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 2hyy_1_B DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LKEXTMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT YTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQ 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 233 D HA 0.000 nan 4.640 nan 0.000 0.175 233 D C 0.000 176.325 176.300 0.042 0.000 2.045 233 D CA 0.000 54.038 54.000 0.064 0.000 0.868 233 D CB 0.000 40.858 40.800 0.097 0.000 0.688 234 K N 1.639 122.016 120.400 -0.038 0.000 2.360 234 K HA -0.111 4.209 4.320 0.000 0.000 0.201 234 K C 1.696 178.194 176.600 -0.169 0.000 1.046 234 K CA 1.438 57.638 56.287 -0.146 0.000 0.940 234 K CB -0.763 31.569 32.500 -0.280 0.000 0.748 234 K HN 0.625 nan 8.250 nan 0.000 0.465 235 W N 1.159 122.457 121.300 -0.003 0.000 2.453 235 W HA 0.084 4.744 4.660 0.001 0.000 0.289 235 W C 0.664 177.167 176.519 -0.026 0.000 1.215 235 W CA -0.339 56.993 57.345 -0.021 0.000 1.297 235 W CB 0.468 29.904 29.460 -0.040 0.000 1.113 235 W HN 0.126 nan 8.180 nan 0.000 0.551 236 E N 1.775 122.092 120.200 0.195 0.000 2.529 236 E HA -0.032 4.319 4.350 0.000 0.000 0.259 236 E C 0.193 176.846 176.600 0.089 0.000 0.966 236 E CA 0.818 57.281 56.400 0.105 0.000 0.937 236 E CB 0.004 29.744 29.700 0.067 0.000 0.923 236 E HN 0.264 nan 8.360 nan 0.000 0.468 237 M N 0.254 119.900 119.600 0.075 0.000 2.704 237 M HA 0.467 4.947 4.480 0.000 0.000 0.284 237 M C -0.491 175.855 176.300 0.077 0.000 1.275 237 M CA -1.034 54.319 55.300 0.088 0.000 0.811 237 M CB 1.974 34.615 32.600 0.070 0.000 1.741 237 M HN -0.108 nan 8.290 nan 0.000 0.458 238 E N 2.254 122.520 120.200 0.110 0.000 2.044 238 E HA 0.189 4.539 4.350 0.000 0.000 0.282 238 E C 0.622 177.281 176.600 0.098 0.000 1.031 238 E CA -0.159 56.294 56.400 0.089 0.000 0.824 238 E CB 1.284 31.043 29.700 0.099 0.000 1.076 238 E HN 0.720 nan 8.360 nan 0.000 0.395 239 R N 1.830 122.356 120.500 0.044 0.000 2.185 239 R HA -0.169 4.171 4.340 0.000 0.000 0.247 239 R C 1.147 177.522 176.300 0.125 0.000 1.159 239 R CA 1.742 57.879 56.100 0.062 0.000 0.988 239 R CB -0.699 29.512 30.300 -0.148 0.000 0.871 239 R HN 0.164 nan 8.270 nan 0.000 0.458 240 T N 1.441 116.047 114.554 0.088 0.000 2.699 240 T HA -0.141 4.210 4.350 0.000 0.000 0.268 240 T C 0.989 175.766 174.700 0.127 0.000 1.036 240 T CA 1.832 63.985 62.100 0.089 0.000 1.147 240 T CB -0.386 68.520 68.868 0.064 0.000 0.862 240 T HN 0.360 nan 8.240 nan 0.000 0.446 241 D N 0.477 120.984 120.400 0.179 0.000 2.221 241 D HA 0.007 4.647 4.640 0.000 0.000 0.204 241 D C 0.337 176.830 176.300 0.321 0.000 0.982 241 D CA 0.717 54.882 54.000 0.274 0.000 0.857 241 D CB -0.233 40.839 40.800 0.453 0.000 0.934 241 D HN 0.355 nan 8.370 nan 0.000 0.475 242 I N 0.574 121.290 120.570 0.244 0.000 2.321 242 I HA 0.096 4.266 4.170 0.000 0.000 0.291 242 I C -0.000 176.189 176.117 0.119 0.000 0.998 242 I CA -0.226 61.186 61.300 0.185 0.000 1.227 242 I CB 1.828 39.895 38.000 0.111 0.000 1.368 242 I HN -0.340 nan 8.210 nan 0.000 0.466 243 T N 7.006 121.610 114.554 0.084 0.000 2.737 243 T HA 0.345 4.695 4.350 0.000 0.000 0.296 243 T C 0.337 175.034 174.700 -0.005 0.000 0.922 243 T CA -0.576 61.547 62.100 0.038 0.000 1.079 243 T CB 0.165 69.050 68.868 0.029 0.000 0.892 243 T HN 0.261 nan 8.240 nan 0.000 0.514 244 M N 3.812 123.392 119.600 -0.033 0.000 2.242 244 M HA 0.347 4.827 4.480 0.000 0.000 0.344 244 M C 0.695 176.968 176.300 -0.045 0.000 1.140 244 M CA 0.123 55.372 55.300 -0.086 0.000 1.160 244 M CB 0.572 33.064 32.600 -0.179 0.000 1.491 244 M HN 0.598 nan 8.290 nan 0.000 0.459 245 K N 1.193 121.573 120.400 -0.034 0.000 2.221 245 K HA 0.369 4.689 4.320 0.000 0.000 0.294 245 K C -0.387 176.273 176.600 0.100 0.000 0.960 245 K CA -0.617 55.657 56.287 -0.020 0.000 1.024 245 K CB -0.013 32.395 32.500 -0.154 0.000 3.406 245 K HN 0.771 nan 8.250 nan 0.000 1.152 246 H N 0.895 120.042 119.070 0.129 0.000 2.525 246 H HA 0.335 4.891 4.556 0.000 0.000 0.339 246 H C -0.438 174.914 175.328 0.041 0.000 1.109 246 H CA -0.658 55.459 56.048 0.115 0.000 1.352 246 H CB 0.537 30.326 29.762 0.046 0.000 1.461 246 H HN 0.119 nan 8.280 nan 0.000 0.533 247 K N 2.283 122.660 120.400 -0.038 0.000 2.550 247 K HA -0.034 4.287 4.320 0.000 0.000 0.280 247 K C -0.183 176.421 176.600 0.007 0.000 0.987 247 K CA 0.125 56.183 56.287 -0.381 0.000 1.048 247 K CB 0.327 32.599 32.500 -0.380 0.000 0.879 247 K HN 0.510 nan 8.250 nan 0.000 0.491 248 L N 1.485 122.701 121.223 -0.011 0.000 2.453 248 L HA 0.132 4.472 4.340 0.000 0.000 0.261 248 L C 1.430 178.422 176.870 0.203 0.000 1.179 248 L CA 0.402 55.343 54.840 0.167 0.000 0.813 248 L CB 0.776 42.898 42.059 0.105 0.000 1.110 248 L HN 1.017 nan 8.230 nan 0.000 0.466 249 G N 1.392 110.330 108.800 0.229 0.000 2.258 249 G HA2 -0.241 3.719 3.960 0.000 0.000 0.274 249 G HA3 -0.241 3.719 3.960 0.000 0.000 0.274 249 G C 0.848 175.746 174.900 -0.003 0.000 1.021 249 G CA 0.591 45.767 45.100 0.127 0.000 0.798 249 G HN 1.405 nan 8.290 nan 0.000 0.507 250 G N -1.110 107.704 108.800 0.024 0.000 2.386 250 G HA2 0.263 4.223 3.960 0.000 0.000 0.295 250 G HA3 0.263 4.223 3.960 0.000 0.000 0.295 250 G C 2.092 176.962 174.900 -0.051 0.000 0.979 250 G CA 0.926 46.015 45.100 -0.018 0.000 1.193 250 G HN 2.492 nan 8.290 nan 0.000 0.508 251 G N -0.689 108.076 108.800 -0.059 0.000 2.189 251 G HA2 -0.420 3.541 3.960 0.000 0.000 0.267 251 G HA3 -0.420 3.541 3.960 0.000 0.000 0.267 251 G C 1.175 176.005 174.900 -0.115 0.000 0.975 251 G CA 1.344 46.393 45.100 -0.085 0.000 0.644 251 G HN 1.287 nan 8.290 nan 0.000 0.537 252 Q N -1.005 118.674 119.800 -0.201 0.000 2.242 252 Q HA -0.190 4.150 4.340 0.000 0.000 0.211 252 Q C 1.389 177.092 176.000 -0.494 0.000 0.992 252 Q CA 2.120 57.677 55.803 -0.410 0.000 0.889 252 Q CB -0.158 28.170 28.738 -0.683 0.000 0.913 252 Q HN 0.836 nan 8.270 nan 0.000 0.422 253 Y N -1.172 119.043 120.300 -0.141 0.000 2.681 253 Y HA 0.349 4.899 4.550 0.000 0.000 0.267 253 Y C 1.056 176.894 175.900 -0.104 0.000 1.166 253 Y CA -0.162 57.842 58.100 -0.160 0.000 1.209 253 Y CB 0.680 38.959 38.460 -0.302 0.000 1.161 253 Y HN 0.259 nan 8.280 nan 0.000 0.534 254 G N 0.827 109.639 108.800 0.019 0.000 2.528 254 G HA2 -0.280 3.681 3.960 0.000 0.000 0.262 254 G HA3 -0.280 3.681 3.960 0.000 0.000 0.262 254 G C -0.041 174.854 174.900 -0.010 0.000 1.200 254 G CA -0.332 44.774 45.100 0.010 0.000 0.951 254 G HN 0.221 nan 8.290 nan 0.000 0.566 255 E N 1.006 121.234 120.200 0.046 0.000 2.222 255 E HA 0.367 4.717 4.350 0.000 0.000 0.312 255 E C -0.007 176.663 176.600 0.115 0.000 1.263 255 E CA 0.279 56.740 56.400 0.103 0.000 1.356 255 E CB 0.040 29.857 29.700 0.196 0.000 1.180 255 E HN 0.509 nan 8.360 nan 0.000 0.494 256 V N 2.365 122.231 119.914 -0.080 0.000 2.531 256 V HA 0.342 4.463 4.120 0.000 0.000 0.301 256 V C -0.715 175.236 176.094 -0.239 0.000 1.034 256 V CA -0.897 61.374 62.300 -0.048 0.000 0.865 256 V CB 0.969 32.737 31.823 -0.093 0.000 0.995 256 V HN 0.246 nan 8.190 nan 0.000 0.424 257 Y N 0.993 121.249 120.300 -0.073 0.000 2.468 257 Y HA 0.447 4.997 4.550 0.000 0.000 0.342 257 Y C 0.472 176.295 175.900 -0.129 0.000 1.021 257 Y CA -0.943 57.098 58.100 -0.098 0.000 1.079 257 Y CB 1.541 39.921 38.460 -0.133 0.000 1.226 257 Y HN 0.619 nan 8.280 nan 0.000 0.460 258 E N 1.165 121.319 120.200 -0.077 0.000 2.324 258 E HA 0.407 4.758 4.350 0.000 0.000 0.271 258 E C -0.331 176.176 176.600 -0.155 0.000 1.028 258 E CA -0.086 56.194 56.400 -0.201 0.000 0.890 258 E CB 0.519 29.894 29.700 -0.541 0.000 1.004 258 E HN 0.890 nan 8.360 nan 0.000 0.431 259 G N 1.963 110.691 108.800 -0.121 0.000 2.569 259 G HA2 0.512 4.473 3.960 0.000 0.000 0.300 259 G HA3 0.512 4.473 3.960 0.000 0.000 0.300 259 G C -1.296 173.573 174.900 -0.052 0.000 1.269 259 G CA -0.490 44.560 45.100 -0.083 0.000 0.959 259 G HN 0.412 nan 8.290 nan 0.000 0.478 260 V N 0.750 120.670 119.914 0.009 0.000 2.444 260 V HA 0.344 4.464 4.120 0.000 0.000 0.294 260 V C -1.117 175.101 176.094 0.207 0.000 1.022 260 V CA -0.761 61.581 62.300 0.071 0.000 0.850 260 V CB 1.805 33.648 31.823 0.032 0.000 0.992 260 V HN 0.722 nan 8.190 nan 0.000 0.426 261 W N 5.909 127.232 121.300 0.038 0.000 2.365 261 W HA 0.406 5.066 4.660 0.001 0.000 0.371 261 W C 1.047 177.625 176.519 0.099 0.000 1.006 261 W CA -1.634 55.770 57.345 0.097 0.000 1.528 261 W CB 0.497 30.048 29.460 0.151 0.000 1.497 261 W HN 0.673 nan 8.180 nan 0.000 0.367 262 K N 3.068 123.566 120.400 0.163 0.000 2.057 262 K HA -0.224 4.096 4.320 0.000 0.000 0.207 262 K C 1.807 178.307 176.600 -0.166 0.000 1.049 262 K CA 1.824 58.111 56.287 0.000 0.000 0.931 262 K CB 0.003 32.513 32.500 0.015 0.000 0.714 262 K HN 0.214 nan 8.250 nan 0.000 0.440 263 K N 0.338 120.542 120.400 -0.328 0.000 2.077 263 K HA -0.214 4.106 4.320 0.000 0.000 0.213 263 K C 1.449 177.615 176.600 -0.723 0.000 1.051 263 K CA 2.019 57.935 56.287 -0.620 0.000 0.929 263 K CB -0.321 31.557 32.500 -1.037 0.000 0.715 263 K HN 0.284 nan 8.250 nan 0.000 0.451 264 Y N 0.046 120.052 120.300 -0.489 0.000 2.524 264 Y HA 0.208 4.758 4.550 0.000 0.000 0.266 264 Y C 0.478 176.271 175.900 -0.179 0.000 1.180 264 Y CA -0.415 57.461 58.100 -0.373 0.000 1.244 264 Y CB 0.519 38.651 38.460 -0.548 0.000 1.125 264 Y HN -0.107 nan 8.280 nan 0.000 0.524 265 S N 1.169 116.850 115.700 -0.030 0.000 3.365 265 S HA -0.223 4.247 4.470 0.000 0.000 0.377 265 S C -0.133 174.500 174.600 0.055 0.000 1.043 265 S CA 0.400 58.606 58.200 0.010 0.000 1.101 265 S CB -1.257 61.935 63.200 -0.012 0.000 0.900 265 S HN 0.349 nan 8.310 nan 0.000 0.480 266 L N 1.887 123.185 121.223 0.124 0.000 2.295 266 L HA 0.475 4.816 4.340 0.000 0.000 0.285 266 L C 0.470 177.417 176.870 0.128 0.000 1.035 266 L CA 0.218 55.147 54.840 0.148 0.000 0.806 266 L CB 1.310 43.517 42.059 0.245 0.000 1.214 266 L HN 0.087 nan 8.230 nan 0.000 0.426 267 T N 4.724 119.296 114.554 0.029 0.000 2.901 267 T HA 0.528 4.878 4.350 0.000 0.000 0.301 267 T C -0.207 174.510 174.700 0.028 0.000 1.012 267 T CA -0.021 62.023 62.100 -0.092 0.000 1.135 267 T CB 0.727 69.369 68.868 -0.376 0.000 0.936 267 T HN 0.593 nan 8.240 nan 0.000 0.539 268 V N -0.466 119.461 119.914 0.023 0.000 3.130 268 V HA 1.001 5.121 4.120 0.000 0.000 0.310 268 V C -0.697 175.468 176.094 0.119 0.000 1.158 268 V CA -1.609 60.760 62.300 0.114 0.000 1.029 268 V CB 1.731 33.597 31.823 0.073 0.000 1.057 268 V HN 1.001 nan 8.190 nan 0.000 0.436 269 A N 1.469 124.363 122.820 0.122 0.000 2.304 269 A HA 0.874 5.194 4.320 0.000 0.000 0.323 269 A C -0.697 176.873 177.584 -0.023 0.000 1.195 269 A CA -0.659 51.422 52.037 0.074 0.000 0.826 269 A CB 1.447 20.468 19.000 0.036 0.000 1.184 269 A HN 1.517 nan 8.150 nan 0.000 0.496 270 V N 2.998 122.887 119.914 -0.042 0.000 2.409 270 V HA 0.321 4.441 4.120 0.000 0.000 0.290 270 V C 0.066 176.158 176.094 -0.003 0.000 1.017 270 V CA -0.708 61.531 62.300 -0.102 0.000 0.841 270 V CB 1.330 32.960 31.823 -0.322 0.000 1.003 270 V HN 0.938 nan 8.190 nan 0.000 0.426 271 K N 3.232 123.667 120.400 0.059 0.000 2.297 271 K HA 0.522 4.843 4.320 0.000 0.000 0.286 271 K C -0.129 176.677 176.600 0.343 0.000 1.053 271 K CA -0.047 56.353 56.287 0.190 0.000 0.940 271 K CB 0.778 33.384 32.500 0.177 0.000 1.019 271 K HN 0.768 nan 8.250 nan 0.000 0.475 272 T N 3.584 118.320 114.554 0.303 0.000 2.950 272 T HA 0.414 4.765 4.350 0.000 0.000 0.288 272 T C -1.252 173.488 174.700 0.067 0.000 1.035 272 T CA -0.762 61.475 62.100 0.228 0.000 1.028 272 T CB 1.163 70.131 68.868 0.167 0.000 1.109 272 T HN 0.406 nan 8.240 nan 0.000 0.514 273 L N 1.817 122.933 121.223 -0.178 0.000 2.349 273 L HA 0.669 5.010 4.340 0.000 0.000 0.278 273 L C 0.274 177.031 176.870 -0.188 0.000 0.996 273 L CA -0.483 54.176 54.840 -0.301 0.000 0.825 273 L CB 0.358 41.983 42.059 -0.724 0.000 1.243 273 L HN 0.813 nan 8.230 nan 0.000 0.412 274 K N 2.797 123.135 120.400 -0.103 0.000 2.143 274 K HA 0.655 4.975 4.320 0.000 0.000 0.239 274 K C 0.758 177.286 176.600 -0.121 0.000 1.048 274 K CA 0.544 56.784 56.287 -0.079 0.000 0.867 274 K CB -0.713 31.769 32.500 -0.029 0.000 1.088 274 K HN 1.110 nan 8.250 nan 0.000 0.510 278 M N 1.745 121.331 119.600 -0.023 0.000 2.288 278 M HA 0.181 4.662 4.480 0.000 0.000 0.266 278 M C 2.349 178.656 176.300 0.011 0.000 1.072 278 M CA 1.891 57.187 55.300 -0.006 0.000 1.132 278 M CB -0.357 32.240 32.600 -0.006 0.000 1.386 278 M HN 0.553 nan 8.290 nan 0.000 0.432 279 E N 0.597 120.807 120.200 0.015 0.000 2.512 279 E HA 0.070 4.420 4.350 0.000 0.000 0.195 279 E C 1.759 178.420 176.600 0.102 0.000 1.083 279 E CA 0.522 56.953 56.400 0.050 0.000 0.873 279 E CB -1.170 28.563 29.700 0.054 0.000 0.897 279 E HN 0.362 nan 8.360 nan 0.000 0.514 280 V N 0.572 120.539 119.914 0.087 0.000 2.490 280 V HA -0.204 3.916 4.120 0.000 0.000 0.250 280 V C 2.465 178.681 176.094 0.203 0.000 1.061 280 V CA 2.035 64.434 62.300 0.165 0.000 1.064 280 V CB -0.043 31.863 31.823 0.138 0.000 0.670 280 V HN 0.542 nan 8.190 nan 0.000 0.461 281 E N 0.145 120.420 120.200 0.125 0.000 2.216 281 E HA -0.132 4.218 4.350 0.000 0.000 0.192 281 E C 2.035 178.683 176.600 0.080 0.000 0.988 281 E CA 0.746 57.201 56.400 0.092 0.000 0.834 281 E CB -0.033 29.700 29.700 0.055 0.000 0.772 281 E HN 0.663 nan 8.360 nan 0.000 0.479 282 E N -0.820 119.436 120.200 0.093 0.000 2.112 282 E HA -0.059 4.292 4.350 0.000 0.000 0.190 282 E C 1.493 178.145 176.600 0.086 0.000 0.979 282 E CA 0.676 57.114 56.400 0.062 0.000 0.814 282 E CB -0.283 29.448 29.700 0.052 0.000 0.762 282 E HN 0.285 nan 8.360 nan 0.000 0.460 283 F N 0.636 120.595 119.950 0.015 0.000 2.206 283 F HA -0.036 4.491 4.527 0.000 0.000 0.298 283 F C 1.628 177.416 175.800 -0.021 0.000 1.090 283 F CA 1.028 59.042 58.000 0.023 0.000 1.323 283 F CB 0.153 39.215 39.000 0.102 0.000 1.028 283 F HN -0.045 nan 8.300 nan 0.000 0.492 284 L N 0.359 121.677 121.223 0.158 0.000 2.072 284 L HA -0.146 4.194 4.340 0.000 0.000 0.205 284 L C 2.896 179.715 176.870 -0.084 0.000 1.079 284 L CA 1.497 56.345 54.840 0.012 0.000 0.752 284 L CB -1.123 40.962 42.059 0.044 0.000 0.906 284 L HN 0.153 nan 8.230 nan 0.000 0.436 285 K N 0.407 120.771 120.400 -0.059 0.000 2.026 285 K HA -0.247 4.073 4.320 0.000 0.000 0.208 285 K C 1.866 178.373 176.600 -0.154 0.000 1.048 285 K CA 1.795 58.030 56.287 -0.087 0.000 0.929 285 K CB -0.938 31.529 32.500 -0.055 0.000 0.713 285 K HN 0.468 nan 8.250 nan 0.000 0.439 286 E N -0.126 119.959 120.200 -0.191 0.000 2.085 286 E HA -0.169 4.181 4.350 0.000 0.000 0.194 286 E C 2.292 178.691 176.600 -0.335 0.000 0.994 286 E CA 1.160 57.398 56.400 -0.270 0.000 0.801 286 E CB -0.263 29.262 29.700 -0.291 0.000 0.743 286 E HN 0.531 nan 8.360 nan 0.000 0.453 287 A N 1.119 123.713 122.820 -0.378 0.000 1.933 287 A HA -0.128 4.192 4.320 0.000 0.000 0.218 287 A C 2.368 179.749 177.584 -0.338 0.000 1.175 287 A CA 1.901 53.708 52.037 -0.384 0.000 0.628 287 A CB -0.719 18.060 19.000 -0.368 0.000 0.814 287 A HN 0.435 nan 8.150 nan 0.000 0.444 288 A N -0.480 122.190 122.820 -0.250 0.000 1.858 288 A HA -0.005 4.316 4.320 0.000 0.000 0.216 288 A C 2.210 179.671 177.584 -0.206 0.000 1.190 288 A CA 1.760 53.680 52.037 -0.195 0.000 0.617 288 A CB -1.109 17.821 19.000 -0.117 0.000 0.827 288 A HN 0.434 nan 8.150 nan 0.000 0.443 289 V N 0.032 119.812 119.914 -0.222 0.000 2.317 289 V HA -0.368 3.752 4.120 0.000 0.000 0.251 289 V C 2.621 178.512 176.094 -0.339 0.000 1.065 289 V CA 2.462 64.590 62.300 -0.287 0.000 1.049 289 V CB -0.748 30.861 31.823 -0.358 0.000 0.651 289 V HN 0.586 nan 8.190 nan 0.000 0.450 290 M N -1.170 118.217 119.600 -0.356 0.000 2.476 290 M HA -0.120 4.360 4.480 0.000 0.000 0.262 290 M C 2.084 178.131 176.300 -0.421 0.000 1.079 290 M CA 1.355 56.434 55.300 -0.369 0.000 1.104 290 M CB -0.281 32.086 32.600 -0.388 0.000 1.409 290 M HN 0.230 nan 8.290 nan 0.000 0.467 291 K N -0.018 120.099 120.400 -0.471 0.000 2.296 291 K HA -0.067 4.254 4.320 0.000 0.000 0.200 291 K C 1.191 177.713 176.600 -0.131 0.000 1.048 291 K CA 0.654 56.607 56.287 -0.557 0.000 0.966 291 K CB 0.258 32.433 32.500 -0.541 0.000 0.754 291 K HN 0.141 nan 8.250 nan 0.000 0.466 292 E N 0.721 120.881 120.200 -0.067 0.000 2.465 292 E HA 0.071 4.421 4.350 0.000 0.000 0.191 292 E C 0.350 177.077 176.600 0.212 0.000 1.053 292 E CA 0.212 56.680 56.400 0.113 0.000 0.869 292 E CB 0.050 29.871 29.700 0.202 0.000 0.977 292 E HN 0.416 nan 8.360 nan 0.000 0.483 293 I N -3.393 117.249 120.570 0.121 0.000 2.498 293 I HA 0.768 4.938 4.170 0.000 0.000 0.290 293 I C -0.632 175.575 176.117 0.151 0.000 1.032 293 I CA -1.076 60.374 61.300 0.249 0.000 1.073 293 I CB 1.801 39.917 38.000 0.194 0.000 1.251 293 I HN -0.282 nan 8.210 nan 0.000 0.426 294 K N 3.497 123.993 120.400 0.159 0.000 2.615 294 K HA 0.689 5.009 4.320 0.000 0.000 0.249 294 K C -2.065 174.353 176.600 -0.305 0.000 0.977 294 K CA -0.624 55.657 56.287 -0.010 0.000 0.833 294 K CB 1.280 33.830 32.500 0.083 0.000 1.208 294 K HN 1.029 nan 8.250 nan 0.000 0.443 295 H N 2.129 120.937 119.070 -0.438 0.000 3.079 295 H HA 0.498 5.054 4.556 0.001 0.000 0.356 295 H C -2.118 173.041 175.328 -0.282 0.000 1.221 295 H CA -1.230 54.495 56.048 -0.538 0.000 1.185 295 H CB 2.881 32.082 29.762 -0.936 0.000 1.882 295 H HN 0.361 nan 8.280 nan 0.000 0.543 296 P HA -0.052 nan 4.420 nan 0.000 0.225 296 P C -0.343 176.906 177.300 -0.085 0.000 1.148 296 P CA 1.125 64.084 63.100 -0.235 0.000 0.779 296 P CB 0.255 31.788 31.700 -0.278 0.000 0.780 297 N N -1.030 117.722 118.700 0.086 0.000 2.282 297 N HA 0.239 4.979 4.740 0.000 0.000 0.240 297 N C -0.305 175.200 175.510 -0.010 0.000 1.182 297 N CA -0.160 52.915 53.050 0.041 0.000 0.874 297 N CB 0.265 38.768 38.487 0.027 0.000 1.126 297 N HN 0.073 nan 8.380 nan 0.000 0.516 298 L N 0.662 121.873 121.223 -0.020 0.000 2.346 298 L HA 0.435 4.775 4.340 0.000 0.000 0.276 298 L C 0.004 176.831 176.870 -0.072 0.000 1.006 298 L CA -1.131 53.665 54.840 -0.073 0.000 0.817 298 L CB 2.082 44.086 42.059 -0.092 0.000 1.272 298 L HN -0.089 nan 8.230 nan 0.000 0.421 299 V N 3.775 123.641 119.914 -0.081 0.000 2.644 299 V HA -0.078 4.042 4.120 0.000 0.000 0.305 299 V C 0.272 176.325 176.094 -0.067 0.000 1.053 299 V CA 0.242 62.502 62.300 -0.067 0.000 1.186 299 V CB 1.114 32.901 31.823 -0.060 0.000 0.895 299 V HN 0.897 nan 8.190 nan 0.000 0.490 300 Q N 5.768 125.542 119.800 -0.043 0.000 2.349 300 Q HA 0.284 4.624 4.340 0.000 0.000 0.254 300 Q C -0.595 175.388 176.000 -0.027 0.000 0.980 300 Q CA -0.901 54.888 55.803 -0.023 0.000 0.924 300 Q CB 