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 3cs9_1_A DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LKXXXXEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT YTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA 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 233 D HA 0.000 nan 4.640 nan 0.000 0.175 233 D C 0.000 176.329 176.300 0.049 0.000 2.045 233 D CA 0.000 54.048 54.000 0.081 0.000 0.868 233 D CB 0.000 40.868 40.800 0.113 0.000 0.688 234 K N 1.278 121.654 120.400 -0.040 0.000 2.442 234 K HA -0.076 4.244 4.320 0.001 0.000 0.198 234 K C 1.021 177.516 176.600 -0.174 0.000 1.044 234 K CA 0.731 56.924 56.287 -0.155 0.000 0.948 234 K CB -0.006 32.306 32.500 -0.314 0.000 0.762 234 K HN 0.374 nan 8.250 nan 0.000 0.472 235 W N 2.063 123.377 121.300 0.024 0.000 2.576 235 W HA 0.112 4.772 4.660 0.001 0.000 0.270 235 W C 0.456 176.978 176.519 0.005 0.000 1.255 235 W CA -0.520 56.834 57.345 0.016 0.000 1.314 235 W CB 0.272 29.730 29.460 -0.002 0.000 1.101 235 W HN -0.086 nan 8.180 nan 0.000 0.595 236 E N 1.696 122.018 120.200 0.204 0.000 2.413 236 E HA 0.066 4.417 4.350 0.001 0.000 0.263 236 E C 0.196 176.851 176.600 0.092 0.000 1.015 236 E CA 0.513 56.983 56.400 0.117 0.000 0.916 236 E CB 0.467 30.212 29.700 0.074 0.000 0.947 236 E HN 0.206 nan 8.360 nan 0.000 0.440 237 M N 0.150 119.787 119.600 0.061 0.000 2.716 237 M HA 0.460 4.941 4.480 0.001 0.000 0.278 237 M C -0.702 175.617 176.300 0.032 0.000 1.281 237 M CA -0.988 54.341 55.300 0.049 0.000 0.814 237 M CB 2.102 34.688 32.600 -0.024 0.000 1.719 237 M HN 0.018 nan 8.290 nan 0.000 0.457 238 E N 1.709 121.940 120.200 0.053 0.000 2.052 238 E HA 0.225 4.575 4.350 0.001 0.000 0.283 238 E C 0.896 177.514 176.600 0.029 0.000 1.071 238 E CA 0.095 56.523 56.400 0.047 0.000 0.851 238 E CB 0.724 30.470 29.700 0.077 0.000 1.066 238 E HN 0.721 nan 8.360 nan 0.000 0.396 239 R N 2.947 123.447 120.500 -0.000 0.000 2.140 239 R HA -0.235 4.105 4.340 0.001 0.000 0.250 239 R C 1.345 177.679 176.300 0.056 0.000 1.150 239 R CA 2.242 58.343 56.100 0.000 0.000 0.966 239 R CB -0.347 29.880 30.300 -0.122 0.000 0.869 239 R HN 0.544 nan 8.270 nan 0.000 0.445 240 T N 0.579 115.156 114.554 0.038 0.000 2.803 240 T HA -0.123 4.227 4.350 0.001 0.000 0.269 240 T C 0.811 175.559 174.700 0.080 0.000 1.052 240 T CA 1.732 63.862 62.100 0.050 0.000 1.136 240 T CB -0.337 68.552 68.868 0.034 0.000 0.864 240 T HN 0.363 nan 8.240 nan 0.000 0.467 241 D N 0.272 120.736 120.400 0.106 0.000 2.354 241 D HA -0.010 4.631 4.640 0.001 0.000 0.216 241 D C 0.129 176.550 176.300 0.201 0.000 0.970 241 D CA 0.642 54.758 54.000 0.194 0.000 0.905 241 D CB 0.020 40.999 40.800 0.297 0.000 0.903 241 D HN 0.312 nan 8.370 nan 0.000 0.508 242 I N 0.716 121.349 120.570 0.105 0.000 2.389 242 I HA 0.130 4.300 4.170 0.001 0.000 0.288 242 I C -0.030 176.125 176.117 0.065 0.000 0.999 242 I CA -0.287 61.060 61.300 0.078 0.000 1.129 242 I CB 1.589 39.603 38.000 0.024 0.000 1.288 242 I HN -0.344 nan 8.210 nan 0.000 0.444 243 T N 7.118 121.703 114.554 0.051 0.000 2.723 243 T HA 0.341 4.691 4.350 0.001 0.000 0.297 243 T C 0.591 175.272 174.700 -0.032 0.000 0.925 243 T CA -0.488 61.618 62.100 0.009 0.000 1.030 243 T CB 0.308 69.180 68.868 0.008 0.000 0.905 243 T HN 0.250 nan 8.240 nan 0.000 0.502 244 M N 4.164 123.724 119.600 -0.066 0.000 2.200 244 M HA 0.316 4.796 4.480 0.001 0.000 0.355 244 M C 0.672 176.896 176.300 -0.127 0.000 1.283 244 M CA 0.229 55.455 55.300 -0.124 0.000 1.124 244 M CB 0.487 32.962 32.600 -0.207 0.000 1.625 244 M HN 0.545 nan 8.290 nan 0.000 0.463 245 K N 1.505 121.843 120.400 -0.102 0.000 1.932 245 K HA 0.453 4.773 4.320 0.001 0.000 0.262 245 K C -0.099 176.438 176.600 -0.105 0.000 0.987 245 K CA -0.868 55.307 56.287 -0.188 0.000 1.217 245 K CB 0.364 32.777 32.500 -0.145 0.000 2.659 245 K HN 0.557 nan 8.250 nan 0.000 0.982 246 H N 2.002 121.156 119.070 0.139 0.000 2.607 246 H HA 0.120 4.677 4.556 0.001 0.000 0.367 246 H C -0.047 175.382 175.328 0.168 0.000 1.181 246 H CA 0.133 56.284 56.048 0.171 0.000 1.402 246 H CB 0.542 30.355 29.762 0.086 0.000 1.474 246 H HN 0.178 nan 8.280 nan 0.000 0.596 247 K N 1.814 122.310 120.400 0.160 0.000 2.511 247 K HA 0.006 4.326 4.320 0.001 0.000 0.280 247 K C 0.266 176.839 176.600 -0.044 0.000 1.008 247 K CA 0.050 56.181 56.287 -0.260 0.000 1.050 247 K CB 0.375 32.701 32.500 -0.290 0.000 0.889 247 K HN 0.295 nan 8.250 nan 0.000 0.484 248 L N 1.261 122.453 121.223 -0.052 0.000 2.453 248 L HA 0.088 4.428 4.340 0.001 0.000 0.261 248 L C 1.389 178.343 176.870 0.141 0.000 1.179 248 L CA 0.463 55.354 54.840 0.085 0.000 0.813 248 L CB 0.669 42.760 42.059 0.054 0.000 1.110 248 L HN 1.015 nan 8.230 nan 0.000 0.466 249 G N 1.530 110.431 108.800 0.170 0.000 2.225 249 G HA2 -0.234 3.726 3.960 0.001 0.000 0.267 249 G HA3 -0.234 3.726 3.960 0.001 0.000 0.267 249 G C 0.870 175.755 174.900 -0.025 0.000 1.024 249 G CA 0.544 45.715 45.100 0.119 0.000 0.784 249 G HN 1.384 nan 8.290 nan 0.000 0.507 250 G N -1.120 107.679 108.800 -0.002 0.000 2.422 250 G HA2 0.233 4.194 3.960 0.001 0.000 0.301 250 G HA3 0.233 4.194 3.960 0.001 0.000 0.301 250 G C 2.068 176.930 174.900 -0.063 0.000 0.981 250 G CA 1.096 46.177 45.100 -0.031 0.000 0.994 250 G HN 2.596 nan 8.290 nan 0.000 0.514 251 G N -1.115 107.637 108.800 -0.079 0.000 2.195 251 G HA2 -0.277 3.684 3.960 0.001 0.000 0.246 251 G HA3 -0.277 3.684 3.960 0.001 0.000 0.246 251 G C 1.174 175.985 174.900 -0.147 0.000 0.984 251 G CA 1.072 46.111 45.100 -0.101 0.000 0.633 251 G HN 1.798 nan 8.290 nan 0.000 0.525 252 Q N -0.662 118.982 119.800 -0.260 0.000 2.500 252 Q HA 0.084 4.424 4.340 0.001 0.000 0.213 252 Q C 1.536 177.224 176.000 -0.519 0.000 0.974 252 Q CA 1.438 57.000 55.803 -0.400 0.000 0.918 252 Q CB -0.248 28.167 28.738 -0.539 0.000 0.980 252 Q HN 0.629 nan 8.270 nan 0.000 0.505 253 Y N 0.138 120.359 120.300 -0.132 0.000 2.507 253 Y HA 0.386 4.936 4.550 0.001 0.000 0.254 253 Y C 1.436 177.273 175.900 -0.105 0.000 1.171 253 Y CA 0.053 58.059 58.100 -0.157 0.000 1.238 253 Y CB 0.770 39.055 38.460 -0.291 0.000 1.148 253 Y HN 0.316 nan 8.280 nan 0.000 0.525 254 G N 0.730 109.530 108.800 -0.000 0.000 2.509 254 G HA2 -0.267 3.693 3.960 0.001 0.000 0.259 254 G HA3 -0.267 3.693 3.960 0.001 0.000 0.259 254 G C -0.049 174.824 174.900 -0.044 0.000 1.169 254 G CA -0.242 44.855 45.100 -0.005 0.000 0.953 254 G HN 0.154 nan 8.290 nan 0.000 0.563 255 E N 1.109 121.320 120.200 0.017 0.000 2.346 255 E HA 0.405 4.756 4.350 0.001 0.000 0.317 255 E C -0.011 176.616 176.600 0.045 0.000 1.404 255 E CA 0.172 56.597 56.400 0.042 0.000 1.534 255 E CB 0.282 30.107 29.700 0.210 0.000 1.309 255 E HN 0.494 nan 8.360 nan 0.000 0.499 256 V N 1.979 121.790 119.914 -0.172 0.000 2.540 256 V HA 0.373 4.494 4.120 0.001 0.000 0.302 256 V C -0.705 175.206 176.094 -0.304 0.000 1.035 256 V CA -0.853 61.389 62.300 -0.096 0.000 0.873 256 V CB 0.974 32.741 31.823 -0.095 0.000 0.992 256 V HN 0.248 nan 8.190 nan 0.000 0.428 257 Y N 1.001 121.287 120.300 -0.023 0.000 2.499 257 Y HA 0.438 4.988 4.550 0.001 0.000 0.347 257 Y C 0.372 176.270 175.900 -0.003 0.000 0.987 257 Y CA -0.926 57.166 58.100 -0.013 0.000 1.044 257 Y CB 1.566 39.987 38.460 -0.064 0.000 1.245 257 Y HN 0.651 nan 8.280 nan 0.000 0.461 258 E N 1.151 121.457 120.200 0.175 0.000 2.376 258 E HA 0.410 4.761 4.350 0.001 0.000 0.266 258 E C -0.252 176.366 176.600 0.030 0.000 1.009 258 E CA 0.046 56.503 56.400 0.095 0.000 0.902 258 E CB 0.500 30.229 29.700 0.049 0.000 0.972 258 E HN 0.882 nan 8.360 nan 0.000 0.439 259 G N 1.840 110.629 108.800 -0.018 0.000 2.658 259 G HA2 0.519 4.480 3.960 0.001 0.000 0.292 259 G HA3 0.519 4.480 3.960 0.001 0.000 0.292 259 G C -1.303 173.581 174.900 -0.027 0.000 1.320 259 G CA -0.606 44.474 45.100 -0.033 0.000 0.933 259 G HN 0.423 nan 8.290 nan 0.000 0.476 260 V N 0.285 120.207 119.914 0.013 0.000 2.448 260 V HA 0.373 4.493 4.120 0.001 0.000 0.295 260 V C -0.985 175.224 176.094 0.192 0.000 1.025 260 V CA -0.928 61.416 62.300 0.073 0.000 0.859 260 V CB 1.819 33.666 31.823 0.040 0.000 0.988 260 V HN 0.700 nan 8.190 nan 0.000 0.431 261 W N 5.473 126.799 121.300 0.043 0.000 2.422 261 W HA 0.396 5.056 4.660 0.001 0.000 0.349 261 W C 1.034 177.610 176.519 0.095 0.000 1.062 261 W CA -1.375 56.027 57.345 0.095 0.000 1.497 261 W CB 0.428 29.980 29.460 0.153 0.000 1.407 261 W HN 0.705 nan 8.180 nan 0.000 0.393 262 K N 3.279 123.886 120.400 0.346 0.000 2.032 262 K HA -0.265 4.056 4.320 0.001 0.000 0.209 262 K C 2.005 178.611 176.600 0.009 0.000 1.048 262 K CA 1.682 58.050 56.287 0.136 0.000 0.927 262 K CB -0.055 32.509 32.500 0.106 0.000 0.712 262 K HN 0.336 nan 8.250 nan 0.000 0.441 263 K N 0.467 120.846 120.400 -0.035 0.000 2.127 263 K HA -0.229 4.091 4.320 0.001 0.000 0.212 263 K C 0.786 177.003 176.600 -0.640 0.000 1.050 263 K CA 1.899 57.962 56.287 -0.374 0.000 0.929 263 K CB -0.070 32.128 32.500 -0.503 0.000 0.715 263 K HN 0.273 nan 8.250 nan 0.000 0.457 264 Y N -0.415 119.674 120.300 -0.352 0.000 2.682 264 Y HA 0.256 4.806 4.550 0.001 0.000 0.251 264 Y C 0.264 176.082 175.900 -0.136 0.000 1.172 264 Y CA -0.319 57.614 58.100 -0.277 0.000 1.186 264 Y CB 0.813 39.023 