739 177.286 176.600 -0.087 0.000 0.996 378 E CA 0.995 57.362 56.400 -0.054 0.000 0.832 378 E CB 0.080 29.768 29.700 -0.020 0.000 0.756 378 E HN 0.545 nan 8.360 nan 0.000 0.491 379 G N 0.471 109.185 108.800 -0.143 0.000 2.163 379 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.213 379 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.213 379 G C 0.783 175.635 174.900 -0.080 0.000 0.991 379 G CA 0.278 45.284 45.100 -0.157 0.000 0.653 379 G HN 0.232 nan 8.290 nan 0.000 0.518 380 R N 0.542 121.020 120.500 -0.037 0.000 2.115 380 R HA 0.096 4.433 4.340 -0.005 0.000 0.230 380 R C 1.429 177.753 176.300 0.039 0.000 1.111 380 R CA 1.495 57.600 56.100 0.008 0.000 0.976 380 R CB -0.139 30.176 30.300 0.026 0.000 0.870 380 R HN 0.677 nan 8.270 nan 0.000 0.445 381 S N -0.485 115.256 115.700 0.068 0.000 2.568 381 S HA 0.409 4.876 4.470 -0.005 0.000 0.302 381 S C 0.216 174.884 174.600 0.113 0.000 1.082 381 S CA -1.052 57.234 58.200 0.143 0.000 1.009 381 S CB 2.491 65.840 63.200 0.248 0.000 1.069 381 S HN -0.125 nan 8.310 nan 0.000 0.500 382 K N 0.340 120.839 120.400 0.165 0.000 2.399 382 K HA 0.318 4.635 4.320 -0.005 0.000 0.196 382 K C -0.313 176.501 176.600 0.356 0.000 1.103 382 K CA 0.381 56.753 56.287 0.142 0.000 0.986 382 K CB 0.636 33.211 32.500 0.124 0.000 0.952 382 K HN 0.538 nan 8.250 nan 0.000 0.541 383 V N 2.570 122.694 119.914 0.349 0.000 2.444 383 V HA 0.327 4.444 4.120 -0.005 0.000 0.294 383 V C -0.989 175.157 176.094 0.086 0.000 1.022 383 V CA -1.038 61.400 62.300 0.230 0.000 0.850 383 V CB 1.891 33.724 31.823 0.017 0.000 0.992 383 V HN -0.012 nan 8.190 nan 0.000 0.426 384 L N 6.652 127.778 121.223 -0.160 0.000 2.298 384 L HA 0.634 4.971 4.340 -0.005 0.000 0.284 384 L C -0.474 176.181 176.870 -0.357 0.000 1.013 384 L CA 0.084 54.662 54.840 -0.437 0.000 0.824 384 L CB 1.117 42.517 42.059 -1.099 0.000 1.221 384 L HN 0.545 nan 8.230 nan 0.000 0.418 385 I N 4.456 124.876 120.570 -0.250 0.000 2.315 385 I HA 0.354 4.521 4.170 -0.005 0.000 0.291 385 I C 0.001 175.988 176.117 -0.217 0.000 1.006 385 I CA -0.294 60.867 61.300 -0.231 0.000 1.265 385 I CB 1.360 39.271 38.000 -0.148 0.000 1.387 385 I HN 0.663 nan 8.210 nan 0.000 0.475 386 T N 1.190 115.595 114.554 -0.249 0.000 2.809 386 T HA 0.438 4.785 4.350 -0.005 0.000 0.284 386 T C 0.066 174.767 174.700 0.001 0.000 0.992 386 T CA -0.839 61.171 62.100 -0.150 0.000 0.957 386 T CB 1.328 70.062 68.868 -0.223 0.000 0.942 386 T HN 0.639 nan 8.240 nan 0.000 0.439 387 T N 1.851 116.432 114.554 0.045 0.000 2.766 387 T HA 0.207 4.555 4.350 -0.005 0.000 0.295 387 T C 1.308 176.087 174.700 0.131 0.000 1.024 387 T CA -0.521 61.631 62.100 0.086 0.000 1.018 387 T CB 0.262 69.174 68.868 0.074 0.000 1.002 387 T HN 0.473 nan 8.240 nan 0.000 0.532 388 N N 0.296 119.069 118.700 0.122 0.000 2.258 388 N HA -0.102 4.635 4.740 -0.005 0.000 0.187 388 N C 1.870 177.431 175.510 0.085 0.000 1.012 388 N CA 0.719 53.837 53.050 0.113 0.000 0.870 388 N CB -0.937 37.599 38.487 0.082 0.000 0.977 388 N HN 0.504 nan 8.380 nan 0.000 0.434 389 V N 0.755 120.711 119.914 0.071 0.000 2.287 389 V HA -0.164 3.953 4.120 -0.005 0.000 0.248 389 V C 1.826 177.947 176.094 0.045 0.000 1.053 389 V CA 1.402 63.733 62.300 0.051 0.000 1.027 389 V CB -0.255 31.597 31.823 0.049 0.000 0.646 389 V HN 0.296 nan 8.190 nan 0.000 0.447 390 L N -0.655 120.603 121.223 0.058 0.000 2.857 