1.239 29.982 28.738 0.007 0.000 1.209 300 Q HN 0.799 nan 8.270 nan 0.000 0.445 301 L N 5.246 126.429 121.223 -0.067 0.000 2.584 301 L HA -0.045 4.295 4.340 0.000 0.000 0.272 301 L C -0.021 176.905 176.870 0.093 0.000 1.195 301 L CA 0.959 55.735 54.840 -0.107 0.000 0.920 301 L CB 0.392 42.230 42.059 -0.368 0.000 1.173 301 L HN 0.899 nan 8.230 nan 0.000 0.489 302 L N 4.272 125.529 121.223 0.058 0.000 2.577 302 L HA 0.495 4.835 4.340 0.000 0.000 0.225 302 L C 0.911 177.816 176.870 0.058 0.000 1.053 302 L CA 0.381 55.256 54.840 0.059 0.000 0.866 302 L CB 0.171 42.150 42.059 -0.132 0.000 1.132 302 L HN 0.810 nan 8.230 nan 0.000 0.486 303 G N -0.219 108.601 108.800 0.034 0.000 2.466 303 G HA2 0.454 4.414 3.960 0.000 0.000 0.291 303 G HA3 0.454 4.414 3.960 0.000 0.000 0.291 303 G C -1.830 173.088 174.900 0.030 0.000 1.460 303 G CA -0.057 45.109 45.100 0.109 0.000 0.791 303 G HN -0.151 nan 8.290 nan 0.000 0.505 304 V N -3.456 116.503 119.914 0.075 0.000 3.001 304 V HA 0.843 4.964 4.120 0.000 0.000 0.314 304 V C -0.436 175.701 176.094 0.071 0.000 1.099 304 V CA -1.137 61.192 62.300 0.048 0.000 0.989 304 V CB 1.630 33.438 31.823 -0.024 0.000 1.040 304 V HN 1.149 nan 8.190 nan 0.000 0.434 305 C N 2.369 121.723 119.300 0.091 0.000 2.521 305 C HA 0.664 5.124 4.460 0.000 0.000 0.291 305 C C 0.953 175.943 174.990 0.001 0.000 1.074 305 C CA 0.307 59.337 59.018 0.021 0.000 1.495 305 C CB -0.235 27.451 27.740 -0.089 0.000 1.862 305 C HN 1.078 nan 8.230 nan 0.000 0.418 306 T N -2.862 111.613 114.554 -0.132 0.000 3.339 306 T HA 0.249 4.599 4.350 0.000 0.000 0.292 306 T C 1.241 175.696 174.700 -0.408 0.000 1.012 306 T CA 0.277 62.046 62.100 -0.552 0.000 0.937 306 T CB 0.099 68.627 68.868 -0.568 0.000 1.164 306 T HN 0.574 nan 8.240 nan 0.000 0.509 307 R N 1.008 121.472 120.500 -0.061 0.000 2.087 307 R HA 0.699 5.040 4.340 0.000 0.000 0.216 307 R C 1.088 177.490 176.300 0.169 0.000 1.114 307 R CA 1.222 57.341 56.100 0.031 0.000 1.002 307 R CB -1.038 29.274 30.300 0.020 0.000 0.903 307 R HN 0.786 nan 8.270 nan 0.000 0.445 308 E N 1.133 121.461 120.200 0.213 0.000 2.277 308 E HA 0.662 5.012 4.350 0.000 0.000 0.266 308 E C -2.923 173.786 176.600 0.182 0.000 0.901 308 E CA -2.332 54.175 56.400 0.177 0.000 0.782 308 E CB 1.669 31.394 29.700 0.041 0.000 1.228 308 E HN 0.351 nan 8.360 nan 0.000 0.424 309 P HA 0.298 nan 4.420 nan 0.000 0.272 309 P C -2.348 174.816 177.300 -0.227 0.000 1.230 309 P CA -0.892 61.964 63.100 -0.407 0.000 0.788 309 P CB 0.027 31.439 31.700 -0.480 0.000 0.949 310 P HA 0.187 nan 4.420 nan 0.000 0.280 310 P C -0.548 176.652 177.300 -0.167 0.000 1.244 310 P CA -0.043 62.897 63.100 -0.266 0.000 0.784 310 P CB 0.337 31.965 31.700 -0.119 0.000 0.913 311 F N 2.026 121.846 119.950 -0.217 0.000 2.529 311 F HA 0.137 4.664 4.527 0.000 0.000 0.365 311 F C 0.771 176.678 175.800 0.179 0.000 1.102 311 F CA -0.245 57.678 58.000 -0.129 0.000 1.271 311 F CB 0.343 39.171 39.000 -0.287 0.000 1.120 311 F HN 0.240 nan 8.300 nan 0.000 0.579 312 Y N 3.570 124.081 120.300 0.351 0.000 2.409 312 Y HA 0.520 5.070 4.550 0.000 0.000 0.343 312 Y C -0.211 175.851 175.900 0.271 0.000 0.973 312 Y CA -1.329 56.947 58.100 0.294 0.000 1.064 312 Y CB 2.120 40.652 38.460 0.119 0.000 1.207 312 Y HN 0.300 nan 8.280 nan 0.000 0.452 313 I N 4.979 125.761 120.570 0.353 0.000 2.362 313 I HA 0.337 4.507 4.170 0.000 0.000 0.289 313 I C -0.686 175.430 176.117 -0.001 0.000 0.994 313 I CA -0.334 60.976 61.300 0.018 0.000 1.158 313 I CB 1.322 39.183 38.000 -0.231 0.000 1.315 313 I HN 0.382 nan 8.210 nan 0.000 0.451 314 I N 5.782 126.322 120.570 -0.049 0.000 2.404 314 I HA 0.494 4.664 4.170 0.000 0.000 0.293 314 I C 0.317 176.374 176.117 -0.101 0.000 0.992 314 I CA -0.271 60.973 61.300 -0.093 0.000 1.149 314 I CB 1.898 39.801 38.000 -0.161 0.000 1.315 314 I HN 0.591 nan 8.210 nan 0.000 0.446 315 T N 1.071 115.582 114.554 -0.072 0.000 2.887 315 T HA 0.442 4.792 4.350 0.000 0.000 0.292 315 T C -0.357 174.345 174.700 0.003 0.000 1.087 315 T CA -0.989 61.084 62.100 -0.046 0.000 1.009 315 T CB 1.586 70.426 68.868 -0.047 0.000 1.203 315 T HN 0.685 nan 8.240 nan 0.000 0.518 316 E N 0.472 120.688 120.200 0.026 0.000 2.458 316 E HA 0.169 4.520 4.350 0.000 0.000 0.264 316 E C -1.214 175.446 176.600 0.101 0.000 1.097 316 E CA -0.660 55.786 56.400 0.077 0.000 0.973 316 E CB 0.276 30.009 29.700 0.055 0.000 0.963 316 E HN 0.546 nan 8.360 nan 0.000 0.451 317 F N 2.132 122.072 119.950 -0.016 0.000 2.427 317 F HA 0.316 4.843 4.527 0.000 0.000 0.346 317 F C -0.551 175.234 175.800 -0.025 0.000 1.120 317 F CA -1.204 56.775 58.000 -0.035 0.000 1.033 317 F CB 1.365 40.347 39.000 -0.031 0.000 1.126 317 F HN 0.325 nan 8.300 nan 0.000 0.462 318 M N 6.233 125.513 119.600 -0.533 0.000 2.069 318 M HA 0.147 4.627 4.480 0.000 0.000 0.349 318 M C 1.209 177.244 176.300 -0.441 0.000 1.194 318 M CA -0.126 54.981 55.300 -0.322 0.000 1.081 318 M CB 0.667 33.129 32.600 -0.230 0.000 1.500 318 M HN 0.728 nan 8.290 nan 0.000 0.438 319 T N 1.980 116.449 114.554 -0.141 0.000 2.649 319 T HA -0.214 4.137 4.350 0.000 0.000 0.268 319 T C 1.054 175.542 174.700 -0.353 0.000 1.036 319 T CA 2.186 64.194 62.100 -0.153 0.000 1.157 319 T CB -0.287 68.423 68.868 -0.262 0.000 0.861 319 T HN 0.576 nan 8.240 nan 0.000 0.445 320 Y N 1.077 121.342 120.300 -0.058 0.000 2.461 320 Y HA 0.391 4.941 4.550 0.000 0.000 0.277 320 Y C 1.758 177.660 175.900 0.003 0.000 1.182 320 Y CA -0.063 58.033 58.100 -0.007 0.000 1.276 320 Y CB -0.379 38.035 38.460 -0.077 0.000 1.087 320 Y HN 0.442 nan 8.280 nan 0.000 0.519 321 G N 1.473 110.260 108.800 -0.021 0.000 2.562 321 G HA2 -0.312 3.648 3.960 0.000 0.000 0.250 321 G HA3 -0.312 3.648 3.960 0.000 0.000 0.250 321 G C -0.202 174.747 174.900 0.080 0.000 1.269 321 G CA -0.261 44.837 45.100 -0.003 0.000 0.919 321 G HN 0.475 nan 8.290 nan 0.000 0.574 322 N N 0.416 119.225 118.700 0.181 0.000 2.513 322 N HA 0.317 5.058 4.740 0.000 0.000 0.274 322 N C 1.420 177.063 175.510 0.220 0.000 1.189 322 N CA -0.027 53.164 53.050 0.235 0.000 0.975 322 N CB 1.870 40.562 38.487 0.343 0.000 1.157 322 N HN 0.865 nan 8.380 nan 0.000 0.465 323 L N 1.665 122.997 121.223 0.183 0.000 2.083 323 L HA -0.127 4.214 4.340 0.000 0.000 0.209 323 L C 2.162 179.176 176.870 0.240 0.000 1.083 323 L CA 1.245 56.198 54.840 0.190 0.000 0.752 323 L CB -1.017 41.107 42.059 0.109 0.000 0.899 323 L HN 0.739 nan 8.230 nan 0.000 0.433 324 L N -0.204 121.144 121.223 0.208 0.000 1.971 324 L HA -0.269 4.071 4.340 0.000 0.000 0.215 324 L C 2.117 179.104 176.870 0.195 0.000 1.072 324 L CA 2.257 57.215 54.840 0.197 0.000 0.758 324 L CB -1.103 41.063 42.059 0.179 0.000 0.889 324 L HN 0.331 nan 8.230 nan 0.000 0.433 325 D N -1.945 118.570 120.400 0.192 0.000 2.178 325 D HA -0.235 4.406 4.640 0.000 0.000 0.201 325 D C 1.998 178.411 176.300 0.189 0.000 0.980 325 D CA 1.500 55.600 54.000 0.167 0.000 0.842 325 D CB -0.281 40.612 40.800 0.155 0.000 0.948 325 D HN 0.531 nan 8.370 nan 0.000 0.472 326 Y N 1.457 121.833 120.300 0.127 0.000 2.133 326 Y HA -0.152 4.398 4.550 0.000 0.000 0.287 326 Y C 2.230 178.210 175.900 0.133 0.000 1.134 326 Y CA 1.245 59.424 58.100 0.132 0.000 1.133 326 Y CB -0.437 38.104 38.460 0.135 0.000 0.987 326 Y HN -0.124 nan 8.280 nan 0.000 0.502 327 L N 0.136 121.471 121.223 0.187 0.000 1.997 327 L HA -0.349 3.992 4.340 0.000 0.000 0.216 327 L C 2.581 179.518 176.870 0.111 0.000 1.074 327 L CA 2.139 57.068 54.840 0.148 0.000 0.763 327 L CB -0.594 41.570 42.059 0.175 0.000 0.890 327 L HN 0.229 nan 8.230 nan 0.000 0.434 328 R N -0.318 120.236 120.500 0.090 0.000 2.115 328 R HA -0.127 4.213 4.340 0.000 0.000 0.230 328 R C 1.765 178.058 176.300 -0.011 0.000 1.111 328 R CA 1.208 57.342 56.100 0.057 0.000 0.976 328 R CB -0.169 30.174 30.300 0.073 0.000 0.870 328 R HN 0.496 nan 8.270 nan 0.000 0.445 329 E N 0.149 120.323 120.200 -0.042 0.000 2.476 329 E HA 0.018 4.368 4.350 0.000 0.000 0.199 329 E C 0.556 177.069 176.600 -0.144 0.000 1.021 329 E CA -0.171 56.190 56.400 -0.064 0.000 0.907 329 E CB 0.407 30.101 29.700 -0.009 0.000 0.974 329 E HN 0.350 nan 8.360 nan 0.000 0.489 330 C N 1.058 120.202 119.300 -0.260 0.000 2.649 330 C HA 0.262 4.723 4.460 0.000 0.000 0.377 330 C C 0.782 175.668 174.990 -0.173 0.000 1.321 330 C CA -1.368 57.456 59.018 -0.324 0.000 2.368 330 C CB 0.066 27.517 27.740 -0.483 0.000 2.597 330 C HN 0.160 nan 8.230 nan 0.000 0.678 331 N N 1.272 119.903 118.700 -0.116 0.000 2.400 331 N HA 0.090 4.830 4.740 0.000 0.000 0.267 331 N C 1.159 176.624 175.510 -0.075 0.000 1.208 331 N CA 0.168 53.175 53.050 -0.071 0.000 0.951 331 N CB -0.005 38.473 38.487 -0.016 0.000 1.227 331 N HN 0.694 nan 8.380 nan 0.000 0.488 332 R N 1.791 122.205 120.500 -0.143 0.000 2.293 332 R HA -0.064 4.277 4.340 0.000 0.000 0.219 332 R C 0.972 177.235 176.300 -0.062 0.000 1.091 332 R CA 0.733 56.726 56.100 -0.177 0.000 1.004 332 R CB 0.233 30.292 30.300 -0.400 0.000 0.865 332 R HN 0.634 nan 8.270 nan 0.000 0.469 333 Q N 0.309 120.083 119.800 -0.043 0.000 2.187 333 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 333 Q C 1.786 177.793 176.000 0.012 0.000 0.957 333 Q CA 1.014 56.810 55.803 -0.012 0.000 0.857 333 Q CB 0.151 28.881 28.738 -0.013 0.000 0.929 333 Q HN 0.479 