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 2gqg_1_A DATA FIRST_RESID 223 DATA SEQUENCE GAMDPSSPNY DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT DATA SEQUENCE LKEDTMEVEE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN DATA SEQUENCE LLDYLRECNR QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG DATA SEQUENCE ENHLVKVADF GLSRLMTGDT XTAHAGAKFP IKWTAPESLA YNKFSIKSDV DATA SEQUENCE WAFGVLLWEI ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM DATA SEQUENCE RACWQWNPSD RPSFAEIHQA FETMFQES 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 223 G HA2 0.000 nan 3.960 nan 0.000 0.244 223 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 223 G C 0.000 174.945 174.900 0.074 0.000 0.946 223 G CA 0.000 45.128 45.100 0.046 0.000 0.502 224 A N 2.760 125.622 122.820 0.070 0.000 1.958 224 A HA -0.109 4.211 4.320 -0.000 0.000 0.221 224 A C 2.312 179.989 177.584 0.154 0.000 1.178 224 A CA 1.869 53.960 52.037 0.090 0.000 0.642 224 A CB -0.254 18.771 19.000 0.042 0.000 0.816 224 A HN 0.591 nan 8.150 nan 0.000 0.453 225 M N 0.674 120.352 119.600 0.130 0.000 2.630 225 M HA 0.037 4.517 4.480 -0.000 0.000 0.254 225 M C -0.586 175.883 176.300 0.280 0.000 1.092 225 M CA 0.107 55.512 55.300 0.175 0.000 1.087 225 M CB -1.061 31.601 32.600 0.105 0.000 1.453 225 M HN 0.255 nan 8.290 nan 0.000 0.509 226 D N 1.148 121.676 120.400 0.214 0.000 2.168 226 D HA 0.220 4.860 4.640 -0.000 0.000 0.246 226 D C -1.549 174.694 176.300 -0.095 0.000 1.050 226 D CA -1.569 52.475 54.000 0.074 0.000 0.857 226 D CB 1.446 42.260 40.800 0.023 0.000 1.169 226 D HN 0.010 nan 8.370 nan 0.000 0.453 227 P HA -0.140 nan 4.420 nan 0.000 0.218 227 P C 1.060 178.142 177.300 -0.362 0.000 1.148 227 P CA 0.965 63.569 63.100 -0.827 0.000 0.822 227 P CB 0.396 31.739 31.700 -0.596 0.000 0.784 228 S N -0.174 115.418 115.700 -0.180 0.000 2.402 228 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 228 S C 1.347 175.926 174.600 -0.036 0.000 1.021 228 S CA 0.415 58.562 58.200 -0.088 0.000 0.974 228 S CB -0.788 62.379 63.200 -0.055 0.000 0.800 228 S HN 0.294 nan 8.310 nan 0.000 0.484 229 S N 2.237 117.936 115.700 -0.001 0.000 2.559 229 S HA 0.035 4.505 4.470 -0.000 0.000 0.282 229 S C -1.245 173.401 174.600 0.077 0.000 1.336 229 S CA -0.914 57.319 58.200 0.055 0.000 1.037 229 S CB 0.682 63.945 63.200 0.106 0.000 0.853 229 S HN 0.168 nan 8.310 nan 0.000 0.523 230 P HA 0.108 nan 4.420 nan 0.000 0.239 230 P C 0.128 177.473 177.300 0.074 0.000 1.188 230 P CA 0.423 63.559 63.100 0.060 0.000 0.794 230 P CB 0.097 31.820 31.700 0.037 0.000 0.937 231 N N -0.680 118.068 118.700 0.079 0.000 2.276 231 N HA 0.009 4.749 4.740 -0.000 0.000 0.212 231 N C 0.038 175.594 175.510 0.076 0.000 1.127 231 N CA -0.282 52.804 53.050 0.060 0.000 0.834 231 N CB -0.247 38.263 38.487 0.038 0.000 1.014 231 N HN 0.228 nan 8.380 nan 0.000 0.491 232 Y N 1.997 122.300 120.300 0.004 0.000 2.511 232 Y HA 0.080 4.630 4.550 -0.000 0.000 0.332 232 Y C -0.139 175.764 175.900 0.006 0.000 1.177 232 Y CA 0.146 58.247 58.100 0.003 0.000 1.422 232 Y CB 0.500 38.958 38.460 -0.003 0.000 1.271 232 Y HN -0.075 nan 8.280 nan 0.000 0.550 233 D N 5.550 125.471 120.400 -0.799 0.000 2.686 233 D HA 0.117 4.757 4.640 -0.000 0.000 0.249 233 D C 0.184 176.019 176.300 -0.776 0.000 1.260 233 D CA -0.593 53.093 54.000 -0.525 0.000 0.910 233 D CB 1.338 42.009 40.800 -0.216 0.000 1.323 233 D HN 0.779 nan 8.370 nan 0.000 0.561 234 K N 2.021 122.067 120.400 -0.589 0.000 2.360 234 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 234 K C 0.903 177.230 176.600 -0.455 0.000 1.046 234 K CA 0.773 56.773 56.287 -0.480 0.000 0.945 234 K CB -0.016 32.267 32.500 -0.362 0.000 0.750 234 K HN 0.367 nan 8.250 nan 0.000 0.464 235 W N 1.816 123.021 121.300 -0.158 0.000 3.139 235 W HA 0.175 4.835 4.660 -0.000 0.000 0.260 235 W C 0.254 176.694 176.519 -0.132 0.000 1.312 235 W CA -0.638 56.636 57.345 -0.118 0.000 1.606 235 W CB 0.492 29.887 29.460 -0.109 0.000 1.118 235 W HN -0.074 nan 8.180 nan 0.000 0.675 236 E N 1.812 122.004 120.200 -0.012 0.000 2.223 236 E HA 0.170 4.520 4.350 -0.000 0.000 0.282 236 E C -0.067 176.518 176.600 -0.026 0.000 1.046 236 E CA 0.011 56.387 56.400 -0.040 0.000 0.857 236 E CB 0.561 30.197 29.700 -0.106 0.000 1.055 236 E HN 0.179 nan 8.360 nan 0.000 0.409 237 M N 1.130 120.732 119.600 0.004 0.000 2.602 237 M HA 0.462 4.942 4.480 -0.000 0.000 0.312 237 M C 0.050 176.381 176.300 0.052 0.000 1.181 237 M CA -0.964 54.357 55.300 0.035 0.000 0.910 237 M CB 1.927 34.516 32.600 -0.018 0.000 1.723 237 M HN -0.097 nan 8.290 nan 0.000 0.459 238 E N 2.523 122.783 120.200 0.100 0.000 2.498 238 E HA -0.004 4.346 4.350 -0.000 0.000 0.252 238 E C 0.636 177.291 176.600 0.091 0.000 1.025 238 E CA 0.444 56.900 56.400 0.093 0.000 0.938 238 E CB 0.513 30.284 29.700 0.119 0.000 0.947 238 E HN 0.850 nan 8.360 nan 0.000 0.478 239 R N 2.717 123.251 120.500 0.057 0.000 2.117 239 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 239 R C 1.505 177.860 176.300 0.093 0.000 1.143 239 R CA 1.970 58.106 56.100 0.060 0.000 0.968 239 R CB -0.194 30.096 30.300 -0.016 0.000 0.863 239 R HN 0.536 nan 8.270 nan 0.000 0.444 240 T N -2.629 111.971 114.554 0.077 0.000 3.215 240 T HA 0.012 4.362 4.350 -0.000 0.000 0.254 240 T C 0.549 175.313 174.700 0.107 0.000 1.149 240 T CA 0.763 62.910 62.100 0.078 0.000 1.042 240 T CB 0.097 68.996 68.868 0.053 0.000 0.966 240 T HN 0.137 nan 8.240 nan 0.000 0.534 241 D N 0.053 120.546 120.400 0.156 0.000 2.350 241 D HA 0.306 4.946 4.640 -0.000 0.000 0.213 241 D C -0.277 176.203 176.300 0.300 0.000 1.031 241 D CA 0.020 54.169 54.000 0.247 0.000 0.861 241 D CB 0.203 41.232 40.800 0.382 0.000 0.926 241 D HN 0.390 nan 8.370 nan 0.000 0.520 242 I N -0.133 120.553 120.570 0.192 0.000 2.530 242 I HA 0.259 4.429 4.170 -0.000 0.000 0.297 242 I C -0.042 176.135 176.117 0.100 0.000 1.011 242 I CA -0.510 60.882 61.300 0.153 0.000 1.107 242 I CB 2.280 40.336 38.000 0.093 0.000 1.285 242 I HN -0.354 nan 8.210 nan 0.000 0.436 243 T N 6.268 120.863 114.554 0.070 0.000 2.797 243 T HA 0.474 4.824 4.350 -0.000 0.000 0.279 243 T C -0.178 174.515 174.700 -0.012 0.000 0.991 243 T CA -0.583 61.534 62.100 0.028 0.000 0.979 243 T CB 0.947 69.829 68.868 0.025 0.000 0.943 243 T HN 0.205 nan 8.240 nan 0.000 0.444 244 M N 4.198 123.774 119.600 -0.040 0.000 2.206 244 M HA 0.332 4.811 4.480 -0.000 0.000 0.353 244 M C 0.547 176.836 176.300 -0.017 0.000 1.242 244 M CA -0.275 54.981 55.300 -0.072 0.000 1.179 244 M CB 0.070 32.547 32.600 -0.205 0.000 1.374 244 M HN 0.544 nan 8.290 nan 0.000 0.427 245 K N 1.156 121.552 120.400 -0.005 0.000 3.290 245 K HA 0.269 4.589 4.320 -0.000 0.000 0.271 245 K C 0.286 176.874 176.600 -0.020 0.000 1.071 245 K CA -0.608 55.635 56.287 -0.073 0.000 1.609 245 K CB 0.071 32.508 32.500 -0.106 0.000 2.191 245 K HN 0.469 nan 8.250 nan 0.000 0.698 246 H N 2.150 121.239 119.070 0.032 0.000 3.001 246 H HA -0.026 4.530 4.556 -0.000 0.000 0.334 246 H C 0.041 175.355 175.328 -0.023 0.000 1.034 246 H CA 0.676 56.731 56.048 0.012 0.000 1.420 246 H CB 0.486 30.237 29.762 -0.017 0.000 1.405 246 H HN 0.257 nan 8.280 nan 0.000 0.593 247 K N 2.942 123.341 120.400 -0.001 0.000 2.218 247 K HA 0.140 4.460 4.320 -0.000 0.000 0.276 247 K C 0.528 177.010 176.600 -0.196 0.000 1.022 247 K CA -0.374 55.675 56.287 -0.398 0.000 0.946 247 K CB 0.507 32.689 32.500 -0.529 0.000 1.000 247 K HN 0.529 nan 8.250 nan 0.000 0.468 248 L N 3.074 124.169 121.223 -0.213 0.000 2.642 248 L HA 0.172 4.512 4.340 -0.000 0.000 0.233 248 L C 1.796 178.624 176.870 -0.071 0.000 1.077 248 L CA 0.111 54.913 54.840 -0.064 0.000 0.879 248 L CB -0.211 41.877 42.059 0.048 0.000 1.151 248 L HN 1.076 nan 8.230 nan 0.000 0.495 249 G N 1.207 109.933 108.800 -0.124 0.000 4.097 249 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.300 249 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.300 249 G C 1.297 176.166 174.900 -0.051 0.000 0.851 249 G CA 1.408 46.465 45.100 -0.072 0.000 0.716 249 G HN 0.528 nan 8.290 nan 0.000 1.485 250 G N -1.722 107.050 108.800 -0.046 0.000 2.413 250 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.259 250 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.259 250 G C 1.296 176.174 174.900 -0.036 0.000 1.003 250 G CA 1.857 46.936 45.100 -0.035 0.000 0.629 250 G HN 1.822 nan 8.290 nan 0.000 0.548 251 G N -1.608 107.161 108.800 -0.051 0.000 3.434 251 G HA2 0.526 4.486 3.960 -0.000 0.000 0.192 251 G HA3 0.526 4.486 3.960 -0.000 0.000 0.192 251 G C 0.796 175.672 174.900 -0.040 0.000 1.704 251 G CA 1.001 46.056 45.100 -0.075 0.000 0.936 251 G HN 0.510 nan 8.290 nan 0.000 0.623 252 Q N -1.729 118.043 119.800 -0.046 0.000 2.101 252 Q HA 0.246 4.586 4.340 -0.000 0.000 0.236 252 Q C 1.693 177.787 176.000 0.156 0.000 0.772 252 Q CA -0.237 55.588 55.803 0.037 0.000 0.944 252 Q CB 0.940 29.691 28.738 0.022 0.000 1.171 252 Q HN 0.650 nan 8.270 nan 0.000 0.463 253 Y N 1.399 121.706 120.300 0.011 0.000 2.365 253 Y HA -0.210 4.340 4.550 0.000 0.000 0.287 253 Y C 1.413 177.347 175.900 0.056 0.000 1.162 253 Y CA 0.643 58.757 58.100 0.022 0.000 1.260 253 Y CB 0.323 38.794 38.460 0.017 0.000 0.976 253 Y HN 0.287 nan 8.280 nan 0.000 0.548 254 G N 0.041 108.968 108.800 0.212 0.000 2.318 254 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.367 254 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.367 254 G C -1.303 173.676 174.900 0.132 0.000 1.260 254 G CA -0.967 44.228 45.100 0.159 0.000 1.055 254 G HN 0.047 nan 8.290 nan 0.000 0.484 255 E N 0.417 120.698 120.200 0.136 0.000 1.842 255 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 255 E C 0.451 177.164 176.600 0.188 0.000 1.171 255 E CA -0.044 56.441 56.400 0.140 0.000 1.127 255 E CB 0.564 30.382 29.700 0.198 0.000 1.100 255 E HN 0.588 nan 8.360 nan 0.000 0.456 256 V N 2.989 122.962 119.914 0.097 0.000 