390 L HA 0.350 4.687 4.340 -0.005 0.000 0.249 390 L C 2.143 179.065 176.870 0.088 0.000 1.172 390 L CA 0.436 55.307 54.840 0.051 0.000 0.980 390 L CB -0.222 41.857 42.059 0.034 0.000 1.299 390 L HN 0.263 nan 8.230 nan 0.000 0.535 391 A N 0.441 123.339 122.820 0.131 0.000 2.070 391 A HA -0.118 4.199 4.320 -0.005 0.000 0.220 391 A C 2.185 179.887 177.584 0.196 0.000 1.159 391 A CA 1.155 53.338 52.037 0.244 0.000 0.656 391 A CB -0.282 18.904 19.000 0.309 0.000 0.800 391 A HN 0.364 nan 8.150 nan 0.000 0.453 392 R N -0.329 120.174 120.500 0.004 0.000 2.320 392 R HA 0.110 4.447 4.340 -0.005 0.000 0.211 392 R C 1.032 177.152 176.300 -0.300 0.000 0.931 392 R CA 0.211 56.126 56.100 -0.307 0.000 1.071 392 R CB 0.091 30.242 30.300 -0.248 0.000 1.025 392 R HN 0.461 nan 8.270 nan 0.000 0.495 393 G N 0.071 108.868 108.800 -0.005 0.000 2.580 393 G HA2 0.149 4.106 3.960 -0.005 0.000 0.278 393 G HA3 0.149 4.106 3.960 -0.005 0.000 0.278 393 G C 0.903 175.882 174.900 0.132 0.000 1.212 393 G CA -0.637 44.486 45.100 0.037 0.000 0.939 393 G HN 0.006 nan 8.290 nan 0.000 0.513 394 I N 0.102 120.730 120.570 0.096 0.000 2.394 394 I HA -0.106 4.061 4.170 -0.005 0.000 0.251 394 I C 2.185 178.369 176.117 0.111 0.000 1.136 394 I CA 1.378 62.746 61.300 0.113 0.000 1.425 394 I CB -0.034 38.008 38.000 0.071 0.000 1.079 394 I HN 0.599 nan 8.210 nan 0.000 0.425 395 D N 0.938 121.392 120.400 0.090 0.000 2.355 395 D HA -0.066 4.571 4.640 -0.005 0.000 0.218 395 D C 0.860 177.206 176.300 0.078 0.000 1.004 395 D CA 0.228 54.272 54.000 0.072 0.000 0.880 395 D CB -0.221 40.606 40.800 0.046 0.000 0.911 395 D HN 0.062 nan 8.370 nan 0.000 0.528 396 I N 3.190 123.824 120.570 0.108 0.000 2.662 396 I HA 0.081 4.248 4.170 -0.005 0.000 0.285 396 I C -1.820 174.348 176.117 0.084 0.000 1.161 396 I CA -1.741 59.618 61.300 0.098 0.000 1.415 396 I CB -0.337 37.777 38.000 0.190 0.000 1.385 396 I HN -0.026 nan 8.210 nan 0.000 0.552 397 P HA 0.165 nan 4.420 nan 0.000 0.274 397 P C -0.314 177.075 177.300 0.149 0.000 1.246 397 P CA -0.378 62.809 63.100 0.143 0.000 0.795 397 P CB 0.451 32.303 31.700 0.255 0.000 1.006 398 T N 0.486 115.139 114.554 0.165 0.000 2.869 398 T HA 0.436 4.783 4.350 -0.005 0.000 0.295 398 T C 0.251 175.054 174.700 0.173 0.000 0.987 398 T CA -0.158 62.033 62.100 0.151 0.000 1.109 398 T CB 0.180 69.169 68.868 0.203 0.000 0.932 398 T HN 0.383 nan 8.240 nan 0.000 0.518 399 V N 0.272 120.271 119.914 0.141 0.000 3.181 399 V HA 0.876 4.993 4.120 -0.005 0.000 0.308 399 V C 0.174 176.324 176.094 0.093 0.000 1.214 399 V CA -1.265 61.124 62.300 0.149 0.000 1.053 399 V CB 1.621 33.573 31.823 0.215 0.000 1.069 399 V HN 0.887 nan 8.190 nan 0.000 0.441 403 V N 4.296 124.374 119.914 0.273 0.000 2.378 403 V HA 0.472 4.589 4.120 -0.005 0.000 0.288 403 V C -0.014 176.313 176.094 0.390 0.000 1.016 403 V CA -0.795 61.709 62.300 0.341 0.000 0.840 403 V CB 1.895 33.943 31.823 0.374 0.000 0.994 403 V HN 0.845 nan 8.190 nan 0.000 0.431 404 N N 3.765 122.703 118.700 0.397 0.000 2.663 404 N HA 0.099 4.836 4.740 -0.005 0.000 0.250 404 N C 0.513 176.251 175.510 0.379 0.000 1.129 404 N CA -0.083 53.192 53.050 0.374 0.000 0.995 404 N CB 0.642 39.322 38.487 0.321 0.000 1.324 404 N HN 0.796 nan 8.380 nan 0.000 0.512 405 Y N 1.461 121.835 120.300 0.124 0.000 2.184 405 Y HA -0.052 4.496 4.550 -0.004 0.000 0.290 405 Y C -0.026 175.885 175.900 