REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hyy_1_A DATA FIRST_RESID 235 DATA SEQUENCE WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLK XDTMEVEEFL DATA SEQUENCE KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DYLRECNRQE DATA SEQUENCE VNAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN HLVKVADFGL DATA SEQUENCE SRLMTGDTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA FGVLLWEIAT DATA SEQUENCE YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA CWQWNPSDRP DATA SEQUENCE SFAEIHQAFE TMFQ 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 235 W HA 0.000 nan 4.660 nan 0.000 0.303 235 W C 0.000 176.542 176.519 0.038 0.000 1.175 235 W CA 0.000 57.365 57.345 0.033 0.000 1.226 235 W CB 0.000 29.465 29.460 0.009 0.000 1.126 236 E N 2.849 123.177 120.200 0.213 0.000 2.398 236 E HA 0.396 4.743 4.350 -0.006 0.000 0.263 236 E C 0.213 176.899 176.600 0.144 0.000 1.046 236 E CA 0.761 57.254 56.400 0.156 0.000 0.908 236 E CB 0.524 30.293 29.700 0.116 0.000 0.963 236 E HN 0.244 nan 8.360 nan 0.000 0.431 237 M N -0.455 119.227 119.600 0.137 0.000 2.833 237 M HA 0.392 4.869 4.480 -0.006 0.000 0.270 237 M C -0.930 175.449 176.300 0.132 0.000 1.209 237 M CA -1.111 54.288 55.300 0.166 0.000 0.826 237 M CB 1.585 34.326 32.600 0.235 0.000 1.657 237 M HN -0.141 nan 8.290 nan 0.000 0.492 238 E N 1.515 121.809 120.200 0.157 0.000 2.223 238 E HA 0.206 4.553 4.350 -0.006 0.000 0.282 238 E C 0.826 177.493 176.600 0.111 0.000 1.046 238 E CA -0.152 56.312 56.400 0.106 0.000 0.857 238 E CB 1.250 31.006 29.700 0.094 0.000 1.055 238 E HN 0.647 nan 8.360 nan 0.000 0.409 239 R N 1.205 121.725 120.500 0.034 0.000 2.355 239 R HA -0.075 4.262 4.340 -0.006 0.000 0.219 239 R C 1.541 177.885 176.300 0.074 0.000 1.107 239 R CA 1.158 57.273 56.100 0.025 0.000 1.021 239 R CB -1.530 28.693 30.300 -0.128 0.000 0.852 239 R HN 0.388 nan 8.270 nan 0.000 0.475 240 T N 0.904 115.499 114.554 0.069 0.000 3.043 240 T HA 0.011 4.358 4.350 -0.006 0.000 0.263 240 T C 0.811 175.569 174.700 0.096 0.000 1.094 240 T CA 0.961 63.100 62.100 0.064 0.000 1.127 240 T CB -0.149 68.741 68.868 0.037 0.000 0.905 240 T HN 0.449 nan 8.240 nan 0.000 0.490 241 D N 0.508 121.005 120.400 0.162 0.000 2.328 241 D HA 0.231 4.868 4.640 -0.006 0.000 0.226 241 D C -0.050 176.457 176.300 0.344 0.000 1.066 241 D CA 0.262 54.406 54.000 0.240 0.000 0.861 241 D CB 0.562 41.588 40.800 0.378 0.000 0.912 241 D HN 0.356 nan 8.370 nan 0.000 0.521 242 I N 0.421 121.137 120.570 0.244 0.000 2.512 242 I HA 0.055 4.221 4.170 -0.006 0.000 0.287 242 I C -0.559 175.646 176.117 0.146 0.000 1.069 242 I CA -0.273 61.160 61.300 0.221 0.000 1.056 242 I CB 2.239 40.375 38.000 0.226 0.000 1.229 242 I HN -0.324 nan 8.210 nan 0.000 0.429 243 T N 6.452 121.069 114.554 0.106 0.000 2.738 243 T HA 0.399 4.746 4.350 -0.006 0.000 0.298 243 T C 0.092 174.810 174.700 0.030 0.000 0.962 243 T CA -0.647 61.489 62.100 0.059 0.000 0.972 243 T CB 0.461 69.356 68.868 0.044 0.000 0.928 243 T HN 0.238 nan 8.240 nan 0.000 0.474 244 M N 4.652 124.255 119.600 0.004 0.000 2.220 244 M HA 0.246 4.722 4.480 -0.006 0.000 0.343 244 M C 0.744 177.042 176.300 -0.003 0.000 1.470 244 M CA 0.100 55.370 55.300 -0.049 0.000 1.161 244 M CB -0.103 32.400 32.600 -0.162 0.000 1.737 244 M HN 0.586 nan 8.290 nan 0.000 0.464 245 K N 1.314 121.739 120.400 0.041 0.000 2.779 245 K HA 0.465 4.781 4.320 -0.006 0.000 0.272 245 K C 0.737 177.417 176.600 0.134 0.000 0.983 245 K CA -0.436 55.886 56.287 0.058 0.000 1.543 245 K CB -0.411 32.102 32.500 0.022 0.000 2.262 245 K HN 0.729 nan 8.250 nan 0.000 0.837 246 H N 1.525 120.652 119.070 0.094 0.000 2.615 246 H HA 0.186 4.738 4.556 -0.006 0.000 0.363 246 H C -0.160 175.210 175.328 0.071 0.000 1.148 246 H CA -0.205 55.899 56.048 0.094 0.000 1.401 246 H CB 0.044 29.828 29.762 0.038 0.000 1.461 246 H HN 0.252 nan 8.280 nan 0.000 0.588 247 K N 1.374 121.744 120.400 -0.049 0.000 2.484 247 K HA 0.139 4.455 4.320 -0.006 0.000 0.280 247 K C -0.108 176.431 176.600 -0.101 0.000 1.013 247 K CA 0.175 56.295 56.287 -0.279 0.000 1.029 247 K CB 0.200 32.499 32.500 -0.335 0.000 0.902 247 K HN 0.501 nan 8.250 nan 0.000 0.481 248 L N 1.684 122.868 121.223 -0.065 0.000 2.439 248 L HA 0.056 4.393 4.340 -0.006 0.000 0.269 248 L C 1.361 178.318 176.870 0.145 0.000 1.179 248 L CA 0.479 55.364 54.840 0.075 0.000 0.828 248 L CB 0.540 42.642 42.059 0.072 0.000 1.106 248 L HN 1.001 nan 8.230 nan 0.000 0.467 249 G N 2.149 111.045 108.800 0.160 0.000 2.321 249 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.287 249 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.287 249 G C 0.863 175.731 174.900 -0.053 0.000 1.018 249 G CA 0.606 45.751 45.100 0.075 0.000 0.855 249 G HN 1.447 nan 8.290 nan 0.000 0.507 250 G N -1.187 107.598 108.800 -0.025 0.000 2.356 250 G HA2 0.266 4.222 3.960 -0.006 0.000 0.296 250 G HA3 0.266 4.222 3.960 -0.006 0.000 0.296 250 G C 2.032 176.882 174.900 -0.082 0.000 1.022 250 G CA 0.891 45.962 45.100 -0.048 0.000 0.961 250 G HN 2.572 nan 8.290 nan 0.000 0.510 251 G N -0.991 107.748 108.800 -0.100 0.000 2.153 251 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.252 251 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.252 251 G C 1.056 175.873 174.900 -0.138 0.000 0.994 251 G CA 1.381 46.410 45.100 -0.119 0.000 0.698 251 G HN 1.522 nan 8.290 nan 0.000 0.521 252 Q N -0.893 118.770 119.800 -0.228 0.000 2.230 252 Q HA 0.006 4.343 4.340 -0.006 0.000 0.202 252 Q C 1.637 177.378 176.000 -0.431 0.000 0.963 252 Q CA 1.208 56.793 55.803 -0.363 0.000 0.866 252 Q CB -0.054 28.363 28.738 -0.535 0.000 0.931 252 Q HN 0.747 nan 8.270 nan 0.000 0.452 253 Y N -0.119 120.102 120.300 -0.133 0.000 2.493 253 Y HA 0.293 4.841 4.550 -0.004 0.000 0.275 253 Y C 1.365 177.202 175.900 -0.105 0.000 1.183 253 Y CA -0.105 57.902 58.100 -0.155 0.000 1.258 253 Y CB 0.554 38.843 38.460 -0.286 0.000 1.108 253 Y HN 0.329 nan 8.280 nan 0.000 0.521 254 G N 0.795 109.592 108.800 -0.006 0.000 2.527 254 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.268 254 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.268 254 G C 0.047 174.913 174.900 -0.056 0.000 1.175 254 G CA -0.182 44.909 45.100 -0.014 0.000 0.962 254 G HN 0.239 nan 8.290 nan 0.000 0.560 255 E N 0.975 121.183 120.200 0.014 0.000 2.860 255 E HA 0.364 4.711 4.350 -0.006 0.000 0.318 255 E C 0.030 176.671 176.600 0.069 0.000 1.481 255 E CA 0.286 56.722 56.400 0.060 0.000 1.613 255 E CB -0.107 29.714 29.700 0.202 0.000 1.279 255 E HN 0.477 nan 8.360 nan 0.000 0.489 256 V N 1.839 121.648 119.914 -0.175 0.000 2.588 256 V HA 0.330 4.447 4.120 -0.006 0.000 0.304 256 V C -0.816 175.106 176.094 -0.287 0.000 1.042 256 V CA -0.862 61.388 62.300 -0.084 0.000 0.877 256 V CB 1.118 32.904 31.823 -0.062 0.000 0.996 256 V HN 0.204 nan 8.190 nan 0.000 0.425 257 Y N 1.328 121.596 120.300 -0.055 0.000 2.446 257 Y HA 0.438 4.984 4.550 -0.006 0.000 0.345 257 Y C 0.395 176.261 175.900 -0.058 0.000 0.984 257 Y CA -0.863 57.203 58.100 -0.056 0.000 1.058 257 Y CB 1.552 39.958 38.460 -0.091 0.000 1.220 257 Y HN 0.617 nan 8.280 nan 0.000 0.455 258 E N 1.439 121.687 120.200 0.079 0.000 2.360 258 E HA 0.465 4.811 4.350 -0.006 0.000 0.269 258 E C -0.302 176.302 176.600 0.006 0.000 1.022 258 E CA 0.012 56.414 56.400 0.004 0.000 0.887 258 E CB 0.623 30.291 29.700 -0.054 0.000 0.990 258 E HN 0.931 nan 8.360 nan 0.000 0.426 259 G N 1.729 110.511 108.800 -0.030 0.000 2.708 259 G HA2 0.491 4.448 3.960 -0.006 0.000 0.289 259 G HA3 0.491 4.448 3.960 -0.006 0.000 0.289 259 G C -1.340 173.559 174.900 -0.002 0.000 1.416 259 G CA -0.578 44.517 45.100 -0.009 0.000 0.829 259 G HN 0.412 nan 8.290 nan 0.000 0.480 260 V N -0.230 119.712 119.914 0.048 0.000 2.555 260 V HA 0.455 4.571 4.120 -0.006 0.000 0.302 260 V C -1.016 175.217 176.094 0.231 0.000 1.038 260 V CA -0.832 61.528 62.300 0.100 0.000 0.887 260 V CB 2.023 33.882 31.823 0.060 0.000 0.991 260 V HN 0.678 nan 8.190 nan 0.000 0.434 261 W N 4.674 126.007 121.300 0.056 0.000 2.318 261 W HA 0.425 5.079 4.660 -0.009 0.000 0.362 261 W C 1.160 177.708 176.519 0.049 0.000 0.978 261 W CA -1.522 55.877 57.345 0.089 0.000 1.509 261 W CB 0.253 29.818 29.460 0.175 0.000 1.437 261 W HN 0.707 nan 8.180 nan 0.000 0.361 262 K N 2.679 123.176 120.400 0.160 0.000 2.052 262 K HA -0.300 4.017 4.320 -0.006 0.000 0.215 262 K C 1.953 178.410 176.600 -0.239 0.000 1.053 262 K CA 2.193 58.463 56.287 -0.027 0.000 0.934 262 K CB 0.015 32.507 32.500 -0.013 0.000 0.717 262 K HN 0.291 nan 8.250 nan 0.000 0.450 263 K N -0.331 119.752 120.400 -0.528 0.000 2.163 263 K HA -0.215 4.102 4.320 -0.006 0.000 0.210 263 K C 0.970 176.928 176.600 -1.069 0.000 1.048 263 K CA 1.872 57.571 56.287 -0.979 0.000 0.928 263 K CB -0.136 31.399 32.500 -1.610 0.000 0.716 263 K HN 0.378 nan 8.250 nan 0.000 0.459 264 Y N -0.961 119.138 120.300 -0.335 0.000 2.738 264 Y HA 0.215 4.765 4.550 0.000 0.000 0.249 264 Y C 0.027 175.887 175.900 -0.066 0.000 1.153 264 Y CA -0.580 57.406 58.100 -0.191 0.000 1.165 264 Y CB 0.742 39.078 38.460 -0.208 0.000 1.235 264 Y HN -0.184 nan 8.280 nan 0.000 0.559 265 S N 1.730 117.450 115.700 0.032 0.000 3.447 265 S HA -0.215 4.251 4.470 -0.006 0.000 0.371 265 S C -0.510 174.150 174.600 0.101 0.000 