38.460 -0.416 0.000 1.216 264 Y HN -0.097 nan 8.280 nan 0.000 0.540 265 S N 1.443 117.172 115.700 0.047 0.000 3.427 265 S HA -0.233 4.238 4.470 0.001 0.000 0.373 265 S C -0.248 174.390 174.600 0.063 0.000 0.973 265 S CA 0.491 58.723 58.200 0.053 0.000 1.218 265 S CB -1.274 61.936 63.200 0.016 0.000 0.912 265 S HN 0.402 nan 8.310 nan 0.000 0.483 266 L N 1.648 122.942 121.223 0.119 0.000 2.296 266 L HA 0.506 4.847 4.340 0.001 0.000 0.286 266 L C 0.318 177.248 176.870 0.101 0.000 1.023 266 L CA 0.090 54.992 54.840 0.104 0.000 0.812 266 L CB 1.423 43.557 42.059 0.125 0.000 1.223 266 L HN 0.130 nan 8.230 nan 0.000 0.421 267 T N 5.030 119.582 114.554 -0.003 0.000 2.870 267 T HA 0.506 4.857 4.350 0.001 0.000 0.300 267 T C -0.104 174.600 174.700 0.007 0.000 0.989 267 T CA -0.012 62.014 62.100 -0.123 0.000 1.139 267 T CB 0.599 69.216 68.868 -0.418 0.000 0.920 267 T HN 0.603 nan 8.240 nan 0.000 0.537 268 V N -0.239 119.698 119.914 0.038 0.000 3.141 268 V HA 1.004 5.124 4.120 0.001 0.000 0.312 268 V C -0.513 175.680 176.094 0.164 0.000 1.157 268 V CA -1.675 60.714 62.300 0.149 0.000 1.041 268 V CB 1.717 33.620 31.823 0.133 0.000 1.071 268 V HN 0.983 nan 8.190 nan 0.000 0.441 269 A N 1.362 124.287 122.820 0.175 0.000 2.317 269 A HA 0.874 5.194 4.320 0.001 0.000 0.327 269 A C -0.656 176.945 177.584 0.027 0.000 1.178 269 A CA -0.657 51.451 52.037 0.118 0.000 0.817 269 A CB 1.375 20.404 19.000 0.048 0.000 1.189 269 A HN 1.460 nan 8.150 nan 0.000 0.489 270 V N 2.769 122.689 119.914 0.010 0.000 2.443 270 V HA 0.371 4.491 4.120 0.001 0.000 0.293 270 V C -0.042 176.069 176.094 0.028 0.000 1.021 270 V CA -0.677 61.589 62.300 -0.056 0.000 0.848 270 V CB 1.486 33.152 31.823 -0.261 0.000 0.998 270 V HN 0.933 nan 8.190 nan 0.000 0.424 271 K N 3.424 123.869 120.400 0.075 0.000 2.211 271 K HA 0.661 4.982 4.320 0.001 0.000 0.275 271 K C 0.018 176.844 176.600 0.377 0.000 1.024 271 K CA -0.217 56.188 56.287 0.197 0.000 0.887 271 K CB 1.244 33.837 32.500 0.156 0.000 1.084 271 K HN 0.901 nan 8.250 nan 0.000 0.463 272 T N 1.174 115.949 114.554 0.369 0.000 2.932 272 T HA 0.400 4.751 4.350 0.001 0.000 0.289 272 T C -0.815 173.985 174.700 0.167 0.000 1.039 272 T CA -1.052 61.251 62.100 0.338 0.000 1.024 272 T CB 1.194 70.212 68.868 0.249 0.000 1.090 272 T HN 0.338 nan 8.240 nan 0.000 0.496 273 L N 2.834 123.948 121.223 -0.183 0.000 2.260 273 L HA 0.428 4.768 4.340 0.001 0.000 0.289 273 L C 0.491 177.277 176.870 -0.140 0.000 1.057 273 L CA -0.355 54.296 54.840 -0.315 0.000 0.811 273 L CB 0.204 41.817 42.059 -0.743 0.000 1.184 273 L HN 0.742 nan 8.230 nan 0.000 0.429 280 V N 1.432 121.405 119.914 0.098 0.000 2.287 280 V HA -0.262 3.859 4.120 0.001 0.000 0.248 280 V C 2.281 178.492 176.094 0.195 0.000 1.053 280 V CA 2.301 64.704 62.300 0.170 0.000 1.027 280 V CB -0.332 31.587 31.823 0.160 0.000 0.646 280 V HN 0.303 nan 8.190 nan 0.000 0.447 281 E N -0.071 120.202 120.200 0.122 0.000 2.110 281 E HA -0.238 4.113 4.350 0.001 0.000 0.193 281 E C 2.183 178.835 176.600 0.086 0.000 0.988 281 E CA 1.257 57.711 56.400 0.089 0.000 0.804 281 E CB -0.205 29.525 29.700 0.051 0.000 0.745 281 E HN 0.700 nan 8.360 nan 0.000 0.458 282 E N -0.118 120.139 120.200 0.094 0.000 2.051 282 E HA -0.148 4.202 4.350 0.001 0.000 0.192 282 E C 1.874 178.536 176.600 0.104 0.000 0.991 282 E CA 0.678 57.121 56.400 0.072 0.000 0.799 282 E CB -0.214 29.526 29.700 0.067 0.000 0.748 282 E HN 0.139 nan 8.360 nan 0.000 0.449 283 F N 1.154 121.124 119.950 0.033 0.000 2.134 283 F HA -0.170 4.357 4.527 0.001 0.000 0.299 283 F C 1.853 177.658 175.800 0.009 0.000 1.097 283 F CA 1.270 59.298 58.000 0.047 0.000 1.264 283 F CB 0.004 39.073 39.000 0.115 0.000 1.001 283 F HN -0.062 nan 8.300 nan 0.000 0.479 284 L N -0.033 121.319 121.223 0.216 0.000 2.156 284 L HA -0.178 4.163 4.340 0.001 0.000 0.208 284 L C 2.509 179.350 176.870 -0.048 0.000 1.095 284 L CA 1.301 56.172 54.840 0.050 0.000 0.770 284 L CB -0.722 41.355 42.059 0.029 0.000 0.914 284 L HN 0.090 nan 8.230 nan 0.000 0.439 285 K N 0.758 121.141 120.400 -0.028 0.000 2.032 285 K HA -0.286 4.035 4.320 0.001 0.000 0.209 285 K C 2.047 178.582 176.600 -0.107 0.000 1.048 285 K CA 1.979 58.229 56.287 -0.060 0.000 0.927 285 K CB -0.042 32.431 32.500 -0.045 0.000 0.712 285 K HN 0.268 nan 8.250 nan 0.000 0.441 286 E N -0.109 120.003 120.200 -0.146 0.000 2.070 286 E HA -0.248 4.102 4.350 0.001 0.000 0.197 286 E C 1.761 178.220 176.600 -0.236 0.000 1.004 286 E CA 1.429 57.708 56.400 -0.201 0.000 0.805 286 E CB -0.206 29.325 29.700 -0.283 0.000 0.744 286 E HN 0.438 nan 8.360 nan 0.000 0.451 287 A N 1.015 123.662 122.820 -0.288 0.000 1.902 287 A HA -0.091 4.230 4.320 0.001 0.000 0.217 287 A C 2.414 179.840 177.584 -0.263 0.000 1.181 287 A CA 1.912 53.774 52.037 -0.293 0.000 0.623 287 A CB -0.856 17.989 19.000 -0.258 0.000 0.818 287 A HN 0.447 nan 8.150 nan 0.000 0.443 288 A N -0.665 122.044 122.820 -0.186 0.000 1.902 288 A HA 0.016 4.337 4.320 0.001 0.000 0.217 288 A C 2.237 179.743 177.584 -0.130 0.000 1.181 288 A CA 1.740 53.689 52.037 -0.147 0.000 0.623 288 A CB -0.908 18.039 19.000 -0.088 0.000 0.818 288 A HN 0.370 nan 8.150 nan 0.000 0.443 289 V N -0.002 119.853 119.914 -0.099 0.000 2.343 289 V HA -0.309 3.811 4.120 0.001 0.000 0.247 289 V C 2.620 178.667 176.094 -0.079 0.000 1.051 289 V CA 2.265 64.548 62.300 -0.028 0.000 1.036 289 V CB -0.669 31.173 31.823 0.031 0.000 0.654 289 V HN 0.586 nan 8.190 nan 0.000 0.451 290 M N -0.769 118.728 119.600 -0.172 0.000 2.358 290 M HA -0.180 4.300 4.480 0.001 0.000 0.264 290 M C 2.073 178.168 176.300 -0.342 0.000 1.064 290 M CA 1.574 56.730 55.300 -0.241 0.000 1.093 290 M CB -0.431 32.003 32.600 -0.277 0.000 1.401 290 M HN 0.257 nan 8.290 nan 0.000 0.440 291 K N 0.071 120.220 120.400 -0.419 0.000 2.283 291 K HA -0.086 4.234 4.320 0.001 0.000 0.202 291 K C 1.279 177.814 176.600 -0.109 0.000 1.048 291 K CA 0.703 56.684 56.287 -0.509 0.000 0.948 291 K CB 0.066 32.231 32.500 -0.559 0.000 0.742 291 K HN 0.256 nan 8.250 nan 0.000 0.458 292 E N 0.771 120.935 120.200 -0.061 0.000 2.479 292 E HA 0.082 4.433 4.350 0.001 0.000 0.193 292 E C 0.407 177.036 176.600 0.049 0.000 1.049 292 E CA 0.223 56.641 56.400 0.029 0.000 0.870 292 E CB 0.027 29.748 29.700 0.035 0.000 0.944 292 E HN 0.434 nan 8.360 nan 0.000 0.492 293 I N -2.072 118.503 120.570 0.008 0.000 2.498 293 I HA 0.555 4.726 4.170 0.001 0.000 0.290 293 I C -0.625 175.515 176.117 0.039 0.000 1.032 293 I CA -1.108 60.225 61.300 0.056 0.000 1.073 293 I CB 2.170 40.089 38.000 -0.135 0.000 1.251 293 I HN -0.293 nan 8.210 nan 0.000 0.426 294 K N 5.255 125.680 120.400 0.042 0.000 2.651 294 K HA 0.431 4.752 4.320 0.001 0.000 0.259 294 K C -1.982 174.418 176.600 -0.333 0.000 1.017 294 K CA -0.519 55.717 56.287 -0.084 0.000 0.897 294 K CB 1.284 33.788 32.500 0.007 0.000 1.262 294 K HN 0.926 nan 8.250 nan 0.000 0.460 295 H N 4.183 123.001 119.070 -0.420 0.000 3.079 295 H HA 0.227 4.784 4.556 0.001 0.000 0.356 295 H C -2.406 172.752 175.328 -0.283 0.000 1.221 295 H CA -1.507 54.230 56.048 -0.517 0.000 1.185 295 H CB 2.402 31.690 29.762 -0.789 0.000 1.882 295 H HN 0.326 nan 8.280 nan 0.000 0.543 296 P HA -0.105 nan 4.420 nan 0.000 0.217 296 P C 0.042 177.271 177.300 -0.119 0.000 1.148 296 P CA 1.501 64.410 63.100 -0.318 0.000 0.834 296 P CB 0.251 31.717 31.700 -0.390 0.000 0.783 297 N N -1.480 117.285 118.700 0.109 0.000 2.273 297 N HA 0.207 4.948 4.740 0.001 0.000 0.231 297 N C -0.270 175.247 175.510 0.012 0.000 1.134 297 N CA -0.090 53.006 53.050 0.075 0.000 0.856 297 N CB 0.127 38.649 38.487 0.059 0.000 1.068 297 N HN 0.092 nan 8.380 nan 0.000 0.510 298 L N 0.487 121.711 121.223 0.002 0.000 2.346 298 L HA 0.451 4.792 4.340 0.001 0.000 0.276 298 L C 0.090 176.924 176.870 -0.060 0.000 1.006 298 L CA -1.195 53.606 54.840 -0.065 0.000 0.817 298 L CB 2.017 44.019 42.059 -0.095 0.000 1.272 298 L HN -0.105 nan 8.230 nan 0.000 0.421 299 V N 2.777 122.654 119.914 -0.061 0.000 2.720 299 V HA -0.112 4.009 4.120 0.001 0.000 0.307 299 V C 0.158 176.228 176.094 -0.039 0.000 1.071 299 V CA 0.239 62.514 62.300 -0.041 0.000 1.199 299 V CB 1.229 33.038 31.823 -0.024 0.000 0.900 299 V HN 0.850 nan 8.190 nan 0.000 0.494 300 Q N 5.057 124.849 119.800 -0.013 0.000 2.322 300 Q HA 0.375 4.715 4.340 0.001 0.000 0.256 300 Q C -0.758 175.257 176.000 0.025 0.000 0.960 300 Q CA -0.248 55.561 55.803 0.011 0.000 0.934 300 Q CB 1.189 29.947 28.738 0.033 0.000 1.200 300 Q HN 0.784 nan 8.270 nan 0.000 0.435 301 L N 5.135 126.354 121.223 -0.006 0.000 2.462 301 L HA 0.103 4.443 4.340 0.001 0.000 0.272 301 L C -0.287 176.697 176.870 0.189 0.000 1.166 301 L CA 0.878 55.697 54.840 -0.034 0.000 0.880 301 L CB 0.336 42.212 42.059 -0.304 0.000 1.142 301 L HN 0.956 nan 8.230 nan 0.000 0.473 302 L N 4.304 125.640 121.223 0.189 0.000 2.467 302 L HA 0.511 4.852 4.340 0.001 0.000 0.213 302 L C 0.962 178.011 176.870 0.298 0.000 1.053 302 L CA 0.400 55.411 54.840 0.285 0.000 0.847 302 L CB 0.030 42.206 42.059 0.196 0.000 1.075 302 L HN 0.814 nan 8.230 nan 0.000 0.479 303 G N -0.276 108.626 108.800 0.169 0.000 2.430 303 G HA2 0.473 4.434 3.960 0.001 0.000 0.300 303 G HA3 0.473 4.434 3.960 0.001 0.000 