2.498 256 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 256 V C -0.297 175.795 176.094 -0.003 0.000 1.048 256 V CA -0.495 61.880 62.300 0.126 0.000 0.967 256 V CB 0.044 31.960 31.823 0.156 0.000 0.988 256 V HN 0.407 nan 8.190 nan 0.000 0.473 257 Y N 1.796 122.106 120.300 0.016 0.000 2.562 257 Y HA 0.491 5.041 4.550 0.000 0.000 0.343 257 Y C 0.305 176.193 175.900 -0.021 0.000 1.025 257 Y CA -0.900 57.190 58.100 -0.015 0.000 1.082 257 Y CB 1.677 40.082 38.460 -0.091 0.000 1.264 257 Y HN 0.615 nan 8.280 nan 0.000 0.478 258 E N 0.543 120.802 120.200 0.098 0.000 2.242 258 E HA 0.667 5.016 4.350 -0.000 0.000 0.275 258 E C -0.538 176.018 176.600 -0.074 0.000 1.002 258 E CA -0.421 55.917 56.400 -0.103 0.000 0.841 258 E CB 1.274 30.860 29.700 -0.191 0.000 1.109 258 E HN 0.882 nan 8.360 nan 0.000 0.394 259 G N 0.887 109.597 108.800 -0.150 0.000 2.663 259 G HA2 0.486 4.446 3.960 -0.000 0.000 0.299 259 G HA3 0.486 4.446 3.960 -0.000 0.000 0.299 259 G C -1.613 173.261 174.900 -0.043 0.000 1.372 259 G CA -0.483 44.575 45.100 -0.071 0.000 0.781 259 G HN 0.434 nan 8.290 nan 0.000 0.491 260 V N -0.160 119.772 119.914 0.030 0.000 2.638 260 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 260 V C -1.303 174.927 176.094 0.227 0.000 1.052 260 V CA -0.604 61.758 62.300 0.104 0.000 0.885 260 V CB 2.225 34.089 31.823 0.068 0.000 0.999 260 V HN 0.723 nan 8.190 nan 0.000 0.424 261 W N 5.358 126.699 121.300 0.067 0.000 1.978 261 W HA 0.413 5.073 4.660 -0.000 0.000 0.373 261 W C 1.211 177.789 176.519 0.100 0.000 0.813 261 W CA -1.574 55.837 57.345 0.110 0.000 1.571 261 W CB 0.012 29.579 29.460 0.178 0.000 1.746 261 W HN 0.730 nan 8.180 nan 0.000 0.302 262 K N 1.843 122.374 120.400 0.218 0.000 2.117 262 K HA -0.377 3.943 4.320 -0.000 0.000 0.215 262 K C 1.843 178.347 176.600 -0.160 0.000 1.053 262 K CA 2.350 58.658 56.287 0.035 0.000 0.935 262 K CB -0.074 32.450 32.500 0.040 0.000 0.719 262 K HN 0.087 nan 8.250 nan 0.000 0.460 263 K N 0.317 120.506 120.400 -0.353 0.000 2.207 263 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 263 K C 0.726 176.686 176.600 -1.067 0.000 1.046 263 K CA 1.781 57.577 56.287 -0.819 0.000 0.929 263 K CB -0.051 31.700 32.500 -1.249 0.000 0.720 263 K HN 0.399 nan 8.250 nan 0.000 0.463 264 Y N -2.045 118.015 120.300 -0.399 0.000 2.767 264 Y HA 0.341 4.891 4.550 -0.000 0.000 0.254 264 Y C 0.232 176.063 175.900 -0.114 0.000 1.133 264 Y CA -0.179 57.764 58.100 -0.261 0.000 1.225 264 Y CB 0.274 38.531 38.460 -0.338 0.000 1.312 264 Y HN -0.113 nan 8.280 nan 0.000 0.560 265 S N 1.298 117.022 115.700 0.040 0.000 3.477 265 S HA -0.186 4.284 4.470 -0.000 0.000 0.357 265 S C -0.012 174.656 174.600 0.113 0.000 1.083 265 S CA 0.480 58.720 58.200 0.067 0.000 1.042 265 S CB -1.019 62.202 63.200 0.034 0.000 0.911 265 S HN 0.452 nan 8.310 nan 0.000 0.490 266 L N 2.555 123.889 121.223 0.185 0.000 2.265 266 L HA 0.331 4.671 4.340 -0.000 0.000 0.288 266 L C 0.493 177.490 176.870 0.213 0.000 1.058 266 L CA 0.198 55.161 54.840 0.205 0.000 0.809 266 L CB 0.869 43.081 42.059 0.255 0.000 1.179 266 L HN 0.155 nan 8.230 nan 0.000 0.429 267 T N 4.967 119.605 114.554 0.139 0.000 2.928 267 T HA 0.370 4.720 4.350 -0.000 0.000 0.305 267 T C 0.127 174.898 174.700 0.119 0.000 1.035 267 T CA -0.095 62.042 62.100 0.063 0.000 1.145 267 T CB 0.863 69.736 68.868 0.009 0.000 0.963 267 T HN 0.580 nan 8.240 nan 0.000 0.545 268 V N -0.526 119.411 119.914 0.038 0.000 3.114 268 V HA 0.975 5.095 4.120 -0.000 0.000 0.308 268 V C -0.573 175.566 176.094 0.075 0.000 1.168 268 V CA -1.600 60.765 62.300 0.109 0.000 1.015 268 V CB 1.720 33.594 31.823 0.084 0.000 1.050 268 V HN 1.020 nan 8.190 nan 0.000 0.433 269 A N 1.796 124.729 122.820 0.187 0.000 2.312 269 A HA 0.914 5.234 4.320 -0.000 0.000 0.326 269 A C -0.593 177.046 177.584 0.092 0.000 1.172 269 A CA -0.678 51.486 52.037 0.211 0.000 0.821 269 A CB 1.428 20.604 19.000 0.294 0.000 1.166 269 A HN 1.539 nan 8.150 nan 0.000 0.493 270 V N 2.151 122.110 119.914 0.075 0.000 2.638 270 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 270 V C -0.181 175.961 176.094 0.080 0.000 1.052 270 V CA -0.709 61.590 62.300 -0.001 0.000 0.885 270 V CB 1.835 33.540 31.823 -0.196 0.000 0.999 270 V HN 0.944 nan 8.190 nan 0.000 0.424 271 K N 2.493 122.969 120.400 0.126 0.000 2.274 271 K HA 0.703 5.023 4.320 -0.000 0.000 0.262 271 K C -0.493 176.314 176.600 0.346 0.000 0.961 271 K CA -0.266 56.166 56.287 0.243 0.000 0.833 271 K CB 1.626 34.280 32.500 0.257 0.000 1.102 271 K HN 0.805 nan 8.250 nan 0.000 0.436 272 T N 3.037 117.749 114.554 0.264 0.000 2.952 272 T HA 0.453 4.803 4.350 -0.000 0.000 0.286 272 T C -1.163 173.480 174.700 -0.094 0.000 1.024 272 T CA -0.728 61.483 62.100 0.184 0.000 1.029 272 T CB 1.142 70.108 68.868 0.164 0.000 1.094 272 T HN 0.444 nan 8.240 nan 0.000 0.515 273 L N 1.260 122.293 121.223 -0.316 0.000 2.381 273 L HA 0.637 4.977 4.340 -0.000 0.000 0.268 273 L C -0.554 176.152 176.870 -0.273 0.000 0.997 273 L CA -0.448 54.077 54.840 -0.526 0.000 0.818 273 L CB 1.494 42.948 42.059 -1.009 0.000 1.310 273 L HN 0.536 nan 8.230 nan 0.000 0.416 274 K N 1.893 122.177 120.400 -0.194 0.000 2.450 274 K HA 0.347 4.667 4.320 -0.000 0.000 0.248 274 K C 0.354 176.874 176.600 -0.134 0.000 1.056 274 K CA -0.638 55.571 56.287 -0.130 0.000 0.974 274 K CB 1.127 33.587 32.500 -0.066 0.000 1.334 274 K HN 0.714 nan 8.250 nan 0.000 0.516 275 E N 1.273 121.414 120.200 -0.099 0.000 1.983 275 E HA -0.288 4.062 4.350 -0.000 0.000 0.208 275 E C 1.294 177.855 176.600 -0.066 0.000 1.006 275 E CA 1.929 58.278 56.400 -0.086 0.000 0.872 275 E CB -0.130 29.533 29.700 -0.062 0.000 0.806 275 E HN 0.622 nan 8.360 nan 0.000 0.510 276 D N -0.758 119.616 120.400 -0.044 0.000 2.083 276 D HA -0.207 4.432 4.640 -0.000 0.000 0.199 276 D C 1.750 178.034 176.300 -0.025 0.000 0.980 276 D CA 2.460 56.442 54.000 -0.029 0.000 0.851 276 D CB -0.730 40.058 40.800 -0.019 0.000 0.997 276 D HN 0.426 nan 8.370 nan 0.000 0.449 277 T N -0.444 114.097 114.554 -0.021 0.000 4.774 277 T HA -0.348 4.002 4.350 -0.000 0.000 0.209 277 T C 0.798 175.501 174.700 0.004 0.000 1.556 277 T CA 2.996 65.090 62.100 -0.010 0.000 1.258 277 T CB -0.584 68.269 68.868 -0.025 0.000 1.317 277 T HN 0.517 nan 8.240 nan 0.000 0.618 278 M N 0.042 119.641 119.600 -0.002 0.000 2.471 278 M HA 0.527 5.007 4.480 -0.000 0.000 0.284 278 M C -1.732 174.589 176.300 0.036 0.000 1.203 278 M CA -0.821 54.498 55.300 0.032 0.000 0.915 278 M CB 1.939 34.584 32.600 0.076 0.000 1.734 278 M HN 0.202 nan 8.290 nan 0.000 0.485 279 E N 1.636 121.869 120.200 0.055 0.000 2.398 279 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 279 E C 0.729 177.405 176.600 0.126 0.000 1.046 279 E CA -0.227 56.213 56.400 0.066 0.000 0.908 279 E CB 0.639 30.371 29.700 0.054 0.000 0.963 279 E HN 0.489 nan 8.360 nan 0.000 0.431 280 V N 2.022 122.025 119.914 0.149 0.000 2.407 280 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 280 V C 2.137 178.360 176.094 0.215 0.000 1.055 280 V CA 2.035 64.490 62.300 0.258 0.000 1.049 280 V CB -0.494 31.526 31.823 0.327 0.000 0.662 280 V HN 0.770 nan 8.190 nan 0.000 0.455 281 E N 0.467 120.743 120.200 0.128 0.000 2.204 281 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 281 E C 2.080 178.724 176.600 0.073 0.000 0.989 281 E CA 1.492 57.938 56.400 0.077 0.000 0.824 281 E CB 0.175 29.904 29.700 0.047 0.000 0.756 281 E HN 0.685 nan 8.360 nan 0.000 0.477 282 E N -0.536 119.726 120.200 0.104 0.000 2.122 282 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 282 E C 1.771 178.450 176.600 0.132 0.000 0.977 282 E CA 0.550 57.006 56.400 0.094 0.000 0.820 282 E CB -0.537 29.218 29.700 0.093 0.000 0.770 282 E HN 0.254 nan 8.360 nan 0.000 0.462 283 F N 0.152 120.125 119.950 0.038 0.000 2.146 283 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 283 F C 1.605 177.419 175.800 0.023 0.000 1.096 283 F CA 0.917 58.945 58.000 0.047 0.000 1.275 283 F CB -0.192 38.866 39.000 0.097 0.000 1.008 283 F HN 0.098 nan 8.300 nan 0.000 0.480 284 L N 0.623 121.837 121.223 -0.016 0.000 2.376 284 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 284 L C 2.206 178.974 176.870 -0.171 0.000 1.133 284 L CA 1.192 55.932 54.840 -0.167 0.000 0.816 284 L CB -1.203 40.820 42.059 -0.060 0.000 0.933 284 L HN 0.085 nan 8.230 nan 0.000 0.449 285 K N 0.384 120.720 120.400 -0.107 0.000 2.044 285 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 285 K C 2.086 178.611 176.600 -0.124 0.000 1.049 285 K CA 1.886 58.119 56.287 -0.090 0.000 0.927 285 K CB -0.188 32.283 32.500 -0.048 0.000 0.713 285 K HN 0.410 nan 8.250 nan 0.000 0.443 286 E N -0.760 119.344 120.200 -0.161 0.000 2.085 286 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 286 E C 1.747 178.233 176.600 -0.191 0.000 0.994 286 E CA 1.183 57.495 56.400 -0.147 0.000 0.801 286 E CB -0.224 29.368 29.700 -0.181 0.000 0.743 286 E HN 0.421 nan 8.360 nan 0.000 0.453 287 A N 1.231 123.887 122.820 -0.273 0.000 1.898 287 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 287 A C 2.432 179.822 177.584 -0.323 0.000 1.181 287 A CA 1.756 53.604 52.037 -0.315 0.000 0.620 287 A CB -0.851 17.956 19.000 -0.322 0.000 0.819 287 A HN 0.421 nan 8.150 nan 0.000 0.442 288 A N -0.487 122.190 122.820 -0.239 0.000 1.892 288 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 288 A C 2.251 179.728 177.584 -0.179 0.000 1.188 288 A CA 2.048 53.967 52.037 -0.195 0.000 0.631 288 A CB -1.060 17.867 19.000 -0.122 0.000 0.822 288 A HN 0.429 nan 8.150 nan 0.000 0.447 289 V N -0.150 119.677 119.914 -0.145 0.000 2.343 289 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 289 V C 2.590 178.535 176.094 -0.248 0.000 1.051 289 V CA 2.224 64.466 62.300 -0.097 0.000 1.036 289 V CB -0.652 31.143 31.823 -0.047 0.000 0.654 289 V HN 0.595 nan 8.190 nan 0.000 0.451 290 M N -0.820 118.567 119.600 -0.355 0.000 