0.951 265 S CA 0.486 58.717 58.200 0.051 0.000 1.269 265 S CB -1.133 62.081 63.200 0.024 0.000 0.919 265 S HN 0.404 nan 8.310 nan 0.000 0.516 266 L N 2.059 123.384 121.223 0.171 0.000 2.356 266 L HA 0.510 4.847 4.340 -0.006 0.000 0.277 266 L C 0.229 177.192 176.870 0.156 0.000 0.996 266 L CA 0.004 54.965 54.840 0.202 0.000 0.822 266 L CB 1.716 43.983 42.059 0.348 0.000 1.256 266 L HN 0.231 nan 8.230 nan 0.000 0.413 267 T N 4.426 119.012 114.554 0.053 0.000 2.799 267 T HA 0.502 4.849 4.350 -0.006 0.000 0.296 267 T C 0.093 174.811 174.700 0.029 0.000 0.947 267 T CA -0.299 61.755 62.100 -0.077 0.000 1.141 267 T CB 0.388 69.044 68.868 -0.354 0.000 0.891 267 T HN 0.552 nan 8.240 nan 0.000 0.533 268 V N -0.342 119.588 119.914 0.026 0.000 3.126 268 V HA 1.017 5.133 4.120 -0.006 0.000 0.314 268 V C -0.382 175.755 176.094 0.071 0.000 1.138 268 V CA -1.753 60.595 62.300 0.080 0.000 1.034 268 V CB 1.638 33.479 31.823 0.031 0.000 1.075 268 V HN 1.035 nan 8.190 nan 0.000 0.442 269 A N 1.103 123.967 122.820 0.074 0.000 2.330 269 A HA 0.861 5.177 4.320 -0.006 0.000 0.327 269 A C -0.727 176.845 177.584 -0.020 0.000 1.155 269 A CA -0.656 51.403 52.037 0.036 0.000 0.803 269 A CB 1.497 20.504 19.000 0.011 0.000 1.208 269 A HN 1.425 nan 8.150 nan 0.000 0.477 270 V N 3.045 122.944 119.914 -0.025 0.000 2.409 270 V HA 0.304 4.421 4.120 -0.006 0.000 0.290 270 V C 0.086 176.184 176.094 0.006 0.000 1.017 270 V CA -0.696 61.555 62.300 -0.082 0.000 0.841 270 V CB 1.348 33.002 31.823 -0.283 0.000 1.003 270 V HN 0.913 nan 8.190 nan 0.000 0.426 271 K N 3.247 123.679 120.400 0.053 0.000 2.316 271 K HA 0.442 4.759 4.320 -0.006 0.000 0.289 271 K C 0.013 176.823 176.600 0.350 0.000 1.070 271 K CA -0.081 56.309 56.287 0.171 0.000 0.928 271 K CB 0.677 33.239 32.500 0.104 0.000 1.039 271 K HN 0.765 nan 8.250 nan 0.000 0.480 272 T N 3.336 118.093 114.554 0.339 0.000 2.912 272 T HA 0.367 4.714 4.350 -0.006 0.000 0.280 272 T C -0.944 173.898 174.700 0.238 0.000 0.989 272 T CA -0.741 61.534 62.100 0.292 0.000 0.995 272 T CB 1.018 69.991 68.868 0.175 0.000 1.077 272 T HN 0.336 nan 8.240 nan 0.000 0.531 273 L N 1.673 122.882 121.223 -0.023 0.000 2.341 273 L HA 0.620 4.956 4.340 -0.006 0.000 0.278 273 L C 0.576 177.406 176.870 -0.067 0.000 1.005 273 L CA -0.472 54.280 54.840 -0.147 0.000 0.818 273 L CB 0.407 42.163 42.059 -0.504 0.000 1.259 273 L HN 0.901 nan 8.230 nan 0.000 0.418 277 T N -0.442 114.102 114.554 -0.016 0.000 2.922 277 T HA 0.515 4.861 4.350 -0.006 0.000 0.285 277 T C 1.116 175.822 174.700 0.010 0.000 1.005 277 T CA -0.453 61.647 62.100 0.001 0.000 1.061 277 T CB 1.004 69.880 68.868 0.014 0.000 1.007 277 T HN 0.515 nan 8.240 nan 0.000 0.502 278 M N 1.780 121.388 119.600 0.014 0.000 3.663 278 M HA 0.260 4.737 4.480 -0.006 0.000 0.198 278 M C 0.779 177.099 176.300 0.034 0.000 1.365 278 M CA 0.470 55.784 55.300 0.023 0.000 1.595 278 M CB -1.382 31.228 32.600 0.016 0.000 1.120 278 M HN 0.628 nan 8.290 nan 0.000 0.522 279 E N -0.414 119.815 120.200 0.048 0.000 2.603 279 E HA 0.116 4.463 4.350 -0.006 0.000 0.211 279 E C 1.705 178.372 176.600 0.112 0.000 0.995 279 E CA 0.375 56.819 56.400 0.073 0.000 0.990 279 E CB 0.723 30.473 29.700 0.083 0.000 1.036 279 E HN 0.609 nan 8.360 nan 0.000 0.475 280 V N 0.741 120.713 119.914 0.097 0.000 2.515 280 V HA -0.218 3.898 4.120 -0.006 0.000 0.250 280 V C 2.139 178.297 176.094 0.106 0.000 1.058 280 V CA 1.952 64.326 62.300 0.124 0.000 1.064 280 V CB 0.178 32.093 31.823 0.154 0.000 0.675 280 V HN 0.074 nan 8.190 nan 0.000 0.461 281 E N 0.879 121.124 120.200 0.076 0.000 2.031 281 E HA -0.227 4.120 4.350 -0.006 0.000 0.193 281 E C 2.155 178.785 176.600 0.050 0.000 0.994 281 E CA 2.289 58.718 56.400 0.048 0.000 0.800 281 E CB -0.331 29.390 29.700 0.034 0.000 0.752 281 E HN 0.782 nan 8.360 nan 0.000 0.447 282 E N -1.116 119.122 120.200 0.064 0.000 2.216 282 E HA -0.091 4.256 4.350 -0.006 0.000 0.192 282 E C 1.855 178.487 176.600 0.052 0.000 0.988 282 E CA 0.395 56.819 56.400 0.040 0.000 0.834 282 E CB -0.207 29.508 29.700 0.026 0.000 0.772 282 E HN 0.261 nan 8.360 nan 0.000 0.479 283 F N 0.974 120.904 119.950 -0.032 0.000 2.234 283 F HA -0.128 4.396 4.527 -0.005 0.000 0.299 283 F C 1.708 177.454 175.800 -0.090 0.000 1.087 283 F CA 1.058 59.036 58.000 -0.037 0.000 1.340 283 F CB 0.228 39.237 39.000 0.016 0.000 1.031 283 F HN -0.067 nan 8.300 nan 0.000 0.500 284 L N 0.042 121.326 121.223 0.102 0.000 2.202 284 L HA -0.036 4.301 4.340 -0.006 0.000 0.205 284 L C 2.823 179.648 176.870 -0.074 0.000 1.083 284 L CA 1.039 55.868 54.840 -0.019 0.000 0.790 284 L CB -1.169 40.851 42.059 -0.064 0.000 0.942 284 L HN 0.013 nan 8.230 nan 0.000 0.452 285 K N 0.719 121.085 120.400 -0.057 0.000 2.074 285 K HA -0.277 4.040 4.320 -0.006 0.000 0.209 285 K C 1.900 178.426 176.600 -0.123 0.000 1.048 285 K CA 2.112 58.358 56.287 -0.068 0.000 0.926 285 K CB -1.031 31.441 32.500 -0.046 0.000 0.713 285 K HN 0.527 nan 8.250 nan 0.000 0.444 286 E N -0.347 119.750 120.200 -0.171 0.000 2.038 286 E HA -0.142 4.205 4.350 -0.006 0.000 0.195 286 E C 2.369 178.796 176.600 -0.289 0.000 1.000 286 E CA 1.172 57.421 56.400 -0.252 0.000 0.803 286 E CB -0.293 29.213 29.700 -0.324 0.000 0.750 286 E HN 0.523 nan 8.360 nan 0.000 0.448 287 A N 1.269 123.907 122.820 -0.304 0.000 1.917 287 A HA -0.212 4.105 4.320 -0.006 0.000 0.219 287 A C 2.419 179.839 177.584 -0.274 0.000 1.182 287 A CA 2.270 54.134 52.037 -0.289 0.000 0.633 287 A CB -0.962 17.910 19.000 -0.214 0.000 0.819 287 A HN 0.460 nan 8.150 nan 0.000 0.448 288 A N -0.721 121.984 122.820 -0.192 0.000 1.883 288 A HA -0.027 4.290 4.320 -0.006 0.000 0.217 288 A C 2.264 179.757 177.584 -0.151 0.000 1.186 288 A CA 1.893 53.846 52.037 -0.141 0.000 0.624 288 A CB -1.024 17.931 19.000 -0.075 0.000 0.822 288 A HN 0.428 nan 8.150 nan 0.000 0.444 289 V N -0.279 119.535 119.914 -0.167 0.000 2.295 289 V HA -0.330 3.787 4.120 -0.006 0.000 0.246 289 V C 2.650 178.559 176.094 -0.308 0.000 1.049 289 V CA 2.348 64.526 62.300 -0.204 0.000 1.024 289 V CB -0.655 31.009 31.823 -0.266 0.000 0.648 289 V HN 0.587 nan 8.190 nan 0.000 0.447 290 M N -0.771 118.621 119.600 -0.346 0.000 2.117 290 M HA -0.229 4.248 4.480 -0.006 0.000 0.262 290 M C 2.261 178.291 176.300 -0.450 0.000 1.065 290 M CA 1.844 56.911 55.300 -0.388 0.000 1.114 290 M CB -0.426 31.939 32.600 -0.392 0.000 1.361 290 M HN 0.233 nan 8.290 nan 0.000 0.408 291 K N -0.099 119.975 120.400 -0.544 0.000 2.160 291 K HA -0.183 4.133 4.320 -0.006 0.000 0.206 291 K C 1.534 178.027 176.600 -0.178 0.000 1.047 291 K CA 1.084 56.999 56.287 -0.618 0.000 0.930 291 K CB -0.128 32.075 32.500 -0.495 0.000 0.720 291 K HN 0.280 nan 8.250 nan 0.000 0.450 292 E N 0.449 120.597 120.200 -0.088 0.000 2.435 292 E HA 0.029 4.376 4.350 -0.006 0.000 0.195 292 E C 0.828 177.514 176.600 0.143 0.000 1.029 292 E CA 0.380 56.830 56.400 0.083 0.000 0.865 292 E CB -0.062 29.758 29.700 0.201 0.000 0.833 292 E HN 0.479 nan 8.360 nan 0.000 0.510 293 I N -3.320 117.275 120.570 0.040 0.000 2.545 293 I HA 0.780 4.947 4.170 -0.006 0.000 0.292 293 I C -0.725 175.439 176.117 0.079 0.000 1.040 293 I CA -1.002 60.389 61.300 0.153 0.000 1.068 293 I CB 1.925 39.943 38.000 0.029 0.000 1.251 293 I HN -0.250 nan 8.210 nan 0.000 0.424 294 K N 3.397 123.856 120.400 0.098 0.000 2.571 294 K HA 0.685 5.001 4.320 -0.006 0.000 0.252 294 K C -2.045 174.384 176.600 -0.284 0.000 0.956 294 K CA -0.547 55.712 56.287 -0.047 0.000 0.822 294 K CB 1.137 33.667 32.500 0.050 0.000 1.286 294 K HN 1.105 nan 8.250 nan 0.000 0.439 295 H N 1.719 120.549 119.070 -0.400 0.000 3.081 295 H HA 0.439 4.994 4.556 -0.002 0.000 0.322 295 H C -2.355 172.810 175.328 -0.272 0.000 1.266 295 H CA -0.884 54.861 56.048 -0.506 0.000 1.279 295 H CB 2.720 31.977 29.762 -0.841 0.000 1.954 295 H HN 0.374 nan 8.280 nan 0.000 0.530 296 P HA -0.069 nan 4.420 nan 0.000 0.218 296 P C -0.240 177.040 177.300 -0.035 0.000 1.146 296 P CA 1.412 64.383 63.100 -0.216 0.000 0.813 296 P CB 0.178 31.711 31.700 -0.278 0.000 0.778 297 N N -1.526 117.302 118.700 0.214 0.000 2.275 297 N HA 0.227 4.964 4.740 -0.006 0.000 0.236 297 N C -0.374 175.123 175.510 -0.023 0.000 1.154 297 N CA -0.135 52.965 53.050 0.084 0.000 0.866 297 N CB 0.225 38.747 38.487 0.058 0.000 1.093 297 N HN 0.071 nan 8.380 nan 0.000 0.515 298 L N 0.610 121.816 121.223 -0.030 0.000 2.346 298 L HA 0.429 4.765 4.340 -0.006 0.000 0.276 298 L C -0.080 176.741 176.870 -0.082 0.000 1.006 298 L CA -1.043 53.741 54.840 -0.093 0.000 0.817 298 L CB 2.151 44.137 42.059 -0.121 0.000 1.272 298 L HN -0.105 nan 8.230 nan 0.000 0.421 299 V N 3.212 123.071 119.914 -0.092 0.000 2.720 299 V HA -0.118 3.999 4.120 -0.006 0.000 0.307 299 V C 0.253 176.298 176.094 -0.080 0.000 1.071 299 V CA 0.372 62.628 62.300 -0.074 0.000 1.199 299 V CB 1.213 33.003 31.823 -0.055 0.000 0.900 299 V HN 0.852 nan 8.190 nan 0.000 0.494 300 Q N 4.640 124.409 119.800 -0.052 0.000 2.322 300 Q HA 0.394 4.731 4.340 -0.006 0.000 0.256 300 Q C -0.553 175.421 176.000 -0.044 0.000 0.960 300 Q CA -0.553 55.228 55.803 -0.037 0.000 0.934 300 Q CB 1.287 30.027 28.738 0.003 0.000 1.200 300 Q HN 0.769 nan 8.270 nan 0.000 0.435 301 L N 4.520 125.686 121.223 -0.097 0.000 2.485 301 L HA 0.047 4.383 4.340 -0.006 