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 2hz4_1_B DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLXXXX XGEVYEGVWK KYSLTVAVKT LKEDTMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT YTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQ 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 0.000 176.318 176.300 0.030 0.000 2.045 233 D CA 0.000 54.035 54.000 0.058 0.000 0.868 233 D CB 0.000 40.853 40.800 0.089 0.000 0.688 234 K N -0.412 119.954 120.400 -0.057 0.000 2.049 234 K HA -0.166 4.154 4.320 0.000 0.000 0.219 234 K C 1.554 178.002 176.600 -0.253 0.000 1.056 234 K CA 2.693 58.830 56.287 -0.250 0.000 0.946 234 K CB -0.423 31.763 32.500 -0.523 0.000 0.723 234 K HN 0.450 nan 8.250 nan 0.000 0.453 235 W N 1.503 122.837 121.300 0.056 0.000 2.453 235 W HA 0.002 4.662 4.660 0.000 0.000 0.289 235 W C 0.662 177.230 176.519 0.081 0.000 1.215 235 W CA -0.136 57.249 57.345 0.066 0.000 1.297 235 W CB 0.033 29.516 29.460 0.038 0.000 1.113 235 W HN -0.052 nan 8.180 nan 0.000 0.551 236 E N 1.246 121.605 120.200 0.266 0.000 2.415 236 E HA 0.215 4.565 4.350 0.000 0.000 0.262 236 E C 0.017 176.717 176.600 0.166 0.000 1.038 236 E CA 0.548 57.062 56.400 0.191 0.000 0.921 236 E CB 0.603 30.389 29.700 0.143 0.000 0.950 236 E HN 0.171 nan 8.360 nan 0.000 0.438 237 M N -0.775 118.909 119.600 0.141 0.000 2.732 237 M HA 0.363 4.843 4.480 0.000 0.000 0.272 237 M C -0.777 175.576 176.300 0.088 0.000 1.203 237 M CA -1.148 54.232 55.300 0.135 0.000 0.841 237 M CB 1.580 34.268 32.600 0.146 0.000 1.685 237 M HN -0.013 nan 8.290 nan 0.000 0.492 238 E N 1.341 121.598 120.200 0.095 0.000 2.290 238 E HA 0.242 4.592 4.350 0.000 0.000 0.277 238 E C 0.736 177.360 176.600 0.040 0.000 1.035 238 E CA 0.169 56.611 56.400 0.069 0.000 0.873 238 E CB 1.113 30.860 29.700 0.078 0.000 1.029 238 E HN 0.723 nan 8.360 nan 0.000 0.419 239 R N 2.801 123.334 120.500 0.055 0.000 2.091 239 R HA -0.176 4.164 4.340 0.000 0.000 0.238 239 R C 1.269 177.614 176.300 0.074 0.000 1.136 239 R CA 2.149 58.308 56.100 0.099 0.000 0.959 239 R CB -0.368 29.962 30.300 0.049 0.000 0.856 239 R HN 0.680 nan 8.270 nan 0.000 0.437 240 T N 1.240 115.820 114.554 0.043 0.000 2.653 240 T HA -0.217 4.133 4.350 0.000 0.000 0.267 240 T C 1.100 175.820 174.700 0.033 0.000 1.037 240 T CA 2.087 64.207 62.100 0.034 0.000 1.159 240 T CB -0.643 68.245 68.868 0.032 0.000 0.859 240 T HN 0.426 nan 8.240 nan 0.000 0.449 241 D N 0.824 121.247 120.400 0.037 0.000 2.203 241 D HA -0.058 4.582 4.640 0.000 0.000 0.199 241 D C 0.527 176.847 176.300 0.034 0.000 0.997 241 D CA 0.854 54.897 54.000 0.072 0.000 0.863 241 D CB -0.485 40.395 40.800 0.133 0.000 0.928 241 D HN 0.455 nan 8.370 nan 0.000 0.458 242 I N 0.914 121.445 120.570 -0.064 0.000 2.301 242 I HA 0.101 4.271 4.170 0.000 0.000 0.292 242 I C 0.292 176.384 176.117 -0.042 0.000 1.046 242 I CA -0.275 60.971 61.300 -0.089 0.000 1.282 242 I CB 1.354 39.219 38.000 -0.225 0.000 1.409 242 I HN -0.294 nan 8.210 nan 0.000 0.484 243 T N 7.502 122.044 114.554 -0.019 0.000 2.919 243 T HA 0.343 4.693 4.350 0.000 0.000 0.302 243 T C 0.173 174.837 174.700 -0.060 0.000 1.031 243 T CA -0.200 61.885 62.100 -0.025 0.000 1.127 243 T CB 0.479 69.343 68.868 -0.007 0.000 0.952 243 T HN 0.369 nan 8.240 nan 0.000 0.540 244 M N 3.248 122.808 119.600 -0.067 0.000 2.268 244 M HA 0.351 4.831 4.480 0.000 0.000 0.344 244 M C 0.601 176.873 176.300 -0.048 0.000 1.106 244 M CA -0.612 54.633 55.300 -0.091 0.000 1.010 244 M CB 2.142 34.657 32.600 -0.142 0.000 1.649 244 M HN 0.629 nan 8.290 nan 0.000 0.443 245 K N 1.746 122.124 120.400 -0.037 0.000 2.312 245 K HA 0.220 4.540 4.320 0.000 0.000 0.223 245 K C 0.313 177.000 176.600 0.144 0.000 1.043 245 K CA 0.381 56.682 56.287 0.024 0.000 0.981 245 K CB 0.295 32.776 32.500 -0.033 0.000 1.142 245 K HN 0.740 nan 8.250 nan 0.000 0.463 246 H N 0.297 119.444 119.070 0.127 0.000 2.996 246 H HA 0.348 4.904 4.556 0.000 0.000 0.368 246 H C -1.458 173.956 175.328 0.144 0.000 1.185 246 H CA -0.957 55.191 56.048 0.166 0.000 1.160 246 H CB 1.585 31.387 29.762 0.067 0.000 1.820 246 H HN -0.006 nan 8.280 nan 0.000 0.547 247 K N 1.873 122.372 120.400 0.165 0.000 2.469 247 K HA 0.224 4.544 4.320 0.000 0.000 0.274 247 K C -0.504 176.050 176.600 -0.078 0.000 0.983 247 K CA -0.162 55.940 56.287 -0.309 0.000 0.974 247 K CB 0.573 32.896 32.500 -0.294 0.000 0.913 247 K HN 0.481 nan 8.250 nan 0.000 0.493 255 E N 0.079 120.354 120.200 0.125 0.000 2.343 255 E HA 0.541 4.891 4.350 0.000 0.000 0.269 255 E C -0.206 176.432 176.600 0.064 0.000 1.047 255 E CA -0.525 55.912 56.400 0.061 0.000 0.874 255 E CB 2.473 32.253 29.700 0.134 0.000 1.033 255 E HN 0.078 nan 8.360 nan 0.000 0.409 256 V N 2.967 122.804 119.914 -0.127 0.000 2.604 256 V HA 0.371 4.491 4.120 0.000 0.000 0.305 256 V C -1.106 174.779 176.094 -0.348 0.000 1.043 256 V CA -0.850 61.397 62.300 -0.089 0.000 0.888 256 V CB 0.679 32.478 31.823 -0.039 0.000 0.995 256 V HN 0.574 nan 8.190 nan 0.000 0.429 257 Y N 1.096 121.381 120.300 -0.025 0.000 2.536 257 Y HA 0.474 5.024 4.550 -0.000 0.000 0.347 257 Y C 0.261 176.067 175.900 -0.157 0.000 1.000 257 Y CA -0.810 57.240 58.100 -0.083 0.000 1.051 257 Y CB 1.888 40.301 38.460 -0.077 0.000 1.259 257 Y HN 0.686 nan 8.280 nan 0.000 0.468 258 E N 1.093 121.203 120.200 -0.150 0.000 2.289 258 E HA 0.540 4.890 4.350 0.000 0.000 0.278 258 E C -0.387 176.076 176.600 -0.230 0.000 1.032 258 E CA -0.214 55.979 56.400 -0.346 0.000 0.854 258 E CB 0.651 29.885 29.700 -0.775 0.000 1.046 258 E HN 0.844 nan 8.360 nan 0.000 0.409 259 G N 1.731 110.403 108.800 -0.213 0.000 2.730 259 G HA2 0.541 4.501 3.960 0.000 0.000 0.289 259 G HA3 0.541 4.501 3.960 0.000 0.000 0.289 259 G C -1.389 173.441 174.900 -0.117 0.000 1.341 259 G CA -0.598 44.412 45.100 -0.151 0.000 0.932 259 G HN 0.427 nan 8.290 nan 0.000 0.481 260 V N 0.339 120.222 119.914 -0.050 0.000 2.443 260 V HA 0.290 4.410 4.120 0.000 0.000 0.293 260 V C -0.977 175.196 176.094 0.132 0.000 1.021 260 V CA -0.830 61.488 62.300 0.031 0.000 0.848 260 V CB 1.817 33.651 31.823 0.018 0.000 0.998 260 V HN 0.727 nan 8.190 nan 0.000 0.424 261 W N 5.673 126.987 121.300 0.023 0.000 1.828 261 W HA 0.297 4.957 4.660 0.000 0.000 0.470 261 W C 1.284 177.840 176.519 0.061 0.000 0.786 261 W CA -1.137 56.255 57.345 0.077 0.000 1.816 261 W CB -0.249 29.314 29.460 0.171 0.000 1.798 261 W HN 0.739 nan 8.180 nan 0.000 0.252 262 K N 1.790 122.361 120.400 0.286 0.000 2.090 262 K HA -0.367 3.953 4.320 0.000 0.000 0.218 262 K C 1.952 178.587 176.600 0.058 0.000 1.055 262 K CA 2.548 58.917 56.287 0.137 0.000 0.941 262 K CB -0.143 32.415 32.500 0.097 0.000 0.722 262 K HN 0.249 nan 8.250 nan 0.000 0.458 263 K N 0.350 120.771 120.400 0.035 0.000 2.074 263 K HA -0.204 4.116 4.320 0.000 0.000 0.209 263 K C 1.222 177.501 176.600 -0.535 0.000 1.048 263 K CA 1.831 57.928 56.287 -0.316 0.000 0.926 263 K CB -0.081 32.118 32.500 -0.501 0.000 0.713 263 K HN 0.223 nan 8.250 nan 0.000 0.444 264 Y N -0.070 120.106 120.300 -0.206 0.000 2.555 264 Y HA 0.267 4.817 4.550 -0.000 0.000 0.259 264 Y C 0.435 176.276 175.900 -0.099 0.000 1.179 264 Y CA 0.062 58.023 58.100 -0.231 0.000 1.230 264 Y CB 0.604 38.786 38.460 -0.462 0.000 1.146 264 Y HN 0.024 nan 8.280 nan 0.000 0.526 265 S N 1.053 116.790 115.700 0.063 0.000 3.631 265 S HA -0.204 4.266 4.470 0.000 0.000 0.366 265 S C -0.594 174.055 174.600 0.082 0.000 0.993 265 S CA 0.312 58.548 58.200 0.061 0.000 1.167 265 S CB -1.330 61.890 63.200 0.034 0.000 0.909 265 S HN 0.422 nan 8.310 nan 0.000 0.478 266 L N 1.728 123.027 121.223 0.125 0.000 2.431 266 L HA 0.729 5.069 4.340 0.000 0.000 0.266 266 L C -0.097 176.858 176.870 0.142 0.000 0.978 266 L CA -0.023 54.899 54.840 0.136 0.000 0.822 266 L CB 2.138 44.290 42.059 0.156 0.000 1.310 266 L HN 0.172 nan 8.230 nan 0.000 0.409 267 T N 4.517 119.128 114.554 0.094 0.000 2.771 267 T HA 0.669 5.019 4.350 0.000 0.000 0.291 267 T C -0.316 174.432 174.700 0.079 0.000 0.954 267 T CA -0.268 61.831 62.100 -0.002 0.000 1.045 267 T CB 0.960 69.747 68.868 -0.136 0.000 0.917 267 T HN 0.636 nan 8.240 nan 0.000 0.484 268 V N -0.094 119.831 119.914 0.017 0.000 3.040 268 V HA 0.997 5.117 4.120 0.000 0.000 0.312 268 V C -0.371 175.747 176.094 0.041 0.000 1.115 268 V CA -1.698 60.668 62.300 0.109 0.000 0.998 268 V CB 1.625 33.521 31.823 0.122 0.000 1.042 268 V HN 0.980 nan 8.190 nan 0.000 0.433 269 A N 1.954 124.859 122.820 0.143 0.000 2.290 269 A HA 0.817 5.137 4.320 0.000 0.000 0.310 269 A C -0.493 177.109 177.584 0.031 0.000 1.202 269 A CA -0.591 51.513 52.037 0.112 0.000 0.837 269 A CB 1.116 20.223 19.000 0.178 0.000 1.139 269 A HN 1.376 nan 8.150 nan 0.000 0.509 270 V N 3.441 123.353 119.914 -0.003 0.000 2.376 270 V HA 0.298 4.418 4.120 0.000 0.000 0.287 270 V C 0.116 176.249 176.094 0.065 0.000 1.015 270 V CA -0.619 61.646 62.300 -0.057 0.000 0.834 270 V CB 1.192 32.863 31.823 -0.253 0.000 1.001 270 V HN 0.946 nan 8.190 nan 0.000 0.428 271 K N 3.013 123.487 120.400 0.123 0.000 2.234 271 K HA 0.604 4.924 4.320 0.000 0.000 0.282 271 K C -0.169 176.708 176.600 0.463 0.000 1.039 271 