0.300 303 G C -1.916 173.032 174.900 0.079 0.000 1.330 303 G CA 0.078 45.296 45.100 0.196 0.000 0.813 303 G HN -0.113 nan 8.290 nan 0.000 0.487 304 V N -3.738 116.237 119.914 0.101 0.000 3.049 304 V HA 0.753 4.874 4.120 0.001 0.000 0.309 304 V C -0.678 175.469 176.094 0.087 0.000 1.148 304 V CA -1.090 61.259 62.300 0.082 0.000 0.990 304 V CB 1.445 33.282 31.823 0.023 0.000 1.039 304 V HN 1.189 nan 8.190 nan 0.000 0.430 305 C N 3.127 122.499 119.300 0.121 0.000 2.301 305 C HA 0.702 5.163 4.460 0.001 0.000 0.313 305 C C 1.158 176.187 174.990 0.066 0.000 1.121 305 C CA 0.354 59.399 59.018 0.045 0.000 1.507 305 C CB -0.406 27.279 27.740 -0.091 0.000 1.975 305 C HN 1.106 nan 8.230 nan 0.000 0.425 306 T N -1.734 112.781 114.554 -0.065 0.000 3.337 306 T HA 0.180 4.531 4.350 0.001 0.000 0.299 306 T C 0.996 175.522 174.700 -0.290 0.000 0.998 306 T CA -0.221 61.606 62.100 -0.454 0.000 0.948 306 T CB -0.118 68.421 68.868 -0.548 0.000 1.170 306 T HN 0.373 nan 8.240 nan 0.000 0.508 307 R N 1.901 122.398 120.500 -0.005 0.000 2.223 307 R HA 0.255 4.595 4.340 0.001 0.000 0.198 307 R C 0.437 176.825 176.300 0.146 0.000 0.984 307 R CA 0.646 56.770 56.100 0.040 0.000 1.018 307 R CB 0.266 30.580 30.300 0.023 0.000 0.945 307 R HN 0.707 nan 8.270 nan 0.000 0.479 308 E N -1.371 118.983 120.200 0.257 0.000 2.388 308 E HA 0.294 4.644 4.350 0.001 0.000 0.280 308 E C -3.070 173.575 176.600 0.074 0.000 1.019 308 E CA -2.480 54.039 56.400 0.198 0.000 0.806 308 E CB 1.181 30.907 29.700 0.043 0.000 1.246 308 E HN -0.243 nan 8.360 nan 0.000 0.443 309 P HA 0.275 nan 4.420 nan 0.000 0.272 309 P C -2.295 174.822 177.300 -0.305 0.000 1.230 309 P CA -0.835 61.954 63.100 -0.520 0.000 0.788 309 P CB -0.374 31.017 31.700 -0.515 0.000 0.949 310 P HA 0.206 nan 4.420 nan 0.000 0.276 310 P C -0.768 176.351 177.300 -0.303 0.000 1.235 310 P CA -0.089 62.798 63.100 -0.355 0.000 0.772 310 P CB 0.198 31.797 31.700 -0.168 0.000 0.871 311 F N 2.331 122.122 119.950 -0.265 0.000 2.459 311 F HA 0.204 4.732 4.527 0.001 0.000 0.346 311 F C 0.719 176.576 175.800 0.095 0.000 1.128 311 F CA 0.328 58.213 58.000 -0.191 0.000 1.268 311 F CB -0.218 38.627 39.000 -0.259 0.000 1.161 311 F HN 0.246 nan 8.300 nan 0.000 0.583 312 Y N 1.996 122.506 120.300 0.351 0.000 2.462 312 Y HA 0.586 5.136 4.550 0.001 0.000 0.346 312 Y C -0.119 175.977 175.900 0.326 0.000 0.976 312 Y CA -2.064 56.235 58.100 0.332 0.000 1.044 312 Y CB 1.490 40.030 38.460 0.134 0.000 1.230 312 Y HN 0.301 nan 8.280 nan 0.000 0.455 313 I N 4.529 125.332 120.570 0.389 0.000 2.406 313 I HA 0.426 4.596 4.170 0.001 0.000 0.290 313 I C -0.968 175.175 176.117 0.045 0.000 0.999 313 I CA -0.639 60.708 61.300 0.080 0.000 1.124 313 I CB 1.524 39.428 38.000 -0.159 0.000 1.289 313 I HN 0.334 nan 8.210 nan 0.000 0.441 314 I N 5.567 126.138 120.570 0.002 0.000 2.406 314 I HA 0.409 4.580 4.170 0.001 0.000 0.290 314 I C 0.354 176.462 176.117 -0.015 0.000 0.999 314 I CA -0.064 61.218 61.300 -0.029 0.000 1.124 314 I CB 1.995 39.934 38.000 -0.102 0.000 1.289 314 I HN 0.596 nan 8.210 nan 0.000 0.441 315 T N 1.216 115.776 114.554 0.009 0.000 2.926 315 T HA 0.578 4.929 4.350 0.001 0.000 0.289 315 T C -0.273 174.474 174.700 0.079 0.000 1.054 315 T CA -1.025 61.094 62.100 0.032 0.000 1.015 315 T CB 1.337 70.210 68.868 0.008 0.000 1.167 315 T HN 0.627 nan 8.240 nan 0.000 0.526 316 E N 0.433 120.686 120.200 0.088 0.000 2.436 316 E HA 0.178 4.529 4.350 0.001 0.000 0.262 316 E C -1.139 175.538 176.600 0.129 0.000 1.063 316 E CA -0.695 55.775 56.400 0.116 0.000 0.944 316 E CB 0.233 29.980 29.700 0.078 0.000 0.950 316 E HN 0.544 nan 8.360 nan 0.000 0.444 317 F N 2.759 122.709 119.950 -0.001 0.000 2.427 317 F HA 0.323 4.851 4.527 0.001 0.000 0.346 317 F C -0.633 175.149 175.800 -0.030 0.000 1.120 317 F CA -1.155 56.829 58.000 -0.027 0.000 1.033 317 F CB 1.227 40.215 39.000 -0.020 0.000 1.126 317 F HN 0.335 nan 8.300 nan 0.000 0.462 318 M N 6.360 125.655 119.600 -0.508 0.000 2.088 318 M HA 0.154 4.634 4.480 0.001 0.000 0.346 318 M C 1.226 177.256 176.300 -0.450 0.000 1.111 318 M CA -0.182 54.935 55.300 -0.305 0.000 1.017 318 M CB 1.026 33.505 32.600 -0.202 0.000 1.568 318 M HN 0.751 nan 8.290 nan 0.000 0.445 319 T N 2.223 116.664 114.554 -0.188 0.000 2.624 319 T HA -0.223 4.127 4.350 0.001 0.000 0.266 319 T C 1.083 175.521 174.700 -0.435 0.000 1.050 319 T CA 2.233 64.176 62.100 -0.262 0.000 1.163 319 T CB -0.308 68.323 68.868 -0.394 0.000 0.861 319 T HN 0.585 nan 8.240 nan 0.000 0.443 320 Y N 1.196 121.462 120.300 -0.056 0.000 2.457 320 Y HA 0.410 4.961 4.550 0.001 0.000 0.263 320 Y C 1.788 177.694 175.900 0.010 0.000 1.164 320 Y CA -0.085 58.026 58.100 0.019 0.000 1.274 320 Y CB -0.351 38.120 38.460 0.018 0.000 1.097 320 Y HN 0.482 nan 8.280 nan 0.000 0.523 321 G N 1.467 110.246 108.800 -0.035 0.000 2.562 321 G HA2 -0.372 3.588 3.960 0.001 0.000 0.250 321 G HA3 -0.372 3.588 3.960 0.001 0.000 0.250 321 G C -0.272 174.669 174.900 0.068 0.000 1.269 321 G CA -0.238 44.839 45.100 -0.038 0.000 0.919 321 G HN 0.631 nan 8.290 nan 0.000 0.574 322 N N -0.063 118.735 118.700 0.163 0.000 2.525 322 N HA 0.416 5.156 4.740 0.001 0.000 0.271 322 N C 1.287 176.931 175.510 0.223 0.000 1.194 322 N CA 0.132 53.325 53.050 0.238 0.000 0.964 322 N CB 1.226 39.935 38.487 0.368 0.000 1.126 322 N HN 1.009 nan 8.380 nan 0.000 0.452 323 L N 2.008 123.342 121.223 0.185 0.000 2.083 323 L HA -0.010 4.330 4.340 0.001 0.000 0.209 323 L C 1.676 178.683 176.870 0.228 0.000 1.083 323 L CA 1.324 56.272 54.840 0.179 0.000 0.752 323 L CB -0.903 41.212 42.059 0.093 0.000 0.899 323 L HN 0.821 nan 8.230 nan 0.000 0.433 324 L N -0.336 121.008 121.223 0.202 0.000 1.994 324 L HA -0.217 4.124 4.340 0.001 0.000 0.208 324 L C 2.102 179.084 176.870 0.186 0.000 1.071 324 L CA 2.052 57.005 54.840 0.190 0.000 0.745 324 L CB -1.072 41.094 42.059 0.179 0.000 0.892 324 L HN 0.323 nan 8.230 nan 0.000 0.431 325 D N -1.790 118.723 120.400 0.188 0.000 2.144 325 D HA -0.239 4.402 4.640 0.001 0.000 0.200 325 D C 2.032 178.445 176.300 0.188 0.000 0.978 325 D CA 1.423 55.521 54.000 0.164 0.000 0.833 325 D CB -0.311 40.579 40.800 0.150 0.000 0.961 325 D HN 0.462 nan 8.370 nan 0.000 0.470 326 Y N 1.657 122.029 120.300 0.120 0.000 2.097 326 Y HA -0.217 4.334 4.550 0.001 0.000 0.282 326 Y C 2.268 178.238 175.900 0.116 0.000 1.152 326 Y CA 1.445 59.617 58.100 0.120 0.000 1.136 326 Y CB -0.476 38.056 38.460 0.119 0.000 0.975 326 Y HN -0.100 nan 8.280 nan 0.000 0.498 327 L N -0.254 121.089 121.223 0.199 0.000 2.012 327 L HA -0.266 4.075 4.340 0.001 0.000 0.210 327 L C 2.629 179.568 176.870 0.115 0.000 1.073 327 L CA 1.737 56.673 54.840 0.160 0.000 0.748 327 L CB -0.559 41.610 42.059 0.183 0.000 0.891 327 L HN 0.147 nan 8.230 nan 0.000 0.431 328 R N -0.067 120.491 120.500 0.097 0.000 2.120 328 R HA -0.147 4.194 4.340 0.001 0.000 0.234 328 R C 1.744 178.042 176.300 -0.003 0.000 1.123 328 R CA 1.268 57.405 56.100 0.062 0.000 0.975 328 R CB -0.113 30.234 30.300 0.077 0.000 0.866 328 R HN 0.458 nan 8.270 nan 0.000 0.446 329 E N -0.241 119.941 120.200 -0.030 0.000 2.481 329 E HA 0.006 4.357 4.350 0.001 0.000 0.198 329 E C 0.513 177.032 176.600 -0.135 0.000 1.027 329 E CA -0.215 56.151 56.400 -0.056 0.000 0.900 329 E CB 0.376 30.071 29.700 -0.008 0.000 0.993 329 E HN 0.360 nan 8.360 nan 0.000 0.482 330 C N 0.689 119.852 119.300 -0.228 0.000 2.563 330 C HA 0.321 4.781 4.460 0.001 0.000 0.358 330 C C 0.651 175.527 174.990 -0.190 0.000 1.336 330 C CA -1.400 57.434 59.018 -0.306 0.000 2.454 330 C CB 0.202 27.663 27.740 -0.465 0.000 2.448 330 C HN 0.144 nan 8.230 nan 0.000 0.670 331 N N 0.845 119.456 118.700 -0.149 0.000 2.402 331 N HA 0.182 4.922 4.740 0.001 0.000 0.252 331 N C 1.071 176.518 175.510 -0.105 0.000 1.118 331 N CA -0.022 52.965 53.050 -0.104 0.000 0.945 331 N CB 0.133 38.590 38.487 -0.050 0.000 1.147 331 N HN 0.690 nan 8.380 nan 0.000 0.495 332 R N 1.902 122.300 120.500 -0.170 0.000 2.189 332 R HA -0.034 4.306 4.340 0.001 0.000 0.218 332 R C 1.172 177.435 176.300 -0.062 0.000 1.074 332 R CA 0.678 56.666 56.100 -0.186 0.000 0.991 332 R CB 0.177 30.207 30.300 -0.450 0.000 0.883 332 R HN 0.611 nan 8.270 nan 0.000 0.457 333 Q N 0.787 120.555 119.800 -0.055 0.000 2.124 333 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 333 Q C 1.888 177.895 176.000 0.011 0.000 0.977 333 Q CA 1.364 57.157 55.803 -0.017 0.000 0.850 333 Q CB -0.068 28.659 28.738 -0.019 0.000 0.901 333 Q HN 0.502 nan 8.270 nan 0.000 0.429 334 E N 0.357 120.567 120.200 0.018 0.000 2.051 334 E HA -0.061 4.289 4.350 0.001 0.000 0.189 334 E C 0.074 176.697 176.600 0.039 0.000 0.979 334 E CA 0.546 56.980 56.400 0.058 0.000 0.803 334 E CB 0.496 30.248 29.700 0.086 0.000 0.761 334 E HN 0.027 nan 8.360 nan 0.000 0.451 335 V N 4.437 124.365 119.914 0.024 0.000 2.174 335 V HA 0.061 4.182 4.120 0.001 0.000 0.259 335 V C -0.186 175.976 176.094 0.113 0.000 1.261 335 V CA -0.455 61.850 62.300 0.009 0.000 1.137 335 V CB -0.545 31.318 31.823 0.067 0.000 1.290 335 V HN 0.294 nan 8.190 nan 0.000 0.486 336 N N 3.053 121.789 118.700 0.060 0.000 2.593 336 N HA 0.501 5.242 4.740 0.001 0.000 0.304 336 N C 1.343 176.898 175.510 0.075 0.000 1.296 336 N