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 3dk7_1_A DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LKXXXXEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IIIEFMTYGN LLDYLRECNR DATA SEQUENCE QEVSAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT XTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDPSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQESSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 233 D HA 0.000 nan 4.640 nan 0.000 0.175 233 D C 0.000 176.338 176.300 0.063 0.000 2.045 233 D CA 0.000 54.062 54.000 0.103 0.000 0.868 233 D CB 0.000 40.912 40.800 0.186 0.000 0.688 234 K N -0.452 119.925 120.400 -0.038 0.000 2.439 234 K HA 0.099 4.419 4.320 -0.000 0.000 0.197 234 K C 1.630 178.127 176.600 -0.171 0.000 1.041 234 K CA 1.074 57.270 56.287 -0.152 0.000 0.970 234 K CB -1.196 31.129 32.500 -0.292 0.000 0.773 234 K HN 0.503 nan 8.250 nan 0.000 0.479 235 W N 0.596 121.933 121.300 0.062 0.000 2.576 235 W HA 0.180 4.840 4.660 -0.000 0.000 0.270 235 W C 0.920 177.475 176.519 0.061 0.000 1.255 235 W CA -0.180 57.202 57.345 0.061 0.000 1.314 235 W CB 0.410 29.896 29.460 0.044 0.000 1.101 235 W HN 0.255 nan 8.180 nan 0.000 0.595 236 E N 1.923 122.277 120.200 0.256 0.000 2.376 236 E HA 0.157 4.507 4.350 -0.000 0.000 0.266 236 E C 0.016 176.700 176.600 0.140 0.000 1.009 236 E CA 0.441 56.947 56.400 0.177 0.000 0.902 236 E CB 0.119 29.901 29.700 0.136 0.000 0.972 236 E HN 0.115 nan 8.360 nan 0.000 0.439 237 M N 1.174 120.844 119.600 0.117 0.000 2.683 237 M HA 0.559 5.039 4.480 -0.000 0.000 0.274 237 M C -0.689 175.648 176.300 0.061 0.000 1.272 237 M CA -1.136 54.222 55.300 0.097 0.000 0.833 237 M CB 1.599 34.256 32.600 0.094 0.000 1.708 237 M HN 0.041 nan 8.290 nan 0.000 0.463 238 E N 1.144 121.379 120.200 0.058 0.000 2.354 238 E HA 0.243 4.593 4.350 -0.000 0.000 0.269 238 E C 0.291 176.901 176.600 0.017 0.000 1.036 238 E CA -0.041 56.376 56.400 0.028 0.000 0.876 238 E CB 1.497 31.221 29.700 0.041 0.000 1.009 238 E HN 0.642 nan 8.360 nan 0.000 0.416 239 R N 0.482 120.958 120.500 -0.040 0.000 2.120 239 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 239 R C 2.048 178.392 176.300 0.074 0.000 1.123 239 R CA 1.776 57.852 56.100 -0.039 0.000 0.975 239 R CB -0.249 29.873 30.300 -0.297 0.000 0.866 239 R HN 0.601 nan 8.270 nan 0.000 0.446 240 T N -1.608 112.966 114.554 0.033 0.000 3.035 240 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 240 T C 1.117 175.863 174.700 0.076 0.000 1.109 240 T CA 1.025 63.153 62.100 0.047 0.000 1.119 240 T CB -0.061 68.823 68.868 0.027 0.000 0.900 240 T HN 0.025 nan 8.240 nan 0.000 0.503 241 D N 0.914 121.367 120.400 0.088 0.000 2.219 241 D HA 0.066 4.706 4.640 -0.000 0.000 0.205 241 D C 0.443 176.814 176.300 0.119 0.000 0.970 241 D CA 0.596 54.679 54.000 0.139 0.000 0.851 241 D CB -0.022 40.866 40.800 0.146 0.000 0.943 241 D HN 0.407 nan 8.370 nan 0.000 0.488 242 I N 0.877 121.481 120.570 0.056 0.000 2.377 242 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 242 I C 0.092 176.239 176.117 0.049 0.000 0.987 242 I CA -0.289 61.027 61.300 0.026 0.000 1.185 242 I CB 1.493 39.457 38.000 -0.060 0.000 1.341 242 I HN -0.340 nan 8.210 nan 0.000 0.455 243 T N 6.692 121.268 114.554 0.037 0.000 2.733 243 T HA 0.423 4.772 4.350 -0.000 0.000 0.294 243 T C 0.468 175.154 174.700 -0.022 0.000 0.956 243 T CA -0.598 61.512 62.100 0.017 0.000 0.987 243 T CB 0.804 69.687 68.868 0.026 0.000 0.920 243 T HN 0.266 nan 8.240 nan 0.000 0.470 244 M N 3.521 123.091 119.600 -0.051 0.000 2.217 244 M HA 0.380 4.860 4.480 -0.000 0.000 0.354 244 M C 0.486 176.762 176.300 -0.041 0.000 1.225 244 M CA 0.011 55.252 55.300 -0.097 0.000 1.137 244 M CB 0.952 33.434 32.600 -0.196 0.000 1.576 244 M HN 0.608 nan 8.290 nan 0.000 0.461 245 K N 0.746 121.148 120.400 0.004 0.000 2.066 245 K HA 0.590 4.910 4.320 -0.000 0.000 0.261 245 K C 0.302 176.986 176.600 0.140 0.000 0.992 245 K CA -0.287 56.026 56.287 0.044 0.000 1.309 245 K CB 0.424 32.932 32.500 0.014 0.000 2.459 245 K HN 0.781 nan 8.250 nan 0.000 0.942 246 H N 0.910 120.065 119.070 0.143 0.000 2.495 246 H HA 0.344 4.900 4.556 -0.000 0.000 0.350 246 H C -0.593 174.852 175.328 0.196 0.000 1.202 246 H CA -0.433 55.724 56.048 0.182 0.000 1.322 246 H CB 0.676 30.495 29.762 0.095 0.000 1.544 246 H HN 0.317 nan 8.280 nan 0.000 0.565 247 K N 0.895 121.326 120.400 0.051 0.000 2.484 247 K HA 0.244 4.564 4.320 -0.000 0.000 0.280 247 K C -0.281 176.289 176.600 -0.051 0.000 1.013 247 K CA 0.145 56.277 56.287 -0.258 0.000 1.029 247 K CB -0.271 32.053 32.500 -0.293 0.000 0.902 247 K HN 0.609 nan 8.250 nan 0.000 0.481 248 L N 1.252 122.471 121.223 -0.006 0.000 2.387 248 L HA 0.692 5.032 4.340 -0.000 0.000 0.266 248 L C 0.937 177.888 176.870 0.136 0.000 1.059 248 L CA 0.018 54.933 54.840 0.125 0.000 0.801 248 L CB 0.825 43.028 42.059 0.239 0.000 1.223 248 L HN 0.685 nan 8.230 nan 0.000 0.456 249 G N -0.442 108.454 108.800 0.160 0.000 2.203 249 G HA2 0.075 4.035 3.960 -0.000 0.000 0.263 249 G HA3 0.075 4.035 3.960 -0.000 0.000 0.263 249 G C 1.018 175.919 174.900 0.001 0.000 1.012 249 G CA 0.577 45.760 45.100 0.138 0.000 0.749 249 G HN 2.225 nan 8.290 nan 0.000 0.512 250 G N -1.263 107.543 108.800 0.010 0.000 2.168 250 G HA2 0.235 4.195 3.960 -0.000 0.000 0.257 250 G HA3 0.235 4.195 3.960 -0.000 0.000 0.257 250 G C 1.938 176.808 174.900 -0.051 0.000 0.997 250 G CA 0.929 46.017 45.100 -0.020 0.000 0.708 250 G HN 2.617 nan 8.290 nan 0.000 0.520 251 G N -0.838 107.925 108.800 -0.061 0.000 2.143 251 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 251 