K CA 0.012 56.438 56.287 0.232 0.000 0.928 271 K CB 1.345 33.936 32.500 0.151 0.000 1.039 271 K HN 0.728 nan 8.250 nan 0.000 0.470 272 T N 3.029 117.855 114.554 0.454 0.000 2.858 272 T HA 0.571 4.921 4.350 0.000 0.000 0.285 272 T C -1.871 172.930 174.700 0.169 0.000 1.052 272 T CA -0.765 61.577 62.100 0.402 0.000 1.009 272 T CB 0.829 69.935 68.868 0.397 0.000 1.241 272 T HN 0.397 nan 8.240 nan 0.000 0.542 273 L N 2.109 123.287 121.223 -0.074 0.000 2.385 273 L HA 0.577 4.917 4.340 0.000 0.000 0.273 273 L C -0.660 176.144 176.870 -0.111 0.000 0.990 273 L CA -0.556 54.163 54.840 -0.201 0.000 0.821 273 L CB 1.619 43.368 42.059 -0.516 0.000 1.279 273 L HN 0.605 nan 8.230 nan 0.000 0.412 274 K N 3.491 123.859 120.400 -0.054 0.000 2.484 274 K HA 0.068 4.388 4.320 0.000 0.000 0.280 274 K C -0.228 176.324 176.600 -0.081 0.000 1.013 274 K CA -0.117 56.148 56.287 -0.036 0.000 1.029 274 K CB 0.240 32.733 32.500 -0.012 0.000 0.902 274 K HN 0.350 nan 8.250 nan 0.000 0.481 275 E N 4.349 124.501 120.200 -0.081 0.000 2.188 275 E HA -0.126 4.224 4.350 0.000 0.000 0.243 275 E C -0.774 175.756 176.600 -0.118 0.000 1.269 275 E CA 0.621 56.952 56.400 -0.116 0.000 0.979 275 E CB -0.830 28.813 29.700 -0.094 0.000 1.076 275 E HN 0.490 nan 8.360 nan 0.000 0.452 276 D N 1.046 121.351 120.400 -0.158 0.000 2.778 276 D HA -0.122 4.518 4.640 0.000 0.000 0.246 276 D C -0.217 176.037 176.300 -0.077 0.000 1.107 276 D CA 0.868 54.785 54.000 -0.139 0.000 0.732 276 D CB -1.607 39.110 40.800 -0.139 0.000 1.055 276 D HN 0.279 nan 8.370 nan 0.000 0.429 277 T N -0.116 114.400 114.554 -0.063 0.000 2.888 277 T HA 0.461 4.811 4.350 0.000 0.000 0.283 277 T C 2.062 176.756 174.700 -0.011 0.000 1.013 277 T CA -0.382 61.698 62.100 -0.033 0.000 0.938 277 T CB 0.755 69.606 68.868 -0.029 0.000 1.298 277 T HN 0.327 nan 8.240 nan 0.000 0.580 278 M N -0.322 119.277 119.600 -0.002 0.000 2.630 278 M HA 0.185 4.665 4.480 0.000 0.000 0.254 278 M C 0.779 177.094 176.300 0.026 0.000 1.092 278 M CA 1.416 56.722 55.300 0.010 0.000 1.087 278 M CB -0.649 31.952 32.600 0.001 0.000 1.453 278 M HN 0.414 nan 8.290 nan 0.000 0.509 279 E N 1.182 121.400 120.200 0.030 0.000 2.335 279 E HA 0.034 4.384 4.350 0.000 0.000 0.191 279 E C 1.337 177.997 176.600 0.101 0.000 1.150 279 E CA -0.320 56.115 56.400 0.059 0.000 1.001 279 E CB -0.059 29.677 29.700 0.059 0.000 1.127 279 E HN 0.452 nan 8.360 nan 0.000 0.462 280 V N 0.668 120.638 119.914 0.093 0.000 2.341 280 V HA -0.160 3.960 4.120 0.000 0.000 0.240 280 V C 2.093 178.259 176.094 0.119 0.000 1.035 280 V CA 1.043 63.420 62.300 0.128 0.000 1.033 280 V CB -0.226 31.686 31.823 0.147 0.000 0.678 280 V HN 0.238 nan 8.190 nan 0.000 0.464 281 E N 0.284 120.529 120.200 0.075 0.000 2.171 281 E HA -0.237 4.113 4.350 0.000 0.000 0.197 281 E C 2.215 178.854 176.600 0.065 0.000 0.997 281 E CA 1.138 57.568 56.400 0.051 0.000 0.810 281 E CB -0.208 29.515 29.700 0.038 0.000 0.738 281 E HN 0.559 nan 8.360 nan 0.000 0.467 282 E N 0.119 120.374 120.200 0.091 0.000 2.077 282 E HA -0.147 4.203 4.350 0.000 0.000 0.193 282 E C 1.930 178.598 176.600 0.112 0.000 0.989 282 E CA 0.444 56.899 56.400 0.090 0.000 0.800 282 E CB -0.460 29.297 29.700 0.094 0.000 0.746 282 E HN 0.228 nan 8.360 nan 0.000 0.452 283 F N 1.030 120.980 119.950 0.001 0.000 2.091 283 F HA -0.234 4.293 4.527 0.000 0.000 0.299 283 F C 2.199 177.969 175.800 -0.050 0.000 1.103 283 F CA 1.091 59.090 58.000 -0.002 0.000 1.228 283 F CB -0.218 38.805 39.000 0.038 0.000 0.984 283 F HN -0.012 nan 8.300 nan 0.000 0.477 284 L N 0.136 121.419 121.223 0.100 0.000 2.131 284 L HA -0.226 4.114 4.340 0.000 0.000 0.210 284 L C 2.240 179.075 176.870 -0.058 0.000 1.092 284 L CA 1.641 56.465 54.840 -0.027 0.000 0.759 284 L CB -0.873 41.157 42.059 -0.050 0.000 0.903 284 L HN 0.028 nan 8.230 nan 0.000 0.435 285 K N -0.483 119.896 120.400 -0.035 0.000 1.985 285 K HA -0.245 4.075 4.320 0.000 0.000 0.210 285 K C 2.063 178.613 176.600 -0.082 0.000 1.047 285 K CA 1.689 57.951 56.287 -0.042 0.000 0.932 285 K CB -0.285 32.203 32.500 -0.021 0.000 0.716 285 K HN 0.335 nan 8.250 nan 0.000 0.439 286 E N 0.829 120.963 120.200 -0.111 0.000 2.065 286 E HA -0.275 4.075 4.350 0.000 0.000 0.201 286 E C 1.987 178.451 176.600 -0.226 0.000 1.016 286 E CA 1.544 57.849 56.400 -0.159 0.000 0.818 286 E CB -0.121 29.449 29.700 -0.216 0.000 0.749 286 E HN 0.335 nan 8.360 nan 0.000 0.453 287 A N 1.075 123.732 122.820 -0.273 0.000 1.883 287 A HA -0.147 4.173 4.320 0.000 0.000 0.217 287 A C 2.439 179.852 177.584 -0.286 0.000 1.186 287 A CA 2.177 54.042 52.037 -0.287 0.000 0.624 287 A CB -0.972 17.887 19.000 -0.235 0.000 0.822 287 A HN 0.466 nan 8.150 nan 0.000 0.444 288 A N -0.603 122.096 122.820 -0.201 0.000 1.908 288 A HA -0.043 4.277 4.320 0.000 0.000 0.218 288 A C 2.240 179.717 177.584 -0.178 0.000 1.181 288 A CA 1.887 53.824 52.037 -0.166 0.000 0.627 288 A CB -1.035 17.917 19.000 -0.081 0.000 0.818 288 A HN 0.430 nan 8.150 nan 0.000 0.445 289 V N 0.153 119.969 119.914 -0.163 0.000 2.332 289 V HA -0.324 3.796 4.120 0.000 0.000 0.248 289 V C 2.626 178.470 176.094 -0.416 0.000 1.055 289 V CA 2.206 64.391 62.300 -0.192 0.000 1.038 289 V CB -0.666 31.068 31.823 -0.148 0.000 0.651 289 V HN 0.573 nan 8.190 nan 0.000 0.450 290 M N -0.853 118.473 119.600 -0.457 0.000 2.394 290 M HA -0.130 4.350 4.480 0.000 0.000 0.264 290 M C 2.114 178.066 176.300 -0.580 0.000 1.073 290 M CA 1.448 56.420 55.300 -0.545 0.000 1.111 290 M CB -0.546 31.784 32.600 -0.451 0.000 1.401 290 M HN 0.337 nan 8.290 nan 0.000 0.448 291 K N 0.163 120.192 120.400 -0.617 0.000 2.103 291 K HA -0.079 4.241 4.320 0.000 0.000 0.204 291 K C 1.557 178.030 176.600 -0.211 0.000 1.052 291 K CA 0.734 56.606 56.287 -0.692 0.000 0.945 291 K CB 0.060 32.180 32.500 -0.634 0.000 0.722 291 K HN 0.178 nan 8.250 nan 0.000 0.443 292 E N 0.938 121.035 120.200 -0.172 0.000 2.502 292 E HA 0.045 4.395 4.350 0.000 0.000 0.194 292 E C 0.447 176.994 176.600 -0.087 0.000 1.062 292 E CA 0.321 56.691 56.400 -0.050 0.000 0.867 292 E CB 0.008 29.733 29.700 0.041 0.000 0.888 292 E HN 0.448 nan 8.360 nan 0.000 0.510 293 I N -2.525 117.931 120.570 -0.190 0.000 2.582 293 I HA 0.563 4.733 4.170 0.000 0.000 0.292 293 I C -0.753 175.299 176.117 -0.109 0.000 1.066 293 I CA -1.093 60.123 61.300 -0.140 0.000 1.053 293 I CB 2.283 40.046 38.000 -0.395 0.000 1.241 293 I HN -0.307 nan 8.210 nan 0.000 0.421 294 K N 5.108 125.478 120.400 -0.051 0.000 2.651 294 K HA 0.421 4.741 4.320 0.000 0.000 0.259 294 K C -1.946 174.426 176.600 -0.380 0.000 1.017 294 K CA -0.493 55.715 56.287 -0.133 0.000 0.897 294 K CB 1.088 33.577 32.500 -0.019 0.000 1.262 294 K HN 0.889 nan 8.250 nan 0.000 0.460 295 H N 3.780 122.542 119.070 -0.513 0.000 2.996 295 H HA 0.304 4.860 4.556 0.000 0.000 0.368 295 H C -2.441 172.708 175.328 -0.299 0.000 1.185 295 H CA -1.783 53.916 56.048 -0.582 0.000 1.160 295 H CB 2.483 31.708 29.762 -0.895 0.000 1.820 295 H HN 0.340 nan 8.280 nan 0.000 0.547 296 P HA 0.031 nan 4.420 nan 0.000 0.234 296 P C -0.255 176.985 177.300 -0.099 0.000 1.167 296 P CA 0.953 63.884 63.100 -0.283 0.000 0.763 296 P CB 0.246 31.751 31.700 -0.325 0.000 0.835 297 N N -1.303 117.461 118.700 0.106 0.000 2.291 297 N HA 0.216 4.956 4.740 0.000 0.000 0.244 297 N C -0.613 174.919 175.510 0.035 0.000 1.216 297 N CA -0.056 53.033 53.050 0.066 0.000 0.879 297 N CB 0.388 38.913 38.487 0.063 0.000 1.167 297 N HN 0.044 nan 8.380 nan 0.000 0.515 298 L N 0.738 121.992 121.223 0.051 0.000 2.381 298 L HA 0.467 4.807 4.340 0.000 0.000 0.274 298 L C -0.072 176.848 176.870 0.083 0.000 0.988 298 L CA -1.232 53.665 54.840 0.095 0.000 0.824 298 L CB 2.090 44.190 42.059 0.069 0.000 1.263 298 L HN -0.096 nan 8.230 nan 0.000 0.410 299 V N 3.248 123.237 119.914 0.125 0.000 2.644 299 V HA -0.062 4.058 4.120 0.000 0.000 0.305 299 V C 0.045 176.198 176.094 0.099 0.000 1.053 299 V CA 0.348 62.701 62.300 0.089 0.000 1.186 299 V CB 1.351 33.214 31.823 0.067 0.000 0.895 299 V HN 0.925 nan 8.190 nan 0.000 0.490 300 Q N 4.984 124.814 119.800 0.049 0.000 2.271 300 Q HA 0.489 4.829 4.340 0.000 0.000 0.258 300 Q C -0.814 175.209 176.000 0.038 0.000 0.936 300 Q CA -0.577 55.239 55.803 0.023 0.000 0.909 300 Q CB 1.604 30.359 28.738 0.029 0.000 1.253 300 Q HN 0.902 nan 8.270 nan 0.000 0.440 301 L N 5.080 126.287 121.223 -0.027 0.000 2.455 301 L HA 0.158 4.498 4.340 0.000 0.000 0.272 301 L C -0.582 176.399 176.870 0.185 0.000 1.174 301 L CA 0.906 55.721 54.840 -0.041 0.000 0.869 301 L CB 0.332 42.182 42.059 -0.347 0.000 1.130 301 L HN 0.994 nan 8.230 nan 0.000 0.474 302 L N 4.457 125.833 121.223 0.255 0.000 2.642 302 L HA 0.551 4.891 4.340 0.000 0.000 0.233 302 L C 0.879 178.056 176.870 0.510 0.000 1.077 302 L CA 0.283 55.376 54.840 0.421 0.000 0.879 302 L CB 0.092 42.403 42.059 0.420 0.000 1.151 302 L HN 0.809 nan 8.230 nan 0.000 0.495 303 G N -0.026 108.975 108.800 0.335 0.000 2.451 303 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 303 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 303 G C -1.816 173.171 174.900 0.145 0.000 1.427 303 G CA 0.053 45.317 45.100 0.272 