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 2v7a_1_A DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LKEDTMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IIIEFMTYGN LLDYLRECNR DATA SEQUENCE QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT XTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQESSI S 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 0.000 176.335 176.300 0.059 0.000 2.045 233 D CA 0.000 54.038 54.000 0.063 0.000 0.868 233 D CB 0.000 40.854 40.800 0.091 0.000 0.688 234 K N 1.654 122.055 120.400 0.002 0.000 2.360 234 K HA -0.098 4.222 4.320 0.001 0.000 0.201 234 K C 0.589 177.077 176.600 -0.187 0.000 1.046 234 K CA 0.885 57.092 56.287 -0.133 0.000 0.940 234 K CB -0.073 32.269 32.500 -0.262 0.000 0.748 234 K HN 0.490 nan 8.250 nan 0.000 0.465 235 W N 1.828 123.151 121.300 0.039 0.000 2.942 235 W HA 0.193 4.854 4.660 0.001 0.000 0.263 235 W C 0.402 176.954 176.519 0.056 0.000 1.296 235 W CA -0.538 56.838 57.345 0.052 0.000 1.504 235 W CB 0.409 29.887 29.460 0.029 0.000 1.096 235 W HN -0.080 nan 8.180 nan 0.000 0.639 236 E N 1.435 121.764 120.200 0.215 0.000 2.373 236 E HA 0.245 4.596 4.350 0.001 0.000 0.267 236 E C 0.043 176.713 176.600 0.117 0.000 1.032 236 E CA 0.424 56.904 56.400 0.133 0.000 0.889 236 E CB 0.690 30.438 29.700 0.080 0.000 0.984 236 E HN 0.149 nan 8.360 nan 0.000 0.425 237 M N -0.296 119.354 119.600 0.083 0.000 2.683 237 M HA 0.450 4.931 4.480 0.001 0.000 0.274 237 M C -0.611 175.697 176.300 0.014 0.000 1.272 237 M CA -1.102 54.241 55.300 0.072 0.000 0.833 237 M CB 1.573 34.215 32.600 0.070 0.000 1.708 237 M HN -0.048 nan 8.290 nan 0.000 0.463 238 E N 1.004 121.213 120.200 0.014 0.000 2.257 238 E HA 0.223 4.574 4.350 0.001 0.000 0.278 238 E C 0.876 177.450 176.600 -0.044 0.000 1.049 238 E CA 0.066 56.461 56.400 -0.009 0.000 0.876 238 E CB 0.984 30.693 29.700 0.016 0.000 1.035 238 E HN 0.693 nan 8.360 nan 0.000 0.419 239 R N 2.267 122.732 120.500 -0.058 0.000 2.178 239 R HA -0.260 4.080 4.340 0.001 0.000 0.257 239 R C 1.597 177.892 176.300 -0.008 0.000 1.163 239 R CA 2.384 58.452 56.100 -0.053 0.000 0.981 239 R CB -0.433 29.785 30.300 -0.136 0.000 0.878 239 R HN 0.713 nan 8.270 nan 0.000 0.454 240 T N -2.748 111.794 114.554 -0.020 0.000 3.113 240 T HA -0.029 4.322 4.350 0.001 0.000 0.263 240 T C 1.014 175.707 174.700 -0.011 0.000 1.143 240 T CA 1.111 63.206 62.100 -0.010 0.000 1.090 240 T CB -0.050 68.814 68.868 -0.006 0.000 0.922 240 T HN 0.191 nan 8.240 nan 0.000 0.521 241 D N 0.774 121.154 120.400 -0.033 0.000 2.264 241 D HA 0.088 4.729 4.640 0.001 0.000 0.208 241 D C 0.263 176.515 176.300 -0.079 0.000 0.966 241 D CA 0.566 54.547 54.000 -0.032 0.000 0.864 241 D CB -0.014 40.722 40.800 -0.107 0.000 0.933 241 D HN 0.388 nan 8.370 nan 0.000 0.499 242 I N 0.643 121.147 120.570 -0.110 0.000 2.404 242 I HA 0.226 4.397 4.170 0.001 0.000 0.293 242 I C 0.107 176.188 176.117 -0.060 0.000 0.992 242 I CA -0.464 60.771 61.300 -0.109 0.000 1.149 242 I CB 1.578 39.493 38.000 -0.141 0.000 1.315 242 I HN -0.320 nan 8.210 nan 0.000 0.446 243 T N 6.110 120.625 114.554 -0.064 0.000 2.823 243 T HA 0.512 4.862 4.350 0.001 0.000 0.279 243 T C 0.236 174.854 174.700 -0.137 0.000 0.998 243 T CA -0.742 61.306 62.100 -0.087 0.000 0.994 243 T CB 1.545 70.374 68.868 -0.065 0.000 0.960 243 T HN 0.204 nan 8.240 nan 0.000 0.448 244 M N 2.895 122.380 119.600 -0.192 0.000 2.217 244 M HA 0.338 4.819 4.480 0.001 0.000 0.354 244 M C 1.098 177.286 176.300 -0.187 0.000 1.225 244 M CA -0.130 55.027 55.300 -0.239 0.000 1.137 244 M CB 0.549 32.883 32.600 -0.443 0.000 1.576 244 M HN 0.642 nan 8.290 nan 0.000 0.461 245 K N 1.329 121.612 120.400 -0.196 0.000 2.273 245 K HA 0.166 4.487 4.320 0.001 0.000 0.206 245 K C -0.117 176.173 176.600 -0.517 0.000 1.072 245 K CA 0.474 56.521 56.287 -0.400 0.000 0.953 245 K CB 0.588 32.803 32.500 -0.476 0.000 1.043 245 K HN 0.593 nan 8.250 nan 0.000 0.477 246 H N 0.586 119.714 119.070 0.097 0.000 3.012 246 H HA 0.266 4.822 4.556 0.001 0.000 0.367 246 H C -1.039 174.390 175.328 0.169 0.000 1.211 246 H CA -0.791 55.326 56.048 0.115 0.000 1.139 246 H CB 1.349 31.141 29.762 0.050 0.000 1.838 246 H HN -0.104 nan 8.280 nan 0.000 0.550 247 K N 1.673 122.197 120.400 0.207 0.000 2.401 247 K HA 0.167 4.487 4.320 0.001 0.000 0.278 247 K C 0.867 177.448 176.600 -0.031 0.000 1.018 247 K CA -0.133 56.089 56.287 -0.108 0.000 0.981 247 K CB 1.217 33.629 32.500 -0.148 0.000 0.933 247 K HN 0.377 nan 8.250 nan 0.000 0.477 248 L N 1.573 122.745 121.223 -0.085 0.000 2.470 248 L HA 0.136 4.477 4.340 0.001 0.000 0.219 248 L C 0.996 177.850 176.870 -0.027 0.000 1.071 248 L CA 0.362 55.205 54.840 0.006 0.000 0.850 248 L CB 0.033 42.136 42.059 0.073 0.000 1.040 248 L HN 1.086 nan 8.230 nan 0.000 0.475 249 G N -0.442 108.310 108.800 -0.080 0.000 2.760 249 G HA2 0.055 4.015 3.960 0.001 0.000 0.246 249 G HA3 0.055 4.015 3.960 0.001 0.000 0.246 249 G C 0.633 175.503 174.900 -0.051 0.000 1.359 249 G CA -0.411 44.650 45.100 -0.064 0.000 0.861 249 G HN 0.646 nan 8.290 nan 0.000 0.541 250 G N -1.808 106.964 108.800 -0.047 0.000 2.179 250 G HA2 0.255 4.215 3.960 0.001 0.000 0.260 250 G HA3 0.255 4.215 3.960 0.001 0.000 0.260 250 G C 1.613 176.479 174.900 -0.057 0.000 0.977 250 G CA 1.221 46.294 45.100 -0.047 0.000 0.641 250 G HN 2.493 nan 8.290 nan 0.000 0.533 251 G N -1.091 107.675 108.800 -0.056 0.000 2.539 251 G HA2 0.511 4.472 3.960 0.001 0.000 0.258 251 G HA3 0.511 4.472 3.960 0.001 0.000 0.258 251 G C 0.438 175.281 174.900 -0.095 0.000 1.202 251 G CA 0.777 45.847 45.100 -0.050 0.000 0.851 251 G HN 0.422 nan 8.290 nan 0.000 0.556 252 Q N -0.329 119.378 119.800 -0.155 0.000 2.514 252 Q HA 0.072 4.413 4.340 0.001 0.000 0.208 252 Q C 1.299 177.110 176.000 -0.314 0.000 0.938 252 Q CA 0.284 55.884 55.803 -0.338 0.000 0.892 252 Q CB 0.258 28.620 28.738 -0.625 0.000 1.050 252 Q HN 0.659 nan 8.270 nan 0.000 0.595 253 Y N -0.542 119.818 120.300 0.101 0.000 2.482 253 Y HA 0.421 4.972 4.550 0.001 0.000 0.270 253 Y C 0.764 176.677 175.900 0.022 0.000 1.152 253 Y CA 0.521 58.668 58.100 0.079 0.000 1.292 253 Y CB 1.194 39.752 38.460 0.164 0.000 1.070 253 Y HN 0.183 nan 8.280 nan 0.000 0.528 254 G N -0.654 108.230 108.800 0.141 0.000 2.328 254 G HA2 0.271 4.232 3.960 0.001 0.000 0.295 254 G HA3 0.271 4.232 3.960 0.001 0.000 0.295 254 G C -1.763 173.169 174.900 0.054 0.000 1.413 254 G CA -1.131 44.020 45.100 0.086 0.000 0.817 254 G HN -0.148 nan 8.290 nan 0.000 0.546 255 E N -0.935 119.272 120.200 0.012 0.000 2.404 255 E HA 0.458 4.808 4.350 0.001 0.000 0.261 255 E C -0.178 176.342 176.600 -0.135 0.000 1.074 255 E CA -0.028 56.286 56.400 -0.145 0.000 0.917 255 E CB 1.294 30.802 29.700 -0.320 0.000 0.965 255 E HN 0.475 nan 8.360 nan 0.000 0.433 256 V N 4.973 124.749 119.914 -0.230 0.000 2.409 256 V HA 0.322 4.443 4.120 0.001 0.000 0.291 256 V C -0.967 175.013 176.094 -0.191 0.000 1.020 256 V CA -0.615 61.631 62.300 -0.090 0.000 0.848 256 V CB 0.571 32.388 31.823 -0.010 0.000 0.990 256 V HN 0.596 nan 8.190 nan 0.000 0.430 257 Y N 1.677 121.987 120.300 0.017 0.000 2.446 257 Y HA 0.441 4.992 4.550 0.001 0.000 0.338 257 Y C 0.500 176.410 175.900 0.016 0.000 1.055 257 Y CA -0.705 57.395 58.100 0.001 0.000 1.101 257 Y CB 1.627 40.044 38.460 -0.073 0.000 1.221 257 Y HN 0.609 nan 8.280 nan 0.000 0.460 258 E N 1.529 121.836 120.200 0.178 0.000 2.223 258 E HA 0.480 4.831 4.350 0.001 0.000 0.282 258 E C -0.339 176.226 176.600 -0.059 0.000 1.046 258 E CA -0.184 56.216 56.400 -0.000 0.000 0.857 258 E CB 0.481 30.134 29.700 -0.079 0.000 1.055 258 E HN 0.884 nan 8.360 nan 0.000 0.409 259 G N 1.974 110.715 108.800 -0.100 0.000 3.015 259 G HA2 0.550 4.510 3.960 0.001 0.000 0.281 259 G HA3 0.550 4.510 3.960 0.001 0.000 0.281 259 G C -1.326 173.520 174.900 -0.090 0.000 1.386 259 G CA -0.505 44.529 45.100 -0.110 0.000 0.959 259 G HN 0.407 nan 8.290 nan 0.000 0.522 260 V N 0.304 120.191 119.914 -0.044 0.000 2.482 260 V HA 0.300 4.421 4.120 0.001 0.000 0.295 260 V C -1.071 175.105 176.094 0.137 0.000 1.026 260 V CA -0.833 61.489 62.300 0.037 0.000 0.856 260 V CB 1.867 33.693 31.823 0.005 0.000 1.001 260 V HN 0.711 nan 8.190 nan 0.000 0.424 261 W N 5.626 126.952 121.300 0.043 0.000 2.666 261 W HA 0.255 4.916 4.660 0.001 0.000 0.365 261 W C 1.090 177.648 176.519 0.065 0.000 1.224 261 W CA -0.682 56.721 57.345 0.097 0.000 1.515 261 W CB 0.316 29.895 29.460 0.200 0.000 1.562 261 W HN 0.723 nan 8.180 nan 0.000 0.455 262 K N 3.249 123.861 120.400 0.353 0.000 2.063 262 K HA -0.258 4.063 4.320 0.001 0.000 0.208 262 K C 2.027 178.675 176.600 0.080 0.000 1.048 262 K CA 2.226 58.610 56.287 0.161 0.000 0.928 262 K CB 0.009 32.561 32.500 0.087 0.000 0.713 262 K HN 0.392 nan 8.250 nan 0.000 0.442 263 K N -0.070 120.355 120.400 0.041 0.000 2.283 263 K HA -0.140 4.181 4.320 0.001 0.000 0.202 263 K C 0.971 177.291 176.600 -0.468 0.000 1.048 263 K CA 1.406 57.533 56.287 -0.267 0.000 0.948 263 K CB -0.043 32.224 32.500 -0.388 0.000 0.742 263 K HN 0.228 nan 8.250 nan 0.000 0.458 264 Y N 0.279 120.514 120.300 -0.107 0.000 2.467 264 Y HA 0.255 4.806 4.550 0.001 0.000 0.250 264 Y C 0.478 176.340 175.900 -0.063 0.000 1.155 264 Y CA -0.342 57.658 58.100 -0.166 0.000 1.249 264 Y CB 0.978 39.219 38.460 -0.365 0.000 1.146 264 Y HN -0.015 nan 8.280 nan 0.000 0.524 265 S N 0.966 116.723 115.700 0.095 0.000 3.521 265 S HA -0.203 4.268 4.470 0.001 0.000 