2.460 290 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 290 M C 1.946 177.943 176.300 -0.505 0.000 1.071 290 M CA 1.372 56.384 55.300 -0.480 0.000 1.096 290 M CB -0.382 31.966 32.600 -0.420 0.000 1.408 290 M HN 0.258 nan 8.290 nan 0.000 0.463 291 K N -0.019 120.062 120.400 -0.532 0.000 2.366 291 K HA -0.049 4.271 4.320 -0.000 0.000 0.198 291 K C 1.214 177.698 176.600 -0.193 0.000 1.044 291 K CA 0.584 56.513 56.287 -0.597 0.000 0.973 291 K CB 0.205 32.323 32.500 -0.638 0.000 0.767 291 K HN 0.200 nan 8.250 nan 0.000 0.475 292 E N 0.596 120.699 120.200 -0.162 0.000 2.498 292 E HA 0.125 4.474 4.350 -0.000 0.000 0.203 292 E C 0.340 176.855 176.600 -0.142 0.000 1.013 292 E CA 0.112 56.478 56.400 -0.057 0.000 0.927 292 E CB 0.467 30.209 29.700 0.069 0.000 1.012 292 E HN 0.379 nan 8.360 nan 0.000 0.482 293 I N -2.408 118.019 120.570 -0.238 0.000 2.646 293 I HA 0.569 4.739 4.170 -0.000 0.000 0.299 293 I C -0.574 175.452 176.117 -0.152 0.000 1.036 293 I CA -1.009 60.163 61.300 -0.212 0.000 1.074 293 I CB 2.398 40.133 38.000 -0.440 0.000 1.258 293 I HN -0.320 nan 8.210 nan 0.000 0.430 294 K N 3.654 123.990 120.400 -0.108 0.000 2.619 294 K HA 0.492 4.812 4.320 -0.000 0.000 0.251 294 K C -2.046 174.309 176.600 -0.409 0.000 0.987 294 K CA -0.602 55.577 56.287 -0.180 0.000 0.844 294 K CB 1.624 34.093 32.500 -0.053 0.000 1.237 294 K HN 0.978 nan 8.250 nan 0.000 0.447 295 H N 3.652 122.430 119.070 -0.486 0.000 3.085 295 H HA 0.245 4.801 4.556 -0.000 0.000 0.356 295 H C -2.219 172.936 175.328 -0.288 0.000 1.178 295 H CA -1.187 54.533 56.048 -0.546 0.000 1.214 295 H CB 2.073 31.330 29.762 -0.842 0.000 1.881 295 H HN 0.337 nan 8.280 nan 0.000 0.538 296 P HA -0.127 nan 4.420 nan 0.000 0.221 296 P C 0.042 177.262 177.300 -0.134 0.000 1.145 296 P CA 1.078 64.005 63.100 -0.288 0.000 0.795 296 P CB 0.450 31.963 31.700 -0.313 0.000 0.775 297 N N -0.442 118.265 118.700 0.012 0.000 2.238 297 N HA 0.194 4.934 4.740 -0.000 0.000 0.222 297 N C 0.041 175.594 175.510 0.071 0.000 1.133 297 N CA 0.076 53.174 53.050 0.080 0.000 0.854 297 N CB 0.705 39.263 38.487 0.118 0.000 1.041 297 N HN 0.264 nan 8.380 nan 0.000 0.510 298 L N 1.083 122.340 121.223 0.055 0.000 2.356 298 L HA 0.403 4.743 4.340 -0.000 0.000 0.277 298 L C 0.010 176.927 176.870 0.079 0.000 0.996 298 L CA -0.921 53.976 54.840 0.094 0.000 0.822 298 L CB 2.655 44.706 42.059 -0.012 0.000 1.256 298 L HN -0.268 nan 8.230 nan 0.000 0.413 299 V N 2.734 122.748 119.914 0.167 0.000 2.539 299 V HA -0.123 3.997 4.120 -0.000 0.000 0.300 299 V C 0.415 176.549 176.094 0.067 0.000 1.019 299 V CA 0.254 62.620 62.300 0.111 0.000 1.160 299 V CB 0.631 32.532 31.823 0.131 0.000 0.901 299 V HN 0.725 nan 8.190 nan 0.000 0.481 300 Q N 4.331 124.141 119.800 0.017 0.000 2.267 300 Q HA 0.408 4.748 4.340 -0.000 0.000 0.255 300 Q C -0.765 175.228 176.000 -0.010 0.000 0.923 300 Q CA -0.416 55.380 55.803 -0.012 0.000 0.925 300 Q CB 1.378 30.121 28.738 0.008 0.000 1.195 300 Q HN 0.657 nan 8.270 nan 0.000 0.417 301 L N 5.014 126.194 121.223 -0.073 0.000 2.380 301 L HA 0.208 4.548 4.340 -0.000 0.000 0.273 301 L C -0.494 176.424 176.870 0.080 0.000 1.138 301 L CA 0.714 55.490 54.840 -0.107 0.000 0.832 301 L CB 0.444 42.269 42.059 -0.389 0.000 1.124 301 L HN 0.988 nan 8.230 nan 0.000 0.454 302 L N 4.192 125.458 121.223 0.073 0.000 2.642 302 L HA 0.552 4.892 4.340 -0.000 0.000 0.233 302 L C 0.835 177.761 176.870 0.094 0.000 1.077 302 L CA 0.344 55.237 54.840 0.087 0.000 0.879 302 L CB 0.217 42.216 42.059 -0.100 0.000 1.151 302 L HN 0.854 nan 8.230 nan 0.000 0.495 303 G N 0.070 108.926 108.800 0.093 0.000 2.313 303 G HA2 0.408 4.368 3.960 -0.000 0.000 0.296 303 G HA3 0.408 4.368 3.960 -0.000 0.000 0.296 303 G C -1.833 173.091 174.900 0.040 0.000 1.356 303 G CA -0.025 45.147 45.100 0.120 0.000 0.833 303 G HN -0.115 nan 8.290 nan 0.000 0.552 304 V N -3.756 116.191 119.914 0.054 0.000 3.078 304 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 304 V C -0.488 175.627 176.094 0.035 0.000 1.138 304 V CA -1.117 61.203 62.300 0.035 0.000 1.007 304 V CB 1.597 33.406 31.823 -0.023 0.000 1.045 304 V HN 1.268 nan 8.190 nan 0.000 0.432 305 C N 2.992 122.332 119.300 0.066 0.000 2.437 305 C HA 0.781 5.241 4.460 -0.000 0.000 0.307 305 C C 0.943 175.920 174.990 -0.022 0.000 1.093 305 C CA 0.423 59.448 59.018 0.012 0.000 1.463 305 C CB -0.073 27.644 27.740 -0.039 0.000 1.926 305 C HN 1.237 nan 8.230 nan 0.000 0.420 306 T N 0.415 114.870 114.554 -0.166 0.000 2.849 306 T HA 0.756 5.106 4.350 -0.000 0.000 0.272 306 T C 0.835 175.498 174.700 -0.061 0.000 1.046 306 T CA -0.210 61.590 62.100 -0.500 0.000 0.983 306 T CB 0.823 69.348 68.868 -0.571 0.000 1.721 306 T HN 0.732 nan 8.240 nan 0.000 0.594 307 R N 0.270 120.765 120.500 -0.009 0.000 2.376 307 R HA -0.165 4.175 4.340 -0.000 0.000 0.082 307 R C 0.643 177.098 176.300 0.257 0.000 0.917 307 R CA 1.327 57.499 56.100 0.119 0.000 1.718 307 R CB -2.085 28.242 30.300 0.046 0.000 0.497 307 R HN 0.972 nan 8.270 nan 0.000 0.695 308 E N 3.627 123.935 120.200 0.179 0.000 2.405 308 E HA 0.370 4.720 4.350 -0.000 0.000 0.253 308 E C -2.158 174.435 176.600 -0.012 0.000 1.257 308 E CA -1.449 54.993 56.400 0.070 0.000 0.960 308 E CB 0.208 29.906 29.700 -0.004 0.000 1.077 308 E HN 0.049 nan 8.360 nan 0.000 0.512 309 P HA -0.072 nan 4.420 nan 0.000 0.277 309 P C -2.404 174.631 177.300 -0.443 0.000 1.309 309 P CA -0.265 62.641 63.100 -0.323 0.000 0.908 309 P CB -0.872 30.709 31.700 -0.197 0.000 1.178 310 P HA -0.185 nan 4.420 nan 0.000 0.094 310 P C -0.709 176.433 177.300 -0.263 0.000 0.730 310 P CA 1.051 63.968 63.100 -0.305 0.000 1.053 310 P CB -1.093 30.528 31.700 -0.132 0.000 1.671 311 F N 2.269 122.135 119.950 -0.139 0.000 2.459 311 F HA 0.269 4.796 4.527 -0.000 0.000 0.346 311 F C 1.319 177.259 175.800 0.232 0.000 1.128 311 F CA -0.068 57.905 58.000 -0.046 0.000 1.268 311 F CB -0.014 39.034 39.000 0.080 0.000 1.161 311 F HN 0.223 nan 8.300 nan 0.000 0.583 312 Y N 1.610 122.117 120.300 0.344 0.000 2.549 312 Y HA 0.675 5.225 4.550 0.000 0.000 0.339 312 Y C -0.204 175.844 175.900 0.247 0.000 1.053 312 Y CA -1.339 56.917 58.100 0.261 0.000 1.105 312 Y CB 2.373 40.903 38.460 0.117 0.000 1.258 312 Y HN 0.169 nan 8.280 nan 0.000 0.478 313 I N 3.718 124.495 120.570 0.346 0.000 2.497 313 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 313 I C -1.078 175.077 176.117 0.063 0.000 1.060 313 I CA -0.346 61.018 61.300 0.107 0.000 1.071 313 I CB 1.602 39.570 38.000 -0.053 0.000 1.216 313 I HN 0.374 nan 8.210 nan 0.000 0.442 314 I N 5.824 126.404 120.570 0.017 0.000 2.359 314 I HA 0.477 4.647 4.170 -0.000 0.000 0.294 314 I C 0.428 176.526 176.117 -0.031 0.000 0.987 314 I CA -0.194 61.092 61.300 -0.024 0.000 1.225 314 I CB 1.869 39.809 38.000 -0.100 0.000 1.366 314 I HN 0.573 nan 8.210 nan 0.000 0.466 315 T N 1.174 115.732 114.554 0.007 0.000 2.804 315 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 315 T C -0.520 174.226 174.700 0.077 0.000 1.099 315 T CA -1.067 61.049 62.100 0.027 0.000 1.011 315 T CB 1.470 70.354 68.868 0.028 0.000 1.291 315 T HN 0.633 nan 8.240 nan 0.000 0.523 316 E N 0.370 120.622 120.200 0.086 0.000 2.418 316 E HA 0.322 4.672 4.350 -0.000 0.000 0.261 316 E C -1.109 175.597 176.600 0.177 0.000 1.070 316 E CA -0.792 55.684 56.400 0.127 0.000 0.931 316 E CB 0.286 30.038 29.700 0.087 0.000 0.954 316 E HN 0.483 nan 8.360 nan 0.000 0.439 317 F N 2.649 122.625 119.950 0.043 0.000 2.410 317 F HA 0.271 4.798 4.527 -0.000 0.000 0.349 317 F C -0.626 175.190 175.800 0.027 0.000 1.117 317 F CA -1.268 56.755 58.000 0.038 0.000 1.104 317 F CB 1.040 40.065 39.000 0.042 0.000 1.122 317 F HN 0.339 nan 8.300 nan 0.000 0.483 318 M N 6.357 125.571 119.600 -0.644 0.000 2.063 318 M HA 0.151 4.631 4.480 -0.000 0.000 0.348 318 M C 1.269 177.000 176.300 -0.949 0.000 1.180 318 M CA -0.103 54.870 55.300 -0.544 0.000 1.059 318 M CB 0.458 32.891 32.600 -0.278 0.000 1.544 318 M HN 0.674 nan 8.290 nan 0.000 0.447 319 T N 2.095 116.246 114.554 -0.671 0.000 2.699 319 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 319 T C 1.042 175.393 174.700 -0.582 0.000 1.036 319 T CA 2.072 63.813 62.100 -0.598 0.000 1.147 319 T CB -0.223 68.405 68.868 -0.399 0.000 0.862 319 T HN 0.569 nan 8.240 nan 0.000 0.446 320 Y N 0.918 121.087 120.300 -0.218 0.000 2.457 320 Y HA 0.411 4.961 4.550 -0.000 0.000 0.263 320 Y C 1.685 177.528 175.900 -0.096 0.000 1.164 320 Y CA -0.070 57.961 58.100 -0.115 0.000 1.274 320 Y CB -0.241 38.131 38.460 -0.147 0.000 1.097 320 Y HN 0.405 nan 8.280 nan 0.000 0.523 321 G N 1.345 110.101 108.800 -0.074 0.000 2.693 321 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.226 321 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.226 321 G C -0.394 174.495 174.900 -0.018 0.000 1.354 321 G CA -0.484 44.594 45.100 -0.036 0.000 0.873 321 G HN 0.646 nan 8.290 nan 0.000 0.562 322 N N -0.312 118.375 118.700 -0.021 0.000 2.454 322 N HA 0.305 5.045 4.740 -0.000 0.000 0.254 322 N C 1.432 176.961 175.510 0.032 0.000 1.228 322 N CA 0.268 53.307 53.050 -0.019 0.000 0.900 322 N CB 0.913 39.336 38.487 -0.107 0.000 1.089 322 N HN 1.108 nan 8.380 nan 0.000 0.449 323 L N 2.305 123.541 121.223 0.023 0.000 2.079 323 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 323 L C 1.782 178.727 176.870 0.126 0.000 1.081 323 L CA 1.449 56.329 54.840 0.067 0.000 0.752 323 L CB -0.953 41.116 42.059 0.017 0.000 0.896 323 L HN 0.842 nan 8.230 nan 0.000 0.433 324 L N -0.326 120.945 121.223 0.081 0.000 1.989 324 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 324 L C 2.103 179.032 176.870 0.098 0.000 1.071 324 L CA 2.118 57.013 54.840 0.091 0.000 0.749 324 L CB -1.156 40.949 42.059 0.076 0.000 0.890 324 L HN 0.363 nan 8.230 nan 0.000 0.431 325 D N -1.983 118.469 120.400 0.087 0.000 2.219 325 D HA -0.214 4.426 4.640 -0.000 0.000 0.205 325 D C 1.979 