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 251 G C 1.153 175.989 174.900 -0.107 0.000 0.981 251 G CA 1.390 46.442 45.100 -0.081 0.000 0.665 251 G HN 1.859 nan 8.290 nan 0.000 0.528 252 Q N -0.999 118.678 119.800 -0.205 0.000 2.297 252 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 252 Q C 1.744 177.531 176.000 -0.356 0.000 0.962 252 Q CA 1.385 56.988 55.803 -0.333 0.000 0.879 252 Q CB -0.213 28.230 28.738 -0.491 0.000 0.947 252 Q HN 0.656 nan 8.270 nan 0.000 0.462 253 Y N 0.705 121.006 120.300 0.001 0.000 2.493 253 Y HA 0.357 4.907 4.550 -0.000 0.000 0.275 253 Y C 1.391 177.298 175.900 0.012 0.000 1.183 253 Y CA -0.109 58.009 58.100 0.030 0.000 1.258 253 Y CB 0.692 39.197 38.460 0.074 0.000 1.108 253 Y HN 0.368 nan 8.280 nan 0.000 0.521 254 G N 0.791 109.633 108.800 0.069 0.000 2.509 254 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.259 254 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.259 254 G C -0.043 174.850 174.900 -0.012 0.000 1.169 254 G CA -0.334 44.782 45.100 0.027 0.000 0.953 254 G HN 0.214 nan 8.290 nan 0.000 0.563 255 E N 1.055 121.264 120.200 0.015 0.000 2.515 255 E HA 0.354 4.704 4.350 -0.000 0.000 0.315 255 E C 0.108 176.752 176.600 0.073 0.000 1.523 255 E CA 0.191 56.617 56.400 0.043 0.000 1.704 255 E CB 0.093 29.897 29.700 0.173 0.000 1.395 255 E HN 0.468 nan 8.360 nan 0.000 0.490 256 V N 2.002 121.885 119.914 -0.051 0.000 2.384 256 V HA 0.304 4.424 4.120 -0.000 0.000 0.287 256 V C -0.516 175.533 176.094 -0.075 0.000 1.020 256 V CA -0.754 61.595 62.300 0.081 0.000 0.850 256 V CB 0.433 32.377 31.823 0.202 0.000 0.987 256 V HN 0.212 nan 8.190 nan 0.000 0.436 257 Y N 1.454 121.810 120.300 0.093 0.000 2.509 257 Y HA 0.465 5.015 4.550 -0.000 0.000 0.341 257 Y C 0.454 176.405 175.900 0.085 0.000 1.038 257 Y CA -0.917 57.224 58.100 0.067 0.000 1.089 257 Y CB 1.531 39.988 38.460 -0.005 0.000 1.241 257 Y HN 0.631 nan 8.280 nan 0.000 0.468 258 E N 0.758 121.096 120.200 0.230 0.000 2.383 258 E HA 0.512 4.862 4.350 -0.000 0.000 0.264 258 E C -0.371 176.251 176.600 0.036 0.000 1.050 258 E CA -0.075 56.380 56.400 0.092 0.000 0.896 258 E CB 0.643 30.328 29.700 -0.024 0.000 0.982 258 E HN 0.878 nan 8.360 nan 0.000 0.424 259 G N 1.162 109.939 108.800 -0.039 0.000 2.692 259 G HA2 0.464 4.424 3.960 -0.000 0.000 0.291 259 G HA3 0.464 4.424 3.960 -0.000 0.000 0.291 259 G C -1.580 173.304 174.900 -0.027 0.000 1.423 259 G CA -0.579 44.498 45.100 -0.038 0.000 0.843 259 G HN 0.432 nan 8.290 nan 0.000 0.486 260 V N 0.882 120.804 119.914 0.014 0.000 2.409 260 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 260 V C -0.919 175.288 176.094 0.187 0.000 1.020 260 V CA -0.828 61.519 62.300 0.078 0.000 0.848 260 V CB 1.757 33.610 31.823 0.051 0.000 0.990 260 V HN 0.698 nan 8.190 nan 0.000 0.430 261 W N 5.489 126.822 121.300 0.054 0.000 2.422 261 W HA 0.370 5.030 4.660 -0.000 0.000 0.349 261 W C 1.055 177.635 176.519 0.102 0.000 1.062 261 W CA -1.272 56.138 57.345 0.109 0.000 1.497 261 W CB 0.506 30.070 29.460 0.174 0.000 1.407 261 W HN 0.687 nan 8.180 nan 0.000 0.393 262 K N 3.116 123.751 120.400 0.393 0.000 2.063 262 K HA -0.226 4.093 4.320 -0.000 0.000 0.208 262 K C 1.980 178.613 176.600 0.056 0.000 1.048 262 K CA 1.644 58.037 56.287 0.177 0.000 0.928 262 K CB 0.205 32.785 32.500 0.132 0.000 0.713 262 K HN 0.321 nan 8.250 nan 0.000 0.442 263 K N -0.017 120.382 120.400 -0.002 0.000 2.059 263 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 263 K C 1.664 177.967 176.600 -0.496 0.000 1.050 263 K CA 1.816 57.896 56.287 -0.344 0.000 0.927 263 K CB -0.180 31.937 32.500 -0.639 0.000 0.714 263 K HN 0.283 nan 8.250 nan 0.000 0.447 264 Y N 0.171 120.302 120.300 -0.282 0.000 2.458 264 Y HA 0.134 4.684 4.550 -0.000 0.000 0.256 264 Y C 0.436 176.267 175.900 -0.116 0.000 1.159 264 Y CA -0.320 57.625 58.100 -0.258 0.000 1.261 264 Y CB 0.539 38.736 38.460 -0.438 0.000 1.119 264 Y HN -0.100 nan 8.280 nan 0.000 0.524 265 S N 1.235 116.967 115.700 0.053 0.000 3.559 265 S HA -0.211 4.259 4.470 -0.000 0.000 0.369 265 S C -0.510 174.137 174.600 0.079 0.000 0.987 265 S CA 0.404 58.639 58.200 0.058 0.000 1.187 265 S CB -1.513 61.701 63.200 0.023 0.000 0.914 265 S HN 0.362 nan 8.310 nan 0.000 0.480 266 L N 1.470 122.775 121.223 0.136 0.000 2.333 266 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 266 L C 0.180 177.130 176.870 0.134 0.000 1.004 266 L CA 0.067 54.987 54.840 0.133 0.000 0.820 266 L CB 1.698 43.848 42.059 0.152 0.000 1.247 266 L HN 0.129 nan 8.230 nan 0.000 0.416 267 T N 5.009 119.588 114.554 0.042 0.000 2.799 267 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 267 T C -0.011 174.711 174.700 0.036 0.000 0.947 267 T CA 0.035 62.095 62.100 -0.066 0.000 1.141 267 T CB 0.339 69.042 68.868 -0.275 0.000 0.891 267 T HN 0.574 nan 8.240 nan 0.000 0.533 268 V N 0.469 120.415 119.914 0.054 0.000 3.126 268 V HA 1.020 5.140 4.120 -0.000 0.000 0.314 268 V C -0.315 175.898 176.094 0.199 0.000 1.138 268 V CA -1.626 60.777 62.300 0.172 0.000 1.034 268 V CB 1.683 33.604 31.823 0.164 0.000 1.075 268 V HN 0.923 nan 8.190 nan 0.000 0.442 269 A N 1.079 124.055 122.820 0.259 0.000 2.324 269 A HA 0.887 5.207 4.320 -0.000 0.000 0.330 269 A C -0.701 176.974 177.584 0.151 0.000 1.165 269 A CA -0.684 51.507 52.037 0.256 0.000 0.813 269 A CB 1.510 20.653 19.000 0.238 0.000 1.197 269 A HN 1.419 nan 8.150 nan 0.000 0.484 270 V N 2.500 122.501 119.914 0.145 0.000 2.525 270 V HA 0.347 4.467 4.120 -0.000 0.000 0.299 270 V C -0.084 176.112 176.094 0.171 0.000 1.034 270 V CA -0.711 61.626 62.300 0.062 0.000 0.863 270 V CB 1.663 33.360 31.823 -0.211 0.000 