0.328 265 S C -0.343 174.315 174.600 0.096 0.000 1.165 265 S CA 0.301 58.548 58.200 0.079 0.000 0.941 265 S CB -1.395 61.831 63.200 0.045 0.000 0.951 265 S HN 0.350 nan 8.310 nan 0.000 0.539 266 L N 2.466 123.782 121.223 0.154 0.000 2.287 266 L HA 0.518 4.859 4.340 0.001 0.000 0.287 266 L C 0.422 177.374 176.870 0.137 0.000 1.022 266 L CA 0.144 55.069 54.840 0.142 0.000 0.814 266 L CB 1.248 43.397 42.059 0.150 0.000 1.217 266 L HN 0.112 nan 8.230 nan 0.000 0.420 267 T N 4.894 119.481 114.554 0.055 0.000 2.928 267 T HA 0.442 4.793 4.350 0.001 0.000 0.305 267 T C -0.056 174.683 174.700 0.065 0.000 1.035 267 T CA 0.278 62.353 62.100 -0.043 0.000 1.145 267 T CB 0.337 69.073 68.868 -0.219 0.000 0.963 267 T HN 0.603 nan 8.240 nan 0.000 0.545 268 V N -0.363 119.577 119.914 0.044 0.000 3.130 268 V HA 0.990 5.111 4.120 0.001 0.000 0.310 268 V C -0.480 175.715 176.094 0.168 0.000 1.158 268 V CA -1.662 60.743 62.300 0.175 0.000 1.029 268 V CB 1.765 33.710 31.823 0.203 0.000 1.057 268 V HN 0.995 nan 8.190 nan 0.000 0.436 269 A N 1.266 124.240 122.820 0.257 0.000 2.312 269 A HA 0.880 5.200 4.320 0.001 0.000 0.326 269 A C -0.610 177.054 177.584 0.134 0.000 1.172 269 A CA -0.670 51.510 52.037 0.238 0.000 0.821 269 A CB 1.441 20.602 19.000 0.269 0.000 1.166 269 A HN 1.533 nan 8.150 nan 0.000 0.493 270 V N 3.194 123.171 119.914 0.105 0.000 2.409 270 V HA 0.284 4.405 4.120 0.001 0.000 0.290 270 V C -0.268 175.891 176.094 0.109 0.000 1.017 270 V CA -0.689 61.633 62.300 0.037 0.000 0.841 270 V CB 1.245 32.978 31.823 -0.149 0.000 1.003 270 V HN 0.885 nan 8.190 nan 0.000 0.426 271 K N 3.216 123.713 120.400 0.162 0.000 2.227 271 K HA 0.603 4.924 4.320 0.001 0.000 0.280 271 K C 0.278 177.163 176.600 0.475 0.000 1.041 271 K CA -0.319 56.133 56.287 0.275 0.000 0.905 271 K CB 1.572 34.213 32.500 0.235 0.000 1.068 271 K HN 0.838 nan 8.250 nan 0.000 0.470 272 T N -0.109 114.694 114.554 0.414 0.000 2.940 272 T HA 0.508 4.859 4.350 0.001 0.000 0.288 272 T C -0.705 174.038 174.700 0.072 0.000 1.033 272 T CA -1.049 61.264 62.100 0.356 0.000 1.033 272 T CB 1.165 70.223 68.868 0.317 0.000 1.079 272 T HN 0.301 nan 8.240 nan 0.000 0.496 273 L N 1.686 122.751 121.223 -0.263 0.000 2.305 273 L HA 0.480 4.821 4.340 0.001 0.000 0.284 273 L C 0.008 176.748 176.870 -0.216 0.000 1.013 273 L CA -0.589 53.939 54.840 -0.520 0.000 0.819 273 L CB 1.031 42.469 42.059 -1.034 0.000 1.227 273 L HN 0.672 nan 8.230 nan 0.000 0.417 274 K N 4.449 124.781 120.400 -0.114 0.000 2.402 274 K HA -0.071 4.250 4.320 0.001 0.000 0.279 274 K C 0.990 177.512 176.600 -0.131 0.000 1.082 274 K CA 0.313 56.556 56.287 -0.073 0.000 1.080 274 K CB 0.377 32.863 32.500 -0.023 0.000 0.899 274 K HN 0.724 nan 8.250 nan 0.000 0.469 275 E N 2.823 122.936 120.200 -0.146 0.000 2.236 275 E HA -0.260 4.091 4.350 0.001 0.000 0.205 275 E C 0.330 176.843 176.600 -0.145 0.000 1.028 275 E CA 1.671 57.960 56.400 -0.186 0.000 0.827 275 E CB 0.200 29.810 29.700 -0.151 0.000 0.735 275 E HN 0.585 nan 8.360 nan 0.000 0.470 276 D N 0.406 120.749 120.400 -0.095 0.000 2.370 276 D HA -0.026 4.615 4.640 0.001 0.000 0.230 276 D C 0.487 176.755 176.300 -0.052 0.000 1.143 276 D CA 0.146 54.106 54.000 -0.066 0.000 0.834 276 D CB -0.033 40.741 40.800 -0.044 0.000 0.944 276 D HN 0.044 nan 8.370 nan 0.000 0.504 277 T N -3.132 111.382 114.554 -0.067 0.000 2.945 277 T HA 0.473 4.824 4.350 0.001 0.000 0.286 277 T C 0.449 175.111 174.700 -0.063 0.000 1.025 277 T CA -0.866 61.206 62.100 -0.046 0.000 1.039 277 T CB 2.214 71.065 68.868 -0.029 0.000 1.068 277 T HN -0.160 nan 8.240 nan 0.000 0.497 278 M N 0.640 120.214 119.600 -0.044 0.000 2.475 278 M HA 0.339 4.819 4.480 0.001 0.000 0.261 278 M C 0.803 177.069 176.300 -0.058 0.000 1.177 278 M CA 0.237 55.510 55.300 -0.044 0.000 0.979 278 M CB -0.345 32.239 32.600 -0.027 0.000 1.482 278 M HN 0.774 nan 8.290 nan 0.000 0.484 279 E N -1.163 118.979 120.200 -0.097 0.000 2.359 279 E HA 0.037 4.388 4.350 0.001 0.000 0.187 279 E C 1.455 177.919 176.600 -0.228 0.000 1.081 279 E CA -0.210 56.065 56.400 -0.207 0.000 0.929 279 E CB 0.128 29.631 29.700 -0.329 0.000 1.086 279 E HN 0.246 nan 8.360 nan 0.000 0.462 280 V N 1.203 121.064 119.914 -0.089 0.000 2.332 280 V HA -0.325 3.796 4.120 0.001 0.000 0.248 280 V C 2.019 178.168 176.094 0.091 0.000 1.055 280 V CA 1.969 64.292 62.300 0.038 0.000 1.038 280 V CB -0.358 31.517 31.823 0.086 0.000 0.651 280 V HN 0.382 nan 8.190 nan 0.000 0.450 281 E N 0.060 120.274 120.200 0.024 0.000 2.038 281 E HA -0.276 4.074 4.350 0.001 0.000 0.195 281 E C 2.203 178.809 176.600 0.009 0.000 1.000 281 E CA 1.761 58.176 56.400 0.024 0.000 0.803 281 E CB -0.198 29.506 29.700 0.007 0.000 0.750 281 E HN 0.700 nan 8.360 nan 0.000 0.448 282 E N 0.506 120.675 120.200 -0.052 0.000 2.047 282 E HA -0.153 4.197 4.350 0.001 0.000 0.191 282 E C 1.753 178.338 176.600 -0.024 0.000 0.987 282 E CA 0.739 57.108 56.400 -0.052 0.000 0.799 282 E CB -0.308 29.336 29.700 -0.093 0.000 0.752 282 E HN 0.164 nan 8.360 nan 0.000 0.449 283 F N 0.812 120.610 119.950 -0.253 0.000 2.087 283 F HA -0.246 4.281 4.527 0.001 0.000 0.299 283 F C 1.731 177.530 175.800 -0.003 0.000 1.100 283 F CA 1.181 59.133 58.000 -0.080 0.000 1.226 283 F CB -0.017 38.937 39.000 -0.076 0.000 0.983 283 F HN 0.019 nan 8.300 nan 0.000 0.479 284 L N -0.004 121.307 121.223 0.146 0.000 2.291 284 L HA -0.124 4.217 4.340 0.001 0.000 0.214 284 L C 2.159 178.998 176.870 -0.053 0.000 1.120 284 L CA 1.405 56.258 54.840 0.022 0.000 0.799 284 L CB -1.135 40.943 42.059 0.033 0.000 0.925 284 L HN 0.006 nan 8.230 nan 0.000 0.446 285 K N 0.019 120.400 120.400 -0.031 0.000 2.057 285 K HA -0.175 4.146 4.320 0.001 0.000 0.206 285 K C 2.093 178.662 176.600 -0.051 0.000 1.050 285 K CA 1.194 57.464 56.287 -0.028 0.000 0.935 285 K CB -0.094 32.406 32.500 -0.001 0.000 0.715 285 K HN 0.354 nan 8.250 nan 0.000 0.439 286 E N -0.483 119.672 120.200 -0.075 0.000 2.058 286 E HA -0.237 4.114 4.350 0.001 0.000 0.194 286 E C 1.717 178.235 176.600 -0.136 0.000 0.997 286 E CA 1.381 57.730 56.400 -0.085 0.000 0.801 286 E CB -0.173 29.444 29.700 -0.138 0.000 0.746 286 E HN 0.335 nan 8.360 nan 0.000 0.450 287 A N 1.010 123.711 122.820 -0.198 0.000 1.898 287 A HA -0.057 4.264 4.320 0.001 0.000 0.216 287 A C 2.389 179.837 177.584 -0.226 0.000 1.181 287 A CA 1.739 53.641 52.037 -0.224 0.000 0.620 287 A CB -0.741 18.134 19.000 -0.209 0.000 0.819 287 A HN 0.429 nan 8.150 nan 0.000 0.442 288 A N -0.754 121.973 122.820 -0.154 0.000 1.933 288 A HA 0.012 4.333 4.320 0.001 0.000 0.218 288 A C 2.229 179.740 177.584 -0.122 0.000 1.175 288 A CA 1.707 53.669 52.037 -0.125 0.000 0.628 288 A CB -0.839 18.124 19.000 -0.061 0.000 0.814 288 A HN 0.363 nan 8.150 nan 0.000 0.444 289 V N -0.090 119.766 119.914 -0.097 0.000 2.427 289 V HA -0.264 3.857 4.120 0.001 0.000 0.248 289 V C 2.570 178.513 176.094 -0.252 0.000 1.051 289 V CA 2.148 64.406 62.300 -0.069 0.000 1.048 289 V CB -0.530 31.297 31.823 0.007 0.000 0.666 289 V HN 0.596 nan 8.190 nan 0.000 0.456 290 M N -0.995 118.410 119.600 -0.325 0.000 2.374 290 M HA -0.150 4.330 4.480 0.001 0.000 0.264 290 M C 2.030 178.019 176.300 -0.518 0.000 1.067 290 M CA 1.440 56.471 55.300 -0.448 0.000 1.103 290 M CB -0.383 32.000 32.600 -0.360 0.000 1.402 290 M HN 0.212 nan 8.290 nan 0.000 0.444 291 K N 0.103 120.174 120.400 -0.549 0.000 2.283 291 K HA -0.096 4.225 4.320 0.001 0.000 0.202 291 K C 1.426 177.931 176.600 -0.159 0.000 1.048 291 K CA 0.734 56.672 56.287 -0.582 0.000 0.948 291 K CB 0.108 32.310 32.500 -0.497 0.000 0.742 291 K HN 0.229 nan 8.250 nan 0.000 0.458 292 E N 0.399 120.506 120.200 -0.155 0.000 2.481 292 E HA 0.108 4.459 4.350 0.001 0.000 0.198 292 E C 0.418 176.936 176.600 -0.136 0.000 1.027 292 E CA 0.159 56.533 56.400 -0.043 0.000 0.900 292 E CB 0.397 30.152 29.700 0.091 0.000 0.993 292 E HN 0.385 nan 8.360 nan 0.000 0.482 293 I N -2.267 118.154 120.570 -0.249 0.000 2.785 293 I HA 0.598 4.768 4.170 0.001 0.000 0.302 293 I C -0.599 175.442 176.117 -0.127 0.000 1.069 293 I CA -1.114 60.054 61.300 -0.220 0.000 1.045 293 I CB 2.347 40.048 38.000 -0.499 0.000 1.236 293 I HN -0.311 nan 8.210 nan 0.000 0.429 294 K N 3.623 123.974 120.400 -0.082 0.000 2.582 294 K HA 0.423 4.743 4.320 0.001 0.000 0.259 294 K C -1.956 174.393 176.600 -0.418 0.000 0.973 294 K CA -0.558 55.626 56.287 -0.173 0.000 0.880 294 K CB 1.211 33.684 32.500 -0.045 0.000 1.310 294 K HN 0.954 nan 8.250 nan 0.000 0.443 295 H N 4.193 122.977 119.070 -0.476 0.000 3.121 295 H HA 0.187 4.743 4.556 0.001 0.000 0.337 295 H C -2.584 172.573 175.328 -0.286 0.000 1.198 295 H CA -1.184 54.535 56.048 -0.549 0.000 1.274 295 H CB 2.286 31.531 29.762 -0.862 0.000 1.954 295 H HN 0.355 nan 8.280 nan 0.000 0.531 296 P HA -0.064 nan 4.420 nan 0.000 0.220 296 P C -0.024 177.249 177.300 -0.046 0.000 1.144 296 P CA 1.411 64.372 63.100 -0.233 0.000 0.800 296 P CB 0.237 31.758 31.700 -0.298 0.000 0.772 297 N N -1.492 117.318 118.700 0.182 0.000 2.275 297 N HA 0.207 4.948 4.740 0.001 0.000 0.236 297 N C -0.542 175.012 175.510 0.074 0.000 1.154 297 N CA -0.089 53.028 53.050 0.113 0.000 0.866 297 N CB 0.198 38.736 38.487 0.085 0.000 1.093 297 N HN 0.064 nan 8.380 nan 0.000 0.515 298 L N 0.738 122.016 121.223 0.090 0.000 2.325 298 L HA 0.449 4.789 4.340 0.001 0.000 0.281 298 L C -0.047 176.910 176.870 0.145 0.000 1.004 298 L CA -1.069 53.862 54.840 0.152 0.000 0.823 298 L CB 1.957 44.062 