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 3dk6_1_A DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLXXGQ FGEVYEGVWK KYSLTVAVKT LXXXXXEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVSAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT XTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDPSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQESSI 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 0.000 176.338 176.300 0.064 0.000 2.045 233 D CA 0.000 54.063 54.000 0.105 0.000 0.868 233 D CB 0.000 40.913 40.800 0.188 0.000 0.688 234 K N -0.401 119.976 120.400 -0.038 0.000 2.442 234 K HA 0.058 4.378 4.320 0.000 0.000 0.198 234 K C 1.675 178.165 176.600 -0.183 0.000 1.042 234 K CA 1.289 57.478 56.287 -0.164 0.000 0.958 234 K CB -1.198 31.110 32.500 -0.321 0.000 0.766 234 K HN 0.511 nan 8.250 nan 0.000 0.474 235 W N 0.482 121.824 121.300 0.069 0.000 2.576 235 W HA 0.195 4.855 4.660 0.000 0.000 0.270 235 W C 0.859 177.415 176.519 0.060 0.000 1.255 235 W CA -0.263 57.121 57.345 0.065 0.000 1.314 235 W CB 0.439 29.925 29.460 0.044 0.000 1.101 235 W HN 0.226 nan 8.180 nan 0.000 0.595 236 E N 1.375 121.729 120.200 0.256 0.000 2.366 236 E HA 0.114 4.464 4.350 0.000 0.000 0.266 236 E C -0.285 176.399 176.600 0.139 0.000 1.015 236 E CA 0.747 57.252 56.400 0.175 0.000 0.906 236 E CB 0.161 29.942 29.700 0.135 0.000 0.979 236 E HN -0.031 nan 8.360 nan 0.000 0.443 237 M N 2.718 122.385 119.600 0.112 0.000 2.662 237 M HA 0.331 4.811 4.480 0.000 0.000 0.310 237 M C -0.248 176.083 176.300 0.051 0.000 1.204 237 M CA -1.052 54.298 55.300 0.084 0.000 0.891 237 M CB 1.804 34.414 32.600 0.017 0.000 1.732 237 M HN 0.326 nan 8.290 nan 0.000 0.467 238 E N 1.166 121.397 120.200 0.052 0.000 2.331 238 E HA 0.136 4.486 4.350 0.000 0.000 0.272 238 E C 0.344 176.943 176.600 -0.002 0.000 1.036 238 E CA -0.009 56.403 56.400 0.020 0.000 0.864 238 E CB 1.366 31.089 29.700 0.038 0.000 1.035 238 E HN 0.565 nan 8.360 nan 0.000 0.408 239 R N 1.386 121.847 120.500 -0.066 0.000 2.096 239 R HA -0.126 4.215 4.340 0.000 0.000 0.235 239 R C 1.777 178.090 176.300 0.022 0.000 1.127 239 R CA 1.970 58.005 56.100 -0.109 0.000 0.968 239 R CB -0.077 30.047 30.300 -0.292 0.000 0.861 239 R HN 0.571 nan 8.270 nan 0.000 0.440 240 T N -2.060 112.497 114.554 0.005 0.000 3.160 240 T HA 0.006 4.356 4.350 0.000 0.000 0.257 240 T C 0.910 175.644 174.700 0.056 0.000 1.147 240 T CA 0.592 62.708 62.100 0.025 0.000 1.064 240 T CB 0.029 68.901 68.868 0.007 0.000 0.949 240 T HN 0.119 nan 8.240 nan 0.000 0.526 241 D N 1.134 121.578 120.400 0.072 0.000 2.264 241 D HA 0.064 4.705 4.640 0.000 0.000 0.208 241 D C 0.521 176.888 176.300 0.112 0.000 0.966 241 D CA 0.604 54.681 54.000 0.129 0.000 0.864 241 D CB 0.115 41.006 40.800 0.152 0.000 0.933 241 D HN 0.412 nan 8.370 nan 0.000 0.499 242 I N 0.880 121.478 120.570 0.047 0.000 2.404 242 I HA 0.201 4.371 4.170 0.000 0.000 0.293 242 I C 0.144 176.271 176.117 0.015 0.000 0.992 242 I CA -0.282 61.024 61.300 0.011 0.000 1.149 242 I CB 1.708 39.666 38.000 -0.070 0.000 1.315 242 I HN -0.358 nan 8.210 nan 0.000 0.446 243 T N 6.290 120.839 114.554 -0.008 0.000 2.797 243 T HA 0.500 4.850 4.350 0.000 0.000 0.279 243 T C 0.258 174.903 174.700 -0.092 0.000 0.991 243 T CA -0.684 61.392 62.100 -0.042 0.000 0.979 243 T CB 1.439 70.289 68.868 -0.030 0.000 0.943 243 T HN 0.269 nan 8.240 nan 0.000 0.444 244 M N 3.445 122.965 119.600 -0.133 0.000 2.162 244 M HA 0.324 4.804 4.480 0.000 0.000 0.356 244 M C 0.973 177.181 176.300 -0.154 0.000 1.303 244 M CA -0.099 55.103 55.300 -0.163 0.000 1.116 244 M CB 0.818 33.255 32.600 -0.271 0.000 1.632 244 M HN 0.627 nan 8.290 nan 0.000 0.469 245 K N 1.893 122.184 120.400 -0.182 0.000 2.102 245 K HA 0.114 4.434 4.320 0.000 0.000 0.208 245 K C 0.127 176.409 176.600 -0.531 0.000 1.027 245 K CA 0.761 56.807 56.287 -0.402 0.000 0.958 245 K CB 0.360 32.598 32.500 -0.437 0.000 0.819 245 K HN 0.603 nan 8.250 nan 0.000 0.453 246 H N -0.421 118.680 119.070 0.050 0.000 2.717 246 H HA 0.263 4.819 4.556 0.000 0.000 0.366 246 H C -0.562 174.844 175.328 0.130 0.000 1.132 246 H CA -0.716 55.378 56.048 0.076 0.000 1.180 246 H CB 1.481 31.263 29.762 0.033 0.000 1.678 246 H HN 0.036 nan 8.280 nan 0.000 0.537 247 K N 3.011 123.543 120.400 0.220 0.000 2.322 247 K HA 0.414 4.734 4.320 0.000 0.000 0.283 247 K C 0.203 176.771 176.600 -0.053 0.000 1.042 247 K CA -0.334 55.918 56.287 -0.058 0.000 0.958 247 K CB 0.005 32.420 32.500 -0.143 0.000 0.984 247 K HN 0.474 nan 8.250 nan 0.000 0.473 252 Q N -0.629 119.159 119.800 -0.020 0.000 2.311 252 Q HA 0.349 4.689 4.340 0.000 0.000 0.203 252 Q C 2.242 178.239 176.000 -0.004 0.000 0.954 252 Q CA 1.997 57.797 55.803 -0.006 0.000 0.885 252 Q CB -0.686 28.054 28.738 0.003 0.000 0.963 252 Q HN 1.657 nan 8.270 nan 0.000 0.471 253 F N -0.738 119.203 119.950 -0.015 0.000 2.776 253 F HA 0.548 5.075 4.527 0.000 0.000 0.300 253 F C 1.741 177.531 175.800 -0.018 0.000 1.116 253 F CA 0.624 58.620 58.000 -0.006 0.000 1.375 253 F CB -0.290 38.700 39.000 -0.017 0.000 1.109 253 F HN 0.911 nan 8.300 nan 0.000 0.585 254 G N -0.339 108.441 108.800 -0.034 0.000 2.516 254 G HA2 -0.088 3.872 3.960 0.000 0.000 0.220 254 G HA3 -0.088 3.872 3.960 0.000 0.000 0.220 254 G C -0.428 174.428 174.900 -0.074 0.000 1.165 254 G CA -0.184 44.898 45.100 -0.030 0.000 1.013 254 G HN 0.308 nan 8.290 nan 0.000 0.590 255 E N 1.113 121.292 120.200 -0.035 0.000 1.852 255 E HA 0.435 4.785 4.350 0.000 0.000 0.276 255 E C -0.279 176.290 176.600 -0.052 0.000 1.163 255 E CA 0.158 56.535 56.400 -0.037 0.000 1.117 255 E CB 0.681 30.443 29.700 0.103 0.000 1.124 255 E HN 0.478 nan 8.360 nan 0.000 0.458 256 V N 3.152 122.905 119.914 -0.268 0.000 2.487 256 V HA 0.373 4.493 4.120 0.000 0.000 0.298 256 V C -0.823 175.066 176.094 -0.343 0.000 1.028 256 V CA -0.825 61.363 62.300 -0.186 0.000 0.860 256 V CB 1.003 32.735 31.823 -0.151 0.000 0.991 256 V HN 0.327 nan 8.190 nan 0.000 0.427 257 Y N 1.190 121.463 120.300 -0.046 0.000 2.499 257 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 257 Y C 0.275 176.184 175.900 0.015 0.000 0.987 257 Y CA -0.911 57.175 58.100 -0.023 0.000 1.044 257 Y CB 1.685 40.094 38.460 -0.086 0.000 1.245 257 Y HN 0.635 nan 8.280 nan 0.000 0.461 258 E N 1.215 121.537 120.200 0.203 0.000 2.316 258 E HA 0.519 4.869 4.350 0.000 0.000 0.275 258 E C -0.355 176.236 176.600 -0.015 0.000 1.029 258 E CA -0.143 56.305 56.400 0.081 0.000 0.871 258 E CB 0.630 30.336 29.700 0.009 0.000 1.022 258 E HN 0.895 nan 8.360 nan 0.000 0.418 259 G N 1.823 110.580 108.800 -0.072 0.000 2.733 259 G HA2 0.514 4.474 3.960 0.000 0.000 0.288 259 G HA3 0.514 4.474 3.960 0.000 0.000 0.288 259 G C -1.375 173.486 174.900 -0.066 0.000 1.373 259 G CA -0.559 44.489 45.100 -0.087 0.000 0.895 259 G HN 0.418 nan 8.290 nan 0.000 0.479 260 V N 0.378 120.276 119.914 -0.026 0.000 2.444 260 V HA 0.330 4.450 4.120 0.000 0.000 0.294 260 V C -0.969 175.224 176.094 0.164 0.000 1.022 260 V CA -0.854 61.477 62.300 0.052 0.000 0.850 260 V CB 1.798 33.635 31.823 0.023 0.000 0.992 260 V HN 0.691 nan 8.190 nan 0.000 0.426 261 W N 5.409 126.736 121.300 0.044 0.000 2.581 261 W HA 0.323 4.983 4.660 0.000 0.000 0.359 261 W C 1.152 177.725 176.519 0.091 0.000 1.167 261 W CA -1.085 56.322 57.345 0.103 0.000 1.517 261 W CB 0.244 29.815 29.460 0.185 0.000 1.519 261 W HN 0.709 nan 8.180 nan 0.000 0.431 262 K N 2.879 123.491 120.400 0.353 0.000 2.074 262 K HA -0.285 4.035 4.320 0.000 0.000 0.209 262 K C 2.029 178.650 176.600 0.035 0.000 1.048 262 K CA 1.965 58.341 56.287 0.149 0.000 0.926 262 K CB 0.035 32.599 32.500 0.105 0.000 0.713 262 K HN 0.307 nan 8.250 nan 0.000 0.444 263 K N 0.400 120.776 120.400 -0.039 0.000 2.074 263 K HA -0.199 4.121 4.320 0.000 0.000 0.209 263 K C 1.300 177.605 176.600 -0.491 0.000 1.048 263 K CA 1.711 57.786 56.287 -0.352 0.000 0.926 263 K CB -0.068 32.071 32.500 -0.602 0.000 0.713 263 K HN 0.220 nan 8.250 nan 0.000 0.444 264 Y N 0.144 120.299 120.300 -0.241 0.000 2.458 264 Y HA 0.212 4.762 4.550 0.000 0.000 0.256 264 Y C 0.664 176.510 175.900 -0.090 0.000 1.159 264 Y CA 0.055 58.024 58.100 -0.219 0.000 1.261 264 Y CB 0.711 38.949 38.460 -0.370 0.000 1.119 264 Y HN -0.026 nan 8.280 nan 0.000 0.524 265 S N 0.620 116.362 115.700 0.070 0.000 3.473 265 S HA -0.225 4.245 4.470 0.000 0.000 0.339 265 S C -0.150 174.504 174.600 0.089 0.000 1.148 265 S CA 0.420 58.658 58.200 0.065 0.000 0.969 265 S CB -1.656 61.561 63.200 0.028 0.000 0.936 265 S HN 0.355 nan 8.310 nan 0.000 0.530 266 L N 2.372 123.688 121.223 0.155 0.000 2.276 266 L HA 0.462 4.802 4.340 0.000 0.000 0.286 266 L C 0.417 177.370 176.870 0.138 0.000 1.061 266 L CA 0.312 55.241 54.840 0.148 0.000 0.807 266 L CB 1.041 43.206 42.059 0.176 0.000 1.177 266 L HN 0.112 nan 8.230 nan 0.000 0.429 267 T N 5.285 119.868 114.554 0.048 0.000 2.834 267 T HA 0.455 4.805 4.350 0.000 0.000 0.298 267 T C -0.089 174.633 174.700 0.036 0.000 0.966 267 T CA 0.073 62.139 62.100 -0.055 0.000 1.141 