178.356 176.300 0.128 0.000 0.970 325 D CA 1.120 55.171 54.000 0.086 0.000 0.851 325 D CB -0.123 40.713 40.800 0.061 0.000 0.943 325 D HN 0.465 nan 8.370 nan 0.000 0.488 326 Y N 1.701 122.020 120.300 0.033 0.000 2.145 326 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 326 Y C 2.231 178.156 175.900 0.043 0.000 1.145 326 Y CA 1.237 59.361 58.100 0.039 0.000 1.148 326 Y CB -0.471 38.005 38.460 0.027 0.000 0.981 326 Y HN -0.127 nan 8.280 nan 0.000 0.507 327 L N -0.211 121.071 121.223 0.098 0.000 2.083 327 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 327 L C 2.415 179.320 176.870 0.059 0.000 1.083 327 L CA 1.558 56.435 54.840 0.061 0.000 0.752 327 L CB -0.463 41.648 42.059 0.086 0.000 0.899 327 L HN 0.143 nan 8.230 nan 0.000 0.433 328 R N -0.227 120.296 120.500 0.038 0.000 2.236 328 R HA -0.065 4.275 4.340 -0.000 0.000 0.208 328 R C 1.281 177.560 176.300 -0.035 0.000 1.036 328 R CA 0.707 56.816 56.100 0.017 0.000 1.001 328 R CB 0.085 30.406 30.300 0.035 0.000 0.896 328 R HN 0.435 nan 8.270 nan 0.000 0.464 329 E N -0.413 119.748 120.200 -0.066 0.000 2.562 329 E HA 0.029 4.379 4.350 -0.000 0.000 0.214 329 E C 0.344 176.854 176.600 -0.150 0.000 0.979 329 E CA -0.309 56.044 56.400 -0.078 0.000 1.002 329 E CB 0.595 30.281 29.700 -0.022 0.000 1.048 329 E HN 0.296 nan 8.360 nan 0.000 0.488 330 C N 0.933 120.079 119.300 -0.258 0.000 2.639 330 C HA 0.296 4.756 4.460 -0.000 0.000 0.360 330 C C 0.698 175.556 174.990 -0.219 0.000 1.351 330 C CA -1.194 57.621 59.018 -0.338 0.000 2.408 330 C CB 0.206 27.638 27.740 -0.512 0.000 2.517 330 C HN 0.200 nan 8.230 nan 0.000 0.696 331 N N 1.126 119.720 118.700 -0.177 0.000 2.439 331 N HA 0.183 4.923 4.740 -0.000 0.000 0.243 331 N C 1.049 176.474 175.510 -0.142 0.000 1.088 331 N CA -0.031 52.944 53.050 -0.125 0.000 0.940 331 N CB 0.131 38.580 38.487 -0.064 0.000 1.180 331 N HN 0.722 nan 8.380 nan 0.000 0.505 332 R N 1.632 122.005 120.500 -0.213 0.000 2.241 332 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 332 R C 1.016 177.248 176.300 -0.115 0.000 1.101 332 R CA 0.847 56.790 56.100 -0.262 0.000 0.995 332 R CB 0.233 30.227 30.300 -0.510 0.000 0.870 332 R HN 0.617 nan 8.270 nan 0.000 0.463 333 Q N 0.274 120.023 119.800 -0.085 0.000 2.245 333 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 333 Q C 1.749 177.744 176.000 -0.008 0.000 0.955 333 Q CA 1.183 56.962 55.803 -0.040 0.000 0.870 333 Q CB 0.218 28.935 28.738 -0.035 0.000 0.945 333 Q HN 0.528 nan 8.270 nan 0.000 0.461 334 E N -0.057 120.139 120.200 -0.006 0.000 2.057 334 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 334 E C 0.201 176.802 176.600 0.003 0.000 0.969 334 E CA 0.335 56.756 56.400 0.035 0.000 0.812 334 E CB 0.515 30.259 29.700 0.074 0.000 0.777 334 E HN -0.034 nan 8.360 nan 0.000 0.455 335 V N 4.304 124.191 119.914 -0.045 0.000 2.055 335 V HA 0.031 4.151 4.120 -0.000 0.000 0.248 335 V C -0.248 175.875 176.094 0.048 0.000 1.476 335 V CA -0.195 62.044 62.300 -0.101 0.000 1.417 335 V CB -1.383 30.393 31.823 -0.079 0.000 1.465 335 V HN 0.324 nan 8.190 nan 0.000 0.502 336 N N 3.006 121.723 118.700 0.029 0.000 2.531 336 N HA 0.481 5.221 4.740 -0.000 0.000 0.301 336 N C 1.502 177.044 175.510 0.054 0.000 1.310 336 N CA -0.077 53.018 53.050 0.075 0.000 0.949 336 N CB 0.245 38.761 38.487 0.048 0.000 1.111 336 N HN 0.155 nan 8.380 nan 0.000 0.565 337 A N -0.391 122.461 122.820 0.053 0.000 1.892 337 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 337 A C 2.158 179.780 177.584 0.064 0.000 1.188 337 A CA 2.226 54.287 52.037 0.039 0.000 0.631 337 A CB -1.265 17.758 19.000 0.039 0.000 0.822 337 A HN 0.469 nan 8.150 nan 0.000 0.447 338 V N -0.416 119.549 119.914 0.086 0.000 2.307 338 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 338 V C 2.430 178.655 176.094 0.218 0.000 1.045 338 V CA 2.367 64.761 62.300 0.156 0.000 1.024 338 V CB -0.391 31.503 31.823 0.118 0.000 0.651 338 V HN 0.328 nan 8.190 nan 0.000 0.449 339 V N 0.266 120.259 119.914 0.131 0.000 2.343 339 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 339 V C 2.449 178.571 176.094 0.047 0.000 1.051 339 V CA 2.366 64.731 62.300 0.110 0.000 1.036 339 V CB -0.625 31.122 31.823 -0.127 0.000 0.654 339 V HN 0.517 nan 8.190 nan 0.000 0.451 340 L N -0.865 120.343 121.223 -0.026 0.000 2.042 340 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 340 L C 2.479 179.302 176.870 -0.078 0.000 1.076 340 L CA 1.261 56.038 54.840 -0.105 0.000 0.749 340 L CB -0.640 41.315 42.059 -0.174 0.000 0.893 340 L HN 0.333 nan 8.230 nan 0.000 0.432 341 L N -0.912 120.327 121.223 0.026 0.000 2.083 341 L HA -0.258 4.082 4.340 -0.000 0.000 0.209 341 L C 2.406 179.282 176.870 0.010 0.000 1.083 341 L CA 1.714 56.599 54.840 0.075 0.000 0.752 341 L CB -0.787 41.417 42.059 0.241 0.000 0.899 341 L HN 0.228 nan 8.230 nan 0.000 0.433 342 Y N -0.771 119.455 120.300 -0.123 0.000 2.373 342 Y HA -0.147 4.403 4.550 -0.000 0.000 0.293 342 Y C 2.197 177.919 175.900 -0.297 0.000 1.129 342 Y CA 1.471 59.326 58.100 -0.408 0.000 1.226 342 Y CB -0.262 38.046 38.460 -0.253 0.000 1.000 342 Y HN 0.219 nan 8.280 nan 0.000 0.549 343 M N -0.893 118.519 119.600 -0.314 0.000 2.288 343 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 343 M C 2.403 178.515 176.300 -0.313 0.000 1.072 343 M CA 1.246 56.329 55.300 -0.360 0.000 1.132 343 M CB -0.310 32.160 32.600 -0.218 0.000 1.386 343 M HN 0.323 nan 8.290 nan 0.000 0.432 344 A N 0.089 122.700 122.820 -0.349 0.000 1.929 344 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 344 A C 2.186 179.521 177.584 -0.415 0.000 1.176 344 A CA 1.916 53.684 52.037 -0.447 0.000 0.628 344 A CB -0.988 17.501 19.000 -0.853 0.000 0.816 344 A HN 0.392 nan 8.150 nan 0.000 0.444 345 T N 0.219 114.524 114.554 -0.416 0.000 2.708 345 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 345 T C 2.076 176.752 174.700 -0.040 0.000 1.037 345 T CA 1.755 63.751 62.100 -0.173 0.000 1.146 345 T CB -0.278 68.495 68.868 -0.158 0.000 0.865 345 T HN 0.616 nan 8.240 nan 0.000 0.435 346 Q N 0.273 119.956 119.800 -0.194 0.000 2.061 346 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 346 Q C 2.393 178.349 176.000 -0.072 0.000 0.984 346 Q CA 1.363 57.076 55.803 -0.151 0.000 0.846 346 Q CB -0.395 28.145 28.738 -0.330 0.000 0.902 346 Q HN 0.508 nan 8.270 nan 0.000 0.421 347 I N 0.901 121.429 120.570 -0.071 0.000 2.226 347 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 347 I C 2.605 178.683 176.117 -0.065 0.000 1.100 347 I CA 1.369 62.661 61.300 -0.012 0.000 1.374 347 I CB -0.457 37.617 38.000 0.123 0.000 1.057 347 I HN 0.249 nan 8.210 nan 0.000 0.413 348 S N -0.650 115.027 115.700 -0.039 0.000 2.419 348 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 348 S C 2.088 176.622 174.600 -0.111 0.000 1.016 348 S CA 1.501 59.590 58.200 -0.185 0.000 0.974 348 S CB -0.463 62.754 63.200 0.028 0.000 0.786 348 S HN 0.408 nan 8.310 nan 0.000 0.492 349 S N 1.892 117.567 115.700 -0.042 0.000 2.345 349 S HA 0.073 4.543 4.470 -0.000 0.000 0.220 349 S C 2.210 176.590 174.600 -0.367 0.000 1.031 349 S CA 1.126 59.170 58.200 -0.260 0.000 0.996 349 S CB -0.952 62.217 63.200 -0.052 0.000 0.882 349 S HN 0.793 nan 8.310 nan 0.000 0.445 350 A N 1.766 124.379 122.820 -0.346 0.000 1.908 350 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 350 A C 2.192 179.509 177.584 -0.445 0.000 1.181 350 A CA 1.716 53.416 52.037 -0.562 0.000 0.627 350 A CB -0.571 18.284 19.000 -0.241 0.000 0.818 350 A HN 0.540 nan 8.150 nan 0.000 0.445 351 M N -0.667 118.648 119.600 -0.474 0.000 2.254 351 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 351 M C 1.932 177.885 176.300 -0.577 0.000 1.066 351 M CA 1.481 56.339 55.300 -0.735 0.000 1.123 351 M CB -1.308 30.374 32.600 -1.529 0.000 1.388 351 M HN 0.719 nan 8.290 nan 0.000 0.425 352 E N -0.442 119.547 120.200 -0.351 0.000 2.150 352 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 352 E C 2.031 178.567 176.600 -0.107 0.000 0.985 352 E CA 1.013 57.338 56.400 -0.125 0.000 0.814 352 E CB -0.153 29.479 29.700 -0.113 0.000 0.752 352 E HN 0.525 nan 8.360 nan 0.000 0.466 353 Y N 0.443 120.545 120.300 -0.329 0.000 2.163 353 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 353 Y C 1.893 177.669 175.900 -0.208 0.000 1.136 353 Y CA 1.154 59.085 58.100 -0.282 0.000 1.147 353 Y CB -0.211 37.951 38.460 -0.496 0.000 0.987 353 Y HN 0.065 nan 8.280 nan 0.000 0.509 354 L N 1.182 122.320 121.223 -0.140 0.000 2.017 354 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 354 L C 2.568 179.414 176.870 -0.040 0.000 1.073 354 L CA 2.220 56.981 54.840 -0.132 0.000 0.745 354 L CB -1.216 40.825 42.059 -0.029 0.000 0.894 354 L HN 0.449 nan 8.230 nan 0.000 0.432 355 E N -0.239 119.946 120.200 -0.025 0.000 2.038 355 E HA -0.312 4.038 4.350 -0.000 0.000 0.195 355 E C 2.276 178.892 176.600 0.027 0.000 1.000 355 E CA 1.562 58.010 56.400 0.080 0.000 0.803 355 E CB -0.108 29.704 29.700 0.187 0.000 0.750 355 E HN 0.388 nan 8.360 nan 0.000 0.448 356 K N 0.536 120.910 120.400 -0.042 0.000 2.152 356 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 356 K C 1.426 177.974 176.600 -0.085 0.000 1.048 356 K CA 1.493 57.741 56.287 -0.065 0.000 0.933 356 K CB 0.066 32.506 32.500 -0.100 0.000 0.721 356 K HN 0.005 nan 8.250 nan 0.000 0.447 357 K N 0.288 120.611 120.400 -0.128 0.000 2.387 357 K HA 0.054 4.374 4.320 -0.000 0.000 0.198 357 K C -0.133 176.563 176.600 0.159 0.000 1.022 357 K CA 0.028 56.298 56.287 -0.028 0.000 1.128 357 K CB 0.011 32.414 32.500 -0.161 0.000 0.853 357 K HN 0.277 nan 8.250 nan 0.000 0.523 358 N N 0.591 119.350 118.700 0.099 0.000 2.754 358 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 358 N C -1.236 174.300 175.510 0.042 0.000 1.093 358 N CA 0.088 53.174 53.050 0.061 0.000 0.699 358 N CB -0.659 37.822 38.487 -0.010 0.000 1.016 358 N HN 0.023 nan 8.380 nan 0.000 0.552 359 F N 