nan 8.270 nan 0.000 0.453 334 E N 0.431 120.646 120.200 0.025 0.000 2.033 334 E HA -0.051 4.299 4.350 0.000 0.000 0.189 334 E C 0.115 176.722 176.600 0.013 0.000 0.979 334 E CA 0.478 56.911 56.400 0.055 0.000 0.802 334 E CB 0.510 30.277 29.700 0.112 0.000 0.763 334 E HN -0.008 nan 8.360 nan 0.000 0.449 335 V N 4.465 124.402 119.914 0.039 0.000 2.229 335 V HA 0.034 4.154 4.120 0.000 0.000 0.245 335 V C -0.139 176.034 176.094 0.132 0.000 1.243 335 V CA -0.349 61.980 62.300 0.048 0.000 1.176 335 V CB -0.924 30.989 31.823 0.151 0.000 1.323 335 V HN 0.298 nan 8.190 nan 0.000 0.499 336 N N 3.393 122.123 118.700 0.051 0.000 2.671 336 N HA 0.562 5.303 4.740 0.000 0.000 0.303 336 N C 1.355 176.900 175.510 0.057 0.000 1.277 336 N CA -0.220 52.878 53.050 0.081 0.000 0.933 336 N CB 0.811 39.323 38.487 0.041 0.000 1.190 336 N HN 0.180 nan 8.380 nan 0.000 0.600 337 A N -0.290 122.563 122.820 0.055 0.000 1.929 337 A HA -0.239 4.081 4.320 0.000 0.000 0.221 337 A C 2.047 179.670 177.584 0.065 0.000 1.211 337 A CA 2.997 55.059 52.037 0.041 0.000 0.657 337 A CB -1.325 17.699 19.000 0.040 0.000 0.827 337 A HN 0.646 nan 8.150 nan 0.000 0.462 338 V N -0.802 119.162 119.914 0.083 0.000 2.407 338 V HA -0.111 4.009 4.120 0.000 0.000 0.245 338 V C 2.311 178.519 176.094 0.190 0.000 1.041 338 V CA 2.091 64.488 62.300 0.162 0.000 1.040 338 V CB -0.361 31.544 31.823 0.137 0.000 0.671 338 V HN 0.314 nan 8.190 nan 0.000 0.455 339 V N 0.673 120.634 119.914 0.077 0.000 2.287 339 V HA -0.288 3.832 4.120 0.000 0.000 0.248 339 V C 2.564 178.689 176.094 0.052 0.000 1.053 339 V CA 2.566 64.882 62.300 0.028 0.000 1.027 339 V CB -0.737 30.955 31.823 -0.219 0.000 0.646 339 V HN 0.531 nan 8.190 nan 0.000 0.447 340 L N -1.022 120.205 121.223 0.007 0.000 2.013 340 L HA -0.234 4.106 4.340 0.000 0.000 0.212 340 L C 2.501 179.361 176.870 -0.017 0.000 1.073 340 L CA 1.437 56.249 54.840 -0.046 0.000 0.753 340 L CB -0.635 41.356 42.059 -0.113 0.000 0.890 340 L HN 0.339 nan 8.230 nan 0.000 0.432 341 L N -1.107 120.160 121.223 0.073 0.000 2.056 341 L HA -0.244 4.096 4.340 0.000 0.000 0.207 341 L C 2.417 179.314 176.870 0.046 0.000 1.078 341 L CA 1.669 56.596 54.840 0.144 0.000 0.749 341 L CB -0.789 41.432 42.059 0.270 0.000 0.901 341 L HN 0.181 nan 8.230 nan 0.000 0.433 342 Y N -0.415 119.782 120.300 -0.171 0.000 2.145 342 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 342 Y C 2.420 178.137 175.900 -0.305 0.000 1.145 342 Y CA 1.875 59.676 58.100 -0.498 0.000 1.148 342 Y CB -0.369 37.794 38.460 -0.495 0.000 0.981 342 Y HN 0.182 nan 8.280 nan 0.000 0.507 343 M N -0.073 119.381 119.600 -0.243 0.000 2.088 343 M HA -0.310 4.170 4.480 0.000 0.000 0.256 343 M C 2.453 178.581 176.300 -0.286 0.000 1.071 343 M CA 2.263 57.396 55.300 -0.277 0.000 1.097 343 M CB -0.750 31.775 32.600 -0.125 0.000 1.315 343 M HN 0.394 nan 8.290 nan 0.000 0.406 344 A N -0.392 122.248 122.820 -0.300 0.000 1.930 344 A HA -0.130 4.190 4.320 0.000 0.000 0.217 344 A C 2.184 179.478 177.584 -0.483 0.000 1.175 344 A CA 2.102 53.880 52.037 -0.431 0.000 0.627 344 A CB -1.110 17.456 19.000 -0.722 0.000 0.815 344 A HN 0.505 nan 8.150 nan 0.000 0.443 345 T N 0.346 114.631 114.554 -0.448 0.000 2.684 345 T HA -0.205 4.145 4.350 0.000 0.000 0.267 345 T C 2.038 176.688 174.700 -0.083 0.000 1.036 345 T CA 1.843 63.844 62.100 -0.166 0.000 1.148 345 T CB -0.318 68.505 68.868 -0.073 0.000 0.863 345 T HN 0.655 nan 8.240 nan 0.000 0.436 346 Q N 0.201 119.840 119.800 -0.269 0.000 2.124 346 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 346 Q C 2.340 178.229 176.000 -0.184 0.000 0.977 346 Q CA 1.155 56.807 55.803 -0.251 0.000 0.850 346 Q CB -0.415 28.070 28.738 -0.423 0.000 0.901 346 Q HN 0.537 nan 8.270 nan 0.000 0.429 347 I N 0.731 121.206 120.570 -0.159 0.000 2.202 347 I HA -0.267 3.903 4.170 0.000 0.000 0.242 347 I C 2.613 178.624 176.117 -0.176 0.000 1.091 347 I CA 1.319 62.561 61.300 -0.097 0.000 1.368 347 I CB -0.485 37.553 38.000 0.063 0.000 1.058 347 I HN 0.210 nan 8.210 nan 0.000 0.410 348 S N -0.403 115.201 115.700 -0.160 0.000 2.400 348 S HA -0.222 4.248 4.470 0.000 0.000 0.232 348 S C 2.122 176.549 174.600 -0.290 0.000 1.025 348 S CA 1.612 59.621 58.200 -0.317 0.000 0.993 348 S CB -0.639 62.510 63.200 -0.085 0.000 0.808 348 S HN 0.445 nan 8.310 nan 0.000 0.478 349 S N 1.649 117.141 115.700 -0.346 0.000 2.387 349 S HA 0.146 4.616 4.470 0.000 0.000 0.226 349 S C 2.095 176.403 174.600 -0.486 0.000 1.026 349 S CA 0.958 58.807 58.200 -0.586 0.000 0.972 349 S CB -0.820 62.025 63.200 -0.591 0.000 0.814 349 S HN 0.776 nan 8.310 nan 0.000 0.477 350 A N 1.939 124.466 122.820 -0.488 0.000 1.898 350 A HA 0.023 4.343 4.320 0.000 0.000 0.216 350 A C 2.258 179.555 177.584 -0.477 0.000 1.181 350 A CA 1.565 53.205 52.037 -0.663 0.000 0.620 350 A CB -0.560 18.229 19.000 -0.351 0.000 0.819 350 A HN 0.543 nan 8.150 nan 0.000 0.442 351 M N -0.570 118.713 119.600 -0.528 0.000 2.175 351 M HA -0.089 4.391 4.480 0.000 0.000 0.264 351 M C 2.000 177.988 176.300 -0.520 0.000 1.063 351 M CA 1.608 56.456 55.300 -0.753 0.000 1.119 351 M CB -1.367 30.241 32.600 -1.653 0.000 1.377 351 M HN 0.709 nan 8.290 nan 0.000 0.415 352 E N -0.231 119.783 120.200 -0.310 0.000 2.058 352 E HA -0.272 4.078 4.350 0.000 0.000 0.194 352 E C 2.086 178.662 176.600 -0.039 0.000 0.997 352 E CA 1.465 57.833 56.400 -0.054 0.000 0.801 352 E CB -0.335 29.359 29.700 -0.009 0.000 0.746 352 E HN 0.474 nan 8.360 nan 0.000 0.450 353 Y N 1.276 121.434 120.300 -0.237 0.000 2.102 353 Y HA -0.286 4.264 4.550 0.000 0.000 0.280 353 Y C 1.995 177.844 175.900 -0.084 0.000 1.178 353 Y CA 2.160 60.158 58.100 -0.169 0.000 1.146 353 Y CB -0.291 37.955 38.460 -0.357 0.000 0.968 353 Y HN 0.059 nan 8.280 nan 0.000 0.504 354 L N 0.044 121.234 121.223 -0.055 0.000 2.056 354 L HA -0.184 4.156 4.340 0.000 0.000 0.207 354 L C 2.591 179.434 176.870 -0.046 0.000 1.078 354 L CA 1.790 56.632 54.840 0.003 0.000 0.749 354 L CB -0.764 41.356 42.059 0.102 0.000 0.901 354 L HN 0.336 nan 8.230 nan 0.000 0.433 355 E N 0.942 121.136 120.200 -0.009 0.000 2.097 355 E HA -0.304 4.047 4.350 0.000 0.000 0.196 355 E C 2.213 178.776 176.600 -0.061 0.000 1.000 355 E CA 1.527 57.949 56.400 0.036 0.000 0.804 355 E CB 0.034 29.829 29.700 0.158 0.000 0.740 355 E HN 0.320 nan 8.360 nan 0.000 0.454 356 K N 0.338 120.672 120.400 -0.109 0.000 2.057 356 K HA -0.104 4.216 4.320 0.000 0.000 0.207 356 K C 1.848 178.305 176.600 -0.239 0.000 1.049 356 K CA 1.200 57.404 56.287 -0.138 0.000 0.931 356 K CB 0.089 32.511 32.500 -0.130 0.000 0.714 356 K HN 0.008 nan 8.250 nan 0.000 0.440 357 K N 0.761 120.929 120.400 -0.386 0.000 2.487 357 K HA 0.027 4.347 4.320 0.000 0.000 0.192 357 K C -0.182 176.026 176.600 -0.653 0.000 1.027 357 K CA 0.175 56.110 56.287 -0.586 0.000 1.054 357 K CB -0.004 31.987 32.500 -0.849 0.000 0.824 357 K HN 0.276 nan 8.250 nan 0.000 0.510 358 N N 0.385 118.869 118.700 -0.358 0.000 2.725 358 N HA -0.212 4.529 4.740 0.000 0.000 0.249 358 N C -0.546 174.845 175.510 -0.199 0.000 1.103 358 N CA 1.014 53.926 53.050 -0.229 0.000 0.707 358 N CB -1.721 36.654 38.487 -0.186 0.000 1.043 358 N HN 0.171 nan 8.380 nan 0.000 0.553 359 F N 0.361 120.278 119.950 -0.056 0.000 2.380 359 F HA 0.576 5.103 4.527 0.000 0.000 0.321 359 F C 1.298 177.101 175.800 0.005 0.000 1.103 359 F CA -0.761 57.213 58.000 -0.042 0.000 1.067 359 F CB 1.034 39.992 39.000 -0.069 0.000 1.265 359 F HN -0.161 nan 8.300 nan 0.000 0.517 360 I N 1.462 122.175 120.570 0.239 0.000 2.447 360 I HA 0.124 4.294 4.170 0.000 0.000 0.287 360 I C 0.660 176.861 176.117 0.141 0.000 1.023 360 I CA -0.524 60.890 61.300 0.190 0.000 1.083 360 I CB 1.766 39.866 38.000 0.167 0.000 1.245 360 I HN 0.717 nan 8.210 nan 0.000 0.434 361 H N 6.564 125.687 119.070 0.087 0.000 2.307 361 H HA 0.065 4.621 4.556 0.000 0.000 0.303 361 H C 1.177 176.530 175.328 0.042 0.000 1.073 361 H CA 2.024 58.089 56.048 0.029 0.000 1.338 361 H CB 0.485 30.261 29.762 0.023 0.000 1.389 361 H HN 0.637 nan 8.280 nan 0.000 0.503 362 R N -0.943 119.760 120.500 0.338 0.000 3.603 362 R HA -0.164 4.176 4.340 0.000 0.000 0.479 362 R C -0.514 175.994 176.300 0.347 0.000 0.745 362 R CA 1.298 57.565 56.100 0.278 0.000 1.476 362 R CB -1.306 29.002 30.300 0.014 0.000 2.147 362 R HN 0.346 nan 8.270 nan 0.000 0.447 363 D N 0.372 121.073 120.400 0.503 0.000 3.100 363 D HA 0.160 4.800 4.640 0.000 0.000 0.350 363 D C -1.304 175.076 176.300 0.135 0.000 1.310 363 D CA -0.358 53.843 54.000 0.337 0.000 0.741 363 D CB 0.335 41.316 40.800 0.302 0.000 1.248 363 D HN 0.005 nan 8.370 nan 0.000 0.527 364 L N 1.657 122.871 121.223 -0.014 0.000 2.319 364 L HA 0.721 5.061 4.340 0.000 0.000 0.280 364 L C -0.484 176.369 176.870 -0.027 0.000 1.099 364 L CA 0.190 54.884 54.840 -0.243 0.000 0.828 364 L CB 0.665 42.657 42.059 -0.112 0.000 1.150 364 L HN 0.273 nan 8.230 nan 0.000 0.442 365 A N 3.751 126.523 122.820 -0.080 0.000 2.583 365 A HA 0.639 4.959 4.320 0.000 0.000 0.292 365 A C 0.442 178.039 177.584 0.022 0.000 1.045 365 A CA -0.139 51.873 52.037 -0.041 0.000 0.672 365 A CB 0.116 18.798 19.000 -0.531 0.000 1.283 365 A HN 1.036 nan 8.150 nan 0.000 0.419 366 A N 0.857 123.761 122.820 0.141 0.000 1.948 366 A HA -0.181 4.139 4.320 0.000 