0.018 0.000 1.129 405 Y CA 1.139 59.151 58.100 -0.147 0.000 1.144 405 Y CB 0.487 38.790 38.460 -0.263 0.000 0.995 405 Y HN 0.235 nan 8.280 nan 0.000 0.513 406 D N 0.910 121.410 120.400 0.167 0.000 2.278 406 D HA 0.282 4.919 4.640 -0.005 0.000 0.245 406 D C -0.710 175.690 176.300 0.166 0.000 1.052 406 D CA -0.285 53.785 54.000 0.117 0.000 0.834 406 D CB 1.815 42.703 40.800 0.147 0.000 1.194 406 D HN 0.129 nan 8.370 nan 0.000 0.481 407 L N 3.146 124.461 121.223 0.153 0.000 2.426 407 L HA 0.253 4.590 4.340 -0.005 0.000 0.271 407 L C -1.830 175.112 176.870 0.120 0.000 1.169 407 L CA -1.499 53.434 54.840 0.156 0.000 0.836 407 L CB 0.071 42.202 42.059 0.119 0.000 1.112 407 L HN 0.112 nan 8.230 nan 0.000 0.465 408 P HA 0.161 nan 4.420 nan 0.000 0.282 408 P C -0.759 176.570 177.300 0.048 0.000 1.262 408 P CA -0.219 62.929 63.100 0.081 0.000 0.773 408 P CB 1.044 32.795 31.700 0.085 0.000 0.879 409 T N 0.667 115.240 114.554 0.031 0.000 2.906 409 T HA 0.604 4.951 4.350 -0.005 0.000 0.295 409 T C 0.342 175.041 174.700 -0.001 0.000 1.075 409 T CA -0.961 61.143 62.100 0.007 0.000 1.005 409 T CB 0.841 69.716 68.868 0.011 0.000 1.136 409 T HN 0.121 nan 8.240 nan 0.000 0.498 410 L N 1.191 122.402 121.223 -0.019 0.000 2.479 410 L HA 0.502 4.839 4.340 -0.005 0.000 0.248 410 L C 2.289 179.152 176.870 -0.011 0.000 1.205 410 L CA -0.737 54.090 54.840 -0.020 0.000 0.817 410 L CB 0.001 42.038 42.059 -0.036 0.000 1.162 410 L HN 0.974 nan 8.230 nan 0.000 0.486 411 A N 0.989 123.803 122.820 -0.011 0.000 2.024 411 A HA -0.182 4.136 4.320 -0.005 0.000 0.220 411 A C 1.593 179.173 177.584 -0.007 0.000 1.164 411 A CA 1.875 53.908 52.037 -0.006 0.000 0.643 411 A CB -0.865 18.131 19.000 -0.006 0.000 0.806 411 A HN 0.923 nan 8.150 nan 0.000 0.451 412 N N -1.342 117.350 118.700 -0.013 0.000 2.383 412 N HA 0.250 4.987 4.740 -0.005 0.000 0.192 412 N C 0.996 176.498 175.510 -0.014 0.000 1.141 412 N CA 1.064 54.106 53.050 -0.014 0.000 0.851 412 N CB -0.315 38.160 38.487 -0.019 0.000 0.976 412 N HN 0.735 nan 8.380 nan 0.000 0.465 413 G N -0.920 107.874 108.800 -0.011 0.000 2.176 413 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.253 413 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.253 413 G C -0.132 174.755 174.900 -0.021 0.000 0.979 413 G CA 0.095 45.190 45.100 -0.008 0.000 0.641 413 G HN 0.409 nan 8.290 nan 0.000 0.530 414 Q N 0.376 120.155 119.800 -0.035 0.000 2.382 414 Q HA 0.621 4.958 4.340 -0.005 0.000 0.229 414 Q C 0.866 176.826 176.000 -0.067 0.000 1.006 414 Q CA 0.326 56.095 55.803 -0.056 0.000 0.916 414 Q CB 0.983 29.680 28.738 -0.067 0.000 1.235 414 Q HN 0.896 nan 8.270 nan 0.000 0.512 415 A N 1.500 124.262 122.820 -0.096 0.000 2.520 415 A HA -0.007 4.310 4.320 -0.005 0.000 0.235 415 A C 0.015 177.531 177.584 -0.113 0.000 1.065 415 A CA 0.033 52.005 52.037 -0.108 0.000 0.764 415 A CB 0.041 18.945 19.000 -0.159 0.000 1.002 415 A HN 0.595 nan 8.150 nan 0.000 0.502 416 D N 2.598 122.959 120.400 -0.064 0.000 2.479 416 D HA 0.308 4.945 4.640 -0.005 0.000 0.247 416 D C -1.626 174.683 176.300 0.015 0.000 1.119 416 D CA -1.916 52.058 54.000 -0.043 0.000 0.922 416 D CB 1.063 41.860 40.800 -0.004 0.000 1.014 416 D HN 0.211 nan 8.370 nan 0.000 0.510 417 P HA -0.070 nan 4.420 nan 0.000 0.221 417 P C 1.171 178.685 177.300 0.356 0.000 1.150 417 P CA 0.503 63.681 63.100 0.131 0.000 0.800 417 P CB 