0.992 120.919 119.950 -0.039 0.000 2.470 359 F HA 0.630 5.157 4.527 -0.000 0.000 0.329 359 F C 0.951 176.773 175.800 0.037 0.000 1.072 359 F CA -0.661 57.329 58.000 -0.018 0.000 0.989 359 F CB 1.103 40.078 39.000 -0.041 0.000 1.193 359 F HN 0.034 nan 8.300 nan 0.000 0.481 360 I N -0.656 120.043 120.570 0.215 0.000 2.689 360 I HA 0.402 4.572 4.170 -0.000 0.000 0.299 360 I C 0.064 176.321 176.117 0.232 0.000 1.059 360 I CA -0.640 60.788 61.300 0.214 0.000 1.055 360 I CB 2.174 40.270 38.000 0.161 0.000 1.243 360 I HN 0.629 nan 8.210 nan 0.000 0.425 361 H N 4.741 123.916 119.070 0.174 0.000 2.388 361 H HA 0.235 4.791 4.556 -0.000 0.000 0.304 361 H C 0.716 176.101 175.328 0.096 0.000 1.049 361 H CA 1.244 57.387 56.048 0.158 0.000 1.371 361 H CB 0.560 30.403 29.762 0.136 0.000 1.436 361 H HN 0.818 nan 8.280 nan 0.000 0.544 362 R N -0.278 120.393 120.500 0.286 0.000 3.994 362 R HA -0.163 4.177 4.340 -0.000 0.000 0.403 362 R C -0.563 175.873 176.300 0.227 0.000 1.126 362 R CA 1.114 57.326 56.100 0.185 0.000 1.143 362 R CB -1.322 28.916 30.300 -0.102 0.000 1.695 362 R HN 0.286 nan 8.270 nan 0.000 0.555 363 D N -0.167 120.484 120.400 0.419 0.000 2.822 363 D HA 0.113 4.753 4.640 -0.000 0.000 0.327 363 D C -1.000 175.398 176.300 0.164 0.000 1.577 363 D CA -0.396 53.763 54.000 0.265 0.000 0.785 363 D CB 0.350 41.246 40.800 0.159 0.000 1.199 363 D HN -0.023 nan 8.370 nan 0.000 0.443 364 L N 1.831 123.139 121.223 0.142 0.000 2.477 364 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 364 L C -0.258 176.639 176.870 0.046 0.000 1.157 364 L CA 0.322 55.167 54.840 0.009 0.000 0.889 364 L CB 0.136 42.284 42.059 0.148 0.000 1.158 364 L HN 0.208 nan 8.230 nan 0.000 0.473 365 A N 3.867 126.657 122.820 -0.051 0.000 2.599 365 A HA 0.657 4.977 4.320 -0.000 0.000 0.294 365 A C 0.453 178.026 177.584 -0.018 0.000 1.055 365 A CA -0.145 51.833 52.037 -0.099 0.000 0.683 365 A CB 0.227 18.820 19.000 -0.678 0.000 1.278 365 A HN 0.957 nan 8.150 nan 0.000 0.412 366 A N 0.864 123.742 122.820 0.097 0.000 1.978 366 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 366 A C 1.884 179.481 177.584 0.022 0.000 1.170 366 A CA 2.022 54.102 52.037 0.071 0.000 0.636 366 A CB -0.586 18.491 19.000 0.128 0.000 0.810 366 A HN 1.105 nan 8.150 nan 0.000 0.448 367 R N -0.890 119.597 120.500 -0.021 0.000 2.237 367 R HA 0.036 4.376 4.340 -0.000 0.000 0.219 367 R C 0.404 176.694 176.300 -0.017 0.000 1.080 367 R CA 1.348 57.413 56.100 -0.059 0.000 0.995 367 R CB -0.344 29.888 30.300 -0.114 0.000 0.875 367 R HN 0.318 nan 8.270 nan 0.000 0.462 368 N N -0.033 118.674 118.700 0.011 0.000 2.235 368 N HA 0.120 4.860 4.740 -0.000 0.000 0.209 368 N C -0.786 174.744 175.510 0.034 0.000 1.122 368 N CA -0.089 53.022 53.050 0.102 0.000 0.845 368 N CB 0.567 39.060 38.487 0.010 0.000 1.004 368 N HN 0.135 nan 8.380 nan 0.000 0.499 369 C N 0.702 120.012 119.300 0.017 0.000 2.470 369 C HA 0.626 5.086 4.460 -0.000 0.000 0.341 369 C C 0.234 175.225 174.990 0.002 0.000 1.190 369 C CA -0.801 58.204 59.018 -0.022 0.000 1.904 369 C CB 1.229 28.944 27.740 -0.042 0.000 2.354 369 C HN 0.168 nan 8.230 nan 0.000 0.509 370 L N 1.711 122.916 121.223 -0.030 0.000 2.341 370 L HA 0.787 5.127 4.340 -0.000 0.000 0.267 370 L C -0.832 175.970 176.870 -0.114 0.000 1.009 370 L CA -0.650 54.161 54.840 -0.047 0.000 0.819 370 L CB 1.713 43.754 42.059 -0.029 0.000 1.323 370 L HN 0.327 nan 8.230 nan 0.000 0.425 371 V N 0.578 120.397 119.914 -0.159 0.000 2.555 371 V HA 0.778 4.898 4.120 -0.000 0.000 0.302 371 V C 0.391 176.415 176.094 -0.116 0.000 1.038 371 V CA -0.380 61.772 62.300 -0.246 0.000 0.887 371 V CB 1.526 32.985 31.823 -0.608 0.000 0.991 371 V HN 0.920 nan 8.190 nan 0.000 0.434 372 G N 2.365 111.119 108.800 -0.077 0.000 3.075 372 G HA2 0.588 4.548 3.960 -0.000 0.000 0.253 372 G HA3 0.588 4.548 3.960 -0.000 0.000 0.253 372 G C -0.642 174.337 174.900 0.132 0.000 1.353 372 G CA -0.663 44.460 45.100 0.039 0.000 1.051 372 G HN 0.629 nan 8.290 nan 0.000 0.553 373 E N 0.546 120.842 120.200 0.160 0.000 2.390 373 E HA 0.099 4.449 4.350 -0.000 0.000 0.261 373 E C -0.259 176.335 176.600 -0.011 0.000 1.076 373 E CA -0.198 56.289 56.400 0.146 0.000 0.905 373 E CB 0.429 30.216 29.700 0.146 0.000 0.984 373 E HN 0.429 nan 8.360 nan 0.000 0.427 374 N N 1.591 120.210 118.700 -0.135 0.000 2.776 374 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 374 N C -0.915 174.513 175.510 -0.136 0.000 1.111 374 N CA 1.304 54.221 53.050 -0.221 0.000 0.711 374 N CB -1.890 36.571 38.487 -0.044 0.000 1.065 374 N HN 0.769 nan 8.380 nan 0.000 0.556 375 H N -2.634 116.448 119.070 0.019 0.000 2.791 375 H HA -0.178 4.378 4.556 -0.000 0.000 0.302 375 H C 0.513 175.800 175.328 -0.068 0.000 1.198 375 H CA 0.548 56.596 56.048 -0.001 0.000 1.145 375 H CB -0.861 29.003 29.762 0.169 0.000 1.385 375 H HN 0.299 nan 8.280 nan 0.000 0.409 376 L N 1.651 122.868 121.223 -0.010 0.000 2.360 376 L HA 0.394 4.734 4.340 -0.000 0.000 0.276 376 L C -0.049 176.738 176.870 -0.139 0.000 1.121 376 L CA -0.059 54.740 54.840 -0.069 0.000 0.845 376 L CB 0.809 42.853 42.059 -0.026 0.000 1.143 376 L HN 0.103 nan 8.230 nan 0.000 0.452 377 V N 6.216 126.019 119.914 -0.185 0.000 2.540 377 V HA 0.532 4.652 4.120 -0.000 0.000 0.302 377 V C -0.237 175.785 176.094 -0.119 0.000 1.035 377 V CA -0.864 61.336 62.300 -0.167 0.000 0.873 377 V CB 2.093 33.798 31.823 -0.197 0.000 0.992 377 V HN 0.736 nan 8.190 nan 0.000 0.428 378 K N 2.962 123.311 120.400 -0.086 0.000 2.427 378 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 378 K C -1.284 175.291 176.600 -0.041 0.000 0.931 378 K CA -0.846 55.413 56.287 -0.046 0.000 0.793 378 K CB 2.863 35.348 32.500 -0.025 0.000 1.211 378 K HN 0.389 nan 8.250 nan 0.000 0.426 379 V N 2.386 122.286 119.914 -0.024 0.000 2.614 379 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 379 V C 0.297 176.333 176.094 -0.097 0.000 1.049 379 V CA 0.218 62.471 62.300 -0.079 0.000 1.038 379 V CB 0.993 32.769 31.823 -0.078 0.000 0.980 379 V HN 0.993 nan 8.190 nan 0.000 0.481 380 A N 3.460 126.107 122.820 -0.289 0.000 2.726 380 A HA 0.711 5.031 4.320 -0.000 0.000 0.248 380 A C 0.078 177.166 177.584 -0.828 0.000 1.249 380 A CA -0.213 51.528 52.037 -0.494 0.000 0.846 380 A CB 0.414 19.249 19.000 -0.275 0.000 1.391 380 A HN 0.842 nan 8.150 nan 0.000 0.497 381 D N -1.770 118.181 120.400 -0.749 0.000 3.508 381 D HA -0.150 4.490 4.640 -0.000 0.000 0.232 381 D C -0.690 175.200 176.300 -0.682 0.000 1.131 381 D CA 0.668 54.319 54.000 -0.582 0.000 1.040 381 D CB -1.289 39.319 40.800 -0.320 0.000 0.879 381 D HN 0.386 nan 8.370 nan 0.000 0.407 382 F N 0.139 119.962 119.950 -0.211 0.000 2.641 382 F HA 0.361 4.888 4.527 -0.000 0.000 0.302 382 F C 2.361 178.012 175.800 -0.248 0.000 1.098 382 F CA 0.072 57.891 58.000 -0.303 0.000 1.318 382 F CB 0.351 39.225 39.000 -0.210 0.000 1.035 382 F HN 0.344 nan 8.300 nan 0.000 0.551 383 G N 0.172 108.906 108.800 -0.109 0.000 2.462 383 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 383 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 383 G C 1.387 176.239 174.900 -0.080 0.000 1.121 383 G CA 0.868 45.919 45.100 -0.082 0.000 0.758 383 G HN 0.249 nan 8.290 nan 0.000 0.559 384 L N 0.960 122.109 121.223 -0.123 0.000 2.693 384 L HA 0.358 4.698 4.340 -0.000 0.000 0.235 384 L C 1.170 177.962 176.870 -0.130 0.000 1.127 384 L CA -0.294 54.472 54.840 -0.124 0.000 0.914 384 L CB 0.336 42.317 42.059 -0.131 0.000 1.193 384 L HN -0.059 nan 8.230 nan 0.000 0.502 385 S N 0.826 116.458 115.700 -0.113 0.000 2.572 385 S HA 0.500 4.970 4.470 -0.000 0.000 0.279 385 S C 0.235 174.832 174.600 -0.005 0.000 1.341 385 S CA -0.264 57.921 58.200 -0.025 0.000 1.043 385 S CB 0.718 63.974 63.200 0.093 0.000 0.887 385 S HN 0.145 nan 8.310 nan 0.000 0.516 386 R N 0.903 121.397 120.500 -0.011 0.000 2.643 386 R HA 0.342 4.681 4.340 -0.000 0.000 0.269 386 R C -1.603 174.489 176.300 -0.346 0.000 1.037 386 R CA -0.906 55.117 56.100 -0.127 0.000 0.894 386 R CB 1.283 31.517 30.300 -0.111 0.000 1.238 386 R HN 0.474 nan 8.270 nan 0.000 0.459 387 L N 3.017 123.902 121.223 -0.563 0.000 2.281 387 L HA 0.422 4.762 4.340 -0.000 0.000 0.285 387 L C -0.186 176.439 176.870 -0.408 0.000 1.074 387 L CA 0.286 54.593 54.840 -0.889 0.000 0.817 387 L CB 0.617 42.164 42.059 -0.854 0.000 1.168 387 L HN 0.554 nan 8.230 nan 0.000 0.434 388 M N 3.606 123.021 119.600 -0.308 0.000 2.314 388 M HA 0.257 4.737 4.480 -0.000 0.000 0.342 388 M C 1.226 177.451 176.300 -0.125 0.000 1.171 388 M CA -0.181 55.027 55.300 -0.153 0.000 1.098 388 M CB 1.550 34.102 32.600 -0.081 0.000 1.559 388 M HN 0.781 nan 8.290 nan 0.000 0.459 389 T N -2.016 112.489 114.554 -0.081 0.000 3.051 389 T HA 0.286 4.636 4.350 -0.000 0.000 0.255 389 T C 0.790 175.467 174.700 -0.040 0.000 1.085 389 T CA 0.404 62.468 62.100 -0.060 0.000 1.109 389 T CB 0.097 68.936 68.868 -0.047 0.000 0.921 389 T HN 0.804 nan 8.240 nan 0.000 0.488 390 G N 0.333 109.113 108.800 -0.032 0.000 3.291 390 G HA2 0.442 4.402 3.960 -0.000 0.000 0.173 390 G HA3 0.442 4.402 3.960 -0.000 0.000 0.173 390 G C -0.566 174.328 174.900 -0.010 0.000 1.099 390 G CA -0.165 44.924 45.100 -0.018 0.000 0.794 390 G HN 0.086 nan 8.290 nan 0.000 0.651 391 D N -0.184 120.214 120.400 -0.003 0.000 2.389 391 D HA 0.209 4.849 4.640 -0.000 0.000 0.206 391 D C 0.626 176.936 176.300 0.016 0.000 1.055 391 D CA 0.799 54.803 54.000 0.007 0.000 0.856 391 D CB 0.928 41.729 40.800 0.003 0.000 0.957 391 D HN 0.213 nan 8.370 nan 0.000 0.509 395 A N 2.405 125.330 122.820 0.176 0.000 2.292 395 A HA 0.680 5.000 4.320 -0.000 0.000 0.265 395 A C 0.582 178.182 177.584 0.027 0.000 1.133 395 A CA 0.060 52.117 52.037 0.033 0.000 0.807 395 A CB -0.103 18.908 19.000 0.018 0.000 1.102 395 A HN 1.071 nan 8.150 nan 0.000 0.502 396 H N -2.648 116.481 119.070 0.097 0.000 2.689 396 H HA 0.680 5.236 4.556 -0.000 0.000 