0.000 0.792 303 G HN -0.105 nan 8.290 nan 0.000 0.498 304 V N -4.179 115.830 119.914 0.158 0.000 3.232 304 V HA 0.794 4.914 4.120 0.000 0.000 0.303 304 V C -0.734 175.467 176.094 0.178 0.000 1.311 304 V CA -1.113 61.281 62.300 0.157 0.000 1.061 304 V CB 1.546 33.443 31.823 0.124 0.000 1.085 304 V HN 1.369 nan 8.190 nan 0.000 0.447 305 C N 1.624 121.064 119.300 0.234 0.000 2.814 305 C HA 0.665 5.125 4.460 0.000 0.000 0.269 305 C C 0.805 175.954 174.990 0.266 0.000 1.090 305 C CA 0.280 59.420 59.018 0.204 0.000 1.492 305 C CB -0.405 27.429 27.740 0.155 0.000 1.825 305 C HN 1.084 nan 8.230 nan 0.000 0.442 306 T N -1.707 112.942 114.554 0.159 0.000 3.393 306 T HA 0.361 4.711 4.350 0.000 0.000 0.255 306 T C 0.593 175.297 174.700 0.006 0.000 1.008 306 T CA -0.336 61.749 62.100 -0.025 0.000 1.053 306 T CB 0.314 69.077 68.868 -0.176 0.000 1.120 306 T HN 0.498 nan 8.240 nan 0.000 0.538 307 R N 0.843 121.459 120.500 0.193 0.000 2.207 307 R HA 0.350 4.690 4.340 0.000 0.000 0.184 307 R C -0.317 176.161 176.300 0.296 0.000 1.280 307 R CA 0.245 56.453 56.100 0.179 0.000 1.166 307 R CB 0.082 30.445 30.300 0.105 0.000 1.116 307 R HN 0.379 nan 8.270 nan 0.000 0.494 308 E N 2.123 122.438 120.200 0.191 0.000 2.301 308 E HA 0.250 4.600 4.350 0.000 0.000 0.275 308 E C -2.453 174.058 176.600 -0.148 0.000 1.030 308 E CA -2.051 54.371 56.400 0.037 0.000 0.852 308 E CB 0.385 30.058 29.700 -0.045 0.000 1.060 308 E HN 0.015 nan 8.360 nan 0.000 0.401 309 P HA 0.112 nan 4.420 nan 0.000 0.273 309 P C -2.361 174.601 177.300 -0.562 0.000 1.250 309 P CA -1.174 61.343 63.100 -0.971 0.000 0.793 309 P CB -0.328 30.894 31.700 -0.797 0.000 1.011 310 P HA 0.108 nan 4.420 nan 0.000 0.271 310 P C -0.560 176.333 177.300 -0.679 0.000 1.226 310 P CA 0.290 62.990 63.100 -0.666 0.000 0.765 310 P CB 0.022 31.467 31.700 -0.426 0.000 0.835 311 F N 2.565 122.309 119.950 -0.343 0.000 2.490 311 F HA 0.214 4.741 4.527 0.000 0.000 0.336 311 F C 0.778 176.578 175.800 0.000 0.000 1.178 311 F CA 0.691 58.555 58.000 -0.227 0.000 1.301 311 F CB -0.082 38.794 39.000 -0.207 0.000 1.175 311 F HN 0.262 nan 8.300 nan 0.000 0.593 312 Y N 1.113 121.657 120.300 0.407 0.000 2.470 312 Y HA 0.536 5.086 4.550 -0.000 0.000 0.341 312 Y C -0.540 175.548 175.900 0.313 0.000 1.021 312 Y CA -1.881 56.409 58.100 0.317 0.000 1.025 312 Y CB 1.672 40.211 38.460 0.131 0.000 1.266 312 Y HN 0.318 nan 8.280 nan 0.000 0.448 313 I N 5.028 125.823 120.570 0.374 0.000 2.382 313 I HA 0.339 4.509 4.170 0.000 0.000 0.286 313 I C -0.956 175.191 176.117 0.049 0.000 1.002 313 I CA -0.673 60.694 61.300 0.111 0.000 1.135 313 I CB 1.159 39.118 38.000 -0.069 0.000 1.288 313 I HN 0.307 nan 8.210 nan 0.000 0.448 314 I N 6.298 126.876 120.570 0.013 0.000 2.315 314 I HA 0.298 4.468 4.170 0.000 0.000 0.291 314 I C 0.758 176.905 176.117 0.049 0.000 1.006 314 I CA 0.044 61.332 61.300 -0.020 0.000 1.265 314 I CB 1.301 39.224 38.000 -0.128 0.000 1.387 314 I HN 0.590 nan 8.210 nan 0.000 0.475 315 T N 2.304 116.898 114.554 0.066 0.000 2.905 315 T HA 0.599 4.949 4.350 0.000 0.000 0.283 315 T C -0.122 174.661 174.700 0.138 0.000 1.031 315 T CA -1.004 61.153 62.100 0.096 0.000 1.002 315 T CB 1.140 70.051 68.868 0.072 0.000 1.200 315 T HN 0.589 nan 8.240 nan 0.000 0.560 316 E N 0.304 120.582 120.200 0.130 0.000 2.418 316 E HA 0.209 4.559 4.350 0.000 0.000 0.261 316 E C -1.146 175.556 176.600 0.169 0.000 1.070 316 E CA -0.722 55.764 56.400 0.142 0.000 0.931 316 E CB 0.266 30.019 29.700 0.089 0.000 0.954 316 E HN 0.505 nan 8.360 nan 0.000 0.439 317 F N 2.737 122.710 119.950 0.039 0.000 2.399 317 F HA 0.340 4.867 4.527 -0.000 0.000 0.334 317 F C -0.558 175.258 175.800 0.026 0.000 1.097 317 F CA -1.234 56.779 58.000 0.023 0.000 1.076 317 F CB 1.329 40.342 39.000 0.021 0.000 1.162 317 F HN 0.376 nan 8.300 nan 0.000 0.495 318 M N 5.457 124.496 119.600 -0.934 0.000 2.149 318 M HA 0.207 4.687 4.480 0.000 0.000 0.342 318 M C 0.702 176.474 176.300 -0.879 0.000 1.068 318 M CA -0.225 54.693 55.300 -0.638 0.000 0.991 318 M CB 1.071 33.449 32.600 -0.370 0.000 1.596 318 M HN 0.672 nan 8.290 nan 0.000 0.439 319 T N 1.868 116.195 114.554 -0.379 0.000 3.043 319 T HA 0.026 4.376 4.350 0.000 0.000 0.263 319 T C 0.702 175.220 174.700 -0.304 0.000 1.094 319 T CA 1.321 63.262 62.100 -0.266 0.000 1.127 319 T CB 0.015 68.861 68.868 -0.036 0.000 0.905 319 T HN 0.508 nan 8.240 nan 0.000 0.490 320 Y N 0.610 120.823 120.300 -0.145 0.000 2.557 320 Y HA 0.462 5.012 4.550 0.000 0.000 0.247 320 Y C 1.482 177.359 175.900 -0.038 0.000 1.164 320 Y CA -0.248 57.828 58.100 -0.039 0.000 1.218 320 Y CB 0.330 38.762 38.460 -0.047 0.000 1.210 320 Y HN 0.287 nan 8.280 nan 0.000 0.529 321 G N 1.602 110.388 108.800 -0.022 0.000 2.681 321 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 321 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 321 G C -0.355 174.535 174.900 -0.018 0.000 1.353 321 G CA -0.410 44.684 45.100 -0.010 0.000 0.872 321 G HN 0.394 nan 8.290 nan 0.000 0.557 322 N N -0.345 118.363 118.700 0.013 0.000 2.463 322 N HA 0.411 5.151 4.740 0.000 0.000 0.270 322 N C 1.276 176.806 175.510 0.034 0.000 1.205 322 N CA -0.216 52.830 53.050 -0.008 0.000 0.974 322 N CB 1.584 40.067 38.487 -0.008 0.000 1.197 322 N HN 0.842 nan 8.380 nan 0.000 0.504 323 L N 0.484 121.708 121.223 0.002 0.000 2.291 323 L HA 0.108 4.448 4.340 0.000 0.000 0.214 323 L C 2.081 179.014 176.870 0.106 0.000 1.120 323 L CA 0.894 55.754 54.840 0.034 0.000 0.799 323 L CB -0.406 41.631 42.059 -0.037 0.000 0.925 323 L HN 0.588 nan 8.230 nan 0.000 0.446 324 L N -1.024 120.253 121.223 0.089 0.000 1.988 324 L HA -0.191 4.149 4.340 0.000 0.000 0.207 324 L C 2.156 179.104 176.870 0.129 0.000 1.071 324 L CA 1.433 56.339 54.840 0.110 0.000 0.744 324 L CB -0.830 41.289 42.059 0.099 0.000 0.893 324 L HN 0.236 nan 8.230 nan 0.000 0.433 325 D N -0.844 119.632 120.400 0.125 0.000 2.117 325 D HA -0.234 4.406 4.640 0.000 0.000 0.197 325 D C 1.885 178.281 176.300 0.161 0.000 0.987 325 D CA 1.249 55.324 54.000 0.124 0.000 0.829 325 D CB -0.365 40.501 40.800 0.110 0.000 0.961 325 D HN 0.267 nan 8.370 nan 0.000 0.460 326 Y N 1.401 121.742 120.300 0.068 0.000 2.070 326 Y HA -0.196 4.354 4.550 0.000 0.000 0.280 326 Y C 2.318 178.275 175.900 0.096 0.000 1.148 326 Y CA 1.470 59.622 58.100 0.086 0.000 1.125 326 Y CB -0.472 38.035 38.460 0.079 0.000 0.975 326 Y HN -0.100 nan 8.280 nan 0.000 0.492 327 L N -0.287 121.078 121.223 0.238 0.000 2.079 327 L HA -0.255 4.085 4.340 0.000 0.000 0.210 327 L C 2.537 179.509 176.870 0.169 0.000 1.081 327 L CA 1.577 56.534 54.840 0.195 0.000 0.752 327 L CB -0.441 41.711 42.059 0.155 0.000 0.896 327 L HN 0.186 nan 8.230 nan 0.000 0.433 328 R N -0.288 120.281 120.500 0.116 0.000 2.148 328 R HA -0.130 4.210 4.340 0.000 0.000 0.227 328 R C 1.594 177.906 176.300 0.019 0.000 1.103 328 R CA 1.097 57.242 56.100 0.075 0.000 0.983 328 R CB 0.001 30.346 30.300 0.075 0.000 0.874 328 R HN 0.455 nan 8.270 nan 0.000 0.451 329 E N -0.486 119.709 120.200 -0.008 0.000 2.511 329 E HA 0.026 4.376 4.350 0.000 0.000 0.209 329 E C 0.482 177.023 176.600 -0.098 0.000 0.986 329 E CA -0.202 56.174 56.400 -0.040 0.000 0.974 329 E CB 0.467 30.159 29.700 -0.013 0.000 1.030 329 E HN 0.334 nan 8.360 nan 0.000 0.490 330 C N 1.313 120.515 119.300 -0.163 0.000 2.745 330 C HA 0.196 4.656 4.460 0.000 0.000 0.387 330 C C 0.717 175.625 174.990 -0.136 0.000 1.312 330 C CA -1.281 57.610 59.018 -0.212 0.000 2.204 330 C CB -0.072 27.513 27.740 -0.259 0.000 2.686 330 C HN 0.200 nan 8.230 nan 0.000 0.705 331 N N 0.952 119.589 118.700 -0.104 0.000 2.406 331 N HA 0.189 4.929 4.740 0.000 0.000 0.251 331 N C 0.981 176.437 175.510 -0.089 0.000 1.069 331 N CA -0.127 52.873 53.050 -0.082 0.000 0.947 331 N CB 0.241 38.705 38.487 -0.040 0.000 1.111 331 N HN 0.702 nan 8.380 nan 0.000 0.497 332 R N 1.731 122.137 120.500 -0.156 0.000 2.237 332 R HA -0.053 4.287 4.340 0.000 0.000 0.219 332 R C 1.043 177.304 176.300 -0.065 0.000 1.080 332 R CA 0.811 56.802 56.100 -0.181 0.000 0.995 332 R CB 0.228 30.291 30.300 -0.393 0.000 0.875 332 R HN 0.620 nan 8.270 nan 0.000 0.462 333 Q N 0.542 120.314 119.800 -0.048 0.000 2.224 333 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 333 Q C 1.419 177.430 176.000 0.019 0.000 0.970 333 Q CA 1.349 57.146 55.803 -0.011 0.000 0.865 333 Q CB 0.115 28.845 28.738 -0.012 0.000 0.922 333 Q HN 0.520 nan 8.270 nan 0.000 0.445 334 E N -0.148 120.068 120.200 0.026 0.000 2.045 334 E HA 0.005 4.355 4.350 0.000 0.000 0.190 334 E C 0.384 177.032 176.600 0.081 0.000 0.968 334 E CA 0.325 56.768 56.400 0.072 0.000 0.813 334 E CB 0.469 30.222 29.700 0.088 0.000 0.780 334 E HN -0.054 nan 8.360 nan 0.000 0.455 335 V N 4.530 124.472 119.914 0.046 0.000 1.973 335 V HA -0.018 4.102 4.120 0.000 0.000 0.255 335 V C 0.113 176.276 176.094 0.116 0.000 1.605 335 V CA -0.393 61.908 62.300 0.001 0.000 1.542 335 V CB -1.645 30.196 31.823 0.030 0.000 1.504 335 V HN 0.277 nan 8.190 nan 0.000 0.505 336 N N 2.827 121.571 118.700 0.075 0.000 2.443 336 N HA 0.353 5.093 4.740 0.000 0.000 0.294 336 N C 1.355 176.925 175.510 0.100 0.000 1.289 