CA -0.143 52.965 53.050 0.096 0.000 0.950 336 N CB 0.650 39.171 38.487 0.056 0.000 1.127 336 N HN 0.151 nan 8.380 nan 0.000 0.587 337 A N -0.403 122.459 122.820 0.069 0.000 1.933 337 A HA -0.063 4.257 4.320 0.001 0.000 0.218 337 A C 2.047 179.675 177.584 0.073 0.000 1.175 337 A CA 1.814 53.881 52.037 0.050 0.000 0.628 337 A CB -1.182 17.845 19.000 0.044 0.000 0.814 337 A HN 0.413 nan 8.150 nan 0.000 0.444 338 V N -0.486 119.480 119.914 0.087 0.000 2.427 338 V HA -0.193 3.927 4.120 0.001 0.000 0.248 338 V C 2.519 178.740 176.094 0.212 0.000 1.051 338 V CA 1.793 64.182 62.300 0.150 0.000 1.048 338 V CB -0.764 31.119 31.823 0.099 0.000 0.666 338 V HN 0.361 nan 8.190 nan 0.000 0.456 339 V N -0.061 119.920 119.914 0.110 0.000 2.407 339 V HA -0.240 3.881 4.120 0.001 0.000 0.248 339 V C 2.334 178.458 176.094 0.049 0.000 1.055 339 V CA 1.787 64.125 62.300 0.063 0.000 1.049 339 V CB -0.549 31.163 31.823 -0.185 0.000 0.662 339 V HN 0.443 nan 8.190 nan 0.000 0.455 340 L N -0.895 120.328 121.223 0.001 0.000 2.046 340 L HA -0.196 4.145 4.340 0.001 0.000 0.208 340 L C 2.467 179.321 176.870 -0.027 0.000 1.077 340 L CA 1.262 56.063 54.840 -0.066 0.000 0.747 340 L CB -0.582 41.394 42.059 -0.138 0.000 0.896 340 L HN 0.337 nan 8.230 nan 0.000 0.432 341 L N -0.988 120.286 121.223 0.086 0.000 2.083 341 L HA -0.259 4.081 4.340 0.001 0.000 0.209 341 L C 2.437 179.356 176.870 0.081 0.000 1.083 341 L CA 1.700 56.640 54.840 0.166 0.000 0.752 341 L CB -0.702 41.556 42.059 0.331 0.000 0.899 341 L HN 0.198 nan 8.230 nan 0.000 0.433 342 Y N -0.506 119.742 120.300 -0.087 0.000 2.200 342 Y HA -0.226 4.325 4.550 0.001 0.000 0.290 342 Y C 2.352 178.094 175.900 -0.264 0.000 1.137 342 Y CA 1.862 59.741 58.100 -0.369 0.000 1.163 342 Y CB -0.348 37.921 38.460 -0.318 0.000 0.988 342 Y HN 0.182 nan 8.280 nan 0.000 0.518 343 M N -0.141 119.288 119.600 -0.285 0.000 2.080 343 M HA -0.252 4.229 4.480 0.001 0.000 0.260 343 M C 2.469 178.580 176.300 -0.315 0.000 1.068 343 M CA 2.015 57.118 55.300 -0.328 0.000 1.109 343 M CB -0.696 31.793 32.600 -0.186 0.000 1.342 343 M HN 0.399 nan 8.290 nan 0.000 0.405 344 A N -0.125 122.495 122.820 -0.332 0.000 1.902 344 A HA -0.148 4.172 4.320 0.001 0.000 0.217 344 A C 2.193 179.466 177.584 -0.518 0.000 1.181 344 A CA 2.237 53.986 52.037 -0.482 0.000 0.623 344 A CB -1.181 17.336 19.000 -0.804 0.000 0.818 344 A HN 0.485 nan 8.150 nan 0.000 0.443 345 T N 0.094 114.373 114.554 -0.458 0.000 2.720 345 T HA -0.199 4.152 4.350 0.001 0.000 0.268 345 T C 2.061 176.711 174.700 -0.084 0.000 1.037 345 T CA 1.803 63.794 62.100 -0.182 0.000 1.144 345 T CB -0.282 68.523 68.868 -0.105 0.000 0.864 345 T HN 0.629 nan 8.240 nan 0.000 0.444 346 Q N 0.096 119.749 119.800 -0.246 0.000 2.084 346 Q HA -0.004 4.336 4.340 0.001 0.000 0.202 346 Q C 2.375 178.280 176.000 -0.158 0.000 0.978 346 Q CA 1.192 56.863 55.803 -0.221 0.000 0.844 346 Q CB -0.355 28.153 28.738 -0.383 0.000 0.898 346 Q HN 0.517 nan 8.270 nan 0.000 0.426 347 I N 0.748 121.229 120.570 -0.148 0.000 2.179 347 I HA -0.294 3.877 4.170 0.001 0.000 0.242 347 I C 2.603 178.636 176.117 -0.140 0.000 1.088 347 I CA 1.369 62.617 61.300 -0.088 0.000 1.357 347 I CB -0.412 37.610 38.000 0.038 0.000 1.051 347 I HN 0.222 nan 8.210 nan 0.000 0.409 348 S N -0.633 115.008 115.700 -0.099 0.000 2.400 348 S HA -0.225 4.246 4.470 0.001 0.000 0.232 348 S C 2.118 176.568 174.600 -0.250 0.000 1.025 348 S CA 1.615 59.684 58.200 -0.218 0.000 0.993 348 S CB -0.612 62.599 63.200 0.018 0.000 0.808 348 S HN 0.445 nan 8.310 nan 0.000 0.478 349 S N 1.742 117.290 115.700 -0.253 0.000 2.371 349 S HA 0.124 4.595 4.470 0.001 0.000 0.224 349 S C 2.147 176.445 174.600 -0.504 0.000 1.029 349 S CA 1.024 58.933 58.200 -0.486 0.000 0.978 349 S CB -0.893 62.140 63.200 -0.277 0.000 0.833 349 S HN 0.791 nan 8.310 nan 0.000 0.466 350 A N 1.722 124.246 122.820 -0.493 0.000 1.933 350 A HA -0.014 4.307 4.320 0.001 0.000 0.218 350 A C 2.210 179.489 177.584 -0.509 0.000 1.175 350 A CA 1.608 53.238 52.037 -0.678 0.000 0.628 350 A CB -0.547 18.215 19.000 -0.397 0.000 0.814 350 A HN 0.540 nan 8.150 nan 0.000 0.444 351 M N -0.695 118.562 119.600 -0.572 0.000 2.200 351 M HA -0.055 4.426 4.480 0.001 0.000 0.265 351 M C 1.950 177.878 176.300 -0.619 0.000 1.066 351 M CA 1.468 56.259 55.300 -0.849 0.000 1.127 351 M CB -1.343 30.197 32.600 -1.766 0.000 1.379 351 M HN 0.697 nan 8.290 nan 0.000 0.420 352 E N -0.436 119.531 120.200 -0.389 0.000 2.085 352 E HA -0.262 4.088 4.350 0.001 0.000 0.194 352 E C 2.085 178.623 176.600 -0.104 0.000 0.994 352 E CA 1.406 57.728 56.400 -0.131 0.000 0.801 352 E CB -0.228 29.397 29.700 -0.126 0.000 0.743 352 E HN 0.507 nan 8.360 nan 0.000 0.453 353 Y N 1.121 121.231 120.300 -0.316 0.000 2.145 353 Y HA -0.180 4.371 4.550 0.001 0.000 0.286 353 Y C 1.968 177.760 175.900 -0.180 0.000 1.145 353 Y CA 1.680 59.636 58.100 -0.241 0.000 1.148 353 Y CB -0.327 37.913 38.460 -0.368 0.000 0.981 353 Y HN 0.007 nan 8.280 nan 0.000 0.507 354 L N 0.516 121.560 121.223 -0.298 0.000 2.079 354 L HA -0.239 4.101 4.340 0.001 0.000 0.210 354 L C 2.615 179.412 176.870 -0.122 0.000 1.081 354 L CA 2.023 56.697 54.840 -0.277 0.000 0.752 354 L CB -0.718 41.262 42.059 -0.132 0.000 0.896 354 L HN 0.393 nan 8.230 nan 0.000 0.433 355 E N 0.547 120.709 120.200 -0.063 0.000 2.077 355 E HA -0.240 4.111 4.350 0.001 0.000 0.193 355 E C 2.107 178.694 176.600 -0.021 0.000 0.989 355 E CA 1.125 57.552 56.400 0.045 0.000 0.800 355 E CB 0.147 29.939 29.700 0.153 0.000 0.746 355 E HN 0.326 nan 8.360 nan 0.000 0.452 356 K N 0.437 120.783 120.400 -0.090 0.000 2.147 356 K HA -0.122 4.198 4.320 0.001 0.000 0.205 356 K C 1.832 178.353 176.600 -0.132 0.000 1.049 356 K CA 0.998 57.227 56.287 -0.096 0.000 0.936 356 K CB -0.057 32.381 32.500 -0.103 0.000 0.722 356 K HN 0.165 nan 8.250 nan 0.000 0.446 357 K N 0.868 121.133 120.400 -0.225 0.000 2.487 357 K HA 0.042 4.362 4.320 0.001 0.000 0.192 357 K C -0.093 176.490 176.600 -0.030 0.000 1.027 357 K CA -0.078 56.106 56.287 -0.170 0.000 1.054 357 K CB 0.005 32.318 32.500 -0.311 0.000 0.824 357 K HN 0.154 nan 8.250 nan 0.000 0.510 358 N N 0.827 119.524 118.700 -0.004 0.000 2.721 358 N HA -0.235 4.506 4.740 0.001 0.000 0.249 358 N C -0.746 174.799 175.510 0.058 0.000 1.072 358 N CA 0.825 53.892 53.050 0.029 0.000 0.710 358 N CB -1.442 37.050 38.487 0.007 0.000 0.993 358 N HN 0.186 nan 8.380 nan 0.000 0.547 359 F N 1.022 120.929 119.950 -0.071 0.000 2.408 359 F HA 0.527 5.054 4.527 0.001 0.000 0.344 359 F C 0.371 176.165 175.800 -0.010 0.000 1.112 359 F CA -0.795 57.169 58.000 -0.061 0.000 1.096 359 F CB 0.698 39.636 39.000 -0.102 0.000 1.129 359 F HN -0.021 nan 8.300 nan 0.000 0.486 360 I N 6.982 127.382 120.570 -0.284 0.000 2.330 360 I HA 0.119 4.290 4.170 0.001 0.000 0.289 360 I C 1.025 177.106 176.117 -0.060 0.000 1.001 360 I CA -0.428 60.842 61.300 -0.051 0.000 1.193 360 I CB 1.248 39.211 38.000 -0.062 0.000 1.345 360 I HN 0.722 nan 8.210 nan 0.000 0.461 361 H N 7.370 126.526 119.070 0.142 0.000 2.307 361 H HA 0.014 4.570 4.556 0.001 0.000 0.303 361 H C 1.150 176.496 175.328 0.031 0.000 1.073 361 H CA 1.933 58.089 56.048 0.178 0.000 1.338 361 H CB 0.453 30.318 29.762 0.171 0.000 1.389 361 H HN 0.652 nan 8.280 nan 0.000 0.503 362 R N -0.957 119.711 120.500 0.279 0.000 3.603 362 R HA -0.168 4.172 4.340 0.001 0.000 0.479 362 R C -0.454 175.962 176.300 0.193 0.000 0.745 362 R CA 1.290 57.463 56.100 0.120 0.000 1.476 362 R CB -1.455 28.676 30.300 -0.280 0.000 2.147 362 R HN 0.355 nan 8.270 nan 0.000 0.447 363 D N 0.318 120.984 120.400 0.443 0.000 3.100 363 D HA 0.164 4.804 4.640 0.001 0.000 0.350 363 D C -1.207 175.201 176.300 0.180 0.000 1.310 363 D CA -0.419 53.744 54.000 0.272 0.000 0.741 363 D CB 0.384 41.286 40.800 0.169 0.000 1.248 363 D HN 0.034 nan 8.370 nan 0.000 0.527 364 L N 1.639 122.868 121.223 0.010 0.000 2.410 364 L HA 0.686 5.026 4.340 0.001 0.000 0.273 364 L C -0.421 176.455 176.870 0.010 0.000 1.152 364 L CA 0.353 55.074 54.840 -0.199 0.000 0.855 364 L CB 0.524 42.521 42.059 -0.104 0.000 1.129 364 L HN 0.292 nan 8.230 nan 0.000 0.463 365 A N 3.727 126.524 122.820 -0.038 0.000 2.569 365 A HA 0.624 4.944 4.320 0.001 0.000 0.292 365 A C 0.387 177.984 177.584 0.022 0.000 1.032 365 A CA -0.156 51.881 52.037 -0.000 0.000 0.669 365 A CB -0.087 18.681 19.000 -0.386 0.000 1.290 365 A HN 1.103 nan 8.150 nan 0.000 0.422 366 A N 0.851 123.740 122.820 0.116 0.000 1.940 366 A HA -0.162 4.159 4.320 0.001 0.000 0.219 366 A C 1.935 179.588 177.584 0.114 0.000 1.176 366 A CA 2.153 54.257 52.037 0.112 0.000 0.631 366 A CB -0.668 18.432 19.000 0.167 0.000 0.814 366 A HN 1.234 nan 8.150 nan 0.000 0.446 367 R N -0.924 119.633 120.500 0.096 0.000 2.193 367 R HA -0.035 4.305 4.340 0.001 0.000 0.229 367 R C 0.503 176.944 176.300 0.236 0.000 1.110 367 R CA 1.535 57.732 56.100 0.162 0.000 0.988 367 R CB -0.447 29.912 30.300 0.098 0.000 0.871 367 R HN 0.337 nan 8.270 nan 0.000 0.458 368 N N 0.035 118.750 118.700 0.025 0.000 2.251 368 N HA 0.128 4.868 4.740 0.001 0.000 0.217 368 N C -0.851 174.486 175.510 -0.288 0.000 1.124 368 N CA -0.056 52.832 53.050 -0.269 0.000 0.843 368 N CB 0.538 38.887 38.487 -0.230 