267 T CB 0.315 69.043 68.868 -0.232 0.000 0.905 267 T HN 0.574 nan 8.240 nan 0.000 0.535 268 V N 0.354 120.290 119.914 0.036 0.000 3.141 268 V HA 1.008 5.128 4.120 0.000 0.000 0.312 268 V C -0.383 175.821 176.094 0.183 0.000 1.157 268 V CA -1.643 60.746 62.300 0.148 0.000 1.041 268 V CB 1.742 33.637 31.823 0.120 0.000 1.071 268 V HN 0.932 nan 8.190 nan 0.000 0.441 269 A N 1.319 124.277 122.820 0.230 0.000 2.305 269 A HA 0.871 5.191 4.320 0.000 0.000 0.322 269 A C -0.635 176.953 177.584 0.007 0.000 1.187 269 A CA -0.655 51.489 52.037 0.178 0.000 0.825 269 A CB 1.376 20.458 19.000 0.137 0.000 1.164 269 A HN 1.443 nan 8.150 nan 0.000 0.498 270 V N 2.670 122.570 119.914 -0.024 0.000 2.443 270 V HA 0.365 4.485 4.120 0.000 0.000 0.293 270 V C -0.029 176.040 176.094 -0.042 0.000 1.021 270 V CA -0.704 61.528 62.300 -0.113 0.000 0.848 270 V CB 1.498 33.139 31.823 -0.303 0.000 0.998 270 V HN 0.932 nan 8.190 nan 0.000 0.424 271 K N 3.103 123.484 120.400 -0.032 0.000 2.211 271 K HA 0.643 4.963 4.320 0.000 0.000 0.275 271 K C -0.321 176.450 176.600 0.285 0.000 1.024 271 K CA -0.157 56.179 56.287 0.082 0.000 0.887 271 K CB 1.040 33.540 32.500 -0.001 0.000 1.084 271 K HN 0.814 nan 8.250 nan 0.000 0.463 272 T N 3.272 117.976 114.554 0.249 0.000 2.942 272 T HA 0.432 4.782 4.350 0.000 0.000 0.289 272 T C -0.859 173.821 174.700 -0.034 0.000 1.044 272 T CA -0.784 61.430 62.100 0.190 0.000 1.023 272 T CB 1.409 70.394 68.868 0.195 0.000 1.123 272 T HN 0.456 nan 8.240 nan 0.000 0.512 280 V N 0.657 120.580 119.914 0.015 0.000 2.255 280 V HA -0.227 3.893 4.120 0.000 0.000 0.247 280 V C 2.014 178.092 176.094 -0.027 0.000 1.051 280 V CA 2.324 64.617 62.300 -0.012 0.000 1.018 280 V CB -0.781 31.041 31.823 -0.002 0.000 0.641 280 V HN 0.617 nan 8.190 nan 0.000 0.445 281 E N -0.074 120.111 120.200 -0.025 0.000 2.150 281 E HA -0.201 4.149 4.350 0.000 0.000 0.193 281 E C 2.166 178.754 176.600 -0.020 0.000 0.985 281 E CA 1.095 57.474 56.400 -0.036 0.000 0.814 281 E CB -0.227 29.456 29.700 -0.029 0.000 0.752 281 E HN 0.719 nan 8.360 nan 0.000 0.466 282 E N 0.022 120.227 120.200 0.007 0.000 2.072 282 E HA -0.137 4.213 4.350 0.000 0.000 0.191 282 E C 1.882 178.496 176.600 0.024 0.000 0.985 282 E CA 0.637 57.042 56.400 0.009 0.000 0.801 282 E CB -0.246 29.463 29.700 0.016 0.000 0.750 282 E HN 0.159 nan 8.360 nan 0.000 0.452 283 F N 1.415 121.315 119.950 -0.083 0.000 2.134 283 F HA -0.153 4.374 4.527 0.000 0.000 0.299 283 F C 1.898 177.623 175.800 -0.125 0.000 1.097 283 F CA 1.233 59.182 58.000 -0.084 0.000 1.264 283 F CB 0.021 38.980 39.000 -0.069 0.000 1.001 283 F HN -0.090 nan 8.300 nan 0.000 0.479 284 L N 0.081 121.290 121.223 -0.023 0.000 2.141 284 L HA -0.192 4.148 4.340 0.000 0.000 0.209 284 L C 2.471 179.248 176.870 -0.156 0.000 1.094 284 L CA 1.441 56.197 54.840 -0.140 0.000 0.763 284 L CB -0.696 41.258 42.059 -0.175 0.000 0.908 284 L HN 0.112 nan 8.230 nan 0.000 0.437 285 K N 0.547 120.875 120.400 -0.120 0.000 2.057 285 K HA -0.177 4.143 4.320 0.000 0.000 0.206 285 K C 1.904 178.417 176.600 -0.144 0.000 1.050 285 K CA 1.181 57.405 56.287 -0.105 0.000 0.935 285 K CB 0.079 32.540 32.500 -0.066 0.000 0.715 285 K HN 0.290 nan 8.250 nan 0.000 0.439 286 E N 0.091 120.176 120.200 -0.193 0.000 2.070 286 E HA -0.255 4.095 4.350 0.000 0.000 0.197 286 E C 1.967 178.403 176.600 -0.274 0.000 1.004 286 E CA 1.423 57.681 56.400 -0.236 0.000 0.805 286 E CB -0.200 29.313 29.700 -0.312 0.000 0.744 286 E HN 0.449 nan 8.360 nan 0.000 0.451 287 A N 1.294 123.909 122.820 -0.341 0.000 1.933 287 A HA -0.107 4.213 4.320 0.000 0.000 0.218 287 A C 2.369 179.792 177.584 -0.268 0.000 1.175 287 A CA 1.709 53.558 52.037 -0.313 0.000 0.628 287 A CB -0.560 18.266 19.000 -0.289 0.000 0.814 287 A HN 0.306 nan 8.150 nan 0.000 0.444 288 A N -0.582 122.118 122.820 -0.200 0.000 1.898 288 A HA 0.012 4.332 4.320 0.000 0.000 0.216 288 A C 2.222 179.718 177.584 -0.147 0.000 1.181 288 A CA 1.748 53.694 52.037 -0.150 0.000 0.620 288 A CB -0.911 18.036 19.000 -0.087 0.000 0.819 288 A HN 0.380 nan 8.150 nan 0.000 0.442 289 V N -0.014 119.817 119.914 -0.138 0.000 2.343 289 V HA -0.305 3.815 4.120 0.000 0.000 0.247 289 V C 2.615 178.561 176.094 -0.247 0.000 1.051 289 V CA 2.192 64.416 62.300 -0.128 0.000 1.036 289 V CB -0.702 31.050 31.823 -0.118 0.000 0.654 289 V HN 0.568 nan 8.190 nan 0.000 0.451 290 M N -0.730 118.699 119.600 -0.286 0.000 2.279 290 M HA -0.185 4.295 4.480 0.000 0.000 0.264 290 M C 2.143 178.196 176.300 -0.412 0.000 1.062 290 M CA 1.572 56.678 55.300 -0.323 0.000 1.099 290 M CB -0.455 31.976 32.600 -0.281 0.000 1.394 290 M HN 0.266 nan 8.290 nan 0.000 0.426 291 K N 0.354 120.449 120.400 -0.507 0.000 2.209 291 K HA -0.152 4.168 4.320 0.000 0.000 0.204 291 K C 1.248 177.732 176.600 -0.193 0.000 1.048 291 K CA 1.066 56.946 56.287 -0.678 0.000 0.940 291 K CB -0.052 32.064 32.500 -0.640 0.000 0.729 291 K HN 0.476 nan 8.250 nan 0.000 0.451 292 E N 0.147 120.287 120.200 -0.101 0.000 2.474 292 E HA 0.049 4.399 4.350 0.000 0.000 0.195 292 E C -0.201 176.446 176.600 0.078 0.000 1.039 292 E CA -0.059 56.377 56.400 0.060 0.000 0.881 292 E CB 0.465 30.255 29.700 0.151 0.000 0.970 292 E HN 0.085 nan 8.360 nan 0.000 0.486 293 I N 1.815 122.356 120.570 -0.047 0.000 2.325 293 I HA 0.219 4.389 4.170 0.000 0.000 0.291 293 I C -0.067 176.062 176.117 0.020 0.000 1.019 293 I CA -0.398 60.896 61.300 -0.010 0.000 1.302 293 I CB 0.936 38.828 38.000 -0.179 0.000 1.401 293 I HN -0.162 nan 8.210 nan 0.000 0.485 294 K N 5.900 126.320 120.400 0.033 0.000 2.723 294 K HA 0.368 4.688 4.320 0.000 0.000 0.229 294 K C -1.272 175.162 176.600 -0.277 0.000 1.022 294 K CA -0.302 55.960 56.287 -0.041 0.000 1.045 294 K CB 0.439 32.988 32.500 0.082 0.000 1.227 294 K HN 0.616 nan 8.250 nan 0.000 0.516 295 H N 3.803 122.608 119.070 -0.442 0.000 3.038 295 H HA 0.272 4.828 4.556 0.000 0.000 0.362 295 H C -2.262 172.896 175.328 -0.283 0.000 1.167 295 H CA -1.795 53.937 56.048 -0.527 0.000 1.197 295 H CB 2.377 31.581 29.762 -0.929 0.000 1.840 295 H HN 0.276 nan 8.280 nan 0.000 0.540 296 P HA -0.075 nan 4.420 nan 0.000 0.221 296 P C -0.037 177.187 177.300 -0.126 0.000 1.145 296 P CA 1.141 64.072 63.100 -0.282 0.000 0.795 296 P CB 0.389 31.898 31.700 -0.319 0.000 0.775 297 N N -1.147 117.582 118.700 0.048 0.000 2.235 297 N HA 0.240 4.980 4.740 0.000 0.000 0.231 297 N C -0.289 175.215 175.510 -0.011 0.000 1.177 297 N CA -0.131 52.947 53.050 0.047 0.000 0.874 297 N CB 0.282 38.803 38.487 0.057 0.000 1.097 297 N HN 0.078 nan 8.380 nan 0.000 0.518 298 L N 0.834 122.041 121.223 -0.027 0.000 2.362 298 L HA 0.473 4.813 4.340 0.000 0.000 0.275 298 L C -0.214 176.602 176.870 -0.091 0.000 0.998 298 L CA -1.196 53.577 54.840 -0.111 0.000 0.820 298 L CB 2.253 44.216 42.059 -0.160 0.000 1.270 298 L HN -0.154 nan 8.230 nan 0.000 0.415 299 V N 2.444 122.300 119.914 -0.097 0.000 2.539 299 V HA -0.104 4.016 4.120 0.000 0.000 0.300 299 V C 0.381 176.480 176.094 0.009 0.000 1.019 299 V CA 0.193 62.484 62.300 -0.014 0.000 1.160 299 V CB 0.590 32.458 31.823 0.073 0.000 0.901 299 V HN 0.718 nan 8.190 nan 0.000 0.481 300 Q N 4.266 124.087 119.800 0.034 0.000 2.288 300 Q HA 0.362 4.702 4.340 0.000 0.000 0.258 300 Q C -0.700 175.349 176.000 0.081 0.000 0.957 300 Q CA -0.326 55.506 55.803 0.048 0.000 0.919 300 Q CB 1.237 30.015 28.738 0.066 0.000 1.185 300 Q HN 0.658 nan 8.270 nan 0.000 0.408 301 L N 4.822 126.065 121.223 0.035 0.000 2.453 301 L HA 0.110 4.450 4.340 0.000 0.000 0.272 301 L C -0.291 176.726 176.870 0.244 0.000 1.182 301 L CA 0.833 55.678 54.840 0.009 0.000 0.858 301 L CB 0.396 42.276 42.059 -0.299 0.000 1.120 301 L HN 0.978 nan 8.230 nan 0.000 0.474 302 L N 3.953 125.326 121.223 0.250 0.000 2.609 302 L HA 0.529 4.869 4.340 0.000 0.000 0.230 302 L C 0.829 177.932 176.870 0.388 0.000 1.064 302 L CA 0.323 55.387 54.840 0.373 0.000 0.873 302 L CB 0.170 42.405 42.059 0.293 0.000 1.139 302 L HN 0.821 nan 8.230 nan 0.000 0.490 303 G N -0.013 108.928 108.800 0.235 0.000 2.368 303 G HA2 0.465 4.425 3.960 0.000 0.000 0.293 303 G HA3 0.465 4.425 3.960 0.000 0.000 0.293 303 G C -1.879 173.083 174.900 0.104 0.000 1.467 303 G CA -0.120 45.114 45.100 0.223 0.000 0.804 303 G HN -0.142 nan 8.290 nan 0.000 0.535 304 V N -3.348 116.651 119.914 0.143 0.000 2.925 304 V HA 0.790 4.910 4.120 0.000 0.000 0.311 304 V C -0.423 175.756 176.094 0.143 0.000 1.104 304 V CA -1.135 61.237 62.300 0.121 0.000 0.954 304 V CB 1.477 33.344 31.823 0.073 0.000 1.022 304 V HN 1.159 nan 8.190 nan 0.000 0.427 305 C N 3.111 122.520 119.300 0.181 0.000 2.301 305 C HA 0.679 5.139 4.460 0.000 0.000 0.313 305 C C 1.305 176.458 174.990 0.272 0.000 1.121 305 C CA 0.362 59.459 59.018 0.131 0.000 1.507 305 C CB -0.206 27.511 27.740 -0.040 0.000 1.975 305 C HN 1.103 nan 8.230 nan 0.000 0.425 306 T N -1.533 113.182 114.554 0.268 0.000 3.043 306 T HA 0.103 4.453 4.350 0.000 0.000 0.272 306 T C 1.579 176.501 174.700 0.371 0.000 0.990 306 T CA -0.149 62.172 62.100 0.367 0.000 