0.000 0.220 366 A C 1.911 179.563 177.584 0.113 0.000 1.177 366 A CA 2.159 54.272 52.037 0.127 0.000 0.636 366 A CB -0.651 18.462 19.000 0.187 0.000 0.815 366 A HN 1.162 nan 8.150 nan 0.000 0.449 367 R N -1.113 119.438 120.500 0.084 0.000 2.237 367 R HA 0.009 4.350 4.340 0.000 0.000 0.219 367 R C 0.566 177.010 176.300 0.240 0.000 1.080 367 R CA 1.398 57.588 56.100 0.150 0.000 0.995 367 R CB -0.397 29.951 30.300 0.081 0.000 0.875 367 R HN 0.308 nan 8.270 nan 0.000 0.462 368 N N 0.068 118.801 118.700 0.055 0.000 2.251 368 N HA 0.135 4.875 4.740 0.000 0.000 0.217 368 N C -0.990 174.370 175.510 -0.250 0.000 1.124 368 N CA -0.072 52.874 53.050 -0.173 0.000 0.843 368 N CB 0.557 38.945 38.487 -0.166 0.000 1.024 368 N HN 0.161 nan 8.380 nan 0.000 0.501 369 C N 0.414 119.701 119.300 -0.022 0.000 2.614 369 C HA 0.648 5.108 4.460 0.000 0.000 0.320 369 C C 0.085 175.124 174.990 0.080 0.000 1.200 369 C CA -0.857 58.149 59.018 -0.020 0.000 1.700 369 C CB 1.470 29.197 27.740 -0.021 0.000 2.275 369 C HN 0.134 nan 8.230 nan 0.000 0.492 370 L N 1.442 122.680 121.223 0.024 0.000 2.354 370 L HA 0.812 5.153 4.340 0.000 0.000 0.264 370 L C -0.940 175.892 176.870 -0.063 0.000 1.008 370 L CA -0.673 54.179 54.840 0.021 0.000 0.819 370 L CB 1.814 43.884 42.059 0.019 0.000 1.339 370 L HN 0.332 nan 8.230 nan 0.000 0.420 371 V N 0.702 120.558 119.914 -0.097 0.000 2.487 371 V HA 0.732 4.853 4.120 0.000 0.000 0.298 371 V C 0.370 176.424 176.094 -0.066 0.000 1.028 371 V CA -0.382 61.801 62.300 -0.195 0.000 0.860 371 V CB 1.350 32.841 31.823 -0.552 0.000 0.991 371 V HN 0.903 nan 8.190 nan 0.000 0.427 372 G N 2.731 111.510 108.800 -0.036 0.000 2.938 372 G HA2 0.617 4.578 3.960 0.000 0.000 0.258 372 G HA3 0.617 4.578 3.960 0.000 0.000 0.258 372 G C -0.639 174.336 174.900 0.125 0.000 1.356 372 G CA -0.629 44.531 45.100 0.100 0.000 1.052 372 G HN 0.618 nan 8.290 nan 0.000 0.550 373 E N 0.371 120.684 120.200 0.187 0.000 2.415 373 E HA 0.117 4.467 4.350 0.000 0.000 0.262 373 E C 0.367 176.943 176.600 -0.040 0.000 1.038 373 E CA 0.316 56.791 56.400 0.125 0.000 0.921 373 E CB 0.226 30.025 29.700 0.165 0.000 0.950 373 E HN 0.448 nan 8.360 nan 0.000 0.438 374 N N 2.416 121.012 118.700 -0.173 0.000 2.747 374 N HA -0.250 4.491 4.740 0.000 0.000 0.249 374 N C -0.935 174.540 175.510 -0.058 0.000 1.107 374 N CA 1.269 54.234 53.050 -0.142 0.000 0.707 374 N CB -1.495 37.020 38.487 0.046 0.000 1.054 374 N HN 0.746 nan 8.380 nan 0.000 0.555 375 H N -3.506 115.575 119.070 0.018 0.000 2.899 375 H HA -0.192 4.364 4.556 0.000 0.000 0.282 375 H C 0.430 175.761 175.328 0.004 0.000 1.198 375 H CA 0.908 56.970 56.048 0.023 0.000 1.140 375 H CB -1.407 28.470 29.762 0.192 0.000 1.317 375 H HN 0.382 nan 8.280 nan 0.000 0.375 376 L N 0.671 121.899 121.223 0.008 0.000 2.410 376 L HA 0.450 4.791 4.340 0.000 0.000 0.273 376 L C -0.231 176.560 176.870 -0.131 0.000 1.152 376 L CA -0.163 54.643 54.840 -0.056 0.000 0.855 376 L CB 0.850 42.905 42.059 -0.007 0.000 1.129 376 L HN 0.087 nan 8.230 nan 0.000 0.463 377 V N 5.526 125.328 119.914 -0.187 0.000 2.540 377 V HA 0.523 4.643 4.120 0.000 0.000 0.302 377 V C -0.301 175.710 176.094 -0.138 0.000 1.035 377 V CA -0.817 61.381 62.300 -0.169 0.000 0.873 377 V CB 1.700 33.404 31.823 -0.197 0.000 0.992 377 V HN 0.759 nan 8.190 nan 0.000 0.428 378 K N 3.282 123.620 120.400 -0.103 0.000 2.324 378 K HA 0.670 4.991 4.320 0.000 0.000 0.253 378 K C -1.036 175.507 176.600 -0.095 0.000 0.932 378 K CA -0.841 55.392 56.287 -0.090 0.000 0.799 378 K CB 2.712 35.169 32.500 -0.072 0.000 1.154 378 K HN 0.397 nan 8.250 nan 0.000 0.425 379 V N 2.270 122.120 119.914 -0.107 0.000 2.637 379 V HA 0.354 4.474 4.120 0.000 0.000 0.296 379 V C 0.217 176.237 176.094 -0.124 0.000 1.046 379 V CA 0.152 62.383 62.300 -0.115 0.000 1.066 379 V CB 0.954 32.709 31.823 -0.113 0.000 0.968 379 V HN 0.990 nan 8.190 nan 0.000 0.483 380 A N 3.738 126.439 122.820 -0.198 0.000 2.524 380 A HA 0.817 5.137 4.320 0.000 0.000 0.289 380 A C -1.263 176.106 177.584 -0.358 0.000 1.248 380 A CA -0.501 51.328 52.037 -0.346 0.000 0.712 380 A CB 1.964 20.611 19.000 -0.588 0.000 1.312 380 A HN 0.652 nan 8.150 nan 0.000 0.441 381 D N -0.516 119.595 120.400 -0.483 0.000 2.375 381 D HA 0.423 5.063 4.640 0.000 0.000 0.241 381 D C -0.795 175.347 176.300 -0.264 0.000 1.361 381 D CA -0.280 53.503 54.000 -0.362 0.000 0.995 381 D CB 0.402 40.968 40.800 -0.391 0.000 1.312 381 D HN 0.312 nan 8.370 nan 0.000 0.576 382 F N 1.516 121.482 119.950 0.026 0.000 2.797 382 F HA 0.224 4.751 4.527 0.000 0.000 0.302 382 F C 1.969 177.775 175.800 0.010 0.000 1.130 382 F CA 0.026 58.047 58.000 0.035 0.000 1.387 382 F CB 0.606 39.704 39.000 0.163 0.000 1.107 382 F HN 0.608 nan 8.300 nan 0.000 0.577 383 G N 1.557 110.417 108.800 0.100 0.000 2.298 383 G HA2 -0.281 3.679 3.960 0.000 0.000 0.287 383 G HA3 -0.281 3.679 3.960 0.000 0.000 0.287 383 G C 0.636 175.517 174.900 -0.033 0.000 1.075 383 G CA 0.060 45.167 45.100 0.011 0.000 0.960 383 G HN 0.447 nan 8.290 nan 0.000 0.502 384 L N 0.560 121.741 121.223 -0.069 0.000 2.313 384 L HA -0.036 4.305 4.340 0.000 0.000 0.214 384 L C 3.029 179.525 176.870 -0.623 0.000 1.119 384 L CA 1.436 56.166 54.840 -0.183 0.000 0.809 384 L CB -0.427 41.636 42.059 0.006 0.000 0.933 384 L HN 0.619 nan 8.230 nan 0.000 0.449 385 S N 0.564 115.729 115.700 -0.892 0.000 2.387 385 S HA -0.248 4.222 4.470 0.000 0.000 0.230 385 S C 2.261 176.541 174.600 -0.533 0.000 1.035 385 S CA 1.592 59.081 58.200 -1.185 0.000 1.014 385 S CB -0.548 62.339 63.200 -0.520 0.000 0.836 385 S HN 0.485 nan 8.310 nan 0.000 0.466 386 R N 1.072 121.387 120.500 -0.308 0.000 2.100 386 R HA 0.411 4.751 4.340 0.000 0.000 0.220 386 R C 2.462 178.689 176.300 -0.122 0.000 1.091 386 R CA 0.870 56.872 56.100 -0.164 0.000 0.986 386 R CB -1.862 28.373 30.300 -0.108 0.000 0.888 386 R HN 0.610 nan 8.270 nan 0.000 0.444 387 L N 0.160 121.306 121.223 -0.129 0.000 2.044 387 L HA 0.254 4.594 4.340 0.000 0.000 0.205 387 L C 1.978 178.811 176.870 -0.063 0.000 1.075 387 L CA 0.811 55.603 54.840 -0.079 0.000 0.747 387 L CB -0.553 41.469 42.059 -0.062 0.000 0.903 387 L HN 0.227 nan 8.230 nan 0.000 0.435 388 M N 0.315 119.872 119.600 -0.071 0.000 2.252 388 M HA -0.089 4.391 4.480 0.000 0.000 0.321 388 M C 1.460 177.787 176.300 0.045 0.000 1.070 388 M CA 0.574 55.885 55.300 0.019 0.000 1.143 388 M CB 0.999 33.691 32.600 0.154 0.000 1.498 388 M HN 0.204 nan 8.290 nan 0.000 0.445 389 T N 0.139 114.722 114.554 0.047 0.000 3.043 389 T HA 0.310 4.660 4.350 0.000 0.000 0.263 389 T C 0.775 175.507 174.700 0.053 0.000 1.094 389 T CA 0.361 62.482 62.100 0.035 0.000 1.127 389 T CB -0.179 68.700 68.868 0.017 0.000 0.905 389 T HN 0.775 nan 8.240 nan 0.000 0.490 390 G N 0.371 109.220 108.800 0.082 0.000 3.291 390 G HA2 0.487 4.448 3.960 0.000 0.000 0.173 390 G HA3 0.487 4.448 3.960 0.000 0.000 0.173 390 G C 0.036 174.998 174.900 0.103 0.000 1.099 390 G CA 0.134 45.283 45.100 0.082 0.000 0.794 390 G HN 0.153 nan 8.290 nan 0.000 0.651 391 D N -0.497 119.964 120.400 0.101 0.000 2.358 391 D HA 0.371 5.011 4.640 0.000 0.000 0.224 391 D C 1.787 178.159 176.300 0.118 0.000 1.123 391 D CA 1.000 55.064 54.000 0.106 0.000 0.833 391 D CB -0.282 40.570 40.800 0.087 0.000 0.946 391 D HN 0.243 nan 8.370 nan 0.000 0.505 392 T N -0.068 114.555 114.554 0.114 0.000 2.622 392 T HA -0.023 4.328 4.350 0.000 0.000 0.266 392 T C 0.295 174.912 174.700 -0.137 0.000 1.047 392 T CA 1.090 63.200 62.100 0.018 0.000 1.159 392 T CB -0.326 68.519 68.868 -0.038 0.000 0.863 392 T HN 0.601 nan 8.240 nan 0.000 0.422 393 Y N 0.932 121.286 120.300 0.089 0.000 2.320 393 Y HA 0.484 5.034 4.550 0.000 0.000 0.334 393 Y C 0.483 176.432 175.900 0.081 0.000 1.055 393 Y CA -0.636 57.519 58.100 0.091 0.000 1.143 393 Y CB 1.271 39.758 38.460 0.046 0.000 1.193 393 Y HN -0.082 nan 8.280 nan 0.000 0.477 394 T N 2.393 117.080 114.554 0.222 0.000 2.887 394 T HA 0.660 5.010 4.350 0.000 0.000 0.288 394 T C -0.395 174.383 174.700 0.130 0.000 1.021 394 T CA -0.803 61.389 62.100 0.154 0.000 1.000 394 T CB 1.146 70.097 68.868 0.140 0.000 1.034 394 T HN 0.758 nan 8.240 nan 0.000 0.467 395 A N 2.754 125.623 122.820 0.082 0.000 2.520 395 A HA 0.349 4.669 4.320 0.000 0.000 0.245 395 A C -0.065 177.580 177.584 0.100 0.000 1.072 395 A CA 0.168 52.230 52.037 0.040 0.000 0.761 395 A CB -0.134 18.873 19.000 0.010 0.000 1.004 395 A HN 0.882 nan 8.150 nan 0.000 0.499 396 H N 2.112 121.144 119.070 -0.064 0.000 3.172 396 H HA 0.438 4.994 4.556 0.000 0.000 0.322 396 H C 0.020 175.316 175.328 -0.054 0.000 1.003 396 H CA 0.292 56.339 56.048 -0.001 0.000 1.466 396 H CB 0.830 30.702 29.762 0.182 0.000 1.673 396 H HN 1.646 nan 8.280 nan 0.000 0.512 397 A N 3.240 125.852 122.820 -0.346 0.000 2.203 397 A HA -0.132 4.188 4.320 0.000 0.000 0.279 397 A C 1.755 179.280 177.584 -0.098 0.000 1.396 397 A CA 1.707 53.592 52.037 -0.252 0.000 0.747 397 A CB -2.055 16.730 19.000 -0.359 0.000 1.151 397 A HN 2.033 nan 8.150 nan 0.000 0.345 398 G N -1.632 107.112 108.800 -0.092 0.000 2.328 398 G HA2 0.115 4.075 3.960 0.000 0.000 0.256 398 G HA3 0.115 4.075 3.960 0.000 0.000 0.256 398 G C 0.901 175.738 174.900 -0.105 0.000 1.014 398 G CA 1.382 46.437 45.100 -0.075 0.000 0.620 398 