0.240 396 H C 0.741 176.116 175.328 0.078 0.000 1.561 396 H CA 0.165 56.254 56.048 0.068 0.000 1.600 396 H CB 0.247 30.029 29.762 0.034 0.000 1.620 396 H HN 0.530 nan 8.280 nan 0.000 0.865 397 A N -0.641 122.389 122.820 0.350 0.000 2.324 397 A HA 0.357 4.677 4.320 -0.000 0.000 0.220 397 A C 2.003 179.717 177.584 0.217 0.000 1.209 397 A CA 0.337 52.490 52.037 0.193 0.000 0.918 397 A CB -0.833 18.236 19.000 0.116 0.000 0.959 397 A HN 0.814 nan 8.150 nan 0.000 0.507 398 G N 1.020 110.125 108.800 0.508 0.000 2.800 398 G HA2 0.238 4.198 3.960 -0.000 0.000 0.190 398 G HA3 0.238 4.198 3.960 -0.000 0.000 0.190 398 G C 1.105 176.084 174.900 0.132 0.000 1.468 398 G CA 0.723 45.963 45.100 0.233 0.000 0.840 398 G HN 1.022 nan 8.290 nan 0.000 0.588 399 A N -0.263 122.687 122.820 0.216 0.000 2.609 399 A HA 0.398 4.718 4.320 -0.000 0.000 0.235 399 A C 0.812 178.234 177.584 -0.268 0.000 1.092 399 A CA 1.213 53.246 52.037 -0.007 0.000 0.780 399 A CB -0.088 18.940 19.000 0.046 0.000 1.031 399 A HN 0.815 nan 8.150 nan 0.000 0.515 400 K N -0.922 119.283 120.400 -0.325 0.000 2.393 400 K HA 0.830 5.150 4.320 -0.000 0.000 0.241 400 K C -1.123 175.159 176.600 -0.529 0.000 1.055 400 K CA -0.667 55.238 56.287 -0.636 0.000 0.951 400 K CB 1.070 33.382 32.500 -0.314 0.000 1.285 400 K HN 0.618 nan 8.250 nan 0.000 0.500 401 F N -2.193 117.812 119.950 0.090 0.000 2.601 401 F HA 0.376 4.903 4.527 -0.000 0.000 0.309 401 F C -2.751 173.140 175.800 0.152 0.000 1.089 401 F CA -3.367 54.710 58.000 0.129 0.000 0.940 401 F CB 0.228 39.353 39.000 0.209 0.000 1.273 401 F HN 0.366 nan 8.300 nan 0.000 0.450 402 P HA 0.096 nan 4.420 nan 0.000 0.254 402 P C 1.079 178.653 177.300 0.457 0.000 1.186 402 P CA 0.402 63.750 63.100 0.412 0.000 0.868 402 P CB 0.492 32.419 31.700 0.379 0.000 0.856 403 I N 2.814 123.594 120.570 0.349 0.000 2.145 403 I HA -0.310 3.860 4.170 -0.000 0.000 0.244 403 I C 2.089 178.314 176.117 0.179 0.000 1.075 403 I CA 1.825 63.263 61.300 0.230 0.000 1.332 403 I CB -0.450 37.634 38.000 0.140 0.000 1.033 403 I HN 0.339 nan 8.210 nan 0.000 0.410 404 K N -0.644 119.873 120.400 0.195 0.000 2.504 404 K HA -0.116 4.204 4.320 -0.000 0.000 0.195 404 K C 1.339 177.941 176.600 0.005 0.000 1.036 404 K CA 0.773 57.071 56.287 0.019 0.000 0.984 404 K CB 0.056 32.452 32.500 -0.174 0.000 0.788 404 K HN 0.497 nan 8.250 nan 0.000 0.488 405 W N 1.066 122.523 121.300 0.261 0.000 2.870 405 W HA 0.138 4.798 4.660 -0.000 0.000 0.358 405 W C -0.138 176.568 176.519 0.311 0.000 1.043 405 W CA -0.165 57.367 57.345 0.312 0.000 1.692 405 W CB 0.729 30.344 29.460 0.259 0.000 1.100 405 W HN -0.221 nan 8.180 nan 0.000 0.557 406 T N 1.472 116.231 114.554 0.342 0.000 2.799 406 T HA 0.536 4.886 4.350 -0.000 0.000 0.286 406 T C 0.388 174.844 174.700 -0.406 0.000 0.973 406 T CA -0.283 61.839 62.100 0.036 0.000 1.035 406 T CB 2.122 70.961 68.868 -0.048 0.000 0.932 406 T HN -0.025 nan 8.240 nan 0.000 0.469 407 A N 4.996 127.384 122.820 -0.721 0.000 2.466 407 A HA 0.355 4.675 4.320 -0.000 0.000 0.238 407 A C -1.206 175.781 177.584 -0.996 0.000 1.074 407 A CA -1.074 50.124 52.037 -1.399 0.000 0.774 407 A CB -0.203 18.280 19.000 -0.862 0.000 1.015 407 A HN 0.535 nan 8.150 nan 0.000 0.498 408 P HA -0.233 nan 4.420 nan 0.000 0.214 408 P C 1.415 178.460 177.300 -0.425 0.000 1.163 408 P CA 1.771 64.439 63.100 -0.720 0.000 0.889 408 P CB 0.056 30.886 31.700 -1.450 0.000 0.790 409 E N -0.443 119.451 120.200 -0.509 0.000 2.204 409 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 409 E C 1.578 178.006 176.600 -0.286 0.000 0.990 409 E CA 1.488 57.761 56.400 -0.212 0.000 0.821 409 E CB -1.159 28.384 29.700 -0.262 0.000 0.750 409 E HN 0.168 nan 8.360 nan 0.000 0.477 410 S N 0.657 116.005 115.700 -0.587 0.000 2.446 410 S HA 0.134 4.604 4.470 -0.000 0.000 0.225 410 S C 2.039 176.163 174.600 -0.793 0.000 1.016 410 S CA 0.338 57.970 58.200 -0.946 0.000 0.943 410 S CB -0.050 62.312 63.200 -1.398 0.000 0.786 410 S HN 0.203 nan 8.310 nan 0.000 0.508 411 L N 0.701 121.601 121.223 -0.538 0.000 2.131 411 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 411 L C 2.681 179.368 176.870 -0.306 0.000 1.087 411 L CA 1.064 55.708 54.840 -0.326 0.000 0.767 411 L CB -0.516 41.437 42.059 -0.176 0.000 0.917 411 L HN 0.313 nan 8.230 nan 0.000 0.441 412 A N -0.680 121.905 122.820 -0.392 0.000 1.874 412 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 412 A C 1.511 178.647 177.584 -0.747 0.000 1.189 412 A CA 1.184 52.831 52.037 -0.649 0.000 0.615 412 A CB -0.399 18.178 19.000 -0.706 0.000 0.830 412 A HN 0.443 nan 8.150 nan 0.000 0.443 413 Y N -1.863 118.351 120.300 -0.142 0.000 2.481 413 Y HA 0.277 4.827 4.550 -0.000 0.000 0.247 413 Y C 0.582 176.433 175.900 -0.081 0.000 1.151 413 Y CA -0.379 57.666 58.100 -0.092 0.000 1.238 413 Y CB 0.005 38.412 38.460 -0.088 0.000 1.179 413 Y HN 0.353 nan 8.280 nan 0.000 0.524 414 N N 0.294 118.966 118.700 -0.046 0.000 2.741 414 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 414 N C -1.056 174.428 175.510 -0.043 0.000 1.115 414 N CA 0.590 53.644 53.050 0.006 0.000 0.724 414 N CB -0.636 37.990 38.487 0.231 0.000 1.090 414 N HN 0.043 nan 8.380 nan 0.000 0.558 415 K N 0.400 120.665 120.400 -0.224 0.000 2.234 415 K HA 0.383 4.703 4.320 -0.000 0.000 0.277 415 K C -0.139 176.222 176.600 -0.399 0.000 1.038 415 K CA -0.076 56.119 56.287 -0.155 0.000 0.888 415 K CB 0.267 32.705 32.500 -0.104 0.000 1.091 415 K HN 0.043 nan 8.250 nan 0.000 0.467 416 F N 0.183 120.103 119.950 -0.051 0.000 2.538 416 F HA 0.479 5.006 4.527 -0.000 0.000 0.325 416 F C 0.837 176.632 175.800 -0.009 0.000 1.066 416 F CA -0.322 57.655 58.000 -0.039 0.000 0.946 416 F CB 1.966 40.953 39.000 -0.021 0.000 1.199 416 F HN 0.585 nan 8.300 nan 0.000 0.473 417 S N 0.154 115.972 115.700 0.196 0.000 2.683 417 S HA 0.420 4.890 4.470 -0.000 0.000 0.269 417 S C 0.216 174.921 174.600 0.176 0.000 1.165 417 S CA -0.919 57.364 58.200 0.139 0.000 0.840 417 S CB 0.424 63.662 63.200 0.064 0.000 1.169 417 S HN 0.499 nan 8.310 nan 0.000 0.490 418 I N 1.149 121.817 120.570 0.163 0.000 2.335 418 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 418 I C 2.112 178.346 176.117 0.195 0.000 1.129 418 I CA 1.083 62.524 61.300 0.235 0.000 1.402 418 I CB -0.402 37.725 38.000 0.212 0.000 1.069 418 I HN 0.516 nan 8.210 nan 0.000 0.424 419 K N 0.889 121.347 120.400 0.097 0.000 2.148 419 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 419 K C 2.270 178.945 176.600 0.125 0.000 1.050 419 K CA 1.648 57.965 56.287 0.051 0.000 0.942 419 K CB -0.570 31.942 32.500 0.019 0.000 0.724 419 K HN 0.445 nan 8.250 nan 0.000 0.446 420 S N 1.033 116.813 115.700 0.132 0.000 2.406 420 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 420 S C 1.518 176.311 174.600 0.322 0.000 1.020 420 S CA 0.958 59.247 58.200 0.148 0.000 0.965 420 S CB -0.105 63.114 63.200 0.032 0.000 0.798 420 S HN 0.118 nan 8.310 nan 0.000 0.488 421 D N 1.570 122.191 120.400 0.368 0.000 2.144 421 D HA 0.015 4.655 4.640 -0.000 0.000 0.200 421 D C 2.075 178.726 176.300 0.585 0.000 0.978 421 D CA 0.681 54.986 54.000 0.509 0.000 0.833 421 D CB -0.406 40.748 40.800 0.590 0.000 0.961 421 D HN 0.287 nan 8.370 nan 0.000 0.470 422 V N 0.881 120.961 119.914 0.276 0.000 2.287 422 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 422 V C 2.205 178.468 176.094 0.282 0.000 1.053 422 V CA 1.380 63.650 62.300 -0.050 0.000 1.027 422 V CB -0.479 31.132 31.823 -0.352 0.000 0.646 422 V HN 0.409 nan 8.190 nan 0.000 0.447 423 W N 1.150 122.553 121.300 0.172 0.000 2.338 423 W HA -0.223 4.437 4.660 -0.000 0.000 0.304 423 W C 2.406 179.157 176.519 0.387 0.000 1.212 423 W CA 2.322 59.832 57.345 0.274 0.000 1.264 423 W CB -0.460 29.110 29.460 0.183 0.000 1.142 423 W HN 0.296 nan 8.180 nan 0.000 0.512 424 A N -0.075 123.167 122.820 0.702 0.000 1.969 424 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 424 A C 1.872 179.774 177.584 0.531 0.000 1.169 424 A CA 1.378 53.804 52.037 0.649 0.000 0.635 424 A CB -1.476 17.870 19.000 0.577 0.000 0.810 424 A HN 0.334 nan 8.150 nan 0.000 0.445 425 F N 1.329 121.508 119.950 0.381 0.000 2.134 425 F HA -0.035 4.492 4.527 0.000 0.000 0.299 425 F C 2.261 178.194 175.800 0.222 0.000 1.097 425 F CA 1.348 59.537 58.000 0.315 0.000 1.264 425 F CB -0.705 38.547 39.000 0.421 0.000 1.001 425 F HN 0.204 nan 8.300 nan 0.000 0.479 426 G N 0.069 108.949 108.800 0.132 0.000 2.446 426 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 426 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 426 G C 1.756 176.755 174.900 0.165 0.000 1.168 426 G CA 1.367 46.377 45.100 -0.150 0.000 0.771 426 G HN 0.344 nan 8.290 nan 0.000 0.551 427 V N 0.918 121.081 119.914 0.415 0.000 2.343 427 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 427 V C 2.676 178.945 176.094 0.291 0.000 1.051 427 V CA 1.619 64.118 62.300 0.333 0.000 1.036 427 V CB -0.574 31.334 31.823 0.141 0.000 0.654 427 V HN 0.365 nan 8.190 nan 0.000 0.451 428 L N -0.264 121.098 121.223 0.232 0.000 2.079 428 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 428 L C 2.145 178.983 176.870 -0.053 0.000 1.081 428 L CA 1.792 56.710 54.840 0.130 0.000 0.752 428 L CB -0.642 41.436 42.059 0.032 0.000 0.896 428 L HN 0.214 nan 8.230 nan 0.000 0.433 429 L N -2.193 118.902 121.223 -0.213 0.000 2.046 429 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 429 L C 2.403 179.256 176.870 -0.028 0.000 1.077 429 L CA 1.729 56.436 54.840 -0.222 0.000 0.747 429 L CB -0.741 41.166 42.059 -0.253 0.000 0.896 429 L HN 0.489 nan 8.230 nan 0.000 0.432 430 W N 1.369 122.642 121.300 -0.044 0.000 2.363 430 W HA -0.196 4.464 4.660 -0.000 0.000 0.296 430 W C 2.408 178.914 176.519 -0.022 0.000 1.212 430 W CA 1.620 58.975 57.345 0.016 0.000 1.260 430 W CB 0.046 29.571 29.460 0.109 0.000 1.131 430 W HN 0.111 nan 8.180 nan 0.000 0.530 431 E N -0.074 120.252 120.200 