0.897 306 T CB 0.020 68.966 68.868 0.129 0.000 1.111 306 T HN 0.446 nan 8.240 nan 0.000 0.529 307 R N 2.190 122.834 120.500 0.240 0.000 2.062 307 R HA 0.123 4.463 4.340 0.000 0.000 0.229 307 R C 0.868 177.266 176.300 0.164 0.000 1.128 307 R CA 1.241 57.438 56.100 0.161 0.000 0.960 307 R CB -0.189 30.155 30.300 0.073 0.000 0.855 307 R HN 0.757 nan 8.270 nan 0.000 0.432 308 E N -0.375 119.845 120.200 0.033 0.000 2.390 308 E HA 0.445 4.796 4.350 0.000 0.000 0.277 308 E C -3.046 173.143 176.600 -0.686 0.000 0.939 308 E CA -2.717 53.577 56.400 -0.177 0.000 0.769 308 E CB 1.770 31.386 29.700 -0.139 0.000 1.251 308 E HN -0.045 nan 8.360 nan 0.000 0.450 309 P HA 0.336 nan 4.420 nan 0.000 0.269 309 P C -2.378 174.560 177.300 -0.603 0.000 1.209 309 P CA -1.002 61.436 63.100 -1.104 0.000 0.776 309 P CB -0.330 30.974 31.700 -0.659 0.000 0.876 310 P HA 0.265 nan 4.420 nan 0.000 0.279 310 P C -0.917 176.008 177.300 -0.626 0.000 1.239 310 P CA -0.165 62.611 63.100 -0.540 0.000 0.789 310 P CB 0.327 31.863 31.700 -0.273 0.000 0.933 311 F N 1.288 121.125 119.950 -0.188 0.000 2.384 311 F HA 0.368 4.895 4.527 0.000 0.000 0.338 311 F C 0.563 176.485 175.800 0.204 0.000 1.103 311 F CA -0.076 57.886 58.000 -0.063 0.000 1.157 311 F CB 0.673 39.674 39.000 0.002 0.000 1.167 311 F HN 0.236 nan 8.300 nan 0.000 0.529 312 Y N 2.918 123.411 120.300 0.322 0.000 2.429 312 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 312 Y C -0.239 175.812 175.900 0.252 0.000 1.004 312 Y CA -1.283 56.964 58.100 0.244 0.000 1.075 312 Y CB 2.119 40.621 38.460 0.070 0.000 1.214 312 Y HN 0.287 nan 8.280 nan 0.000 0.455 313 I N 4.854 125.623 120.570 0.332 0.000 2.382 313 I HA 0.329 4.499 4.170 0.000 0.000 0.286 313 I C -0.892 175.219 176.117 -0.011 0.000 1.002 313 I CA -0.468 60.866 61.300 0.056 0.000 1.135 313 I CB 1.480 39.391 38.000 -0.149 0.000 1.288 313 I HN 0.400 nan 8.210 nan 0.000 0.448 314 I N 6.147 126.700 120.570 -0.029 0.000 2.339 314 I HA 0.401 4.571 4.170 0.000 0.000 0.290 314 I C 0.379 176.480 176.117 -0.026 0.000 0.994 314 I CA -0.147 61.112 61.300 -0.070 0.000 1.191 314 I CB 1.769 39.674 38.000 -0.159 0.000 1.343 314 I HN 0.570 nan 8.210 nan 0.000 0.458 315 T N 1.330 115.883 114.554 -0.001 0.000 2.888 315 T HA 0.482 4.832 4.350 0.000 0.000 0.288 315 T C -0.367 174.401 174.700 0.114 0.000 1.063 315 T CA -1.011 61.126 62.100 0.062 0.000 1.010 315 T CB 1.507 70.417 68.868 0.071 0.000 1.214 315 T HN 0.633 nan 8.240 nan 0.000 0.533 316 E N 0.451 120.732 120.200 0.134 0.000 2.418 316 E HA 0.224 4.574 4.350 0.000 0.000 0.261 316 E C -1.216 175.490 176.600 0.177 0.000 1.070 316 E CA -0.714 55.779 56.400 0.156 0.000 0.931 316 E CB 0.285 30.056 29.700 0.117 0.000 0.954 316 E HN 0.514 nan 8.360 nan 0.000 0.439 317 F N 2.721 122.701 119.950 0.048 0.000 2.410 317 F HA 0.264 4.791 4.527 0.000 0.000 0.349 317 F C -0.431 175.385 175.800 0.027 0.000 1.117 317 F CA -1.090 56.930 58.000 0.033 0.000 1.104 317 F CB 1.164 40.182 39.000 0.029 0.000 1.122 317 F HN 0.365 nan 8.300 nan 0.000 0.483 318 M N 6.207 125.521 119.600 -0.477 0.000 2.055 318 M HA 0.142 4.622 4.480 0.000 0.000 0.347 318 M C 1.308 177.344 176.300 -0.441 0.000 1.123 318 M CA -0.272 54.845 55.300 -0.305 0.000 1.035 318 M CB 0.518 32.992 32.600 -0.210 0.000 1.484 318 M HN 0.765 nan 8.290 nan 0.000 0.428 319 T N -0.335 114.121 114.554 -0.163 0.000 2.803 319 T HA -0.179 4.171 4.350 0.000 0.000 0.269 319 T C 1.221 175.751 174.700 -0.284 0.000 1.052 319 T CA 1.580 63.595 62.100 -0.141 0.000 1.136 319 T CB -0.420 68.318 68.868 -0.217 0.000 0.864 319 T HN 0.612 nan 8.240 nan 0.000 0.467 320 Y N 2.062 122.343 120.300 -0.033 0.000 2.466 320 Y HA 0.442 4.992 4.550 0.000 0.000 0.272 320 Y C 1.944 177.850 175.900 0.010 0.000 1.169 320 Y CA -0.131 57.988 58.100 0.032 0.000 1.285 320 Y CB -0.202 38.288 38.460 0.051 0.000 1.078 320 Y HN 0.633 nan 8.280 nan 0.000 0.523 321 G N 1.439 110.238 108.800 -0.002 0.000 2.562 321 G HA2 -0.366 3.594 3.960 0.000 0.000 0.250 321 G HA3 -0.366 3.594 3.960 0.000 0.000 0.250 321 G C -0.341 174.563 174.900 0.008 0.000 1.269 321 G CA -0.289 44.797 45.100 -0.024 0.000 0.919 321 G HN 0.613 nan 8.290 nan 0.000 0.574 322 N N -0.118 118.603 118.700 0.035 0.000 2.508 322 N HA 0.401 5.141 4.740 0.000 0.000 0.264 322 N C 1.306 176.864 175.510 0.080 0.000 1.216 322 N CA 0.193 53.266 53.050 0.038 0.000 0.943 322 N CB 1.097 39.607 38.487 0.039 0.000 1.113 322 N HN 1.042 nan 8.380 nan 0.000 0.447 323 L N 1.799 123.051 121.223 0.048 0.000 2.141 323 L HA 0.019 4.359 4.340 0.000 0.000 0.209 323 L C 1.718 178.678 176.870 0.149 0.000 1.094 323 L CA 1.231 56.120 54.840 0.081 0.000 0.763 323 L CB -0.876 41.186 42.059 0.005 0.000 0.908 323 L HN 0.816 nan 8.230 nan 0.000 0.437 324 L N -0.289 121.004 121.223 0.116 0.000 1.970 324 L HA -0.237 4.103 4.340 0.000 0.000 0.212 324 L C 2.077 179.032 176.870 0.141 0.000 1.071 324 L CA 2.131 57.049 54.840 0.130 0.000 0.751 324 L CB -1.020 41.112 42.059 0.121 0.000 0.889 324 L HN 0.316 nan 8.230 nan 0.000 0.432 325 D N -1.807 118.674 120.400 0.136 0.000 2.144 325 D HA -0.235 4.405 4.640 0.000 0.000 0.200 325 D C 2.024 178.415 176.300 0.152 0.000 0.978 325 D CA 1.406 55.483 54.000 0.128 0.000 0.833 325 D CB -0.295 40.573 40.800 0.114 0.000 0.961 325 D HN 0.489 nan 8.370 nan 0.000 0.470 326 Y N 1.442 121.785 120.300 0.070 0.000 2.128 326 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 326 Y C 2.212 178.158 175.900 0.076 0.000 1.154 326 Y CA 1.391 59.533 58.100 0.071 0.000 1.149 326 Y CB -0.340 38.154 38.460 0.058 0.000 0.976 326 Y HN -0.089 nan 8.280 nan 0.000 0.505 327 L N -0.445 120.878 121.223 0.167 0.000 2.093 327 L HA -0.194 4.146 4.340 0.000 0.000 0.208 327 L C 2.550 179.488 176.870 0.113 0.000 1.085 327 L CA 1.367 56.289 54.840 0.137 0.000 0.755 327 L CB -0.453 41.690 42.059 0.140 0.000 0.904 327 L HN 0.124 nan 8.230 nan 0.000 0.435 328 R N 0.020 120.571 120.500 0.085 0.000 2.115 328 R HA -0.136 4.204 4.340 0.000 0.000 0.230 328 R C 1.643 177.942 176.300 -0.001 0.000 1.111 328 R CA 1.206 57.340 56.100 0.057 0.000 0.976 328 R CB -0.077 30.265 30.300 0.070 0.000 0.870 328 R HN 0.440 nan 8.270 nan 0.000 0.445 329 E N -0.149 120.032 120.200 -0.033 0.000 2.481 329 E HA 0.014 4.364 4.350 0.000 0.000 0.198 329 E C 0.492 177.015 176.600 -0.129 0.000 1.027 329 E CA -0.224 56.140 56.400 -0.060 0.000 0.900 329 E CB 0.391 30.077 29.700 -0.023 0.000 0.993 329 E HN 0.351 nan 8.360 nan 0.000 0.482 330 C N 0.910 120.088 119.300 -0.202 0.000 2.649 330 C HA 0.285 4.745 4.460 0.000 0.000 0.377 330 C C 0.662 175.552 174.990 -0.167 0.000 1.321 330 C CA -1.352 57.503 59.018 -0.273 0.000 2.368 330 C CB 0.147 27.672 27.740 -0.360 0.000 2.597 330 C HN 0.148 nan 8.230 nan 0.000 0.678 331 N N 1.072 119.691 118.700 -0.134 0.000 2.401 331 N HA 0.181 4.921 4.740 0.000 0.000 0.255 331 N C 1.073 176.527 175.510 -0.093 0.000 1.110 331 N CA -0.006 52.988 53.050 -0.094 0.000 0.949 331 N CB 0.184 38.642 38.487 -0.048 0.000 1.110 331 N HN 0.701 nan 8.380 nan 0.000 0.490 332 R N 1.850 122.257 120.500 -0.156 0.000 2.237 332 R HA -0.032 4.308 4.340 0.000 0.000 0.219 332 R C 1.028 177.282 176.300 -0.078 0.000 1.080 332 R CA 0.749 56.731 56.100 -0.197 0.000 0.995 332 R CB 0.247 30.282 30.300 -0.441 0.000 0.875 332 R HN 0.629 nan 8.270 nan 0.000 0.462 333 Q N 0.382 120.147 119.800 -0.058 0.000 2.172 333 Q HA -0.132 4.209 4.340 0.000 0.000 0.200 333 Q C 1.751 177.756 176.000 0.008 0.000 0.964 333 Q CA 1.115 56.905 55.803 -0.021 0.000 0.855 333 Q CB 0.119 28.844 28.738 -0.021 0.000 0.918 333 Q HN 0.487 nan 8.270 nan 0.000 0.444 334 E N 0.303 120.513 120.200 0.016 0.000 2.042 334 E HA -0.046 4.304 4.350 0.000 0.000 0.189 334 E C 0.112 176.730 176.600 0.030 0.000 0.974 334 E CA 0.436 56.871 56.400 0.058 0.000 0.806 334 E CB 0.541 30.297 29.700 0.093 0.000 0.769 334 E HN -0.004 nan 8.360 nan 0.000 0.451 335 V N 3.679 123.604 119.914 0.017 0.000 2.153 335 V HA 0.050 4.170 4.120 0.000 0.000 0.250 335 V C 0.350 176.504 176.094 0.100 0.000 1.334 335 V CA -0.064 62.230 62.300 -0.010 0.000 1.249 335 V CB -0.384 31.486 31.823 0.078 0.000 1.371 335 V HN 0.235 nan 8.190 nan 0.000 0.498 336 S N 2.974 118.697 115.700 0.037 0.000 2.671 336 S HA 0.651 5.121 4.470 0.000 0.000 0.272 336 S C 1.626 176.273 174.600 0.078 0.000 1.174 336 S CA -0.027 58.221 58.200 0.079 0.000 1.004 336 S CB 1.539 64.767 63.200 0.046 0.000 1.077 336 S HN 0.602 nan 8.310 nan 0.000 0.553 337 A N 0.168 123.036 122.820 0.081 0.000 1.908 337 A HA -0.056 4.264 4.320 0.000 0.000 0.218 337 A C 2.234 179.865 177.584 0.080 0.000 1.181 337 A CA 1.817 53.893 52.037 0.064 0.000 0.627 337 A CB -1.370 17.666 19.000 0.060 0.000 0.818 337 A HN 0.950 nan 8.150 nan 0.000 0.445 338 V N -0.304 119.669 119.914 0.099 0.000 2.515 338 V HA -0.169 3.951 4.120 0.000 0.000 0.250 338 V C 2.410 178.634 176.094 0.217 0.000 1.058 338 V CA 2.174 64.581 62.300 0.177 0.000 1.064 338 V CB -0.275 31.633 31.823 0.141 0.000 0.675 338 V HN 0.345 nan 8.190 nan 0.000 0.461 