0.000 1.024 368 N HN 0.164 nan 8.380 nan 0.000 0.501 369 C N 0.465 119.741 119.300 -0.040 0.000 2.562 369 C HA 0.639 5.099 4.460 0.001 0.000 0.332 369 C C 0.187 175.236 174.990 0.098 0.000 1.201 369 C CA -0.841 58.166 59.018 -0.019 0.000 1.803 369 C CB 1.388 29.113 27.740 -0.025 0.000 2.328 369 C HN 0.147 nan 8.230 nan 0.000 0.500 370 L N 1.464 122.715 121.223 0.047 0.000 2.354 370 L HA 0.780 5.121 4.340 0.001 0.000 0.269 370 L C -0.861 175.980 176.870 -0.048 0.000 1.005 370 L CA -0.586 54.277 54.840 0.038 0.000 0.819 370 L CB 1.774 43.852 42.059 0.033 0.000 1.311 370 L HN 0.340 nan 8.230 nan 0.000 0.423 371 V N 1.044 120.911 119.914 -0.078 0.000 2.495 371 V HA 0.731 4.851 4.120 0.001 0.000 0.298 371 V C 0.421 176.497 176.094 -0.030 0.000 1.031 371 V CA -0.335 61.866 62.300 -0.165 0.000 0.871 371 V CB 1.455 32.994 31.823 -0.473 0.000 0.988 371 V HN 0.916 nan 8.190 nan 0.000 0.432 372 G N 2.738 111.534 108.800 -0.007 0.000 2.990 372 G HA2 0.548 4.509 3.960 0.001 0.000 0.208 372 G HA3 0.548 4.509 3.960 0.001 0.000 0.208 372 G C -0.493 174.516 174.900 0.181 0.000 1.334 372 G CA -0.534 44.637 45.100 0.118 0.000 1.024 372 G HN 0.550 nan 8.290 nan 0.000 0.574 373 E N 0.977 121.285 120.200 0.179 0.000 2.390 373 E HA 0.065 4.416 4.350 0.001 0.000 0.261 373 E C -0.171 176.415 176.600 -0.022 0.000 1.076 373 E CA -0.229 56.252 56.400 0.135 0.000 0.905 373 E CB 0.362 30.135 29.700 0.121 0.000 0.984 373 E HN 0.447 nan 8.360 nan 0.000 0.427 374 N N 1.412 120.023 118.700 -0.149 0.000 2.721 374 N HA -0.240 4.500 4.740 0.001 0.000 0.249 374 N C -0.672 174.757 175.510 -0.135 0.000 1.072 374 N CA 1.321 54.246 53.050 -0.209 0.000 0.710 374 N CB -1.915 36.553 38.487 -0.031 0.000 0.993 374 N HN 0.725 nan 8.380 nan 0.000 0.547 375 H N -3.824 115.259 119.070 0.022 0.000 2.861 375 H HA -0.207 4.349 4.556 0.001 0.000 0.289 375 H C 0.526 175.819 175.328 -0.058 0.000 1.176 375 H CA 0.678 56.724 56.048 -0.003 0.000 1.146 375 H CB -1.297 28.559 29.762 0.156 0.000 1.330 375 H HN 0.368 nan 8.280 nan 0.000 0.379 376 L N 1.109 122.332 121.223 -0.000 0.000 2.455 376 L HA 0.330 4.671 4.340 0.001 0.000 0.272 376 L C -0.112 176.680 176.870 -0.131 0.000 1.174 376 L CA 0.123 54.920 54.840 -0.071 0.000 0.869 376 L CB 0.707 42.751 42.059 -0.026 0.000 1.130 376 L HN 0.122 nan 8.230 nan 0.000 0.474 377 V N 5.543 125.348 119.914 -0.181 0.000 2.656 377 V HA 0.577 4.697 4.120 0.001 0.000 0.307 377 V C -0.325 175.691 176.094 -0.131 0.000 1.051 377 V CA -0.907 61.295 62.300 -0.163 0.000 0.893 377 V CB 1.917 33.624 31.823 -0.193 0.000 0.999 377 V HN 0.760 nan 8.190 nan 0.000 0.426 378 K N 2.660 123.002 120.400 -0.097 0.000 2.422 378 K HA 0.695 5.016 4.320 0.001 0.000 0.251 378 K C -1.317 175.232 176.600 -0.085 0.000 0.933 378 K CA -0.848 55.389 56.287 -0.082 0.000 0.798 378 K CB 2.839 35.303 32.500 -0.061 0.000 1.238 378 K HN 0.388 nan 8.250 nan 0.000 0.428 379 V N 1.966 121.819 119.914 -0.100 0.000 2.649 379 V HA 0.503 4.624 4.120 0.001 0.000 0.292 379 V C 0.140 176.172 176.094 -0.103 0.000 1.055 379 V CA 0.039 62.273 62.300 -0.111 0.000 1.023 379 V CB 1.033 32.781 31.823 -0.125 0.000 0.992 379 V HN 0.996 nan 8.190 nan 0.000 0.480 380 A N 3.424 126.152 122.820 -0.153 0.000 2.533 380 A HA 0.825 5.146 4.320 0.001 0.000 0.293 380 A C -1.331 176.082 177.584 -0.284 0.000 1.228 380 A CA -0.434 51.449 52.037 -0.257 0.000 0.689 380 A CB 1.967 20.713 19.000 -0.423 0.000 1.303 380 A HN 0.643 nan 8.150 nan 0.000 0.444 381 D N -0.700 119.439 120.400 -0.434 0.000 2.319 381 D HA 0.391 5.031 4.640 0.001 0.000 0.237 381 D C -0.994 175.163 176.300 -0.238 0.000 1.353 381 D CA -0.303 53.492 54.000 -0.343 0.000 0.992 381 D CB 0.188 40.812 40.800 -0.293 0.000 1.368 381 D HN 0.154 nan 8.370 nan 0.000 0.564 382 F N 1.523 121.491 119.950 0.031 0.000 2.802 382 F HA 0.277 4.805 4.527 0.001 0.000 0.300 382 F C 2.075 177.879 175.800 0.007 0.000 1.168 382 F CA 0.203 58.224 58.000 0.034 0.000 1.433 382 F CB -0.454 38.631 39.000 0.142 0.000 1.115 382 F HN 0.603 nan 8.300 nan 0.000 0.582 383 G N 1.047 109.894 108.800 0.078 0.000 2.314 383 G HA2 -0.298 3.662 3.960 0.001 0.000 0.292 383 G HA3 -0.298 3.662 3.960 0.001 0.000 0.292 383 G C 0.957 175.831 174.900 -0.043 0.000 1.059 383 G CA 0.408 45.503 45.100 -0.009 0.000 0.982 383 G HN 0.483 nan 8.290 nan 0.000 0.505 384 L N 0.568 121.746 121.223 -0.074 0.000 2.291 384 L HA -0.064 4.276 4.340 0.001 0.000 0.214 384 L C 3.029 179.530 176.870 -0.614 0.000 1.120 384 L CA 1.558 56.287 54.840 -0.186 0.000 0.799 384 L CB -0.445 41.626 42.059 0.019 0.000 0.925 384 L HN 0.635 nan 8.230 nan 0.000 0.446 385 S N 0.373 115.544 115.700 -0.882 0.000 2.400 385 S HA -0.234 4.237 4.470 0.001 0.000 0.232 385 S C 2.021 176.357 174.600 -0.439 0.000 1.025 385 S CA 1.058 58.597 58.200 -1.102 0.000 0.993 385 S CB -0.317 62.535 63.200 -0.580 0.000 0.808 385 S HN 0.456 nan 8.310 nan 0.000 0.478 386 R N 0.579 120.934 120.500 -0.241 0.000 2.200 386 R HA 0.304 4.644 4.340 0.001 0.000 0.208 386 R C 2.060 178.313 176.300 -0.078 0.000 1.033 386 R CA 0.937 56.972 56.100 -0.108 0.000 1.000 386 R CB -0.358 29.908 30.300 -0.056 0.000 0.906 386 R HN 0.464 nan 8.270 nan 0.000 0.462 387 L N -0.353 120.812 121.223 -0.097 0.000 2.189 387 L HA 0.193 4.533 4.340 0.001 0.000 0.199 387 L C 1.345 178.194 176.870 -0.035 0.000 1.074 387 L CA -0.054 54.756 54.840 -0.051 0.000 0.783 387 L CB -0.370 41.663 42.059 -0.042 0.000 0.955 387 L HN 0.084 nan 8.230 nan 0.000 0.460 388 M N 2.368 121.947 119.600 -0.036 0.000 2.286 388 M HA -0.002 4.479 4.480 0.001 0.000 0.365 388 M C 0.637 176.974 176.300 0.062 0.000 1.443 388 M CA 0.304 55.623 55.300 0.032 0.000 0.951 388 M CB 0.335 33.018 32.600 0.139 0.000 1.961 388 M HN 0.371 nan 8.290 nan 0.000 0.468 389 T N 2.655 117.237 114.554 0.047 0.000 2.788 389 T HA 0.745 5.095 4.350 0.001 0.000 0.287 389 T C 0.608 175.357 174.700 0.082 0.000 1.007 389 T CA -0.161 61.971 62.100 0.054 0.000 1.005 389 T CB 1.120 70.007 68.868 0.031 0.000 1.012 389 T HN 1.348 nan 8.240 nan 0.000 0.530 390 G N 1.371 110.218 108.800 0.079 0.000 2.660 390 G HA2 -0.047 3.913 3.960 0.001 0.000 0.247 390 G HA3 -0.047 3.913 3.960 0.001 0.000 0.247 390 G C -0.374 174.591 174.900 0.108 0.000 1.328 390 G CA 0.018 45.171 45.100 0.088 0.000 0.884 390 G HN 1.253 nan 8.290 nan 0.000 0.531 391 D N -1.059 119.406 120.400 0.108 0.000 2.587 391 D HA 0.282 4.922 4.640 0.001 0.000 0.233 391 D C 1.540 177.918 176.300 0.131 0.000 1.213 391 D CA 0.934 55.003 54.000 0.115 0.000 0.827 391 D CB -0.030 40.827 40.800 0.094 0.000 1.006 391 D HN 0.385 nan 8.370 nan 0.000 0.490 392 T N -0.429 114.204 114.554 0.131 0.000 2.701 392 T HA -0.086 4.265 4.350 0.001 0.000 0.263 392 T C 0.045 174.703 174.700 -0.069 0.000 1.040 392 T CA 1.071 63.199 62.100 0.047 0.000 1.147 392 T CB -0.279 68.576 68.868 -0.022 0.000 0.865 392 T HN 0.241 nan 8.240 nan 0.000 0.426 393 Y N 1.716 122.071 120.300 0.091 0.000 2.330 393 Y HA 0.481 5.031 4.550 0.001 0.000 0.336 393 Y C 0.567 176.540 175.900 0.121 0.000 1.036 393 Y CA -0.982 57.185 58.100 0.112 0.000 1.125 393 Y CB 1.283 39.791 38.460 0.081 0.000 1.194 393 Y HN 0.059 nan 8.280 nan 0.000 0.469 394 T N -0.707 114.013 114.554 0.277 0.000 2.903 394 T HA 0.783 5.133 4.350 0.001 0.000 0.299 394 T C -0.384 174.437 174.700 0.202 0.000 1.093 394 T CA -1.220 60.996 62.100 0.195 0.000 1.002 394 T CB 1.481 70.427 68.868 0.130 0.000 1.127 394 T HN 0.815 nan 8.240 nan 0.000 0.488 395 A N 1.805 124.710 122.820 0.141 0.000 2.566 395 A HA 0.457 4.778 4.320 0.001 0.000 0.245 395 A C 0.038 177.682 177.584 0.099 0.000 1.056 395 A CA 0.458 52.561 52.037 0.110 0.000 0.757 395 A CB -0.924 18.111 19.000 0.059 0.000 0.979 395 A HN 1.248 nan 8.150 nan 0.000 0.508 396 H N 0.683 119.694 119.070 -0.100 0.000 3.151 396 H HA 0.448 5.005 4.556 0.001 0.000 0.333 396 H C 0.020 175.132 175.328 -0.359 0.000 1.093 396 H CA 0.457 56.318 56.048 -0.312 0.000 1.342 396 H CB 0.897 30.319 29.762 -0.567 0.000 1.983 396 H HN 1.968 nan 8.280 nan 0.000 0.503 397 A N 3.004 125.424 122.820 -0.666 0.000 2.704 397 A HA 0.008 4.329 4.320 0.001 0.000 0.299 397 A C 1.894 179.408 177.584 -0.117 0.000 1.507 397 A CA 1.907 53.704 52.037 -0.400 0.000 0.776 397 A CB -2.253 16.502 19.000 -0.408 0.000 1.027 397 A HN 2.358 nan 8.150 nan 0.000 0.475 398 G N -3.669 105.083 108.800 -0.080 0.000 2.184 398 G HA2 0.166 4.126 3.960 0.001 0.000 0.264 398 G HA3 0.166 4.126 3.960 0.001 0.000 0.264 398 G C 0.761 175.701 174.900 0.065 0.000 0.975 398 G CA 1.475 46.575 45.100 -0.001 0.000 0.642 398 G HN 2.630 nan 8.290 nan 0.000 0.536 399 A N -0.982 121.919 122.820 0.135 0.000 2.973 399 A HA 0.900 5.221 4.320 0.001 0.000 0.267 399 A C -0.440 177.312 177.584 0.281 0.000 1.210 399 A CA -0.213 51.952 52.037 0.213 0.000 0.749 399 A CB 0.917 20.089 19.000 0.287 0.000 1.373 399 A HN 0.373 nan 8.150 nan 0.000 0.585 400 K N 0.035 120.646 120.400 0.353 0.000 2.376 400 K HA 0.606 4.926 4.320 0.001 0.000 0.257 400 K C -2.052 174.940 176.600 0.653 0.000 0.939 400 K CA -0.103 56.432 56.287 0.412 0.000 0.809 400 K CB 1.654 34.307 32.500 0.256 0.000 1.121 400 K HN 0.382 nan 8.250 nan 0.000 0.425 401 F N 3.106 123.225 119.950 0.281 0.000 2.480 401 F HA 