0.000 0.275 301 L C -0.492 176.419 176.870 0.069 0.000 1.207 301 L CA 0.981 55.741 54.840 -0.133 0.000 0.855 301 L CB 0.481 42.292 42.059 -0.414 0.000 1.114 301 L HN 0.935 nan 8.230 nan 0.000 0.485 302 L N 3.693 124.958 121.223 0.070 0.000 2.663 302 L HA 0.566 4.903 4.340 -0.006 0.000 0.218 302 L C 0.861 177.826 176.870 0.159 0.000 1.043 302 L CA 0.326 55.238 54.840 0.120 0.000 0.876 302 L CB 0.030 42.023 42.059 -0.110 0.000 1.263 302 L HN 0.783 nan 8.230 nan 0.000 0.486 303 G N -0.248 108.579 108.800 0.045 0.000 2.550 303 G HA2 0.536 4.493 3.960 -0.006 0.000 0.293 303 G HA3 0.536 4.493 3.960 -0.006 0.000 0.293 303 G C -1.952 172.992 174.900 0.072 0.000 1.402 303 G CA 0.120 45.297 45.100 0.129 0.000 0.784 303 G HN -0.069 nan 8.290 nan 0.000 0.482 304 V N -3.792 116.201 119.914 0.130 0.000 3.160 304 V HA 0.828 4.945 4.120 -0.006 0.000 0.310 304 V C -0.839 175.351 176.094 0.160 0.000 1.181 304 V CA -1.077 61.304 62.300 0.134 0.000 1.047 304 V CB 1.654 33.528 31.823 0.086 0.000 1.068 304 V HN 1.170 nan 8.190 nan 0.000 0.441 305 C N 1.988 121.406 119.300 0.196 0.000 3.002 305 C HA 0.649 5.106 4.460 -0.006 0.000 0.248 305 C C 0.935 176.046 174.990 0.201 0.000 1.153 305 C CA 0.349 59.437 59.018 0.116 0.000 1.502 305 C CB -0.422 27.267 27.740 -0.085 0.000 1.805 305 C HN 1.103 nan 8.230 nan 0.000 0.450 306 T N -2.974 111.674 114.554 0.157 0.000 3.288 306 T HA 0.253 4.599 4.350 -0.006 0.000 0.293 306 T C 1.297 176.081 174.700 0.139 0.000 1.008 306 T CA 0.458 62.612 62.100 0.090 0.000 0.929 306 T CB 0.117 68.873 68.868 -0.187 0.000 1.152 306 T HN 0.571 nan 8.240 nan 0.000 0.517 307 R N 1.480 122.089 120.500 0.182 0.000 2.046 307 R HA 0.640 4.976 4.340 -0.006 0.000 0.223 307 R C 1.252 177.688 176.300 0.226 0.000 1.179 307 R CA 1.257 57.452 56.100 0.158 0.000 0.952 307 R CB -1.379 28.972 30.300 0.086 0.000 0.843 307 R HN 0.794 nan 8.270 nan 0.000 0.439 308 E N 1.936 122.214 120.200 0.130 0.000 2.214 308 E HA 0.594 4.941 4.350 -0.006 0.000 0.274 308 E C -2.645 173.852 176.600 -0.172 0.000 0.977 308 E CA -2.380 54.018 56.400 -0.002 0.000 0.827 308 E CB 0.835 30.499 29.700 -0.061 0.000 1.130 308 E HN 0.458 nan 8.360 nan 0.000 0.394 309 P HA 0.214 nan 4.420 nan 0.000 0.270 309 P C -2.313 174.761 177.300 -0.376 0.000 1.223 309 P CA -0.709 61.962 63.100 -0.714 0.000 0.785 309 P CB -0.136 31.141 31.700 -0.705 0.000 0.923 310 P HA 0.204 nan 4.420 nan 0.000 0.275 310 P C -0.774 176.374 177.300 -0.253 0.000 1.227 310 P CA -0.046 62.869 63.100 -0.308 0.000 0.781 310 P CB 0.263 31.919 31.700 -0.075 0.000 0.906 311 F N 1.744 121.603 119.950 -0.150 0.000 2.467 311 F HA 0.248 4.772 4.527 -0.006 0.000 0.362 311 F C 0.717 176.637 175.800 0.201 0.000 1.090 311 F CA -0.260 57.663 58.000 -0.129 0.000 1.202 311 F CB 0.381 39.131 39.000 -0.416 0.000 1.113 311 F HN 0.231 nan 8.300 nan 0.000 0.541 312 Y N 3.700 124.208 120.300 0.347 0.000 2.528 312 Y HA 0.689 5.235 4.550 -0.007 0.000 0.335 312 Y C -0.012 176.107 175.900 0.366 0.000 1.093 312 Y CA -1.395 56.903 58.100 0.329 0.000 1.134 312 Y CB 2.352 40.906 38.460 0.157 0.000 1.253 312 Y HN 0.265 nan 8.280 nan 0.000 0.478 313 I N 3.095 123.888 120.570 0.372 0.000 2.619 313 I HA 0.359 4.526 4.170 -0.006 0.000 0.292 313 I C -1.240 174.888 176.117 0.018 0.000 1.100 313 I CA -0.648 60.703 61.300 0.084 0.000 1.043 313 I CB 2.552 40.459 38.000 -0.155 0.000 1.239 313 I HN 0.393 nan 8.210 nan 0.000 0.420 314 I N 4.983 125.534 120.570 -0.032 0.000 2.439 314 I HA 0.382 4.548 4.170 -0.006 0.000 0.285 314 I C 0.092 176.153 176.117 -0.094 0.000 1.021 314 I CA -0.142 61.111 61.300 -0.079 0.000 1.091 314 I CB 2.039 39.951 38.000 -0.147 0.000 1.242 314 I HN 0.598 nan 8.210 nan 0.000 0.439 315 T N 1.228 115.743 114.554 -0.066 0.000 2.910 315 T HA 0.518 4.865 4.350 -0.006 0.000 0.287 315 T C -0.171 174.530 174.700 0.002 0.000 1.050 315 T CA -0.947 61.128 62.100 -0.043 0.000 1.011 315 T CB 1.511 70.353 68.868 -0.044 0.000 1.195 315 T HN 0.618 nan 8.240 nan 0.000 0.540 316 E N 0.327 120.542 120.200 0.024 0.000 2.442 316 E HA 0.193 4.540 4.350 -0.006 0.000 0.260 316 E C -1.160 175.499 176.600 0.099 0.000 1.148 316 E CA -0.722 55.721 56.400 0.071 0.000 0.976 316 E CB 0.285 30.015 29.700 0.048 0.000 0.967 316 E HN 0.586 nan 8.360 nan 0.000 0.454 317 F N 1.987 121.923 119.950 -0.022 0.000 2.482 317 F HA 0.389 4.911 4.527 -0.008 0.000 0.331 317 F C -0.791 174.984 175.800 -0.042 0.000 1.115 317 F CA -1.168 56.806 58.000 -0.045 0.000 0.955 317 F CB 1.484 40.462 39.000 -0.037 0.000 1.136 317 F HN 0.300 nan 8.300 nan 0.000 0.452 318 M N 6.230 125.350 119.600 -0.800 0.000 2.088 318 M HA 0.168 4.645 4.480 -0.006 0.000 0.346 318 M C 0.975 176.774 176.300 -0.835 0.000 1.111 318 M CA -0.308 54.643 55.300 -0.582 0.000 1.017 318 M CB 1.471 33.888 32.600 -0.304 0.000 1.568 318 M HN 0.781 nan 8.290 nan 0.000 0.445 319 T N 1.634 115.890 114.554 -0.497 0.000 2.665 319 T HA -0.196 4.150 4.350 -0.006 0.000 0.268 319 T C 1.228 175.623 174.700 -0.508 0.000 1.035 319 T CA 2.052 63.885 62.100 -0.445 0.000 1.151 319 T CB -0.297 68.266 68.868 -0.509 0.000 0.862 319 T HN 0.582 nan 8.240 nan 0.000 0.438 320 Y N 1.371 121.604 120.300 -0.112 0.000 2.490 320 Y HA 0.361 4.908 4.550 -0.007 0.000 0.281 320 Y C 1.871 177.777 175.900 0.009 0.000 1.174 320 Y CA -0.037 58.063 58.100 0.000 0.000 1.295 320 Y CB -0.386 38.089 38.460 0.026 0.000 1.062 320 Y HN 0.467 nan 8.280 nan 0.000 0.522 321 G N 1.434 110.209 108.800 -0.041 0.000 2.593 321 G HA2 -0.317 3.640 3.960 -0.006 0.000 0.237 321 G HA3 -0.317 3.640 3.960 -0.006 0.000 0.237 321 G C -0.234 174.705 174.900 0.066 0.000 1.312 321 G CA -0.303 44.784 45.100 -0.021 0.000 0.896 321 G HN 0.498 nan 8.290 nan 0.000 0.574 322 N N 0.575 119.372 118.700 0.161 0.000 2.492 322 N HA 0.225 4.961 4.740 -0.006 0.000 0.260 322 N C 1.500 177.139 175.510 0.214 0.000 1.215 322 N CA 0.160 53.343 53.050 0.222 0.000 0.923 322 N CB 1.599 40.279 38.487 0.323 0.000 1.092 322 N HN 0.907 nan 8.380 nan 0.000 0.448 323 L N 2.563 123.895 121.223 0.181 0.000 2.042 323 L HA -0.155 4.182 4.340 -0.006 0.000 0.210 323 L C 2.212 179.218 176.870 0.227 0.000 1.076 323 L CA 1.338 56.285 54.840 0.178 0.000 0.749 323 L CB -0.997 41.120 42.059 0.097 0.000 0.893 323 L HN 0.746 nan 8.230 nan 0.000 0.432 324 L N -0.274 121.066 121.223 0.195 0.000 1.989 324 L HA -0.248 4.088 4.340 -0.006 0.000 0.211 324 L C 2.159 179.134 176.870 0.176 0.000 1.071 324 L CA 2.122 57.071 54.840 0.182 0.000 0.749 324 L CB -1.114 41.045 42.059 0.166 0.000 0.890 324 L HN 0.355 nan 8.230 nan 0.000 0.431 325 D N -1.766 118.737 120.400 0.172 0.000 2.097 325 D HA -0.259 4.378 4.640 -0.006 0.000 0.195 325 D C 2.065 178.462 176.300 0.163 0.000 0.989 325 D CA 1.622 55.710 54.000 0.146 0.000 0.827 325 D CB -0.485 40.396 40.800 0.135 0.000 0.966 325 D HN 0.465 nan 8.370 nan 0.000 0.456 326 Y N 1.575 121.939 120.300 0.107 0.000 2.102 326 Y HA -0.240 4.308 4.550 -0.004 0.000 0.280 326 Y C 2.251 178.212 175.900 0.102 0.000 1.178 326 Y CA 1.491 59.654 58.100 0.104 0.000 1.146 326 Y CB -0.464 38.057 38.460 0.102 0.000 0.968 326 Y HN -0.077 nan 8.280 nan 0.000 0.504 327 L N -0.424 120.908 121.223 0.181 0.000 2.083 327 L HA -0.212 4.125 4.340 -0.006 0.000 0.209 327 L C 2.502 179.431 176.870 0.097 0.000 1.083 327 L CA 1.548 56.477 54.840 0.149 0.000 0.752 327 L CB -0.409 41.761 42.059 0.185 0.000 0.899 327 L HN 0.141 nan 8.230 nan 0.000 0.433 328 R N -0.361 120.180 120.500 0.068 0.000 2.153 328 R HA -0.070 4.266 4.340 -0.006 0.000 0.218 328 R C 1.711 177.995 176.300 -0.027 0.000 1.072 328 R CA 0.834 56.959 56.100 0.042 0.000 0.990 328 R CB 0.025 30.361 30.300 0.061 0.000 0.889 328 R HN 0.385 nan 8.270 nan 0.000 0.452 329 E N -0.063 120.099 120.200 -0.063 0.000 2.476 329 E HA 0.007 4.354 4.350 -0.006 0.000 0.199 329 E C 0.508 177.005 176.600 -0.172 0.000 1.021 329 E CA -0.155 56.192 56.400 -0.088 0.000 0.907 329 E CB 0.417 30.094 29.700 -0.038 0.000 0.974 329 E HN 0.338 nan 8.360 nan 0.000 0.489 330 C N 1.057 120.186 119.300 -0.284 0.000 2.639 330 C HA 0.277 4.734 4.460 -0.006 0.000 0.360 330 C C 0.623 175.491 174.990 -0.204 0.000 1.351 330 C CA -1.313 57.492 59.018 -0.356 0.000 2.408 330 C CB 0.137 27.557 27.740 -0.535 0.000 2.517 330 C HN 0.161 nan 8.230 nan 0.000 0.696 331 N N 0.948 119.558 118.700 -0.152 0.000 2.415 331 N HA 0.209 4.946 4.740 -0.006 0.000 0.246 331 N C 0.947 176.405 175.510 -0.087 0.000 1.078 331 N CA -0.078 52.914 53.050 -0.096 0.000 0.942 331 N CB 0.126 38.587 38.487 -0.044 0.000 1.140 331 N HN 0.716 nan 8.380 nan 0.000 0.501 332 R N 1.728 122.138 120.500 -0.149 0.000 2.285 332 R HA -0.010 4.327 4.340 -0.006 0.000 0.213 332 R C 0.966 177.237 176.300 -0.047 0.000 1.068 332 R CA 0.683 56.685 56.100 -0.163 0.000 1.004 332 R CB 0.264 30.317 30.300 -0.411 0.000 0.873 332 R HN 0.623 nan 8.270 nan 0.000 0.467 333 Q N 0.355 120.133 119.800 -0.037 0.000 2.212 333 Q HA -0.103 4.233 4.340 -0.006 0.000 0.199 333 Q C 1.753 177.766 176.000 0.022 0.000 0.950 333 Q CA 1.028 56.827 55.803 -0.006 0.000 0.863 333 Q CB 0.174 28.907 28.738 -0.009 0.000 0.944 333 Q HN 0.463 nan 8.270 nan 0.000 0.465 334 E N 0.380 120.601 120.200 0.034 0.000 2.016 334 E HA -0.071 4.276 4.350 -0.006 0.000 0.190 334 E C 0.135 176.765 176.600 0.050 