339 V N 0.081 120.054 119.914 0.099 0.000 2.358 339 V HA -0.228 3.892 4.120 0.000 0.000 0.246 339 V C 2.382 178.485 176.094 0.016 0.000 1.047 339 V CA 2.145 64.468 62.300 0.039 0.000 1.035 339 V CB -0.556 31.145 31.823 -0.202 0.000 0.658 339 V HN 0.488 nan 8.190 nan 0.000 0.452 340 L N -0.692 120.514 121.223 -0.028 0.000 2.042 340 L HA -0.200 4.140 4.340 0.000 0.000 0.210 340 L C 2.441 179.274 176.870 -0.060 0.000 1.076 340 L CA 1.565 56.346 54.840 -0.098 0.000 0.749 340 L CB -0.601 41.362 42.059 -0.161 0.000 0.893 340 L HN 0.312 nan 8.230 nan 0.000 0.432 341 L N -1.562 119.696 121.223 0.059 0.000 2.046 341 L HA -0.264 4.076 4.340 0.000 0.000 0.208 341 L C 2.681 179.544 176.870 -0.012 0.000 1.077 341 L CA 1.171 56.093 54.840 0.137 0.000 0.747 341 L CB -0.686 41.566 42.059 0.322 0.000 0.896 341 L HN 0.210 nan 8.230 nan 0.000 0.432 342 Y N 0.788 120.927 120.300 -0.268 0.000 2.165 342 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 342 Y C 2.505 178.178 175.900 -0.378 0.000 1.155 342 Y CA 1.535 59.246 58.100 -0.648 0.000 1.164 342 Y CB -0.297 37.847 38.460 -0.527 0.000 0.978 342 Y HN 0.077 nan 8.280 nan 0.000 0.513 343 M N -0.657 118.737 119.600 -0.344 0.000 2.132 343 M HA -0.119 4.361 4.480 0.000 0.000 0.263 343 M C 2.461 178.562 176.300 -0.333 0.000 1.065 343 M CA 1.565 56.639 55.300 -0.376 0.000 1.122 343 M CB -0.566 31.891 32.600 -0.238 0.000 1.365 343 M HN 0.335 nan 8.290 nan 0.000 0.411 344 A N 0.157 122.763 122.820 -0.355 0.000 1.933 344 A HA -0.128 4.192 4.320 0.000 0.000 0.218 344 A C 2.201 179.528 177.584 -0.428 0.000 1.175 344 A CA 2.109 53.841 52.037 -0.509 0.000 0.628 344 A CB -1.101 17.336 19.000 -0.940 0.000 0.814 344 A HN 0.458 nan 8.150 nan 0.000 0.444 345 T N 0.103 114.471 114.554 -0.311 0.000 2.746 345 T HA -0.172 4.178 4.350 0.000 0.000 0.267 345 T C 2.050 176.746 174.700 -0.006 0.000 1.039 345 T CA 1.700 63.760 62.100 -0.067 0.000 1.142 345 T CB -0.252 68.581 68.868 -0.059 0.000 0.866 345 T HN 0.632 nan 8.240 nan 0.000 0.444 346 Q N 0.244 119.926 119.800 -0.198 0.000 2.046 346 Q HA 0.003 4.343 4.340 0.000 0.000 0.200 346 Q C 2.394 178.326 176.000 -0.113 0.000 0.975 346 Q CA 1.221 56.914 55.803 -0.184 0.000 0.836 346 Q CB -0.367 28.150 28.738 -0.369 0.000 0.896 346 Q HN 0.512 nan 8.270 nan 0.000 0.428 347 I N 0.882 121.383 120.570 -0.114 0.000 2.179 347 I HA -0.280 3.891 4.170 0.000 0.000 0.242 347 I C 2.624 178.693 176.117 -0.081 0.000 1.088 347 I CA 1.373 62.636 61.300 -0.062 0.000 1.357 347 I CB -0.430 37.590 38.000 0.034 0.000 1.051 347 I HN 0.218 nan 8.210 nan 0.000 0.409 348 S N -0.570 115.122 115.700 -0.015 0.000 2.399 348 S HA -0.199 4.271 4.470 0.000 0.000 0.231 348 S C 2.129 176.628 174.600 -0.167 0.000 1.022 348 S CA 1.441 59.553 58.200 -0.148 0.000 0.983 348 S CB -0.575 62.652 63.200 0.045 0.000 0.803 348 S HN 0.419 nan 8.310 nan 0.000 0.480 349 S N 2.047 117.660 115.700 -0.145 0.000 2.356 349 S HA -0.001 4.469 4.470 0.000 0.000 0.223 349 S C 2.173 176.523 174.600 -0.416 0.000 1.032 349 S CA 1.273 59.231 58.200 -0.404 0.000 1.005 349 S CB -0.975 62.132 63.200 -0.154 0.000 0.867 349 S HN 0.801 nan 8.310 nan 0.000 0.449 350 A N 1.558 124.130 122.820 -0.413 0.000 1.933 350 A HA -0.030 4.290 4.320 0.000 0.000 0.218 350 A C 2.212 179.512 177.584 -0.473 0.000 1.175 350 A CA 1.669 53.336 52.037 -0.618 0.000 0.628 350 A CB -0.532 18.257 19.000 -0.351 0.000 0.814 350 A HN 0.549 nan 8.150 nan 0.000 0.444 351 M N -0.743 118.538 119.600 -0.531 0.000 2.254 351 M HA -0.041 4.439 4.480 0.000 0.000 0.265 351 M C 1.942 177.906 176.300 -0.560 0.000 1.066 351 M CA 1.402 56.218 55.300 -0.807 0.000 1.123 351 M CB -1.316 30.255 32.600 -1.716 0.000 1.388 351 M HN 0.697 nan 8.290 nan 0.000 0.425 352 E N -0.420 119.585 120.200 -0.324 0.000 2.110 352 E HA -0.249 4.101 4.350 0.000 0.000 0.193 352 E C 2.052 178.608 176.600 -0.074 0.000 0.988 352 E CA 1.174 57.520 56.400 -0.092 0.000 0.804 352 E CB -0.175 29.476 29.700 -0.081 0.000 0.745 352 E HN 0.485 nan 8.360 nan 0.000 0.458 353 Y N 1.188 121.321 120.300 -0.279 0.000 2.145 353 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 353 Y C 1.959 177.803 175.900 -0.093 0.000 1.145 353 Y CA 1.747 59.723 58.100 -0.207 0.000 1.148 353 Y CB -0.190 38.013 38.460 -0.428 0.000 0.981 353 Y HN 0.021 nan 8.280 nan 0.000 0.507 354 L N 0.079 121.267 121.223 -0.058 0.000 2.046 354 L HA -0.214 4.126 4.340 0.000 0.000 0.208 354 L C 2.543 179.406 176.870 -0.012 0.000 1.077 354 L CA 1.916 56.761 54.840 0.008 0.000 0.747 354 L CB -0.694 41.375 42.059 0.016 0.000 0.896 354 L HN 0.320 nan 8.230 nan 0.000 0.432 355 E N 0.727 120.914 120.200 -0.022 0.000 2.085 355 E HA -0.285 4.065 4.350 0.000 0.000 0.194 355 E C 2.270 178.846 176.600 -0.039 0.000 0.994 355 E CA 1.354 57.773 56.400 0.031 0.000 0.801 355 E CB 0.076 29.856 29.700 0.133 0.000 0.743 355 E HN 0.279 nan 8.360 nan 0.000 0.453 356 K N 0.124 120.472 120.400 -0.087 0.000 2.097 356 K HA -0.112 4.208 4.320 0.000 0.000 0.205 356 K C 1.267 177.756 176.600 -0.184 0.000 1.050 356 K CA 0.957 57.173 56.287 -0.119 0.000 0.938 356 K CB 0.216 32.644 32.500 -0.119 0.000 0.718 356 K HN -0.094 nan 8.250 nan 0.000 0.442 357 K N 1.291 121.533 120.400 -0.263 0.000 2.410 357 K HA 0.077 4.397 4.320 0.000 0.000 0.200 357 K C -0.317 176.013 176.600 -0.450 0.000 1.023 357 K CA -0.028 56.081 56.287 -0.297 0.000 1.149 357 K CB 0.129 32.450 32.500 -0.298 0.000 0.859 357 K HN 0.239 nan 8.250 nan 0.000 0.514 358 N N 0.672 119.179 118.700 -0.322 0.000 2.738 358 N HA -0.205 4.535 4.740 0.000 0.000 0.249 358 N C -0.897 174.296 175.510 -0.528 0.000 1.047 358 N CA 0.906 53.742 53.050 -0.358 0.000 0.707 358 N CB -1.640 36.634 38.487 -0.355 0.000 0.937 358 N HN 0.153 nan 8.380 nan 0.000 0.545 359 F N 0.195 120.100 119.950 -0.075 0.000 2.538 359 F HA 0.663 5.190 4.527 0.000 0.000 0.325 359 F C 0.738 176.525 175.800 -0.020 0.000 1.066 359 F CA -0.907 57.060 58.000 -0.055 0.000 0.946 359 F CB 1.942 40.901 39.000 -0.069 0.000 1.199 359 F HN -0.073 nan 8.300 nan 0.000 0.473 360 I N 2.096 122.790 120.570 0.207 0.000 2.608 360 I HA 0.245 4.415 4.170 0.000 0.000 0.295 360 I C 0.054 176.246 176.117 0.124 0.000 1.049 360 I CA -0.364 61.028 61.300 0.154 0.000 1.063 360 I CB 1.705 39.779 38.000 0.123 0.000 1.248 360 I HN 0.738 nan 8.210 nan 0.000 0.424 361 H N 6.679 125.778 119.070 0.049 0.000 2.337 361 H HA 0.213 4.769 4.556 0.000 0.000 0.311 361 H C 0.730 176.063 175.328 0.008 0.000 1.054 361 H CA 1.529 57.577 56.048 0.000 0.000 1.385 361 H CB 0.590 30.341 29.762 -0.019 0.000 1.437 361 H HN 0.697 nan 8.280 nan 0.000 0.553 362 R N -0.427 120.228 120.500 0.258 0.000 3.922 362 R HA -0.164 4.176 4.340 0.000 0.000 0.447 362 R C -0.604 175.821 176.300 0.209 0.000 1.035 362 R CA 1.153 57.355 56.100 0.170 0.000 1.289 362 R CB -1.394 28.848 30.300 -0.097 0.000 1.906 362 R HN 0.310 nan 8.270 nan 0.000 0.540 363 D N 0.177 120.814 120.400 0.394 0.000 3.007 363 D HA 0.145 4.785 4.640 0.000 0.000 0.363 363 D C -1.176 175.264 176.300 0.234 0.000 1.474 363 D CA -0.382 53.781 54.000 0.273 0.000 0.767 363 D CB 0.335 41.219 40.800 0.140 0.000 1.227 363 D HN -0.017 nan 8.370 nan 0.000 0.471 364 L N 1.642 122.950 121.223 0.141 0.000 2.361 364 L HA 0.660 5.000 4.340 0.000 0.000 0.278 364 L C -0.265 176.636 176.870 0.051 0.000 1.113 364 L CA 0.275 55.072 54.840 -0.072 0.000 0.849 364 L CB 0.473 42.524 42.059 -0.013 0.000 1.155 364 L HN 0.235 nan 8.230 nan 0.000 0.452 365 A N 3.727 126.518 122.820 -0.047 0.000 2.586 365 A HA 0.687 5.007 4.320 0.000 0.000 0.291 365 A C 0.435 178.014 177.584 -0.008 0.000 1.062 365 A CA -0.104 51.901 52.037 -0.053 0.000 0.666 365 A CB 0.262 18.904 19.000 -0.596 0.000 1.281 365 A HN 0.873 nan 8.150 nan 0.000 0.421 366 A N 0.456 123.332 122.820 0.093 0.000 1.972 366 A HA -0.124 4.196 4.320 0.000 0.000 0.219 366 A C 1.928 179.526 177.584 0.023 0.000 1.169 366 A CA 1.975 54.051 52.037 0.065 0.000 0.635 366 A CB -0.628 18.450 19.000 0.130 0.000 0.810 366 A HN 1.067 nan 8.150 nan 0.000 0.446 367 R N -0.784 119.711 120.500 -0.009 0.000 2.193 367 R HA -0.026 4.314 4.340 0.000 0.000 0.229 367 R C 0.155 176.443 176.300 -0.020 0.000 1.110 367 R CA 1.508 57.596 56.100 -0.019 0.000 0.988 367 R CB -0.416 29.846 30.300 -0.063 0.000 0.871 367 R HN 0.327 nan 8.270 nan 0.000 0.458 368 N N 0.129 118.806 118.700 -0.039 0.000 2.273 368 N HA 0.139 4.879 4.740 0.000 0.000 0.231 368 N C -0.994 174.487 175.510 -0.048 0.000 1.134 368 N CA -0.133 52.907 53.050 -0.018 0.000 0.856 368 N CB 0.651 39.147 38.487 0.015 0.000 1.068 368 N HN 0.148 nan 8.380 nan 0.000 0.510 369 C N 0.778 120.048 119.300 -0.050 0.000 2.493 369 C HA 0.618 5.078 4.460 0.000 0.000 0.326 369 C C 0.147 175.102 174.990 -0.057 0.000 1.200 369 C CA -0.894 58.081 59.018 -0.073 0.000 1.739 369 C CB 1.082 28.771 27.740 -0.084 0.000 2.300 369 C HN 0.191 nan 8.230 nan 0.000 0.500 370 L N 2.358 123.535 121.223 -0.077 0.000 2.362 370 L HA 0.771 5.111 4.340 0.000 0.000 0.271 370 L C -0.745 176.054 176.870 -0.118 0.000 