42.059 0.077 0.000 1.236 298 L HN -0.094 nan 8.230 nan 0.000 0.415 299 V N 3.184 123.224 119.914 0.211 0.000 2.720 299 V HA -0.090 4.031 4.120 0.001 0.000 0.307 299 V C 0.210 176.387 176.094 0.138 0.000 1.071 299 V CA 0.321 62.704 62.300 0.138 0.000 1.199 299 V CB 1.385 33.265 31.823 0.094 0.000 0.900 299 V HN 0.854 nan 8.190 nan 0.000 0.494 300 Q N 5.025 124.870 119.800 0.075 0.000 2.278 300 Q HA 0.408 4.749 4.340 0.001 0.000 0.257 300 Q C -0.784 175.252 176.000 0.060 0.000 0.928 300 Q CA -0.384 55.447 55.803 0.047 0.000 0.932 300 Q CB 1.453 30.220 28.738 0.049 0.000 1.221 300 Q HN 0.753 nan 8.270 nan 0.000 0.434 301 L N 4.929 126.144 121.223 -0.012 0.000 2.453 301 L HA 0.109 4.450 4.340 0.001 0.000 0.272 301 L C -0.367 176.621 176.870 0.197 0.000 1.182 301 L CA 0.895 55.713 54.840 -0.037 0.000 0.858 301 L CB 0.351 42.180 42.059 -0.383 0.000 1.120 301 L HN 1.001 nan 8.230 nan 0.000 0.474 302 L N 3.972 125.365 121.223 0.284 0.000 2.547 302 L HA 0.526 4.867 4.340 0.001 0.000 0.218 302 L C 0.917 178.156 176.870 0.615 0.000 1.048 302 L CA 0.386 55.505 54.840 0.465 0.000 0.859 302 L CB 0.089 42.420 42.059 0.454 0.000 1.128 302 L HN 0.826 nan 8.230 nan 0.000 0.483 303 G N -0.273 108.792 108.800 0.442 0.000 2.349 303 G HA2 0.459 4.420 3.960 0.001 0.000 0.294 303 G HA3 0.459 4.420 3.960 0.001 0.000 0.294 303 G C -1.914 173.111 174.900 0.207 0.000 1.380 303 G CA 0.061 45.416 45.100 0.425 0.000 0.811 303 G HN -0.108 nan 8.290 nan 0.000 0.519 304 V N -3.714 116.308 119.914 0.180 0.000 3.078 304 V HA 0.826 4.947 4.120 0.001 0.000 0.311 304 V C -0.591 175.550 176.094 0.077 0.000 1.138 304 V CA -1.134 61.230 62.300 0.107 0.000 1.007 304 V CB 1.538 33.388 31.823 0.045 0.000 1.045 304 V HN 1.223 nan 8.190 nan 0.000 0.432 305 C N 2.499 121.843 119.300 0.074 0.000 2.386 305 C HA 0.755 5.215 4.460 0.001 0.000 0.318 305 C C 0.820 175.780 174.990 -0.049 0.000 1.128 305 C CA 0.335 59.349 59.018 -0.006 0.000 1.438 305 C CB -0.039 27.645 27.740 -0.094 0.000 1.987 305 C HN 1.131 nan 8.230 nan 0.000 0.426 306 T N -1.352 113.118 114.554 -0.140 0.000 3.672 306 T HA 0.200 4.550 4.350 0.001 0.000 0.296 306 T C 0.702 175.256 174.700 -0.244 0.000 0.979 306 T CA -0.412 61.414 62.100 -0.457 0.000 1.013 306 T CB -0.122 68.390 68.868 -0.592 0.000 1.184 306 T HN 0.514 nan 8.240 nan 0.000 0.477 307 R N 1.872 122.361 120.500 -0.019 0.000 2.362 307 R HA 0.307 4.648 4.340 0.001 0.000 0.227 307 R C 0.350 176.743 176.300 0.154 0.000 0.905 307 R CA 0.202 56.331 56.100 0.047 0.000 1.067 307 R CB -0.061 30.251 30.300 0.021 0.000 1.078 307 R HN 0.809 nan 8.270 nan 0.000 0.516 308 E N -0.538 119.855 120.200 0.321 0.000 2.365 308 E HA 0.121 4.472 4.350 0.001 0.000 0.280 308 E C -3.255 173.422 176.600 0.129 0.000 1.188 308 E CA -1.360 55.186 56.400 0.244 0.000 0.931 308 E CB 0.552 30.291 29.700 0.065 0.000 1.201 308 E HN -0.243 nan 8.360 nan 0.000 0.423 309 P HA 0.236 nan 4.420 nan 0.000 0.271 309 P C -2.241 174.951 177.300 -0.179 0.000 1.238 309 P CA -0.741 62.173 63.100 -0.310 0.000 0.794 309 P CB -0.811 30.693 31.700 -0.326 0.000 0.959 310 P HA 0.163 nan 4.420 nan 0.000 0.276 310 P C -0.196 177.055 177.300 -0.083 0.000 1.230 310 P CA 0.126 63.131 63.100 -0.158 0.000 0.776 310 P CB 0.286 31.995 31.700 0.014 0.000 0.888 311 F N 1.938 121.828 119.950 -0.099 0.000 2.518 311 F HA 0.176 4.704 4.527 0.001 0.000 0.359 311 F C 0.831 176.825 175.800 0.324 0.000 1.118 311 F CA -0.220 57.784 58.000 0.007 0.000 1.287 311 F CB 0.433 39.448 39.000 0.025 0.000 1.132 311 F HN 0.244 nan 8.300 nan 0.000 0.587 312 Y N 3.176 123.699 120.300 0.372 0.000 2.425 312 Y HA 0.536 5.087 4.550 0.001 0.000 0.344 312 Y C -0.247 175.805 175.900 0.253 0.000 0.969 312 Y CA -1.316 56.961 58.100 0.295 0.000 1.052 312 Y CB 2.327 40.867 38.460 0.134 0.000 1.215 312 Y HN 0.257 nan 8.280 nan 0.000 0.451 313 I N 4.858 125.656 120.570 0.380 0.000 2.406 313 I HA 0.344 4.515 4.170 0.001 0.000 0.290 313 I C -0.954 175.233 176.117 0.117 0.000 0.999 313 I CA -0.688 60.694 61.300 0.138 0.000 1.124 313 I CB 1.719 39.681 38.000 -0.064 0.000 1.289 313 I HN 0.401 nan 8.210 nan 0.000 0.441 314 I N 7.484 128.111 120.570 0.096 0.000 2.354 314 I HA 0.487 4.658 4.170 0.001 0.000 0.292 314 I C -0.268 175.924 176.117 0.125 0.000 0.989 314 I CA -0.077 61.280 61.300 0.095 0.000 1.188 314 I CB 1.234 39.265 38.000 0.051 0.000 1.342 314 I HN 0.330 nan 8.210 nan 0.000 0.457 315 I N 4.783 125.435 120.570 0.137 0.000 2.769 315 I HA 0.278 4.449 4.170 0.001 0.000 0.298 315 I C -0.185 176.035 176.117 0.172 0.000 1.128 315 I CA -0.988 60.394 61.300 0.136 0.000 1.031 315 I CB 2.212 40.273 38.000 0.100 0.000 1.235 315 I HN 0.648 nan 8.210 nan 0.000 0.423 316 E N 3.696 123.990 120.200 0.157 0.000 2.534 316 E HA -0.065 4.286 4.350 0.001 0.000 0.264 316 E C -1.136 175.577 176.600 0.190 0.000 0.981 316 E CA -0.026 56.472 56.400 0.165 0.000 0.948 316 E CB 0.661 30.425 29.700 0.108 0.000 0.934 316 E HN 0.367 nan 8.360 nan 0.000 0.459 317 F N 3.988 123.975 119.950 0.062 0.000 2.420 317 F HA 0.225 4.752 4.527 0.001 0.000 0.352 317 F C -0.412 175.408 175.800 0.033 0.000 1.108 317 F CA -0.870 57.159 58.000 0.048 0.000 1.162 317 F CB 0.808 39.839 39.000 0.052 0.000 1.118 317 F HN 0.395 nan 8.300 nan 0.000 0.510 318 M N 6.312 125.580 119.600 -0.555 0.000 2.101 318 M HA 0.164 4.644 4.480 0.001 0.000 0.340 318 M C 1.166 176.996 176.300 -0.783 0.000 1.057 318 M CA -0.328 54.695 55.300 -0.463 0.000 0.984 318 M CB 1.007 33.454 32.600 -0.255 0.000 1.560 318 M HN 0.734 nan 8.290 nan 0.000 0.435 319 T N -0.797 113.437 114.554 -0.533 0.000 2.951 319 T HA -0.084 4.267 4.350 0.001 0.000 0.268 319 T C 1.192 175.638 174.700 -0.423 0.000 1.073 319 T CA 1.245 63.037 62.100 -0.512 0.000 1.134 319 T CB -0.299 68.411 68.868 -0.263 0.000 0.884 319 T HN 0.587 nan 8.240 nan 0.000 0.479 320 Y N 2.049 122.234 120.300 -0.191 0.000 2.466 320 Y HA 0.427 4.977 4.550 0.001 0.000 0.272 320 Y C 1.981 177.842 175.900 -0.065 0.000 1.169 320 Y CA -0.128 57.928 58.100 -0.073 0.000 1.285 320 Y CB -0.292 38.133 38.460 -0.059 0.000 1.078 320 Y HN 0.580 nan 8.280 nan 0.000 0.523 321 G N 1.426 110.197 108.800 -0.048 0.000 2.569 321 G HA2 -0.388 3.573 3.960 0.001 0.000 0.259 321 G HA3 -0.388 3.573 3.960 0.001 0.000 0.259 321 G C -0.243 174.649 174.900 -0.014 0.000 1.263 321 G CA -0.173 44.904 45.100 -0.038 0.000 0.928 321 G HN 0.632 nan 8.290 nan 0.000 0.572 322 N N -0.068 118.639 118.700 0.011 0.000 2.508 322 N HA 0.393 5.133 4.740 0.001 0.000 0.264 322 N C 1.308 176.844 175.510 0.044 0.000 1.216 322 N CA 0.170 53.220 53.050 -0.001 0.000 0.943 322 N CB 1.091 39.574 38.487 -0.008 0.000 1.113 322 N HN 0.967 nan 8.380 nan 0.000 0.447 323 L N 2.022 123.248 121.223 0.005 0.000 2.083 323 L HA -0.005 4.336 4.340 0.001 0.000 0.209 323 L C 1.738 178.678 176.870 0.117 0.000 1.083 323 L CA 1.299 56.164 54.840 0.041 0.000 0.752 323 L CB -0.982 41.059 42.059 -0.030 0.000 0.899 323 L HN 0.833 nan 8.230 nan 0.000 0.433 324 L N -0.367 120.905 121.223 0.083 0.000 1.989 324 L HA -0.242 4.099 4.340 0.001 0.000 0.211 324 L C 2.113 179.051 176.870 0.113 0.000 1.071 324 L CA 2.140 57.040 54.840 0.100 0.000 0.749 324 L CB -0.992 41.121 42.059 0.089 0.000 0.890 324 L HN 0.334 nan 8.230 nan 0.000 0.431 325 D N -1.838 118.627 120.400 0.110 0.000 2.178 325 D HA -0.232 4.409 4.640 0.001 0.000 0.202 325 D C 2.016 178.395 176.300 0.132 0.000 0.974 325 D CA 1.331 55.395 54.000 0.105 0.000 0.841 325 D CB -0.224 40.631 40.800 0.092 0.000 0.953 325 D HN 0.474 nan 8.370 nan 0.000 0.478 326 Y N 1.562 121.890 120.300 0.047 0.000 2.165 326 Y HA -0.187 4.364 4.550 0.001 0.000 0.286 326 Y C 2.211 178.146 175.900 0.057 0.000 1.155 326 Y CA 1.309 59.438 58.100 0.049 0.000 1.164 326 Y CB -0.313 38.161 38.460 0.023 0.000 0.978 326 Y HN -0.101 nan 8.280 nan 0.000 0.513 327 L N -0.401 120.902 121.223 0.133 0.000 2.093 327 L HA -0.180 4.161 4.340 0.001 0.000 0.208 327 L C 2.495 179.421 176.870 0.093 0.000 1.085 327 L CA 1.353 56.257 54.840 0.106 0.000 0.755 327 L CB -0.492 41.629 42.059 0.104 0.000 0.904 327 L HN 0.070 nan 8.230 nan 0.000 0.435 328 R N 0.075 120.614 120.500 0.065 0.000 2.120 328 R HA -0.142 4.198 4.340 0.001 0.000 0.234 328 R C 1.647 177.938 176.300 -0.015 0.000 1.123 328 R CA 1.219 57.343 56.100 0.040 0.000 0.975 328 R CB -0.163 30.167 30.300 0.050 0.000 0.866 328 R HN 0.459 nan 8.270 nan 0.000 0.446 329 E N -0.166 120.004 120.200 -0.049 0.000 2.476 329 E HA 0.011 4.362 4.350 0.001 0.000 0.199 329 E C 0.655 177.176 176.600 -0.133 0.000 1.021 329 E CA -0.176 56.182 56.400 -0.071 0.000 0.907 329 E CB 0.446 30.125 29.700 -0.035 0.000 0.974 329 E HN 0.348 nan 8.360 nan 0.000 0.489 330 C N 0.759 119.932 119.300 -0.211 0.000 2.553 330 C HA 0.335 4.796 4.460 0.001 0.000 0.345 330 C C 0.529 175.417 174.990 -0.170 0.000 1.369 330 C CA -1.250 57.605 59.018 -0.271 0.000 2.447 330 C CB 0.232 27.736 27.740 -0.393 0.000 2.358 330 C HN 0.148 nan 8.230 nan 0.000 0.676 331 N N 0.493 119.114 118.700 -0.133 0.000 2.439 331 N HA 0.275 5.015 4.740 0.001 0.000 0.249 331 N C 0.896 176.341 175.510 -0.107 0.000 1.003 331 N CA -0.290 52.700 53.050 -0.100 0.000 0.942 331 N CB 0.390 38.849 38.487 -0.048 0.000 1.115 331 N HN 0.702 nan 8.380 nan 0.000 0.505 332 R N 1.749 122.144 120.500 -0.176 0.000 2.237 332 R HA -0.020 4.320 4.340 0.001 0.000 0.219 332 R C 1.041 177.287 176.300 -0.090 0.000 1.080 332 R CA 0.715 56.688 56.100 -0.211 0.000 