0.335 4.863 4.527 0.001 0.000 0.329 401 F C -1.942 173.937 175.800 0.132 0.000 1.091 401 F CA -2.786 55.364 58.000 0.248 0.000 0.972 401 F CB 1.541 40.616 39.000 0.126 0.000 1.150 401 F HN 0.310 nan 8.300 nan 0.000 0.467 402 P HA 0.119 nan 4.420 nan 0.000 0.247 402 P C 0.942 178.391 177.300 0.248 0.000 1.756 402 P CA 0.020 63.058 63.100 -0.104 0.000 1.117 402 P CB 0.082 31.480 31.700 -0.502 0.000 1.869 403 I N 2.422 123.116 120.570 0.207 0.000 2.194 403 I HA -0.238 3.933 4.170 0.001 0.000 0.246 403 I C 1.873 178.063 176.117 0.122 0.000 1.093 403 I CA 1.702 63.073 61.300 0.118 0.000 1.355 403 I CB -0.979 37.026 38.000 0.010 0.000 1.046 403 I HN 0.316 nan 8.210 nan 0.000 0.413 404 K N -1.031 119.477 120.400 0.180 0.000 2.504 404 K HA -0.138 4.183 4.320 0.001 0.000 0.195 404 K C 1.627 178.241 176.600 0.024 0.000 1.036 404 K CA 0.653 56.955 56.287 0.025 0.000 0.984 404 K CB 0.020 32.466 32.500 -0.090 0.000 0.788 404 K HN 0.467 nan 8.250 nan 0.000 0.488 405 W N 1.192 122.582 121.300 0.151 0.000 3.127 405 W HA 0.111 4.771 4.660 0.001 0.000 0.344 405 W C -0.055 176.633 176.519 0.281 0.000 1.151 405 W CA -0.144 57.343 57.345 0.238 0.000 1.765 405 W CB 0.651 30.202 29.460 0.151 0.000 1.085 405 W HN -0.202 nan 8.180 nan 0.000 0.596 406 T N 1.417 116.160 114.554 0.316 0.000 2.799 406 T HA 0.509 4.859 4.350 0.001 0.000 0.286 406 T C 0.371 174.840 174.700 -0.385 0.000 0.973 406 T CA -0.307 61.839 62.100 0.077 0.000 1.035 406 T CB 2.033 70.975 68.868 0.123 0.000 0.932 406 T HN -0.035 nan 8.240 nan 0.000 0.469 407 A N 4.946 127.380 122.820 -0.644 0.000 2.425 407 A HA 0.410 4.731 4.320 0.001 0.000 0.242 407 A C -1.279 175.765 177.584 -0.900 0.000 1.077 407 A CA -1.201 50.076 52.037 -1.266 0.000 0.781 407 A CB -0.092 18.468 19.000 -0.735 0.000 1.020 407 A HN 0.523 nan 8.150 nan 0.000 0.494 408 P HA -0.184 nan 4.420 nan 0.000 0.216 408 P C 1.333 178.391 177.300 -0.403 0.000 1.153 408 P CA 1.543 64.263 63.100 -0.633 0.000 0.848 408 P CB 0.094 31.076 31.700 -1.197 0.000 0.787 409 E N -0.193 119.725 120.200 -0.471 0.000 2.268 409 E HA -0.098 4.252 4.350 0.001 0.000 0.195 409 E C 1.464 177.944 176.600 -0.199 0.000 0.995 409 E CA 1.383 57.669 56.400 -0.191 0.000 0.836 409 E CB -1.084 28.541 29.700 -0.125 0.000 0.763 409 E HN 0.175 nan 8.360 nan 0.000 0.491 410 S N 1.058 116.530 115.700 -0.380 0.000 2.395 410 S HA 0.078 4.549 4.470 0.001 0.000 0.225 410 S C 2.143 176.636 174.600 -0.177 0.000 1.027 410 S CA 0.540 58.428 58.200 -0.521 0.000 0.965 410 S CB -0.189 62.391 63.200 -1.033 0.000 0.812 410 S HN 0.168 nan 8.310 nan 0.000 0.482 411 L N 1.260 122.370 121.223 -0.189 0.000 1.994 411 L HA -0.114 4.226 4.340 0.001 0.000 0.208 411 L C 2.830 179.583 176.870 -0.195 0.000 1.071 411 L CA 1.425 56.161 54.840 -0.172 0.000 0.745 411 L CB -0.656 41.245 42.059 -0.264 0.000 0.892 411 L HN 0.334 nan 8.230 nan 0.000 0.431 412 A N -1.149 121.401 122.820 -0.449 0.000 1.897 412 A HA -0.154 4.166 4.320 0.001 0.000 0.215 412 A C 1.562 178.709 177.584 -0.728 0.000 1.181 412 A CA 1.427 52.994 52.037 -0.782 0.000 0.620 412 A CB -0.417 17.894 19.000 -1.150 0.000 0.821 412 A HN 0.473 nan 8.150 nan 0.000 0.443 413 Y N -2.335 117.916 120.300 -0.082 0.000 2.527 413 Y HA 0.262 4.813 4.550 0.001 0.000 0.247 413 Y C 0.757 176.657 175.900 0.001 0.000 1.138 413 Y CA -0.565 57.507 58.100 -0.046 0.000 1.228 413 Y CB -0.220 38.209 38.460 -0.051 0.000 1.252 413 Y HN 0.434 nan 8.280 nan 0.000 0.531 414 N N 1.363 120.143 118.700 0.134 0.000 2.725 414 N HA -0.266 4.475 4.740 0.001 0.000 0.249 414 N C -0.180 175.465 175.510 0.224 0.000 1.103 414 N CA 0.707 53.912 53.050 0.259 0.000 0.707 414 N CB -0.618 38.041 38.487 0.286 0.000 1.043 414 N HN 0.409 nan 8.380 nan 0.000 0.553 415 K N 0.928 121.356 120.400 0.046 0.000 2.268 415 K HA 0.282 4.602 4.320 0.001 0.000 0.276 415 K C -0.961 175.547 176.600 -0.154 0.000 1.080 415 K CA -0.370 55.934 56.287 0.028 0.000 0.910 415 K CB 0.119 32.633 32.500 0.024 0.000 1.163 415 K HN 0.044 nan 8.250 nan 0.000 0.465 416 F N 2.018 121.990 119.950 0.037 0.000 2.450 416 F HA 0.376 4.904 4.527 0.001 0.000 0.332 416 F C 0.485 176.295 175.800 0.017 0.000 1.093 416 F CA -0.117 57.896 58.000 0.022 0.000 1.003 416 F CB 2.032 41.033 39.000 0.002 0.000 1.151 416 F HN 0.626 nan 8.300 nan 0.000 0.474 417 S N 1.554 117.367 115.700 0.189 0.000 2.672 417 S HA 0.477 4.948 4.470 0.001 0.000 0.271 417 S C 0.404 175.099 174.600 0.157 0.000 1.171 417 S CA -0.887 57.390 58.200 0.127 0.000 0.817 417 S CB 0.661 63.904 63.200 0.072 0.000 1.150 417 S HN 0.501 nan 8.310 nan 0.000 0.478 418 I N 1.215 121.869 120.570 0.140 0.000 2.264 418 I HA -0.168 4.002 4.170 0.001 0.000 0.248 418 I C 2.090 178.303 176.117 0.160 0.000 1.111 418 I CA 1.130 62.547 61.300 0.194 0.000 1.382 418 I CB -0.299 37.801 38.000 0.166 0.000 1.060 418 I HN 0.547 nan 8.210 nan 0.000 0.418 419 K N 0.621 121.074 120.400 0.088 0.000 2.217 419 K HA -0.053 4.268 4.320 0.001 0.000 0.202 419 K C 2.222 178.898 176.600 0.126 0.000 1.051 419 K CA 1.514 57.834 56.287 0.055 0.000 0.952 419 K CB -0.415 32.103 32.500 0.031 0.000 0.736 419 K HN 0.434 nan 8.250 nan 0.000 0.453 420 S N 1.016 116.795 115.700 0.132 0.000 2.428 420 S HA -0.095 4.375 4.470 0.001 0.000 0.230 420 S C 1.425 176.212 174.600 0.312 0.000 1.014 420 S CA 0.893 59.188 58.200 0.159 0.000 0.957 420 S CB -0.058 63.145 63.200 0.005 0.000 0.784 420 S HN 0.103 nan 8.310 nan 0.000 0.499 421 D N 1.771 122.376 120.400 0.340 0.000 2.117 421 D HA -0.008 4.633 4.640 0.001 0.000 0.198 421 D C 2.100 178.721 176.300 0.535 0.000 0.982 421 D CA 0.849 55.125 54.000 0.460 0.000 0.828 421 D CB -0.524 40.588 40.800 0.521 0.000 0.967 421 D HN 0.307 nan 8.370 nan 0.000 0.464 422 V N 0.918 120.970 119.914 0.230 0.000 2.287 422 V HA -0.217 3.903 4.120 0.001 0.000 0.248 422 V C 2.198 178.461 176.094 0.281 0.000 1.053 422 V CA 1.411 63.670 62.300 -0.067 0.000 1.027 422 V CB -0.512 31.087 31.823 -0.373 0.000 0.646 422 V HN 0.401 nan 8.190 nan 0.000 0.447 423 W N 1.154 122.561 121.300 0.178 0.000 2.335 423 W HA -0.275 4.386 4.660 0.001 0.000 0.311 423 W C 2.481 179.245 176.519 0.408 0.000 1.213 423 W CA 2.638 60.166 57.345 0.305 0.000 1.274 423 W CB -0.536 29.058 29.460 0.223 0.000 1.148 423 W HN 0.300 nan 8.180 nan 0.000 0.498 424 A N 0.011 123.256 122.820 0.708 0.000 1.933 424 A HA -0.225 4.096 4.320 0.001 0.000 0.218 424 A C 1.904 179.794 177.584 0.510 0.000 1.175 424 A CA 1.542 53.957 52.037 0.630 0.000 0.628 424 A CB -1.572 17.756 19.000 0.548 0.000 0.814 424 A HN 0.373 nan 8.150 nan 0.000 0.444 425 F N 1.332 121.496 119.950 0.356 0.000 2.126 425 F HA -0.098 4.430 4.527 0.001 0.000 0.299 425 F C 2.266 178.177 175.800 0.184 0.000 1.096 425 F CA 1.553 59.726 58.000 0.288 0.000 1.255 425 F CB -0.676 38.578 39.000 0.424 0.000 0.997 425 F HN 0.203 nan 8.300 nan 0.000 0.479 426 G N -0.189 108.685 108.800 0.123 0.000 2.422 426 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 426 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 426 G C 1.719 176.673 174.900 0.090 0.000 1.146 426 G CA 1.195 46.152 45.100 -0.238 0.000 0.769 426 G HN 0.358 nan 8.290 nan 0.000 0.547 427 V N 0.813 120.960 119.914 0.388 0.000 2.358 427 V HA -0.120 4.001 4.120 0.001 0.000 0.246 427 V C 2.651 178.876 176.094 0.218 0.000 1.047 427 V CA 1.493 63.955 62.300 0.270 0.000 1.035 427 V CB -0.495 31.302 31.823 -0.043 0.000 0.658 427 V HN 0.363 nan 8.190 nan 0.000 0.452 428 L N -0.058 121.280 121.223 0.192 0.000 2.043 428 L HA -0.179 4.162 4.340 0.001 0.000 0.212 428 L C 2.178 179.008 176.870 -0.067 0.000 1.075 428 L CA 1.902 56.804 54.840 0.104 0.000 0.752 428 L CB -0.668 41.399 42.059 0.013 0.000 0.891 428 L HN 0.219 nan 8.230 nan 0.000 0.432 429 L N -2.260 118.816 121.223 -0.246 0.000 2.083 429 L HA -0.241 4.099 4.340 0.001 0.000 0.209 429 L C 2.396 179.249 176.870 -0.028 0.000 1.083 429 L CA 1.685 56.383 54.840 -0.236 0.000 0.752 429 L CB -0.664 41.221 42.059 -0.290 0.000 0.899 429 L HN 0.506 nan 8.230 nan 0.000 0.433 430 W N 1.266 122.522 121.300 -0.073 0.000 2.381 430 W HA -0.164 4.496 4.660 0.001 0.000 0.301 430 W C 2.421 178.921 176.519 -0.032 0.000 1.205 430 W CA 1.353 58.691 57.345 -0.011 0.000 1.285 430 W CB 0.083 29.591 29.460 0.080 0.000 1.133 430 W HN 0.072 nan 8.180 nan 0.000 0.521 431 E N 0.155 120.539 120.200 0.307 0.000 2.118 431 E HA -0.277 4.073 4.350 0.001 0.000 0.195 431 E C 2.057 178.628 176.600 -0.048 0.000 0.992 431 E CA 1.866 58.376 56.400 0.183 0.000 0.804 431 E CB -0.458 29.412 29.700 0.283 0.000 0.741 431 E HN 0.403 nan 8.360 nan 0.000 0.458 432 I N 0.784 121.294 120.570 -0.100 0.000 2.233 432 I HA -0.217 3.954 4.170 0.001 0.000 0.243 432 I C 2.529 178.424 176.117 -0.370 0.000 1.093 432 I CA 0.826 62.005 61.300 -0.202 0.000 1.380 432 I CB -0.245 37.643 38.000 -0.187 0.000 1.067 432 I HN 0.058 nan 8.210 nan 0.000 0.413 433 A N 0.402 123.023 122.820 -0.332 0.000 1.978 433 A HA -0.217 4.104 4.320 0.001 0.000 0.220 433 A C 2.185 179.511 177.584 -0.430 0.000 1.170 433 A CA 2.308 54.120 52.037 -0.375 0.000 0.636 433 A CB -1.065 17.756 19.000 -0.298 0.000 0.810 433 A HN 0.540 nan 8.150 nan 0.000 0.448 434 T N -6.374 107.892 114.554 -0.481 0.000 3.122 434 T HA 