0.000 0.985 334 E CA 0.660 57.108 56.400 0.079 0.000 0.802 334 E CB 0.446 30.218 29.700 0.119 0.000 0.762 334 E HN -0.007 nan 8.360 nan 0.000 0.448 335 V N 4.392 124.339 119.914 0.055 0.000 2.153 335 V HA 0.035 4.151 4.120 -0.006 0.000 0.250 335 V C -0.137 176.033 176.094 0.128 0.000 1.334 335 V CA -0.434 61.892 62.300 0.044 0.000 1.249 335 V CB -0.905 31.001 31.823 0.138 0.000 1.371 335 V HN 0.294 nan 8.190 nan 0.000 0.498 336 N N 3.117 121.850 118.700 0.055 0.000 2.491 336 N HA 0.488 5.225 4.740 -0.006 0.000 0.279 336 N C 1.405 176.943 175.510 0.047 0.000 1.236 336 N CA -0.140 52.960 53.050 0.083 0.000 0.982 336 N CB 0.887 39.405 38.487 0.051 0.000 1.194 336 N HN 0.191 nan 8.380 nan 0.000 0.582 337 A N 0.092 122.941 122.820 0.048 0.000 1.923 337 A HA -0.245 4.072 4.320 -0.006 0.000 0.222 337 A C 2.154 179.768 177.584 0.050 0.000 1.258 337 A CA 2.988 55.043 52.037 0.029 0.000 0.670 337 A CB -1.491 17.531 19.000 0.037 0.000 0.834 337 A HN 0.477 nan 8.150 nan 0.000 0.470 338 V N -0.679 119.283 119.914 0.079 0.000 2.295 338 V HA -0.245 3.872 4.120 -0.006 0.000 0.246 338 V C 2.595 178.785 176.094 0.160 0.000 1.049 338 V CA 1.997 64.394 62.300 0.161 0.000 1.024 338 V CB -0.765 31.144 31.823 0.144 0.000 0.648 338 V HN 0.422 nan 8.190 nan 0.000 0.447 339 V N -0.131 119.814 119.914 0.051 0.000 2.287 339 V HA -0.284 3.833 4.120 -0.006 0.000 0.248 339 V C 2.341 178.418 176.094 -0.027 0.000 1.053 339 V CA 2.023 64.311 62.300 -0.020 0.000 1.027 339 V CB -0.642 31.015 31.823 -0.277 0.000 0.646 339 V HN 0.450 nan 8.190 nan 0.000 0.447 340 L N -0.890 120.296 121.223 -0.062 0.000 2.081 340 L HA -0.229 4.108 4.340 -0.006 0.000 0.212 340 L C 2.481 179.280 176.870 -0.119 0.000 1.080 340 L CA 1.403 56.167 54.840 -0.127 0.000 0.754 340 L CB -0.605 41.345 42.059 -0.182 0.000 0.893 340 L HN 0.353 nan 8.230 nan 0.000 0.433 341 L N -1.138 120.065 121.223 -0.034 0.000 2.044 341 L HA -0.228 4.108 4.340 -0.006 0.000 0.205 341 L C 2.468 179.253 176.870 -0.143 0.000 1.075 341 L CA 1.607 56.442 54.840 -0.009 0.000 0.747 341 L CB -0.837 41.323 42.059 0.168 0.000 0.903 341 L HN 0.138 nan 8.230 nan 0.000 0.435 342 Y N -0.068 120.014 120.300 -0.363 0.000 2.151 342 Y HA -0.334 4.211 4.550 -0.008 0.000 0.284 342 Y C 2.417 178.102 175.900 -0.359 0.000 1.166 342 Y CA 2.262 60.000 58.100 -0.602 0.000 1.163 342 Y CB -0.435 37.696 38.460 -0.550 0.000 0.974 342 Y HN 0.236 nan 8.280 nan 0.000 0.511 343 M N -0.594 118.790 119.600 -0.361 0.000 2.067 343 M HA -0.224 4.253 4.480 -0.006 0.000 0.260 343 M C 2.511 178.607 176.300 -0.340 0.000 1.069 343 M CA 1.937 57.018 55.300 -0.365 0.000 1.117 343 M CB -0.638 31.832 32.600 -0.217 0.000 1.334 343 M HN 0.351 nan 8.290 nan 0.000 0.407 344 A N -0.083 122.511 122.820 -0.377 0.000 1.908 344 A HA -0.177 4.140 4.320 -0.006 0.000 0.218 344 A C 2.179 179.477 177.584 -0.478 0.000 1.181 344 A CA 2.354 54.090 52.037 -0.502 0.000 0.627 344 A CB -1.281 17.168 19.000 -0.919 0.000 0.818 344 A HN 0.511 nan 8.150 nan 0.000 0.445 345 T N 0.191 114.471 114.554 -0.456 0.000 2.684 345 T HA -0.219 4.128 4.350 -0.006 0.000 0.267 345 T C 2.045 176.718 174.700 -0.045 0.000 1.036 345 T CA 1.856 63.859 62.100 -0.161 0.000 1.148 345 T CB -0.337 68.464 68.868 -0.112 0.000 0.863 345 T HN 0.666 nan 8.240 nan 0.000 0.436 346 Q N 0.165 119.837 119.800 -0.215 0.000 2.124 346 Q HA 0.004 4.341 4.340 -0.006 0.000 0.202 346 Q C 2.344 178.254 176.000 -0.151 0.000 0.977 346 Q CA 1.171 56.857 55.803 -0.194 0.000 0.850 346 Q CB -0.399 28.125 28.738 -0.356 0.000 0.901 346 Q HN 0.521 nan 8.270 nan 0.000 0.429 347 I N 0.596 121.087 120.570 -0.132 0.000 2.252 347 I HA -0.251 3.916 4.170 -0.006 0.000 0.245 347 I C 2.540 178.556 176.117 -0.167 0.000 1.102 347 I CA 1.309 62.556 61.300 -0.089 0.000 1.385 347 I CB -0.276 37.767 38.000 0.072 0.000 1.064 347 I HN 0.194 nan 8.210 nan 0.000 0.414 348 S N -0.814 114.812 115.700 -0.124 0.000 2.428 348 S HA -0.155 4.312 4.470 -0.006 0.000 0.230 348 S C 2.123 176.582 174.600 -0.234 0.000 1.014 348 S CA 1.169 59.212 58.200 -0.261 0.000 0.957 348 S CB -0.472 62.712 63.200 -0.026 0.000 0.784 348 S HN 0.418 nan 8.310 nan 0.000 0.499 349 S N 2.247 117.789 115.700 -0.263 0.000 2.355 349 S HA 0.012 4.478 4.470 -0.006 0.000 0.222 349 S C 2.211 176.521 174.600 -0.483 0.000 1.031 349 S CA 1.278 59.167 58.200 -0.518 0.000 0.993 349 S CB -1.057 61.861 63.200 -0.471 0.000 0.859 349 S HN 0.796 nan 8.310 nan 0.000 0.453 350 A N 2.023 124.543 122.820 -0.500 0.000 1.917 350 A HA -0.121 4.196 4.320 -0.006 0.000 0.219 350 A C 2.301 179.588 177.584 -0.496 0.000 1.182 350 A CA 2.023 53.657 52.037 -0.672 0.000 0.633 350 A CB -0.659 18.108 19.000 -0.388 0.000 0.819 350 A HN 0.583 nan 8.150 nan 0.000 0.448 351 M N -0.937 118.332 119.600 -0.551 0.000 2.254 351 M HA -0.058 4.419 4.480 -0.006 0.000 0.265 351 M C 1.996 177.984 176.300 -0.520 0.000 1.066 351 M CA 1.561 56.386 55.300 -0.793 0.000 1.123 351 M CB -1.313 30.196 32.600 -1.818 0.000 1.388 351 M HN 0.742 nan 8.290 nan 0.000 0.425 352 E N -0.140 119.877 120.200 -0.305 0.000 2.085 352 E HA -0.265 4.081 4.350 -0.006 0.000 0.194 352 E C 2.066 178.653 176.600 -0.021 0.000 0.994 352 E CA 1.429 57.800 56.400 -0.048 0.000 0.801 352 E CB -0.304 29.375 29.700 -0.035 0.000 0.743 352 E HN 0.458 nan 8.360 nan 0.000 0.453 353 Y N 1.348 121.522 120.300 -0.210 0.000 2.053 353 Y HA -0.273 4.275 4.550 -0.004 0.000 0.277 353 Y C 2.101 177.969 175.900 -0.052 0.000 1.159 353 Y CA 2.235 60.254 58.100 -0.135 0.000 1.125 353 Y CB -0.436 37.865 38.460 -0.265 0.000 0.969 353 Y HN 0.037 nan 8.280 nan 0.000 0.492 354 L N 0.224 121.414 121.223 -0.056 0.000 2.043 354 L HA -0.289 4.047 4.340 -0.006 0.000 0.212 354 L C 2.551 179.423 176.870 0.003 0.000 1.075 354 L CA 1.970 56.811 54.840 0.002 0.000 0.752 354 L CB -0.830 41.254 42.059 0.043 0.000 0.891 354 L HN 0.388 nan 8.230 nan 0.000 0.432 355 E N 0.449 120.651 120.200 0.004 0.000 2.048 355 E HA -0.287 4.060 4.350 -0.006 0.000 0.202 355 E C 2.420 179.006 176.600 -0.023 0.000 1.021 355 E CA 2.228 58.663 56.400 0.059 0.000 0.825 355 E CB 0.079 29.873 29.700 0.158 0.000 0.756 355 E HN 0.147 nan 8.360 nan 0.000 0.454 356 K N -0.175 120.184 120.400 -0.068 0.000 2.063 356 K HA -0.097 4.219 4.320 -0.006 0.000 0.208 356 K C 2.223 178.723 176.600 -0.167 0.000 1.048 356 K CA 1.512 57.740 56.287 -0.099 0.000 0.928 356 K CB -0.356 32.087 32.500 -0.095 0.000 0.713 356 K HN 0.068 nan 8.250 nan 0.000 0.442 357 K N 1.107 121.352 120.400 -0.258 0.000 2.569 357 K HA 0.071 4.388 4.320 -0.006 0.000 0.193 357 K C 0.232 176.606 176.600 -0.377 0.000 1.026 357 K CA 0.336 56.445 56.287 -0.296 0.000 1.093 357 K CB -1.257 31.087 32.500 -0.260 0.000 0.849 357 K HN 0.596 nan 8.250 nan 0.000 0.509 358 N N 0.203 118.763 118.700 -0.234 0.000 2.693 358 N HA -0.226 4.511 4.740 -0.006 0.000 0.250 358 N C -0.270 175.077 175.510 -0.272 0.000 1.033 358 N CA 0.870 53.797 53.050 -0.205 0.000 0.747 358 N CB -1.796 36.584 38.487 -0.179 0.000 0.964 358 N HN 0.388 nan 8.380 nan 0.000 0.540 359 F N 0.217 120.130 119.950 -0.062 0.000 2.370 359 F HA 0.560 5.083 4.527 -0.007 0.000 0.319 359 F C 1.355 177.158 175.800 0.005 0.000 1.129 359 F CA -0.649 57.325 58.000 -0.043 0.000 1.109 359 F CB 0.949 39.907 39.000 -0.070 0.000 1.262 359 F HN -0.126 nan 8.300 nan 0.000 0.534 360 I N 1.363 122.095 120.570 0.270 0.000 2.478 360 I HA 0.124 4.291 4.170 -0.006 0.000 0.287 360 I C 0.612 176.830 176.117 0.169 0.000 1.042 360 I CA -0.555 60.870 61.300 0.209 0.000 1.067 360 I CB 1.768 39.878 38.000 0.183 0.000 1.233 360 I HN 0.701 nan 8.210 nan 0.000 0.431 361 H N 6.893 126.017 119.070 0.090 0.000 2.261 361 H HA 0.057 4.609 4.556 -0.006 0.000 0.301 361 H C 1.014 176.374 175.328 0.053 0.000 1.067 361 H CA 2.218 58.283 56.048 0.028 0.000 1.297 361 H CB 0.483 30.253 29.762 0.012 0.000 1.377 361 H HN 0.640 nan 8.280 nan 0.000 0.492 362 R N -0.874 119.856 120.500 0.382 0.000 3.296 362 R HA -0.153 4.184 4.340 -0.006 0.000 0.488 362 R C -0.637 175.891 176.300 0.380 0.000 0.695 362 R CA 1.088 57.382 56.100 0.324 0.000 1.396 362 R CB -1.508 28.844 30.300 0.088 0.000 2.084 362 R HN 0.403 nan 8.270 nan 0.000 0.427 363 D N 0.432 121.142 120.400 0.517 0.000 3.407 363 D HA 0.144 4.781 4.640 -0.006 0.000 0.291 363 D C -1.375 174.993 176.300 0.113 0.000 1.309 363 D CA -0.382 53.817 54.000 0.330 0.000 0.747 363 D CB 0.362 41.347 40.800 0.309 0.000 1.343 363 D HN 0.029 nan 8.370 nan 0.000 0.631 364 L N 1.708 122.906 121.223 -0.042 0.000 2.319 364 L HA 0.791 5.127 4.340 -0.006 0.000 0.280 364 L C -0.580 176.276 176.870 -0.023 0.000 1.099 364 L CA 0.103 54.767 54.840 -0.293 0.000 0.828 364 L CB 0.585 42.559 42.059 -0.143 0.000 1.150 364 L HN 0.301 nan 8.230 nan 0.000 0.442 365 A N 3.841 126.611 122.820 -0.084 0.000 2.608 365 A HA 0.680 4.997 4.320 -0.006 0.000 0.292 365 A C 0.508 178.105 177.584 0.022 0.000 1.066 365 A CA -0.140 51.872 52.037 -0.042 0.000 0.676 365 A CB 0.357 19.031 19.000 -0.545 0.000 1.277 365 A HN 1.066 nan 8.150 nan 0.000 0.413 366 A N 0.872 123.772 122.820 0.134 0.000 1.948 366 A HA -0.186 4.131 4.320 -0.006 0.000 0.220 366 A C 1.924 179.575 177.584 0.111 0.000 1.177 366 A CA 2.151 54.259 52.037 0.118 0.000 0.636 366 A CB -0.678 18.421 19.000 0.166 0.000 0.815 