0.390 31.870 31.700 -0.366 0.000 0.787 418 A N 0.227 123.150 122.820 0.171 0.000 1.902 418 A HA -0.132 4.185 4.320 -0.005 0.000 0.217 418 A C 2.347 180.023 177.584 0.152 0.000 1.181 418 A CA 2.378 54.522 52.037 0.180 0.000 0.623 418 A CB -1.846 17.200 19.000 0.076 0.000 0.818 418 A HN 0.182 nan 8.150 nan 0.000 0.443 419 T N -1.838 112.777 114.554 0.102 0.000 2.812 419 T HA -0.107 4.240 4.350 -0.005 0.000 0.264 419 T C 1.772 176.506 174.700 0.056 0.000 1.042 419 T CA 1.434 63.563 62.100 0.050 0.000 1.140 419 T CB -0.424 68.450 68.868 0.010 0.000 0.870 419 T HN 0.528 nan 8.240 nan 0.000 0.445 420 Y N 1.319 121.633 120.300 0.023 0.000 2.114 420 Y HA -0.197 4.351 4.550 -0.004 0.000 0.282 420 Y C 2.153 178.027 175.900 -0.042 0.000 1.165 420 Y CA 1.187 59.292 58.100 0.009 0.000 1.148 420 Y CB -0.393 38.140 38.460 0.122 0.000 0.972 420 Y HN 0.113 nan 8.280 nan 0.000 0.504 421 I N -0.370 120.275 120.570 0.124 0.000 2.439 421 I HA -0.257 3.910 4.170 -0.005 0.000 0.251 421 I C 2.613 178.659 176.117 -0.118 0.000 1.139 421 I CA 1.542 62.765 61.300 -0.130 0.000 1.438 421 I CB -0.808 37.066 38.000 -0.209 0.000 1.085 421 I HN 0.415 nan 8.210 nan 0.000 0.427 422 H N 1.023 120.023 119.070 -0.117 0.000 2.353 422 H HA -0.137 4.417 4.556 -0.004 0.000 0.300 422 H C 2.319 177.530 175.328 -0.194 0.000 1.090 422 H CA 1.697 57.674 56.048 -0.118 0.000 1.327 422 H CB 0.173 29.886 29.762 -0.081 0.000 1.383 422 H HN 0.293 nan 8.280 nan 0.000 0.508 423 R N 0.322 120.614 120.500 -0.347 0.000 2.070 423 R HA -0.118 4.219 4.340 -0.005 0.000 0.232 423 R C 2.768 178.871 176.300 -0.327 0.000 1.138 423 R CA 1.973 57.730 56.100 -0.571 0.000 0.936 423 R CB -0.372 29.363 30.300 -0.943 0.000 0.839 423 R HN 0.478 nan 8.270 nan 0.000 0.429 424 I N -2.351 117.979 120.570 -0.400 0.000 2.928 424 I HA 0.101 4.268 4.170 -0.005 0.000 0.266 424 I C 1.915 177.909 176.117 -0.205 0.000 1.234 424 I CA 1.394 62.517 61.300 -0.296 0.000 1.483 424 I CB -0.404 37.352 38.000 -0.407 0.000 1.097 424 I HN 0.030 nan 8.210 nan 0.000 0.455 425 G N 1.346 110.010 108.800 -0.226 0.000 2.625 425 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.214 425 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.214 425 G C 1.544 176.346 174.900 -0.163 0.000 1.132 425 G CA -0.046 44.942 45.100 -0.186 0.000 0.782 425 G HN 0.257 nan 8.290 nan 0.000 0.538 426 R N 0.456 120.872 120.500 -0.140 0.000 2.316 426 R HA 0.027 4.364 4.340 -0.005 0.000 0.202 426 R C 1.209 177.490 176.300 -0.031 0.000 1.029 426 R CA 0.883 56.944 56.100 -0.064 0.000 1.018 426 R CB -0.657 29.652 30.300 0.014 0.000 0.888 426 R HN 0.515 nan 8.270 nan 0.000 0.471 427 T N -4.851 109.668 114.554 -0.057 0.000 2.942 427 T HA 0.537 4.884 4.350 -0.005 0.000 0.289 427 T C 0.895 175.545 174.700 -0.084 0.000 1.044 427 T CA -0.056 62.019 62.100 -0.041 0.000 1.023 427 T CB 2.397 71.254 68.868 -0.018 0.000 1.123 427 T HN 0.192 nan 8.240 nan 0.000 0.512 428 G N 1.240 109.999 108.800 -0.069 0.000 2.143 428 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.248 428 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.248 428 G C 0.083 174.892 174.900 -0.150 0.000 0.991 428 G CA 0.214 45.263 45.100 -0.085 0.000 0.689 428 G HN 0.954 nan 8.290 nan 0.000 0.522 429 R N -1.243 119.123 120.500 -0.223 0.000 2.532 429 R HA 0.584 4.921 4.340 -0.005 0.000 0.272 429 R C 0.747 176.838 176.300 -0.349 0.000 