336 N CA 0.049 53.160 53.050 0.101 0.000 0.966 336 N CB 0.711 39.239 38.487 0.068 0.000 1.122 336 N HN 0.149 nan 8.380 nan 0.000 0.569 337 A N -0.345 122.532 122.820 0.095 0.000 1.898 337 A HA -0.082 4.238 4.320 0.000 0.000 0.216 337 A C 2.296 179.938 177.584 0.098 0.000 1.181 337 A CA 2.474 54.560 52.037 0.082 0.000 0.620 337 A CB -1.445 17.600 19.000 0.075 0.000 0.819 337 A HN 0.805 nan 8.150 nan 0.000 0.442 338 V N -1.929 118.057 119.914 0.120 0.000 2.392 338 V HA -0.196 3.924 4.120 0.000 0.000 0.249 338 V C 2.094 178.316 176.094 0.214 0.000 1.059 338 V CA 2.455 64.875 62.300 0.200 0.000 1.051 338 V CB -1.236 30.698 31.823 0.186 0.000 0.658 338 V HN 0.205 nan 8.190 nan 0.000 0.455 339 V N 0.260 120.239 119.914 0.108 0.000 2.548 339 V HA -0.131 3.989 4.120 0.000 0.000 0.249 339 V C 2.647 178.739 176.094 -0.004 0.000 1.055 339 V CA 1.989 64.312 62.300 0.038 0.000 1.065 339 V CB -0.512 31.188 31.823 -0.205 0.000 0.681 339 V HN 0.504 nan 8.190 nan 0.000 0.462 340 L N -0.909 120.299 121.223 -0.024 0.000 1.989 340 L HA -0.203 4.137 4.340 0.000 0.000 0.211 340 L C 2.526 179.365 176.870 -0.051 0.000 1.071 340 L CA 1.299 56.087 54.840 -0.086 0.000 0.749 340 L CB -0.756 41.228 42.059 -0.125 0.000 0.890 340 L HN 0.297 nan 8.230 nan 0.000 0.431 341 L N -0.767 120.492 121.223 0.059 0.000 2.043 341 L HA -0.282 4.058 4.340 0.000 0.000 0.212 341 L C 2.485 179.311 176.870 -0.074 0.000 1.075 341 L CA 1.810 56.720 54.840 0.117 0.000 0.752 341 L CB -1.392 40.857 42.059 0.316 0.000 0.891 341 L HN 0.239 nan 8.230 nan 0.000 0.432 342 Y N -0.112 119.974 120.300 -0.357 0.000 2.128 342 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 342 Y C 2.594 178.235 175.900 -0.432 0.000 1.154 342 Y CA 1.710 59.373 58.100 -0.728 0.000 1.149 342 Y CB -0.399 37.717 38.460 -0.574 0.000 0.976 342 Y HN 0.159 nan 8.280 nan 0.000 0.505 343 M N -0.351 119.016 119.600 -0.389 0.000 2.080 343 M HA -0.209 4.271 4.480 0.000 0.000 0.260 343 M C 2.469 178.539 176.300 -0.383 0.000 1.068 343 M CA 1.895 56.937 55.300 -0.431 0.000 1.109 343 M CB -0.652 31.779 32.600 -0.282 0.000 1.342 343 M HN 0.372 nan 8.290 nan 0.000 0.405 344 A N -0.070 122.517 122.820 -0.389 0.000 1.933 344 A HA -0.141 4.179 4.320 0.000 0.000 0.218 344 A C 2.191 179.428 177.584 -0.579 0.000 1.175 344 A CA 2.172 53.885 52.037 -0.540 0.000 0.628 344 A CB -1.130 17.335 19.000 -0.893 0.000 0.814 344 A HN 0.477 nan 8.150 nan 0.000 0.444 345 T N 0.055 114.318 114.554 -0.485 0.000 2.674 345 T HA -0.207 4.143 4.350 0.000 0.000 0.265 345 T C 2.070 176.714 174.700 -0.093 0.000 1.039 345 T CA 1.718 63.689 62.100 -0.214 0.000 1.150 345 T CB -0.327 68.447 68.868 -0.156 0.000 0.864 345 T HN 0.608 nan 8.240 nan 0.000 0.427 346 Q N 0.221 119.873 119.800 -0.246 0.000 2.045 346 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 346 Q C 2.408 178.322 176.000 -0.143 0.000 0.991 346 Q CA 1.610 57.279 55.803 -0.224 0.000 0.851 346 Q CB -0.444 28.025 28.738 -0.449 0.000 0.911 346 Q HN 0.535 nan 8.270 nan 0.000 0.418 347 I N 0.507 120.981 120.570 -0.161 0.000 2.315 347 I HA -0.233 3.937 4.170 0.000 0.000 0.248 347 I C 2.554 178.608 176.117 -0.105 0.000 1.117 347 I CA 1.205 62.446 61.300 -0.097 0.000 1.404 347 I CB -0.287 37.703 38.000 -0.015 0.000 1.071 347 I HN 0.212 nan 8.210 nan 0.000 0.419 348 S N -0.686 114.963 115.700 -0.085 0.000 2.414 348 S HA -0.137 4.333 4.470 0.000 0.000 0.227 348 S C 2.129 176.653 174.600 -0.127 0.000 1.022 348 S CA 0.961 59.047 58.200 -0.190 0.000 0.958 348 S CB -0.385 62.762 63.200 -0.087 0.000 0.797 348 S HN 0.402 nan 8.310 nan 0.000 0.493 349 S N 2.584 118.264 115.700 -0.034 0.000 2.368 349 S HA -0.172 4.298 4.470 0.000 0.000 0.226 349 S C 2.178 176.542 174.600 -0.392 0.000 1.044 349 S CA 1.735 59.779 58.200 -0.260 0.000 1.062 349 S CB -1.143 62.049 63.200 -0.014 0.000 0.931 349 S HN 0.844 nan 8.310 nan 0.000 0.440 350 A N 1.640 124.178 122.820 -0.471 0.000 1.908 350 A HA -0.072 4.248 4.320 0.000 0.000 0.218 350 A C 2.305 179.608 177.584 -0.468 0.000 1.181 350 A CA 1.957 53.584 52.037 -0.682 0.000 0.627 350 A CB -0.605 18.152 19.000 -0.404 0.000 0.818 350 A HN 0.594 nan 8.150 nan 0.000 0.445 351 M N -0.626 118.644 119.600 -0.549 0.000 2.200 351 M HA -0.071 4.409 4.480 0.000 0.000 0.265 351 M C 1.978 177.977 176.300 -0.502 0.000 1.066 351 M CA 1.644 56.444 55.300 -0.834 0.000 1.127 351 M CB -1.468 29.919 32.600 -2.021 0.000 1.379 351 M HN 0.753 nan 8.290 nan 0.000 0.420 352 E N -0.028 120.007 120.200 -0.274 0.000 2.118 352 E HA -0.268 4.082 4.350 0.000 0.000 0.195 352 E C 2.095 178.673 176.600 -0.038 0.000 0.992 352 E CA 1.458 57.830 56.400 -0.046 0.000 0.804 352 E CB -0.378 29.283 29.700 -0.065 0.000 0.741 352 E HN 0.504 nan 8.360 nan 0.000 0.458 353 Y N 1.226 121.387 120.300 -0.232 0.000 2.114 353 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 353 Y C 1.955 177.800 175.900 -0.091 0.000 1.143 353 Y CA 1.888 59.889 58.100 -0.166 0.000 1.135 353 Y CB -0.241 38.042 38.460 -0.294 0.000 0.980 353 Y HN 0.023 nan 8.280 nan 0.000 0.499 354 L N 0.396 121.572 121.223 -0.077 0.000 2.265 354 L HA -0.166 4.174 4.340 0.000 0.000 0.215 354 L C 2.466 179.352 176.870 0.027 0.000 1.117 354 L CA 1.683 56.496 54.840 -0.044 0.000 0.782 354 L CB -0.631 41.450 42.059 0.037 0.000 0.914 354 L HN 0.408 nan 8.230 nan 0.000 0.441 355 E N 1.184 121.397 120.200 0.022 0.000 2.015 355 E HA -0.280 4.070 4.350 0.000 0.000 0.191 355 E C 2.204 178.819 176.600 0.024 0.000 0.991 355 E CA 1.257 57.714 56.400 0.096 0.000 0.802 355 E CB 0.056 29.873 29.700 0.195 0.000 0.759 355 E HN 0.256 nan 8.360 nan 0.000 0.447 356 K N 0.604 120.991 120.400 -0.022 0.000 2.077 356 K HA -0.212 4.108 4.320 0.000 0.000 0.213 356 K C 1.682 178.233 176.600 -0.081 0.000 1.051 356 K CA 2.191 58.444 56.287 -0.056 0.000 0.929 356 K CB 0.002 32.453 32.500 -0.081 0.000 0.715 356 K HN 0.010 nan 8.250 nan 0.000 0.451 357 K N 0.155 120.480 120.400 -0.126 0.000 2.505 357 K HA -0.000 4.320 4.320 0.000 0.000 0.192 357 K C 0.248 176.832 176.600 -0.026 0.000 1.025 357 K CA 0.281 56.538 56.287 -0.051 0.000 1.086 357 K CB 0.062 32.545 32.500 -0.028 0.000 0.840 357 K HN 0.231 nan 8.250 nan 0.000 0.514 358 N N 0.483 119.163 118.700 -0.033 0.000 2.725 358 N HA -0.190 4.550 4.740 0.000 0.000 0.249 358 N C -1.175 174.228 175.510 -0.178 0.000 1.103 358 N CA 0.527 53.528 53.050 -0.082 0.000 0.707 358 N CB -1.503 36.911 38.487 -0.122 0.000 1.043 358 N HN 0.102 nan 8.380 nan 0.000 0.553 359 F N 0.531 120.451 119.950 -0.050 0.000 2.375 359 F HA 0.471 4.998 4.527 -0.000 0.000 0.333 359 F C 1.405 177.217 175.800 0.020 0.000 1.104 359 F CA -0.599 57.380 58.000 -0.035 0.000 1.149 359 F CB 0.689 39.654 39.000 -0.058 0.000 1.190 359 F HN 0.064 nan 8.300 nan 0.000 0.533 360 I N -0.302 120.390 120.570 0.203 0.000 2.603 360 I HA 0.382 4.552 4.170 0.000 0.000 0.300 360 I C 0.344 176.576 176.117 0.191 0.000 1.017 360 I CA -0.621 60.793 61.300 0.189 0.000 1.098 360 I CB 1.934 40.013 38.000 0.132 0.000 1.279 360 I HN 0.657 nan 8.210 nan 0.000 0.437 361 H N 4.469 123.604 119.070 0.108 0.000 2.406 361 H HA 0.230 4.786 4.556 0.000 0.000 0.304 361 H C 0.803 176.131 175.328 -0.000 0.000 1.042 361 H CA 0.946 57.046 56.048 0.085 0.000 1.360 361 H CB 0.536 30.342 29.762 0.072 0.000 1.448 361 H HN 0.810 nan 8.280 nan 0.000 0.553 362 R N -0.209 120.347 120.500 0.093 0.000 3.953 362 R HA -0.194 4.146 4.340 0.000 0.000 0.448 362 R C -0.575 175.732 176.300 0.013 0.000 1.016 362 R CA 1.390 57.455 56.100 -0.058 0.000 1.398 362 R CB -1.393 28.663 30.300 -0.406 0.000 2.021 362 R HN 0.343 nan 8.270 nan 0.000 0.538 363 D N 0.335 120.805 120.400 0.117 0.000 2.945 363 D HA 0.195 4.835 4.640 0.000 0.000 0.369 363 D C -1.216 175.245 176.300 0.269 0.000 1.294 363 D CA -0.402 53.675 54.000 0.129 0.000 0.778 363 D CB 0.395 41.180 40.800 -0.025 0.000 1.188 363 D HN 0.026 nan 8.370 nan 0.000 0.479 364 L N 1.547 122.953 121.223 0.306 0.000 2.305 364 L HA 0.808 5.148 4.340 0.000 0.000 0.281 364 L C -0.612 176.320 176.870 0.102 0.000 1.085 364 L CA 0.091 55.004 54.840 0.121 0.000 0.813 364 L CB 0.877 43.030 42.059 0.156 0.000 1.157 364 L HN 0.269 nan 8.230 nan 0.000 0.436 365 A N 3.608 126.425 122.820 -0.005 0.000 2.571 365 A HA 0.595 4.915 4.320 0.000 0.000 0.296 365 A C 0.286 177.833 177.584 -0.062 0.000 1.005 365 A CA -0.124 51.859 52.037 -0.089 0.000 0.682 365 A CB -0.216 18.453 19.000 -0.552 0.000 1.292 365 A HN 1.098 nan 8.150 nan 0.000 0.420 366 A N 1.210 124.045 122.820 0.026 0.000 1.908 366 A HA -0.147 4.173 4.320 0.000 0.000 0.218 366 A C 1.945 179.507 177.584 -0.036 0.000 1.181 366 A CA 2.110 54.157 52.037 0.016 0.000 0.627 366 A CB -0.641 18.420 19.000 0.102 0.000 0.818 366 A HN 1.333 nan 8.150 nan 0.000 0.445 367 R N -0.786 119.670 120.500 -0.072 0.000 2.241 367 R HA -0.069 4.271 4.340 0.000 0.000 0.224 367 R C 0.349 176.591 176.300 -0.097 0.000 1.101 367 R CA 1.621 57.671 56.100 -0.082 0.000 0.995 367 R CB -0.470 29.757 30.300 -0.121 0.000 0.870 367 R HN 0.382 nan 8.270 nan 0.000 0.463 368 N N 0.075 118.705 118.700 -0.116 0.000 2.203 368 N HA 0.103 4.843 4.740 0.000 0.000 0.207 368 