0.995 332 R CB 0.230 30.262 30.300 -0.446 0.000 0.875 332 R HN 0.630 nan 8.270 nan 0.000 0.462 333 Q N 0.718 120.478 119.800 -0.066 0.000 2.167 333 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 333 Q C 1.556 177.558 176.000 0.004 0.000 0.970 333 Q CA 1.389 57.177 55.803 -0.025 0.000 0.855 333 Q CB 0.120 28.846 28.738 -0.021 0.000 0.911 333 Q HN 0.514 nan 8.270 nan 0.000 0.438 334 E N -0.103 120.104 120.200 0.011 0.000 2.033 334 E HA -0.028 4.323 4.350 0.001 0.000 0.189 334 E C 0.345 176.943 176.600 -0.003 0.000 0.979 334 E CA 0.454 56.886 56.400 0.054 0.000 0.802 334 E CB 0.444 30.208 29.700 0.107 0.000 0.763 334 E HN -0.031 nan 8.360 nan 0.000 0.449 335 V N 4.110 124.000 119.914 -0.040 0.000 2.153 335 V HA 0.041 4.161 4.120 0.001 0.000 0.250 335 V C -0.218 175.919 176.094 0.072 0.000 1.334 335 V CA -0.492 61.751 62.300 -0.096 0.000 1.249 335 V CB -1.102 30.715 31.823 -0.009 0.000 1.371 335 V HN 0.272 nan 8.190 nan 0.000 0.498 336 N N 3.127 121.847 118.700 0.032 0.000 2.681 336 N HA 0.549 5.290 4.740 0.001 0.000 0.311 336 N C 1.316 176.879 175.510 0.088 0.000 1.303 336 N CA -0.213 52.889 53.050 0.087 0.000 0.926 336 N CB 0.699 39.215 38.487 0.050 0.000 1.136 336 N HN 0.143 nan 8.380 nan 0.000 0.592 337 A N -0.294 122.579 122.820 0.088 0.000 1.908 337 A HA -0.141 4.180 4.320 0.001 0.000 0.218 337 A C 2.086 179.731 177.584 0.102 0.000 1.181 337 A CA 2.214 54.299 52.037 0.081 0.000 0.627 337 A CB -1.207 17.835 19.000 0.069 0.000 0.818 337 A HN 0.538 nan 8.150 nan 0.000 0.445 338 V N -0.244 119.742 119.914 0.119 0.000 2.427 338 V HA -0.174 3.947 4.120 0.001 0.000 0.248 338 V C 2.328 178.564 176.094 0.236 0.000 1.051 338 V CA 2.414 64.838 62.300 0.206 0.000 1.048 338 V CB -0.421 31.511 31.823 0.182 0.000 0.666 338 V HN 0.321 nan 8.190 nan 0.000 0.456 339 V N 0.407 120.393 119.914 0.121 0.000 2.343 339 V HA -0.241 3.879 4.120 0.001 0.000 0.247 339 V C 2.494 178.597 176.094 0.016 0.000 1.051 339 V CA 2.269 64.606 62.300 0.061 0.000 1.036 339 V CB -0.659 31.063 31.823 -0.168 0.000 0.654 339 V HN 0.519 nan 8.190 nan 0.000 0.451 340 L N -0.842 120.369 121.223 -0.020 0.000 1.990 340 L HA -0.231 4.110 4.340 0.001 0.000 0.213 340 L C 2.530 179.375 176.870 -0.040 0.000 1.072 340 L CA 1.378 56.168 54.840 -0.084 0.000 0.755 340 L CB -0.804 41.189 42.059 -0.111 0.000 0.889 340 L HN 0.308 nan 8.230 nan 0.000 0.432 341 L N -1.002 120.277 121.223 0.093 0.000 2.079 341 L HA -0.254 4.086 4.340 0.001 0.000 0.210 341 L C 2.451 179.321 176.870 0.001 0.000 1.081 341 L CA 1.693 56.656 54.840 0.206 0.000 0.752 341 L CB -1.295 40.990 42.059 0.377 0.000 0.896 341 L HN 0.221 nan 8.230 nan 0.000 0.433 342 Y N -0.283 119.816 120.300 -0.334 0.000 2.181 342 Y HA -0.250 4.300 4.550 0.001 0.000 0.288 342 Y C 2.532 178.200 175.900 -0.387 0.000 1.146 342 Y CA 1.528 59.193 58.100 -0.726 0.000 1.164 342 Y CB -0.303 37.765 38.460 -0.654 0.000 0.982 342 Y HN 0.150 nan 8.280 nan 0.000 0.515 343 M N -0.578 118.817 119.600 -0.341 0.000 2.117 343 M HA -0.178 4.303 4.480 0.001 0.000 0.262 343 M C 2.449 178.542 176.300 -0.345 0.000 1.065 343 M CA 1.815 56.886 55.300 -0.382 0.000 1.114 343 M CB -0.546 31.901 32.600 -0.254 0.000 1.361 343 M HN 0.351 nan 8.290 nan 0.000 0.408 344 A N -0.252 122.343 122.820 -0.374 0.000 1.969 344 A HA -0.114 4.206 4.320 0.001 0.000 0.218 344 A C 2.161 179.539 177.584 -0.344 0.000 1.169 344 A CA 1.984 53.713 52.037 -0.513 0.000 0.635 344 A CB -1.022 17.246 19.000 -1.218 0.000 0.810 344 A HN 0.459 nan 8.150 nan 0.000 0.445 345 T N 0.051 114.472 114.554 -0.222 0.000 2.821 345 T HA -0.158 4.193 4.350 0.001 0.000 0.267 345 T C 2.036 176.760 174.700 0.040 0.000 1.046 345 T CA 1.611 63.735 62.100 0.039 0.000 1.139 345 T CB -0.235 68.686 68.868 0.088 0.000 0.871 345 T HN 0.612 nan 8.240 nan 0.000 0.454 346 Q N 0.296 119.999 119.800 -0.162 0.000 2.061 346 Q HA -0.045 4.296 4.340 0.001 0.000 0.204 346 Q C 2.353 178.284 176.000 -0.116 0.000 0.984 346 Q CA 1.380 57.079 55.803 -0.174 0.000 0.846 346 Q CB -0.382 28.133 28.738 -0.372 0.000 0.902 346 Q HN 0.519 nan 8.270 nan 0.000 0.421 347 I N 0.626 121.126 120.570 -0.117 0.000 2.252 347 I HA -0.243 3.928 4.170 0.001 0.000 0.245 347 I C 2.471 178.518 176.117 -0.116 0.000 1.102 347 I CA 1.238 62.488 61.300 -0.083 0.000 1.385 347 I CB -0.283 37.723 38.000 0.009 0.000 1.064 347 I HN 0.175 nan 8.210 nan 0.000 0.414 348 S N -0.624 115.046 115.700 -0.050 0.000 2.406 348 S HA -0.159 4.312 4.470 0.001 0.000 0.228 348 S C 2.096 176.590 174.600 -0.178 0.000 1.020 348 S CA 1.151 59.258 58.200 -0.155 0.000 0.965 348 S CB -0.525 62.676 63.200 0.001 0.000 0.798 348 S HN 0.421 nan 8.310 nan 0.000 0.488 349 S N 2.286 117.888 115.700 -0.163 0.000 2.368 349 S HA -0.041 4.429 4.470 0.001 0.000 0.225 349 S C 2.125 176.470 174.600 -0.425 0.000 1.030 349 S CA 1.237 59.211 58.200 -0.377 0.000 0.999 349 S CB -0.864 62.214 63.200 -0.203 0.000 0.844 349 S HN 0.730 nan 8.310 nan 0.000 0.459 350 A N 1.426 123.963 122.820 -0.472 0.000 1.933 350 A HA 0.014 4.335 4.320 0.001 0.000 0.218 350 A C 2.247 179.553 177.584 -0.463 0.000 1.175 350 A CA 1.585 53.197 52.037 -0.709 0.000 0.628 350 A CB -0.492 18.276 19.000 -0.387 0.000 0.814 350 A HN 0.557 nan 8.150 nan 0.000 0.444 351 M N -0.931 118.362 119.600 -0.511 0.000 2.236 351 M HA -0.023 4.457 4.480 0.001 0.000 0.266 351 M C 1.958 177.936 176.300 -0.536 0.000 1.070 351 M CA 1.383 56.229 55.300 -0.757 0.000 1.137 351 M CB -1.274 30.327 32.600 -1.665 0.000 1.378 351 M HN 0.690 nan 8.290 nan 0.000 0.426 352 E N -0.178 119.830 120.200 -0.319 0.000 2.097 352 E HA -0.275 4.076 4.350 0.001 0.000 0.196 352 E C 2.035 178.612 176.600 -0.037 0.000 1.000 352 E CA 1.547 57.914 56.400 -0.055 0.000 0.804 352 E CB -0.241 29.434 29.700 -0.040 0.000 0.740 352 E HN 0.501 nan 8.360 nan 0.000 0.454 353 Y N 0.418 120.575 120.300 -0.238 0.000 2.145 353 Y HA -0.219 4.332 4.550 0.001 0.000 0.286 353 Y C 1.896 177.733 175.900 -0.105 0.000 1.145 353 Y CA 1.301 59.301 58.100 -0.167 0.000 1.148 353 Y CB -0.229 38.063 38.460 -0.279 0.000 0.981 353 Y HN 0.086 nan 8.280 nan 0.000 0.507 354 L N 1.110 122.261 121.223 -0.119 0.000 2.046 354 L HA -0.184 4.157 4.340 0.001 0.000 0.208 354 L C 2.533 179.404 176.870 0.002 0.000 1.077 354 L CA 2.118 56.904 54.840 -0.089 0.000 0.747 354 L CB -1.411 40.658 42.059 0.016 0.000 0.896 354 L HN 0.451 nan 8.230 nan 0.000 0.432 355 E N -0.262 119.954 120.200 0.027 0.000 2.038 355 E HA -0.296 4.054 4.350 0.001 0.000 0.195 355 E C 2.292 178.914 176.600 0.037 0.000 1.000 355 E CA 1.570 58.033 56.400 0.105 0.000 0.803 355 E CB -0.067 29.752 29.700 0.199 0.000 0.750 355 E HN 0.333 nan 8.360 nan 0.000 0.448 356 K N 0.363 120.749 120.400 -0.023 0.000 2.074 356 K HA -0.178 4.143 4.320 0.001 0.000 0.209 356 K C 1.567 178.129 176.600 -0.064 0.000 1.048 356 K CA 1.612 57.871 56.287 -0.046 0.000 0.926 356 K CB 0.033 32.490 32.500 -0.072 0.000 0.713 356 K HN 0.006 nan 8.250 nan 0.000 0.444 357 K N 0.244 120.579 120.400 -0.110 0.000 2.437 357 K HA 0.014 4.335 4.320 0.001 0.000 0.198 357 K C 0.061 176.712 176.600 0.085 0.000 1.024 357 K CA 0.076 56.347 56.287 -0.026 0.000 1.148 357 K CB 0.140 32.578 32.500 -0.104 0.000 0.860 357 K HN 0.185 nan 8.250 nan 0.000 0.515 358 N N 0.205 118.932 118.700 0.045 0.000 2.747 358 N HA -0.197 4.543 4.740 0.001 0.000 0.249 358 N C -1.232 174.247 175.510 -0.052 0.000 1.107 358 N CA 0.458 53.508 53.050 0.000 0.000 0.707 358 N CB -1.276 37.179 38.487 -0.054 0.000 1.054 358 N HN 0.087 nan 8.380 nan 0.000 0.555 359 F N 0.503 120.431 119.950 -0.037 0.000 2.399 359 F HA 0.576 5.104 4.527 0.001 0.000 0.328 359 F C 1.177 177.005 175.800 0.046 0.000 1.084 359 F CA -0.631 57.362 58.000 -0.011 0.000 1.053 359 F CB 0.868 39.848 39.000 -0.034 0.000 1.209 359 F HN 0.067 nan 8.300 nan 0.000 0.502 360 I N -0.572 120.139 120.570 0.235 0.000 2.740 360 I HA 0.398 4.568 4.170 0.001 0.000 0.303 360 I C 0.157 176.430 176.117 0.261 0.000 1.044 360 I CA -0.681 60.761 61.300 0.236 0.000 1.064 360 I CB 2.086 40.189 38.000 0.171 0.000 1.249 360 I HN 0.625 nan 8.210 nan 0.000 0.433 361 H N 4.524 123.708 119.070 0.189 0.000 2.337 361 H HA 0.263 4.819 4.556 0.001 0.000 0.311 361 H C 0.579 175.971 175.328 0.107 0.000 1.054 361 H CA 1.335 57.487 56.048 0.174 0.000 1.385 361 H CB 0.583 30.436 29.762 0.150 0.000 1.437 361 H HN 0.800 nan 8.280 nan 0.000 0.553 362 R N -0.327 120.356 120.500 0.306 0.000 3.804 362 R HA -0.136 4.204 4.340 0.001 0.000 0.459 362 R C -0.689 175.769 176.300 0.264 0.000 1.009 362 R CA 0.995 57.195 56.100 0.165 0.000 1.210 362 R CB -1.518 28.657 30.300 -0.208 0.000 1.860 362 R HN 0.340 nan 8.270 nan 0.000 0.526 363 D N 0.119 120.814 120.400 0.491 0.000 2.881 363 D HA 0.118 4.759 4.640 0.001 0.000 0.325 363 D C -1.011 175.453 176.300 0.273 0.000 1.621 363 D CA -0.342 53.861 54.000 0.338 0.000 0.785 363 D CB 0.342 41.249 40.800 0.177 0.000 1.233 363 D HN -0.005 nan 8.370 nan 0.000 0.447 364 L N 1.790 123.130 121.223 0.194 0.000 2.418 364 L HA 0.586 4.926 4.340 0.001 0.000 0.274 364 L C -0.279 176.638 176.870 0.079 0.000 1.135 364 L CA 0.368 55.188 54.840 -0.034 0.000 0.870 364 L CB 0.293 42.392 42.059 0.066 0.000 1.154 364 L HN 0.195 nan 8.230 nan 0.000 0.462 365 A N 3.835 126.634 122.820 -0.036 0.000 2.597 365 A HA 0.671 4.991 4.320 0.001 0.000 0.292 365 A C 0.537 178.104 177.584 -0.028 0.000 1.057 365 A CA -0.147 51.860 52.037 -0.051 0.000 0.674 365 A CB 0.321 