0.210 0.000 2.106 431 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 431 E C 2.122 178.647 176.600 -0.125 0.000 0.984 431 E CA 1.672 58.128 56.400 0.093 0.000 0.806 431 E CB -0.438 29.413 29.700 0.251 0.000 0.750 431 E HN 0.371 nan 8.360 nan 0.000 0.458 432 I N 1.077 121.561 120.570 -0.143 0.000 2.202 432 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 432 I C 2.553 178.429 176.117 -0.400 0.000 1.091 432 I CA 0.848 62.004 61.300 -0.240 0.000 1.368 432 I CB -0.279 37.592 38.000 -0.215 0.000 1.058 432 I HN 0.064 nan 8.210 nan 0.000 0.410 433 A N 0.573 123.173 122.820 -0.367 0.000 1.972 433 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 433 A C 2.253 179.545 177.584 -0.487 0.000 1.169 433 A CA 2.261 54.055 52.037 -0.404 0.000 0.635 433 A CB -1.025 17.794 19.000 -0.301 0.000 0.810 433 A HN 0.539 nan 8.150 nan 0.000 0.446 434 T N -6.769 107.441 114.554 -0.574 0.000 3.107 434 T HA 0.187 4.537 4.350 -0.000 0.000 0.249 434 T C 0.299 174.901 174.700 -0.162 0.000 1.096 434 T CA 0.385 62.202 62.100 -0.473 0.000 1.012 434 T CB -0.546 67.817 68.868 -0.842 0.000 0.977 434 T HN 0.557 nan 8.240 nan 0.000 0.527 435 Y N 0.891 121.067 120.300 -0.206 0.000 3.790 435 Y HA -0.081 4.469 4.550 0.000 0.000 0.226 435 Y C 1.381 177.226 175.900 -0.091 0.000 1.257 435 Y CA 0.793 58.813 58.100 -0.133 0.000 1.765 435 Y CB -1.906 36.478 38.460 -0.126 0.000 1.552 435 Y HN 0.706 nan 8.280 nan 0.000 0.650 436 G N -0.979 107.821 108.800 -0.001 0.000 2.134 436 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.209 436 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.209 436 G C 0.236 175.189 174.900 0.087 0.000 0.993 436 G CA -0.090 45.048 45.100 0.063 0.000 0.669 436 G HN 0.370 nan 8.290 nan 0.000 0.519 437 M N 1.269 120.885 119.600 0.026 0.000 2.240 437 M HA 0.361 4.841 4.480 -0.000 0.000 0.333 437 M C 0.826 177.330 176.300 0.340 0.000 1.110 437 M CA 0.155 55.530 55.300 0.124 0.000 1.173 437 M CB 0.789 33.401 32.600 0.020 0.000 1.458 437 M HN 0.157 nan 8.290 nan 0.000 0.458 438 S N 3.284 119.174 115.700 0.316 0.000 2.528 438 S HA 0.274 4.744 4.470 -0.000 0.000 0.277 438 S C -2.247 172.485 174.600 0.220 0.000 1.297 438 S CA -1.131 57.237 58.200 0.280 0.000 1.052 438 S CB 0.196 63.517 63.200 0.200 0.000 0.917 438 S HN 0.379 nan 8.310 nan 0.000 0.492 439 P HA 0.013 nan 4.420 nan 0.000 0.266 439 P C -0.679 176.370 177.300 -0.419 0.000 1.193 439 P CA 0.048 62.772 63.100 -0.626 0.000 0.770 439 P CB -0.119 31.126 31.700 -0.758 0.000 0.836 440 Y N -0.280 119.661 120.300 -0.598 0.000 2.976 440 Y HA -0.196 4.354 4.550 -0.000 0.000 0.204 440 Y C -1.373 174.442 175.900 -0.142 0.000 1.257 440 Y CA -0.507 57.410 58.100 -0.304 0.000 0.856 440 Y CB -2.271 36.053 38.460 -0.226 0.000 1.222 440 Y HN 0.387 nan 8.280 nan 0.000 0.442 441 P HA 0.032 nan 4.420 nan 0.000 0.264 441 P C 1.259 178.601 177.300 0.070 0.000 1.183 441 P CA 1.648 64.796 63.100 0.081 0.000 0.763 441 P CB 1.217 32.999 31.700 0.136 0.000 0.807 442 G N 2.375 111.212 108.800 0.062 0.000 2.257 442 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 442 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 442 G C 0.141 175.054 174.900 0.022 0.000 0.984 442 G CA 0.074 45.199 45.100 0.041 0.000 0.626 442 G HN 0.497 nan 8.290 nan 0.000 0.540 443 I N 1.785 122.370 120.570 0.025 0.000 2.416 443 I HA 0.342 4.511 4.170 -0.000 0.000 0.288 443 I C 0.546 176.650 176.117 -0.021 0.000 1.051 443 I CA -1.056 60.236 61.300 -0.013 0.000 1.375 443 I CB 1.197 39.183 38.000 -0.023 0.000 1.407 443 I HN 0.211 nan 8.210 nan 0.000 0.516 444 D N 4.983 125.362 120.400 -0.034 0.000 2.458 444 D HA 0.000 4.640 4.640 -0.000 0.000 0.243 444 D C 1.095 177.371 176.300 -0.039 0.000 1.146 444 D CA 0.357 54.341 54.000 -0.026 0.000 0.877 444 D CB 0.780 41.563 40.800 -0.027 0.000 1.176 444 D HN 0.461 nan 8.370 nan 0.000 0.461 445 L N 2.635 123.847 121.223 -0.019 0.000 2.191 445 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 445 L C 2.252 179.110 176.870 -0.019 0.000 1.103 445 L CA 1.274 56.102 54.840 -0.019 0.000 0.769 445 L CB -0.481 41.589 42.059 0.017 0.000 0.908 445 L HN 0.499 nan 8.230 nan 0.000 0.438 446 S N -1.610 114.081 115.700 -0.014 0.000 2.522 446 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 446 S C 1.569 176.164 174.600 -0.008 0.000 0.986 446 S CA 0.271 58.466 58.200 -0.009 0.000 0.929 446 S CB -0.015 63.179 63.200 -0.009 0.000 0.769 446 S HN 0.523 nan 8.310 nan 0.000 0.529 447 Q N 0.186 119.967 119.800 -0.032 0.000 2.247 447 Q HA 0.277 4.617 4.340 -0.000 0.000 0.211 447 Q C 1.550 177.508 176.000 -0.070 0.000 0.861 447 Q CA 0.008 55.785 55.803 -0.043 0.000 0.949 447 Q CB 0.255 28.953 28.738 -0.067 0.000 1.115 447 Q HN 0.413 nan 8.270 nan 0.000 0.507 448 V N 0.430 120.287 119.914 -0.096 0.000 2.261 448 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 448 V C 1.892 177.933 176.094 -0.089 0.000 1.047 448 V CA 2.077 64.261 62.300 -0.193 0.000 1.015 448 V CB -0.597 31.049 31.823 -0.295 0.000 0.642 448 V HN 0.405 nan 8.190 nan 0.000 0.446 449 Y N 0.919 121.161 120.300 -0.097 0.000 2.070 449 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 449 Y C 2.760 178.683 175.900 0.038 0.000 1.148 449 Y CA 2.328 60.416 58.100 -0.019 0.000 1.125 449 Y CB -0.242 38.205 38.460 -0.022 0.000 0.975 449 Y HN 0.176 nan 8.280 nan 0.000 0.492 450 E N 0.563 120.830 120.200 0.113 0.000 2.160 450 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 450 E C 2.273 178.826 176.600 -0.079 0.000 0.991 450 E CA 1.295 57.702 56.400 0.011 0.000 0.810 450 E CB -0.427 29.304 29.700 0.052 0.000 0.742 450 E HN 0.617 nan 8.360 nan 0.000 0.466 451 L N 0.016 121.200 121.223 -0.065 0.000 1.994 451 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 451 L C 2.661 179.543 176.870 0.021 0.000 1.071 451 L CA 0.876 55.690 54.840 -0.043 0.000 0.745 451 L CB -0.393 41.614 42.059 -0.087 0.000 0.892 451 L HN 0.156 nan 8.230 nan 0.000 0.431 452 L N -0.451 120.782 121.223 0.017 0.000 2.127 452 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 452 L C 2.470 179.347 176.870 0.011 0.000 1.089 452 L CA 1.284 56.201 54.840 0.130 0.000 0.757 452 L CB -0.430 41.744 42.059 0.191 0.000 0.899 452 L HN 0.368 nan 8.230 nan 0.000 0.434 453 E N 0.111 120.141 120.200 -0.282 0.000 2.216 453 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 453 E C 1.348 177.673 176.600 -0.458 0.000 0.988 453 E CA 0.517 56.477 56.400 -0.733 0.000 0.834 453 E CB 0.361 29.701 29.700 -0.600 0.000 0.772 453 E HN 0.215 nan 8.360 nan 0.000 0.479 454 K N 0.852 121.123 120.400 -0.215 0.000 2.469 454 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 454 K C -0.360 176.204 176.600 -0.060 0.000 1.028 454 K CA 0.256 56.467 56.287 -0.127 0.000 1.170 454 K CB 0.456 32.917 32.500 -0.065 0.000 0.874 454 K HN 0.137 nan 8.250 nan 0.000 0.507 455 D N -0.343 120.019 120.400 -0.062 0.000 3.090 455 D HA -0.234 4.406 4.640 -0.000 0.000 0.215 455 D C -0.357 175.993 176.300 0.083 0.000 1.140 455 D CA 0.734 54.743 54.000 0.015 0.000 0.937 455 D CB -1.556 39.239 40.800 -0.008 0.000 1.108 455 D HN 0.358 nan 8.370 nan 0.000 0.420 456 Y N 1.443 121.745 120.300 0.004 0.000 2.346 456 Y HA 0.413 4.963 4.550 -0.000 0.000 0.330 456 Y C 0.466 176.391 175.900 0.042 0.000 1.178 456 Y CA 0.290 58.403 58.100 0.021 0.000 1.331 456 Y CB 0.596 39.057 38.460 0.001 0.000 1.253 456 Y HN -0.159 nan 8.280 nan 0.000 0.529 457 R N 5.493 125.486 120.500 -0.845 0.000 2.668 457 R HA 0.305 4.645 4.340 -0.000 0.000 0.272 457 R C -0.976 174.838 176.300 -0.810 0.000 1.019 457 R CA -1.089 54.644 56.100 -0.611 0.000 0.894 457 R CB 1.779 31.974 30.300 -0.175 0.000 1.228 457 R HN 0.873 nan 8.270 nan 0.000 0.460 458 M N 2.371 121.525 119.600 -0.743 0.000 2.252 458 M HA -0.023 4.457 4.480 -0.000 0.000 0.329 458 M C 1.291 177.576 176.300 -0.025 0.000 1.101 458 M CA 0.737 55.707 55.300 -0.549 0.000 1.117 458 M CB 0.273 32.240 32.600 -1.056 0.000 1.563 458 M HN 0.406 nan 8.290 nan 0.000 0.445 459 E N 3.858 124.088 120.200 0.051 0.000 2.345 459 E HA 0.159 4.509 4.350 -0.000 0.000 0.259 459 E C -0.573 176.077 176.600 0.083 0.000 1.117 459 E CA -0.589 55.869 56.400 0.095 0.000 0.913 459 E CB 0.576 30.303 29.700 0.045 0.000 1.057 459 E HN 0.629 nan 8.360 nan 0.000 0.432 460 R N 1.708 121.916 120.500 -0.487 0.000 2.421 460 R HA 0.152 4.492 4.340 -0.000 0.000 0.305 460 R C -1.999 174.176 176.300 -0.208 0.000 1.039 460 R CA -1.114 54.548 56.100 -0.729 0.000 1.003 460 R CB -0.090 29.551 30.300 -1.097 0.000 0.959 460 R HN 0.334 nan 8.270 nan 0.000 0.427 461 P HA -0.064 nan 4.420 nan 0.000 0.269 461 P C -1.004 176.222 177.300 -0.124 0.000 1.215 461 P CA -0.162 62.851 63.100 -0.146 0.000 0.780 461 P CB 0.533 32.033 31.700 -0.333 0.000 0.898 462 E N 1.416 121.562 120.200 -0.091 0.000 2.465 462 E HA 0.150 4.500 4.350 -0.000 0.000 0.260 462 E C 0.967 177.534 176.600 -0.054 0.000 0.980 462 E CA 0.690 57.053 56.400 -0.062 0.000 0.927 462 E CB -0.552 29.125 29.700 -0.038 0.000 0.934 462 E HN 0.755 nan 8.360 nan 0.000 0.459 463 G N 3.267 112.041 108.800 -0.043 0.000 2.184 463 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 463 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 463 G C 0.245 175.126 174.900 -0.032 0.000 0.975 463 G CA 0.156 45.240 45.100 -0.025 0.000 0.642 463 G HN 0.734 nan 8.290 nan 0.000 0.536 464 C N 2.624 121.891 119.300 -0.055 0.000 2.482 464 C HA 0.627 5.087 4.460 -0.000 0.000 0.378 464 C C -1.198 173.787 174.990 -0.010 0.000 1.284 464 C CA -2.087 56.907 59.018 -0.040 0.000 1.826 464 C CB -0.068 27.638 27.740 -0.057 0.000 2.473 464 C HN 0.366 nan 8.230 nan 0.000 0.562 465 P HA 0.033 nan 4.420 nan 0.000 0.264 465 P C 0.540 177.871 177.300 0.051 0.000 1.183 465 P CA 0.632 63.749 63.100 0.029 0.000 0.763 465 P CB 0.517 32.243 31.700 0.043 0.000 0.807 466 E N 3.525 123.750 120.200 0.043 0.000 2.153 466 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 