G HN 2.627 nan 8.290 nan 0.000 0.530 399 A N 0.223 122.951 122.820 -0.154 0.000 2.303 399 A HA 0.733 5.053 4.320 0.000 0.000 0.317 399 A C 0.151 177.468 177.584 -0.445 0.000 1.149 399 A CA -0.343 51.492 52.037 -0.336 0.000 0.822 399 A CB 0.843 19.546 19.000 -0.495 0.000 1.131 399 A HN 0.239 nan 8.150 nan 0.000 0.493 400 K N 1.565 121.709 120.400 -0.427 0.000 2.274 400 K HA 0.515 4.835 4.320 0.000 0.000 0.262 400 K C -1.621 174.880 176.600 -0.165 0.000 0.961 400 K CA 0.156 56.311 56.287 -0.220 0.000 0.833 400 K CB 1.451 33.927 32.500 -0.041 0.000 1.102 400 K HN 0.634 nan 8.250 nan 0.000 0.436 401 F N 3.153 123.263 119.950 0.268 0.000 2.522 401 F HA 0.311 4.838 4.527 0.000 0.000 0.324 401 F C -1.833 174.072 175.800 0.176 0.000 1.077 401 F CA -2.582 55.573 58.000 0.259 0.000 0.944 401 F CB 2.181 41.294 39.000 0.189 0.000 1.175 401 F HN 0.275 nan 8.300 nan 0.000 0.468 402 P HA 0.259 nan 4.420 nan 0.000 0.262 402 P C 0.714 178.180 177.300 0.277 0.000 1.620 402 P CA 0.063 63.183 63.100 0.033 0.000 1.089 402 P CB 0.281 31.809 31.700 -0.286 0.000 1.601 403 I N 1.947 122.647 120.570 0.217 0.000 2.185 403 I HA -0.317 3.853 4.170 0.000 0.000 0.246 403 I C 1.947 178.117 176.117 0.088 0.000 1.088 403 I CA 1.809 63.184 61.300 0.125 0.000 1.347 403 I CB -0.337 37.703 38.000 0.067 0.000 1.041 403 I HN 0.264 nan 8.210 nan 0.000 0.415 404 K N -0.692 119.802 120.400 0.157 0.000 2.486 404 K HA -0.086 4.234 4.320 0.000 0.000 0.194 404 K C 1.315 177.905 176.600 -0.017 0.000 1.033 404 K CA 0.614 56.878 56.287 -0.037 0.000 1.004 404 K CB 0.093 32.505 32.500 -0.146 0.000 0.798 404 K HN 0.465 nan 8.250 nan 0.000 0.495 405 W N 0.865 122.256 121.300 0.150 0.000 3.008 405 W HA 0.132 4.792 4.660 0.000 0.000 0.355 405 W C -0.172 176.499 176.519 0.252 0.000 1.095 405 W CA -0.196 57.290 57.345 0.234 0.000 1.738 405 W CB 0.743 30.303 29.460 0.166 0.000 1.091 405 W HN -0.214 nan 8.180 nan 0.000 0.574 406 T N 1.532 116.237 114.554 0.251 0.000 2.767 406 T HA 0.528 4.878 4.350 0.000 0.000 0.288 406 T C 0.379 174.776 174.700 -0.504 0.000 0.963 406 T CA -0.246 61.817 62.100 -0.062 0.000 1.019 406 T CB 2.054 70.850 68.868 -0.120 0.000 0.923 406 T HN -0.034 nan 8.240 nan 0.000 0.468 407 A N 5.074 127.450 122.820 -0.740 0.000 2.386 407 A HA 0.468 4.788 4.320 0.000 0.000 0.248 407 A C -1.240 175.697 177.584 -1.079 0.000 1.082 407 A CA -1.340 49.891 52.037 -1.344 0.000 0.789 407 A CB -0.053 18.481 19.000 -0.776 0.000 1.025 407 A HN 0.504 nan 8.150 nan 0.000 0.490 408 P HA -0.187 nan 4.420 nan 0.000 0.216 408 P C 1.290 178.208 177.300 -0.638 0.000 1.150 408 P CA 1.614 64.195 63.100 -0.865 0.000 0.837 408 P CB 0.089 30.924 31.700 -1.442 0.000 0.786 409 E N -0.180 119.601 120.200 -0.699 0.000 2.208 409 E HA -0.082 4.268 4.350 0.000 0.000 0.193 409 E C 1.505 177.813 176.600 -0.486 0.000 0.988 409 E CA 1.311 57.435 56.400 -0.460 0.000 0.828 409 E CB -1.110 28.441 29.700 -0.249 0.000 0.763 409 E HN 0.171 nan 8.360 nan 0.000 0.478 410 S N 1.121 116.413 115.700 -0.680 0.000 2.387 410 S HA 0.056 4.526 4.470 0.000 0.000 0.226 410 S C 2.143 176.291 174.600 -0.754 0.000 1.026 410 S CA 0.669 58.292 58.200 -0.961 0.000 0.972 410 S CB -0.181 62.143 63.200 -1.460 0.000 0.814 410 S HN 0.174 nan 8.310 nan 0.000 0.477 411 L N 0.922 121.782 121.223 -0.606 0.000 2.072 411 L HA 0.007 4.347 4.340 0.000 0.000 0.205 411 L C 2.756 179.314 176.870 -0.519 0.000 1.079 411 L CA 1.150 55.705 54.840 -0.476 0.000 0.752 411 L CB -0.542 41.339 42.059 -0.297 0.000 0.906 411 L HN 0.332 nan 8.230 nan 0.000 0.436 412 A N -0.911 121.522 122.820 -0.646 0.000 1.898 412 A HA -0.116 4.204 4.320 0.000 0.000 0.214 412 A C 1.567 178.712 177.584 -0.733 0.000 1.183 412 A CA 1.225 52.734 52.037 -0.881 0.000 0.622 412 A CB -0.405 17.872 19.000 -1.204 0.000 0.824 412 A HN 0.495 nan 8.150 nan 0.000 0.444 413 Y N -1.432 118.751 120.300 -0.195 0.000 2.527 413 Y HA 0.189 4.740 4.550 0.000 0.000 0.247 413 Y C 0.441 176.276 175.900 -0.108 0.000 1.138 413 Y CA -0.306 57.720 58.100 -0.123 0.000 1.228 413 Y CB 0.524 38.917 38.460 -0.113 0.000 1.252 413 Y HN 0.310 nan 8.280 nan 0.000 0.531 414 N N -0.322 118.316 118.700 -0.102 0.000 2.714 414 N HA -0.200 4.540 4.740 0.000 0.000 0.250 414 N C -0.070 175.460 175.510 0.032 0.000 1.117 414 N CA 1.314 54.343 53.050 -0.035 0.000 0.719 414 N CB -1.545 37.032 38.487 0.150 0.000 1.081 414 N HN 0.531 nan 8.380 nan 0.000 0.557 415 K N 0.490 120.807 120.400 -0.140 0.000 2.263 415 K HA 0.536 4.856 4.320 0.000 0.000 0.282 415 K C -0.180 176.251 176.600 -0.282 0.000 1.089 415 K CA -0.171 56.070 56.287 -0.078 0.000 0.907 415 K CB -0.138 32.341 32.500 -0.035 0.000 1.148 415 K HN 0.168 nan 8.250 nan 0.000 0.470 416 F N 1.088 121.014 119.950 -0.039 0.000 2.399 416 F HA 0.652 5.179 4.527 0.000 0.000 0.328 416 F C 1.091 176.899 175.800 0.013 0.000 1.084 416 F CA 0.091 58.077 58.000 -0.024 0.000 1.053 416 F CB 2.468 41.461 39.000 -0.011 0.000 1.209 416 F HN 0.691 nan 8.300 nan 0.000 0.502 417 S N 1.059 116.876 115.700 0.195 0.000 2.615 417 S HA 0.296 4.766 4.470 0.000 0.000 0.268 417 S C 0.068 174.773 174.600 0.175 0.000 1.146 417 S CA -0.812 57.472 58.200 0.140 0.000 0.818 417 S CB 0.738 63.979 63.200 0.068 0.000 1.111 417 S HN 0.521 nan 8.310 nan 0.000 0.465 418 I N 1.301 121.970 120.570 0.165 0.000 2.399 418 I HA -0.091 4.079 4.170 0.000 0.000 0.254 418 I C 1.936 178.159 176.117 0.178 0.000 1.146 418 I CA 1.689 63.123 61.300 0.224 0.000 1.412 418 I CB -0.310 37.811 38.000 0.202 0.000 1.076 418 I HN 0.621 nan 8.210 nan 0.000 0.432 419 K N 0.223 120.676 120.400 0.089 0.000 2.148 419 K HA -0.006 4.314 4.320 0.000 0.000 0.204 419 K C 2.335 178.997 176.600 0.103 0.000 1.050 419 K CA 1.404 57.718 56.287 0.044 0.000 0.942 419 K CB -0.853 31.656 32.500 0.015 0.000 0.724 419 K HN 0.568 nan 8.250 nan 0.000 0.446 420 S N 0.659 116.423 115.700 0.107 0.000 2.436 420 S HA -0.070 4.401 4.470 0.000 0.000 0.228 420 S C 1.363 176.132 174.600 0.282 0.000 1.014 420 S CA 0.775 59.041 58.200 0.110 0.000 0.950 420 S CB -0.065 63.090 63.200 -0.076 0.000 0.784 420 S HN 0.103 nan 8.310 nan 0.000 0.504 421 D N 1.717 122.319 120.400 0.336 0.000 2.178 421 D HA -0.003 4.637 4.640 0.000 0.000 0.202 421 D C 2.052 178.708 176.300 0.593 0.000 0.974 421 D CA 0.733 55.015 54.000 0.470 0.000 0.841 421 D CB -0.411 40.708 40.800 0.531 0.000 0.953 421 D HN 0.329 nan 8.370 nan 0.000 0.478 422 V N 0.698 120.807 119.914 0.325 0.000 2.270 422 V HA -0.203 3.917 4.120 0.000 0.000 0.245 422 V C 2.227 178.502 176.094 0.301 0.000 1.043 422 V CA 1.328 63.652 62.300 0.040 0.000 1.014 422 V CB -0.555 31.057 31.823 -0.352 0.000 0.645 422 V HN 0.373 nan 8.190 nan 0.000 0.447 423 W N 1.104 122.508 121.300 0.173 0.000 2.290 423 W HA -0.381 4.280 4.660 0.001 0.000 0.328 423 W C 2.555 179.313 176.519 0.400 0.000 1.272 423 W CA 3.281 60.805 57.345 0.299 0.000 1.262 423 W CB -0.678 28.890 29.460 0.181 0.000 1.151 423 W HN 0.317 nan 8.180 nan 0.000 0.473 424 A N -0.174 123.051 122.820 0.675 0.000 1.908 424 A HA -0.263 4.057 4.320 0.000 0.000 0.218 424 A C 1.901 179.793 177.584 0.512 0.000 1.181 424 A CA 1.797 54.201 52.037 0.611 0.000 0.627 424 A CB -1.645 17.683 19.000 0.547 0.000 0.818 424 A HN 0.406 nan 8.150 nan 0.000 0.445 425 F N 1.298 121.467 119.950 0.366 0.000 2.120 425 F HA -0.107 4.420 4.527 0.000 0.000 0.300 425 F C 2.298 178.212 175.800 0.190 0.000 1.095 425 F CA 1.496 59.673 58.000 0.296 0.000 1.249 425 F CB -0.748 38.521 39.000 0.448 0.000 0.995 425 F HN 0.214 nan 8.300 nan 0.000 0.480 426 G N 0.098 108.948 108.800 0.084 0.000 2.529 426 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 426 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 426 G C 1.710 176.665 174.900 0.091 0.000 1.177 426 G CA 1.608 46.551 45.100 -0.262 0.000 0.773 426 G HN 0.362 nan 8.290 nan 0.000 0.573 427 V N 0.820 120.956 119.914 0.371 0.000 2.427 427 V HA -0.103 4.017 4.120 0.000 0.000 0.248 427 V C 2.644 178.857 176.094 0.199 0.000 1.051 427 V CA 1.482 63.923 62.300 0.235 0.000 1.048 427 V CB -0.532 31.202 31.823 -0.148 0.000 0.666 427 V HN 0.349 nan 8.190 nan 0.000 0.456 428 L N -0.051 121.281 121.223 0.183 0.000 2.083 428 L HA -0.129 4.212 4.340 0.000 0.000 0.209 428 L C 2.169 179.001 176.870 -0.063 0.000 1.083 428 L CA 1.790 56.701 54.840 0.118 0.000 0.752 428 L CB -0.712 41.382 42.059 0.057 0.000 0.899 428 L HN 0.208 nan 8.230 nan 0.000 0.433 429 L N -2.139 118.932 121.223 -0.253 0.000 2.046 429 L HA -0.257 4.083 4.340 0.000 0.000 0.208 429 L C 2.422 179.280 176.870 -0.019 0.000 1.077 429 L CA 1.786 56.493 54.840 -0.221 0.000 0.747 429 L CB -0.721 41.175 42.059 -0.271 0.000 0.896 429 L HN 0.471 nan 8.230 nan 0.000 0.432 430 W N 1.280 122.536 121.300 -0.072 0.000 2.342 430 W HA -0.205 4.456 4.660 0.001 0.000 0.297 430 W C 2.445 178.948 176.519 -0.026 0.000 1.213 430 W CA 1.669 59.009 57.345 -0.008 0.000 1.251 430 W CB 0.094 29.605 29.460 0.085 0.000 1.136 430 W HN 0.121 nan 8.180 nan 0.000 0.526 431 E N -0.094 120.273 120.200 0.278 0.000 2.072 431 E HA -0.234 4.116 4.350 0.000 0.000 0.191 431 E C 2.077 178.669 176.600 -0.014 0.000 0.985 431 E CA 1.638 58.158 56.400 0.199 0.000 0.801 431 E CB -0.466 29.405 29.700 0.286 0.000 0.750 431 E HN 0.365 nan 8.360 nan 0.000 