0.999 270 V HN 0.928 nan 8.190 nan 0.000 0.423 271 K N 3.025 123.549 120.400 0.206 0.000 2.227 271 K HA 0.635 4.955 4.320 -0.000 0.000 0.280 271 K C -0.245 176.547 176.600 0.321 0.000 1.041 271 K CA -0.151 56.240 56.287 0.174 0.000 0.905 271 K CB 1.027 33.387 32.500 -0.233 0.000 1.068 271 K HN 0.837 nan 8.250 nan 0.000 0.470 272 T N 2.756 117.474 114.554 0.274 0.000 2.927 272 T HA 0.440 4.790 4.350 -0.000 0.000 0.286 272 T C -1.210 173.451 174.700 -0.064 0.000 1.040 272 T CA -0.822 61.389 62.100 0.184 0.000 1.010 272 T CB 1.195 70.155 68.868 0.153 0.000 1.177 272 T HN 0.379 nan 8.240 nan 0.000 0.546 273 L N 1.103 122.168 121.223 -0.263 0.000 2.372 273 L HA 0.685 5.025 4.340 -0.000 0.000 0.274 273 L C 0.095 176.878 176.870 -0.144 0.000 0.988 273 L CA -0.326 54.312 54.840 -0.337 0.000 0.833 273 L CB 0.321 41.980 42.059 -0.666 0.000 1.236 273 L HN 0.867 nan 8.230 nan 0.000 0.410 280 V N 3.303 123.223 119.914 0.010 0.000 2.287 280 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 280 V C 2.056 178.139 176.094 -0.018 0.000 1.053 280 V CA 2.000 64.300 62.300 -0.001 0.000 1.027 280 V CB -0.268 31.565 31.823 0.017 0.000 0.646 280 V HN 0.564 nan 8.190 nan 0.000 0.447 281 E N 0.037 120.223 120.200 -0.024 0.000 2.110 281 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 281 E C 2.180 178.764 176.600 -0.026 0.000 0.988 281 E CA 1.178 57.555 56.400 -0.039 0.000 0.804 281 E CB -0.236 29.444 29.700 -0.032 0.000 0.745 281 E HN 0.711 nan 8.360 nan 0.000 0.458 282 E N 0.002 120.200 120.200 -0.003 0.000 2.072 282 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 282 E C 1.903 178.503 176.600 -0.001 0.000 0.985 282 E CA 0.651 57.047 56.400 -0.007 0.000 0.801 282 E CB -0.259 29.439 29.700 -0.003 0.000 0.750 282 E HN 0.164 nan 8.360 nan 0.000 0.452 283 F N 1.376 121.259 119.950 -0.112 0.000 2.134 283 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 283 F C 1.909 177.615 175.800 -0.157 0.000 1.097 283 F CA 1.255 59.176 58.000 -0.131 0.000 1.264 283 F CB 0.021 38.952 39.000 -0.115 0.000 1.001 283 F HN -0.081 nan 8.300 nan 0.000 0.479 284 L N 0.055 121.262 121.223 -0.027 0.000 2.156 284 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 284 L C 2.460 179.234 176.870 -0.159 0.000 1.095 284 L CA 1.302 56.056 54.840 -0.143 0.000 0.770 284 L CB -0.645 41.304 42.059 -0.182 0.000 0.914 284 L HN 0.112 nan 8.230 nan 0.000 0.439 285 K N 0.466 120.791 120.400 -0.125 0.000 2.097 285 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 285 K C 1.878 178.396 176.600 -0.137 0.000 1.050 285 K CA 1.114 57.338 56.287 -0.105 0.000 0.938 285 K CB 0.116 32.575 32.500 -0.068 0.000 0.718 285 K HN 0.307 nan 8.250 nan 0.000 0.442 286 E N 0.140 120.223 120.200 -0.195 0.000 2.038 286 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 286 E C 1.991 178.446 176.600 -0.242 0.000 1.000 286 E CA 1.296 57.562 56.400 -0.222 0.000 0.803 286 E CB -0.188 29.317 29.700 -0.325 0.000 0.750 286 E HN 0.431 nan 8.360 nan 0.000 0.448 287 A N 1.395 124.023 122.820 -0.321 0.000 1.940 287 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 287 A C 2.362 179.799 177.584 -0.245 0.000 1.176 287 A CA 1.884 53.753 52.037 -0.280 0.000 0.631 287 A CB -0.584 18.263 19.000 -0.256 0.000 0.814 287 A HN 0.313 nan 8.150 nan 0.000 0.446 288 A N -0.763 121.946 122.820 -0.185 0.000 1.898 288 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 288 A C 2.211 179.718 177.584 -0.129 0.000 1.181 288 A CA 1.649 53.602 52.037 -0.139 0.000 0.620 288 A CB -0.811 18.140 19.000 -0.083 0.000 0.819 288 A HN 0.380 nan 8.150 nan 0.000 0.442 289 V N 0.015 119.862 119.914 -0.111 0.000 2.427 289 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 289 V C 2.583 178.566 176.094 -0.186 0.000 1.051 289 V CA 2.090 64.345 62.300 -0.075 0.000 1.048 289 V CB -0.697 31.104 31.823 -0.036 0.000 0.666 289 V HN 0.561 nan 8.190 nan 0.000 0.456 290 M N -0.718 118.736 119.600 -0.244 0.000 2.296 290 M HA -0.161 4.319 4.480 -0.000 0.000 0.265 290 M C 2.120 178.180 176.300 -0.399 0.000 1.064 290 M CA 1.504 56.621 55.300 -0.305 0.000 1.109 290 M CB -0.451 31.981 32.600 -0.280 0.000 1.396 290 M HN 0.246 nan 8.290 nan 0.000 0.430 291 K N 0.397 120.509 120.400 -0.480 0.000 2.280 291 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 291 K C 1.389 177.879 176.600 -0.183 0.000 1.047 291 K CA 1.056 56.958 56.287 -0.641 0.000 0.942 291 K CB -0.022 32.119 32.500 -0.598 0.000 0.739 291 K HN 0.472 nan 8.250 nan 0.000 0.457 292 E N 0.505 120.648 120.200 -0.096 0.000 2.447 292 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 292 E C 0.097 176.734 176.600 0.062 0.000 1.028 292 E CA -0.059 56.372 56.400 0.053 0.000 0.876 292 E CB 0.163 29.951 29.700 0.146 0.000 0.885 292 E HN 0.280 nan 8.360 nan 0.000 0.500 293 I N -1.575 118.959 120.570 -0.060 0.000 2.353 293 I HA 0.549 4.719 4.170 -0.000 0.000 0.293 293 I C -0.400 175.736 176.117 0.032 0.000 0.992 293 I CA -0.628 60.677 61.300 0.008 0.000 1.268 293 I CB 1.372 39.267 38.000 -0.175 0.000 1.387 293 I HN -0.294 nan 8.210 nan 0.000 0.478 294 K N 4.924 125.364 120.400 0.067 0.000 2.687 294 K HA 0.569 4.889 4.320 -0.000 0.000 0.249 294 K C -1.629 174.799 176.600 -0.288 0.000 0.994 294 K CA -0.676 55.581 56.287 -0.050 0.000 0.913 294 K CB 0.586 33.117 32.500 0.050 0.000 1.202 294 K HN 0.983 nan 8.250 nan 0.000 0.460 295 H N 4.012 122.816 119.070 -0.443 0.000 3.086 295 H HA 0.352 4.908 4.556 -0.000 0.000 0.353 295 H C -2.413 172.728 175.328 -0.311 0.000 1.134 295 H CA -1.509 54.208 56.048 -0.551 0.000 1.248 295 H CB 2.926 32.125 29.762 -0.939 0.000 1.878 295 H HN 0.340 nan 8.280 nan 0.000 0.527 