1.032 429 R CA -0.555 55.235 56.100 -0.518 0.000 1.089 429 R CB 0.299 30.062 30.300 -0.896 0.000 1.098 429 R HN 0.413 nan 8.270 nan 0.000 0.526 430 F N 0.503 120.451 119.950 -0.003 0.000 3.067 430 F HA -0.221 4.303 4.527 -0.006 0.000 0.279 430 F C 1.182 176.979 175.800 -0.004 0.000 0.945 430 F CA 1.146 59.144 58.000 -0.003 0.000 0.948 430 F CB -2.212 36.788 39.000 -0.002 0.000 0.898 430 F HN 1.068 nan 8.300 nan 0.000 0.746 431 G N -0.882 107.966 108.800 0.078 0.000 2.179 431 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.260 431 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.260 431 G C 0.563 175.483 174.900 0.034 0.000 0.977 431 G CA 0.178 45.309 45.100 0.051 0.000 0.641 431 G HN 0.642 nan 8.290 nan 0.000 0.533 432 R N 0.372 120.894 120.500 0.036 0.000 2.490 432 R HA 0.479 4.816 4.340 -0.005 0.000 0.278 432 R C 0.523 176.822 176.300 -0.001 0.000 1.069 432 R CA -0.467 55.647 56.100 0.024 0.000 1.080 432 R CB 0.748 31.073 30.300 0.041 0.000 1.030 432 R HN 0.205 nan 8.270 nan 0.000 0.491 433 K N 1.056 121.456 120.400 -0.001 0.000 2.383 433 K HA 0.126 4.443 4.320 -0.005 0.000 0.286 433 K C -0.223 176.371 176.600 -0.009 0.000 1.051 433 K CA -0.043 56.239 56.287 -0.008 0.000 0.974 433 K CB 0.799 33.295 32.500 -0.006 0.000 0.968 433 K HN 0.752 nan 8.250 nan 0.000 0.475 434 G N 2.379 111.168 108.800 -0.019 0.000 2.377 434 G HA2 0.447 4.404 3.960 -0.005 0.000 0.299 434 G HA3 0.447 4.404 3.960 -0.005 0.000 0.299 434 G C -1.314 173.581 174.900 -0.008 0.000 1.150 434 G CA -0.600 44.489 45.100 -0.018 0.000 0.847 434 G HN 0.531 nan 8.290 nan 0.000 0.501 435 V N 1.012 120.927 119.914 0.003 0.000 2.760 435 V HA 0.877 4.994 4.120 -0.005 0.000 0.309 435 V C -0.543 175.569 176.094 0.031 0.000 1.077 435 V CA -0.532 61.775 62.300 0.012 0.000 0.910 435 V CB 1.676 33.502 31.823 0.005 0.000 1.008 435 V HN 1.425 nan 8.190 nan 0.000 0.424 436 A N 7.261 130.107 122.820 0.044 0.000 2.335 436 A HA 0.867 5.184 4.320 -0.005 0.000 0.304 436 A C -0.890 176.766 177.584 0.119 0.000 1.118 436 A CA -0.577 51.503 52.037 0.071 0.000 0.757 436 A CB 0.998 20.011 19.000 0.022 0.000 1.188 436 A HN 0.916 nan 8.150 nan 0.000 0.460 437 I N 2.255 122.924 120.570 0.165 0.000 2.362 437 I HA 0.338 4.505 4.170 -0.005 0.000 0.289 437 I C 0.082 176.391 176.117 0.319 0.000 0.994 437 I CA -0.150 61.269 61.300 0.197 0.000 1.158 437 I CB 2.011 40.113 38.000 0.169 0.000 1.315 437 I HN 0.555 nan 8.210 nan 0.000 0.451 438 S N 5.318 121.206 115.700 0.313 0.000 2.593 438 S HA 0.617 5.084 4.470 -0.005 0.000 0.297 438 S C -0.679 174.149 174.600 0.381 0.000 1.112 438 S CA -0.486 57.955 58.200 0.401 0.000 1.043 438 S CB 1.354 64.765 63.200 0.352 0.000 1.054 438 S HN 0.281 nan 8.310 nan 0.000 0.516 439 F N 1.420 121.484 119.950 0.190 0.000 2.427 439 F HA 0.547 5.070 4.527 -0.006 0.000 0.346 439 F C -0.128 175.774 175.800 0.169 0.000 1.120 439 F CA -0.629 57.467 58.000 0.160 0.000 1.033 439 F CB 1.381 40.397 39.000 0.025 0.000 1.126 439 F HN 0.165 nan 8.300 nan 0.000 0.462 440 V N 4.000 124.095 119.914 0.302 0.000 2.680 440 V HA 0.298 4.415 4.120 -0.005 0.000 0.309 440 V C 0.205 176.471 176.094 0.287 0.000 1.052 440 V CA -0.503 61.948 62.300 0.253 0.000 0.908 440 V CB 1.795 33.732 31.823 0.190 0.000 1.001 440 V HN 0.906 nan 8.190 nan 0.000 0.431 441 H N 1.091 120.243 119.070 0.136 0.000 3.680 441 H HA 0.319 4.872 4.556 -0.005 0.000 0.260 441 H C -0.650 174.730 175.328 0.087 0.000 1.183 441 H CA 0.205 56.321 56.048 0.114 0.000 1.159 441 H CB 1.137 30.962 29.762 0.105 0.000 1.567 441 H HN 0.709 nan 8.280 nan 0.000 0.648 442 D N 0.342 120.534 120.400 -0.347 0.000 2.692 442 D HA 0.165 4.802 4.640 -0.005 0.000 0.303 442 D C 0.627 176.851 176.300 -0.125 0.000 1.278 442 D CA -0.792 53.076 54.000 -0.221 0.000 0.852 442 D CB 1.427 42.072 40.800 -0.259 0.000 1.375 442 D HN -0.098 nan 8.370 nan 0.000 0.453 443 K N -0.515 119.842 120.400 -0.072 0.000 2.057 443 K HA -0.162 4.155 4.320 -0.005 0.000 0.207 443 K C 1.514 178.127 176.600 0.022 0.000 1.049 443 K CA 1.614 57.895 56.287 -0.009 0.000 0.931 443 K CB -0.320 32.169 32.500 -0.019 0.000 0.714 443 K HN 0.378 nan 8.250 nan 0.000 0.440 444 N N 0.927 119.604 118.700 -0.039 0.000 2.043 444 N HA -0.176 4.562 4.740 -0.005 0.000 0.193 444 N C 1.727 177.209 175.510 -0.046 0.000 1.037 444 N CA 2.244 55.272 53.050 -0.036 0.000 0.851 444 N CB -0.158 38.306 38.487 -0.039 0.000 1.027 444 N HN 0.147 nan 8.380 nan 0.000 0.422 445 S N -0.824 114.813 115.700 -0.105 0.000 2.382 445 S HA -0.154 4.313 4.470 -0.005 0.000 0.228 445 S C 2.054 176.627 174.600 -0.045 0.000 1.027 445 S CA 0.842 58.998 58.200 -0.073 0.000 0.991 445 S CB -1.047 62.081 63.200 -0.120 0.000 0.823 445 S HN 0.436 nan 8.310 nan 0.000 0.469 446 F N 3.708 123.562 119.950 -0.160 0.000 2.134 446 F HA -0.084 4.440 4.527 -0.005 0.000 0.299 446 F C 2.026 177.727 175.800 -0.166 0.000 1.097 446 F CA 1.685 59.574 58.000 -0.185 0.000 1.264 446 F CB -0.555 38.352 39.000 -0.155 0.000 1.001 446 F HN 0.120 nan 8.300 nan 0.000 0.479 447 N N 0.963 119.644 118.700 -0.032 0.000 2.166 447 N HA -0.172 4.566 4.740 -0.005 0.000 0.186 447 N C 2.037 177.434 175.510 -0.189 0.000 1.019 447 N CA 1.817 54.804 53.050 -0.105 0.000 0.856 447 N CB -0.509 37.975 38.487 -0.004 0.000 0.993 447 N HN 0.383 nan 8.380 nan 0.000 0.426 448 I N 0.314 120.792 120.570 -0.154 0.000 2.179 448 I HA -0.248 3.919 4.170 -0.005 0.000 0.242 448 I C 2.149 178.128 176.117 -0.231 0.000 1.088 448 I CA 0.725 61.933 61.300 -0.153 0.000 1.357 448 I CB -0.177 37.770 38.000 -0.089 0.000 1.051 448 I HN 0.066 nan 8.210 nan 0.000 0.409 449 L N 0.123 121.170 121.223 -0.294 0.000 2.046 449 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 449 L C 2.678 179.285 176.870 -0.438 0.000 1.077 449 L CA 1.927 56.546 54.840 -0.370 0.000 0.747 449 L CB -0.706 41.108 42.059 -0.409 0.000 0.896 449 L HN 0.191 nan 8.230 nan 0.000 0.432 450 S N -0.958 114.402 115.700 -0.566 0.000 2.368 450 S HA -0.186 4.282 4.470 -0.005 0.000 0.225 450 S C 2.160 176.592 174.600 -0.280 0.000 1.030 450 S CA 1.260 59.166 58.200 -0.490 0.000 0.999 450 S CB -0.408 62.431 63.200 -0.601 0.000 0.844 450 S HN 0.613 nan 8.310 nan 0.000 0.459 451 A N 1.226 123.900 122.820 -0.244 0.000 1.902 451 A HA 0.015 4.332 4.320 -0.005 0.000 0.217 451 A C 2.125 179.602 177.584 -0.178 0.000 1.181 451 A CA 1.496 53.426 52.037 -0.178 0.000 0.623 451 A CB -0.756 18.144 19.000 -0.167 0.000 0.818 451 A HN 0.627 nan 8.150 nan 0.000 0.443 452 I N -0.621 119.813 120.570 -0.228 0.000 2.179 452 I HA -0.320 3.847 4.170 -0.005 0.000 0.242 452 I C 2.815 178.878 176.117 -0.090 0.000 1.088 452 I CA 1.843 63.011 61.300 -0.221 0.000 1.357 452 I CB -0.375 37.379 38.000 -0.409 0.000 1.051 452 I HN 0.557 nan 8.210 nan 0.000 0.409 453 Q