466 E C 1.630 178.271 176.600 0.069 0.000 0.988 466 E CA 1.611 58.057 56.400 0.077 0.000 0.811 466 E CB -0.272 29.457 29.700 0.048 0.000 0.746 466 E HN 0.167 nan 8.360 nan 0.000 0.466 467 K N -0.431 119.981 120.400 0.021 0.000 2.057 467 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 467 K C 1.907 178.473 176.600 -0.057 0.000 1.050 467 K CA 1.334 57.604 56.287 -0.028 0.000 0.935 467 K CB -0.496 31.981 32.500 -0.038 0.000 0.715 467 K HN 0.086 nan 8.250 nan 0.000 0.439 468 V N 0.423 120.337 119.914 -0.001 0.000 2.427 468 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 468 V C 2.027 178.126 176.094 0.008 0.000 1.051 468 V CA 1.834 64.145 62.300 0.019 0.000 1.048 468 V CB -0.658 31.244 31.823 0.132 0.000 0.666 468 V HN 0.359 nan 8.190 nan 0.000 0.456 469 Y N 1.393 121.647 120.300 -0.078 0.000 2.242 469 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 469 Y C 2.433 178.237 175.900 -0.159 0.000 1.137 469 Y CA 1.763 59.801 58.100 -0.104 0.000 1.181 469 Y CB -0.179 38.252 38.460 -0.048 0.000 0.989 469 Y HN 0.386 nan 8.280 nan 0.000 0.527 470 E N 0.008 120.101 120.200 -0.178 0.000 2.265 470 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 470 E C 2.117 178.524 176.600 -0.322 0.000 0.996 470 E CA 1.074 57.321 56.400 -0.256 0.000 0.832 470 E CB -0.235 29.392 29.700 -0.121 0.000 0.756 470 E HN 0.518 nan 8.360 nan 0.000 0.491 471 L N 0.167 121.208 121.223 -0.303 0.000 2.131 471 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 471 L C 2.240 178.854 176.870 -0.428 0.000 1.087 471 L CA 0.829 55.482 54.840 -0.312 0.000 0.767 471 L CB 0.025 41.900 42.059 -0.306 0.000 0.917 471 L HN 0.181 nan 8.230 nan 0.000 0.441 472 M N -0.999 118.244 119.600 -0.595 0.000 2.086 472 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 472 M C 2.297 177.745 176.300 -1.420 0.000 1.067 472 M CA 1.403 56.044 55.300 -1.099 0.000 1.116 472 M CB -0.303 31.579 32.600 -1.195 0.000 1.348 472 M HN 0.151 nan 8.290 nan 0.000 0.407 473 R N 0.239 120.144 120.500 -0.992 0.000 2.096 473 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 473 R C 2.188 178.265 176.300 -0.372 0.000 1.127 473 R CA 1.665 57.412 56.100 -0.588 0.000 0.968 473 R CB -1.318 28.705 30.300 -0.463 0.000 0.861 473 R HN 0.423 nan 8.270 nan 0.000 0.440 474 A N 0.298 122.903 122.820 -0.359 0.000 1.930 474 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 474 A C 2.543 179.996 177.584 -0.219 0.000 1.175 474 A CA 1.437 53.341 52.037 -0.221 0.000 0.627 474 A CB -0.794 18.088 19.000 -0.197 0.000 0.815 474 A HN 0.392 nan 8.150 nan 0.000 0.443 475 C N -2.138 116.939 119.300 -0.372 0.000 2.419 475 C HA -0.089 4.371 4.460 -0.000 0.000 0.281 475 C C 1.407 176.245 174.990 -0.253 0.000 1.336 475 C CA -0.071 58.756 59.018 -0.319 0.000 1.770 475 C CB -1.395 26.085 27.740 -0.433 0.000 1.929 475 C HN 0.811 nan 8.230 nan 0.000 0.509 476 W N 0.765 121.796 121.300 -0.448 0.000 3.269 476 W HA 0.308 4.968 4.660 -0.000 0.000 0.413 476 W C 0.445 176.873 176.519 -0.152 0.000 1.057 476 W CA -0.600 56.271 57.345 -0.790 0.000 1.953 476 W CB -1.177 27.731 29.460 -0.919 0.000 1.053 476 W HN 0.365 nan 8.180 nan 0.000 0.753 477 Q N 0.387 120.307 119.800 0.199 0.000 2.311 477 Q HA -0.095 4.245 4.340 -0.000 0.000 0.272 477 Q C 1.479 177.733 176.000 0.424 0.000 1.012 477 Q CA 0.068 56.024 55.803 0.256 0.000 0.891 477 Q CB 1.023 29.844 28.738 0.139 0.000 1.201 477 Q HN 0.359 nan 8.270 nan 0.000 0.391 478 W N 4.176 125.626 121.300 0.251 0.000 2.321 478 W HA -0.223 4.437 4.660 -0.000 0.000 0.306 478 W C 0.236 176.828 176.519 0.121 0.000 1.217 478 W CA 1.289 58.754 57.345 0.201 0.000 1.257 478 W CB 0.254 29.773 29.460 0.098 0.000 1.145 478 W HN 0.627 nan 8.180 nan 0.000 0.509 479 N N 0.468 119.297 118.700 0.215 0.000 2.422 479 N HA 0.131 4.871 4.740 -0.000 0.000 0.264 479 N C -1.847 173.684 175.510 0.035 0.000 1.063 479 N CA -1.416 51.682 53.050 0.080 0.000 0.959 479 N CB 1.461 40.031 38.487 0.138 0.000 1.087 479 N HN -0.277 nan 8.380 nan 0.000 0.483 480 P HA -0.233 nan 4.420 nan 0.000 0.217 480 P C 0.922 178.224 177.300 0.003 0.000 1.158 480 P CA 1.703 64.794 63.100 -0.016 0.000 0.887 480 P CB 0.047 31.710 31.700 -0.061 0.000 0.792 481 S N -1.569 114.131 115.700 -0.000 0.000 2.469 481 S HA -0.149 4.320 4.470 -0.000 0.000 0.238 481 S C 1.482 176.086 174.600 0.007 0.000 0.998 481 S CA 1.275 59.476 58.200 0.001 0.000 0.957 481 S CB -1.056 62.145 63.200 0.001 0.000 0.764 481 S HN 0.152 nan 8.310 nan 0.000 0.514 482 D N 1.460 121.874 120.400 0.025 0.000 2.347 482 D HA 0.081 4.721 4.640 -0.000 0.000 0.213 482 D C 0.583 176.888 176.300 0.008 0.000 0.985 482 D CA 0.314 54.329 54.000 0.025 0.000 0.879 482 D CB 0.029 40.862 40.800 0.055 0.000 0.919 482 D HN 0.503 nan 8.370 nan 0.000 0.526 483 R N 1.870 122.375 120.500 0.008 0.000 2.490 483 R HA 0.218 4.558 4.340 -0.000 0.000 0.280 483 R C -2.087 174.172 176.300 -0.068 0.000 1.077 483 R CA -1.256 54.831 56.100 -0.022 0.000 1.065 483 R CB 0.382 30.687 30.300 0.008 0.000 1.003 483 R HN 0.037 nan 8.270 nan 0.000 0.470 484 P HA -0.026 nan 4.420 nan 0.000 0.273 484 P C -0.554 176.646 177.300 -0.168 0.000 1.250 484 P CA -0.300 62.729 63.100 -0.118 0.000 0.793 484 P CB 0.782 32.405 31.700 -0.127 0.000 1.011 485 S N -0.421 115.204 115.700 -0.126 0.000 2.672 485 S HA 0.270 4.740 4.470 -0.000 0.000 0.276 485 S C 0.964 175.479 174.600 -0.142 0.000 1.207 485 S CA -0.424 57.702 58.200 -0.124 0.000 1.002 485 S CB 0.093 63.278 63.200 -0.024 0.000 0.998 485 S HN 0.219 nan 8.310 nan 0.000 0.542 486 F N 0.846 120.780 119.950 -0.027 0.000 2.365 486 F HA 0.105 4.632 4.527 -0.000 0.000 0.300 486 F C 2.610 178.403 175.800 -0.013 0.000 1.090 486 F CA 0.957 58.918 58.000 -0.065 0.000 1.408 486 F CB -0.967 37.977 39.000 -0.093 0.000 1.060 486 F HN 0.798 nan 8.300 nan 0.000 0.534 487 A N -0.172 122.747 122.820 0.165 0.000 1.898 487 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 487 A C 2.134 179.789 177.584 0.120 0.000 1.181 487 A CA 1.592 53.712 52.037 0.138 0.000 0.620 487 A CB -0.625 18.430 19.000 0.091 0.000 0.819 487 A HN 0.380 nan 8.150 nan 0.000 0.442 488 E N -0.216 120.017 120.200 0.056 0.000 2.072 488 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 488 E C 1.861 178.465 176.600 0.006 0.000 0.985 488 E CA 1.146 57.554 56.400 0.015 0.000 0.801 488 E CB -0.256 29.428 29.700 -0.027 0.000 0.750 488 E HN 0.682 nan 8.360 nan 0.000 0.452 489 I N 0.800 121.381 120.570 0.019 0.000 2.179 489 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 489 I C 2.725 178.939 176.117 0.162 0.000 1.088 489 I CA 1.270 62.592 61.300 0.037 0.000 1.357 489 I CB -0.465 37.566 38.000 0.052 0.000 1.051 489 I HN 0.286 nan 8.210 nan 0.000 0.409 490 H N 0.929 120.084 119.070 0.142 0.000 2.353 490 H HA -0.240 4.316 4.556 -0.000 0.000 0.300 490 H C 2.200 177.624 175.328 0.161 0.000 1.090 490 H CA 2.123 58.279 56.048 0.181 0.000 1.327 490 H CB 0.158 29.985 29.762 0.108 0.000 1.383 490 H HN 0.282 nan 8.280 nan 0.000 0.508 491 Q N 0.972 120.789 119.800 0.028 0.000 2.124 491 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 491 Q C 2.339 178.305 176.000 -0.057 0.000 0.977 491 Q CA 1.840 57.630 55.803 -0.022 0.000 0.850 491 Q CB -0.510 28.256 28.738 0.046 0.000 0.901 491 Q HN 0.494 nan 8.270 nan 0.000 0.429 492 A N -0.677 122.096 122.820 -0.077 0.000 1.902 492 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 492 A C 1.795 179.281 177.584 -0.163 0.000 1.181 492 A CA 1.374 53.316 52.037 -0.159 0.000 0.623 492 A CB -0.791 18.045 19.000 -0.274 0.000 0.818 492 A HN 0.456 nan 8.150 nan 0.000 0.443 493 F N -0.203 119.726 119.950 -0.035 0.000 2.234 493 F HA -0.008 4.519 4.527 -0.000 0.000 0.296 493 F C 2.308 178.110 175.800 0.003 0.000 1.089 493 F CA 1.242 59.241 58.000 -0.001 0.000 1.343 493 F CB -0.403 38.605 39.000 0.014 0.000 1.040 493 F HN 0.382 nan 8.300 nan 0.000 0.498 494 E N -0.183 120.046 120.200 0.048 0.000 2.085 494 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 494 E C 1.921 178.599 176.600 0.130 0.000 0.994 494 E CA 1.897 58.319 56.400 0.036 0.000 0.801 494 E CB -0.051 29.554 29.700 -0.159 0.000 0.743 494 E HN 0.303 nan 8.360 nan 0.000 0.453 495 T N 0.920 115.513 114.554 0.064 0.000 2.701 495 T HA -0.152 4.198 4.350 -0.000 0.000 0.263 495 T C 1.931 176.673 174.700 0.069 0.000 1.040 495 T CA 1.688 63.817 62.100 0.048 0.000 1.147 495 T CB -0.179 68.693 68.868 0.006 0.000 0.865 495 T HN 0.212 nan 8.240 nan 0.000 0.426 496 M N 0.106 119.761 119.600 0.091 0.000 2.108 496 M HA -0.044 4.436 4.480 -0.000 0.000 0.261 496 M C 2.126 178.523 176.300 0.161 0.000 1.066 496 M CA 1.677 57.043 55.300 0.110 0.000 1.107 496 M CB -0.531 32.150 32.600 0.135 0.000 1.356 496 M HN 0.199 nan 8.290 nan 0.000 0.406 497 F N 1.482 121.489 119.950 0.095 0.000 2.134 497 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 497 F C 2.491 178.320 175.800 0.048 0.000 1.097 497 F CA 1.535 59.588 58.000 0.089 0.000 1.264 497 F CB -0.367 38.706 39.000 0.123 0.000 1.001 497 F HN 0.077 nan 8.300 nan 0.000 0.479 498 Q N 0.508 120.294 119.800 -0.023 0.000 2.297 498 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 498 Q C 1.019 176.922 176.000 -0.161 0.000 0.981 498 Q CA 0.951 56.673 55.803 -0.134 0.000 0.876 498 Q CB -0.660 28.079 28.738 0.001 0.000 0.921 498 Q HN 0.413 nan 8.270 nan 0.000 0.446 499 E N 1.002 121.138 120.200 -0.107 0.000 2.705 499 E HA 0.049 4.399 4.350 -0.000 0.000 0.272 499 E C -0.384 176.135 176.600 -0.134 0.000 1.528 499 E CA -0.207 56.141 56.400 -0.086 0.000 1.750 499 E CB -0.342 29.337 29.700 -0.036 0.000 1.439 499 E HN 0.271 nan 8.360 nan 0.000 0.449 500 S N 0.000 115.565 115.700 -0.226 0.000 2.498 500 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 500 S CA 0.000 58.048 58.200 -0.253 0.000 1.107 500 S CB 0.000 62.973 63.200 -0.378 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517