1.002 370 L CA -0.586 54.207 54.840 -0.077 0.000 0.818 370 L CB 1.703 43.727 42.059 -0.058 0.000 1.298 370 L HN 0.356 nan 8.230 nan 0.000 0.420 371 V N 1.191 121.024 119.914 -0.135 0.000 2.459 371 V HA 0.717 4.837 4.120 0.000 0.000 0.295 371 V C 0.499 176.562 176.094 -0.052 0.000 1.029 371 V CA -0.411 61.764 62.300 -0.210 0.000 0.874 371 V CB 1.327 32.819 31.823 -0.550 0.000 0.985 371 V HN 0.900 nan 8.190 nan 0.000 0.438 372 G N 2.715 111.500 108.800 -0.025 0.000 2.795 372 G HA2 0.612 4.572 3.960 0.000 0.000 0.267 372 G HA3 0.612 4.572 3.960 0.000 0.000 0.267 372 G C -0.614 174.407 174.900 0.202 0.000 1.362 372 G CA -0.616 44.552 45.100 0.113 0.000 1.048 372 G HN 0.627 nan 8.290 nan 0.000 0.547 373 E N 0.555 120.895 120.200 0.233 0.000 2.415 373 E HA 0.147 4.497 4.350 0.000 0.000 0.262 373 E C 0.165 176.763 176.600 -0.002 0.000 1.038 373 E CA 0.220 56.741 56.400 0.201 0.000 0.921 373 E CB 0.230 30.037 29.700 0.178 0.000 0.950 373 E HN 0.427 nan 8.360 nan 0.000 0.438 374 N N 2.532 121.139 118.700 -0.155 0.000 2.754 374 N HA -0.243 4.497 4.740 0.000 0.000 0.248 374 N C -0.923 174.500 175.510 -0.145 0.000 1.093 374 N CA 1.203 54.107 53.050 -0.243 0.000 0.699 374 N CB -1.860 36.603 38.487 -0.039 0.000 1.016 374 N HN 0.797 nan 8.380 nan 0.000 0.552 375 H N -3.701 115.388 119.070 0.032 0.000 2.861 375 H HA -0.202 4.354 4.556 0.000 0.000 0.289 375 H C 0.480 175.769 175.328 -0.064 0.000 1.176 375 H CA 0.733 56.781 56.048 -0.001 0.000 1.146 375 H CB -1.283 28.583 29.762 0.175 0.000 1.330 375 H HN 0.364 nan 8.280 nan 0.000 0.379 376 L N 1.268 122.485 121.223 -0.010 0.000 2.462 376 L HA 0.326 4.666 4.340 0.000 0.000 0.272 376 L C -0.137 176.637 176.870 -0.160 0.000 1.166 376 L CA 0.047 54.837 54.840 -0.083 0.000 0.880 376 L CB 0.698 42.742 42.059 -0.025 0.000 1.142 376 L HN 0.134 nan 8.230 nan 0.000 0.473 377 V N 5.920 125.704 119.914 -0.217 0.000 2.540 377 V HA 0.536 4.656 4.120 0.000 0.000 0.302 377 V C -0.225 175.772 176.094 -0.162 0.000 1.035 377 V CA -0.851 61.328 62.300 -0.201 0.000 0.873 377 V CB 1.723 33.408 31.823 -0.231 0.000 0.992 377 V HN 0.727 nan 8.190 nan 0.000 0.428 378 K N 3.146 123.468 120.400 -0.131 0.000 2.378 378 K HA 0.663 4.983 4.320 0.000 0.000 0.252 378 K C -1.225 175.299 176.600 -0.127 0.000 0.931 378 K CA -0.858 55.361 56.287 -0.114 0.000 0.794 378 K CB 2.781 35.230 32.500 -0.087 0.000 1.181 378 K HN 0.407 nan 8.250 nan 0.000 0.425 379 V N 2.368 122.194 119.914 -0.147 0.000 2.508 379 V HA 0.126 4.247 4.120 0.000 0.000 0.281 379 V C 0.456 176.421 176.094 -0.214 0.000 1.041 379 V CA -0.589 61.610 62.300 -0.169 0.000 1.016 379 V CB 0.912 32.619 31.823 -0.194 0.000 0.984 379 V HN 0.901 nan 8.190 nan 0.000 0.478 380 A N 4.211 126.885 122.820 -0.242 0.000 2.524 380 A HA 0.336 4.656 4.320 0.000 0.000 0.250 380 A C 0.612 177.761 177.584 -0.724 0.000 1.078 380 A CA 0.041 51.703 52.037 -0.625 0.000 0.761 380 A CB -0.132 18.621 19.000 -0.413 0.000 1.012 380 A HN 1.004 nan 8.150 nan 0.000 0.500 381 D N 1.559 121.241 120.400 -1.196 0.000 2.650 381 D HA 0.140 4.780 4.640 0.000 0.000 0.265 381 D C -0.125 175.829 176.300 -0.577 0.000 1.339 381 D CA -0.150 53.444 54.000 -0.676 0.000 0.816 381 D CB -0.633 39.921 40.800 -0.409 0.000 1.091 381 D HN 0.342 nan 8.370 nan 0.000 0.483 382 F N 0.893 120.735 119.950 -0.180 0.000 2.512 382 F HA 0.343 4.870 4.527 0.000 0.000 0.296 382 F C 2.195 177.868 175.800 -0.213 0.000 1.110 382 F CA 0.137 58.021 58.000 -0.194 0.000 1.446 382 F CB -0.213 38.700 39.000 -0.146 0.000 1.092 382 F HN 0.203 nan 8.300 nan 0.000 0.554 383 G N 0.796 109.495 108.800 -0.169 0.000 3.805 383 G HA2 0.382 4.342 3.960 0.000 0.000 0.290 383 G HA3 0.382 4.342 3.960 0.000 0.000 0.290 383 G C 0.198 174.948 174.900 -0.250 0.000 1.077 383 G CA -0.258 44.734 45.100 -0.179 0.000 0.852 383 G HN 0.061 nan 8.290 nan 0.000 0.531 384 L N 1.054 122.114 121.223 -0.272 0.000 2.439 384 L HA 0.378 4.718 4.340 0.000 0.000 0.269 384 L C 0.265 177.086 176.870 -0.081 0.000 1.179 384 L CA 0.112 54.820 54.840 -0.221 0.000 0.828 384 L CB 1.195 43.075 42.059 -0.299 0.000 1.106 384 L HN 0.025 nan 8.230 nan 0.000 0.467 385 S N 1.064 116.783 115.700 0.033 0.000 2.568 385 S HA 0.528 4.998 4.470 0.000 0.000 0.293 385 S C -0.665 174.062 174.600 0.210 0.000 1.089 385 S CA -0.937 57.314 58.200 0.085 0.000 0.945 385 S CB 1.911 65.120 63.200 0.016 0.000 1.077 385 S HN 0.447 nan 8.310 nan 0.000 0.485 386 R N 1.091 121.671 120.500 0.133 0.000 2.298 386 R HA 0.578 4.918 4.340 0.000 0.000 0.310 386 R C -1.180 175.092 176.300 -0.048 0.000 1.068 386 R CA -0.430 55.666 56.100 -0.006 0.000 0.957 386 R CB 0.258 30.535 30.300 -0.038 0.000 1.003 386 R HN 0.352 nan 8.270 nan 0.000 0.454 387 L N 3.424 124.584 121.223 -0.105 0.000 2.710 387 L HA 0.244 4.584 4.340 0.000 0.000 0.262 387 L C -0.999 175.811 176.870 -0.099 0.000 0.940 387 L CA -0.468 54.333 54.840 -0.066 0.000 0.944 387 L CB 1.871 43.927 42.059 -0.005 0.000 1.348 387 L HN 0.532 nan 8.230 nan 0.000 0.425 388 M N 2.986 122.530 119.600 -0.093 0.000 2.290 388 M HA 0.066 4.546 4.480 0.000 0.000 0.356 388 M C 0.334 176.600 176.300 -0.057 0.000 1.448 388 M CA 0.658 55.904 55.300 -0.091 0.000 0.993 388 M CB -0.253 32.305 32.600 -0.070 0.000 1.934 388 M HN 0.667 nan 8.290 nan 0.000 0.461 389 T N 3.686 118.205 114.554 -0.059 0.000 2.792 389 T HA 0.320 4.670 4.350 0.000 0.000 0.286 389 T C 1.268 175.958 174.700 -0.016 0.000 0.970 389 T CA 1.131 63.216 62.100 -0.024 0.000 1.187 389 T CB 0.174 69.028 68.868 -0.023 0.000 0.915 389 T HN 0.930 nan 8.240 nan 0.000 0.529 390 G N 3.760 112.558 108.800 -0.003 0.000 2.339 390 G HA2 -0.177 3.783 3.960 0.000 0.000 0.209 390 G HA3 -0.177 3.783 3.960 0.000 0.000 0.209 390 G C -0.073 174.823 174.900 -0.006 0.000 1.015 390 G CA -0.474 44.622 45.100 -0.006 0.000 0.635 390 G HN 0.622 nan 8.290 nan 0.000 0.499 391 D N 1.611 122.007 120.400 -0.007 0.000 2.360 391 D HA 0.563 5.203 4.640 0.000 0.000 0.242 391 D C 1.177 177.485 176.300 0.012 0.000 1.184 391 D CA 1.120 55.118 54.000 -0.004 0.000 0.930 391 D CB 1.153 41.947 40.800 -0.010 0.000 1.161 391 D HN 0.563 nan 8.370 nan 0.000 0.447 395 A N 3.588 126.541 122.820 0.223 0.000 2.466 395 A HA 0.510 4.830 4.320 0.000 0.000 0.238 395 A C 0.759 178.399 177.584 0.093 0.000 1.074 395 A CA -0.304 51.833 52.037 0.166 0.000 0.774 395 A CB -0.087 19.102 19.000 0.316 0.000 1.015 395 A HN 0.937 nan 8.150 nan 0.000 0.498 396 H N 0.458 119.579 119.070 0.086 0.000 2.852 396 H HA 0.379 4.935 4.556 0.000 0.000 0.362 396 H C 0.414 175.765 175.328 0.039 0.000 1.122 396 H CA 0.035 56.111 56.048 0.047 0.000 1.419 396 H CB 0.203 29.976 29.762 0.019 0.000 1.401 396 H HN 0.738 nan 8.280 nan 0.000 0.609 397 A N 1.617 124.488 122.820 0.086 0.000 2.520 397 A HA 0.380 4.700 4.320 0.000 0.000 0.245 397 A C 1.570 179.155 177.584 0.001 0.000 1.072 397 A CA 0.489 52.537 52.037 0.018 0.000 0.761 397 A CB -0.880 18.145 19.000 0.041 0.000 1.004 397 A HN 1.562 nan 8.150 nan 0.000 0.499 398 G N 0.647 109.397 108.800 -0.084 0.000 2.147 398 G HA2 0.173 4.133 3.960 0.000 0.000 0.244 398 G HA3 0.173 4.133 3.960 0.000 0.000 0.244 398 G C 0.475 175.255 174.900 -0.199 0.000 1.005 398 G CA 0.384 45.424 45.100 -0.099 0.000 0.713 398 G HN 2.171 nan 8.290 nan 0.000 0.515 399 A N -0.226 122.331 122.820 -0.439 0.000 2.388 399 A HA 0.655 4.975 4.320 0.000 0.000 0.257 399 A C 0.547 177.653 177.584 -0.797 0.000 1.095 399 A CA 0.302 51.935 52.037 -0.673 0.000 0.791 399 A CB 0.479 18.945 19.000 -0.889 0.000 1.029 399 A HN 0.417 nan 8.150 nan 0.000 0.489 400 K N 1.370 121.410 120.400 -0.600 0.000 2.244 400 K HA 0.590 4.910 4.320 0.000 0.000 0.260 400 K C -1.447 174.891 176.600 -0.436 0.000 0.951 400 K CA 0.036 56.009 56.287 -0.524 0.000 0.826 400 K CB 1.503 33.884 32.500 -0.198 0.000 1.108 400 K HN 0.636 nan 8.250 nan 0.000 0.433 401 F N 2.160 122.146 119.950 0.059 0.000 2.538 401 F HA 0.358 4.885 4.527 0.000 0.000 0.325 401 F C -1.653 174.220 175.800 0.123 0.000 1.066 401 F CA -2.594 55.472 58.000 0.110 0.000 0.946 401 F CB 1.208 40.305 39.000 0.161 0.000 1.199 401 F HN 0.338 nan 8.300 nan 0.000 0.473 402 P HA 0.177 nan 4.420 nan 0.000 0.266 402 P C 0.775 178.354 177.300 0.466 0.000 1.419 402 P CA 0.335 63.647 63.100 0.353 0.000 1.112 402 P CB 0.170 32.008 31.700 0.231 0.000 1.438 403 I N 2.157 122.933 120.570 0.344 0.000 2.185 403 I HA -0.313 3.857 4.170 0.000 0.000 0.246 403 I C 2.074 178.309 176.117 0.196 0.000 1.088 403 I CA 1.764 63.204 61.300 0.233 0.000 1.347 403 I CB -0.365 37.710 38.000 0.124 0.000 1.041 403 I HN 0.247 nan 8.210 nan 0.000 0.415 404 K N -0.599 119.939 120.400 0.231 0.000 2.504 404 K HA -0.102 4.218 4.320 0.000 0.000 0.195 404 K C 1.357 177.965 176.600 0.015 0.000 1.036 404 K CA 0.714 57.013 56.287 0.021 0.000 0.984 404 K CB 0.024 32.439 32.500 -0.142 0.000 0.788 404 K HN 0.472 nan 8.250 nan 0.000 0.488 405 W N 1.029 122.480 121.300 0.251 0.000 3.127 405 W HA 0.124 4.784 4.660 0.000 0.000 0.344 405 W C -0.134 176.571 176.519 0.310 0.000 1.151 405 W