296 P HA -0.078 nan 4.420 nan 0.000 0.223 296 P C -0.036 177.167 177.300 -0.162 0.000 1.144 296 P CA 1.146 64.057 63.100 -0.315 0.000 0.783 296 P CB 0.344 31.832 31.700 -0.353 0.000 0.771 297 N N -1.179 117.532 118.700 0.019 0.000 2.235 297 N HA 0.236 4.976 4.740 -0.000 0.000 0.231 297 N C -0.251 175.245 175.510 -0.023 0.000 1.177 297 N CA -0.136 52.929 53.050 0.026 0.000 0.874 297 N CB 0.320 38.833 38.487 0.043 0.000 1.097 297 N HN 0.079 nan 8.380 nan 0.000 0.518 298 L N 0.912 122.111 121.223 -0.041 0.000 2.362 298 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 298 L C -0.208 176.580 176.870 -0.137 0.000 0.998 298 L CA -1.191 53.580 54.840 -0.116 0.000 0.820 298 L CB 2.278 44.256 42.059 -0.136 0.000 1.270 298 L HN -0.150 nan 8.230 nan 0.000 0.415 299 V N 2.523 122.333 119.914 -0.174 0.000 2.539 299 V HA -0.115 4.005 4.120 -0.000 0.000 0.300 299 V C 0.384 176.377 176.094 -0.170 0.000 1.019 299 V CA 0.243 62.428 62.300 -0.192 0.000 1.160 299 V CB 0.607 32.263 31.823 -0.279 0.000 0.901 299 V HN 0.716 nan 8.190 nan 0.000 0.481 300 Q N 4.155 123.889 119.800 -0.111 0.000 2.286 300 Q HA 0.383 4.723 4.340 -0.000 0.000 0.257 300 Q C -0.703 175.271 176.000 -0.042 0.000 0.941 300 Q CA -0.337 55.430 55.803 -0.060 0.000 0.912 300 Q CB 1.303 30.037 28.738 -0.007 0.000 1.192 300 Q HN 0.656 nan 8.270 nan 0.000 0.410 301 L N 4.712 125.895 121.223 -0.066 0.000 2.456 301 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 301 L C -0.255 176.727 176.870 0.187 0.000 1.189 301 L CA 0.777 55.576 54.840 -0.069 0.000 0.846 301 L CB 0.415 42.257 42.059 -0.360 0.000 1.111 301 L HN 0.971 nan 8.230 nan 0.000 0.475 302 L N 3.769 125.124 121.223 0.219 0.000 2.577 302 L HA 0.535 4.875 4.340 -0.000 0.000 0.225 302 L C 0.836 177.952 176.870 0.409 0.000 1.053 302 L CA 0.326 55.381 54.840 0.359 0.000 0.866 302 L CB 0.155 42.391 42.059 0.295 0.000 1.132 302 L HN 0.810 nan 8.230 nan 0.000 0.486 303 G N -0.075 108.885 108.800 0.268 0.000 2.356 303 G HA2 0.474 4.434 3.960 -0.000 0.000 0.294 303 G HA3 0.474 4.434 3.960 -0.000 0.000 0.294 303 G C -1.890 173.097 174.900 0.145 0.000 1.423 303 G CA -0.034 45.228 45.100 0.269 0.000 0.806 303 G HN -0.124 nan 8.290 nan 0.000 0.527 304 V N -3.662 116.355 119.914 0.171 0.000 3.007 304 V HA 0.799 4.919 4.120 -0.000 0.000 0.311 304 V C -0.509 175.681 176.094 0.160 0.000 1.120 304 V CA -1.144 61.245 62.300 0.147 0.000 0.980 304 V CB 1.513 33.395 31.823 0.099 0.000 1.033 304 V HN 1.225 nan 8.190 nan 0.000 0.429 305 C N 2.556 121.973 119.300 0.195 0.000 2.362 305 C HA 0.685 5.145 4.460 -0.000 0.000 0.309 305 C C 1.160 176.311 174.990 0.268 0.000 1.110 305 C CA 0.333 59.438 59.018 0.145 0.000 1.485 305 C CB -0.244 27.491 27.740 -0.008 0.000 1.949 305 C HN 1.098 nan 8.230 nan 0.000 0.419 306 T N -2.724 111.982 114.554 0.254 0.000 3.170 306 T HA 0.202 4.552 4.350 -0.000 0.000 0.288 306 T C 1.481 176.364 174.700 0.304 0.000 0.992 306 T CA 0.412 62.698 62.100 0.311 0.000 0.909 306 T CB 0.065 68.991 68.868 0.096 0.000 1.133 306 T HN 0.579 nan 8.240 nan 0.000 0.530 307 R N 1.113 121.760 120.500 0.244 0.000 2.066 307 R HA 0.674 5.014 4.340 -0.000 0.000 0.224 307 R C 1.105 177.519 176.300 0.191 0.000 1.122 307 R CA 1.406 57.608 56.100 0.170 0.000 0.974 307 R CB -1.115 29.236 30.300 0.084 0.000 0.871 307 R HN 0.848 nan 8.270 nan 0.000 0.435 308 E N 0.526 120.777 120.200 0.085 0.000 2.356 308 E HA 0.616 4.966 4.350 -0.000 0.000 0.275 308 E C -3.090 173.144 176.600 -0.610 0.000 0.904 308 E CA -2.091 54.234 56.400 -0.125 0.000 0.757 308 E CB 1.858 31.486 29.700 -0.119 0.000 1.232 308 E HN 0.290 nan 8.360 nan 0.000 0.442 309 P HA 0.297 nan 4.420 nan 0.000 0.271 309 P C -2.281 174.658 177.300 -0.602 0.000 1.218 309 P CA -0.760 61.673 63.100 -1.111 0.000 0.780 309 P CB 0.123 31.400 31.700 -0.705 0.000 0.901 310 P HA 0.247 nan 4.420 nan 0.000 0.279 310 P C -0.958 175.955 177.300 -0.645 0.000 1.239 310 P CA -0.149 62.605 63.100 -0.576 0.000 0.789 310 P CB 0.472 31.987 31.700 -0.309 0.000 0.933 311 F N 1.291 121.124 119.950 -0.194 0.000 2.384 311 F HA 0.361 4.888 4.527 -0.000 0.000 0.338 311 F C 0.661 176.575 175.800 0.190 0.000 1.103 311 F CA -0.235 57.727 58.000 -0.064 0.000 1.157 311 F CB 0.738 39.748 39.000 0.016 0.000 1.167 311 F HN 0.225 nan 8.300 nan 0.000 0.529 312 Y N 2.710 123.199 120.300 0.315 0.000 2.409 312 Y HA 0.583 5.133 4.550 -0.000 0.000 0.343 312 Y C -0.254 175.803 175.900 0.262 0.000 0.973 312 Y CA -1.255 56.993 58.100 0.247 0.000 1.064 312 Y CB 2.082 40.598 38.460 0.094 0.000 1.207 312 Y HN 0.289 nan 8.280 nan 0.000 0.452 313 I N 5.237 126.033 120.570 0.377 0.000 2.354 313 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 313 I C -0.802 175.407 176.117 0.153 0.000 1.007 313 I CA -0.423 60.979 61.300 0.170 0.000 1.167 313 I CB 1.126 39.138 38.000 0.020 0.000 1.320 313 I HN 0.397 nan 8.210 nan 0.000 0.458 314 I N 7.902 128.523 120.570 0.085 0.000 2.315 314 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 314 I C 0.003 176.143 176.117 0.039 0.000 1.006 314 I CA -0.347 60.964 61.300 0.019 0.000 1.265 314 I CB 0.766 38.696 38.000 -0.117 0.000 1.387 314 I HN 0.455 nan 8.210 nan 0.000 0.475 315 I N 2.337 122.941 120.570 0.057 0.000 3.074 315 I HA 0.533 4.703 4.170 -0.000 0.000 0.310 315 I C -0.305 175.851 176.117 0.065 0.000 1.153 315 I CA -1.124 60.194 61.300 0.029 0.000 0.993 315 I CB 1.862 39.822 38.000 -0.066 0.000 1.237 315 I HN 0.602 nan 8.210 nan 0.000 0.443 316 E N 2.223 122.450 120.200 0.046 0.000 2.415 316 E HA 0.093 4.443 4.350 -0.000 0.000 0.262 316 E C -1.477 175.176 176.600 0.088 0.000 1.038 316 E CA -0.307 