0.452 432 I N 1.291 121.825 120.570 -0.060 0.000 2.179 432 I HA -0.249 3.921 4.170 0.000 0.000 0.242 432 I C 2.492 178.420 176.117 -0.314 0.000 1.088 432 I CA 1.033 62.237 61.300 -0.159 0.000 1.357 432 I CB -0.249 37.661 38.000 -0.150 0.000 1.051 432 I HN 0.060 nan 8.210 nan 0.000 0.409 433 A N 0.061 122.698 122.820 -0.304 0.000 2.125 433 A HA -0.157 4.164 4.320 0.000 0.000 0.219 433 A C 2.045 179.363 177.584 -0.442 0.000 1.156 433 A CA 1.981 53.795 52.037 -0.372 0.000 0.671 433 A CB -0.864 17.954 19.000 -0.305 0.000 0.794 433 A HN 0.545 nan 8.150 nan 0.000 0.459 434 T N -7.065 107.214 114.554 -0.457 0.000 3.129 434 T HA 0.298 4.648 4.350 0.000 0.000 0.267 434 T C 0.142 174.802 174.700 -0.068 0.000 1.018 434 T CA -0.072 61.813 62.100 -0.359 0.000 0.903 434 T CB -0.607 67.880 68.868 -0.635 0.000 1.067 434 T HN 0.456 nan 8.240 nan 0.000 0.549 435 Y N 1.324 121.550 120.300 -0.124 0.000 3.234 435 Y HA -0.081 4.469 4.550 0.000 0.000 0.207 435 Y C 1.397 177.289 175.900 -0.012 0.000 1.316 435 Y CA 0.890 58.956 58.100 -0.058 0.000 1.309 435 Y CB -2.036 36.385 38.460 -0.066 0.000 1.408 435 Y HN 0.771 nan 8.280 nan 0.000 0.544 436 G N -0.748 108.109 108.800 0.096 0.000 2.132 436 G HA2 -0.330 3.631 3.960 0.000 0.000 0.228 436 G HA3 -0.330 3.631 3.960 0.000 0.000 0.228 436 G C 0.285 175.291 174.900 0.177 0.000 1.000 436 G CA -0.037 45.155 45.100 0.153 0.000 0.693 436 G HN 0.445 nan 8.290 nan 0.000 0.515 437 M N 1.135 120.827 119.600 0.153 0.000 2.245 437 M HA 0.320 4.800 4.480 0.000 0.000 0.330 437 M C 0.948 177.482 176.300 0.389 0.000 1.098 437 M CA 0.292 55.732 55.300 0.234 0.000 1.172 437 M CB 0.495 33.207 32.600 0.187 0.000 1.467 437 M HN 0.198 nan 8.290 nan 0.000 0.454 438 S N 4.365 120.262 115.700 0.328 0.000 2.531 438 S HA 0.285 4.755 4.470 0.000 0.000 0.279 438 S C -2.166 172.529 174.600 0.158 0.000 1.305 438 S CA -1.125 57.240 58.200 0.275 0.000 1.058 438 S CB 0.070 63.400 63.200 0.216 0.000 0.899 438 S HN 0.421 nan 8.310 nan 0.000 0.493 439 P HA 0.134 nan 4.420 nan 0.000 0.274 439 P C -0.782 176.263 177.300 -0.426 0.000 1.246 439 P CA -0.404 62.253 63.100 -0.738 0.000 0.795 439 P CB -0.047 31.105 31.700 -0.912 0.000 1.006 440 Y N -2.975 116.983 120.300 -0.571 0.000 2.967 440 Y HA -0.173 4.377 4.550 0.001 0.000 0.208 440 Y C -1.660 174.152 175.900 -0.146 0.000 1.214 440 Y CA -0.383 57.547 58.100 -0.283 0.000 0.915 440 Y CB -2.741 35.577 38.460 -0.237 0.000 1.218 440 Y HN 0.345 nan 8.280 nan 0.000 0.472 441 P HA 0.127 nan 4.420 nan 0.000 0.263 441 P C 1.222 178.557 177.300 0.058 0.000 1.195 441 P CA 1.787 64.927 63.100 0.067 0.000 0.762 441 P CB 0.948 32.714 31.700 0.111 0.000 0.799 442 G N 3.201 112.033 108.800 0.054 0.000 2.257 442 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 442 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 442 G C 0.323 175.232 174.900 0.015 0.000 0.984 442 G CA -0.093 45.028 45.100 0.035 0.000 0.626 442 G HN 0.530 nan 8.290 nan 0.000 0.540 443 I N 3.140 123.718 120.570 0.013 0.000 2.668 443 I HA 0.156 4.326 4.170 0.000 0.000 0.285 443 I C 0.708 176.807 176.117 -0.030 0.000 1.168 443 I CA -0.102 61.183 61.300 -0.025 0.000 1.424 443 I CB 0.380 38.360 38.000 -0.034 0.000 1.377 443 I HN 0.324 nan 8.210 nan 0.000 0.560 444 D N 6.869 127.247 120.400 -0.038 0.000 2.372 444 D HA 0.029 4.670 4.640 0.000 0.000 0.243 444 D C 0.994 177.267 176.300 -0.046 0.000 1.121 444 D CA -0.390 53.594 54.000 -0.027 0.000 0.898 444 D CB 1.266 42.056 40.800 -0.018 0.000 1.202 444 D HN 0.439 nan 8.370 nan 0.000 0.428 445 L N 1.321 122.528 121.223 -0.026 0.000 2.187 445 L HA -0.227 4.114 4.340 0.000 0.000 0.213 445 L C 2.236 179.088 176.870 -0.029 0.000 1.100 445 L CA 1.708 56.530 54.840 -0.029 0.000 0.765 445 L CB -0.554 41.512 42.059 0.011 0.000 0.904 445 L HN 0.511 nan 8.230 nan 0.000 0.437 446 S N -2.128 113.561 115.700 -0.018 0.000 2.575 446 S HA 0.009 4.479 4.470 0.000 0.000 0.215 446 S C 1.473 176.066 174.600 -0.012 0.000 0.966 446 S CA -0.176 58.019 58.200 -0.009 0.000 0.911 446 S CB 0.245 63.443 63.200 -0.002 0.000 0.780 446 S HN 0.482 nan 8.310 nan 0.000 0.514 447 Q N 0.277 120.057 119.800 -0.035 0.000 2.281 447 Q HA 0.249 4.589 4.340 0.000 0.000 0.215 447 Q C 1.549 177.509 176.000 -0.067 0.000 0.867 447 Q CA 0.071 55.849 55.803 -0.042 0.000 0.940 447 Q CB 0.256 28.956 28.738 -0.063 0.000 1.111 447 Q HN 0.420 nan 8.270 nan 0.000 0.513 448 V N 0.555 120.405 119.914 -0.106 0.000 2.231 448 V HA -0.339 3.782 4.120 0.000 0.000 0.248 448 V C 1.909 177.946 176.094 -0.094 0.000 1.054 448 V CA 2.270 64.449 62.300 -0.201 0.000 1.015 448 V CB -0.702 30.926 31.823 -0.324 0.000 0.638 448 V HN 0.421 nan 8.190 nan 0.000 0.444 449 Y N 1.200 121.424 120.300 -0.126 0.000 2.114 449 Y HA -0.287 4.263 4.550 0.000 0.000 0.282 449 Y C 2.616 178.527 175.900 0.018 0.000 1.165 449 Y CA 2.304 60.369 58.100 -0.059 0.000 1.148 449 Y CB -0.230 38.182 38.460 -0.080 0.000 0.972 449 Y HN 0.402 nan 8.280 nan 0.000 0.504 450 E N 0.155 120.455 120.200 0.168 0.000 2.058 450 E HA -0.258 4.092 4.350 0.000 0.000 0.194 450 E C 2.266 178.847 176.600 -0.032 0.000 0.997 450 E CA 1.693 58.140 56.400 0.078 0.000 0.801 450 E CB -0.484 29.253 29.700 0.062 0.000 0.746 450 E HN 0.508 nan 8.360 nan 0.000 0.450 451 L N 0.778 121.977 121.223 -0.040 0.000 2.083 451 L HA -0.200 4.141 4.340 0.000 0.000 0.209 451 L C 2.562 179.471 176.870 0.064 0.000 1.083 451 L CA 0.842 55.671 54.840 -0.018 0.000 0.752 451 L CB -0.366 41.637 42.059 -0.092 0.000 0.899 451 L HN 0.187 nan 8.230 nan 0.000 0.433 452 L N -0.385 120.853 121.223 0.025 0.000 2.017 452 L HA -0.250 4.090 4.340 0.000 0.000 0.208 452 L C 2.567 179.419 176.870 -0.030 0.000 1.073 452 L CA 1.452 56.354 54.840 0.103 0.000 0.745 452 L CB -0.490 41.636 42.059 0.112 0.000 0.894 452 L HN 0.317 nan 8.230 nan 0.000 0.432 453 E N 0.472 120.495 120.200 -0.294 0.000 2.160 453 E HA -0.212 4.138 4.350 0.000 0.000 0.195 453 E C 1.498 177.794 176.600 -0.507 0.000 0.991 453 E CA 1.024 56.969 56.400 -0.757 0.000 0.810 453 E CB 0.229 29.605 29.700 -0.541 0.000 0.742 453 E HN 0.312 nan 8.360 nan 0.000 0.466 454 K N 0.437 120.699 120.400 -0.231 0.000 2.522 454 K HA -0.024 4.296 4.320 0.000 0.000 0.194 454 K C -0.208 176.347 176.600 -0.076 0.000 1.026 454 K CA 0.481 56.686 56.287 -0.136 0.000 1.119 454 K CB 0.343 32.809 32.500 -0.056 0.000 0.856 454 K HN 0.169 nan 8.250 nan 0.000 0.513 455 D N 0.111 120.464 120.400 -0.079 0.000 3.017 455 D HA -0.218 4.422 4.640 0.000 0.000 0.220 455 D C -0.568 175.758 176.300 0.043 0.000 1.141 455 D CA 0.691 54.686 54.000 -0.009 0.000 0.848 455 D CB -1.449 39.331 40.800 -0.033 0.000 1.102 455 D HN 0.350 nan 8.370 nan 0.000 0.427 456 Y N 1.410 121.704 120.300 -0.009 0.000 2.425 456 Y HA 0.348 4.898 4.550 0.000 0.000 0.331 456 Y C 0.433 176.348 175.900 0.025 0.000 1.157 456 Y CA 0.360 58.467 58.100 0.010 0.000 1.372 456 Y CB 0.548 39.009 38.460 0.002 0.000 1.253 456 Y HN -0.115 nan 8.280 nan 0.000 0.536 457 R N 5.747 125.664 120.500 -0.971 0.000 2.707 457 R HA 0.315 4.655 4.340 0.000 0.000 0.272 457 R C -0.881 174.895 176.300 -0.874 0.000 1.011 457 R CA -1.102 54.577 56.100 -0.701 0.000 0.893 457 R CB 1.736 31.906 30.300 -0.218 0.000 1.233 457 R HN 0.871 nan 8.270 nan 0.000 0.464 458 M N 2.383 121.536 119.600 -0.744 0.000 2.246 458 M HA -0.036 4.444 4.480 0.000 0.000 0.327 458 M C 1.238 177.567 176.300 0.049 0.000 1.090 458 M CA 0.679 55.688 55.300 -0.484 0.000 1.087 458 M CB 0.214 32.240 32.600 -0.957 0.000 1.587 458 M HN 0.400 nan 8.290 nan 0.000 0.444 459 E N 3.832 124.097 120.200 0.108 0.000 2.392 459 E HA 0.106 4.456 4.350 0.000 0.000 0.259 459 E C -0.510 176.106 176.600 0.028 0.000 1.108 459 E CA -0.450 56.008 56.400 0.096 0.000 0.916 459 E CB 0.475 30.207 29.700 0.052 0.000 0.989 459 E HN 0.611 nan 8.360 nan 0.000 0.432 460 R N 2.257 122.374 120.500 -0.639 0.000 2.446 460 R HA 0.118 4.458 4.340 0.000 0.000 0.314 460 R C -1.929 174.180 176.300 -0.318 0.000 1.003 460 R CA -1.104 54.458 56.100 -0.896 0.000 1.018 460 R CB -0.211 29.452 30.300 -1.060 0.000 0.945 460 R HN 0.339 nan 8.270 nan 0.000 0.419 461 P HA -0.113 nan 4.420 nan 0.000 0.267 461 P C -0.929 176.250 177.300 -0.203 0.000 1.201 461 P CA 0.039 62.969 63.100 -0.282 0.000 0.775 461 P CB 0.459 31.857 31.700 -0.504 0.000 0.854 462 E N 1.221 121.330 120.200 -0.152 0.000 2.415 462 E HA 0.192 4.542 4.350 0.000 0.000 0.260 462 E C 0.956 177.504 176.600 -0.087 0.000 1.016 462 E CA 0.727 57.068 56.400 -0.099 0.000 0.924 462 E CB -0.670 28.989 29.700 -0.067 0.000 0.961 462 E HN 0.748 nan 8.360 nan 0.000 0.459 463 G N 3.299 112.057 108.800 -0.071 0.000 2.175 463 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 463 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 463 G C 0.184 175.048 174.900 -0.060 0.000 0.982 463 G CA 0.006 45.077 45.100 -0.048 0.000 0.641 463 G HN 0.724 nan 8.290 nan 0.000 0.527 464 C N 2.770 122.015 119.300 -0.092 0.000 2.415 464 C HA 0.688 5.149 4.460 0.000 0.000 0.369 464 C C -1.415 173.550 174.990 -0.043 0.000 1.279 464 C CA -1.962 57.008 59.018 -0.080 0.000 1.886 464 C CB 0.211 27.882 27.740 -0.115 0.000 2.468 464 C HN 0.342 nan 8.230 nan 0.000 0.553 465 P HA 0.235 nan 4.420 nan 0.000 0.268 465 P C 0.777 178.087 177.300 0.016 