18.973 19.000 -0.581 0.000 1.278 365 A HN 0.935 nan 8.150 nan 0.000 0.416 366 A N 1.100 123.968 122.820 0.081 0.000 1.917 366 A HA -0.212 4.109 4.320 0.001 0.000 0.219 366 A C 1.951 179.520 177.584 -0.025 0.000 1.182 366 A CA 2.273 54.333 52.037 0.038 0.000 0.633 366 A CB -0.704 18.362 19.000 0.109 0.000 0.819 366 A HN 1.221 nan 8.150 nan 0.000 0.448 367 R N -1.004 119.457 120.500 -0.064 0.000 2.241 367 R HA -0.052 4.289 4.340 0.001 0.000 0.224 367 R C 0.313 176.550 176.300 -0.105 0.000 1.101 367 R CA 1.581 57.630 56.100 -0.086 0.000 0.995 367 R CB -0.424 29.797 30.300 -0.130 0.000 0.870 367 R HN 0.402 nan 8.270 nan 0.000 0.463 368 N N -0.213 118.412 118.700 -0.125 0.000 2.187 368 N HA 0.125 4.866 4.740 0.001 0.000 0.212 368 N C -0.727 174.689 175.510 -0.157 0.000 1.152 368 N CA -0.145 52.825 53.050 -0.133 0.000 0.872 368 N CB 0.649 39.068 38.487 -0.113 0.000 1.025 368 N HN 0.121 nan 8.380 nan 0.000 0.514 369 C N 0.772 119.991 119.300 -0.135 0.000 2.365 369 C HA 0.574 5.034 4.460 0.001 0.000 0.349 369 C C -0.081 174.835 174.990 -0.123 0.000 1.191 369 C CA -0.729 58.203 59.018 -0.143 0.000 2.114 369 C CB 1.083 28.744 27.740 -0.132 0.000 2.367 369 C HN 0.128 nan 8.230 nan 0.000 0.530 370 L N 2.023 123.164 121.223 -0.136 0.000 2.370 370 L HA 0.760 5.100 4.340 0.001 0.000 0.266 370 L C -0.497 176.273 176.870 -0.167 0.000 1.002 370 L CA -0.308 54.451 54.840 -0.134 0.000 0.818 370 L CB 2.018 44.003 42.059 -0.124 0.000 1.325 370 L HN 0.489 nan 8.230 nan 0.000 0.418 371 V N 2.281 122.082 119.914 -0.188 0.000 2.540 371 V HA 0.874 4.995 4.120 0.001 0.000 0.302 371 V C 0.432 176.441 176.094 -0.141 0.000 1.035 371 V CA -0.415 61.717 62.300 -0.279 0.000 0.873 371 V CB 1.342 32.802 31.823 -0.604 0.000 0.992 371 V HN 0.882 nan 8.190 nan 0.000 0.428 372 G N 2.594 111.322 108.800 -0.119 0.000 2.990 372 G HA2 0.542 4.503 3.960 0.001 0.000 0.208 372 G HA3 0.542 4.503 3.960 0.001 0.000 0.208 372 G C -0.576 174.369 174.900 0.074 0.000 1.334 372 G CA -0.530 44.590 45.100 0.032 0.000 1.024 372 G HN 0.561 nan 8.290 nan 0.000 0.574 373 E N 1.341 121.614 120.200 0.121 0.000 2.354 373 E HA 0.123 4.473 4.350 0.001 0.000 0.269 373 E C -0.378 176.177 176.600 -0.074 0.000 1.036 373 E CA -0.250 56.223 56.400 0.120 0.000 0.876 373 E CB 0.608 30.391 29.700 0.138 0.000 1.009 373 E HN 0.494 nan 8.360 nan 0.000 0.416 374 N N 3.101 121.649 118.700 -0.252 0.000 2.780 374 N HA -0.179 4.562 4.740 0.001 0.000 0.247 374 N C -0.569 174.803 175.510 -0.230 0.000 1.076 374 N CA 0.619 53.462 53.050 -0.345 0.000 0.688 374 N CB -1.453 36.980 38.487 -0.089 0.000 0.957 374 N HN 0.668 nan 8.380 nan 0.000 0.551 375 H N -2.888 116.164 119.070 -0.030 0.000 2.822 375 H HA -0.209 4.348 4.556 0.001 0.000 0.295 375 H C 0.834 176.075 175.328 -0.144 0.000 1.151 375 H CA 0.892 56.892 56.048 -0.081 0.000 1.151 375 H CB -1.595 28.232 29.762 0.107 0.000 1.343 375 H HN 0.549 nan 8.280 nan 0.000 0.382 376 L N 1.077 122.249 121.223 -0.085 0.000 2.455 376 L HA 0.198 4.538 4.340 0.001 0.000 0.272 376 L C 0.256 176.994 176.870 -0.219 0.000 1.174 376 L CA 0.211 54.967 54.840 -0.140 0.000 0.869 376 L CB 0.571 42.587 42.059 -0.070 0.000 1.130 376 L HN -0.008 nan 8.230 nan 0.000 0.474 377 V N 5.441 125.204 119.914 -0.251 0.000 2.709 377 V HA 0.478 4.599 4.120 0.001 0.000 0.308 377 V C -0.525 175.464 176.094 -0.175 0.000 1.062 377 V CA -0.903 61.259 62.300 -0.231 0.000 0.901 377 V CB 2.157 33.824 31.823 -0.259 0.000 1.003 377 V HN 0.700 nan 8.190 nan 0.000 0.425 378 K N 2.726 123.041 120.400 -0.142 0.000 2.422 378 K HA 0.669 4.990 4.320 0.001 0.000 0.251 378 K C -1.163 175.369 176.600 -0.114 0.000 0.933 378 K CA -0.875 55.354 56.287 -0.097 0.000 0.798 378 K CB 2.833 35.302 32.500 -0.052 0.000 1.238 378 K HN 0.406 nan 8.250 nan 0.000 0.428 379 V N 2.080 121.931 119.914 -0.105 0.000 2.740 379 V HA 0.332 4.453 4.120 0.001 0.000 0.303 379 V C 0.331 176.277 176.094 -0.247 0.000 1.054 379 V CA 0.280 62.470 62.300 -0.183 0.000 1.106 379 V CB 0.834 32.558 31.823 -0.165 0.000 0.957 379 V HN 1.002 nan 8.190 nan 0.000 0.486 380 A N 2.990 125.544 122.820 -0.443 0.000 2.535 380 A HA 0.722 5.043 4.320 0.001 0.000 0.296 380 A C -0.175 176.980 177.584 -0.715 0.000 1.248 380 A CA -0.266 51.410 52.037 -0.602 0.000 0.686 380 A CB 0.918 19.775 19.000 -0.238 0.000 1.315 380 A HN 0.718 nan 8.150 nan 0.000 0.460 381 D N -1.612 118.490 120.400 -0.496 0.000 2.990 381 D HA -0.126 4.515 4.640 0.001 0.000 0.245 381 D C -0.592 175.490 176.300 -0.363 0.000 1.120 381 D CA 0.649 54.477 54.000 -0.288 0.000 0.838 381 D CB -1.260 39.437 40.800 -0.172 0.000 1.000 381 D HN 0.421 nan 8.370 nan 0.000 0.420 382 F N -0.570 119.331 119.950 -0.081 0.000 2.664 382 F HA 0.303 4.831 4.527 0.002 0.000 0.301 382 F C 2.346 178.052 175.800 -0.157 0.000 1.126 382 F CA 0.299 58.200 58.000 -0.166 0.000 1.373 382 F CB 0.304 39.238 39.000 -0.110 0.000 1.042 382 F HN 0.289 nan 8.300 nan 0.000 0.535 383 G N 0.149 108.947 108.800 -0.005 0.000 2.462 383 G HA2 -0.194 3.766 3.960 0.001 0.000 0.220 383 G HA3 -0.194 3.766 3.960 0.001 0.000 0.220 383 G C 1.453 176.355 174.900 0.004 0.000 1.121 383 G CA 0.707 45.820 45.100 0.021 0.000 0.758 383 G HN 0.432 nan 8.290 nan 0.000 0.559 384 L N 0.735 121.919 121.223 -0.065 0.000 2.693 384 L HA 0.236 4.577 4.340 0.001 0.000 0.235 384 L C 0.606 177.421 176.870 -0.091 0.000 1.127 384 L CA -0.341 54.455 54.840 -0.073 0.000 0.914 384 L CB 0.481 42.495 42.059 -0.075 0.000 1.193 384 L HN -0.004 nan 8.230 nan 0.000 0.502 385 S N 0.915 116.582 115.700 -0.056 0.000 2.576 385 S HA 0.438 4.908 4.470 0.001 0.000 0.276 385 S C 0.035 174.688 174.600 0.090 0.000 1.339 385 S CA -0.327 57.903 58.200 0.051 0.000 1.039 385 S CB 0.769 64.083 63.200 0.190 0.000 0.902 385 S HN 0.171 nan 8.310 nan 0.000 0.516 386 R N 0.954 121.515 120.500 0.101 0.000 2.698 386 R HA 0.371 4.712 4.340 0.001 0.000 0.275 386 R C -1.466 174.663 176.300 -0.285 0.000 1.001 386 R CA -0.900 55.177 56.100 -0.037 0.000 0.896 386 R CB 1.362 31.616 30.300 -0.077 0.000 1.218 386 R HN 0.513 nan 8.270 nan 0.000 0.462 387 L N 2.969 123.850 121.223 -0.571 0.000 2.278 387 L HA 0.408 4.749 4.340 0.001 0.000 0.287 387 L C -0.186 176.440 176.870 -0.406 0.000 1.072 387 L CA 0.281 54.573 54.840 -0.913 0.000 0.819 387 L CB 0.528 42.045 42.059 -0.903 0.000 1.176 387 L HN 0.539 nan 8.230 nan 0.000 0.435 388 M N 3.639 123.055 119.600 -0.307 0.000 2.274 388 M HA 0.219 4.700 4.480 0.001 0.000 0.344 388 M C 1.378 177.598 176.300 -0.133 0.000 1.161 388 M CA -0.015 55.191 55.300 -0.157 0.000 1.126 388 M CB 1.521 34.066 32.600 -0.092 0.000 1.522 388 M HN 0.818 nan 8.290 nan 0.000 0.461 389 T N -1.279 113.223 114.554 -0.087 0.000 2.976 389 T HA 0.162 4.513 4.350 0.001 0.000 0.257 389 T C 0.994 175.666 174.700 -0.046 0.000 1.051 389 T CA 0.582 62.642 62.100 -0.066 0.000 1.141 389 T CB -0.165 68.673 68.868 -0.049 0.000 0.881 389 T HN 0.761 nan 8.240 nan 0.000 0.461 390 G N 1.807 110.586 108.800 -0.036 0.000 3.022 390 G HA2 0.397 4.358 3.960 0.001 0.000 0.157 390 G HA3 0.397 4.358 3.960 0.001 0.000 0.157 390 G C 0.056 174.943 174.900 -0.021 0.000 1.468 390 G CA 0.268 45.353 45.100 -0.024 0.000 1.058 390 G HN 0.445 nan 8.290 nan 0.000 0.581 391 D N -1.512 118.882 120.400 -0.011 0.000 2.369 391 D HA 0.239 4.879 4.640 0.001 0.000 0.211 391 D C 0.731 177.035 176.300 0.007 0.000 1.077 391 D CA 0.119 54.118 54.000 -0.002 0.000 0.842 391 D CB 0.544 41.345 40.800 0.000 0.000 0.947 391 D HN 0.207 nan 8.370 nan 0.000 0.509 395 A N 2.604 125.470 122.820 0.077 0.000 2.327 395 A HA 0.641 4.962 4.320 0.001 0.000 0.255 395 A C 0.008 177.564 177.584 -0.047 0.000 1.099 395 A CA -0.291 51.722 52.037 -0.040 0.000 0.801 395 A CB 0.114 19.291 19.000 0.294 0.000 1.062 395 A HN 0.825 nan 8.150 nan 0.000 0.496 396 H N -0.157 118.999 119.070 0.143 0.000 2.482 396 H HA 0.472 5.029 4.556 0.001 0.000 0.344 396 H C 0.807 176.194 175.328 0.098 0.000 1.151 396 H CA 0.123 56.229 56.048 0.096 0.000 1.300 396 H CB 0.979 30.779 29.762 0.062 0.000 1.494 396 H HN 0.858 nan 8.280 nan 0.000 0.542 397 A N 0.958 123.904 122.820 0.209 0.000 2.598 397 A HA 0.282 4.603 4.320 0.001 0.000 0.239 397 A C 1.521 179.170 177.584 0.107 0.000 1.032 397 A CA 1.123 53.239 52.037 0.131 0.000 0.760 397 A CB -0.816 18.239 19.000 0.092 0.000 0.946 397 A HN 1.083 nan 8.150 nan 0.000 0.512 398 G N 0.859 109.707 108.800 0.080 0.000 2.234 398 G HA2 0.159 4.120 3.960 0.001 0.000 0.235 398 G HA3 0.159 4.120 3.960 0.001 0.000 0.235 398 G C 0.658 175.573 174.900 0.025 0.000 0.997 398 G CA 0.514 45.642 45.100 0.046 0.000 0.623 398 G HN 2.330 nan 8.290 nan 0.000 0.514 399 A N 0.390 123.242 122.820 0.053 0.000 2.477 399 A HA 0.612 4.932 4.320 0.001 0.000 0.246 399 A C 0.402 177.920 177.584 -0.110 0.000 1.078 399 A CA 0.759 52.762 52.037 -0.056 0.000 0.770 399 A CB 0.308 19.328 19.000 0.033 0.000 1.011 399 A HN 0.439 nan 8.150 nan 0.000 0.494 400 K N 1.202 121.386 120.400 -0.360 0.000 2.345 400 K HA 0.588 4.909 4.320 0.001 0.000 0.255 400 K C -1.602 174.687 176.600 -0.518 0.000 0.934 400 K CA -0.106 56.034 56.287 -0.245 0.000 0.801 400 K CB 1.687 34.111 32.500 -0.127 0.000 1.137 400 K HN 0.591 nan 8.250 nan 0.000 0.424 401 F N 2.242 122.242 119.950 0.083 0.000 2.556 401 F HA 0.398 4.926 4.527 0.001 0.000 0.327 401 F C -1.783 174.084 175.800 0.112 0.000 1.059 401 F CA -2.458 55.614 58.000 0.120 0.000 0.953 401 F CB 0.975 40.107 39.000 0.221 0.000 1.227 401 