N 1.563 121.278 119.800 -0.141 0.000 2.045 453 Q HA -0.278 4.059 4.340 -0.005 0.000 0.206 453 Q C 2.169 178.171 176.000 0.004 0.000 0.991 453 Q CA 1.952 57.727 55.803 -0.047 0.000 0.851 453 Q CB -0.001 28.669 28.738 -0.113 0.000 0.911 453 Q HN 0.432 nan 8.270 nan 0.000 0.418 454 K N -0.555 119.817 120.400 -0.046 0.000 2.057 454 K HA -0.201 4.116 4.320 -0.005 0.000 0.207 454 K C 2.092 178.676 176.600 -0.027 0.000 1.049 454 K CA 1.415 57.683 56.287 -0.031 0.000 0.931 454 K CB -0.397 32.076 32.500 -0.045 0.000 0.714 454 K HN 0.311 nan 8.250 nan 0.000 0.440 455 Y N 0.575 120.745 120.300 -0.217 0.000 2.207 455 Y HA -0.178 4.369 4.550 -0.005 0.000 0.287 455 Y C 1.294 176.979 175.900 -0.357 0.000 1.156 455 Y CA 1.447 59.336 58.100 -0.352 0.000 1.182 455 Y CB -0.163 37.959 38.460 -0.563 0.000 0.979 455 Y HN -0.055 nan 8.280 nan 0.000 0.521 456 F N -0.568 119.360 119.950 -0.036 0.000 2.692 456 F HA 0.281 4.806 4.527 -0.004 0.000 0.303 456 F C 1.572 177.324 175.800 -0.079 0.000 1.114 456 F CA 0.475 58.422 58.000 -0.088 0.000 1.361 456 F CB 0.485 39.502 39.000 0.028 0.000 1.063 456 F HN 0.173 nan 8.300 nan 0.000 0.550 457 G N -0.018 108.807 108.800 0.042 0.000 2.198 457 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.156 457 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.156 457 G C 0.081 174.992 174.900 0.019 0.000 1.012 457 G CA -0.218 44.892 45.100 0.016 0.000 0.692 457 G HN 0.250 nan 8.290 nan 0.000 0.492 458 D N -0.302 120.112 120.400 0.024 0.000 2.699 458 D HA -0.188 4.449 4.640 -0.005 0.000 0.239 458 D C 0.548 176.865 176.300 0.028 0.000 1.136 458 D CA 1.165 55.174 54.000 0.015 0.000 0.668 458 D CB -1.228 39.572 40.800 0.001 0.000 1.060 458 D HN 0.938 nan 8.370 nan 0.000 0.429 459 I N 0.464 121.061 120.570 0.046 0.000 2.720 459 I HA 0.086 4.253 4.170 -0.005 0.000 0.287 459 I C 1.175 177.321 176.117 0.049 0.000 1.090 459 I CA -0.564 60.763 61.300 0.045 0.000 1.384 459 I CB 0.607 38.638 38.000 0.051 0.000 1.420 459 I HN -0.027 nan 8.210 nan 0.000 0.575 463 R N 2.646 122.881 120.500 -0.442 0.000 2.401 463 R HA 0.500 4.837 4.340 -0.005 0.000 0.299 463 R C -0.802 175.197 176.300 -0.501 0.000 1.064 463 R CA -0.173 55.399 56.100 -0.880 0.000 1.000 463 R CB 0.325 30.331 30.300 -0.490 0.000 0.973 463 R HN 0.430 nan 8.270 nan 0.000 0.438 464 V N 8.080 127.686 119.914 -0.514 0.000 2.311 464 V HA 0.303 4.420 4.120 -0.005 0.000 0.275 464 V C -2.026 173.926 176.094 -0.236 0.000 1.022 464 V CA -1.837 60.272 62.300 -0.318 0.000 0.830 464 V CB 1.336 32.977 31.823 -0.304 0.000 1.012 464 V HN 0.827 nan 8.190 nan 0.000 0.452 465 P HA 0.175 nan 4.420 nan 0.000 0.284 465 P C 0.963 178.243 177.300 -0.033 0.000 1.343 465 P CA -0.128 62.922 63.100 -0.083 0.000 0.826 465 P CB 1.039 32.700 31.700 -0.064 0.000 0.956 466 T N -0.869 113.707 114.554 0.036 0.000 3.072 466 T HA -0.125 4.222 4.350 -0.005 0.000 0.266 466 T C 1.086 175.938 174.700 0.254 0.000 1.127 466 T CA 0.801 63.012 62.100 0.185 0.000 1.107 466 T CB -0.608 68.404 68.868 0.240 0.000 0.910 466 T HN 0.333 nan 8.240 nan 0.000 0.513 467 D N 0.769 121.255 120.400 0.143 0.000 2.347 467 D HA -0.062 4.575 4.640 -0.005 0.000 0.215 467 D C 0.309 176.687 176.300 0.131 0.000 0.976 467 D CA 0.345 54.420 54.000 0.126 0.000 0.884 467 D CB -0.210 40.636 40.800 0.076 0.000 0.915 467 D HN 0.422 nan 8.370 nan 0.000 0.526 468 D N -0.217 120.256 120.400 