0.000 1.205 465 P CA 0.810 63.910 63.100 -0.001 0.000 0.771 465 P CB 0.473 32.178 31.700 0.009 0.000 0.858 466 E N 2.656 122.864 120.200 0.014 0.000 2.130 466 E HA -0.277 4.073 4.350 0.000 0.000 0.196 466 E C 2.109 178.729 176.600 0.035 0.000 0.998 466 E CA 2.586 59.013 56.400 0.045 0.000 0.806 466 E CB -1.594 28.119 29.700 0.021 0.000 0.738 466 E HN 0.525 nan 8.360 nan 0.000 0.459 467 K N 0.215 120.607 120.400 -0.013 0.000 2.155 467 K HA 0.227 4.547 4.320 0.000 0.000 0.203 467 K C 2.514 179.051 176.600 -0.105 0.000 1.052 467 K CA 1.137 57.385 56.287 -0.065 0.000 0.948 467 K CB -0.784 31.668 32.500 -0.079 0.000 0.728 467 K HN 0.377 nan 8.250 nan 0.000 0.448 468 V N -0.429 119.452 119.914 -0.055 0.000 2.453 468 V HA -0.163 3.957 4.120 0.000 0.000 0.247 468 V C 2.355 178.434 176.094 -0.026 0.000 1.048 468 V CA 1.563 63.837 62.300 -0.043 0.000 1.049 468 V CB -0.557 31.301 31.823 0.060 0.000 0.672 468 V HN 0.689 nan 8.190 nan 0.000 0.457 469 Y N 1.143 121.370 120.300 -0.120 0.000 2.220 469 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 469 Y C 2.584 178.373 175.900 -0.185 0.000 1.129 469 Y CA 1.875 59.890 58.100 -0.141 0.000 1.161 469 Y CB -0.216 38.195 38.460 -0.081 0.000 0.997 469 Y HN 0.371 nan 8.280 nan 0.000 0.522 470 E N -0.306 119.778 120.200 -0.193 0.000 2.070 470 E HA -0.260 4.090 4.350 0.000 0.000 0.197 470 E C 2.053 178.469 176.600 -0.307 0.000 1.004 470 E CA 1.601 57.851 56.400 -0.250 0.000 0.805 470 E CB -0.311 29.311 29.700 -0.128 0.000 0.744 470 E HN 0.390 nan 8.360 nan 0.000 0.451 471 L N 0.582 121.643 121.223 -0.270 0.000 2.012 471 L HA -0.207 4.134 4.340 0.000 0.000 0.210 471 L C 2.429 179.073 176.870 -0.377 0.000 1.073 471 L CA 1.813 56.496 54.840 -0.261 0.000 0.748 471 L CB -0.758 41.165 42.059 -0.226 0.000 0.891 471 L HN 0.345 nan 8.230 nan 0.000 0.431 472 M N -1.725 117.553 119.600 -0.537 0.000 2.108 472 M HA -0.229 4.252 4.480 0.000 0.000 0.261 472 M C 2.190 177.692 176.300 -1.330 0.000 1.066 472 M CA 1.378 56.048 55.300 -1.050 0.000 1.107 472 M CB -0.459 31.428 32.600 -1.188 0.000 1.356 472 M HN 0.116 nan 8.290 nan 0.000 0.406 473 R N 0.226 120.165 120.500 -0.935 0.000 2.152 473 R HA -0.022 4.319 4.340 0.000 0.000 0.232 473 R C 2.131 178.216 176.300 -0.359 0.000 1.117 473 R CA 1.567 57.307 56.100 -0.601 0.000 0.981 473 R CB -0.903 29.076 30.300 -0.535 0.000 0.870 473 R HN 0.444 nan 8.270 nan 0.000 0.451 474 A N -0.391 122.221 122.820 -0.347 0.000 1.975 474 A HA -0.064 4.256 4.320 0.000 0.000 0.215 474 A C 2.475 179.948 177.584 -0.186 0.000 1.170 474 A CA 0.711 52.628 52.037 -0.200 0.000 0.656 474 A CB -0.542 18.355 19.000 -0.171 0.000 0.821 474 A HN 0.340 nan 8.150 nan 0.000 0.449 475 C N -1.826 117.281 119.300 -0.321 0.000 2.413 475 C HA -0.139 4.322 4.460 0.000 0.000 0.277 475 C C 1.598 176.473 174.990 -0.192 0.000 1.265 475 C CA 0.248 59.096 59.018 -0.283 0.000 1.752 475 C CB -1.425 26.070 27.740 -0.407 0.000 1.998 475 C HN 0.819 nan 8.230 nan 0.000 0.489 476 W N 0.808 121.827 121.300 -0.469 0.000 3.391 476 W HA 0.284 4.944 4.660 0.001 0.000 0.372 476 W C 0.597 176.999 176.519 -0.196 0.000 1.171 476 W CA -0.563 56.269 57.345 -0.854 0.000 1.862 476 W CB -1.301 27.578 29.460 -0.968 0.000 1.048 476 W HN 0.400 nan 8.180 nan 0.000 0.726 477 Q N 0.365 120.277 119.800 0.187 0.000 2.315 477 Q HA -0.144 4.197 4.340 0.000 0.000 0.289 477 Q C 1.527 177.816 176.000 0.482 0.000 1.044 477 Q CA 0.262 56.232 55.803 0.279 0.000 0.920 477 Q CB 0.817 29.649 28.738 0.157 0.000 1.214 477 Q HN 0.380 nan 8.270 nan 0.000 0.392 478 W N 4.731 126.181 121.300 0.250 0.000 2.317 478 W HA -0.218 4.442 4.660 0.000 0.000 0.318 478 W C 0.325 176.911 176.519 0.112 0.000 1.227 478 W CA 1.202 58.656 57.345 0.182 0.000 1.269 478 W CB 0.204 29.711 29.460 0.079 0.000 1.155 478 W HN 0.673 nan 8.180 nan 0.000 0.484 479 N N 1.086 119.901 118.700 0.191 0.000 2.430 479 N HA 0.007 4.747 4.740 0.000 0.000 0.265 479 N C -1.505 174.029 175.510 0.040 0.000 1.100 479 N CA -1.058 52.029 53.050 0.061 0.000 0.961 479 N CB 1.676 40.240 38.487 0.129 0.000 1.075 479 N HN -0.185 nan 8.380 nan 0.000 0.478 480 P HA -0.167 nan 4.420 nan 0.000 0.216 480 P C 1.067 178.376 177.300 0.014 0.000 1.150 480 P CA 1.238 64.340 63.100 0.003 0.000 0.837 480 P CB 0.005 31.682 31.700 -0.038 0.000 0.786 481 S N -1.122 114.585 115.700 0.011 0.000 2.507 481 S HA -0.096 4.374 4.470 0.000 0.000 0.235 481 S C 1.405 176.014 174.600 0.015 0.000 0.988 481 S CA 0.877 59.082 58.200 0.008 0.000 0.944 481 S CB -0.954 62.251 63.200 0.008 0.000 0.762 481 S HN 0.079 nan 8.310 nan 0.000 0.526 482 D N 1.459 121.880 120.400 0.034 0.000 2.340 482 D HA 0.123 4.763 4.640 0.000 0.000 0.220 482 D C 0.525 176.834 176.300 0.016 0.000 1.039 482 D CA 0.255 54.275 54.000 0.033 0.000 0.866 482 D CB 0.143 40.981 40.800 0.063 0.000 0.913 482 D HN 0.518 nan 8.370 nan 0.000 0.523 483 R N 1.450 121.956 120.500 0.010 0.000 2.457 483 R HA 0.322 4.662 4.340 0.000 0.000 0.284 483 R C -2.233 174.026 176.300 -0.068 0.000 1.024 483 R CA -1.521 54.567 56.100 -0.020 0.000 1.025 483 R CB 0.612 30.915 30.300 0.005 0.000 1.063 483 R HN -0.042 nan 8.270 nan 0.000 0.493 484 P HA -0.020 nan 4.420 nan 0.000 0.272 484 P C -0.477 176.715 177.300 -0.180 0.000 1.240 484 P CA -0.330 62.700 63.100 -0.115 0.000 0.791 484 P CB 0.713 32.345 31.700 -0.113 0.000 0.978 485 S N 0.012 115.630 115.700 -0.136 0.000 2.632 485 S HA 0.232 4.702 4.470 0.000 0.000 0.267 485 S C 0.995 175.488 174.600 -0.178 0.000 1.276 485 S CA -0.329 57.785 58.200 -0.142 0.000 0.998 485 S CB -0.098 63.080 63.200 -0.037 0.000 0.953 485 S HN 0.212 nan 8.310 nan 0.000 0.547 486 F N 1.007 120.928 119.950 -0.047 0.000 2.216 486 F HA 0.045 4.572 4.527 0.000 0.000 0.300 486 F C 2.757 178.548 175.800 -0.015 0.000 1.085 486 F CA 1.118 59.065 58.000 -0.090 0.000 1.326 486 F CB -1.215 37.701 39.000 -0.139 0.000 1.027 486 F HN 0.788 nan 8.300 nan 0.000 0.497 487 A N 0.236 123.156 122.820 0.167 0.000 1.873 487 A HA -0.274 4.046 4.320 0.000 0.000 0.218 487 A C 2.152 179.807 177.584 0.118 0.000 1.193 487 A CA 2.169 54.291 52.037 0.141 0.000 0.629 487 A CB -0.940 18.114 19.000 0.090 0.000 0.826 487 A HN 0.436 nan 8.150 nan 0.000 0.447 488 E N -0.455 119.780 120.200 0.058 0.000 2.038 488 E HA -0.200 4.151 4.350 0.000 0.000 0.195 488 E C 1.927 178.552 176.600 0.042 0.000 1.000 488 E CA 1.476 57.892 56.400 0.027 0.000 0.803 488 E CB -0.376 29.315 29.700 -0.015 0.000 0.750 488 E HN 0.699 nan 8.360 nan 0.000 0.448 489 I N 0.474 121.079 120.570 0.059 0.000 2.118 489 I HA -0.332 3.839 4.170 0.000 0.000 0.241 489 I C 2.602 178.887 176.117 0.280 0.000 1.070 489 I CA 1.708 63.089 61.300 0.135 0.000 1.327 489 I CB -0.346 37.715 38.000 0.103 0.000 1.034 489 I HN 0.184 nan 8.210 nan 0.000 0.405 490 H N 0.855 120.028 119.070 0.171 0.000 2.321 490 H HA -0.201 4.355 4.556 0.000 0.000 0.300 490 H C 2.313 177.749 175.328 0.178 0.000 1.087 490 H CA 2.655 58.815 56.048 0.187 0.000 1.319 490 H CB -0.493 29.335 29.762 0.109 0.000 1.379 490 H HN 0.352 nan 8.280 nan 0.000 0.501 491 Q N 0.795 120.612 119.800 0.027 0.000 2.062 491 Q HA -0.206 4.135 4.340 0.000 0.000 0.209 491 Q C 2.748 178.722 176.000 -0.044 0.000 0.996 491 Q CA 2.726 58.506 55.803 -0.039 0.000 0.859 491 Q CB -1.621 27.125 28.738 0.012 0.000 0.920 491 Q HN 0.768 nan 8.270 nan 0.000 0.415 492 A N -0.457 122.342 122.820 -0.035 0.000 1.892 492 A HA -0.030 4.291 4.320 0.000 0.000 0.218 492 A C 2.129 179.632 177.584 -0.135 0.000 1.188 492 A CA 1.816 53.782 52.037 -0.118 0.000 0.631 492 A CB -0.666 18.208 19.000 -0.209 0.000 0.822 492 A HN 0.656 nan 8.150 nan 0.000 0.447 493 F N -0.162 119.790 119.950 0.004 0.000 2.186 493 F HA -0.090 4.437 4.527 0.000 0.000 0.299 493 F C 2.814 178.636 175.800 0.036 0.000 1.090 493 F CA 1.438 59.463 58.000 0.041 0.000 1.307 493 F CB -0.732 38.320 39.000 0.086 0.000 1.019 493 F HN 0.234 nan 8.300 nan 0.000 0.489 494 E N -0.428 119.827 120.200 0.092 0.000 2.051 494 E HA -0.183 4.167 4.350 0.000 0.000 0.192 494 E C 2.307 178.981 176.600 0.124 0.000 0.991 494 E CA 1.693 58.133 56.400 0.067 0.000 0.799 494 E CB -0.901 28.701 29.700 -0.163 0.000 0.748 494 E HN 0.474 nan 8.360 nan 0.000 0.449 495 T N 0.828 115.412 114.554 0.049 0.000 2.597 495 T HA -0.260 4.091 4.350 0.000 0.000 0.267 495 T C 1.995 176.732 174.700 0.062 0.000 1.053 495 T CA 2.274 64.395 62.100 0.035 0.000 1.165 495 T CB -0.444 68.421 68.868 -0.005 0.000 0.863 495 T HN 0.325 nan 8.240 nan 0.000 0.427 496 M N -0.057 119.591 119.600 0.080 0.000 2.279 496 M HA -0.015 4.466 4.480 0.000 0.000 0.264 496 M C 2.026 178.426 176.300 0.167 0.000 1.062 496 M CA 1.373 56.729 55.300 0.094 0.000 1.099 496 M CB -0.422 32.225 32.600 0.078 0.000 1.394 496 M HN 0.221 nan 8.290 nan 0.000 0.426 497 F N 0.972 120.977 119.950 0.091 0.000 2.661 497 F HA 0.014 4.541 4.527 0.000 0.000 0.298 497 F C 1.382 177.211 175.800 0.049 0.000 1.137 497 F CA 0.320 58.378 58.000 0.096 0.000 1.454 497 F CB 0.067 39.162 39.000 0.158 0.000 1.103 497 F HN 0.023 nan 8.300 nan 0.000 0.577 498 Q N 0.000 119.746 119.800 -0.091 0.000 2.315 498 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 498 Q CA 0.000 55.705 55.803 -0.164 0.000 1.022 498 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481