0.242 4.593 4.350 0.001 0.000 0.250 434 T C 0.265 174.944 174.700 -0.035 0.000 1.067 434 T CA 0.193 62.078 62.100 -0.358 0.000 0.966 434 T CB -0.699 67.729 68.868 -0.733 0.000 1.002 434 T HN 0.530 nan 8.240 nan 0.000 0.542 435 Y N 1.207 121.420 120.300 -0.146 0.000 3.389 435 Y HA -0.117 4.434 4.550 0.001 0.000 0.213 435 Y C 1.365 177.248 175.900 -0.028 0.000 1.272 435 Y CA 0.797 58.853 58.100 -0.073 0.000 1.444 435 Y CB -2.148 36.266 38.460 -0.077 0.000 1.445 435 Y HN 0.722 nan 8.280 nan 0.000 0.583 436 G N -0.621 108.225 108.800 0.077 0.000 2.171 436 G HA2 -0.305 3.656 3.960 0.001 0.000 0.238 436 G HA3 -0.305 3.656 3.960 0.001 0.000 0.238 436 G C 0.195 175.189 174.900 0.155 0.000 1.039 436 G CA -0.000 45.181 45.100 0.136 0.000 0.759 436 G HN 0.430 nan 8.290 nan 0.000 0.501 437 M N 0.637 120.304 119.600 0.112 0.000 2.226 437 M HA 0.325 4.805 4.480 0.001 0.000 0.324 437 M C 0.994 177.521 176.300 0.379 0.000 1.112 437 M CA 0.189 55.604 55.300 0.192 0.000 1.176 437 M CB 0.652 33.322 32.600 0.117 0.000 1.430 437 M HN 0.170 nan 8.290 nan 0.000 0.462 438 S N 2.755 118.654 115.700 0.331 0.000 2.528 438 S HA 0.306 4.777 4.470 0.001 0.000 0.277 438 S C -2.120 172.594 174.600 0.190 0.000 1.297 438 S CA -1.151 57.223 58.200 0.289 0.000 1.052 438 S CB 0.112 63.446 63.200 0.223 0.000 0.917 438 S HN 0.389 nan 8.310 nan 0.000 0.492 439 P HA 0.092 nan 4.420 nan 0.000 0.272 439 P C -0.805 176.269 177.300 -0.376 0.000 1.230 439 P CA -0.260 62.434 63.100 -0.677 0.000 0.788 439 P CB -0.103 31.050 31.700 -0.913 0.000 0.949 440 Y N -2.505 117.448 120.300 -0.579 0.000 2.980 440 Y HA -0.171 4.379 4.550 0.001 0.000 0.199 440 Y C -1.691 174.132 175.900 -0.128 0.000 1.319 440 Y CA -0.348 57.583 58.100 -0.281 0.000 0.877 440 Y CB -2.639 35.688 38.460 -0.222 0.000 1.259 440 Y HN 0.356 nan 8.280 nan 0.000 0.437 441 P HA 0.169 nan 4.420 nan 0.000 0.264 441 P C 1.169 178.511 177.300 0.070 0.000 1.193 441 P CA 1.809 64.959 63.100 0.082 0.000 0.763 441 P CB 0.952 32.731 31.700 0.132 0.000 0.810 442 G N 2.836 111.672 108.800 0.060 0.000 2.205 442 G HA2 -0.266 3.695 3.960 0.001 0.000 0.261 442 G HA3 -0.266 3.695 3.960 0.001 0.000 0.261 442 G C 0.129 175.040 174.900 0.018 0.000 0.980 442 G CA -0.273 44.851 45.100 0.039 0.000 0.632 442 G HN 0.508 nan 8.290 nan 0.000 0.533 443 I N 1.852 122.434 120.570 0.020 0.000 2.325 443 I HA 0.234 4.405 4.170 0.001 0.000 0.291 443 I C 0.323 176.424 176.117 -0.027 0.000 1.019 443 I CA -0.675 60.614 61.300 -0.019 0.000 1.302 443 I CB 1.042 39.026 38.000 -0.027 0.000 1.401 443 I HN 0.065 nan 8.210 nan 0.000 0.485 444 D N 5.518 125.897 120.400 -0.035 0.000 2.414 444 D HA 0.053 4.693 4.640 0.001 0.000 0.242 444 D C 1.209 177.479 176.300 -0.049 0.000 1.129 444 D CA 0.009 53.992 54.000 -0.027 0.000 0.885 444 D CB 1.317 42.105 40.800 -0.020 0.000 1.198 444 D HN 0.460 nan 8.370 nan 0.000 0.437 445 L N 2.558 123.761 121.223 -0.033 0.000 2.081 445 L HA -0.273 4.068 4.340 0.001 0.000 0.212 445 L C 2.536 179.377 176.870 -0.050 0.000 1.080 445 L CA 1.414 56.227 54.840 -0.045 0.000 0.754 445 L CB -0.555 41.499 42.059 -0.007 0.000 0.893 445 L HN 0.440 nan 8.230 nan 0.000 0.433 446 S N -1.385 114.297 115.700 -0.031 0.000 2.474 446 S HA -0.160 4.311 4.470 0.001 0.000 0.235 446 S C 1.686 176.270 174.600 -0.026 0.000 0.997 446 S CA 0.643 58.830 58.200 -0.023 0.000 0.949 446 S CB -0.156 63.035 63.200 -0.015 0.000 0.766 446 S HN 0.538 nan 8.310 nan 0.000 0.517 447 Q N 0.129 119.899 119.800 -0.049 0.000 2.352 447 Q HA 0.238 4.579 4.340 0.001 0.000 0.212 447 Q C 1.801 177.751 176.000 -0.083 0.000 0.888 447 Q CA 0.128 55.897 55.803 -0.057 0.000 0.934 447 Q CB 0.098 28.792 28.738 -0.073 0.000 1.093 447 Q HN 0.442 nan 8.270 nan 0.000 0.523 448 V N 0.502 120.342 119.914 -0.123 0.000 2.287 448 V HA -0.307 3.814 4.120 0.001 0.000 0.248 448 V C 1.913 177.934 176.094 -0.122 0.000 1.053 448 V CA 2.054 64.221 62.300 -0.221 0.000 1.027 448 V CB -0.619 30.983 31.823 -0.367 0.000 0.646 448 V HN 0.408 nan 8.190 nan 0.000 0.447 449 Y N 1.193 121.418 120.300 -0.126 0.000 2.145 449 Y HA -0.249 4.301 4.550 0.001 0.000 0.286 449 Y C 2.531 178.444 175.900 0.022 0.000 1.145 449 Y CA 2.214 60.282 58.100 -0.053 0.000 1.148 449 Y CB -0.157 38.262 38.460 -0.069 0.000 0.981 449 Y HN 0.380 nan 8.280 nan 0.000 0.507 450 E N -0.021 120.197 120.200 0.029 0.000 2.072 450 E HA -0.179 4.171 4.350 0.001 0.000 0.191 450 E C 2.248 178.795 176.600 -0.088 0.000 0.985 450 E CA 1.297 57.684 56.400 -0.021 0.000 0.801 450 E CB -0.259 29.456 29.700 0.025 0.000 0.750 450 E HN 0.479 nan 8.360 nan 0.000 0.452 451 L N 0.763 121.942 121.223 -0.073 0.000 1.989 451 L HA -0.238 4.103 4.340 0.001 0.000 0.211 451 L C 2.519 179.407 176.870 0.030 0.000 1.071 451 L CA 1.116 55.937 54.840 -0.031 0.000 0.749 451 L CB -0.507 41.514 42.059 -0.064 0.000 0.890 451 L HN 0.195 nan 8.230 nan 0.000 0.431 452 L N -0.428 120.799 121.223 0.008 0.000 2.042 452 L HA -0.254 4.086 4.340 0.001 0.000 0.210 452 L C 2.566 179.437 176.870 0.003 0.000 1.076 452 L CA 1.399 56.307 54.840 0.114 0.000 0.749 452 L CB -0.521 41.631 42.059 0.155 0.000 0.893 452 L HN 0.353 nan 8.230 nan 0.000 0.432 453 E N 0.571 120.613 120.200 -0.263 0.000 2.204 453 E HA -0.199 4.152 4.350 0.001 0.000 0.195 453 E C 1.299 177.612 176.600 -0.478 0.000 0.990 453 E CA 0.961 56.932 56.400 -0.715 0.000 0.821 453 E CB 0.224 29.598 29.700 -0.544 0.000 0.750 453 E HN 0.404 nan 8.360 nan 0.000 0.477 454 K N 0.356 120.622 120.400 -0.223 0.000 2.500 454 K HA 0.018 4.338 4.320 0.001 0.000 0.206 454 K C -0.224 176.345 176.600 -0.050 0.000 1.034 454 K CA 0.344 56.553 56.287 -0.130 0.000 1.179 454 K CB 0.525 32.983 32.500 -0.070 0.000 0.884 454 K HN -0.003 nan 8.250 nan 0.000 0.493 455 D N -0.087 120.286 120.400 -0.045 0.000 3.041 455 D HA -0.247 4.394 4.640 0.001 0.000 0.220 455 D C -0.912 175.425 176.300 0.062 0.000 1.157 455 D CA 0.513 54.523 54.000 0.017 0.000 0.876 455 D CB -1.457 39.336 40.800 -0.012 0.000 1.107 455 D HN 0.371 nan 8.370 nan 0.000 0.422 456 Y N 1.259 121.564 120.300 0.008 0.000 2.442 456 Y HA 0.442 4.993 4.550 0.001 0.000 0.330 456 Y C 0.403 176.338 175.900 0.058 0.000 1.129 456 Y CA 0.253 58.370 58.100 0.029 0.000 1.365 456 Y CB 0.425 38.891 38.460 0.010 0.000 1.233 456 Y HN -0.093 nan 8.280 nan 0.000 0.529 457 R N 5.755 125.773 120.500 -0.804 0.000 2.771 457 R HA 0.344 4.685 4.340 0.001 0.000 0.274 457 R C -0.833 175.008 176.300 -0.764 0.000 0.987 457 R CA -1.205 54.559 56.100 -0.561 0.000 0.908 457 R CB 1.755 31.964 30.300 -0.153 0.000 1.213 457 R HN 0.849 nan 8.270 nan 0.000 0.468 458 M N 2.192 121.414 119.600 -0.629 0.000 2.250 458 M HA -0.005 4.475 4.480 0.001 0.000 0.337 458 M C 0.697 177.016 176.300 0.033 0.000 1.161 458 M CA 0.788 55.833 55.300 -0.426 0.000 1.088 458 M CB 0.199 32.291 32.600 -0.847 0.000 1.639 458 M HN 0.394 nan 8.290 nan 0.000 0.447 459 E N 2.209 122.451 120.200 0.070 0.000 2.392 459 E HA 0.199 4.550 4.350 0.001 0.000 0.259 459 E C -0.332 176.255 176.600 -0.022 0.000 1.108 459 E CA -0.813 55.629 56.400 0.069 0.000 0.916 459 E CB 0.526 30.249 29.700 0.038 0.000 0.989 459 E HN 0.501 nan 8.360 nan 0.000 0.432 460 R N 2.091 122.229 120.500 -0.604 0.000 2.480 460 R HA 0.064 4.405 4.340 0.001 0.000 0.303 460 R C -2.048 174.086 176.300 -0.275 0.000 0.985 460 R CA -1.143 54.455 56.100 -0.837 0.000 1.051 460 R CB -0.037 29.661 30.300 -1.003 0.000 0.935 460 R HN 0.389 nan 8.270 nan 0.000 0.410 461 P HA 0.061 nan 4.420 nan 0.000 0.269 461 P C -0.843 176.361 177.300 -0.161 0.000 1.215 461 P CA 0.151 63.132 63.100 -0.199 0.000 0.780 461 P CB 0.521 31.986 31.700 -0.391 0.000 0.898 462 E N 0.996 121.124 120.200 -0.120 0.000 2.415 462 E HA 0.355 4.705 4.350 0.001 0.000 0.260 462 E C 1.323 177.881 176.600 -0.070 0.000 1.016 462 E CA 0.148 56.500 56.400 -0.080 0.000 0.924 462 E CB -1.301 28.367 29.700 -0.053 0.000 0.961 462 E HN 0.905 nan 8.360 nan 0.000 0.459 463 G N 0.842 109.608 108.800 -0.058 0.000 2.155 463 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 463 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 463 G C 0.746 175.620 174.900 -0.044 0.000 0.983 463 G CA 0.639 45.717 45.100 -0.037 0.000 0.676 463 G HN 1.741 nan 8.290 nan 0.000 0.528 464 C N 1.810 121.066 119.300 -0.074 0.000 2.514 464 C HA 0.677 5.138 4.460 0.001 0.000 0.392 464 C C -1.096 173.878 174.990 -0.027 0.000 1.294 464 C CA -1.942 57.040 59.018 -0.061 0.000 1.957 464 C CB 0.182 27.868 27.740 -0.090 0.000 2.541 464 C HN 0.375 nan 8.230 nan 0.000 0.569 465 P HA 0.156 nan 4.420 nan 0.000 0.269 465 P C 0.498 177.815 177.300 0.027 0.000 1.215 465 P CA 0.263 63.370 63.100 0.012 0.000 0.780 465 P CB 0.549 32.264 31.700 0.025 0.000 0.898 466 E N 1.921 122.135 120.200 0.022 0.000 2.058 466 E HA -0.218 4.132 4.350 0.001 0.000 0.194 466 E C 1.458 178.085 176.600 0.046 0.000 0.997 466 E CA 1.791 58.220 56.400 0.048 0.000 0.801 466 E CB -0.329 29.385 29.700 0.024 0.000 0.746 466 E HN 0.335 nan 8.360 nan 0.000 0.450 467 K N -0.634 119.764 120.400 -0.002 0.000 2.097 467 K HA -0.096 4.224 4.320 0.001 0.000 0.206 467 K C 2.048 178.598 176.600 -0.082 0.000 1.049 467 K CA 1.210 57.466 56.287 -0.053 0.000 0.933 467 K CB -0.063 32.392 32.500 -0.076 0.000 0.717 467 K HN 0.020 nan 8.250 nan 0.000 0.442 468 V N 0.284 120.180 119.914 -0.030 0.000 2.307 468 V HA -0.249 3.872 4.120 0.001 0.000 0.245 468 V C 1.960 178.061 176.094 0.012 0.000 1.045 468 V CA 1.560 63.858 62.300 -0.004 0.000 1.024 468 V CB -0.524 31.355 31.823 0.093 0.000 0.651 468 V HN 0.269 nan 8.190 nan 0.000 0.449 469 Y N 1.317 121.564 120.300 -0.089 0.000 2.181 469 Y HA -0.226 4.325 4.550 0.001 0.000 0.288 469 Y C 2.518 178.326 175.900 -0.153 0.000 1.146 469 Y CA 1.842 59.877 58.100 -0.110 0.000 1.164 469 Y CB -0.319 38.106 38.460 -0.058 0.000 0.982 469 Y HN 0.387 nan 8.280 nan 0.000 0.515 470 E N -0.102 120.008 120.200 -0.148 0.000 2.070 470 E HA -0.264 4.087 4.350 0.001 0.000 0.197 470 E C 2.273 178.694 176.600 -0.299 0.000 1.004 470 E CA 1.684 57.943 56.400 -0.235 0.000 0.805 470 E CB -0.441 29.184 29.700 -0.125 0.000 0.744 470 E HN 0.467 nan 8.360 nan 0.000 0.451 471 L N 0.284 121.355 121.223 -0.254 0.000 2.046 471 L HA -0.217 4.124 4.340 0.001 0.000 0.208 471 L C 2.591 179.241 176.870 -0.367 0.000 1.077 471 L CA 1.017 55.709 54.840 -0.248 0.000 0.747 471 L CB -0.257 41.691 42.059 -0.187 0.000 0.896 471 L HN 0.237 nan 8.230 nan 0.000 0.432 472 M N -1.194 118.107 119.600 -0.499 0.000 2.073 472 M HA -0.250 4.231 4.480 0.001 0.000 0.258 472 M C 2.411 177.934 176.300 -1.295 0.000 1.070 472 M CA 1.627 56.318 55.300 -1.015 0.000 1.103 472 M CB -0.534 31.390 32.600 -1.126 0.000 1.321 472 M HN 0.143 nan 8.290 nan 0.000 0.405 473 R N 0.277 120.226 120.500 -0.919 0.000 2.105 473 R HA -0.073 4.267 4.340 0.001 0.000 0.239 473 R C 2.248 178.329 176.300 -0.366 0.000 1.135 473 R CA 1.752 57.502 56.100 -0.584 0.000 0.967 473 R CB -1.179 28.811 30.300 -0.516 0.000 0.861 473 R HN 0.477 nan 8.270 nan 0.000 0.442 474 A N 0.039 122.651 122.820 -0.347 0.000 1.930 474 A HA -0.137 4.183 4.320 0.001 0.000 0.217 474 A C 2.548 180.011 177.584 -0.202 0.000 1.175 474 A CA 1.367 53.279 52.037 -0.208 0.000 0.627 474 A CB -0.703 18.192 19.000 -0.176 0.000 0.815 474 A HN 0.396 nan 8.150 nan 0.000 0.443 475 C N -2.209 116.877 119.300 -0.357 0.000 2.432 475 C HA -0.072 4.388 4.460 0.001 0.000 0.280 475 C C 1.385 176.244 174.990 -0.219 0.000 1.353 475 C CA -0.139 58.700 59.018 -0.298 0.000 1.766 475 C CB -1.370 26.136 27.740 -0.391 0.000 1.924 475 C HN 0.811 nan 8.230 nan 0.000 0.509 476 W N 0.949 121.988 121.300 -0.434 0.000 3.269 476 W HA 0.308 4.969 4.660 0.002 0.000 0.413 476 W C 0.443 176.879 176.519 -0.139 0.000 1.057 476 W CA -0.642 56.227 57.345 -0.795 0.000 1.953 476 W CB -1.192 27.668 29.460 -1.000 0.000 1.053 476 W HN 0.377 nan 8.180 nan 0.000 0.753 477 Q N 0.317 120.253 119.800 0.227 0.000 2.337 477 Q HA -0.108 4.233 4.340 0.001 0.000 0.270 477 Q C 1.484 177.775 176.000 0.486 0.000 1.002 477 Q CA 0.148 56.126 55.803 0.292 0.000 0.888 477 Q CB 1.082 29.919 28.738 0.166 0.000 1.222 477 Q HN 0.375 nan 8.270 nan 0.000 0.400 478 W N 4.264 125.729 121.300 0.274 0.000 2.335 478 W HA -0.168 4.492 4.660 0.001 0.000 0.311 478 W C -0.262 176.349 176.519 0.153 0.000 1.213 478 W CA 0.910 58.389 57.345 0.223 0.000 1.274 478 W CB 0.405 29.933 29.460 0.113 0.000 1.148 478 W HN 0.511 nan 8.180 nan 0.000 0.498 479 N N 1.689 120.571 118.700 0.303 0.000 2.411 479 N HA 0.049 4.790 4.740 0.001 0.000 0.259 479 N C -1.678 173.882 175.510 0.084 0.000 1.103 479 N CA -1.059 52.080 53.050 0.148 0.000 0.954 479 N CB 0.821 39.422 38.487 0.190 0.000 1.085 479 N HN -0.029 nan 8.380 nan 0.000 0.485 480 P HA -0.198 nan 4.420 nan 0.000 0.216 480 P C 1.350 178.672 177.300 0.036 0.000 1.154 480 P CA 1.538 64.656 63.100 0.030 0.000 0.865 480 P CB 0.147 31.841 31.700 -0.009 0.000 0.789 481 S N -1.299 114.419 115.700 0.031 0.000 2.469 481 S HA -0.145 4.325 4.470 0.001 0.000 0.238 481 S C 1.488 176.105 174.600 0.028 0.000 0.998 481 S CA 1.224 59.438 58.200 0.025 0.000 0.957 481 S CB -1.103 62.112 63.200 0.024 0.000 0.764 481 S HN 0.058 nan 8.310 nan 0.000 0.514 482 D N 1.356 121.786 120.400 0.049 0.000 2.347 482 D HA 0.118 4.758 4.640 0.001 0.000 0.213 482 D C 0.670 176.986 176.300 0.026 0.000 0.985 482 D CA 0.321 54.349 54.000 0.046 0.000 0.879 482 D CB -0.024 40.823 40.800 0.078 0.000 0.919 482 D HN 0.532 nan 8.370 nan 0.000 0.526 483 R N 1.452 121.966 120.500 0.024 0.000 2.490 483 R HA 0.277 4.617 4.340 0.001 0.000 0.278 483 R C -2.175 174.090 176.300 -0.058 0.000 1.069 483 R CA -1.377 54.717 56.100 -0.011 0.000 1.080 483 R CB 0.376 30.684 30.300 0.014 0.000 1.030 483 R HN -0.000 nan 8.270 nan 0.000 0.491 484 P HA -0.004 nan 4.420 nan 0.000 0.274 484 P C -0.512 176.684 177.300 -0.174 0.000 1.246 484 P CA -0.369 62.664 63.100 -0.111 0.000 0.795 484 P CB 0.805 32.438 31.700 -0.111 0.000 1.006 485 S N 0.165 115.789 115.700 -0.127 0.000 2.617 485 S HA 0.228 4.699 4.470 0.001 0.000 0.269 485 S C 0.962 175.474 174.600 -0.148 0.000 1.292 485 S CA -0.322 57.798 58.200 -0.133 0.000 1.010 485 S CB -0.069 63.114 63.200 -0.028 0.000 0.944 485 S HN 0.202 nan 8.310 nan 0.000 0.536 486 F N 1.042 120.961 119.950 -0.052 0.000 2.293 486 F HA 0.074 4.602 4.527 0.001 0.000 0.300 486 F C 2.695 178.478 175.800 -0.029 0.000 1.086 486 F CA 1.014 58.954 58.000 -0.101 0.000 1.375 486 F CB -1.144 37.770 39.000 -0.143 0.000 1.045 486 F HN 0.795 nan 8.300 nan 0.000 0.516 487 A N 0.001 122.918 122.820 0.161 0.000 1.902 487 A HA -0.218 4.103 4.320 0.001 0.000 0.217 487 A C 2.142 179.801 177.584 0.124 0.000 1.181 487 A CA 1.918 54.038 52.037 0.138 0.000 0.623 487 A CB -0.730 18.326 19.000 0.093 0.000 0.818 487 A HN 0.422 nan 8.150 nan 0.000 0.443 488 E N -0.330 119.909 120.200 0.065 0.000 2.072 488 E HA -0.115 4.236 4.350 0.001 0.000 0.191 488 E C 1.891 178.514 176.600 0.038 0.000 0.985 488 E CA 1.168 57.586 56.400 0.030 0.000 0.801 488 E CB -0.277 29.416 29.700 -0.012 0.000 0.750 488 E HN 0.695 nan 8.360 nan 0.000 0.452 489 I N 0.572 121.176 120.570 0.056 0.000 2.179 489 I HA -0.292 3.878 4.170 0.001 0.000 0.242 489 I C 2.583 178.855 176.117 0.259 0.000 1.088 489 I CA 1.467 62.834 61.300 0.111 0.000 1.357 489 I CB -0.317 37.731 38.000 0.081 0.000 1.051 489 I HN 0.179 nan 8.210 nan 0.000 0.409 490 H N 0.838 120.004 119.070 0.159 0.000 2.352 490 H HA -0.255 4.301 4.556 0.001 0.000 0.299 490 H C 2.169 177.597 175.328 0.167 0.000 1.097 490 H CA 2.132 58.289 56.048 0.182 0.000 1.311 490 H CB -0.074 29.749 29.762 0.102 0.000 1.377 490 H HN 0.201 nan 8.280 nan 0.000 0.504 491 Q N 0.389 120.214 119.800 0.042 0.000 2.124 491 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 491 Q C 2.345 178.311 176.000 -0.058 0.000 0.977 491 Q CA 1.909 57.685 55.803 -0.044 0.000 0.850 491 Q CB -0.699 28.049 28.738 0.016 0.000 0.901 491 Q HN 0.570 nan 8.270 nan 0.000 0.429 492 A N -0.781 122.005 122.820 -0.057 0.000 1.898 492 A HA -0.099 4.221 4.320 0.001 0.000 0.216 492 A C 1.856 179.336 177.584 -0.174 0.000 1.181 492 A CA 1.294 53.246 52.037 -0.142 0.000 0.620 492 A CB -0.847 18.015 19.000 -0.231 0.000 0.819 492 A HN 0.452 nan 8.150 nan 0.000 0.442 493 F N 0.452 120.402 119.950 0.001 0.000 2.146 493 F HA -0.110 4.418 4.527 0.001 0.000 0.298 493 F C 2.775 178.595 175.800 0.034 0.000 1.096 493 F CA 1.489 59.512 58.000 0.038 0.000 1.275 493 F CB -0.797 38.245 39.000 0.071 0.000 1.008 493 F HN 0.189 nan 8.300 nan 0.000 0.480 494 E N -0.664 119.582 120.200 0.078 0.000 2.058 494 E HA -0.204 4.146 4.350 0.001 0.000 0.194 494 E C 2.328 178.988 176.600 0.100 0.000 0.997 494 E CA 1.753 58.176 56.400 0.039 0.000 0.801 494 E CB -1.124 28.486 29.700 -0.150 0.000 0.746 494 E HN 0.465 nan 8.360 nan 0.000 0.450 495 T N 0.604 115.178 114.554 0.034 0.000 2.708 495 T HA -0.139 4.211 4.350 0.001 0.000 0.266 495 T C 2.030 176.754 174.700 0.041 0.000 1.037 495 T CA 1.810 63.924 62.100 0.023 0.000 1.146 495 T CB -0.336 68.523 68.868 -0.014 0.000 0.865 495 T HN 0.264 nan 8.240 nan 0.000 0.435 496 M N -0.028 119.601 119.600 0.048 0.000 2.159 496 M HA -0.021 4.460 4.480 0.001 0.000 0.263 496 M C 2.082 178.459 176.300 0.129 0.000 1.063 496 M CA 1.583 56.921 55.300 0.064 0.000 1.110 496 M CB -0.474 32.159 32.600 0.055 0.000 1.374 496 M HN 0.203 nan 8.290 nan 0.000 0.411 497 F N 1.599 121.597 119.950 0.081 0.000 2.206 497 F HA -0.179 4.349 4.527 0.001 0.000 0.298 497 F C 2.832 178.659 175.800 0.045 0.000 1.090 497 F CA 2.082 60.136 58.000 0.090 0.000 1.323 497 F CB -0.898 38.189 39.000 0.144 0.000 1.028 497 F HN 0.199 nan 8.300 nan 0.000 0.492 498 Q N 0.581 120.387 119.800 0.010 0.000 2.096 498 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 498 Q C 1.904 177.827 176.000 -0.129 0.000 0.982 498 Q CA 2.091 57.850 55.803 -0.075 0.000 0.850 498 Q CB -1.268 27.477 28.738 0.012 0.000 0.901 498 Q HN 0.717 nan 8.270 nan 0.000 0.422 499 E N 0.588 120.738 120.200 -0.083 0.000 2.502 499 E HA 0.100 4.451 4.350 0.001 0.000 0.194 499 E C 0.709 177.250 176.600 -0.099 0.000 1.062 499 E CA 0.331 56.686 56.400 -0.075 0.000 0.867 499 E CB 0.254 29.930 29.700 -0.040 0.000 0.888 499 E HN 0.721 nan 8.360 nan 0.000 0.510 500 S N 0.000 115.601 115.700 -0.165 0.000 2.498 500 S HA 0.000 4.471 4.470 0.001 0.000 0.327 500 S CA 0.000 58.105 58.200 -0.159 0.000 1.107 500 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517