CA -0.175 57.361 57.345 0.317 0.000 1.765 405 W CB 0.584 30.198 29.460 0.258 0.000 1.085 405 W HN -0.203 nan 8.180 nan 0.000 0.596 406 T N 1.568 116.313 114.554 0.319 0.000 2.767 406 T HA 0.500 4.850 4.350 0.000 0.000 0.288 406 T C 0.426 174.853 174.700 -0.454 0.000 0.963 406 T CA -0.305 61.801 62.100 0.010 0.000 1.019 406 T CB 1.932 70.808 68.868 0.012 0.000 0.923 406 T HN -0.018 nan 8.240 nan 0.000 0.468 407 A N 5.862 128.243 122.820 -0.733 0.000 2.483 407 A HA 0.331 4.651 4.320 0.000 0.000 0.238 407 A C -0.682 176.304 177.584 -0.996 0.000 1.070 407 A CA -1.110 50.134 52.037 -1.321 0.000 0.770 407 A CB -0.039 18.505 19.000 -0.760 0.000 1.008 407 A HN 0.556 nan 8.150 nan 0.000 0.497 408 P HA -0.226 nan 4.420 nan 0.000 0.216 408 P C 1.097 178.120 177.300 -0.461 0.000 1.150 408 P CA 1.685 64.392 63.100 -0.656 0.000 0.837 408 P CB 0.015 31.026 31.700 -1.148 0.000 0.786 409 E N 0.360 120.236 120.200 -0.539 0.000 2.204 409 E HA -0.092 4.258 4.350 0.000 0.000 0.194 409 E C 1.645 178.057 176.600 -0.313 0.000 0.989 409 E CA 1.207 57.450 56.400 -0.260 0.000 0.824 409 E CB -1.040 28.503 29.700 -0.261 0.000 0.756 409 E HN 0.194 nan 8.360 nan 0.000 0.477 410 S N 1.239 116.576 115.700 -0.605 0.000 2.377 410 S HA 0.071 4.541 4.470 0.000 0.000 0.223 410 S C 2.168 176.447 174.600 -0.536 0.000 1.030 410 S CA 0.601 58.263 58.200 -0.898 0.000 0.970 410 S CB -0.220 62.012 63.200 -1.613 0.000 0.830 410 S HN 0.176 nan 8.310 nan 0.000 0.473 411 L N 0.899 121.871 121.223 -0.418 0.000 2.093 411 L HA -0.075 4.265 4.340 0.000 0.000 0.208 411 L C 2.619 179.257 176.870 -0.385 0.000 1.085 411 L CA 1.284 55.972 54.840 -0.253 0.000 0.755 411 L CB -0.472 41.440 42.059 -0.245 0.000 0.904 411 L HN 0.359 nan 8.230 nan 0.000 0.435 412 A N -1.623 120.871 122.820 -0.543 0.000 1.973 412 A HA -0.013 4.307 4.320 0.000 0.000 0.210 412 A C 1.420 178.570 177.584 -0.724 0.000 1.200 412 A CA 0.595 52.154 52.037 -0.796 0.000 0.707 412 A CB -0.142 18.260 19.000 -0.997 0.000 0.862 412 A HN 0.416 nan 8.150 nan 0.000 0.461 413 Y N -1.346 118.864 120.300 -0.150 0.000 2.500 413 Y HA 0.221 4.771 4.550 0.000 0.000 0.246 413 Y C 0.543 176.413 175.900 -0.049 0.000 1.146 413 Y CA -0.280 57.769 58.100 -0.086 0.000 1.230 413 Y CB 0.402 38.812 38.460 -0.084 0.000 1.214 413 Y HN 0.313 nan 8.280 nan 0.000 0.526 414 N N 0.736 119.469 118.700 0.054 0.000 2.714 414 N HA -0.217 4.523 4.740 0.000 0.000 0.250 414 N C -0.781 174.802 175.510 0.122 0.000 1.117 414 N CA 0.802 53.950 53.050 0.164 0.000 0.719 414 N CB -0.987 37.657 38.487 0.263 0.000 1.081 414 N HN 0.369 nan 8.380 nan 0.000 0.557 415 K N -0.056 120.285 120.400 -0.098 0.000 2.211 415 K HA 0.440 4.760 4.320 0.000 0.000 0.275 415 K C -0.525 175.879 176.600 -0.327 0.000 1.024 415 K CA -0.202 56.042 56.287 -0.072 0.000 0.887 415 K CB 0.704 33.169 32.500 -0.058 0.000 1.084 415 K HN -0.050 nan 8.250 nan 0.000 0.463 416 F N 0.595 120.500 119.950 -0.075 0.000 2.551 416 F HA 0.367 4.894 4.527 0.000 0.000 0.316 416 F C 0.499 176.282 175.800 -0.028 0.000 1.089 416 F CA -0.446 57.511 58.000 -0.072 0.000 0.915 416 F CB 2.157 41.114 39.000 -0.071 0.000 1.186 416 F HN 0.579 nan 8.300 nan 0.000 0.456 417 S N 1.537 117.325 115.700 0.146 0.000 2.752 417 S HA 0.411 4.881 4.470 0.000 0.000 0.284 417 S C 0.198 174.880 174.600 0.136 0.000 1.189 417 S CA -0.699 57.566 58.200 0.108 0.000 0.835 417 S CB 0.900 64.126 63.200 0.042 0.000 1.192 417 S HN 0.526 nan 8.310 nan 0.000 0.506 418 I N 1.460 122.102 120.570 0.120 0.000 2.423 418 I HA -0.049 4.121 4.170 0.000 0.000 0.254 418 I C 1.913 178.118 176.117 0.146 0.000 1.151 418 I CA 1.665 63.068 61.300 0.172 0.000 1.421 418 I CB -0.412 37.676 38.000 0.147 0.000 1.079 418 I HN 0.585 nan 8.210 nan 0.000 0.431 419 K N 0.175 120.616 120.400 0.069 0.000 2.217 419 K HA 0.035 4.355 4.320 0.000 0.000 0.202 419 K C 2.239 178.899 176.600 0.099 0.000 1.051 419 K CA 1.288 57.595 56.287 0.033 0.000 0.952 419 K CB -0.621 31.881 32.500 0.003 0.000 0.736 419 K HN 0.554 nan 8.250 nan 0.000 0.453 420 S N 0.863 116.623 115.700 0.100 0.000 2.436 420 S HA -0.076 4.394 4.470 0.000 0.000 0.228 420 S C 1.432 176.203 174.600 0.285 0.000 1.014 420 S CA 0.796 59.065 58.200 0.114 0.000 0.950 420 S CB -0.047 63.117 63.200 -0.060 0.000 0.784 420 S HN 0.089 nan 8.310 nan 0.000 0.504 421 D N 1.791 122.383 120.400 0.320 0.000 2.144 421 D HA -0.002 4.638 4.640 0.000 0.000 0.200 421 D C 2.049 178.675 176.300 0.543 0.000 0.978 421 D CA 0.756 55.023 54.000 0.446 0.000 0.833 421 D CB -0.472 40.620 40.800 0.487 0.000 0.961 421 D HN 0.293 nan 8.370 nan 0.000 0.470 422 V N 0.784 120.854 119.914 0.261 0.000 2.343 422 V HA -0.207 3.913 4.120 0.000 0.000 0.247 422 V C 2.160 178.405 176.094 0.252 0.000 1.051 422 V CA 1.289 63.562 62.300 -0.045 0.000 1.036 422 V CB -0.452 31.155 31.823 -0.360 0.000 0.654 422 V HN 0.406 nan 8.190 nan 0.000 0.451 423 W N 1.166 122.564 121.300 0.163 0.000 2.333 423 W HA -0.250 4.410 4.660 0.000 0.000 0.316 423 W C 2.514 179.268 176.519 0.392 0.000 1.215 423 W CA 2.500 60.010 57.345 0.276 0.000 1.278 423 W CB -0.569 29.006 29.460 0.192 0.000 1.154 423 W HN 0.296 nan 8.180 nan 0.000 0.486 424 A N 0.103 123.347 122.820 0.706 0.000 1.940 424 A HA -0.251 4.069 4.320 0.000 0.000 0.219 424 A C 1.931 179.828 177.584 0.523 0.000 1.176 424 A CA 1.675 54.097 52.037 0.643 0.000 0.631 424 A CB -1.609 17.722 19.000 0.551 0.000 0.814 424 A HN 0.391 nan 8.150 nan 0.000 0.446 425 F N 1.209 121.366 119.950 0.346 0.000 2.161 425 F HA -0.058 4.469 4.527 0.000 0.000 0.300 425 F C 2.263 178.161 175.800 0.164 0.000 1.089 425 F CA 1.453 59.613 58.000 0.266 0.000 1.282 425 F CB -0.591 38.646 39.000 0.396 0.000 1.010 425 F HN 0.209 nan 8.300 nan 0.000 0.485 426 G N -0.082 108.798 108.800 0.133 0.000 2.440 426 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 426 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 426 G C 1.690 176.651 174.900 0.101 0.000 1.154 426 G CA 1.264 46.230 45.100 -0.223 0.000 0.767 426 G HN 0.342 nan 8.290 nan 0.000 0.552 427 V N 0.858 121.023 119.914 0.418 0.000 2.358 427 V HA -0.113 4.007 4.120 0.000 0.000 0.246 427 V C 2.645 178.899 176.094 0.267 0.000 1.047 427 V CA 1.484 63.981 62.300 0.328 0.000 1.035 427 V CB -0.528 31.332 31.823 0.062 0.000 0.658 427 V HN 0.354 nan 8.190 nan 0.000 0.452 428 L N -0.050 121.302 121.223 0.214 0.000 2.042 428 L HA -0.148 4.192 4.340 0.000 0.000 0.210 428 L C 2.202 179.022 176.870 -0.083 0.000 1.076 428 L CA 1.827 56.727 54.840 0.099 0.000 0.749 428 L CB -0.696 41.350 42.059 -0.021 0.000 0.893 428 L HN 0.201 nan 8.230 nan 0.000 0.432 429 L N -2.003 119.060 121.223 -0.268 0.000 2.042 429 L HA -0.272 4.068 4.340 0.000 0.000 0.210 429 L C 2.441 179.296 176.870 -0.025 0.000 1.076 429 L CA 1.953 56.644 54.840 -0.248 0.000 0.749 429 L CB -0.734 41.164 42.059 -0.269 0.000 0.893 429 L HN 0.519 nan 8.230 nan 0.000 0.432 430 W N 1.212 122.478 121.300 -0.055 0.000 2.358 430 W HA -0.184 4.476 4.660 0.000 0.000 0.303 430 W C 2.458 178.970 176.519 -0.010 0.000 1.208 430 W CA 1.536 58.893 57.345 0.020 0.000 1.274 430 W CB 0.036 29.572 29.460 0.126 0.000 1.138 430 W HN 0.091 nan 8.180 nan 0.000 0.515 431 E N 0.076 120.455 120.200 0.299 0.000 2.085 431 E HA -0.268 4.082 4.350 0.000 0.000 0.194 431 E C 2.050 178.613 176.600 -0.061 0.000 0.994 431 E CA 1.917 58.422 56.400 0.174 0.000 0.801 431 E CB -0.485 29.385 29.700 0.283 0.000 0.743 431 E HN 0.386 nan 8.360 nan 0.000 0.453 432 I N 0.953 121.454 120.570 -0.115 0.000 2.202 432 I HA -0.233 3.937 4.170 0.000 0.000 0.242 432 I C 2.527 178.417 176.117 -0.379 0.000 1.091 432 I CA 0.924 62.084 61.300 -0.233 0.000 1.368 432 I CB -0.272 37.591 38.000 -0.228 0.000 1.058 432 I HN 0.059 nan 8.210 nan 0.000 0.410 433 A N 0.415 123.041 122.820 -0.323 0.000 2.019 433 A HA -0.190 4.130 4.320 0.000 0.000 0.219 433 A C 2.203 179.566 177.584 -0.368 0.000 1.164 433 A CA 2.190 54.026 52.037 -0.335 0.000 0.644 433 A CB -0.983 17.860 19.000 -0.261 0.000 0.805 433 A HN 0.538 nan 8.150 nan 0.000 0.449 434 T N -6.618 107.669 114.554 -0.445 0.000 3.105 434 T HA 0.249 4.599 4.350 0.000 0.000 0.253 434 T C 0.274 174.953 174.700 -0.036 0.000 1.047 434 T CA 0.150 62.043 62.100 -0.346 0.000 0.944 434 T CB -0.673 67.753 68.868 -0.738 0.000 1.016 434 T HN 0.508 nan 8.240 nan 0.000 0.544 435 Y N 1.285 121.493 120.300 -0.154 0.000 3.389 435 Y HA -0.117 4.433 4.550 0.000 0.000 0.213 435 Y C 1.374 177.250 175.900 -0.039 0.000 1.272 435 Y CA 0.843 58.895 58.100 -0.080 0.000 1.444 435 Y CB -2.057 36.356 38.460 -0.080 0.000 1.445 435 Y HN 0.730 nan 8.280 nan 0.000 0.583 436 G N -0.705 108.130 108.800 0.060 0.000 2.164 436 G HA2 -0.295 3.665 3.960 0.000 0.000 0.212 436 G HA3 -0.295 3.665 3.960 0.000 0.000 0.212 436 G C 0.157 175.144 174.900 0.145 0.000 1.031 436 G CA -0.090 45.082 45.100 0.119 0.000 0.730 436 G HN 0.397 nan 8.290 nan 0.000 0.501 437 M N 1.056 120.717 119.600 0.103 0.000 2.243 437 M HA 0.301 4.781 4.480 0.000 0.000 0.341 437 M C 0.935 177.473 176.300 0.397 