56.141 56.400 0.081 0.000 0.921 316 E CB 0.904 30.626 29.700 0.036 0.000 0.950 316 E HN 0.540 nan 8.360 nan 0.000 0.438 317 F N 3.467 123.416 119.950 -0.002 0.000 2.410 317 F HA 0.263 4.790 4.527 -0.000 0.000 0.349 317 F C -0.354 175.433 175.800 -0.022 0.000 1.117 317 F CA -1.023 56.970 58.000 -0.012 0.000 1.104 317 F CB 1.064 40.071 39.000 0.012 0.000 1.122 317 F HN 0.380 nan 8.300 nan 0.000 0.483 318 M N 6.397 125.624 119.600 -0.622 0.000 2.055 318 M HA 0.140 4.620 4.480 -0.000 0.000 0.347 318 M C 1.226 177.223 176.300 -0.505 0.000 1.123 318 M CA -0.232 54.824 55.300 -0.406 0.000 1.035 318 M CB 0.766 33.175 32.600 -0.317 0.000 1.484 318 M HN 0.772 nan 8.290 nan 0.000 0.428 319 T N -0.683 113.776 114.554 -0.158 0.000 2.881 319 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 319 T C 1.085 175.655 174.700 -0.217 0.000 1.068 319 T CA 1.382 63.438 62.100 -0.073 0.000 1.131 319 T CB -0.345 68.498 68.868 -0.043 0.000 0.871 319 T HN 0.591 nan 8.240 nan 0.000 0.479 320 Y N 2.162 122.424 120.300 -0.063 0.000 2.493 320 Y HA 0.459 5.009 4.550 -0.000 0.000 0.275 320 Y C 1.887 177.789 175.900 0.003 0.000 1.183 320 Y CA -0.205 57.898 58.100 0.005 0.000 1.258 320 Y CB -0.287 38.156 38.460 -0.028 0.000 1.108 320 Y HN 0.600 nan 8.280 nan 0.000 0.521 321 G N 1.432 110.231 108.800 -0.002 0.000 2.562 321 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.250 321 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.250 321 G C -0.266 174.647 174.900 0.021 0.000 1.269 321 G CA -0.151 44.951 45.100 0.004 0.000 0.919 321 G HN 0.565 nan 8.290 nan 0.000 0.574 322 N N -0.239 118.519 118.700 0.096 0.000 2.463 322 N HA 0.505 5.245 4.740 -0.000 0.000 0.270 322 N C 1.175 176.758 175.510 0.121 0.000 1.205 322 N CA -0.063 53.045 53.050 0.097 0.000 0.974 322 N CB 1.109 39.702 38.487 0.176 0.000 1.197 322 N HN 0.950 nan 8.380 nan 0.000 0.504 323 L N 0.503 121.776 121.223 0.082 0.000 2.141 323 L HA 0.073 4.413 4.340 -0.000 0.000 0.209 323 L C 1.729 178.701 176.870 0.170 0.000 1.094 323 L CA 1.185 56.092 54.840 0.111 0.000 0.763 323 L CB -0.945 41.132 42.059 0.030 0.000 0.908 323 L HN 0.761 nan 8.230 nan 0.000 0.437 324 L N -0.406 120.903 121.223 0.144 0.000 1.970 324 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 324 L C 2.103 179.067 176.870 0.156 0.000 1.071 324 L CA 2.079 57.009 54.840 0.150 0.000 0.751 324 L CB -0.960 41.185 42.059 0.143 0.000 0.889 324 L HN 0.298 nan 8.230 nan 0.000 0.432 325 D N -1.693 118.801 120.400 0.156 0.000 2.117 325 D HA -0.253 4.387 4.640 -0.000 0.000 0.197 325 D C 2.030 178.434 176.300 0.174 0.000 0.987 325 D CA 1.577 55.666 54.000 0.148 0.000 0.829 325 D CB -0.343 40.542 40.800 0.142 0.000 0.961 325 D HN 0.476 nan 8.370 nan 0.000 0.460 326 Y N 1.398 121.757 120.300 0.099 0.000 2.128 326 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 326 Y C 2.269 178.235 175.900 0.110 0.000 1.154 326 Y CA 1.410 59.574 58.100 0.108 0.000 1.149 326 Y CB -0.399 38.117 38.460 0.093 0.000 0.976 326 Y HN -0.087 nan 8.280 nan 0.000 0.505 327 L N -0.457 120.867 121.223 0.168 0.000 2.093 327 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 327 L C 2.575 179.523 176.870 0.131 0.000 1.085 327 L CA 1.374 56.297 54.840 0.138 0.000 0.755 327 L CB -0.473 41.667 42.059 0.135 0.000 0.904 327 L HN 0.137 nan 8.230 nan 0.000 0.435 328 R N 0.068 120.628 120.500 0.101 0.000 2.096 328 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 328 R C 1.685 177.994 176.300 0.016 0.000 1.127 328 R CA 1.289 57.432 56.100 0.072 0.000 0.968 328 R CB -0.090 30.259 30.300 0.081 0.000 0.861 328 R HN 0.437 nan 8.270 nan 0.000 0.440 329 E N -0.181 120.012 120.200 -0.011 0.000 2.474 329 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 329 E C 0.467 177.007 176.600 -0.100 0.000 1.039 329 E CA -0.217 56.161 56.400 -0.036 0.000 0.881 329 E CB 0.364 30.066 29.700 0.003 0.000 0.970 329 E HN 0.359 nan 8.360 nan 0.000 0.486 330 C N 0.862 120.060 119.300 -0.170 0.000 2.580 330 C HA 0.307 4.767 4.460 -0.000 0.000 0.371 330 C C 0.624 175.530 174.990 -0.140 0.000 1.308 330 C CA -1.373 57.501 59.018 -0.241 0.000 2.428 330 C CB 0.204 27.734 27.740 -0.350 0.000 2.529 330 C HN 0.144 nan 8.230 nan 0.000 0.657 331 N N 1.080 119.716 118.700 -0.106 0.000 2.402 331 N HA 0.186 4.926 4.740 -0.000 0.000 0.252 331 N C 1.074 176.541 175.510 -0.070 0.000 1.118 331 N CA -0.009 52.998 53.050 -0.071 0.000 0.945 331 N CB 0.123 38.594 38.487 -0.026 0.000 1.147 331 N HN 0.705 nan 8.380 nan 0.000 0.495 332 R N 1.786 122.205 120.500 -0.135 0.000 2.237 332 R HA -0.051 4.289 4.340 -0.000 0.000 0.219 332 R C 1.055 177.321 176.300 -0.057 0.000 1.080 332 R CA 0.794 56.795 56.100 -0.166 0.000 0.995 332 R CB 0.224 30.277 30.300 -0.411 0.000 0.875 332 R HN 0.637 nan 8.270 nan 0.000 0.462 333 Q N 0.412 120.186 119.800 -0.044 0.000 2.123 333 Q HA -0.149 4.191 4.340 -0.000 0.000 0.199 333 Q C 1.796 177.807 176.000 0.017 0.000 0.966 333 Q CA 1.204 57.000 55.803 -0.012 0.000 0.845 333 Q CB 0.057 28.787 28.738 -0.013 0.000 0.907 333 Q HN 0.492 nan 8.270 nan 0.000 0.439 334 E N 0.295 120.513 120.200 0.029 0.000 2.021 334 E HA -0.059 4.291 4.350 -0.000 0.000 0.189 334 E C 0.168 176.794 176.600 0.044 0.000 0.980 334 E CA 0.517 56.959 56.400 0.070 0.000 0.803 334 E CB 0.473 30.239 29.700 0.110 0.000 0.766 334 E HN 0.006 nan 8.360 nan 0.000 0.449 335 V N 3.647 123.582 119.914 0.034 0.000 2.149 335 V HA 0.040 4.160 4.120 -0.000 0.000 0.245 335 V C 0.395 176.552 176.094 0.105 0.000 1.349 335 V CA 0.013 62.312 62.300 -0.002 0.000 1.289 335 V CB -0.507 31.365 31.823 0.082 0.000 1.401 335 V HN 0.250 nan 8.190 nan 0.000 