F HN 0.339 nan 8.300 nan 0.000 0.478 402 P HA 0.092 nan 4.420 nan 0.000 0.271 402 P C 0.762 178.286 177.300 0.375 0.000 1.233 402 P CA -0.045 63.228 63.100 0.287 0.000 0.764 402 P CB 0.523 32.356 31.700 0.223 0.000 0.825 403 I N 3.179 123.912 120.570 0.271 0.000 2.208 403 I HA -0.197 3.973 4.170 0.001 0.000 0.245 403 I C 1.762 177.968 176.117 0.150 0.000 1.097 403 I CA 1.640 63.035 61.300 0.159 0.000 1.363 403 I CB -1.182 36.853 38.000 0.058 0.000 1.051 403 I HN 0.414 nan 8.210 nan 0.000 0.413 404 K N -1.176 119.360 120.400 0.227 0.000 2.487 404 K HA -0.073 4.248 4.320 0.001 0.000 0.192 404 K C 1.528 178.124 176.600 -0.008 0.000 1.027 404 K CA 0.410 56.703 56.287 0.011 0.000 1.054 404 K CB 0.117 32.528 32.500 -0.149 0.000 0.824 404 K HN 0.430 nan 8.250 nan 0.000 0.510 405 W N 0.900 122.342 121.300 0.236 0.000 2.998 405 W HA 0.139 4.799 4.660 0.001 0.000 0.336 405 W C -0.047 176.657 176.519 0.308 0.000 1.112 405 W CA -0.225 57.306 57.345 0.310 0.000 1.682 405 W CB 0.775 30.392 29.460 0.262 0.000 1.065 405 W HN -0.221 nan 8.180 nan 0.000 0.570 406 T N 1.589 116.332 114.554 0.314 0.000 2.767 406 T HA 0.504 4.855 4.350 0.001 0.000 0.284 406 T C 0.355 174.783 174.700 -0.453 0.000 0.973 406 T CA -0.290 61.840 62.100 0.050 0.000 0.996 406 T CB 1.892 70.814 68.868 0.090 0.000 0.927 406 T HN -0.013 nan 8.240 nan 0.000 0.456 407 A N 5.896 128.284 122.820 -0.720 0.000 2.561 407 A HA 0.277 4.598 4.320 0.001 0.000 0.234 407 A C -0.816 176.194 177.584 -0.956 0.000 1.055 407 A CA -0.937 50.339 52.037 -1.269 0.000 0.756 407 A CB -0.087 18.504 19.000 -0.681 0.000 0.986 407 A HN 0.545 nan 8.150 nan 0.000 0.505 408 P HA -0.242 nan 4.420 nan 0.000 0.215 408 P C 1.271 178.288 177.300 -0.472 0.000 1.153 408 P CA 1.723 64.449 63.100 -0.624 0.000 0.853 408 P CB -0.047 31.071 31.700 -0.970 0.000 0.788 409 E N 0.448 120.311 120.200 -0.563 0.000 2.209 409 E HA -0.138 4.213 4.350 0.001 0.000 0.196 409 E C 1.604 177.985 176.600 -0.365 0.000 0.993 409 E CA 1.564 57.776 56.400 -0.313 0.000 0.819 409 E CB -1.118 28.426 29.700 -0.260 0.000 0.745 409 E HN 0.212 nan 8.360 nan 0.000 0.477 410 S N 1.359 116.703 115.700 -0.593 0.000 2.362 410 S HA 0.054 4.524 4.470 0.001 0.000 0.221 410 S C 2.242 176.519 174.600 -0.538 0.000 1.032 410 S CA 0.770 58.460 58.200 -0.850 0.000 0.973 410 S CB -0.315 62.061 63.200 -1.373 0.000 0.849 410 S HN 0.171 nan 8.310 nan 0.000 0.465 411 L N 1.364 122.336 121.223 -0.418 0.000 2.012 411 L HA -0.174 4.167 4.340 0.001 0.000 0.210 411 L C 2.828 179.440 176.870 -0.431 0.000 1.073 411 L CA 1.461 56.114 54.840 -0.312 0.000 0.748 411 L CB -0.700 41.193 42.059 -0.277 0.000 0.891 411 L HN 0.355 nan 8.230 nan 0.000 0.431 412 A N -1.122 121.358 122.820 -0.567 0.000 1.898 412 A HA -0.125 4.195 4.320 0.001 0.000 0.214 412 A C 1.456 178.559 177.584 -0.800 0.000 1.183 412 A CA 1.276 52.802 52.037 -0.853 0.000 0.622 412 A CB -0.353 18.005 19.000 -1.069 0.000 0.824 412 A HN 0.516 nan 8.150 nan 0.000 0.444 413 Y N -2.118 118.085 120.300 -0.161 0.000 2.626 413 Y HA 0.253 4.804 4.550 0.001 0.000 0.248 413 Y C 0.565 176.407 175.900 -0.097 0.000 1.147 413 Y CA -0.447 57.591 58.100 -0.104 0.000 1.219 413 Y CB 0.508 38.916 38.460 -0.088 0.000 1.279 413 Y HN 0.269 nan 8.280 nan 0.000 0.541 414 N N 0.690 119.358 118.700 -0.054 0.000 2.741 414 N HA -0.172 4.568 4.740 0.001 0.000 0.250 414 N C -0.909 174.581 175.510 -0.033 0.000 1.115 414 N CA 0.772 53.816 53.050 -0.011 0.000 0.724 414 N CB -0.609 37.978 38.487 0.168 0.000 1.090 414 N HN 0.232 nan 8.380 nan 0.000 0.558 415 K N 0.344 120.625 120.400 -0.198 0.000 2.227 415 K HA 0.393 4.713 4.320 0.001 0.000 0.280 415 K C 0.122 176.497 176.600 -0.375 0.000 1.041 415 K CA -0.030 56.172 56.287 -0.142 0.000 0.905 415 K CB 0.387 32.829 32.500 -0.096 0.000 1.068 415 K HN -0.000 nan 8.250 nan 0.000 0.470 416 F N 0.001 119.883 119.950 -0.114 0.000 2.561 416 F HA 0.418 4.945 4.527 0.001 0.000 0.321 416 F C 0.652 176.421 175.800 -0.052 0.000 1.065 416 F CA -0.372 57.562 58.000 -0.110 0.000 0.934 416 F CB 2.129 41.044 39.000 -0.142 0.000 1.215 416 F HN 0.584 nan 8.300 nan 0.000 0.471 417 S N 0.373 116.174 115.700 0.167 0.000 2.636 417 S HA 0.446 4.916 4.470 0.001 0.000 0.268 417 S C 0.301 174.992 174.600 0.151 0.000 1.159 417 S CA -0.879 57.388 58.200 0.112 0.000 0.815 417 S CB 0.526 63.752 63.200 0.045 0.000 1.130 417 S HN 0.522 nan 8.310 nan 0.000 0.471 418 I N 1.207 121.859 120.570 0.136 0.000 2.236 418 I HA -0.213 3.957 4.170 0.001 0.000 0.249 418 I C 2.145 178.348 176.117 0.144 0.000 1.102 418 I CA 1.267 62.680 61.300 0.189 0.000 1.365 418 I CB -0.328 37.766 38.000 0.157 0.000 1.051 418 I HN 0.541 nan 8.210 nan 0.000 0.420 419 K N 0.644 121.085 120.400 0.067 0.000 2.148 419 K HA -0.079 4.242 4.320 0.001 0.000 0.204 419 K C 2.275 178.937 176.600 0.105 0.000 1.050 419 K CA 1.684 57.989 56.287 0.030 0.000 0.942 419 K CB -0.640 31.865 32.500 0.009 0.000 0.724 419 K HN 0.489 nan 8.250 nan 0.000 0.446 420 S N 0.909 116.679 115.700 0.116 0.000 2.436 420 S HA -0.082 4.389 4.470 0.001 0.000 0.228 420 S C 1.480 176.268 174.600 0.312 0.000 1.014 420 S CA 0.802 59.088 58.200 0.144 0.000 0.950 420 S CB -0.063 63.120 63.200 -0.028 0.000 0.784 420 S HN 0.094 nan 8.310 nan 0.000 0.504 421 D N 1.712 122.323 120.400 0.351 0.000 2.144 421 D HA -0.019 4.622 4.640 0.001 0.000 0.199 421 D C 2.044 178.680 176.300 0.559 0.000 0.984 421 D CA 0.835 55.129 54.000 0.491 0.000 0.834 421 D CB -0.403 40.738 40.800 0.568 0.000 0.955 421 D HN 0.324 nan 8.370 nan 0.000 0.465 422 V N 0.750 120.806 119.914 0.237 0.000 2.343 422 V HA -0.192 3.929 4.120 0.001 0.000 0.247 422 V C 2.179 178.445 176.094 0.287 0.000 1.051 422 V CA 1.170 63.444 62.300 -0.044 0.000 1.036 422 V CB -0.428 31.154 31.823 -0.402 0.000 0.654 422 V HN 0.387 nan 8.190 nan 0.000 0.451 423 W N 1.242 122.657 121.300 0.191 0.000 2.333 423 W HA -0.262 4.399 4.660 0.001 0.000 0.316 423 W C 2.492 179.266 176.519 0.425 0.000 1.215 423 W CA 2.600 60.133 57.345 0.314 0.000 1.278 423 W CB -0.554 29.032 29.460 0.211 0.000 1.154 423 W HN 0.294 nan 8.180 nan 0.000 0.486 424 A N 0.099 123.353 122.820 0.723 0.000 1.902 424 A HA -0.231 4.090 4.320 0.001 0.000 0.217 424 A C 1.945 179.851 177.584 0.537 0.000 1.181 424 A CA 1.604 54.037 52.037 0.660 0.000 0.623 424 A CB -1.645 17.708 19.000 0.588 0.000 0.818 424 A HN 0.384 nan 8.150 nan 0.000 0.443 425 F N 1.369 121.549 119.950 0.385 0.000 2.120 425 F HA -0.139 4.389 4.527 0.001 0.000 0.300 425 F C 2.255 178.177 175.800 0.203 0.000 1.095 425 F CA 1.681 59.861 58.000 0.301 0.000 1.249 425 F CB -0.684 38.576 39.000 0.433 0.000 0.995 425 F HN 0.206 nan 8.300 nan 0.000 0.480 426 G N 0.101 109.022 108.800 0.201 0.000 2.446 426 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 426 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 426 G C 1.703 176.706 174.900 0.172 0.000 1.168 426 G CA 1.437 46.465 45.100 -0.121 0.000 0.771 426 G HN 0.370 nan 8.290 nan 0.000 0.551 427 V N 0.922 121.127 119.914 0.485 0.000 2.343 427 V HA -0.153 3.968 4.120 0.001 0.000 0.247 427 V C 2.680 178.934 176.094 0.266 0.000 1.051 427 V CA 1.611 64.115 62.300 0.340 0.000 1.036 427 V CB -0.618 31.241 31.823 0.060 0.000 0.654 427 V HN 0.357 nan 8.190 nan 0.000 0.451 428 L N -0.128 121.224 121.223 0.215 0.000 2.042 428 L HA -0.168 4.172 4.340 0.001 0.000 0.210 428 L C 2.209 179.023 176.870 -0.093 0.000 1.076 428 L CA 1.854 56.752 54.840 0.095 0.000 0.749 428 L CB -0.632 41.425 42.059 -0.003 0.000 0.893 428 L HN 0.212 nan 8.230 nan 0.000 0.432 429 L N -2.027 119.023 121.223 -0.287 0.000 2.079 429 L HA -0.260 4.081 4.340 0.001 0.000 0.210 429 L C 2.393 179.250 176.870 -0.022 0.000 1.081 429 L CA 1.817 56.508 54.840 -0.248 0.000 0.752 429 L CB -0.663 41.235 42.059 -0.269 0.000 0.896 429 L HN 0.537 nan 8.230 nan 0.000 0.433 430 W N 1.122 122.389 121.300 -0.054 0.000 2.388 430 W HA -0.164 4.496 4.660 0.001 0.000 0.294 430 W C 2.385 178.890 176.519 -0.025 0.000 1.212 430 W CA 1.366 58.719 57.345 0.013 0.000 1.271 430 W CB 0.078 29.611 29.460 0.121 0.000 1.126 430 W HN 0.080 nan 8.180 nan 0.000 0.535 431 E N 0.220 120.578 120.200 0.263 0.000 2.077 431 E HA -0.260 4.091 4.350 0.001 0.000 0.193 431 E C 2.069 178.605 176.600 -0.106 0.000 0.989 431 E CA 1.876 58.355 56.400 0.132 0.000 0.800 431 E CB -0.465 29.390 29.700 0.259 0.000 0.746 431 E HN 0.384 nan 8.360 nan 0.000 0.452 432 I N 0.986 121.467 120.570 -0.149 0.000 2.202 432 I HA -0.243 3.927 4.170 0.001 0.000 0.242 432 I C 2.523 178.381 176.117 -0.432 0.000 1.091 432 I CA 0.953 62.087 61.300 -0.276 0.000 1.368 432 I CB -0.250 37.597 38.000 -0.255 0.000 1.058 432 I HN 0.064 nan 8.210 nan 0.000 0.410 433 A N 0.377 122.983 122.820 -0.357 0.000 1.972 433 A HA -0.190 4.131 4.320 0.001 0.000 0.219 433 A C 2.240 179.578 177.584 -0.411 0.000 1.169 433 A CA 2.163 53.980 52.037 -0.367 0.000 0.635 433 A CB -0.995 17.842 19.000 -0.273 0.000 0.810 433 A HN 0.529 nan 8.150 nan 0.000 0.446 434 T N -6.358 107.892 114.554 -0.507 0.000 3.086 434 T HA 0.210 4.561 4.350 0.001 0.000 0.250 434 T C 0.288 174.936 174.700 -0.086 0.000 1.074 434 T CA 0.230 62.088 62.100 -0.403 0.000 0.988 434 T CB -0.713 67.666 68.868 -0.815 0.000 0.988 434 T HN 0.536 nan 8.240 nan 0.000 0.530 435 Y N 1.191 121.382 120.300 -0.181 0.000 3.389 435 Y HA -0.111 4.440 4.550 0.001 0.000 0.213 435 Y C 1.337 177.198 175.900 -0.065 0.000 1.272 435 Y CA 0.781 58.818 58.100 -0.105 