N C -0.629 174.799 175.510 -0.136 0.000 1.130 368 N CA -0.079 52.900 53.050 -0.120 0.000 0.861 368 N CB 0.547 38.972 38.487 -0.102 0.000 1.005 368 N HN 0.150 nan 8.380 nan 0.000 0.507 369 C N 1.435 120.662 119.300 -0.121 0.000 2.388 369 C HA 0.515 4.975 4.460 0.000 0.000 0.362 369 C C 0.113 175.028 174.990 -0.124 0.000 1.266 369 C CA -0.818 58.120 59.018 -0.133 0.000 2.028 369 C CB 0.199 27.861 27.740 -0.129 0.000 2.440 369 C HN 0.128 nan 8.230 nan 0.000 0.547 370 L N 2.961 124.100 121.223 -0.141 0.000 2.319 370 L HA 0.759 5.099 4.340 0.000 0.000 0.267 370 L C -0.028 176.733 176.870 -0.182 0.000 1.011 370 L CA -0.448 54.305 54.840 -0.146 0.000 0.818 370 L CB 1.801 43.774 42.059 -0.145 0.000 1.316 370 L HN 0.485 nan 8.230 nan 0.000 0.432 371 V N 0.284 120.077 119.914 -0.202 0.000 2.715 371 V HA 0.959 5.079 4.120 0.000 0.000 0.310 371 V C 0.362 176.361 176.094 -0.158 0.000 1.054 371 V CA -0.457 61.678 62.300 -0.274 0.000 0.928 371 V CB 1.442 32.937 31.823 -0.548 0.000 1.007 371 V HN 0.890 nan 8.190 nan 0.000 0.437 372 G N 1.273 109.966 108.800 -0.179 0.000 3.262 372 G HA2 0.581 4.541 3.960 0.000 0.000 0.229 372 G HA3 0.581 4.541 3.960 0.000 0.000 0.229 372 G C -0.957 173.773 174.900 -0.284 0.000 1.280 372 G CA -0.590 44.468 45.100 -0.071 0.000 0.951 372 G HN 0.622 nan 8.290 nan 0.000 0.589 373 E N 0.159 120.277 120.200 -0.136 0.000 2.384 373 E HA 0.213 4.563 4.350 0.000 0.000 0.266 373 E C 0.422 176.877 176.600 -0.241 0.000 1.012 373 E CA 0.282 56.563 56.400 -0.197 0.000 0.901 373 E CB 0.318 30.026 29.700 0.013 0.000 0.967 373 E HN 0.481 nan 8.360 nan 0.000 0.435 374 N N 3.362 121.854 118.700 -0.347 0.000 2.738 374 N HA -0.288 4.452 4.740 0.000 0.000 0.249 374 N C -1.126 174.286 175.510 -0.163 0.000 1.047 374 N CA 1.597 54.457 53.050 -0.315 0.000 0.707 374 N CB -1.830 36.575 38.487 -0.136 0.000 0.937 374 N HN 0.876 nan 8.380 nan 0.000 0.545 375 H N -3.792 115.230 119.070 -0.080 0.000 2.899 375 H HA -0.247 4.309 4.556 -0.000 0.000 0.282 375 H C 0.298 175.556 175.328 -0.117 0.000 1.198 375 H CA 0.574 56.601 56.048 -0.035 0.000 1.140 375 H CB -1.262 28.617 29.762 0.195 0.000 1.317 375 H HN 0.336 nan 8.280 nan 0.000 0.375 376 L N 1.555 122.730 121.223 -0.081 0.000 2.418 376 L HA 0.323 4.663 4.340 0.000 0.000 0.274 376 L C -0.079 176.652 176.870 -0.232 0.000 1.135 376 L CA -0.060 54.685 54.840 -0.158 0.000 0.870 376 L CB 0.642 42.641 42.059 -0.100 0.000 1.154 376 L HN 0.098 nan 8.230 nan 0.000 0.462 377 V N 5.551 125.293 119.914 -0.286 0.000 2.513 377 V HA 0.527 4.647 4.120 0.000 0.000 0.299 377 V C -0.196 175.781 176.094 -0.196 0.000 1.035 377 V CA -0.831 61.317 62.300 -0.253 0.000 0.889 377 V CB 1.658 33.313 31.823 -0.280 0.000 0.988 377 V HN 0.689 nan 8.190 nan 0.000 0.440 378 K N 2.975 123.280 120.400 -0.159 0.000 2.471 378 K HA 0.609 4.929 4.320 0.000 0.000 0.252 378 K C -1.209 175.317 176.600 -0.123 0.000 0.938 378 K CA -0.733 55.485 56.287 -0.115 0.000 0.796 378 K CB 2.584 35.036 32.500 -0.081 0.000 1.161 378 K HN 0.436 nan 8.250 nan 0.000 0.425 379 V N 2.409 122.249 119.914 -0.123 0.000 2.637 379 V HA 0.415 4.535 4.120 0.000 0.000 0.296 379 V C 0.261 176.240 176.094 -0.191 0.000 1.046 379 V CA 0.024 62.211 62.300 -0.190 0.000 1.066 379 V CB 1.020 32.690 31.823 -0.256 0.000 0.968 379 V HN 0.964 nan 8.190 nan 0.000 0.483 380 A N 3.147 125.789 122.820 -0.297 0.000 2.524 380 A HA 0.736 5.056 4.320 0.000 0.000 0.286 380 A C -0.275 176.984 177.584 -0.542 0.000 1.203 380 A CA -0.403 51.382 52.037 -0.419 0.000 0.736 380 A CB 1.160 20.035 19.000 -0.208 0.000 1.322 380 A HN 0.840 nan 8.150 nan 0.000 0.424 381 D N -1.431 118.624 120.400 -0.574 0.000 4.353 381 D HA -0.135 4.505 4.640 0.000 0.000 0.242 381 D C -0.814 175.059 176.300 -0.712 0.000 1.063 381 D CA 0.628 54.351 54.000 -0.462 0.000 1.224 381 D CB -0.956 39.691 40.800 -0.255 0.000 0.831 381 D HN 0.435 nan 8.370 nan 0.000 0.405 382 F N 0.876 120.722 119.950 -0.174 0.000 2.645 382 F HA 0.316 4.843 4.527 0.000 0.000 0.300 382 F C 2.315 177.977 175.800 -0.231 0.000 1.115 382 F CA 0.125 57.974 58.000 -0.251 0.000 1.355 382 F CB 0.376 39.260 39.000 -0.193 0.000 1.026 382 F HN 0.372 nan 8.300 nan 0.000 0.536 383 G N 0.695 109.427 108.800 -0.113 0.000 2.503 383 G HA2 -0.228 3.732 3.960 0.000 0.000 0.221 383 G HA3 -0.228 3.732 3.960 0.000 0.000 0.221 383 G C 1.331 176.181 174.900 -0.084 0.000 1.131 383 G CA 0.716 45.765 45.100 -0.085 0.000 0.756 383 G HN 0.412 nan 8.290 nan 0.000 0.572 384 L N 1.294 122.434 121.223 -0.140 0.000 2.848 384 L HA 0.284 4.624 4.340 0.000 0.000 0.240 384 L C 0.543 177.287 176.870 -0.209 0.000 1.232 384 L CA -0.528 54.223 54.840 -0.149 0.000 1.031 384 L CB 0.394 42.379 42.059 -0.124 0.000 1.338 384 L HN 0.013 nan 8.230 nan 0.000 0.509 385 S N 0.509 116.123 115.700 -0.143 0.000 2.632 385 S HA 0.601 5.071 4.470 0.000 0.000 0.267 385 S C 0.005 174.540 174.600 -0.108 0.000 1.276 385 S CA -0.482 57.678 58.200 -0.067 0.000 0.998 385 S CB 0.968 64.223 63.200 0.092 0.000 0.953 385 S HN 0.212 nan 8.310 nan 0.000 0.547 386 R N 1.157 121.626 120.500 -0.052 0.000 2.536 386 R HA 0.242 4.582 4.340 0.000 0.000 0.269 386 R C -1.614 174.581 176.300 -0.174 0.000 1.113 386 R CA -0.584 55.402 56.100 -0.190 0.000 0.948 386 R CB 0.973 30.932 30.300 -0.567 0.000 1.237 386 R HN 0.607 nan 8.270 nan 0.000 0.441 387 L N 3.877 124.900 121.223 -0.333 0.000 2.407 387 L HA 0.364 4.704 4.340 0.000 0.000 0.282 387 L C -0.193 176.471 176.870 -0.343 0.000 1.110 387 L CA 0.284 54.689 54.840 -0.725 0.000 0.863 387 L CB 0.201 41.823 42.059 -0.729 0.000 1.207 387 L HN 0.520 nan 8.230 nan 0.000 0.454 388 M N 4.145 123.577 119.600 -0.281 0.000 2.180 388 M HA 0.238 4.718 4.480 0.000 0.000 0.358 388 M C 0.181 176.430 176.300 -0.085 0.000 1.233 388 M CA -0.272 54.974 55.300 -0.090 0.000 1.114 388 M CB 1.107 33.691 32.600 -0.027 0.000 1.594 388 M HN 0.544 nan 8.290 nan 0.000 0.467 389 T N 2.895 117.432 114.554 -0.029 0.000 2.794 389 T HA 0.477 4.827 4.350 0.000 0.000 0.296 389 T C 0.610 175.308 174.700 -0.004 0.000 0.949 389 T CA 0.399 62.486 62.100 -0.022 0.000 1.101 389 T CB 0.713 69.575 68.868 -0.009 0.000 0.905 389 T HN 0.989 nan 8.240 nan 0.000 0.516 390 G N 3.292 112.085 108.800 -0.013 0.000 2.750 390 G HA2 -0.215 3.745 3.960 0.000 0.000 0.228 390 G HA3 -0.215 3.745 3.960 0.000 0.000 0.228 390 G C -0.203 174.700 174.900 0.006 0.000 1.367 390 G CA -0.137 44.961 45.100 -0.004 0.000 0.871 390 G HN 0.774 nan 8.290 nan 0.000 0.560 391 D N -0.054 120.354 120.400 0.013 0.000 2.738 391 D HA 0.487 5.127 4.640 0.000 0.000 0.246 391 D C 0.445 176.774 176.300 0.048 0.000 1.270 391 D CA 0.493 54.511 54.000 0.031 0.000 0.833 391 D CB 0.111 40.925 40.800 0.024 0.000 1.040 391 D HN 0.506 nan 8.370 nan 0.000 0.487 392 T N 0.130 114.718 114.554 0.056 0.000 2.861 392 T HA 0.290 4.640 4.350 0.000 0.000 0.287 392 T C -1.480 173.309 174.700 0.148 0.000 1.003 392 T CA -0.523 61.625 62.100 0.081 0.000 0.977 392 T CB 1.342 70.225 68.868 0.024 0.000 0.996 392 T HN -0.001 nan 8.240 nan 0.000 0.448 393 Y N 1.570 121.916 120.300 0.076 0.000 2.376 393 Y HA 0.570 5.120 4.550 0.000 0.000 0.340 393 Y C -0.514 175.479 175.900 0.155 0.000 0.965 393 Y CA -0.479 57.678 58.100 0.094 0.000 1.078 393 Y CB 1.681 40.192 38.460 0.085 0.000 1.193 393 Y HN 0.577 nan 8.280 nan 0.000 0.452 394 T N 5.695 119.994 114.554 -0.425 0.000 2.792 394 T HA 0.728 5.078 4.350 0.000 0.000 0.280 394 T C -0.530 174.036 174.700 -0.224 0.000 0.990 394 T CA -0.529 61.474 62.100 -0.160 0.000 0.960 394 T CB 0.964 69.776 68.868 -0.093 0.000 0.939 394 T HN 0.803 nan 8.240 nan 0.000 0.439 395 A N 2.651 125.575 122.820 0.174 0.000 2.302 395 A HA 0.471 4.791 4.320 0.000 0.000 0.285 395 A C 0.394 178.115 177.584 0.228 0.000 1.105 395 A CA -0.544 51.679 52.037 0.310 0.000 0.816 395 A CB 0.074 19.455 19.000 0.635 0.000 1.067 395 A HN 0.928 nan 8.150 nan 0.000 0.489 396 H N 0.397 119.552 119.070 0.142 0.000 3.107 396 H HA 0.099 4.655 4.556 -0.000 0.000 0.342 396 H C 0.907 176.306 175.328 0.117 0.000 1.076 396 H CA 1.206 57.314 56.048 0.100 0.000 1.356 396 H CB 0.535 30.342 29.762 0.075 0.000 1.281 396 H HN 0.826 nan 8.280 nan 0.000 0.604 397 A N 2.088 124.763 122.820 -0.242 0.000 2.346 397 A HA 0.387 4.707 4.320 0.000 0.000 0.252 397 A C 1.553 179.231 177.584 0.157 0.000 1.089 397 A CA 0.326 52.337 52.037 -0.043 0.000 0.797 397 A CB -0.314 18.612 19.000 -0.123 0.000 1.047 397 A HN 1.099 nan 8.150 nan 0.000 0.494 398 G N -0.853 107.999 108.800 0.086 0.000 2.270 398 G HA2 0.032 3.992 3.960 0.000 0.000 0.268 398 G HA3 0.032 3.992 3.960 0.000 0.000 0.268 398 G C 0.718 175.630 174.900 0.020 0.000 0.982 398 G CA 0.841 45.983 45.100 0.071 0.000 0.628 398 G HN 2.247 nan 8.290 nan 0.000 0.544 399 A N 0.689 123.532 122.820 0.039 0.000 2.473 399 A HA 0.520 4.840 4.320 0.000 0.000 0.282 399 A C 0.651 178.015 177.584 -0.366 0.000 1.163 399 A CA 0.454 52.383 52.037 -0.179 0.000 0.827 399 A CB 0.240 19.221 19.000 -0.031 0.000 1.098 399 A HN 0.195 nan 8.150 nan 0.000 0.515 400 K N 1.973 122.107 120.400 -0.443 0.000 2.172 400 K HA 0.612 4.932 4.320 0.000 0.000 0.276 400 K C -1.022 175.203 176.600 -0.626 0.000 1.013 400 K CA -0.054 56.026 56.287 -0.345 0.000 0.913 400 K CB 0.902 33.312 32.500 -0.149 0.000 1.055 400 K HN 0.508 nan 8.250 nan 0.000 0.461 401 F N 2.193 122.214 119.950 0.119 0.000 2.561 401 F HA 0.352 4.879 4.527 0.000 0.000 0.321 401 F C -1.671 174.219 175.800 0.151 0.000 1.065 401 F CA -2.385 55.705 58.000 0.150 0.000 0.934 401 F CB 1.092 40.237 39.000 0.241 0.000 1.215 401 F HN 0.339 nan 8.300 nan 0.000 0.471 402 P HA 0.151 nan 4.420 nan 0.000 0.265 402 P C 0.914 178.453 177.300 0.398 0.000 1.222 402 P CA 0.366 63.686 63.100 0.366 0.000 0.767 402 P CB 0.641 32.575 31.700 0.389 0.000 0.801 403 I N 2.725 123.464 120.570 0.282 0.000 2.208 403 I HA -0.267 3.903 4.170 0.000 0.000 0.245 403 I C 2.038 178.245 176.117 0.150 0.000 1.097 403 I CA 1.672 63.078 61.300 0.175 0.000 1.363 403 I CB -0.429 37.623 38.000 0.086 0.000 1.051 403 I HN 0.371 nan 8.210 nan 0.000 0.413 404 K N -0.573 119.939 120.400 0.187 0.000 2.432 404 K HA -0.089 4.231 4.320 0.000 0.000 0.196 404 K C 1.493 178.026 176.600 -0.111 0.000 1.038 404 K CA 0.731 56.985 56.287 -0.056 0.000 0.986 404 K CB 0.128 32.422 32.500 -0.344 0.000 0.782 404 K HN 0.452 nan 8.250 nan 0.000 0.485 405 W N 0.765 122.218 121.300 0.255 0.000 2.865 405 W HA 0.131 4.791 4.660 -0.000 0.000 0.300 405 W C 0.126 176.837 176.519 0.319 0.000 1.096 405 W CA -0.095 57.435 57.345 0.308 0.000 1.524 405 W CB 0.486 30.098 29.460 0.253 0.000 0.991 405 W HN -0.208 nan 8.180 nan 0.000 0.571 406 T N 1.550 116.326 114.554 0.370 0.000 2.909 406 T HA 0.522 4.872 4.350 0.000 0.000 0.289 406 T C 0.341 174.884 174.700 -0.263 0.000 1.005 406 T CA -0.283 61.907 62.100 0.150 0.000 1.084 406 T CB 2.098 71.060 68.868 0.158 0.000 0.975 406 T HN -0.041 nan 8.240 nan 0.000 0.509 407 A N 3.946 126.450 122.820 -0.527 0.000 2.386 407 A HA 0.471 4.791 4.320 0.000 0.000 0.248 407 A C -1.261 175.799 177.584 -0.874 0.000 1.082 407 A CA -1.375 49.915 52.037 -1.245 0.000 0.789 407 A CB -0.195 18.344 19.000 -0.768 0.000 1.025 407 A HN 0.527 nan 8.150 nan 0.000 0.490 408 P HA -0.249 nan 4.420 nan 0.000 0.214 408 P C 1.388 178.504 177.300 -0.307 0.000 1.169 408 P CA 1.941 64.677 63.100 -0.608 0.000 0.908 408 P CB 0.036 31.018 31.700 -1.196 0.000 0.791 409 E N -0.344 119.606 120.200 -0.416 0.000 2.150 409 E HA -0.110 4.240 4.350 0.000 0.000 0.193 409 E C 1.776 178.260 176.600 -0.193 0.000 0.985 409 E CA 1.461 57.788 56.400 -0.122 0.000 0.814 409 E CB -1.314 28.286 29.700 -0.165 0.000 0.752 409 E HN 0.149 nan 8.360 nan 0.000 0.466 410 S N 1.286 116.720 115.700 -0.443 0.000 2.368 410 S HA 0.008 4.478 4.470 0.000 0.000 0.224 410 S C 2.136 176.484 174.600 -0.420 0.000 1.029 410 S CA 0.945 58.704 58.200 -0.735 0.000 0.988 410 S CB -0.272 62.298 63.200 -1.050 0.000 0.838 410 S HN 0.225 nan 8.310 nan 0.000 0.462 411 L N 0.723 121.805 121.223 -0.234 0.000 2.083 411 L HA -0.115 4.225 4.340 0.000 0.000 0.209 411 L C 2.634 179.383 176.870 -0.201 0.000 1.083 411 L CA 1.328 56.110 54.840 -0.095 0.000 0.752 411 L CB -0.539 41.512 42.059 -0.013 0.000 0.899 411 L HN 0.346 nan 8.230 nan 0.000 0.433 412 A N -1.446 121.191 122.820 -0.305 0.000 1.956 412 A HA -0.036 4.284 4.320 0.000 0.000 0.212 412 A C 1.274 178.378 177.584 -0.799 0.000 1.188 412 A CA 0.694 52.348 52.037 -0.638 0.000 0.675 412 A CB -0.117 18.432 19.000 -0.752 0.000 0.845 412 A HN 0.449 nan 8.150 nan 0.000 0.455 413 Y N -0.802 119.420 120.300 -0.129 0.000 2.675 413 Y HA 0.273 4.823 4.550 0.000 0.000 0.248 413 Y C 0.513 176.345 175.900 -0.114 0.000 1.161 413 Y CA -0.828 57.207 58.100 -0.108 0.000 1.203 413 Y CB -0.018 38.379 38.460 -0.106 0.000 1.262 413 Y HN 0.277 nan 8.280 nan 0.000 0.544 414 N N 1.417 120.090 118.700 -0.044 0.000 2.696 414 N HA -0.232 4.508 4.740 0.000 0.000 0.249 414 N C -0.587 174.852 175.510 -0.119 0.000 1.090 414 N CA 0.848 53.879 53.050 -0.031 0.000 0.716 414 N CB -0.632 37.984 38.487 0.215 0.000 1.020 414 N HN 0.481 nan 8.380 nan 0.000 0.548 415 K N 0.611 120.849 120.400 -0.270 0.000 2.268 415 K HA 0.300 4.620 4.320 0.000 0.000 0.276 415 K C -0.200 176.175 176.600 -0.375 0.000 1.080 415 K CA -0.106 56.074 56.287 -0.179 0.000 0.910 415 K CB 0.416 32.844 32.500 -0.119 0.000 1.163 415 K HN -0.011 nan 8.250 nan 0.000 0.465 416 F N 0.607 120.570 119.950 0.021 0.000 2.440 416 F HA 0.359 4.886 4.527 -0.000 0.000 0.328 416 F C 1.039 176.874 175.800 0.057 0.000 1.070 416 F CA -0.190 57.824 58.000 0.023 0.000 1.011 416 F CB 1.737 40.757 39.000 0.034 0.000 1.226 416 F HN 0.494 nan 8.300 nan 0.000 0.491 417 S N 0.265 116.113 115.700 0.246 0.000 2.703 417 S HA 0.434 4.904 4.470 0.000 0.000 0.273 417 S C 0.228 174.937 174.600 0.182 0.000 1.178 417 S CA -0.816 57.482 58.200 0.163 0.000 0.838 417 S CB 0.392 63.639 63.200 0.078 0.000 1.178 417 S HN 0.514 nan 8.310 nan 0.000 0.494 418 I N 1.414 122.073 120.570 0.149 0.000 2.286 418 I HA -0.132 4.038 4.170 0.000 0.000 0.248 418 I C 2.037 178.227 176.117 0.122 0.000 1.115 418 I CA 1.039 62.450 61.300 0.184 0.000 1.392 418 I CB -0.254 37.839 38.000 0.155 0.000 1.065 418 I HN 0.545 nan 8.210 nan 0.000 0.418 419 K N 0.674 121.107 120.400 0.057 0.000 2.209 419 K HA -0.107 4.213 4.320 0.000 0.000 0.204 419 K C 2.249 178.919 176.600 0.118 0.000 1.048 419 K CA 1.627 57.931 56.287 0.029 0.000 0.940 419 K CB -0.734 31.774 32.500 0.012 0.000 0.729 419 K HN 0.460 nan 8.250 nan 0.000 0.451 420 S N 1.500 117.285 115.700 0.141 0.000 2.355 420 S HA -0.151 4.319 4.470 0.000 0.000 0.222 420 S C 1.501 176.295 174.600 0.323 0.000 1.031 420 S CA 1.305 59.609 58.200 0.174 0.000 0.993 420 S CB -0.271 62.998 63.200 0.115 0.000 0.859 420 S HN 0.132 nan 8.310 nan 0.000 0.453 421 D N 1.496 122.112 120.400 0.359 0.000 2.149 421 D HA -0.039 4.601 4.640 0.000 0.000 0.198 421 D C 2.034 178.681 176.300 0.577 0.000 0.990 421 D CA 0.980 55.269 54.000 0.482 0.000 0.839 421 D CB -0.693 40.425 40.800 0.530 0.000 0.948 421 D HN 0.326 nan 8.370 nan 0.000 0.460 422 V N 0.705 120.806 119.914 0.312 0.000 2.392 422 V HA -0.226 3.894 4.120 0.000 0.000 0.249 422 V C 2.077 178.398 176.094 0.378 0.000 1.059 422 V CA 1.325 63.685 62.300 0.101 0.000 1.051 422 V CB -0.447 31.174 31.823 -0.337 0.000 0.658 422 V HN 0.434 nan 8.190 nan 0.000 0.455 423 W N 1.023 122.466 121.300 0.239 0.000 2.333 423 W HA -0.264 4.396 4.660 -0.000 0.000 0.316 423 W C 2.526 179.315 176.519 0.450 0.000 1.215 423 W CA 2.570 60.121 57.345 0.344 0.000 1.278 423 W CB -0.620 28.987 29.460 0.246 0.000 1.154 423 W HN 0.302 nan 8.180 nan 0.000 0.486 424 A N 0.400 123.683 122.820 0.771 0.000 1.883 424 A HA -0.279 4.041 4.320 0.000 0.000 0.217 424 A C 1.973 179.875 177.584 0.530 0.000 1.186 424 A CA 1.887 54.325 52.037 0.668 0.000 0.624 424 A CB -1.757 17.588 19.000 0.575 0.000 0.822 424 A HN 0.407 nan 8.150 nan 0.000 0.444 425 F N 1.292 121.475 119.950 0.388 0.000 2.087 425 F HA -0.165 4.362 4.527 0.000 0.000 0.299 425 F C 2.317 178.250 175.800 0.222 0.000 1.100 425 F CA 1.734 59.914 58.000 0.300 0.000 1.226 425 F CB -0.781 38.460 39.000 0.401 0.000 0.983 425 F HN 0.222 nan 8.300 nan 0.000 0.479 426 G N -0.018 108.905 108.800 0.205 0.000 2.556 426 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 426 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 426 G C 1.656 176.667 174.900 0.186 0.000 1.156 426 G CA 1.622 46.657 45.100 -0.108 0.000 0.766 426 G HN 0.393 nan 8.290 nan 0.000 0.583 427 V N 0.503 120.705 119.914 0.479 0.000 2.591 427 V HA -0.020 4.100 4.120 0.000 0.000 0.249 427 V C 2.577 178.864 176.094 0.322 0.000 1.053 427 V CA 1.193 63.738 62.300 0.409 0.000 1.068 427 V CB -0.300 31.618 31.823 0.157 0.000 0.689 427 V HN 0.326 nan 8.190 nan 0.000 0.462 428 L N 0.082 121.428 121.223 0.205 0.000 2.042 428 L HA -0.144 4.196 4.340 0.000 0.000 0.210 428 L C 2.156 178.970 176.870 -0.092 0.000 1.076 428 L CA 1.885 56.761 54.840 0.059 0.000 0.749 428 L CB -0.746 41.244 42.059 -0.115 0.000 0.893 428 L HN 0.215 nan 8.230 nan 0.000 0.432 429 L N -2.404 118.674 121.223 -0.241 0.000 2.093 429 L HA -0.239 4.101 4.340 0.000 0.000 0.208 429 L C 2.370 179.225 176.870 -0.025 0.000 1.085 429 L CA 1.436 56.145 54.840 -0.218 0.000 0.755 429 L CB -0.592 41.324 42.059 -0.239 0.000 0.904 429 L HN 0.481 nan 8.230 nan 0.000 0.435 430 W N 1.285 122.565 121.300 -0.033 0.000 2.388 430 W HA -0.167 4.493 4.660 -0.000 0.000 0.294 430 W C 2.379 178.905 176.519 0.013 0.000 1.212 430 W CA 1.406 58.778 57.345 0.044 0.000 1.271 430 W CB 0.099 29.657 29.460 0.164 0.000 1.126 430 W HN 0.087 nan 8.180 nan 0.000 0.535 431 E N -0.047 120.290 120.200 0.228 0.000 2.106 431 E HA -0.207 4.143 4.350 0.000 0.000 0.192 431 E C 2.094 178.634 176.600 -0.101 0.000 0.984 431 E CA 1.520 57.988 56.400 0.113 0.000 0.806 431 E CB -0.357 29.500 29.700 0.262 0.000 0.750 431 E HN 0.357 nan 8.360 nan 0.000 0.458 432 I N 1.217 121.704 120.570 -0.138 0.000 2.163 432 I HA -0.254 3.916 4.170 0.000 0.000 0.240 432 I C 2.598 178.473 176.117 -0.402 0.000 1.081 432 I CA 0.933 62.084 61.300 -0.249 0.000 1.353 432 I CB -0.339 37.527 38.000 -0.223 0.000 1.054 432 I HN 0.066 nan 8.210 nan 0.000 0.407 433 A N 0.582 