0.501 336 S N 2.950 118.678 115.700 0.047 0.000 2.694 336 S HA 0.653 5.123 4.470 -0.000 0.000 0.278 336 S C 1.649 176.295 174.600 0.077 0.000 1.152 336 S CA -0.018 58.234 58.200 0.086 0.000 1.010 336 S CB 1.496 64.725 63.200 0.049 0.000 1.104 336 S HN 0.590 nan 8.310 nan 0.000 0.547 337 A N 0.148 123.014 122.820 0.078 0.000 1.917 337 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 337 A C 2.252 179.881 177.584 0.074 0.000 1.182 337 A CA 1.880 53.953 52.037 0.060 0.000 0.633 337 A CB -1.401 17.633 19.000 0.057 0.000 0.819 337 A HN 0.995 nan 8.150 nan 0.000 0.448 338 V N -0.314 119.655 119.914 0.092 0.000 2.515 338 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 338 V C 2.387 178.611 176.094 0.216 0.000 1.058 338 V CA 2.188 64.588 62.300 0.166 0.000 1.064 338 V CB -0.279 31.617 31.823 0.122 0.000 0.675 338 V HN 0.340 nan 8.190 nan 0.000 0.461 339 V N 0.188 120.161 119.914 0.098 0.000 2.358 339 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 339 V C 2.399 178.499 176.094 0.009 0.000 1.047 339 V CA 2.155 64.476 62.300 0.037 0.000 1.035 339 V CB -0.587 31.116 31.823 -0.201 0.000 0.658 339 V HN 0.495 nan 8.190 nan 0.000 0.452 340 L N -0.742 120.459 121.223 -0.036 0.000 2.042 340 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 340 L C 2.451 179.277 176.870 -0.072 0.000 1.076 340 L CA 1.540 56.316 54.840 -0.107 0.000 0.749 340 L CB -0.604 41.355 42.059 -0.167 0.000 0.893 340 L HN 0.308 nan 8.230 nan 0.000 0.432 341 L N -1.489 119.764 121.223 0.050 0.000 2.046 341 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 341 L C 2.686 179.549 176.870 -0.012 0.000 1.077 341 L CA 1.199 56.113 54.840 0.124 0.000 0.747 341 L CB -0.582 41.670 42.059 0.320 0.000 0.896 341 L HN 0.218 nan 8.230 nan 0.000 0.432 342 Y N 0.626 120.780 120.300 -0.245 0.000 2.181 342 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 342 Y C 2.472 178.148 175.900 -0.373 0.000 1.146 342 Y CA 1.554 59.285 58.100 -0.614 0.000 1.164 342 Y CB -0.277 37.880 38.460 -0.505 0.000 0.982 342 Y HN 0.091 nan 8.280 nan 0.000 0.515 343 M N -0.622 118.772 119.600 -0.344 0.000 2.132 343 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 343 M C 2.474 178.572 176.300 -0.338 0.000 1.065 343 M CA 1.562 56.635 55.300 -0.378 0.000 1.122 343 M CB -0.584 31.873 32.600 -0.239 0.000 1.365 343 M HN 0.323 nan 8.290 nan 0.000 0.411 344 A N 0.235 122.837 122.820 -0.363 0.000 1.933 344 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 344 A C 2.217 179.547 177.584 -0.423 0.000 1.175 344 A CA 2.191 53.919 52.037 -0.515 0.000 0.628 344 A CB -1.141 17.283 19.000 -0.960 0.000 0.814 344 A HN 0.466 nan 8.150 nan 0.000 0.444 345 T N 0.040 114.402 114.554 -0.320 0.000 2.777 345 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 345 T C 2.055 176.742 174.700 -0.023 0.000 1.040 345 T CA 1.686 63.735 62.100 -0.086 0.000 1.141 345 T CB -0.263 68.554 68.868 -0.086 0.000 0.868 345 T HN 0.630 nan 8.240 nan 0.000 0.444 346 Q N 0.260 119.933 119.800 -0.212 0.000 2.050 346 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 346 Q C 2.370 178.303 176.000 -0.111 0.000 0.980 346 Q CA 1.290 56.977 55.803 -0.194 0.000 0.840 346 Q CB -0.387 28.122 28.738 -0.382 0.000 0.898 346 Q HN 0.516 nan 8.270 nan 0.000 0.424 347 I N 0.729 121.235 120.570 -0.106 0.000 2.252 347 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 347 I C 2.599 178.677 176.117 -0.065 0.000 1.102 347 I CA 1.321 62.593 61.300 -0.047 0.000 1.385 347 I CB -0.392 37.639 38.000 0.051 0.000 1.064 347 I HN 0.211 nan 8.210 nan 0.000 0.414 348 S N -0.675 115.025 115.700 0.000 0.000 2.419 348 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 348 S C 2.120 176.632 174.600 -0.146 0.000 1.016 348 S CA 1.422 59.540 58.200 -0.136 0.000 0.974 348 S CB -0.520 62.721 63.200 0.068 0.000 0.786 348 S HN 0.407 nan 8.310 nan 0.000 0.492 349 S N 1.895 117.531 115.700 -0.106 0.000 2.355 349 S HA 0.051 4.520 4.470 -0.000 0.000 0.222 349 S C 2.177 176.542 174.600 -0.393 0.000 1.031 349 S CA 1.162 59.159 58.200 -0.338 0.000 0.993 349 S CB -0.943 62.187 63.200 -0.116 0.000 0.859 349 S HN 0.791 nan 8.310 nan 0.000 0.453 350 A N 1.709 124.283 122.820 -0.409 0.000 1.902 350 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 350 A C 2.216 179.520 177.584 -0.467 0.000 1.181 350 A CA 1.704 53.358 52.037 -0.639 0.000 0.623 350 A CB -0.561 18.230 19.000 -0.349 0.000 0.818 350 A HN 0.540 nan 8.150 nan 0.000 0.443 351 M N -0.722 118.564 119.600 -0.524 0.000 2.200 351 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 351 M C 1.965 177.922 176.300 -0.571 0.000 1.066 351 M CA 1.499 56.313 55.300 -0.809 0.000 1.127 351 M CB -1.352 30.218 32.600 -1.716 0.000 1.379 351 M HN 0.700 nan 8.290 nan 0.000 0.420 352 E N -0.442 119.558 120.200 -0.333 0.000 2.110 352 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 352 E C 2.069 178.628 176.600 -0.067 0.000 0.988 352 E CA 1.214 57.558 56.400 -0.093 0.000 0.804 352 E CB -0.202 29.445 29.700 -0.087 0.000 0.745 352 E HN 0.487 nan 8.360 nan 0.000 0.458 353 Y N 1.236 121.374 120.300 -0.270 0.000 2.145 353 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 353 Y C 1.936 177.785 175.900 -0.086 0.000 1.145 353 Y CA 1.810 59.791 58.100 -0.198 0.000 1.148 353 Y CB -0.279 37.933 38.460 -0.414 0.000 0.981 353 Y HN 0.018 nan 8.280 nan 0.000 0.507 354 L N 0.170 121.314 121.223 -0.132 0.000 2.046 354 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 354 L C 2.571 179.432 176.870 -0.015 0.000 1.077 354 L CA 1.899 56.707 54.840 -0.052 0.000 0.747 354 L CB -0.712 41.349 42.059 0.003 0.000 0.896 354 L HN 0.324 nan 8.230 