366 A HN 1.187 nan 8.150 nan 0.000 0.449 367 R N -1.031 119.521 120.500 0.085 0.000 2.303 367 R HA -0.044 4.293 4.340 -0.006 0.000 0.225 367 R C 0.599 177.059 176.300 0.267 0.000 1.114 367 R CA 1.559 57.749 56.100 0.150 0.000 1.007 367 R CB -0.422 29.922 30.300 0.072 0.000 0.861 367 R HN 0.347 nan 8.270 nan 0.000 0.471 368 N N -0.084 118.679 118.700 0.105 0.000 2.187 368 N HA 0.127 4.864 4.740 -0.006 0.000 0.212 368 N C -0.904 174.522 175.510 -0.140 0.000 1.152 368 N CA -0.115 52.881 53.050 -0.089 0.000 0.872 368 N CB 0.647 39.060 38.487 -0.123 0.000 1.025 368 N HN 0.159 nan 8.380 nan 0.000 0.514 369 C N 0.794 120.123 119.300 0.050 0.000 2.391 369 C HA 0.637 5.093 4.460 -0.006 0.000 0.339 369 C C 0.297 175.361 174.990 0.123 0.000 1.205 369 C CA -0.895 58.144 59.018 0.034 0.000 1.937 369 C CB 0.972 28.709 27.740 -0.005 0.000 2.341 369 C HN 0.136 nan 8.230 nan 0.000 0.516 370 L N 1.782 123.038 121.223 0.054 0.000 2.341 370 L HA 0.818 5.155 4.340 -0.006 0.000 0.267 370 L C -0.768 176.064 176.870 -0.063 0.000 1.009 370 L CA -0.575 54.280 54.840 0.025 0.000 0.819 370 L CB 1.734 43.800 42.059 0.013 0.000 1.323 370 L HN 0.370 nan 8.230 nan 0.000 0.425 371 V N 0.701 120.557 119.914 -0.097 0.000 2.540 371 V HA 0.781 4.897 4.120 -0.006 0.000 0.302 371 V C 0.331 176.387 176.094 -0.063 0.000 1.035 371 V CA -0.398 61.798 62.300 -0.173 0.000 0.873 371 V CB 1.488 33.027 31.823 -0.474 0.000 0.992 371 V HN 0.903 nan 8.190 nan 0.000 0.428 372 G N 2.225 111.007 108.800 -0.031 0.000 3.107 372 G HA2 0.615 4.571 3.960 -0.006 0.000 0.232 372 G HA3 0.615 4.571 3.960 -0.006 0.000 0.232 372 G C -0.773 174.232 174.900 0.175 0.000 1.339 372 G CA -0.595 44.551 45.100 0.076 0.000 1.033 372 G HN 0.597 nan 8.290 nan 0.000 0.567 373 E N 0.506 120.813 120.200 0.179 0.000 2.413 373 E HA 0.174 4.520 4.350 -0.006 0.000 0.263 373 E C 0.302 176.908 176.600 0.011 0.000 1.015 373 E CA 0.363 56.862 56.400 0.165 0.000 0.916 373 E CB 0.237 30.018 29.700 0.134 0.000 0.947 373 E HN 0.444 nan 8.360 nan 0.000 0.440 374 N N 2.723 121.342 118.700 -0.135 0.000 2.782 374 N HA -0.246 4.491 4.740 -0.006 0.000 0.251 374 N C -0.876 174.592 175.510 -0.070 0.000 1.101 374 N CA 1.211 54.156 53.050 -0.175 0.000 0.764 374 N CB -1.705 36.785 38.487 0.006 0.000 1.122 374 N HN 0.820 nan 8.380 nan 0.000 0.561 375 H N -3.299 115.799 119.070 0.047 0.000 2.969 375 H HA -0.172 4.381 4.556 -0.005 0.000 0.269 375 H C 0.288 175.602 175.328 -0.023 0.000 1.230 375 H CA 0.717 56.772 56.048 0.011 0.000 1.123 375 H CB -1.363 28.509 29.762 0.183 0.000 1.289 375 H HN 0.326 nan 8.280 nan 0.000 0.364 376 L N 1.139 122.382 121.223 0.033 0.000 2.410 376 L HA 0.426 4.763 4.340 -0.006 0.000 0.273 376 L C -0.212 176.580 176.870 -0.130 0.000 1.144 376 L CA -0.115 54.701 54.840 -0.040 0.000 0.863 376 L CB 0.816 42.877 42.059 0.004 0.000 1.140 376 L HN 0.098 nan 8.230 nan 0.000 0.463 377 V N 5.548 125.345 119.914 -0.196 0.000 2.487 377 V HA 0.504 4.621 4.120 -0.006 0.000 0.298 377 V C -0.222 175.788 176.094 -0.139 0.000 1.028 377 V CA -0.827 61.364 62.300 -0.180 0.000 0.860 377 V CB 1.609 33.298 31.823 -0.223 0.000 0.991 377 V HN 0.725 nan 8.190 nan 0.000 0.427 378 K N 3.252 123.590 120.400 -0.103 0.000 2.292 378 K HA 0.653 4.969 4.320 -0.006 0.000 0.257 378 K C -0.940 175.607 176.600 -0.087 0.000 0.940 378 K CA -0.768 55.467 56.287 -0.087 0.000 0.811 378 K CB 2.518 34.976 32.500 -0.069 0.000 1.120 378 K HN 0.434 nan 8.250 nan 0.000 0.428 379 V N 2.589 122.440 119.914 -0.105 0.000 2.637 379 V HA 0.335 4.452 4.120 -0.006 0.000 0.296 379 V C 0.290 176.309 176.094 -0.126 0.000 1.046 379 V CA 0.166 62.401 62.300 -0.110 0.000 1.066 379 V CB 0.935 32.688 31.823 -0.117 0.000 0.968 379 V HN 0.997 nan 8.190 nan 0.000 0.483 380 A N 3.732 126.436 122.820 -0.193 0.000 2.548 380 A HA 0.862 5.178 4.320 -0.006 0.000 0.282 380 A C -1.153 176.179 177.584 -0.421 0.000 1.288 380 A CA -0.446 51.367 52.037 -0.373 0.000 0.748 380 A CB 1.869 20.523 19.000 -0.578 0.000 1.339 380 A HN 0.667 nan 8.150 nan 0.000 0.475 381 D N -1.065 118.950 120.400 -0.642 0.000 2.452 381 D HA 0.401 5.037 4.640 -0.006 0.000 0.226 381 D C -1.155 174.904 176.300 -0.402 0.000 1.366 381 D CA -0.259 53.441 54.000 -0.501 0.000 0.986 381 D CB 0.319 40.824 40.800 -0.492 0.000 1.420 381 D HN 0.275 nan 8.370 nan 0.000 0.583 382 F N 1.504 121.455 119.950 0.003 0.000 2.727 382 F HA 0.297 4.820 4.527 -0.007 0.000 0.302 382 F C 1.885 177.686 175.800 0.002 0.000 1.097 382 F CA -0.136 57.870 58.000 0.011 0.000 1.330 382 F CB 0.827 39.902 39.000 0.124 0.000 1.084 382 F HN 0.594 nan 8.300 nan 0.000 0.578 383 G N 1.758 110.604 108.800 0.077 0.000 2.324 383 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.292 383 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.292 383 G C 0.621 175.510 174.900 -0.018 0.000 1.079 383 G CA 0.083 45.187 45.100 0.005 0.000 1.026 383 G HN 0.459 nan 8.290 nan 0.000 0.506 384 L N 0.153 121.360 121.223 -0.027 0.000 2.313 384 L HA -0.065 4.271 4.340 -0.006 0.000 0.214 384 L C 2.916 179.456 176.870 -0.549 0.000 1.119 384 L CA 1.164 55.950 54.840 -0.091 0.000 0.809 384 L CB -0.544 41.616 42.059 0.167 0.000 0.933 384 L HN 0.475 nan 8.230 nan 0.000 0.449 385 S N 0.124 115.277 115.700 -0.910 0.000 2.407 385 S HA -0.318 4.149 4.470 -0.006 0.000 0.244 385 S C 2.228 176.505 174.600 -0.538 0.000 1.077 385 S CA 2.081 59.628 58.200 -1.090 0.000 1.159 385 S CB -0.503 62.388 63.200 -0.515 0.000 1.045 385 S HN 0.368 nan 8.310 nan 0.000 0.438 386 R N 0.292 120.618 120.500 -0.289 0.000 2.189 386 R HA 0.399 4.735 4.340 -0.006 0.000 0.203 386 R C 2.473 178.719 176.300 -0.091 0.000 1.012 386 R CA 0.781 56.793 56.100 -0.146 0.000 1.015 386 R CB -1.783 28.457 30.300 -0.100 0.000 0.938 386 R HN 0.551 nan 8.270 nan 0.000 0.472 387 L N 0.262 121.432 121.223 -0.087 0.000 1.925 387 L HA 0.312 4.649 4.340 -0.006 0.000 0.215 387 L C 1.890 178.744 176.870 -0.027 0.000 1.082 387 L CA 2.021 56.834 54.840 -0.045 0.000 0.764 387 L CB -1.244 40.798 42.059 -0.028 0.000 0.887 387 L HN 0.511 nan 8.230 nan 0.000 0.432 388 M N 0.867 120.464 119.600 -0.005 0.000 2.134 388 M HA -0.028 4.448 4.480 -0.006 0.000 0.346 388 M C 0.125 176.473 176.300 0.080 0.000 0.999 388 M CA 1.364 56.709 55.300 0.076 0.000 0.872 388 M CB 0.114 32.862 32.600 0.247 0.000 1.633 388 M HN 0.585 nan 8.290 nan 0.000 0.468 389 T N 4.360 118.956 114.554 0.070 0.000 3.154 389 T HA 0.684 5.031 4.350 -0.006 0.000 0.381 389 T C 0.112 174.852 174.700 0.066 0.000 1.368 389 T CA -0.126 62.005 62.100 0.051 0.000 1.155 389 T CB 0.371 69.252 68.868 0.022 0.000 1.120 389 T HN 1.039 nan 8.240 nan 0.000 0.570 390 G N 1.028 109.877 108.800 0.081 0.000 2.334 390 G HA2 0.337 4.294 3.960 -0.006 0.000 0.249 390 G HA3 0.337 4.294 3.960 -0.006 0.000 0.249 390 G C -0.175 174.782 174.900 0.096 0.000 1.327 390 G CA 0.059 45.206 45.100 0.079 0.000 0.979 390 G HN 0.384 nan 8.290 nan 0.000 0.471 391 D N -0.438 120.017 120.400 0.091 0.000 2.328 391 D HA 0.396 5.033 4.640 -0.006 0.000 0.226 391 D C 1.991 178.356 176.300 0.107 0.000 1.066 391 D CA 1.901 55.959 54.000 0.097 0.000 0.861 391 D CB -0.264 40.587 40.800 0.084 0.000 0.912 391 D HN 0.476 nan 8.370 nan 0.000 0.521 392 T N -0.255 114.353 114.554 0.089 0.000 2.674 392 T HA 0.026 4.373 4.350 -0.006 0.000 0.265 392 T C 0.256 174.854 174.700 -0.170 0.000 1.039 392 T CA 0.939 63.028 62.100 -0.017 0.000 1.150 392 T CB -0.288 68.498 68.868 -0.137 0.000 0.864 392 T HN 0.601 nan 8.240 nan 0.000 0.427 393 Y N 1.735 122.090 120.300 0.091 0.000 2.320 393 Y HA 0.455 5.002 4.550 -0.006 0.000 0.334 393 Y C 0.761 176.711 175.900 0.083 0.000 1.055 393 Y CA -1.074 57.082 58.100 0.093 0.000 1.143 393 Y CB 1.041 39.530 38.460 0.048 0.000 1.193 393 Y HN 0.046 nan 8.280 nan 0.000 0.477 394 T N -0.633 114.065 114.554 0.240 0.000 2.924 394 T HA 0.836 5.182 4.350 -0.006 0.000 0.291 394 T C -0.233 174.548 174.700 0.135 0.000 1.045 394 T CA -1.193 61.004 62.100 0.162 0.000 1.015 394 T CB 1.599 70.546 68.868 0.133 0.000 1.103 394 T HN 0.792 nan 8.240 nan 0.000 0.496 395 A N 1.839 124.710 122.820 0.084 0.000 2.477 395 A HA 0.448 4.765 4.320 -0.006 0.000 0.246 395 A C 0.089 177.734 177.584 0.101 0.000 1.078 395 A CA -0.313 51.749 52.037 0.042 0.000 0.770 395 A CB -0.228 18.778 19.000 0.009 0.000 1.011 395 A HN 1.059 nan 8.150 nan 0.000 0.494 396 H N 1.812 120.850 119.070 -0.053 0.000 3.239 396 H HA 0.431 4.983 4.556 -0.005 0.000 0.320 396 H C -0.066 175.241 175.328 -0.034 0.000 1.074 396 H CA 0.298 56.354 56.048 0.014 0.000 1.553 396 H CB 0.610 30.483 29.762 0.185 0.000 1.752 396 H HN 1.695 nan 8.280 nan 0.000 0.513 397 A N 3.096 125.739 122.820 -0.295 0.000 2.091 397 A HA -0.140 4.177 4.320 -0.006 0.000 0.270 397 A C 1.807 179.337 177.584 -0.090 0.000 1.368 397 A CA 1.626 53.538 52.037 -0.208 0.000 0.745 397 A CB -2.073 16.757 19.000 -0.283 0.000 1.173 397 A HN 2.025 nan 8.150 nan 0.000 0.322 398 G N -1.115 107.636 108.800 -0.081 0.000 2.382 398 G HA2 0.057 4.014 3.960 -0.006 0.000 0.259 398 G HA3 0.057 4.014 3.960 -0.006 0.000 0.259 398 G C 1.012 175.851 174.900 -0.103 0.000 1.009 398 G CA 1.634 46.691 45.100 -0.070 0.000 0.625 398 G HN 2.639 nan 8.290 nan 0.000 0.541 399 A N 0.126 122.860 122.820 -0.144 0.000 2.293 399 A HA 0.700 5.017 