0.000 1.444 435 Y CB -2.127 36.272 38.460 -0.101 0.000 1.445 435 Y HN 0.722 nan 8.280 nan 0.000 0.583 436 G N -0.545 108.266 108.800 0.018 0.000 2.204 436 G HA2 -0.302 3.658 3.960 0.001 0.000 0.244 436 G HA3 -0.302 3.658 3.960 0.001 0.000 0.244 436 G C 0.163 175.134 174.900 0.119 0.000 1.062 436 G CA -0.008 45.144 45.100 0.087 0.000 0.798 436 G HN 0.428 nan 8.290 nan 0.000 0.496 437 M N 0.623 120.264 119.600 0.069 0.000 2.226 437 M HA 0.352 4.833 4.480 0.001 0.000 0.324 437 M C 1.081 177.610 176.300 0.381 0.000 1.112 437 M CA 0.105 55.508 55.300 0.171 0.000 1.176 437 M CB 0.671 33.329 32.600 0.096 0.000 1.430 437 M HN 0.181 nan 8.290 nan 0.000 0.462 438 S N 2.746 118.651 115.700 0.341 0.000 2.548 438 S HA 0.301 4.772 4.470 0.001 0.000 0.277 438 S C -2.132 172.609 174.600 0.235 0.000 1.315 438 S CA -1.122 57.265 58.200 0.312 0.000 1.050 438 S CB 0.148 63.485 63.200 0.229 0.000 0.918 438 S HN 0.386 nan 8.310 nan 0.000 0.497 439 P HA 0.178 nan 4.420 nan 0.000 0.274 439 P C -0.845 176.199 177.300 -0.426 0.000 1.256 439 P CA -0.497 62.162 63.100 -0.735 0.000 0.795 439 P CB -0.065 31.046 31.700 -0.982 0.000 1.038 440 Y N -3.426 116.533 120.300 -0.567 0.000 2.976 440 Y HA -0.169 4.382 4.550 0.001 0.000 0.204 440 Y C -1.678 174.153 175.900 -0.116 0.000 1.257 440 Y CA -0.382 57.559 58.100 -0.265 0.000 0.856 440 Y CB -2.696 35.636 38.460 -0.213 0.000 1.222 440 Y HN 0.332 nan 8.280 nan 0.000 0.442 441 P HA 0.117 nan 4.420 nan 0.000 0.261 441 P C 1.174 178.520 177.300 0.076 0.000 1.183 441 P CA 1.883 65.035 63.100 0.088 0.000 0.761 441 P CB 0.832 32.611 31.700 0.131 0.000 0.785 442 G N 3.041 111.881 108.800 0.067 0.000 2.220 442 G HA2 -0.296 3.665 3.960 0.001 0.000 0.269 442 G HA3 -0.296 3.665 3.960 0.001 0.000 0.269 442 G C 0.205 175.122 174.900 0.027 0.000 0.977 442 G CA -0.219 44.908 45.100 0.046 0.000 0.634 442 G HN 0.512 nan 8.290 nan 0.000 0.539 443 I N 1.839 122.429 120.570 0.034 0.000 2.396 443 I HA 0.200 4.371 4.170 0.001 0.000 0.289 443 I C 0.572 176.683 176.117 -0.011 0.000 1.056 443 I CA -0.637 60.662 61.300 -0.002 0.000 1.365 443 I CB 0.876 38.874 38.000 -0.003 0.000 1.407 443 I HN 0.122 nan 8.210 nan 0.000 0.509 444 D N 6.457 126.841 120.400 -0.025 0.000 2.581 444 D HA -0.081 4.560 4.640 0.001 0.000 0.238 444 D C 1.116 177.393 176.300 -0.038 0.000 1.145 444 D CA 0.475 54.462 54.000 -0.023 0.000 0.866 444 D CB 0.851 41.634 40.800 -0.028 0.000 1.151 444 D HN 0.425 nan 8.370 nan 0.000 0.500 445 L N 2.985 124.196 121.223 -0.020 0.000 2.081 445 L HA -0.236 4.104 4.340 0.001 0.000 0.212 445 L C 2.344 179.193 176.870 -0.034 0.000 1.080 445 L CA 1.123 55.947 54.840 -0.026 0.000 0.754 445 L CB -0.467 41.598 42.059 0.010 0.000 0.893 445 L HN 0.382 nan 8.230 nan 0.000 0.433 446 S N -0.911 114.775 115.700 -0.023 0.000 2.442 446 S HA -0.170 4.300 4.470 0.001 0.000 0.236 446 S C 1.622 176.211 174.600 -0.018 0.000 1.007 446 S CA 1.060 59.249 58.200 -0.018 0.000 0.965 446 S CB -0.100 63.091 63.200 -0.015 0.000 0.773 446 S HN 0.525 nan 8.310 nan 0.000 0.504 447 Q N -0.271 119.505 119.800 -0.041 0.000 2.219 447 Q HA 0.231 4.572 4.340 0.001 0.000 0.209 447 Q C 1.396 177.348 176.000 -0.081 0.000 0.854 447 Q CA -0.047 55.727 55.803 -0.050 0.000 0.960 447 Q CB 0.433 29.131 28.738 -0.067 0.000 1.116 447 Q HN 0.309 nan 8.270 nan 0.000 0.500 448 V N 0.112 119.962 119.914 -0.108 0.000 2.323 448 V HA -0.258 3.862 4.120 0.001 0.000 0.244 448 V C 1.848 177.869 176.094 -0.122 0.000 1.041 448 V CA 1.767 63.936 62.300 -0.218 0.000 1.025 448 V CB -0.531 31.063 31.823 -0.381 0.000 0.656 448 V HN 0.409 nan 8.190 nan 0.000 0.451 449 Y N 1.586 121.799 120.300 -0.144 0.000 2.081 449 Y HA -0.314 4.237 4.550 0.001 0.000 0.280 449 Y C 2.519 178.408 175.900 -0.018 0.000 1.163 449 Y CA 2.360 60.410 58.100 -0.083 0.000 1.135 449 Y CB -0.283 38.126 38.460 -0.086 0.000 0.970 449 Y HN 0.368 nan 8.280 nan 0.000 0.498 450 E N 0.035 120.221 120.200 -0.024 0.000 2.110 450 E HA -0.216 4.135 4.350 0.001 0.000 0.193 450 E C 2.241 178.759 176.600 -0.137 0.000 0.988 450 E CA 1.458 57.796 56.400 -0.103 0.000 0.804 450 E CB -0.318 29.375 29.700 -0.012 0.000 0.745 450 E HN 0.508 nan 8.360 nan 0.000 0.458 451 L N 0.520 121.684 121.223 -0.098 0.000 2.046 451 L HA -0.209 4.132 4.340 0.001 0.000 0.208 451 L C 2.368 179.253 176.870 0.025 0.000 1.077 451 L CA 0.897 55.709 54.840 -0.047 0.000 0.747 451 L CB -0.321 41.693 42.059 -0.076 0.000 0.896 451 L HN 0.195 nan 8.230 nan 0.000 0.432 452 L N -0.642 120.576 121.223 -0.009 0.000 2.083 452 L HA -0.222 4.118 4.340 0.001 0.000 0.209 452 L C 2.528 179.426 176.870 0.046 0.000 1.083 452 L CA 1.262 56.169 54.840 0.111 0.000 0.752 452 L CB -0.573 41.570 42.059 0.139 0.000 0.899 452 L HN 0.303 nan 8.230 nan 0.000 0.433 453 E N 0.513 120.577 120.200 -0.227 0.000 2.085 453 E HA -0.229 4.121 4.350 0.001 0.000 0.194 453 E C 1.564 177.919 176.600 -0.409 0.000 0.994 453 E CA 1.181 57.250 56.400 -0.551 0.000 0.801 453 E CB -0.044 29.358 29.700 -0.496 0.000 0.743 453 E HN 0.475 nan 8.360 nan 0.000 0.453 454 K N 0.725 121.007 120.400 -0.197 0.000 2.504 454 K HA -0.025 4.296 4.320 0.001 0.000 0.199 454 K C -0.170 176.408 176.600 -0.037 0.000 1.028 454 K CA 0.218 56.435 56.287 -0.117 0.000 1.164 454 K CB 0.299 32.758 32.500 -0.068 0.000 0.877 454 K HN -0.010 nan 8.250 nan 0.000 0.508 455 D N -0.083 120.307 120.400 -0.016 0.000 3.041 455 D HA -0.245 4.396 4.640 0.001 0.000 0.220 455 D C -0.818 175.546 176.300 0.106 0.000 1.157 455 D CA 0.504 54.540 54.000 0.060 0.000 0.876 455 D CB -1.540 39.273 40.800 0.023 0.000 1.107 455 D HN 0.380 nan 8.370 nan 0.000 0.422 456 Y N 1.169 121.484 120.300 0.026 0.000 2.511 456 Y HA 0.400 4.951 4.550 0.001 0.000 0.332 456 Y C 0.506 176.451 175.900 0.075 0.000 1.177 456 Y CA 0.306 58.433 58.100 0.044 0.000 1.422 456 Y CB 0.421 38.895 38.460 0.023 0.000 1.271 456 Y HN -0.082 nan 8.280 nan 0.000 0.550 457 R N 5.705 125.805 120.500 -0.666 0.000 2.808 457 R HA 0.353 4.694 4.340 0.001 0.000 0.272 457 R C -0.858 175.000 176.300 -0.736 0.000 0.995 457 R CA -1.232 54.569 56.100 -0.497 0.000 0.917 457 R CB 1.662 31.896 30.300 -0.111 0.000 1.217 457 R HN 0.833 nan 8.270 nan 0.000 0.471 458 M N 1.925 121.145 119.600 -0.634 0.000 2.250 458 M HA -0.008 4.473 4.480 0.001 0.000 0.337 458 M C 1.074 177.394 176.300 0.034 0.000 1.161 458 M CA 0.700 55.736 55.300 -0.440 0.000 1.088 458 M CB 0.165 32.253 32.600 -0.853 0.000 1.639 458 M HN 0.461 nan 8.290 nan 0.000 0.447 459 E N 3.529 123.762 120.200 0.054 0.000 2.371 459 E HA 0.148 4.499 4.350 0.001 0.000 0.257 459 E C -0.297 176.296 176.600 -0.012 0.000 1.134 459 E CA -0.803 55.640 56.400 0.072 0.000 0.919 459 E CB 0.677 30.389 29.700 0.020 0.000 1.025 459 E HN 0.572 nan 8.360 nan 0.000 0.438 460 R N 2.253 122.373 120.500 -0.633 0.000 2.480 460 R HA 0.068 4.408 4.340 0.001 0.000 0.303 460 R C -2.001 174.141 176.300 -0.263 0.000 0.985 460 R CA -1.066 54.497 56.100 -0.895 0.000 1.051 460 R CB -0.018 29.634 30.300 -1.081 0.000 0.935 460 R HN 0.440 nan 8.270 nan 0.000 0.410 461 P HA -0.028 nan 4.420 nan 0.000 0.270 461 P C -0.885 176.335 177.300 -0.133 0.000 1.223 461 P CA -0.173 62.841 63.100 -0.144 0.000 0.785 461 P CB 0.522 32.029 31.700 -0.320 0.000 0.923 462 E N 0.618 120.758 120.200 -0.100 0.000 2.415 462 E HA 0.211 4.562 4.350 0.001 0.000 0.263 462 E C 1.116 177.681 176.600 -0.058 0.000 0.995 462 E CA 0.905 57.263 56.400 -0.070 0.000 0.915 462 E CB -0.343 29.328 29.700 -0.049 0.000 0.951 462 E HN 0.752 nan 8.360 nan 0.000 0.449 463 G N 3.137 111.911 108.800 -0.045 0.000 2.179 463 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 463 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 463 G C 0.310 175.196 174.900 -0.024 0.000 0.977 463 G CA 0.135 45.222 45.100 -0.022 0.000 0.641 463 G HN 0.701 nan 8.290 nan 0.000 0.533 464 C N 3.097 122.367 119.300 -0.050 0.000 2.566 464 C HA 0.607 5.068 4.460 0.001 0.000 0.393 464 C C -1.144 173.840 174.990 -0.010 0.000 1.309 464 C CA -1.923 57.074 59.018 -0.036 0.000 1.801 464 C CB -0.093 27.614 27.740 -0.054 0.000 2.493 464 C HN 0.379 nan 8.230 nan 0.000 0.575 465 P HA 0.044 nan 4.420 nan 0.000 0.265 465 P C 0.736 178.051 177.300 0.025 0.000 1.187 465 P CA 0.437 63.544 63.100 0.012 0.000 0.766 465 P CB 0.402 32.110 31.700 0.014 0.000 0.820 466 E N 2.434 122.644 120.200 0.018 0.000 2.085 466 E HA -0.247 4.103 4.350 0.001 0.000 0.194 466 E C 1.457 178.076 176.600 0.033 0.000 0.994 466 E CA 1.355 57.781 56.400 0.043 0.000 0.801 466 E CB 0.057 29.770 29.700 0.022 0.000 0.743 466 E HN 0.370 nan 8.360 nan 0.000 0.453 467 K N 0.006 120.395 120.400 -0.020 0.000 2.097 467 K HA -0.118 4.203 4.320 0.001 0.000 0.206 467 K C 2.128 178.664 176.600 -0.107 0.000 1.049 467 K CA 1.086 57.328 56.287 -0.074 0.000 0.933 467 K CB 0.051 32.486 32.500 -0.108 0.000 0.717 467 K HN 0.045 nan 8.250 nan 0.000 0.442 468 V N 0.410 120.280 119.914 -0.073 0.000 2.343 468 V HA -0.260 3.861 4.120 0.001 0.000 0.247 468 V C 2.021 178.123 176.094 0.013 0.000 1.051 468 V CA 1.634 63.911 62.300 -0.037 0.000 1.036 468 V CB -0.577 31.290 31.823 0.073 0.000 0.654 468 V HN 0.290 nan 8.190 nan 0.000 0.451 469 Y N 1.226 121.476 120.300 -0.083 0.000 2.224 469 Y HA -0.197 4.354 4.550 0.001 0.000 0.289 469 Y C 2.491 178.306 175.900 -0.142 0.000 1.146 469 Y CA 1.785 59.824 58.100 -0.101 0.000 1.182 469 Y CB -0.216 38.212 38.460 -0.052 0.000 0.983 469 Y HN 0.383 nan 8.280 nan 0.000 