0.000 1.130 437 M CA 0.210 55.624 55.300 0.190 0.000 1.162 437 M CB 0.677 33.331 32.600 0.090 0.000 1.497 437 M HN 0.185 nan 8.290 nan 0.000 0.456 438 S N 4.188 120.093 115.700 0.341 0.000 2.510 438 S HA 0.235 4.705 4.470 0.000 0.000 0.279 438 S C -2.101 172.629 174.600 0.216 0.000 1.284 438 S CA -1.116 57.265 58.200 0.302 0.000 1.059 438 S CB -0.058 63.278 63.200 0.228 0.000 0.901 438 S HN 0.407 nan 8.310 nan 0.000 0.491 439 P HA 0.046 nan 4.420 nan 0.000 0.270 439 P C -0.742 176.311 177.300 -0.410 0.000 1.223 439 P CA -0.204 62.472 63.100 -0.706 0.000 0.785 439 P CB -0.077 31.103 31.700 -0.867 0.000 0.923 440 Y N -1.849 118.103 120.300 -0.581 0.000 2.976 440 Y HA -0.175 4.375 4.550 0.000 0.000 0.204 440 Y C -1.465 174.362 175.900 -0.121 0.000 1.257 440 Y CA -0.342 57.591 58.100 -0.278 0.000 0.856 440 Y CB -2.458 35.869 38.460 -0.221 0.000 1.222 440 Y HN 0.372 nan 8.280 nan 0.000 0.442 441 P HA 0.160 nan 4.420 nan 0.000 0.267 441 P C 1.227 178.575 177.300 0.079 0.000 1.205 441 P CA 1.552 64.707 63.100 0.091 0.000 0.765 441 P CB 1.401 33.184 31.700 0.139 0.000 0.828 442 G N 3.090 111.931 108.800 0.069 0.000 2.267 442 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 442 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 442 G C 0.131 175.048 174.900 0.028 0.000 0.998 442 G CA -0.117 45.011 45.100 0.047 0.000 0.620 442 G HN 0.520 nan 8.290 nan 0.000 0.529 443 I N 1.930 122.517 120.570 0.029 0.000 2.352 443 I HA 0.310 4.480 4.170 0.000 0.000 0.290 443 I C 0.371 176.482 176.117 -0.009 0.000 1.036 443 I CA -0.553 60.742 61.300 -0.008 0.000 1.336 443 I CB 1.068 39.053 38.000 -0.025 0.000 1.407 443 I HN 0.151 nan 8.210 nan 0.000 0.497 444 D N 8.360 128.749 120.400 -0.018 0.000 2.424 444 D HA 0.089 4.729 4.640 0.000 0.000 0.244 444 D C -1.511 174.772 176.300 -0.028 0.000 1.134 444 D CA -1.199 52.796 54.000 -0.009 0.000 0.881 444 D CB 1.204 41.999 40.800 -0.008 0.000 1.191 444 D HN 0.240 nan 8.370 nan 0.000 0.445 445 P HA -0.210 nan 4.420 nan 0.000 0.217 445 P C 0.992 178.276 177.300 -0.027 0.000 1.151 445 P CA 1.326 64.416 63.100 -0.017 0.000 0.849 445 P CB -0.027 31.694 31.700 0.033 0.000 0.787 446 S N -1.746 113.944 115.700 -0.016 0.000 2.547 446 S HA -0.132 4.338 4.470 0.000 0.000 0.235 446 S C 1.579 176.170 174.600 -0.016 0.000 0.980 446 S CA 0.846 59.038 58.200 -0.015 0.000 0.941 446 S CB -0.837 62.355 63.200 -0.013 0.000 0.763 446 S HN 0.296 nan 8.310 nan 0.000 0.532 447 Q N -0.263 119.515 119.800 -0.038 0.000 2.217 447 Q HA 0.329 4.669 4.340 0.000 0.000 0.217 447 Q C 1.529 177.479 176.000 -0.083 0.000 0.844 447 Q CA -0.047 55.726 55.803 -0.050 0.000 0.957 447 Q CB 0.485 29.184 28.738 -0.066 0.000 1.127 447 Q HN 0.403 nan 8.270 nan 0.000 0.503 448 V N 0.204 120.051 119.914 -0.112 0.000 2.358 448 V HA -0.274 3.846 4.120 0.000 0.000 0.246 448 V C 1.799 177.832 176.094 -0.102 0.000 1.047 448 V CA 1.890 64.061 62.300 -0.214 0.000 1.035 448 V CB -0.488 31.116 31.823 -0.365 0.000 0.658 448 V HN 0.436 nan 8.190 nan 0.000 0.452 449 Y N 1.984 122.213 120.300 -0.117 0.000 2.128 449 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 449 Y C 2.583 178.490 175.900 0.012 0.000 1.154 449 Y CA 2.528 60.600 58.100 -0.046 0.000 1.149 449 Y CB -0.671 37.757 38.460 -0.052 0.000 0.976 449 Y HN 0.352 nan 8.280 nan 0.000 0.505 450 E N 0.649 120.827 120.200 -0.037 0.000 2.118 450 E HA -0.178 4.172 4.350 0.000 0.000 0.195 450 E C 2.117 178.631 176.600 -0.143 0.000 0.992 450 E CA 1.743 58.077 56.400 -0.110 0.000 0.804 450 E CB -1.131 28.552 29.700 -0.029 0.000 0.741 450 E HN 0.660 nan 8.360 nan 0.000 0.458 451 L N -0.394 120.765 121.223 -0.108 0.000 2.017 451 L HA -0.100 4.240 4.340 0.000 0.000 0.208 451 L C 2.946 179.836 176.870 0.032 0.000 1.073 451 L CA 1.239 56.044 54.840 -0.058 0.000 0.745 451 L CB -0.370 41.621 42.059 -0.112 0.000 0.894 451 L HN 0.301 nan 8.230 nan 0.000 0.432 452 L N -0.612 120.625 121.223 0.024 0.000 2.079 452 L HA -0.227 4.113 4.340 0.000 0.000 0.210 452 L C 2.549 179.461 176.870 0.070 0.000 1.081 452 L CA 1.268 56.203 54.840 0.158 0.000 0.752 452 L CB -0.609 41.584 42.059 0.223 0.000 0.896 452 L HN 0.324 nan 8.230 nan 0.000 0.433 453 E N 0.282 120.340 120.200 -0.236 0.000 2.058 453 E HA -0.202 4.148 4.350 0.000 0.000 0.194 453 E C 1.714 178.077 176.600 -0.394 0.000 0.997 453 E CA 0.995 57.036 56.400 -0.599 0.000 0.801 453 E CB 0.004 29.379 29.700 -0.542 0.000 0.746 453 E HN 0.342 nan 8.360 nan 0.000 0.450 454 K N 0.845 121.127 120.400 -0.197 0.000 2.589 454 K HA -0.081 4.239 4.320 0.000 0.000 0.192 454 K C -0.006 176.570 176.600 -0.040 0.000 1.029 454 K CA 0.534 56.755 56.287 -0.110 0.000 1.031 454 K CB 0.004 32.469 32.500 -0.059 0.000 0.821 454 K HN 0.120 nan 8.250 nan 0.000 0.502 455 D N -0.728 119.657 120.400 -0.025 0.000 3.017 455 D HA -0.237 4.403 4.640 0.000 0.000 0.220 455 D C -0.787 175.575 176.300 0.103 0.000 1.141 455 D CA 0.395 54.422 54.000 0.046 0.000 0.848 455 D CB -1.815 38.991 40.800 0.010 0.000 1.102 455 D HN 0.381 nan 8.370 nan 0.000 0.427 456 Y N 1.187 121.500 120.300 0.022 0.000 2.377 456 Y HA 0.493 5.043 4.550 0.000 0.000 0.330 456 Y C 0.311 176.253 175.900 0.069 0.000 1.108 456 Y CA 0.108 58.232 58.100 0.040 0.000 1.308 456 Y CB 0.427 38.898 38.460 0.019 0.000 1.216 456 Y HN -0.083 nan 8.280 nan 0.000 0.518 457 R N 5.641 125.782 120.500 -0.600 0.000 2.837 457 R HA 0.378 4.718 4.340 0.000 0.000 0.271 457 R C -0.801 175.035 176.300 -0.773 0.000 0.993 457 R CA -1.257 54.548 56.100 -0.490 0.000 0.931 457 R CB 1.688 31.913 30.300 -0.125 0.000 1.206 457 R HN 0.842 nan 8.270 nan 0.000 0.474 458 M N 2.397 121.607 119.600 -0.650 0.000 2.249 458 M HA -0.011 4.469 4.480 0.000 0.000 0.340 458 M C 1.208 177.513 176.300 0.008 0.000 1.166 458 M CA 0.537 55.556 55.300 -0.468 0.000 1.115 458 M CB 0.316 32.384 32.600 -0.886 0.000 1.606 458 M HN 0.404 nan 8.290 nan 0.000 0.448 459 E N 4.269 124.493 120.200 0.041 0.000 2.371 459 E HA 0.127 4.477 4.350 0.000 0.000 0.257 459 E C -0.499 176.077 176.600 -0.040 0.000 1.134 459 E CA -0.521 55.907 56.400 0.047 0.000 0.919 459 E CB 0.513 30.216 29.700 0.005 0.000 1.025 459 E HN 0.621 nan 8.360 nan 0.000 0.438 460 R N 1.759 121.873 120.500 -0.642 0.000 2.458 460 R HA 0.107 4.447 4.340 0.000 0.000 0.303 460 R C -1.927 174.208 176.300 -0.275 0.000 1.013 460 R CA -1.012 54.560 56.100 -0.880 0.000 1.026 460 R CB -0.173 29.474 30.300 -1.089 0.000 0.948 460 R HN 0.345 nan 8.270 nan 0.000 0.417 461 P HA -0.049 nan 4.420 nan 0.000 0.269 461 P C -0.971 176.242 177.300 -0.144 0.000 1.215 461 P CA -0.129 62.865 63.100 -0.177 0.000 0.780 461 P CB 0.507 31.994 31.700 -0.355 0.000 0.898 462 E N 1.032 121.167 120.200 -0.108 0.000 2.480 462 E HA 0.177 4.527 4.350 0.000 0.000 0.258 462 E C 1.100 177.663 176.600 -0.061 0.000 0.984 462 E CA 0.918 57.275 56.400 -0.073 0.000 0.930 462 E CB -0.552 29.117 29.700 -0.051 0.000 0.936 462 E HN 0.749 nan 8.360 nan 0.000 0.466 463 G N 3.293 112.064 108.800 -0.048 0.000 2.205 463 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 463 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 463 G C 0.338 175.222 174.900 -0.027 0.000 0.980 463 G CA 0.073 45.158 45.100 -0.025 0.000 0.632 463 G HN 0.724 nan 8.290 nan 0.000 0.533 464 C N 3.199 122.468 119.300 -0.053 0.000 2.576 464 C HA 0.613 5.073 4.460 0.000 0.000 0.401 464 C C -1.120 173.860 174.990 -0.016 0.000 1.314 464 C CA -1.621 57.373 59.018 -0.039 0.000 1.855 464 C CB 0.002 27.706 27.740 -0.060 0.000 2.537 464 C HN 0.400 nan 8.230 nan 0.000 0.578 465 P HA 0.133 nan 4.420 nan 0.000 0.269 465 P C 0.462 177.782 177.300 0.033 0.000 1.209 465 P CA 0.307 63.415 63.100 0.014 0.000 0.776 465 P CB 0.541 32.252 31.700 0.018 0.000 0.876 466 E N 2.888 123.105 120.200 0.028 0.000 2.085 466 E HA -0.231 4.120 4.350 0.000 0.000 0.194 466 E C 1.345 177.972 176.600 0.046 0.000 0.994 466 E CA 1.809 58.245 56.400 0.060 0.000 0.801 466 E CB -0.360 29.362 29.700 0.036 0.000 0.743 466 E HN 0.311 nan 8.360 nan 0.000 0.453 467 K N -0.497 119.899 120.400 -0.006 0.000 2.103 467 K HA -0.116 4.204 4.320 0.000 0.000 0.207 467 K C 2.072 178.613 176.600 -0.099 0.000 1.048 467 K CA 1.477 57.727 56.287 -0.061 0.000 0.930 467 K CB -0.095 32.356 32.500 -0.081 0.000 0.716 467 K HN 0.065 nan 8.250 nan 0.000 0.444 468 V N 0.153 120.038 119.914 -0.048 0.000 2.379 468 V HA -0.227 3.893 4.120 0.000 0.000 0.245 468 V C 1.972 178.068 176.094 0.003 0.000 1.044 468 V CA 1.440 63.721 62.300 -0.030 0.000 1.036 468 V CB -0.540 31.330 31.823 0.078 0.000 0.664 468 V HN 0.261 nan 8.190 nan 0.000 0.453 469 Y N 1.297 121.547 120.300 -0.083 0.000 2.242 469 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 469 Y C 2.475 178.291 175.900 -0.141 0.000 1.137 469 Y CA 1.696 59.738 58.100 -0.096 0.000 1.181 469 Y CB -0.154 38.281 38.460 -0.041 0.000 0.989 469 Y HN 0.363 nan 8.280 nan 0.000 0.527 470 E N -0.101 119.998 120.200 -0.167 0.000 2.110 470 E HA -0.215 4.135 4.350 0.000 0.000 0.193 470 E C 2.210 178.634 176.600 -0.293 0.000 0.988 