0.122 0.000 2.432 468 D HA 0.016 4.653 4.640 -0.005 0.000 0.265 468 D C 0.249 176.620 176.300 0.118 0.000 1.160 468 D CA -0.775 53.285 54.000 0.100 0.000 0.911 468 D CB -0.301 40.518 40.800 0.031 0.000 1.052 468 D HN 0.079 nan 8.370 nan 0.000 0.508 469 W N 2.689 123.987 121.300 -0.003 0.000 2.467 469 W HA -0.120 4.535 4.660 -0.008 0.000 0.275 469 W C 0.517 177.032 176.519 -0.006 0.000 1.239 469 W CA 0.561 57.904 57.345 -0.003 0.000 1.266 469 W CB 0.453 29.917 29.460 0.007 0.000 1.112 469 W HN 0.367 nan 8.180 nan 0.000 0.576 470 D N 0.398 120.862 120.400 0.107 0.000 2.123 470 D HA -0.237 4.400 4.640 -0.005 0.000 0.196 470 D C 1.774 178.029 176.300 -0.075 0.000 0.992 470 D CA 1.774 55.786 54.000 0.020 0.000 0.833 470 D CB -0.422 40.401 40.800 0.038 0.000 0.954 470 D HN 0.187 nan 8.370 nan 0.000 0.455 471 E N 0.420 120.568 120.200 -0.087 0.000 2.072 471 E HA -0.091 4.256 4.350 -0.005 0.000 0.190 471 E C 2.049 178.516 176.600 -0.223 0.000 0.982 471 E CA 0.475 56.801 56.400 -0.124 0.000 0.803 471 E CB -0.159 29.486 29.700 -0.091 0.000 0.755 471 E HN 0.014 nan 8.360 nan 0.000 0.453 472 V N 1.170 120.869 119.914 -0.358 0.000 2.282 472 V HA -0.306 3.811 4.120 -0.005 0.000 0.249 472 V C 2.169 177.954 176.094 -0.516 0.000 1.057 472 V CA 2.410 64.358 62.300 -0.586 0.000 1.032 472 V CB -0.600 30.505 31.823 -1.196 0.000 0.645 472 V HN 0.338 nan 8.190 nan 0.000 0.447 473 E N -0.152 119.760 120.200 -0.481 0.000 2.077 473 E HA -0.280 4.067 4.350 -0.005 0.000 0.193 473 E C 2.293 178.792 176.600 -0.169 0.000 0.989 473 E CA 1.483 57.721 56.400 -0.270 0.000 0.800 473 E CB -0.195 29.423 29.700 -0.136 0.000 0.746 473 E HN 0.555 nan 8.360 nan 0.000 0.452 474 K N 1.023 121.335 120.400 -0.147 0.000 2.009 474 K HA -0.191 4.126 4.320 -0.005 0.000 0.210 474 K C 2.093 178.627 176.600 -0.111 0.000 1.049 474 K CA 1.440 57.665 56.287 -0.103 0.000 0.929 474 K CB -0.129 32.320 32.500 -0.086 0.000 0.714 474 K HN 0.045 nan 8.250 nan 0.000 0.440 475 I N 0.524 121.007 120.570 -0.144 0.000 2.179 475 I HA -0.263 3.904 4.170 -0.005 0.000 0.242 475 I C 2.248 178.288 176.117 -0.128 0.000 1.088 475 I CA 0.913 62.132 61.300 -0.135 0.000 1.357 475 I CB -0.183 37.719 38.000 -0.163 0.000 1.051 475 I HN 0.011 nan 8.210 nan 0.000 0.409 476 V N 0.777 120.595 119.914 -0.160 0.000 2.358 476 V HA -0.283 3.834 4.120 -0.005 0.000 0.246 476 V C 2.515 178.552 176.094 -0.094 0.000 1.047 476 V CA 1.876 64.095 62.300 -0.135 0.000 1.035 476 V CB -0.634 31.088 31.823 -0.168 0.000 0.658 476 V HN 0.335 nan 8.190 nan 0.000 0.452 477 K N 0.636 120.983 120.400 -0.088 0.000 2.063 477 K HA -0.218 4.099 4.320 -0.005 0.000 0.208 477 K C 2.138 178.708 176.600 -0.050 0.000 1.048 477 K CA 1.787 58.038 56.287 -0.059 0.000 0.928 477 K CB -0.298 32.172 32.500 -0.051 0.000 0.713 477 K HN 0.420 nan 8.250 nan 0.000 0.442 478 K N 0.083 120.449 120.400 -0.056 0.000 1.965 478 K HA -0.086 4.231 4.320 -0.005 0.000 0.218 478 K C 0.566 177.141 176.600 -0.042 0.000 1.048 478 K CA 1.313 57.572 56.287 -0.046 0.000 0.960 478 K CB -0.426 32.044 32.500 -0.051 0.000 0.732 478 K HN -0.010 nan 8.250 nan 0.000 0.444 479 V N 0.000 119.884 119.914 -0.049 0.000 2.409 479 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 479 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 479 V CB 0.000 31.793 31.823 -0.049 0.000 1.184 479 V HN 0.000 nan 8.190 nan 0.000 0.556