nan 0.000 0.432 355 E N 0.821 121.012 120.200 -0.016 0.000 2.058 355 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 355 E C 2.235 178.827 176.600 -0.013 0.000 0.997 355 E CA 1.530 57.960 56.400 0.049 0.000 0.801 355 E CB 0.085 29.873 29.700 0.147 0.000 0.746 355 E HN 0.300 nan 8.360 nan 0.000 0.450 356 K N 0.156 120.523 120.400 -0.055 0.000 2.097 356 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 356 K C 1.519 178.044 176.600 -0.125 0.000 1.050 356 K CA 1.100 57.343 56.287 -0.072 0.000 0.938 356 K CB 0.180 32.645 32.500 -0.058 0.000 0.718 356 K HN -0.155 nan 8.250 nan 0.000 0.442 357 K N 1.008 121.291 120.400 -0.194 0.000 2.437 357 K HA 0.119 4.439 4.320 -0.000 0.000 0.198 357 K C -0.590 175.826 176.600 -0.308 0.000 1.024 357 K CA 0.069 56.234 56.287 -0.204 0.000 1.148 357 K CB 0.227 32.589 32.500 -0.230 0.000 0.860 357 K HN 0.208 nan 8.250 nan 0.000 0.515 358 N N 0.433 118.990 118.700 -0.238 0.000 2.727 358 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 358 N C -1.134 174.079 175.510 -0.494 0.000 1.040 358 N CA 0.983 53.854 53.050 -0.299 0.000 0.712 358 N CB -1.477 36.826 38.487 -0.307 0.000 0.912 358 N HN 0.122 nan 8.380 nan 0.000 0.545 359 F N 0.071 119.974 119.950 -0.078 0.000 2.579 359 F HA 0.683 5.210 4.527 -0.000 0.000 0.324 359 F C 0.687 176.481 175.800 -0.011 0.000 1.058 359 F CA -0.928 57.038 58.000 -0.055 0.000 0.944 359 F CB 1.955 40.907 39.000 -0.079 0.000 1.245 359 F HN -0.030 nan 8.300 nan 0.000 0.477 360 I N 1.597 122.305 120.570 0.230 0.000 2.647 360 I HA 0.255 4.425 4.170 -0.000 0.000 0.295 360 I C -0.075 176.138 176.117 0.160 0.000 1.078 360 I CA -0.357 61.051 61.300 0.180 0.000 1.048 360 I CB 1.754 39.840 38.000 0.144 0.000 1.239 360 I HN 0.732 nan 8.210 nan 0.000 0.421 361 H N 6.620 125.743 119.070 0.088 0.000 2.337 361 H HA 0.230 4.786 4.556 -0.000 0.000 0.311 361 H C 0.729 176.088 175.328 0.053 0.000 1.054 361 H CA 1.675 57.754 56.048 0.051 0.000 1.385 361 H CB 0.589 30.373 29.762 0.036 0.000 1.437 361 H HN 0.717 nan 8.280 nan 0.000 0.553 362 R N -0.532 120.147 120.500 0.297 0.000 3.840 362 R HA -0.154 4.186 4.340 -0.000 0.000 0.464 362 R C -0.646 175.796 176.300 0.236 0.000 0.986 362 R CA 1.130 57.341 56.100 0.186 0.000 1.305 362 R CB -1.417 28.826 30.300 -0.095 0.000 1.950 362 R HN 0.324 nan 8.270 nan 0.000 0.526 363 D N 0.301 120.972 120.400 0.451 0.000 3.078 363 D HA 0.163 4.803 4.640 -0.000 0.000 0.363 363 D C -1.189 175.283 176.300 0.287 0.000 1.391 363 D CA -0.366 53.829 54.000 0.326 0.000 0.754 363 D CB 0.331 41.249 40.800 0.198 0.000 1.238 363 D HN -0.035 nan 8.370 nan 0.000 0.500 364 L N 1.611 122.944 121.223 0.182 0.000 2.360 364 L HA 0.676 5.015 4.340 -0.000 0.000 0.276 364 L C -0.165 176.757 176.870 0.088 0.000 1.121 364 L CA 0.285 55.113 54.840 -0.021 0.000 0.845 364 L CB 0.610 42.701 42.059 0.053 0.000 1.143 364 L HN 0.276 nan 8.230 nan 0.000 0.452 365 A N 3.556 126.377 122.820 0.002 0.000 2.567 365 A HA 0.655 4.975 4.320 -0.000 0.000 0.291 365 A C 0.376 177.981 177.584 0.035 0.000 1.048 365 A CA -0.097 51.937 52.037 -0.005 0.000 0.661 365 A CB 0.088 18.764 19.000 -0.539 0.000 1.288 365 A HN 0.871 nan 8.150 nan 0.000 0.424 366 A N 0.605 123.503 122.820 0.130 0.000 1.972 366 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 366 A C 1.934 179.561 177.584 0.072 0.000 1.169 366 A CA 1.998 54.095 52.037 0.099 0.000 0.635 366 A CB -0.632 18.459 19.000 0.153 0.000 0.810 366 A HN 1.139 nan 8.150 nan 0.000 0.446 367 R N -0.809 119.721 120.500 0.051 0.000 2.193 367 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 367 R C 0.287 176.675 176.300 0.146 0.000 1.110 367 R CA 1.588 57.732 56.100 0.073 0.000 0.988 367 R CB -0.431 29.861 30.300 -0.013 0.000 0.871 367 R HN 0.337 nan 8.270 nan 0.000 0.458 368 N N -0.025 118.718 118.700 0.073 0.000 2.214 368 N HA 0.127 4.867 4.740 -0.000 0.000 0.214 368 N C -0.899 174.603 175.510 -0.013 0.000 1.132 368 N CA -0.118 52.975 53.050 0.072 0.000 0.856 368 N CB 0.619 39.167 38.487 0.101 0.000 1.020 368 N HN 0.145 nan 8.380 nan 0.000 0.509 369 C N 1.045 120.331 119.300 -0.022 0.000 2.376 369 C HA 0.619 5.079 4.460 -0.000 0.000 0.335 369 C C 0.232 175.177 174.990 -0.076 0.000 1.229 369 C CA -0.880 58.097 59.018 -0.069 0.000 1.867 369 C CB 0.658 28.358 27.740 -0.067 0.000 2.319 369 C HN 0.181 nan 8.230 nan 0.000 0.515 370 L N 2.550 123.697 121.223 -0.128 0.000 2.354 370 L HA 0.780 5.120 4.340 -0.000 0.000 0.269 370 L C -0.711 176.058 176.870 -0.168 0.000 1.005 370 L CA -0.632 54.120 54.840 -0.148 0.000 0.819 370 L CB 1.599 43.533 42.059 -0.209 0.000 1.311 370 L HN 0.323 nan 8.230 nan 0.000 0.423 371 V N 0.983 120.796 119.914 -0.169 0.000 2.459 371 V HA 0.727 4.847 4.120 -0.000 0.000 0.295 371 V C 0.488 176.513 176.094 -0.114 0.000 1.029 371 V CA -0.363 61.794 62.300 -0.238 0.000 0.874 371 V CB 1.400 32.925 31.823 -0.496 0.000 0.985 371 V HN 0.913 nan 8.190 nan 0.000 0.438 372 G N 2.737 111.469 108.800 -0.114 0.000 2.795 372 G HA2 0.613 4.573 3.960 -0.000 0.000 0.267 372 G HA3 0.613 4.573 3.960 -0.000 0.000 0.267 372 G C -0.635 174.260 174.900 -0.009 0.000 1.362 372 G CA -0.611 44.505 45.100 0.027 0.000 1.048 372 G HN 0.620 nan 8.290 nan 0.000 0.547 373 E N 0.604 120.854 120.200 0.082 0.000 2.415 373 E HA 0.152 4.502 4.350 -0.000 0.000 0.262 373 E C 0.125 176.630 176.600 -0.158 0.000 1.038 373 E CA 0.204 56.596 56.400 -0.012 0.000 0.921 373 E CB 0.231 29.989 29.700 0.097 0.000 0.950 373 E HN 0.420 nan 8.360 nan 0.000 0.438 374 N N 3.356 121.875 118.700 -0.301 0.000 2.758 374 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 374 N C -0.833 174.546 