470 E CA 1.344 57.601 56.400 -0.239 0.000 0.804 470 E CB -0.275 29.351 29.700 -0.123 0.000 0.745 470 E HN 0.476 nan 8.360 nan 0.000 0.458 471 L N 0.292 121.361 121.223 -0.257 0.000 2.056 471 L HA -0.198 4.142 4.340 0.000 0.000 0.207 471 L C 2.558 179.213 176.870 -0.359 0.000 1.078 471 L CA 0.961 55.655 54.840 -0.244 0.000 0.749 471 L CB -0.217 41.727 42.059 -0.191 0.000 0.901 471 L HN 0.233 nan 8.230 nan 0.000 0.433 472 M N -1.085 118.219 119.600 -0.494 0.000 2.073 472 M HA -0.244 4.236 4.480 0.000 0.000 0.258 472 M C 2.410 177.914 176.300 -1.327 0.000 1.070 472 M CA 1.681 56.394 55.300 -0.979 0.000 1.103 472 M CB -0.444 31.573 32.600 -0.971 0.000 1.321 472 M HN 0.160 nan 8.290 nan 0.000 0.405 473 R N 0.033 119.976 120.500 -0.928 0.000 2.115 473 R HA 0.004 4.345 4.340 0.000 0.000 0.230 473 R C 2.208 178.291 176.300 -0.360 0.000 1.111 473 R CA 1.481 57.233 56.100 -0.581 0.000 0.976 473 R CB -1.071 28.927 30.300 -0.504 0.000 0.870 473 R HN 0.432 nan 8.270 nan 0.000 0.445 474 A N 0.413 123.027 122.820 -0.343 0.000 1.933 474 A HA -0.152 4.168 4.320 0.000 0.000 0.218 474 A C 2.500 179.957 177.584 -0.213 0.000 1.175 474 A CA 1.427 53.335 52.037 -0.214 0.000 0.628 474 A CB -0.745 18.145 19.000 -0.183 0.000 0.814 474 A HN 0.383 nan 8.150 nan 0.000 0.444 475 C N -2.262 116.823 119.300 -0.359 0.000 2.432 475 C HA -0.080 4.380 4.460 0.000 0.000 0.280 475 C C 1.532 176.353 174.990 -0.281 0.000 1.353 475 C CA -0.130 58.692 59.018 -0.325 0.000 1.766 475 C CB -1.412 26.076 27.740 -0.419 0.000 1.924 475 C HN 0.819 nan 8.230 nan 0.000 0.509 476 W N 0.850 121.876 121.300 -0.456 0.000 3.305 476 W HA 0.285 4.945 4.660 0.000 0.000 0.392 476 W C 0.534 176.967 176.519 -0.143 0.000 1.121 476 W CA -0.543 56.318 57.345 -0.807 0.000 1.909 476 W CB -1.160 27.731 29.460 -0.948 0.000 1.065 476 W HN 0.393 nan 8.180 nan 0.000 0.714 477 Q N 0.348 120.262 119.800 0.190 0.000 2.330 477 Q HA -0.124 4.216 4.340 0.000 0.000 0.279 477 Q C 1.476 177.734 176.000 0.429 0.000 1.024 477 Q CA 0.219 56.179 55.803 0.260 0.000 0.900 477 Q CB 1.012 29.835 28.738 0.142 0.000 1.221 477 Q HN 0.352 nan 8.270 nan 0.000 0.396 478 W N 3.992 125.440 121.300 0.248 0.000 2.335 478 W HA -0.188 4.472 4.660 0.000 0.000 0.311 478 W C 0.374 176.979 176.519 0.143 0.000 1.213 478 W CA 1.088 58.559 57.345 0.211 0.000 1.274 478 W CB 0.213 29.743 29.460 0.116 0.000 1.148 478 W HN 0.581 nan 8.180 nan 0.000 0.498 479 N N 1.070 119.917 118.700 0.246 0.000 2.411 479 N HA 0.084 4.824 4.740 0.000 0.000 0.259 479 N C -1.880 173.658 175.510 0.046 0.000 1.103 479 N CA -1.584 51.533 53.050 0.110 0.000 0.954 479 N CB 1.245 39.825 38.487 0.156 0.000 1.085 479 N HN -0.203 nan 8.380 nan 0.000 0.485 480 P HA -0.185 nan 4.420 nan 0.000 0.216 480 P C 1.043 178.344 177.300 0.002 0.000 1.154 480 P CA 1.540 64.632 63.100 -0.013 0.000 0.865 480 P CB 0.088 31.753 31.700 -0.057 0.000 0.789 481 S N -1.826 113.875 115.700 0.002 0.000 2.474 481 S HA -0.113 4.357 4.470 0.000 0.000 0.235 481 S C 1.517 176.120 174.600 0.004 0.000 0.997 481 S CA 1.069 59.269 58.200 -0.001 0.000 0.949 481 S CB -0.944 62.256 63.200 0.001 0.000 0.766 481 S HN 0.090 nan 8.310 nan 0.000 0.517 482 D N 1.474 121.888 120.400 0.023 0.000 2.323 482 D HA 0.110 4.750 4.640 0.000 0.000 0.209 482 D C 0.617 176.919 176.300 0.003 0.000 0.973 482 D CA 0.293 54.307 54.000 0.023 0.000 0.874 482 D CB 0.000 40.833 40.800 0.054 0.000 0.930 482 D HN 0.494 nan 8.370 nan 0.000 0.521 483 R N 1.718 122.219 120.500 0.001 0.000 2.594 483 R HA 0.208 4.548 4.340 0.000 0.000 0.272 483 R C -2.106 174.144 176.300 -0.083 0.000 1.074 483 R CA -1.150 54.929 56.100 -0.035 0.000 1.105 483 R CB 0.196 30.488 30.300 -0.013 0.000 1.008 483 R HN 0.032 nan 8.270 nan 0.000 0.472 484 P HA -0.012 nan 4.420 nan 0.000 0.272 484 P C -0.561 176.617 177.300 -0.203 0.000 1.240 484 P CA -0.342 62.678 63.100 -0.133 0.000 0.791 484 P CB 0.848 32.470 31.700 -0.130 0.000 0.978 485 S N 0.153 115.760 115.700 -0.155 0.000 2.632 485 S HA 0.226 4.696 4.470 0.000 0.000 0.267 485 S C 0.985 175.467 174.600 -0.196 0.000 1.276 485 S CA -0.338 57.760 58.200 -0.171 0.000 0.998 485 S CB -0.072 63.096 63.200 -0.053 0.000 0.953 485 S HN 0.219 nan 8.310 nan 0.000 0.547 486 F N 0.830 120.735 119.950 -0.075 0.000 2.293 486 F HA 0.091 4.618 4.527 0.000 0.000 0.300 486 F C 2.686 178.461 175.800 -0.041 0.000 1.086 486 F CA 0.962 58.887 58.000 -0.124 0.000 1.375 486 F CB -1.116 37.783 39.000 -0.168 0.000 1.045 486 F HN 0.784 nan 8.300 nan 0.000 0.516 487 A N 0.087 122.997 122.820 0.151 0.000 1.877 487 A HA -0.218 4.102 4.320 0.000 0.000 0.216 487 A C 2.159 179.814 177.584 0.119 0.000 1.186 487 A CA 1.916 54.031 52.037 0.130 0.000 0.620 487 A CB -0.747 18.303 19.000 0.083 0.000 0.822 487 A HN 0.418 nan 8.150 nan 0.000 0.443 488 E N -0.416 119.817 120.200 0.055 0.000 2.077 488 E HA -0.140 4.210 4.350 0.000 0.000 0.193 488 E C 1.905 178.525 176.600 0.033 0.000 0.989 488 E CA 1.227 57.641 56.400 0.023 0.000 0.800 488 E CB -0.295 29.392 29.700 -0.022 0.000 0.746 488 E HN 0.698 nan 8.360 nan 0.000 0.452 489 I N 0.514 121.113 120.570 0.048 0.000 2.179 489 I HA -0.285 3.885 4.170 0.000 0.000 0.242 489 I C 2.579 178.854 176.117 0.264 0.000 1.088 489 I CA 1.440 62.810 61.300 0.116 0.000 1.357 489 I CB -0.270 37.768 38.000 0.063 0.000 1.051 489 I HN 0.161 nan 8.210 nan 0.000 0.409 490 H N 0.603 119.768 119.070 0.158 0.000 2.353 490 H HA -0.232 4.324 4.556 0.000 0.000 0.300 490 H C 2.161 177.593 175.328 0.173 0.000 1.090 490 H CA 1.937 58.093 56.048 0.181 0.000 1.327 490 H CB -0.000 29.827 29.762 0.109 0.000 1.383 490 H HN 0.192 nan 8.280 nan 0.000 0.508 491 Q N 0.469 120.289 119.800 0.032 0.000 2.084 491 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 491 Q C 2.394 178.364 176.000 -0.050 0.000 0.978 491 Q CA 1.930 57.713 55.803 -0.034 0.000 0.844 491 Q CB -0.747 28.008 28.738 0.028 0.000 0.898 491 Q HN 0.566 nan 8.270 nan 0.000 0.426 492 A N -0.693 122.099 122.820 -0.046 0.000 1.877 492 A HA -0.136 4.184 4.320 0.000 0.000 0.216 492 A C 1.905 179.398 177.584 -0.153 0.000 1.186 492 A CA 1.502 53.460 52.037 -0.131 0.000 0.620 492 A CB -0.920 17.948 19.000 -0.221 0.000 0.822 492 A HN 0.461 nan 8.150 nan 0.000 0.443 493 F N -0.347 119.598 119.950 -0.009 0.000 2.206 493 F HA -0.043 4.484 4.527 0.000 0.000 0.298 493 F C 2.351 178.170 175.800 0.032 0.000 1.090 493 F CA 1.594 59.611 58.000 0.027 0.000 1.323 493 F CB -0.400 38.639 39.000 0.064 0.000 1.028 493 F HN 0.286 nan 8.300 nan 0.000 0.492 494 E N 0.010 120.259 120.200 0.080 0.000 2.085 494 E HA -0.163 4.187 4.350 0.000 0.000 0.194 494 E C 2.080 178.751 176.600 0.119 0.000 0.994 494 E CA 2.054 58.492 56.400 0.064 0.000 0.801 494 E CB -0.429 29.174 29.700 -0.162 0.000 0.743 494 E HN 0.238 nan 8.360 nan 0.000 0.453 495 T N 0.217 114.798 114.554 0.045 0.000 2.737 495 T HA -0.123 4.227 4.350 0.000 0.000 0.265 495 T C 1.877 176.600 174.700 0.040 0.000 1.038 495 T CA 1.553 63.667 62.100 0.024 0.000 1.144 495 T CB -0.208 68.652 68.868 -0.013 0.000 0.866 495 T HN 0.182 nan 8.240 nan 0.000 0.434 496 M N 0.045 119.680 119.600 0.058 0.000 2.117 496 M HA -0.003 4.477 4.480 0.000 0.000 0.262 496 M C 2.085 178.479 176.300 0.158 0.000 1.065 496 M CA 1.528 56.873 55.300 0.076 0.000 1.114 496 M CB -0.395 32.237 32.600 0.053 0.000 1.361 496 M HN 0.220 nan 8.290 nan 0.000 0.408 497 F N 1.619 121.621 119.950 0.086 0.000 2.146 497 F HA -0.213 4.314 4.527 0.000 0.000 0.298 497 F C 2.724 178.554 175.800 0.049 0.000 1.096 497 F CA 2.241 60.297 58.000 0.094 0.000 1.275 497 F CB -1.021 38.066 39.000 0.147 0.000 1.008 497 F HN 0.198 nan 8.300 nan 0.000 0.480 498 Q N 0.473 120.204 119.800 -0.115 0.000 2.119 498 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 498 Q C 2.085 177.981 176.000 -0.174 0.000 0.972 498 Q CA 1.887 57.562 55.803 -0.214 0.000 0.847 498 Q CB -1.135 27.566 28.738 -0.063 0.000 0.903 498 Q HN 0.706 nan 8.270 nan 0.000 0.433 499 E N -0.094 120.052 120.200 -0.090 0.000 2.107 499 E HA -0.082 4.268 4.350 0.000 0.000 0.191 499 E C 2.353 178.907 176.600 -0.078 0.000 0.982 499 E CA 1.053 57.412 56.400 -0.067 0.000 0.809 499 E CB -0.005 29.675 29.700 -0.033 0.000 0.756 499 E HN 0.585 nan 8.360 nan 0.000 0.459 500 S N 0.032 115.686 115.700 -0.077 0.000 2.402 500 S HA -0.102 4.368 4.470 0.000 0.000 0.229 500 S C 2.023 176.551 174.600 -0.120 0.000 1.021 500 S CA 1.150 59.314 58.200 -0.059 0.000 0.974 500 S CB -0.019 63.190 63.200 0.015 0.000 0.800 500 S HN 0.094 nan 8.310 nan 0.000 0.484 501 S N 0.777 116.329 115.700 -0.246 0.000 2.406 501 S HA 0.186 4.656 4.470 0.000 0.000 0.228 501 S C 0.893 175.397 174.600 -0.159 0.000 1.020 501 S CA 0.590 58.630 58.200 -0.266 0.000 0.965 501 S CB -0.187 62.736 63.200 -0.462 0.000 0.798 501 S HN 0.460 nan 8.310 nan 0.000 0.488 502 I N 0.000 120.489 120.570 -0.135 0.000 2.984 502 I HA 0.000 4.170 4.170 0.000 0.000 0.288 502 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 502 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494