4.320 -0.006 0.000 0.302 399 A C 0.292 177.629 177.584 -0.412 0.000 1.119 399 A CA -0.225 51.621 52.037 -0.319 0.000 0.823 399 A CB 0.689 19.408 19.000 -0.468 0.000 1.097 399 A HN 0.325 nan 8.150 nan 0.000 0.491 400 K N 1.416 121.553 120.400 -0.438 0.000 2.244 400 K HA 0.557 4.874 4.320 -0.006 0.000 0.260 400 K C -1.666 174.799 176.600 -0.224 0.000 0.951 400 K CA 0.106 56.243 56.287 -0.250 0.000 0.826 400 K CB 1.603 34.054 32.500 -0.082 0.000 1.108 400 K HN 0.603 nan 8.250 nan 0.000 0.433 401 F N 2.801 122.926 119.950 0.292 0.000 2.532 401 F HA 0.289 4.813 4.527 -0.006 0.000 0.321 401 F C -1.937 174.046 175.800 0.304 0.000 1.089 401 F CA -2.598 55.591 58.000 0.316 0.000 0.926 401 F CB 2.396 41.525 39.000 0.215 0.000 1.168 401 F HN 0.276 nan 8.300 nan 0.000 0.459 402 P HA 0.092 nan 4.420 nan 0.000 0.266 402 P C 0.824 178.318 177.300 0.323 0.000 1.586 402 P CA -0.108 63.056 63.100 0.107 0.000 1.088 402 P CB 0.171 31.734 31.700 -0.229 0.000 1.584 403 I N 2.758 123.484 120.570 0.260 0.000 2.143 403 I HA -0.265 3.902 4.170 -0.006 0.000 0.245 403 I C 1.847 178.033 176.117 0.115 0.000 1.068 403 I CA 1.867 63.264 61.300 0.163 0.000 1.326 403 I CB -1.272 36.781 38.000 0.089 0.000 1.028 403 I HN 0.324 nan 8.210 nan 0.000 0.412 404 K N -1.147 119.350 120.400 0.161 0.000 2.504 404 K HA -0.111 4.205 4.320 -0.006 0.000 0.195 404 K C 1.763 178.366 176.600 0.006 0.000 1.036 404 K CA 0.538 56.810 56.287 -0.025 0.000 0.984 404 K CB 0.021 32.447 32.500 -0.123 0.000 0.788 404 K HN 0.427 nan 8.250 nan 0.000 0.488 405 W N 0.822 122.222 121.300 0.166 0.000 3.220 405 W HA 0.119 4.775 4.660 -0.006 0.000 0.328 405 W C -0.128 176.561 176.519 0.283 0.000 1.205 405 W CA -0.134 57.365 57.345 0.257 0.000 1.773 405 W CB 0.552 30.128 29.460 0.194 0.000 1.086 405 W HN -0.193 nan 8.180 nan 0.000 0.622 406 T N 1.424 116.133 114.554 0.258 0.000 2.767 406 T HA 0.505 4.852 4.350 -0.006 0.000 0.288 406 T C 0.363 174.775 174.700 -0.480 0.000 0.963 406 T CA -0.341 61.744 62.100 -0.026 0.000 1.019 406 T CB 2.000 70.833 68.868 -0.059 0.000 0.923 406 T HN -0.036 nan 8.240 nan 0.000 0.468 407 A N 5.250 127.670 122.820 -0.667 0.000 2.483 407 A HA 0.391 4.707 4.320 -0.006 0.000 0.238 407 A C -1.066 175.898 177.584 -1.033 0.000 1.070 407 A CA -1.190 50.111 52.037 -1.226 0.000 0.770 407 A CB -0.122 18.474 19.000 -0.673 0.000 1.008 407 A HN 0.515 nan 8.150 nan 0.000 0.497 408 P HA -0.231 nan 4.420 nan 0.000 0.216 408 P C 1.291 178.262 177.300 -0.548 0.000 1.150 408 P CA 1.764 64.356 63.100 -0.847 0.000 0.843 408 P CB 0.058 30.897 31.700 -1.434 0.000 0.787 409 E N -0.255 119.583 120.200 -0.602 0.000 2.204 409 E HA -0.087 4.259 4.350 -0.006 0.000 0.194 409 E C 1.517 177.897 176.600 -0.365 0.000 0.989 409 E CA 1.309 57.521 56.400 -0.314 0.000 0.824 409 E CB -1.080 28.486 29.700 -0.223 0.000 0.756 409 E HN 0.191 nan 8.360 nan 0.000 0.477 410 S N 1.161 116.496 115.700 -0.608 0.000 2.377 410 S HA 0.084 4.550 4.470 -0.006 0.000 0.223 410 S C 2.182 176.370 174.600 -0.687 0.000 1.030 410 S CA 0.584 58.238 58.200 -0.910 0.000 0.970 410 S CB -0.222 62.112 63.200 -1.442 0.000 0.830 410 S HN 0.159 nan 8.310 nan 0.000 0.473 411 L N 1.255 122.171 121.223 -0.512 0.000 2.046 411 L HA -0.091 4.245 4.340 -0.006 0.000 0.208 411 L C 2.776 179.418 176.870 -0.381 0.000 1.077 411 L CA 1.318 55.952 54.840 -0.345 0.000 0.747 411 L CB -0.604 41.377 42.059 -0.130 0.000 0.896 411 L HN 0.336 nan 8.230 nan 0.000 0.432 412 A N -1.100 121.438 122.820 -0.470 0.000 1.898 412 A HA -0.112 4.205 4.320 -0.006 0.000 0.214 412 A C 1.491 178.615 177.584 -0.767 0.000 1.183 412 A CA 1.259 52.810 52.037 -0.810 0.000 0.622 412 A CB -0.337 17.972 19.000 -1.151 0.000 0.824 412 A HN 0.505 nan 8.150 nan 0.000 0.444 413 Y N -1.721 118.492 120.300 -0.144 0.000 2.626 413 Y HA 0.205 4.751 4.550 -0.006 0.000 0.248 413 Y C 0.427 176.285 175.900 -0.069 0.000 1.147 413 Y CA -0.344 57.705 58.100 -0.086 0.000 1.219 413 Y CB 0.614 39.021 38.460 -0.088 0.000 1.279 413 Y HN 0.309 nan 8.280 nan 0.000 0.541 414 N N 0.764 119.441 118.700 -0.039 0.000 2.741 414 N HA -0.202 4.534 4.740 -0.006 0.000 0.250 414 N C -0.792 174.775 175.510 0.095 0.000 1.115 414 N CA 0.790 53.868 53.050 0.046 0.000 0.724 414 N CB -1.213 37.393 38.487 0.198 0.000 1.090 414 N HN 0.454 nan 8.380 nan 0.000 0.558 415 K N 0.472 120.798 120.400 -0.123 0.000 2.263 415 K HA 0.304 4.621 4.320 -0.006 0.000 0.282 415 K C -0.338 176.072 176.600 -0.318 0.000 1.089 415 K CA -0.079 56.154 56.287 -0.089 0.000 0.907 415 K CB 0.296 32.758 32.500 -0.062 0.000 1.148 415 K HN -0.033 nan 8.250 nan 0.000 0.470 416 F N 1.107 121.026 119.950 -0.050 0.000 2.443 416 F HA 0.323 4.846 4.527 -0.006 0.000 0.335 416 F C 0.858 176.660 175.800 0.004 0.000 1.104 416 F CA -0.311 57.669 58.000 -0.033 0.000 1.013 416 F CB 1.797 40.784 39.000 -0.021 0.000 1.136 416 F HN 0.485 nan 8.300 nan 0.000 0.470 417 S N 2.658 118.453 115.700 0.157 0.000 2.672 417 S HA 0.394 4.861 4.470 -0.006 0.000 0.271 417 S C 0.285 174.978 174.600 0.155 0.000 1.171 417 S CA -0.858 57.417 58.200 0.125 0.000 0.817 417 S CB 0.964 64.197 63.200 0.055 0.000 1.150 417 S HN 0.573 nan 8.310 nan 0.000 0.478 418 I N 1.219 121.878 120.570 0.149 0.000 2.335 418 I HA -0.129 4.038 4.170 -0.006 0.000 0.251 418 I C 1.733 177.949 176.117 0.163 0.000 1.129 418 I CA 1.480 62.905 61.300 0.209 0.000 1.402 418 I CB -0.566 37.545 38.000 0.185 0.000 1.069 418 I HN 0.629 nan 8.210 nan 0.000 0.424 419 K N 0.690 121.131 120.400 0.068 0.000 2.209 419 K HA -0.100 4.217 4.320 -0.006 0.000 0.204 419 K C 2.090 178.739 176.600 0.082 0.000 1.048 419 K CA 1.528 57.827 56.287 0.020 0.000 0.940 419 K CB -0.511 31.986 32.500 -0.005 0.000 0.729 419 K HN 0.504 nan 8.250 nan 0.000 0.451 420 S N 0.571 116.326 115.700 0.093 0.000 2.446 420 S HA -0.048 4.418 4.470 -0.006 0.000 0.225 420 S C 1.408 176.175 174.600 0.279 0.000 1.016 420 S CA 0.551 58.815 58.200 0.107 0.000 0.943 420 S CB -0.005 63.141 63.200 -0.090 0.000 0.786 420 S HN 0.083 nan 8.310 nan 0.000 0.508 421 D N 2.020 122.611 120.400 0.319 0.000 2.144 421 D HA -0.047 4.590 4.640 -0.006 0.000 0.199 421 D C 2.037 178.663 176.300 0.544 0.000 0.984 421 D CA 0.913 55.187 54.000 0.456 0.000 0.834 421 D CB -0.463 40.656 40.800 0.533 0.000 0.955 421 D HN 0.323 nan 8.370 nan 0.000 0.465 422 V N 0.632 120.684 119.914 0.230 0.000 2.295 422 V HA -0.199 3.917 4.120 -0.006 0.000 0.246 422 V C 2.204 178.442 176.094 0.240 0.000 1.049 422 V CA 1.299 63.553 62.300 -0.076 0.000 1.024 422 V CB -0.540 31.055 31.823 -0.380 0.000 0.648 422 V HN 0.388 nan 8.190 nan 0.000 0.447 423 W N 1.264 122.645 121.300 0.135 0.000 2.317 423 W HA -0.304 4.353 4.660 -0.006 0.000 0.318 423 W C 2.525 179.263 176.519 0.365 0.000 1.227 423 W CA 2.790 60.287 57.345 0.253 0.000 1.269 423 W CB -0.547 29.012 29.460 0.165 0.000 1.155 423 W HN 0.303 nan 8.180 nan 0.000 0.484 424 A N -0.075 123.145 122.820 0.668 0.000 1.933 424 A HA -0.245 4.072 4.320 -0.006 0.000 0.218 424 A C 1.892 179.775 177.584 0.497 0.000 1.175 424 A CA 1.634 54.035 52.037 0.607 0.000 0.628 424 A CB -1.567 17.758 19.000 0.542 0.000 0.814 424 A HN 0.383 nan 8.150 nan 0.000 0.444 425 F N 1.238 121.389 119.950 0.335 0.000 2.126 425 F HA -0.071 4.453 4.527 -0.006 0.000 0.299 425 F C 2.280 178.167 175.800 0.144 0.000 1.096 425 F CA 1.518 59.678 58.000 0.267 0.000 1.255 425 F CB -0.649 38.604 39.000 0.422 0.000 0.997 425 F HN 0.208 nan 8.300 nan 0.000 0.479 426 G N -0.375 108.440 108.800 0.025 0.000 2.432 426 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.219 426 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.219 426 G C 1.659 176.545 174.900 -0.023 0.000 1.135 426 G CA 1.176 46.036 45.100 -0.400 0.000 0.767 426 G HN 0.361 nan 8.290 nan 0.000 0.550 427 V N 0.593 120.692 119.914 0.309 0.000 2.407 427 V HA -0.045 4.071 4.120 -0.006 0.000 0.245 427 V C 2.573 178.781 176.094 0.189 0.000 1.041 427 V CA 1.293 63.737 62.300 0.239 0.000 1.040 427 V CB -0.326 31.461 31.823 -0.061 0.000 0.671 427 V HN 0.360 nan 8.190 nan 0.000 0.455 428 L N 0.200 121.532 121.223 0.181 0.000 2.042 428 L HA -0.151 4.185 4.340 -0.006 0.000 0.210 428 L C 2.211 179.028 176.870 -0.088 0.000 1.076 428 L CA 1.819 56.727 54.840 0.114 0.000 0.749 428 L CB -0.825 41.282 42.059 0.080 0.000 0.893 428 L HN 0.205 nan 8.230 nan 0.000 0.432 429 L N -1.831 119.195 121.223 -0.327 0.000 2.034 429 L HA -0.318 4.019 4.340 -0.006 0.000 0.217 429 L C 2.470 179.318 176.870 -0.038 0.000 1.077 429 L CA 2.244 56.923 54.840 -0.268 0.000 0.769 429 L CB -0.863 41.010 42.059 -0.310 0.000 0.890 429 L HN 0.511 nan 8.230 nan 0.000 0.435 430 W N 0.951 122.191 121.300 -0.099 0.000 2.402 430 W HA -0.152 4.504 4.660 -0.006 0.000 0.286 430 W C 2.471 178.966 176.519 -0.039 0.000 1.221 430 W CA 1.369 58.698 57.345 -0.027 0.000 1.257 430 W CB 0.099 29.601 29.460 0.070 0.000 1.120 430 W HN 0.116 nan 8.180 nan 0.000 0.551 431 E N 0.111 120.485 120.200 0.290 0.000 2.047 431 E HA -0.246 4.101 4.350 -0.006 0.000 0.191 431 E C 2.065 178.654 176.600 -0.017 0.000 0.987 431 E CA 1.742 58.258 56.400 0.193 0.000 0.799 431 E CB -0.494 29.369 29.700 0.271 0.000 0.752 431 E HN 0.341 nan 8.360 nan 0.000 0.449 432 I N 1.317 121.842 120.570 -0.074 0.000 2.127 432 I HA -0.289 3.878 4.170 -0.006 0.000 0.241 432 I C 2.529 178.433 176.117 -0.355 0.000 1.075 432 I CA 1.193 62.382 61.300 -0.185 0.000 1.334 432 I CB -0.298 37.588 38.000 -0.189 0.000 1.040 432 I HN 0.075 nan 8.210 nan 0.000 0.405 433 A N 0.092 122.710 122.820 -0.337 0.000 2.067 433 A HA -0.154 4.162 4.320 -0.006 0.000 0.219 433 A C 2.094 179.402 177.584 -0.459 0.000 1.158 433 A CA 1.981 53.776 52.037 -0.403 0.000 0.661 433 A CB -0.870 17.934 19.000 -0.328 0.000 0.801 433 A HN 0.547 nan 8.150 nan 0.000 0.452 434 T N -6.593 107.681 114.554 -0.468 0.000 3.134 434 T HA 0.283 4.630 4.350 -0.006 0.000 0.260 434 T C 0.122 174.784 174.700 -0.065 0.000 1.027 434 T CA -0.123 61.747 62.100 -0.383 0.000 0.913 434 T CB -0.685 67.744 68.868 -0.733 0.000 1.046 434 T HN 0.436 nan 8.240 nan 0.000 0.553 435 Y N 1.451 121.665 120.300 -0.142 0.000 3.168 435 Y HA -0.086 4.461 4.550 -0.006 0.000 0.207 435 Y C 1.378 177.264 175.900 -0.024 0.000 1.280 435 Y CA 0.860 58.918 58.100 -0.070 0.000 1.235 435 Y CB -2.104 36.310 38.460 -0.076 0.000 1.370 435 Y HN 0.753 nan 8.280 nan 0.000 0.537 436 G N -0.408 108.448 108.800 0.092 0.000 2.171 436 G HA2 -0.344 3.613 3.960 -0.006 0.000 0.238 436 G HA3 -0.344 3.613 3.960 -0.006 0.000 0.238 436 G C 0.247 175.246 174.900 0.164 0.000 1.039 436 G CA 0.010 45.198 45.100 0.146 0.000 0.759 436 G HN 0.528 nan 8.290 nan 0.000 0.501 437 M N 0.914 120.593 119.600 0.131 0.000 2.226 437 M HA 0.456 4.933 4.480 -0.006 0.000 0.324 437 M C 0.961 177.484 176.300 0.372 0.000 1.112 437 M CA 0.119 55.540 55.300 0.201 0.000 1.176 437 M CB 0.505 33.169 32.600 0.107 0.000 1.430 437 M HN 0.179 nan 8.290 nan 0.000 0.462 438 S N 3.995 119.891 115.700 0.327 0.000 2.548 438 S HA 0.343 4.810 4.470 -0.006 0.000 0.277 438 S C -2.324 172.408 174.600 0.220 0.000 1.315 438 S CA -1.087 57.288 58.200 0.292 0.000 1.050 438 S CB 0.283 63.615 63.200 0.220 0.000 0.918 438 S HN 0.431 nan 8.310 nan 0.000 0.497 439 P HA 0.173 nan 4.420 nan 0.000 0.272 439 P C -0.832 176.231 177.300 -0.396 0.000 1.223 439 P CA -0.301 62.394 63.100 -0.675 0.000 0.784 439 P CB -0.109 31.103 31.700 -0.814 0.000 0.923 440 Y N -1.396 118.557 120.300 -0.579 0.000 2.980 440 Y HA -0.177 4.369 4.550 -0.006 0.000 0.199 440 Y C -1.701 174.116 175.900 -0.138 0.000 1.319 440 Y CA -0.479 57.444 58.100 -0.296 0.000 0.877 440 Y CB -2.395 35.913 38.460 -0.253 0.000 1.259 440 Y HN 0.364 nan 8.280 nan 0.000 0.437 441 P HA 0.159 nan 4.420 nan 0.000 0.267 441 P C 1.187 178.526 177.300 0.065 0.000 1.205 441 P CA 1.585 64.733 63.100 0.080 0.000 0.765 441 P CB 1.061 32.838 31.700 0.129 0.000 0.828 442 G N 3.007 111.842 108.800 0.058 0.000 2.196 442 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.268 442 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.268 442 G C 0.248 175.158 174.900 0.016 0.000 0.975 442 G CA -0.135 44.988 45.100 0.037 0.000 0.648 442 G HN 0.528 nan 8.290 nan 0.000 0.538 443 I N 2.817 123.395 120.570 0.014 0.000 2.452 443 I HA 0.184 4.351 4.170 -0.006 0.000 0.287 443 I C 0.501 176.597 176.117 -0.034 0.000 1.079 443 I CA -0.626 60.657 61.300 -0.028 0.000 1.387 443 I CB 0.574 38.551 38.000 -0.038 0.000 1.404 443 I HN 0.273 nan 8.210 nan 0.000 0.522 444 D N 7.001 127.377 120.400 -0.039 0.000 2.414 444 D HA -0.008 4.629 4.640 -0.006 0.000 0.242 444 D C 1.137 177.408 176.300 -0.048 0.000 1.129 444 D CA -0.299 53.684 54.000 -0.029 0.000 0.885 444 D CB 1.234 42.022 40.800 -0.019 0.000 1.198 444 D HN 0.432 nan 8.370 nan 0.000 0.437 445 L N 1.696 122.903 121.223 -0.027 0.000 2.103 445 L HA -0.298 4.039 4.340 -0.006 0.000 0.215 445 L C 2.455 179.308 176.870 -0.028 0.000 1.080 445 L CA 2.076 56.900 54.840 -0.026 0.000 0.764 445 L CB -0.706 41.363 42.059 0.016 0.000 0.890 445 L HN 0.553 nan 8.230 nan 0.000 0.435 446 S N -1.648 114.041 115.700 -0.017 0.000 2.562 446 S HA -0.087 4.379 4.470 -0.006 0.000 0.221 446 S C 1.545 176.135 174.600 -0.017 0.000 0.975 446 S CA 0.214 58.408 58.200 -0.010 0.000 0.918 446 S CB 0.024 63.221 63.200 -0.005 0.000 0.772 446 S HN 0.528 nan 8.310 nan 0.000 0.531 447 Q N 0.217 119.992 119.800 -0.042 0.000 2.247 447 Q HA 0.296 4.633 4.340 -0.006 0.000 0.211 447 Q C 1.390 177.342 176.000 -0.080 0.000 0.861 447 Q CA -0.055 55.717 55.803 -0.051 0.000 0.949 447 Q CB 0.406 29.102 28.738 -0.070 0.000 1.115 447 Q HN 0.417 nan 8.270 nan 0.000 0.507 448 V N 0.115 119.964 119.914 -0.108 0.000 2.270 448 V HA -0.284 3.833 4.120 -0.006 0.000 0.245 448 V C 1.797 177.825 176.094 -0.111 0.000 1.043 448 V CA 1.878 64.050 62.300 -0.213 0.000 1.014 448 V CB -0.550 31.063 31.823 -0.350 0.000 0.645 448 V HN 0.416 nan 8.190 nan 0.000 0.447 449 Y N 1.228 121.452 120.300 -0.126 0.000 2.053 449 Y HA -0.352 4.194 4.550 -0.006 0.000 0.277 449 Y C 2.646 178.541 175.900 -0.007 0.000 1.159 449 Y CA 2.484 60.548 58.100 -0.059 0.000 1.125 449 Y CB -0.252 38.168 38.460 -0.067 0.000 0.969 449 Y HN 0.312 nan 8.280 nan 0.000 0.492 450 E N 0.013 120.332 120.200 0.198 0.000 2.114 450 E HA -0.283 4.064 4.350 -0.006 0.000 0.199 450 E C 2.184 178.768 176.600 -0.028 0.000 1.008 450 E CA 1.800 58.252 56.400 0.086 0.000 0.810 450 E CB -0.375 29.354 29.700 0.049 0.000 0.739 450 E HN 0.523 nan 8.360 nan 0.000 0.456 451 L N 0.217 121.411 121.223 -0.047 0.000 2.056 451 L HA -0.186 4.151 4.340 -0.006 0.000 0.207 451 L C 2.319 179.203 176.870 0.023 0.000 1.078 451 L CA 0.784 55.602 54.840 -0.036 0.000 0.749 451 L CB -0.220 41.780 42.059 -0.098 0.000 0.901 451 L HN 0.187 nan 8.230 nan 0.000 0.433 452 L N -0.649 120.570 121.223 -0.007 0.000 2.093 452 L HA -0.212 4.125 4.340 -0.006 0.000 0.208 452 L C 2.503 179.302 176.870 -0.118 0.000 1.085 452 L CA 1.169 56.054 54.840 0.075 0.000 0.755 452 L CB -0.491 41.653 42.059 0.142 0.000 0.904 452 L HN 0.287 nan 8.230 nan 0.000 0.435 453 E N 0.723 120.703 120.200 -0.368 0.000 2.118 453 E HA -0.212 4.134 4.350 -0.006 0.000 0.195 453 E C 1.660 177.976 176.600 -0.474 0.000 0.992 453 E CA 1.140 57.090 56.400 -0.751 0.000 0.804 453 E CB 0.206 29.621 29.700 -0.474 0.000 0.741 453 E HN 0.351 nan 8.360 nan 0.000 0.458 454 K N -0.035 120.232 120.400 -0.222 0.000 2.458 454 K HA -0.015 4.301 4.320 -0.006 0.000 0.194 454 K C -0.124 176.429 176.600 -0.079 0.000 1.024 454 K CA 0.455 56.663 56.287 -0.133 0.000 1.108 454 K CB 0.522 32.984 32.500 -0.064 0.000 0.846 454 K HN 0.121 nan 8.250 nan 0.000 0.518 455 D N -0.551 119.801 120.400 -0.080 0.000 3.124 455 D HA -0.189 4.448 4.640 -0.006 0.000 0.212 455 D C -0.903 175.431 176.300 0.057 0.000 1.092 455 D CA 0.467 54.456 54.000 -0.019 0.000 0.939 455 D CB -1.262 39.511 40.800 -0.045 0.000 1.088 455 D HN 0.290 nan 8.370 nan 0.000 0.432 456 Y N 1.592 121.881 120.300 -0.019 0.000 2.377 456 Y HA 0.391 4.937 4.550 -0.006 0.000 0.330 456 Y C 0.386 176.294 175.900 0.014 0.000 1.108 456 Y CA 0.371 58.472 58.100 0.003 0.000 1.308 456 Y CB 0.472 38.931 38.460 -0.002 0.000 1.216 456 Y HN -0.139 nan 8.280 nan 0.000 0.518 457 R N 5.804 125.897 120.500 -0.678 0.000 2.795 457 R HA 0.367 4.703 4.340 -0.006 0.000 0.275 457 R C -0.785 174.981 176.300 -0.889 0.000 0.981 457 R CA -1.204 54.545 56.100 -0.586 0.000 0.917 457 R CB 1.766 31.950 30.300 -0.195 0.000 1.202 457 R HN 0.861 nan 8.270 nan 0.000 0.469 458 M N 2.464 121.598 119.600 -0.775 0.000 2.252 458 M HA -0.008 4.469 4.480 -0.006 0.000 0.333 458 M C 1.195 177.476 176.300 -0.031 0.000 1.111 458 M CA 0.419 55.389 55.300 -0.550 0.000 1.140 458 M CB 0.392 32.374 32.600 -1.030 0.000 1.538 458 M HN 0.419 nan 8.290 nan 0.000 0.448 459 E N 3.838 124.081 120.200 0.071 0.000 2.392 459 E HA 0.092 4.439 4.350 -0.006 0.000 0.256 459 E C -0.505 176.129 176.600 0.056 0.000 1.145 459 E CA -0.376 56.081 56.400 0.095 0.000 0.929 459 E CB 0.390 30.113 29.700 0.038 0.000 0.998 459 E HN 0.590 nan 8.360 nan 0.000 0.442 460 R N 1.648 121.808 120.500 -0.567 0.000 2.458 460 R HA 0.127 4.464 4.340 -0.006 0.000 0.303 460 R C -1.924 174.184 176.300 -0.320 0.000 1.013 460 R CA -1.096 54.486 56.100 -0.862 0.000 1.026 460 R CB -0.122 29.497 30.300 -1.135 0.000 0.948 460 R HN 0.367 nan 8.270 nan 0.000 0.417 461 P HA -0.075 nan 4.420 nan 0.000 0.271 461 P C -0.953 176.222 177.300 -0.207 0.000 1.233 461 P CA -0.152 62.771 63.100 -0.296 0.000 0.789 461 P CB 0.448 31.845 31.700 -0.505 0.000 0.951 462 E N 0.527 120.633 120.200 -0.157 0.000 2.351 462 E HA 0.220 4.567 4.350 -0.006 0.000 0.266 462 E C 0.895 177.440 176.600 -0.092 0.000 1.031 462 E CA 0.750 57.088 56.400 -0.103 0.000 0.911 462 E CB -0.581 29.078 29.700 -0.070 0.000 0.986 462 E HN 0.747 nan 8.360 nan 0.000 0.446 463 G N 3.299 112.053 108.800 -0.077 0.000 2.157 463 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.248 463 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.248 463 G C 0.152 175.015 174.900 -0.062 0.000 0.979 463 G CA 0.011 45.080 45.100 -0.052 0.000 0.650 463 G HN 0.681 nan 8.290 nan 0.000 0.529 464 C N 2.385 121.629 119.300 -0.094 0.000 2.415 464 C HA 0.698 5.155 4.460 -0.006 0.000 0.369 464 C C -1.328 173.639 174.990 -0.039 0.000 1.279 464 C CA -2.014 56.955 59.018 -0.081 0.000 1.886 464 C CB 0.186 27.854 27.740 -0.119 0.000 2.468 464 C HN 0.348 nan 8.230 nan 0.000 0.553 465 P HA 0.241 nan 4.420 nan 0.000 0.268 465 P C 0.710 178.029 177.300 0.031 0.000 1.205 465 P CA 0.713 63.821 63.100 0.014 