123.201 122.820 -0.336 0.000 1.948 433 A HA -0.262 4.058 4.320 0.000 0.000 0.220 433 A C 2.194 179.554 177.584 -0.373 0.000 1.177 433 A CA 2.568 54.398 52.037 -0.345 0.000 0.636 433 A CB -1.277 17.552 19.000 -0.284 0.000 0.815 433 A HN 0.555 nan 8.150 nan 0.000 0.449 434 T N -6.014 108.257 114.554 -0.472 0.000 3.188 434 T HA 0.249 4.599 4.350 0.000 0.000 0.250 434 T C 0.271 174.942 174.700 -0.049 0.000 1.077 434 T CA 0.194 62.086 62.100 -0.347 0.000 0.967 434 T CB -0.783 67.654 68.868 -0.719 0.000 1.006 434 T HN 0.521 nan 8.240 nan 0.000 0.552 435 Y N 1.213 121.423 120.300 -0.149 0.000 3.396 435 Y HA -0.146 4.404 4.550 -0.000 0.000 0.214 435 Y C 1.427 177.303 175.900 -0.040 0.000 1.203 435 Y CA 0.907 58.961 58.100 -0.076 0.000 1.401 435 Y CB -2.156 36.263 38.460 -0.069 0.000 1.409 435 Y HN 0.740 nan 8.280 nan 0.000 0.594 436 G N -0.982 107.838 108.800 0.034 0.000 2.140 436 G HA2 -0.289 3.671 3.960 0.000 0.000 0.211 436 G HA3 -0.289 3.671 3.960 0.000 0.000 0.211 436 G C 0.181 175.154 174.900 0.123 0.000 1.013 436 G CA -0.141 45.013 45.100 0.092 0.000 0.705 436 G HN 0.383 nan 8.290 nan 0.000 0.508 437 M N 1.008 120.650 119.600 0.070 0.000 2.249 437 M HA 0.244 4.724 4.480 0.000 0.000 0.340 437 M C 1.303 177.813 176.300 0.351 0.000 1.166 437 M CA 0.339 55.737 55.300 0.164 0.000 1.115 437 M CB 0.884 33.542 32.600 0.098 0.000 1.606 437 M HN 0.268 nan 8.290 nan 0.000 0.448 438 S N 4.317 120.210 115.700 0.321 0.000 2.515 438 S HA 0.195 4.665 4.470 0.000 0.000 0.285 438 S C -2.114 172.648 174.600 0.270 0.000 1.265 438 S CA -1.443 56.950 58.200 0.322 0.000 1.079 438 S CB 0.215 63.562 63.200 0.244 0.000 0.877 438 S HN 0.316 nan 8.310 nan 0.000 0.493 439 P HA 0.038 nan 4.420 nan 0.000 0.269 439 P C -0.477 176.622 177.300 -0.336 0.000 1.217 439 P CA 0.098 62.880 63.100 -0.531 0.000 0.783 439 P CB -0.135 31.068 31.700 -0.827 0.000 0.898 440 Y N -2.535 117.458 120.300 -0.513 0.000 3.054 440 Y HA -0.186 4.364 4.550 0.000 0.000 0.210 440 Y C -1.383 174.451 175.900 -0.110 0.000 1.212 440 Y CA -0.202 57.739 58.100 -0.265 0.000 1.118 440 Y CB -2.582 35.737 38.460 -0.235 0.000 1.292 440 Y HN 0.373 nan 8.280 nan 0.000 0.533 441 P HA 0.157 nan 4.420 nan 0.000 0.264 441 P C 1.252 178.602 177.300 0.084 0.000 1.193 441 P CA 1.682 64.845 63.100 0.104 0.000 0.763 441 P CB 1.346 33.145 31.700 0.164 0.000 0.810 442 G N 2.869 111.710 108.800 0.069 0.000 2.225 442 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 442 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 442 G C 0.115 175.027 174.900 0.019 0.000 0.988 442 G CA -0.146 44.981 45.100 0.045 0.000 0.625 442 G HN 0.518 nan 8.290 nan 0.000 0.527 443 I N 1.617 122.196 120.570 0.014 0.000 2.365 443 I HA 0.345 4.515 4.170 0.000 0.000 0.291 443 I C 0.317 176.416 176.117 -0.031 0.000 1.004 443 I CA -0.642 60.638 61.300 -0.034 0.000 1.311 443 I CB 1.263 39.224 38.000 -0.065 0.000 1.401 443 I HN 0.145 nan 8.210 nan 0.000 0.491 444 D N 4.618 124.993 120.400 -0.043 0.000 2.382 444 D HA 0.126 4.766 4.640 0.000 0.000 0.245 444 D C 1.192 177.462 176.300 -0.049 0.000 1.120 444 D CA -0.146 53.836 54.000 -0.030 0.000 0.890 444 D CB 1.051 41.836 40.800 -0.026 0.000 1.201 444 D HN 0.401 nan 8.370 nan 0.000 0.433 445 L N 2.422 123.630 121.223 -0.025 0.000 2.081 445 L HA -0.216 4.124 4.340 0.000 0.000 0.212 445 L C 2.422 179.270 176.870 -0.035 0.000 1.080 445 L CA 1.283 56.106 54.840 -0.028 0.000 0.754 445 L CB -0.920 41.146 42.059 0.012 0.000 0.893 445 L HN 0.525 nan 8.230 nan 0.000 0.433 446 S N -0.851 114.832 115.700 -0.027 0.000 2.440 446 S HA -0.207 4.263 4.470 0.000 0.000 0.238 446 S C 1.804 176.384 174.600 -0.033 0.000 1.010 446 S CA 0.978 59.163 58.200 -0.026 0.000 0.972 446 S CB -0.171 63.016 63.200 -0.023 0.000 0.774 446 S HN 0.473 nan 8.310 nan 0.000 0.501 447 Q N 0.206 119.970 119.800 -0.060 0.000 2.378 447 Q HA 0.325 4.665 4.340 0.000 0.000 0.216 447 Q C 2.336 178.270 176.000 -0.111 0.000 0.892 447 Q CA 0.407 56.162 55.803 -0.079 0.000 0.931 447 Q CB -0.425 28.249 28.738 -0.106 0.000 1.086 447 Q HN 0.514 nan 8.270 nan 0.000 0.528 448 V N 0.729 120.550 119.914 -0.155 0.000 2.295 448 V HA -0.287 3.833 4.120 0.000 0.000 0.246 448 V C 2.055 178.058 176.094 -0.151 0.000 1.049 448 V CA 1.938 64.067 62.300 -0.285 0.000 1.024 448 V CB -0.729 30.847 31.823 -0.412 0.000 0.648 448 V HN 0.271 nan 8.190 nan 0.000 0.447 449 Y N 0.858 121.077 120.300 -0.135 0.000 2.081 449 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 449 Y C 2.726 178.622 175.900 -0.007 0.000 1.163 449 Y CA 2.461 60.531 58.100 -0.050 0.000 1.135 449 Y CB -0.188 38.247 38.460 -0.042 0.000 0.970 449 Y HN 0.323 nan 8.280 nan 0.000 0.498 450 E N -0.076 120.200 120.200 0.126 0.000 2.058 450 E HA -0.238 4.112 4.350 0.000 0.000 0.194 450 E C 2.223 178.798 176.600 -0.043 0.000 0.997 450 E CA 1.555 57.989 56.400 0.057 0.000 0.801 450 E CB -0.341 29.379 29.700 0.033 0.000 0.746 450 E HN 0.549 nan 8.360 nan 0.000 0.450 451 L N 0.461 121.647 121.223 -0.062 0.000 1.971 451 L HA -0.276 4.064 4.340 0.000 0.000 0.215 451 L C 2.656 179.549 176.870 0.038 0.000 1.072 451 L CA 1.290 56.105 54.840 -0.041 0.000 0.758 451 L CB -0.548 41.419 42.059 -0.152 0.000 0.889 451 L HN 0.249 nan 8.230 nan 0.000 0.433 452 L N -0.566 120.665 121.223 0.014 0.000 2.127 452 L HA -0.235 4.105 4.340 0.000 0.000 0.211 452 L C 2.521 179.363 176.870 -0.047 0.000 1.089 452 L CA 1.293 56.191 54.840 0.096 0.000 0.757 452 L CB -0.527 41.634 42.059 0.170 0.000 0.899 452 L HN 0.320 nan 8.230 nan 0.000 0.434 453 E N 0.385 120.414 120.200 -0.284 0.000 2.204 453 E HA -0.153 4.197 4.350 0.000 0.000 0.194 453 E C 1.006 177.350 176.600 -0.427 0.000 0.989 453 E CA 0.717 56.743 56.400 -0.624 0.000 0.824 453 E CB 0.326 29.776 29.700 -0.417 0.000 0.756 453 E HN 0.259 nan 8.360 nan 0.000 0.477 454 K N 0.838 121.119 120.400 -0.198 0.000 2.570 454 K HA 0.051 4.371 4.320 0.000 0.000 0.210 454 K C -0.484 176.087 176.600 -0.049 0.000 1.048 454 K CA 0.139 56.356 56.287 -0.116 0.000 1.167 454 K CB 0.626 33.092 32.500 -0.056 0.000 0.892 454 K HN 0.093 nan 8.250 nan 0.000 0.480 455 D N -0.071 120.293 120.400 -0.059 0.000 3.079 455 D HA -0.250 4.390 4.640 0.000 0.000 0.214 455 D C -0.196 176.146 176.300 0.070 0.000 1.145 455 D CA 0.862 54.870 54.000 0.014 0.000 0.958 455 D CB -1.676 39.120 40.800 -0.007 0.000 1.117 455 D HN 0.434 nan 8.370 nan 0.000 0.416 456 Y N 2.020 122.325 120.300 0.008 0.000 2.544 456 Y HA 0.209 4.759 4.550 0.000 0.000 0.330 456 Y C 0.689 176.624 175.900 0.059 0.000 1.136 456 Y CA 0.430 58.548 58.100 0.029 0.000 1.417 456 Y CB 0.431 38.896 38.460 0.009 0.000 1.229 456 Y HN -0.146 nan 8.280 nan 0.000 0.532 457 R N 6.140 126.261 120.500 -0.632 0.000 2.771 457 R HA 0.353 4.693 4.340 0.000 0.000 0.274 457 R C -0.783 175.093 176.300 -0.706 0.000 0.987 457 R CA -1.236 54.580 56.100 -0.473 0.000 0.908 457 R CB 1.743 32.003 30.300 -0.066 0.000 1.213 457 R HN 0.805 nan 8.270 nan 0.000 0.468 458 M N 1.940 121.253 119.600 -0.479 0.000 2.261 458 M HA -0.006 4.474 4.480 0.000 0.000 0.350 458 M C 0.510 176.869 176.300 0.099 0.000 1.343 458 M CA 1.027 56.158 55.300 -0.282 0.000 1.003 458 M CB 0.009 32.233 32.600 -0.627 0.000 1.848 458 M HN 0.281 nan 8.290 nan 0.000 0.456 459 E N 1.760 122.017 120.200 0.094 0.000 2.438 459 E HA 0.003 4.353 4.350 0.000 0.000 0.261 459 E C 0.052 176.727 176.600 0.126 0.000 1.103 459 E CA -0.015 56.441 56.400 0.093 0.000 0.959 459 E CB 0.493 30.228 29.700 0.059 0.000 0.958 459 E HN 0.422 nan 8.360 nan 0.000 0.447 460 R N 2.872 123.149 120.500 -0.372 0.000 2.484 460 R HA 0.057 4.397 4.340 0.000 0.000 0.293 460 R C -2.222 173.999 176.300 -0.131 0.000 1.023 460 R CA -1.149 54.612 56.100 -0.565 0.000 1.037 460 R CB 0.169 29.848 30.300 -1.036 0.000 0.951 460 R HN 0.191 nan 8.270 nan 0.000 0.418 461 P HA 0.004 nan 4.420 nan 0.000 0.272 461 P C -0.983 176.267 177.300 -0.084 0.000 1.223 461 P CA -0.129 62.921 63.100 -0.084 0.000 0.784 461 P CB 0.546 32.093 31.700 -0.254 0.000 0.923 462 E N 1.246 121.411 120.200 -0.059 0.000 2.529 462 E HA 0.149 4.499 4.350 0.000 0.000 0.259 462 E C 1.577 178.157 176.600 -0.032 0.000 0.966 462 E CA 1.436 57.811 56.400 -0.042 0.000 0.937 462 E CB -0.442 29.243 29.700 -0.025 0.000 0.923 462 E HN 0.799 nan 8.360 nan 0.000 0.468 463 G N 2.126 110.912 108.800 -0.023 0.000 2.217 463 G HA2 -0.316 3.644 3.960 0.000 0.000 0.246 463 G HA3 -0.316 3.644 3.960 0.000 0.000 0.246 463 G C 0.515 175.412 174.900 -0.005 0.000 0.990 463 G CA 0.047 45.146 45.100 -0.002 0.000 0.627 463 G HN 0.693 nan 8.290 nan 0.000 0.522 464 C N 3.663 122.948 119.300 -0.025 0.000 2.627 464 C HA 0.586 5.046 4.460 0.000 0.000 0.404 464 C C -1.119 173.876 174.990 0.008 0.000 1.340 464 C CA -1.653 57.359 59.018 -0.010 0.000 1.758 464 C CB -0.169 27.567 27.740 -0.006 0.000 2.501 464 C HN 0.397 nan 8.230 nan 0.000 0.588 465 P HA 0.042 nan 4.420 nan 0.000 0.265 465 P C 0.735 178.057 177.300 0.036 0.000 1.187 465 P CA 0.429 63.544 63.100 0.024 0.000 0.766 465 P CB 0.402 32.119 31.700 0.029 0.000 0.820 466 E N 2.577 122.792 120.200 0.026 0.000 2.097 466 E HA -0.292 4.058 4.350 0.000 