0.524 470 E N -0.082 120.022 120.200 -0.161 0.000 2.085 470 E HA -0.248 4.103 4.350 0.001 0.000 0.194 470 E C 2.202 178.632 176.600 -0.283 0.000 0.994 470 E CA 1.674 57.937 56.400 -0.228 0.000 0.801 470 E CB -0.351 29.275 29.700 -0.123 0.000 0.743 470 E HN 0.470 nan 8.360 nan 0.000 0.453 471 L N 0.205 121.289 121.223 -0.232 0.000 2.027 471 L HA -0.177 4.164 4.340 0.001 0.000 0.206 471 L C 2.661 179.336 176.870 -0.325 0.000 1.074 471 L CA 0.891 55.611 54.840 -0.200 0.000 0.745 471 L CB -0.261 41.743 42.059 -0.091 0.000 0.898 471 L HN 0.225 nan 8.230 nan 0.000 0.433 472 M N -0.859 118.481 119.600 -0.434 0.000 2.103 472 M HA -0.287 4.194 4.480 0.001 0.000 0.255 472 M C 2.491 178.016 176.300 -1.292 0.000 1.074 472 M CA 1.814 56.577 55.300 -0.895 0.000 1.090 472 M CB -0.145 31.962 32.600 -0.821 0.000 1.325 472 M HN 0.127 nan 8.290 nan 0.000 0.403 473 R N -0.313 119.631 120.500 -0.926 0.000 2.073 473 R HA 0.017 4.358 4.340 0.001 0.000 0.229 473 R C 2.173 178.229 176.300 -0.406 0.000 1.120 473 R CA 1.519 57.230 56.100 -0.649 0.000 0.967 473 R CB -1.327 28.650 30.300 -0.539 0.000 0.862 473 R HN 0.503 nan 8.270 nan 0.000 0.436 474 A N 0.401 123.013 122.820 -0.347 0.000 1.940 474 A HA -0.188 4.133 4.320 0.001 0.000 0.219 474 A C 2.543 179.999 177.584 -0.214 0.000 1.176 474 A CA 1.685 53.594 52.037 -0.213 0.000 0.631 474 A CB -0.929 17.969 19.000 -0.170 0.000 0.814 474 A HN 0.406 nan 8.150 nan 0.000 0.446 475 C N -2.372 116.718 119.300 -0.351 0.000 2.419 475 C HA -0.106 4.354 4.460 0.001 0.000 0.281 475 C C 1.596 176.434 174.990 -0.254 0.000 1.336 475 C CA 0.063 58.898 59.018 -0.306 0.000 1.770 475 C CB -1.436 26.072 27.740 -0.387 0.000 1.929 475 C HN 0.824 nan 8.230 nan 0.000 0.509 476 W N 0.506 121.528 121.300 -0.463 0.000 3.325 476 W HA 0.291 4.952 4.660 0.001 0.000 0.370 476 W C 0.577 176.956 176.519 -0.233 0.000 1.169 476 W CA -0.588 56.239 57.345 -0.863 0.000 1.874 476 W CB -1.123 27.747 29.460 -0.984 0.000 1.076 476 W HN 0.367 nan 8.180 nan 0.000 0.684 477 Q N 0.477 120.364 119.800 0.144 0.000 2.300 477 Q HA -0.133 4.208 4.340 0.001 0.000 0.280 477 Q C 1.509 177.753 176.000 0.407 0.000 1.033 477 Q CA 0.244 56.188 55.803 0.235 0.000 0.903 477 Q CB 0.848 29.665 28.738 0.132 0.000 1.195 477 Q HN 0.342 nan 8.270 nan 0.000 0.386 478 W N 4.514 125.965 121.300 0.251 0.000 2.302 478 W HA -0.233 4.428 4.660 0.001 0.000 0.320 478 W C -0.182 176.429 176.519 0.154 0.000 1.241 478 W CA 1.297 58.771 57.345 0.216 0.000 1.264 478 W CB 0.245 29.774 29.460 0.116 0.000 1.154 478 W HN 0.539 nan 8.180 nan 0.000 0.483 479 N N 1.435 120.258 118.700 0.205 0.000 2.430 479 N HA 0.060 4.800 4.740 0.001 0.000 0.265 479 N C -1.822 173.710 175.510 0.036 0.000 1.100 479 N CA -0.973 52.123 53.050 0.077 0.000 0.961 479 N CB 0.587 39.154 38.487 0.135 0.000 1.075 479 N HN -0.068 nan 8.380 nan 0.000 0.478 480 P HA -0.227 nan 4.420 nan 0.000 0.217 480 P C 1.353 178.659 177.300 0.010 0.000 1.158 480 P CA 1.885 64.980 63.100 -0.008 0.000 0.887 480 P CB 0.162 31.836 31.700 -0.043 0.000 0.792 481 S N -2.278 113.428 115.700 0.010 0.000 2.561 481 S HA -0.066 4.405 4.470 0.001 0.000 0.225 481 S C 1.314 175.922 174.600 0.014 0.000 0.977 481 S CA 0.781 58.986 58.200 0.008 0.000 0.926 481 S CB -0.864 62.342 63.200 0.010 0.000 0.769 481 S HN 0.065 nan 8.310 nan 0.000 0.533 482 D N 1.408 121.826 120.400 0.030 0.000 2.340 482 D HA 0.150 4.791 4.640 0.001 0.000 0.220 482 D C 0.461 176.766 176.300 0.008 0.000 1.039 482 D CA 0.196 54.213 54.000 0.028 0.000 0.866 482 D CB 0.103 40.937 40.800 0.057 0.000 0.913 482 D HN 0.499 nan 8.370 nan 0.000 0.523 483 R N 1.590 122.091 120.500 0.001 0.000 2.410 483 R HA 0.280 4.620 4.340 0.001 0.000 0.288 483 R C -2.174 174.080 176.300 -0.076 0.000 1.051 483 R CA -1.412 54.669 56.100 -0.032 0.000 1.021 483 R CB 0.569 30.864 30.300 -0.009 0.000 1.032 483 R HN -0.018 nan 8.270 nan 0.000 0.481 484 P HA -0.029 nan 4.420 nan 0.000 0.271 484 P C -0.511 176.682 177.300 -0.179 0.000 1.233 484 P CA -0.285 62.746 63.100 -0.116 0.000 0.789 484 P CB 0.702 32.335 31.700 -0.111 0.000 0.951 485 S N 0.130 115.752 115.700 -0.130 0.000 2.617 485 S HA 0.214 4.685 4.470 0.001 0.000 0.269 485 S C 0.995 175.502 174.600 -0.155 0.000 1.292 485 S CA -0.343 57.775 58.200 -0.138 0.000 1.010 485 S CB -0.067 63.114 63.200 -0.032 0.000 0.944 485 S HN 0.202 nan 8.310 nan 0.000 0.536 486 F N 1.166 121.084 119.950 -0.054 0.000 2.216 486 F HA 0.026 4.553 4.527 0.001 0.000 0.300 486 F C 2.702 178.490 175.800 -0.020 0.000 1.085 486 F CA 1.144 59.084 58.000 -0.100 0.000 1.326 486 F CB -1.168 37.757 39.000 -0.124 0.000 1.027 486 F HN 0.798 nan 8.300 nan 0.000 0.497 487 A N 0.149 123.076 122.820 0.178 0.000 1.877 487 A HA -0.223 4.097 4.320 0.001 0.000 0.216 487 A C 2.152 179.817 177.584 0.134 0.000 1.186 487 A CA 1.914 54.045 52.037 0.157 0.000 0.620 487 A CB -0.795 18.271 19.000 0.111 0.000 0.822 487 A HN 0.438 nan 8.150 nan 0.000 0.443 488 E N -0.293 119.948 120.200 0.070 0.000 2.077 488 E HA -0.174 4.177 4.350 0.001 0.000 0.193 488 E C 1.895 178.525 176.600 0.050 0.000 0.989 488 E CA 1.346 57.768 56.400 0.037 0.000 0.800 488 E CB -0.368 29.329 29.700 -0.004 0.000 0.746 488 E HN 0.703 nan 8.360 nan 0.000 0.452 489 I N 0.925 121.530 120.570 0.058 0.000 2.179 489 I HA -0.311 3.860 4.170 0.001 0.000 0.242 489 I C 2.760 179.024 176.117 0.244 0.000 1.088 489 I CA 1.385 62.756 61.300 0.118 0.000 1.357 489 I CB -0.465 37.547 38.000 0.021 0.000 1.051 489 I HN 0.264 nan 8.210 nan 0.000 0.409 490 H N 0.776 119.932 119.070 0.144 0.000 2.321 490 H HA -0.248 4.308 4.556 0.001 0.000 0.300 490 H C 2.261 177.692 175.328 0.171 0.000 1.087 490 H CA 2.119 58.267 56.048 0.166 0.000 1.319 490 H CB 0.122 29.948 29.762 0.108 0.000 1.379 490 H HN 0.268 nan 8.280 nan 0.000 0.501 491 Q N 1.016 120.812 119.800 -0.005 0.000 2.077 491 Q HA -0.142 4.199 4.340 0.001 0.000 0.206 491 Q C 2.389 178.348 176.000 -0.068 0.000 0.989 491 Q CA 2.428 58.193 55.803 -0.062 0.000 0.853 491 Q CB -0.669 28.081 28.738 0.020 0.000 0.907 491 Q HN 0.535 nan 8.270 nan 0.000 0.418 492 A N -1.053 121.744 122.820 -0.038 0.000 1.898 492 A HA -0.076 4.245 4.320 0.001 0.000 0.216 492 A C 1.915 179.412 177.584 -0.144 0.000 1.181 492 A CA 1.241 53.215 52.037 -0.106 0.000 0.620 492 A CB -0.816 18.088 19.000 -0.159 0.000 0.819 492 A HN 0.460 nan 8.150 nan 0.000 0.442 493 F N 0.016 119.965 119.950 -0.003 0.000 2.186 493 F HA -0.082 4.445 4.527 0.001 0.000 0.299 493 F C 2.320 178.146 175.800 0.043 0.000 1.090 493 F CA 1.604 59.629 58.000 0.042 0.000 1.307 493 F CB -0.242 38.811 39.000 0.088 0.000 1.019 493 F HN 0.372 nan 8.300 nan 0.000 0.489 494 E N -0.105 120.131 120.200 0.061 0.000 2.038 494 E HA -0.216 4.135 4.350 0.001 0.000 0.195 494 E C 2.042 178.701 176.600 0.098 0.000 1.000 494 E CA 2.066 58.490 56.400 0.041 0.000 0.803 494 E CB -0.136 29.441 29.700 -0.205 0.000 0.750 494 E HN 0.285 nan 8.360 nan 0.000 0.448 495 T N 1.132 115.698 114.554 0.020 0.000 2.580 495 T HA -0.238 4.113 4.350 0.001 0.000 0.265 495 T C 1.932 176.648 174.700 0.027 0.000 1.063 495 T CA 2.038 64.141 62.100 0.007 0.000 1.170 495 T CB -0.286 68.566 68.868 -0.027 0.000 0.863 495 T HN 0.233 nan 8.240 nan 0.000 0.418 496 M N -0.015 119.600 119.600 0.026 0.000 2.106 496 M HA -0.080 4.401 4.480 0.001 0.000 0.259 496 M C 2.139 178.529 176.300 0.149 0.000 1.068 496 M CA 1.644 56.971 55.300 0.045 0.000 1.100 496 M CB -0.529 32.060 32.600 -0.018 0.000 1.351 496 M HN 0.205 nan 8.290 nan 0.000 0.404 497 F N 1.267 121.264 119.950 0.079 0.000 2.171 497 F HA -0.208 4.319 4.527 0.001 0.000 0.300 497 F C 2.289 178.118 175.800 0.048 0.000 1.090 497 F CA 1.700 59.759 58.000 0.098 0.000 1.293 497 F CB -0.466 38.629 39.000 0.158 0.000 1.013 497 F HN 0.142 nan 8.300 nan 0.000 0.486 498 Q N 0.038 119.762 119.800 -0.128 0.000 2.046 498 Q HA -0.189 4.151 4.340 0.001 0.000 0.200 498 Q C 2.169 178.061 176.000 -0.180 0.000 0.975 498 Q CA 1.970 57.630 55.803 -0.238 0.000 0.836 498 Q CB -0.270 28.407 28.738 -0.102 0.000 0.896 498 Q HN 0.519 nan 8.270 nan 0.000 0.428 499 E N 0.044 120.190 120.200 -0.090 0.000 2.077 499 E HA -0.157 4.194 4.350 0.001 0.000 0.193 499 E C 2.105 178.663 176.600 -0.071 0.000 0.989 499 E CA 1.104 57.464 56.400 -0.066 0.000 0.800 499 E CB -0.055 29.622 29.700 -0.037 0.000 0.746 499 E HN 0.102 nan 8.360 nan 0.000 0.452 500 S N 0.398 116.061 115.700 -0.061 0.000 2.419 500 S HA -0.078 4.392 4.470 0.001 0.000 0.233 500 S C 1.818 176.361 174.600 -0.095 0.000 1.016 500 S CA 0.600 58.775 58.200 -0.042 0.000 0.974 500 S CB -0.026 63.194 63.200 0.033 0.000 0.786 500 S HN 0.111 nan 8.310 nan 0.000 0.492 501 S N 0.589 116.166 115.700 -0.204 0.000 2.660 501 S HA 0.210 4.681 4.470 0.001 0.000 0.228 501 S C 1.087 175.603 174.600 -0.140 0.000 0.966 501 S CA 0.339 58.400 58.200 -0.232 0.000 0.940 501 S CB -0.193 62.751 63.200 -0.427 0.000 0.773 501 S HN 0.453 nan 8.310 nan 0.000 0.535 502 I N -0.755 119.755 120.570 -0.100 0.000 3.809 502 I HA 0.459 4.630 4.170 0.001 0.000 0.245 502 I C 0.873 176.962 176.117 -0.046 0.000 1.119 502 I CA 0.233 61.493 61.300 -0.067 0.000 1.597 502 I CB -0.076 37.888 38.000 -0.061 0.000 1.605 502 I HN 0.206 nan 8.210 nan 0.000 0.441 503 S N 0.000 115.676 115.700 -0.040 0.000 2.498 503 S HA 0.000 4.471 4.470 0.001 0.000 0.327 503 S CA 0.000 nan 58.200 nan 0.000 1.107 503 S CB 0.000 nan 63.200 nan 0.000 0.593 503 S HN 0.000 nan 8.310 nan 0.000 0.517