0.000 0.771 465 P CB 0.491 32.210 31.700 0.032 0.000 0.858 466 E N 2.212 122.429 120.200 0.029 0.000 2.153 466 E HA -0.179 4.168 4.350 -0.006 0.000 0.194 466 E C 2.081 178.716 176.600 0.057 0.000 0.988 466 E CA 2.166 58.602 56.400 0.061 0.000 0.811 466 E CB -1.400 28.322 29.700 0.037 0.000 0.746 466 E HN 0.502 nan 8.360 nan 0.000 0.466 467 K N 0.302 120.708 120.400 0.009 0.000 2.155 467 K HA 0.234 4.551 4.320 -0.006 0.000 0.203 467 K C 2.493 179.044 176.600 -0.081 0.000 1.052 467 K CA 1.037 57.297 56.287 -0.044 0.000 0.948 467 K CB -0.846 31.620 32.500 -0.056 0.000 0.728 467 K HN 0.329 nan 8.250 nan 0.000 0.448 468 V N -0.281 119.620 119.914 -0.021 0.000 2.358 468 V HA -0.202 3.915 4.120 -0.006 0.000 0.246 468 V C 2.374 178.467 176.094 -0.003 0.000 1.047 468 V CA 1.752 64.054 62.300 0.004 0.000 1.035 468 V CB -0.567 31.332 31.823 0.127 0.000 0.658 468 V HN 0.699 nan 8.190 nan 0.000 0.452 469 Y N 1.853 122.093 120.300 -0.100 0.000 2.242 469 Y HA -0.140 4.407 4.550 -0.006 0.000 0.291 469 Y C 2.511 178.312 175.900 -0.165 0.000 1.137 469 Y CA 1.797 59.824 58.100 -0.123 0.000 1.181 469 Y CB -0.646 37.773 38.460 -0.068 0.000 0.989 469 Y HN 0.369 nan 8.280 nan 0.000 0.527 470 E N 0.272 120.357 120.200 -0.191 0.000 2.077 470 E HA -0.175 4.171 4.350 -0.006 0.000 0.193 470 E C 1.995 178.409 176.600 -0.309 0.000 0.989 470 E CA 1.462 57.706 56.400 -0.260 0.000 0.800 470 E CB -1.107 28.514 29.700 -0.131 0.000 0.746 470 E HN 0.395 nan 8.360 nan 0.000 0.452 471 L N -0.080 120.977 121.223 -0.276 0.000 2.012 471 L HA -0.066 4.270 4.340 -0.006 0.000 0.210 471 L C 2.704 179.344 176.870 -0.383 0.000 1.073 471 L CA 2.203 56.871 54.840 -0.286 0.000 0.748 471 L CB -0.582 41.302 42.059 -0.291 0.000 0.891 471 L HN 0.434 nan 8.230 nan 0.000 0.431 472 M N -1.586 117.709 119.600 -0.509 0.000 2.073 472 M HA -0.258 4.219 4.480 -0.006 0.000 0.258 472 M C 2.281 177.843 176.300 -1.230 0.000 1.070 472 M CA 1.560 56.282 55.300 -0.964 0.000 1.103 472 M CB -0.339 31.666 32.600 -0.991 0.000 1.321 472 M HN 0.146 nan 8.290 nan 0.000 0.405 473 R N -0.068 119.889 120.500 -0.905 0.000 2.139 473 R HA -0.116 4.221 4.340 -0.006 0.000 0.243 473 R C 2.085 178.176 176.300 -0.347 0.000 1.145 473 R CA 1.696 57.456 56.100 -0.566 0.000 0.976 473 R CB -1.121 28.862 30.300 -0.528 0.000 0.866 473 R HN 0.472 nan 8.270 nan 0.000 0.449 474 A N 0.067 122.685 122.820 -0.337 0.000 1.897 474 A HA -0.119 4.198 4.320 -0.006 0.000 0.215 474 A C 2.565 180.029 177.584 -0.200 0.000 1.181 474 A CA 1.237 53.147 52.037 -0.211 0.000 0.620 474 A CB -0.714 18.174 19.000 -0.187 0.000 0.821 474 A HN 0.400 nan 8.150 nan 0.000 0.443 475 C N -1.985 117.118 119.300 -0.329 0.000 2.411 475 C HA -0.138 4.319 4.460 -0.006 0.000 0.279 475 C C 1.675 176.535 174.990 -0.217 0.000 1.288 475 C CA 0.059 58.908 59.018 -0.281 0.000 1.764 475 C CB -1.558 25.965 27.740 -0.362 0.000 1.974 475 C HN 0.811 nan 8.230 nan 0.000 0.498 476 W N 0.569 121.578 121.300 -0.485 0.000 3.400 476 W HA 0.275 4.931 4.660 -0.005 0.000 0.347 476 W C 0.712 177.144 176.519 -0.146 0.000 1.218 476 W CA -0.484 56.335 57.345 -0.876 0.000 1.837 476 W CB -1.250 27.610 29.460 -1.000 0.000 1.067 476 W HN 0.371 nan 8.180 nan 0.000 0.701 477 Q N 0.451 120.377 119.800 0.210 0.000 2.286 477 Q HA -0.141 4.196 4.340 -0.006 0.000 0.290 477 Q C 1.488 177.761 176.000 0.455 0.000 1.049 477 Q CA 0.235 56.200 55.803 0.270 0.000 0.923 477 Q CB 0.522 29.347 28.738 0.145 0.000 1.183 477 Q HN 0.385 nan 8.270 nan 0.000 0.383 478 W N 4.590 126.032 121.300 0.237 0.000 2.304 478 W HA -0.233 4.424 4.660 -0.005 0.000 0.315 478 W C 0.336 176.920 176.519 0.109 0.000 1.233 478 W CA 1.223 58.669 57.345 0.170 0.000 1.261 478 W CB 0.268 29.773 29.460 0.074 0.000 1.150 478 W HN 0.643 nan 8.180 nan 0.000 0.494 479 N N 0.484 119.283 118.700 0.166 0.000 2.422 479 N HA 0.035 4.771 4.740 -0.006 0.000 0.264 479 N C -1.777 173.737 175.510 0.006 0.000 1.063 479 N CA -1.227 51.840 53.050 0.028 0.000 0.959 479 N CB 1.754 40.302 38.487 0.101 0.000 1.087 479 N HN -0.243 nan 8.380 nan 0.000 0.483 480 P HA -0.204 nan 4.420 nan 0.000 0.216 480 P C 1.329 178.622 177.300 -0.012 0.000 1.153 480 P CA 1.353 64.433 63.100 -0.033 0.000 0.858 480 P CB 0.039 31.697 31.700 -0.071 0.000 0.789 481 S N -1.346 114.346 115.700 -0.013 0.000 2.474 481 S HA -0.118 4.349 4.470 -0.006 0.000 0.235 481 S C 1.409 176.007 174.600 -0.003 0.000 0.997 481 S CA 1.025 59.219 58.200 -0.011 0.000 0.949 481 S CB -1.086 62.108 63.200 -0.010 0.000 0.766 481 S HN 0.067 nan 8.310 nan 0.000 0.517 482 D N 1.292 121.702 120.400 0.015 0.000 2.349 482 D HA 0.124 4.761 4.640 -0.006 0.000 0.224 482 D C 0.462 176.763 176.300 0.001 0.000 1.029 482 D CA 0.261 54.271 54.000 0.018 0.000 0.879 482 D CB 0.001 40.828 40.800 0.045 0.000 0.906 482 D HN 0.510 nan 8.370 nan 0.000 0.528 483 R N 1.503 122.000 120.500 -0.006 0.000 2.410 483 R HA 0.275 4.612 4.340 -0.006 0.000 0.288 483 R C -2.172 174.078 176.300 -0.083 0.000 1.051 483 R CA -1.461 54.617 56.100 -0.036 0.000 1.021 483 R CB 0.784 31.076 30.300 -0.014 0.000 1.032 483 R HN -0.032 nan 8.270 nan 0.000 0.481 484 P HA -0.017 nan 4.420 nan 0.000 0.273 484 P C -0.551 176.633 177.300 -0.193 0.000 1.250 484 P CA -0.340 62.682 63.100 -0.129 0.000 0.793 484 P CB 0.590 32.209 31.700 -0.134 0.000 1.011 485 S N -0.844 114.764 115.700 -0.154 0.000 2.672 485 S HA 0.323 4.790 4.470 -0.006 0.000 0.276 485 S C 0.892 175.385 174.600 -0.179 0.000 1.207 485 S CA -0.388 57.716 58.200 -0.161 0.000 1.002 485 S CB 0.081 63.255 63.200 -0.045 0.000 0.998 485 S HN 0.183 nan 8.310 nan 0.000 0.542 486 F N 0.903 120.817 119.950 -0.059 0.000 2.234 486 F HA 0.086 4.610 4.527 -0.004 0.000 0.299 486 F C 2.764 178.552 175.800 -0.019 0.000 1.087 486 F CA 1.008 58.948 58.000 -0.100 0.000 1.340 486 F CB -1.203 37.712 39.000 -0.140 0.000 1.031 486 F HN 0.794 nan 8.300 nan 0.000 0.500 487 A N 0.370 123.295 122.820 0.174 0.000 1.869 487 A HA -0.286 4.030 4.320 -0.006 0.000 0.218 487 A C 2.194 179.850 177.584 0.121 0.000 1.203 487 A CA 2.231 54.353 52.037 0.141 0.000 0.638 487 A CB -1.003 18.051 19.000 0.090 0.000 0.831 487 A HN 0.440 nan 8.150 nan 0.000 0.450 488 E N -0.647 119.585 120.200 0.053 0.000 2.049 488 E HA -0.220 4.127 4.350 -0.006 0.000 0.198 488 E C 1.982 178.589 176.600 0.011 0.000 1.007 488 E CA 1.553 57.960 56.400 0.011 0.000 0.809 488 E CB -0.377 29.303 29.700 -0.033 0.000 0.749 488 E HN 0.715 nan 8.360 nan 0.000 0.450 489 I N 0.355 120.940 120.570 0.025 0.000 2.179 489 I HA -0.271 3.895 4.170 -0.006 0.000 0.242 489 I C 2.583 178.813 176.117 0.189 0.000 1.088 489 I CA 1.344 62.674 61.300 0.049 0.000 1.357 489 I CB -0.292 37.741 38.000 0.054 0.000 1.051 489 I HN 0.143 nan 8.210 nan 0.000 0.409 490 H N 0.484 119.642 119.070 0.147 0.000 2.352 490 H HA -0.216 4.336 4.556 -0.006 0.000 0.299 490 H C 2.345 177.768 175.328 0.159 0.000 1.097 490 H CA 2.227 58.384 56.048 0.181 0.000 1.311 490 H CB -0.255 29.577 29.762 0.117 0.000 1.377 490 H HN 0.146 nan 8.280 nan 0.000 0.504 491 Q N -0.235 119.570 119.800 0.008 0.000 2.050 491 Q HA -0.110 4.227 4.340 -0.006 0.000 0.202 491 Q C 2.699 178.658 176.000 -0.068 0.000 0.980 491 Q CA 1.610 57.378 55.803 -0.059 0.000 0.840 491 Q CB -1.098 27.642 28.738 0.003 0.000 0.898 491 Q HN 0.745 nan 8.270 nan 0.000 0.424 492 A N -0.591 122.181 122.820 -0.080 0.000 1.917 492 A HA -0.124 4.193 4.320 -0.006 0.000 0.219 492 A C 1.909 179.399 177.584 -0.157 0.000 1.182 492 A CA 1.920 53.865 52.037 -0.153 0.000 0.633 492 A CB -0.834 18.013 19.000 -0.255 0.000 0.819 492 A HN 0.619 nan 8.150 nan 0.000 0.448 493 F N -0.219 119.724 119.950 -0.013 0.000 2.206 493 F HA -0.048 4.475 4.527 -0.006 0.000 0.298 493 F C 2.770 178.571 175.800 0.003 0.000 1.090 493 F CA 1.280 59.290 58.000 0.017 0.000 1.323 493 F CB -0.806 38.232 39.000 0.062 0.000 1.028 493 F HN 0.231 nan 8.300 nan 0.000 0.492 494 E N -0.460 119.762 120.200 0.037 0.000 2.051 494 E HA -0.172 4.175 4.350 -0.006 0.000 0.192 494 E C 2.306 178.966 176.600 0.100 0.000 0.991 494 E CA 1.696 58.106 56.400 0.016 0.000 0.799 494 E CB -0.850 28.735 29.700 -0.192 0.000 0.748 494 E HN 0.475 nan 8.360 nan 0.000 0.449 495 T N 0.755 115.334 114.554 0.041 0.000 2.580 495 T HA -0.229 4.117 4.350 -0.006 0.000 0.265 495 T C 2.034 176.778 174.700 0.073 0.000 1.063 495 T CA 2.092 64.214 62.100 0.037 0.000 1.170 495 T CB -0.476 68.391 68.868 -0.000 0.000 0.863 495 T HN 0.281 nan 8.240 nan 0.000 0.418 496 M N 0.108 119.763 119.600 0.091 0.000 2.108 496 M HA -0.099 4.378 4.480 -0.006 0.000 0.257 496 M C 0.896 177.314 176.300 0.197 0.000 1.071 496 M CA 1.050 56.424 55.300 0.124 0.000 1.093 496 M CB -0.592 32.094 32.600 0.142 0.000 1.345 496 M HN 0.146 nan 8.290 nan 0.000 0.403 497 F N 2.721 122.723 119.950 0.086 0.000 2.531 497 F HA 0.053 4.576 4.527 -0.007 0.000 0.340 497 F C 0.305 176.129 175.800 0.040 0.000 1.247 497 F CA 0.538 58.587 58.000 0.082 0.000 1.027 497 F CB -0.542 38.528 39.000 0.118 0.000 1.241 497 F HN 0.149 nan 8.300 nan 0.000 0.622 498 Q N 0.000 119.669 119.800 -0.219 0.000 2.315 498 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 498 Q CA 0.000 55.679 55.803 -0.206 0.000 1.022 498 Q CB 0.000 28.694 28.738 -0.073 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481