0.000 0.196 466 E C 1.283 177.913 176.600 0.050 0.000 1.000 466 E CA 1.413 57.843 56.400 0.049 0.000 0.804 466 E CB 0.078 29.794 29.700 0.025 0.000 0.740 466 E HN 0.281 nan 8.360 nan 0.000 0.454 467 K N 0.026 120.426 120.400 0.000 0.000 2.097 467 K HA -0.082 4.238 4.320 0.000 0.000 0.205 467 K C 2.232 178.779 176.600 -0.088 0.000 1.050 467 K CA 0.854 57.110 56.287 -0.051 0.000 0.938 467 K CB -0.402 32.051 32.500 -0.078 0.000 0.718 467 K HN 0.131 nan 8.250 nan 0.000 0.442 468 V N 0.791 120.671 119.914 -0.056 0.000 2.343 468 V HA -0.257 3.863 4.120 0.000 0.000 0.247 468 V C 2.239 178.315 176.094 -0.030 0.000 1.051 468 V CA 1.629 63.903 62.300 -0.044 0.000 1.036 468 V CB -0.676 31.181 31.823 0.056 0.000 0.654 468 V HN 0.179 nan 8.190 nan 0.000 0.451 469 Y N 1.378 121.625 120.300 -0.088 0.000 2.181 469 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 469 Y C 2.528 178.342 175.900 -0.144 0.000 1.146 469 Y CA 1.956 59.993 58.100 -0.105 0.000 1.164 469 Y CB -0.249 38.178 38.460 -0.054 0.000 0.982 469 Y HN 0.371 nan 8.280 nan 0.000 0.515 470 E N -0.259 119.856 120.200 -0.142 0.000 2.171 470 E HA -0.264 4.086 4.350 0.000 0.000 0.197 470 E C 2.010 178.437 176.600 -0.289 0.000 0.997 470 E CA 1.432 57.706 56.400 -0.210 0.000 0.810 470 E CB -0.363 29.275 29.700 -0.104 0.000 0.738 470 E HN 0.434 nan 8.360 nan 0.000 0.467 471 L N 0.233 121.294 121.223 -0.270 0.000 2.072 471 L HA -0.096 4.244 4.340 0.000 0.000 0.205 471 L C 2.233 178.882 176.870 -0.367 0.000 1.079 471 L CA 1.308 56.000 54.840 -0.247 0.000 0.752 471 L CB -0.103 41.843 42.059 -0.189 0.000 0.906 471 L HN 0.142 nan 8.230 nan 0.000 0.436 472 M N -1.181 118.095 119.600 -0.540 0.000 2.082 472 M HA -0.244 4.236 4.480 0.000 0.000 0.258 472 M C 2.311 177.829 176.300 -1.304 0.000 1.069 472 M CA 1.621 56.297 55.300 -1.039 0.000 1.102 472 M CB -0.357 31.567 32.600 -1.127 0.000 1.336 472 M HN 0.179 nan 8.290 nan 0.000 0.404 473 R N -0.006 119.942 120.500 -0.920 0.000 2.075 473 R HA -0.003 4.337 4.340 0.000 0.000 0.232 473 R C 2.259 178.357 176.300 -0.337 0.000 1.126 473 R CA 1.444 57.211 56.100 -0.555 0.000 0.963 473 R CB -1.266 28.782 30.300 -0.421 0.000 0.858 473 R HN 0.426 nan 8.270 nan 0.000 0.435 474 A N 1.287 123.922 122.820 -0.309 0.000 1.881 474 A HA -0.272 4.048 4.320 0.000 0.000 0.219 474 A C 2.640 180.110 177.584 -0.190 0.000 1.215 474 A CA 2.147 54.067 52.037 -0.196 0.000 0.648 474 A CB -1.306 17.589 19.000 -0.176 0.000 0.832 474 A HN 0.453 nan 8.150 nan 0.000 0.455 475 C N -2.521 116.600 119.300 -0.298 0.000 2.403 475 C HA -0.149 4.311 4.460 0.000 0.000 0.279 475 C C 1.746 176.609 174.990 -0.211 0.000 1.269 475 C CA 0.379 59.249 59.018 -0.248 0.000 1.774 475 C CB -1.537 25.998 27.740 -0.341 0.000 1.993 475 C HN 0.791 nan 8.230 nan 0.000 0.496 476 W N 0.664 121.682 121.300 -0.470 0.000 3.391 476 W HA 0.284 4.944 4.660 0.000 0.000 0.372 476 W C 0.552 176.924 176.519 -0.245 0.000 1.171 476 W CA -0.489 56.313 57.345 -0.905 0.000 1.862 476 W CB -1.221 27.643 29.460 -0.993 0.000 1.048 476 W HN 0.387 nan 8.180 nan 0.000 0.726 477 Q N 0.357 120.261 119.800 0.173 0.000 2.300 477 Q HA -0.115 4.225 4.340 0.000 0.000 0.280 477 Q C 1.506 177.768 176.000 0.437 0.000 1.033 477 Q CA 0.110 56.069 55.803 0.259 0.000 0.903 477 Q CB 0.785 29.614 28.738 0.152 0.000 1.195 477 Q HN 0.357 nan 8.270 nan 0.000 0.386 478 W N 4.044 125.502 121.300 0.264 0.000 2.302 478 W HA -0.257 4.403 4.660 0.000 0.000 0.320 478 W C 0.185 176.795 176.519 0.152 0.000 1.241 478 W CA 1.315 58.791 57.345 0.218 0.000 1.264 478 W CB 0.236 29.765 29.460 0.115 0.000 1.154 478 W HN 0.639 nan 8.180 nan 0.000 0.483 479 N N -0.056 118.752 118.700 0.179 0.000 2.472 479 N HA 0.094 4.834 4.740 0.000 0.000 0.277 479 N C -1.811 173.715 175.510 0.027 0.000 1.081 479 N CA -1.038 52.043 53.050 0.051 0.000 0.973 479 N CB 1.607 40.161 38.487 0.112 0.000 1.105 479 N HN -0.268 nan 8.380 nan 0.000 0.470 480 P HA -0.172 nan 4.420 nan 0.000 0.216 480 P C 1.053 178.356 177.300 0.004 0.000 1.150 480 P CA 1.158 64.254 63.100 -0.007 0.000 0.837 480 P CB 0.087 31.761 31.700 -0.042 0.000 0.786 481 S N -0.908 114.793 115.700 0.001 0.000 2.419 481 S HA -0.175 4.295 4.470 0.000 0.000 0.233 481 S C 1.554 176.158 174.600 0.007 0.000 1.016 481 S CA 1.411 59.612 58.200 0.001 0.000 0.974 481 S CB -1.264 61.938 63.200 0.002 0.000 0.786 481 S HN 0.094 nan 8.310 nan 0.000 0.492 482 D N 1.481 121.896 120.400 0.025 0.000 2.312 482 D HA 0.063 4.703 4.640 0.000 0.000 0.211 482 D C 0.775 177.081 176.300 0.010 0.000 0.964 482 D CA 0.558 54.574 54.000 0.027 0.000 0.877 482 D CB -0.132 40.702 40.800 0.057 0.000 0.924 482 D HN 0.526 nan 8.370 nan 0.000 0.515 483 R N 1.393 121.897 120.500 0.007 0.000 2.459 483 R HA 0.270 4.610 4.340 0.000 0.000 0.281 483 R C -2.129 174.132 176.300 -0.065 0.000 1.050 483 R CA -1.443 54.645 56.100 -0.020 0.000 1.055 483 R CB 0.549 30.852 30.300 0.005 0.000 1.045 483 R HN 0.014 nan 8.270 nan 0.000 0.495 484 P HA -0.041 nan 4.420 nan 0.000 0.271 484 P C -0.541 176.649 177.300 -0.183 0.000 1.233 484 P CA -0.225 62.806 63.100 -0.114 0.000 0.789 484 P CB 0.644 32.277 31.700 -0.112 0.000 0.951 485 S N -0.143 115.471 115.700 -0.144 0.000 2.603 485 S HA 0.186 4.656 4.470 0.000 0.000 0.268 485 S C 1.039 175.520 174.600 -0.198 0.000 1.317 485 S CA -0.352 57.748 58.200 -0.167 0.000 1.012 485 S CB -0.159 63.012 63.200 -0.048 0.000 0.926 485 S HN 0.223 nan 8.310 nan 0.000 0.539 486 F N 0.843 120.761 119.950 -0.054 0.000 2.269 486 F HA 0.051 4.577 4.527 -0.000 0.000 0.301 486 F C 2.624 178.404 175.800 -0.034 0.000 1.082 486 F CA 0.931 58.872 58.000 -0.099 0.000 1.360 486 F CB -1.189 37.736 39.000 -0.126 0.000 1.041 486 F HN 0.779 nan 8.300 nan 0.000 0.512 487 A N 0.040 122.949 122.820 0.149 0.000 1.873 487 A HA -0.180 4.140 4.320 0.000 0.000 0.215 487 A C 2.172 179.829 177.584 0.122 0.000 1.186 487 A CA 1.594 53.706 52.037 0.125 0.000 0.616 487 A CB -0.771 18.279 19.000 0.084 0.000 0.823 487 A HN 0.378 nan 8.150 nan 0.000 0.442 488 E N -0.309 119.928 120.200 0.061 0.000 2.086 488 E HA -0.232 4.118 4.350 0.000 0.000 0.200 488 E C 1.897 178.523 176.600 0.044 0.000 1.012 488 E CA 1.553 57.972 56.400 0.032 0.000 0.812 488 E CB -0.379 29.312 29.700 -0.014 0.000 0.743 488 E HN 0.697 nan 8.360 nan 0.000 0.453 489 I N 0.195 120.800 120.570 0.058 0.000 2.142 489 I HA -0.302 3.868 4.170 0.000 0.000 0.240 489 I C 2.602 178.878 176.117 0.265 0.000 1.078 489 I CA 1.661 63.028 61.300 0.111 0.000 1.343 489 I CB -0.305 37.726 38.000 0.052 0.000 1.046 489 I HN 0.170 nan 8.210 nan 0.000 0.405 490 H N 0.458 119.633 119.070 0.176 0.000 2.387 490 H HA -0.257 4.299 4.556 -0.000 0.000 0.299 490 H C 2.174 177.616 175.328 0.190 0.000 1.099 490 H CA 2.126 58.297 56.048 0.205 0.000 1.315 490 H CB -0.010 29.818 29.762 0.111 0.000 1.380 490 H HN 0.245 nan 8.280 nan 0.000 0.513 491 Q N 0.475 120.352 119.800 0.127 0.000 2.030 491 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 491 Q C 2.473 178.462 176.000 -0.018 0.000 0.986 491 Q CA 2.136 57.962 55.803 0.039 0.000 0.843 491 Q CB -0.801 27.978 28.738 0.069 0.000 0.904 491 Q HN 0.571 nan 8.270 nan 0.000 0.420 492 A N -0.522 122.275 122.820 -0.038 0.000 1.927 492 A HA -0.208 4.112 4.320 0.000 0.000 0.220 492 A C 1.920 179.386 177.584 -0.197 0.000 1.185 492 A CA 1.861 53.803 52.037 -0.158 0.000 0.639 492 A CB -1.039 17.795 19.000 -0.277 0.000 0.820 492 A HN 0.517 nan 8.150 nan 0.000 0.451 493 F N -0.474 119.457 119.950 -0.032 0.000 2.234 493 F HA 0.009 4.536 4.527 -0.000 0.000 0.296 493 F C 2.339 178.134 175.800 -0.008 0.000 1.089 493 F CA 1.202 59.196 58.000 -0.009 0.000 1.343 493 F CB -0.380 38.619 39.000 -0.001 0.000 1.040 493 F HN 0.294 nan 8.300 nan 0.000 0.498 494 E N 0.082 120.300 120.200 0.029 0.000 2.013 494 E HA -0.238 4.112 4.350 0.000 0.000 0.202 494 E C 2.105 178.751 176.600 0.077 0.000 1.018 494 E CA 2.378 58.793 56.400 0.024 0.000 0.834 494 E CB -0.391 29.252 29.700 -0.095 0.000 0.770 494 E HN 0.265 nan 8.360 nan 0.000 0.459 495 T N 1.311 115.879 114.554 0.024 0.000 2.594 495 T HA -0.294 4.056 4.350 0.000 0.000 0.266 495 T C 1.934 176.646 174.700 0.021 0.000 1.070 495 T CA 2.202 64.307 62.100 0.009 0.000 1.166 495 T CB -0.322 68.534 68.868 -0.020 0.000 0.862 495 T HN 0.188 nan 8.240 nan 0.000 0.436 496 M N -0.149 119.473 119.600 0.037 0.000 2.059 496 M HA 0.015 4.495 4.480 0.000 0.000 0.259 496 M C 2.152 178.531 176.300 0.133 0.000 1.072 496 M CA 1.648 56.985 55.300 0.062 0.000 1.117 496 M CB -0.589 32.040 32.600 0.049 0.000 1.320 496 M HN 0.203 nan 8.290 nan 0.000 0.408 497 F N 1.439 121.437 119.950 0.080 0.000 2.449 497 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 497 F C 1.194 177.020 175.800 0.043 0.000 1.092 497 F CA 0.738 58.789 58.000 0.085 0.000 1.446 497 F CB -0.065 39.015 39.000 0.134 0.000 1.084 497 F HN 0.134 nan 8.300 nan 0.000 0.567 498 Q N 0.000 119.735 119.800 -0.109 0.000 2.315 498 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 498 Q CA 0.000 55.700 55.803 -0.171 0.000 1.022 498 Q CB 0.000 28.682 28.738 -0.094 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481