175.510 -0.219 0.000 1.076 374 N CA 1.056 53.913 53.050 -0.322 0.000 0.696 374 N CB -1.377 37.054 38.487 -0.094 0.000 0.979 374 N HN 0.677 nan 8.380 nan 0.000 0.550 375 H N -4.047 114.974 119.070 -0.082 0.000 2.958 375 H HA -0.209 4.347 4.556 -0.000 0.000 0.274 375 H C 0.624 175.873 175.328 -0.132 0.000 1.184 375 H CA 1.033 57.028 56.048 -0.089 0.000 1.143 375 H CB -1.647 28.186 29.762 0.119 0.000 1.297 375 H HN 0.461 nan 8.280 nan 0.000 0.356 376 L N 1.200 122.375 121.223 -0.081 0.000 2.462 376 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 376 L C 0.045 176.791 176.870 -0.207 0.000 1.166 376 L CA 0.102 54.861 54.840 -0.135 0.000 0.880 376 L CB 0.771 42.779 42.059 -0.084 0.000 1.142 376 L HN 0.066 nan 8.230 nan 0.000 0.473 377 V N 5.799 125.565 119.914 -0.246 0.000 2.540 377 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 377 V C -0.241 175.740 176.094 -0.187 0.000 1.035 377 V CA -0.855 61.310 62.300 -0.225 0.000 0.873 377 V CB 1.709 33.387 31.823 -0.243 0.000 0.992 377 V HN 0.732 nan 8.190 nan 0.000 0.428 378 K N 3.192 123.492 120.400 -0.166 0.000 2.397 378 K HA 0.627 4.947 4.320 -0.000 0.000 0.253 378 K C -1.187 175.322 176.600 -0.151 0.000 0.932 378 K CA -0.824 55.373 56.287 -0.150 0.000 0.795 378 K CB 2.743 35.153 32.500 -0.150 0.000 1.159 378 K HN 0.415 nan 8.250 nan 0.000 0.424 379 V N 2.514 122.344 119.914 -0.140 0.000 2.521 379 V HA 0.098 4.217 4.120 -0.000 0.000 0.286 379 V C 0.496 176.520 176.094 -0.116 0.000 1.034 379 V CA -0.431 61.794 62.300 -0.125 0.000 1.045 379 V CB 0.928 32.670 31.823 -0.135 0.000 0.974 379 V HN 0.894 nan 8.190 nan 0.000 0.480 380 A N 4.224 126.985 122.820 -0.098 0.000 2.488 380 A HA 0.415 4.735 4.320 -0.000 0.000 0.249 380 A C 0.522 178.057 177.584 -0.082 0.000 1.083 380 A CA -0.008 51.927 52.037 -0.170 0.000 0.768 380 A CB -0.073 18.815 19.000 -0.187 0.000 1.017 380 A HN 1.012 nan 8.150 nan 0.000 0.496 381 D N 1.294 121.524 120.400 -0.284 0.000 2.692 381 D HA 0.077 4.717 4.640 -0.000 0.000 0.290 381 D C 0.301 176.450 176.300 -0.253 0.000 1.455 381 D CA -0.248 53.603 54.000 -0.249 0.000 0.796 381 D CB -1.024 39.642 40.800 -0.224 0.000 1.131 381 D HN 0.443 nan 8.370 nan 0.000 0.467 382 F N 1.466 121.301 119.950 -0.193 0.000 2.095 382 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 382 F C 2.400 178.073 175.800 -0.211 0.000 1.104 382 F CA 1.239 59.120 58.000 -0.199 0.000 1.232 382 F CB 0.245 39.153 39.000 -0.154 0.000 0.987 382 F HN 0.267 nan 8.300 nan 0.000 0.475 383 G N 0.193 108.978 108.800 -0.025 0.000 3.448 383 G HA2 0.252 4.212 3.960 -0.000 0.000 0.261 383 G HA3 0.252 4.212 3.960 -0.000 0.000 0.261 383 G C 0.264 175.068 174.900 -0.160 0.000 1.173 383 G CA -0.343 44.700 45.100 -0.095 0.000 0.835 383 G HN 0.035 nan 8.290 nan 0.000 0.534 384 L N 1.302 122.415 121.223 -0.183 0.000 2.485 384 L HA 0.232 4.572 4.340 -0.000 0.000 0.275 384 L C 0.198 177.063 176.870 -0.008 0.000 1.207 384 L CA 0.304 55.060 54.840 -0.138 0.000 0.855 384 L CB 0.875 42.803 42.059 -0.217 0.000 1.114 384 L HN 0.024 nan 8.230 nan 0.000 0.485 385 S N 1.849 117.607 115.700 0.097 0.000 2.542 385 S HA 0.523 4.993 4.470 -0.000 0.000 0.293 385 S C -0.657 174.070 174.600 0.212 0.000 1.089 385 S CA -0.973 57.302 58.200 0.125 0.000 0.961 385 S CB 1.923 65.144 63.200 0.036 0.000 1.062 385 S HN 0.455 nan 8.310 nan 0.000 0.483 386 R N 1.170 121.731 120.500 0.100 0.000 2.347 386 R HA 0.578 4.918 4.340 -0.000 0.000 0.304 386 R C -1.029 175.211 176.300 -0.100 0.000 1.072 386 R CA -0.364 55.664 56.100 -0.121 0.000 0.980 386 R CB 0.151 30.366 30.300 -0.141 0.000 0.986 386 R HN 0.377 nan 8.270 nan 0.000 0.448 387 L N 3.147 124.280 121.223 -0.150 0.000 2.676 387 L HA 0.245 4.585 4.340 -0.000 0.000 0.262 387 L C -1.142 175.664 176.870 -0.105 0.000 0.932 387 L CA -0.496 54.295 54.840 -0.081 0.000 0.932 387 L CB 1.868 43.920 42.059 -0.012 0.000 1.355 387 L HN 0.522 nan 8.230 nan 0.000 0.421 388 M N 2.936 122.480 119.600 -0.093 0.000 2.260 388 M HA 0.101 4.581 4.480 -0.000 0.000 0.348 388 M C 0.354 176.625 176.300 -0.049 0.000 1.342 388 M CA 0.581 55.830 55.300 -0.085 0.000 1.040 388 M CB -0.208 32.352 32.600 -0.066 0.000 1.810 388 M HN 0.675 nan 8.290 nan 0.000 0.453 389 T N 3.526 118.052 114.554 -0.046 0.000 2.831 389 T HA 0.328 4.678 4.350 -0.000 0.000 0.291 389 T C 1.279 175.976 174.700 -0.006 0.000 0.981 389 T CA 1.131 63.224 62.100 -0.011 0.000 1.174 389 T CB 0.231 69.095 68.868 -0.006 0.000 0.929 389 T HN 0.929 nan 8.240 nan 0.000 0.532 390 G N 3.812 112.615 108.800 0.006 0.000 2.376 390 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.208 390 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.208 390 G C -0.041 174.861 174.900 0.003 0.000 1.032 390 G CA -0.405 44.696 45.100 0.002 0.000 0.641 390 G HN 0.630 nan 8.290 nan 0.000 0.503 391 D N 1.321 121.721 120.400 0.000 0.000 2.363 391 D HA 0.598 5.238 4.640 -0.000 0.000 0.240 391 D C 0.813 177.125 176.300 0.019 0.000 1.236 391 D CA 0.931 54.933 54.000 0.003 0.000 0.927 391 D CB 0.838 41.635 40.800 -0.006 0.000 1.150 391 D HN 0.244 nan 8.370 nan 0.000 0.458 395 A N 3.337 126.300 122.820 0.239 0.000 2.406 395 A HA 0.533 4.853 4.320 -0.000 0.000 0.243 395 A C 0.695 178.354 177.584 0.124 0.000 1.082 395 A CA -0.350 51.805 52.037 0.198 0.000 0.786 395 A CB -0.068 19.155 19.000 0.371 0.000 1.029 395 A HN 0.946 nan 8.150 nan 0.000 0.495 396 H N 0.266 119.397 119.070 0.101 0.000 2.790 396 H HA 0.436 4.991 4.556 -0.000 0.000 0.358 396 H C 0.340 175.694 175.328 0.042 0.000 1.103 396 H CA -0.020 56.060 56.048 0.055 0.000 1.426 396 H CB 0.304 30.080 29.762 0.024 0.000 1.424 396 H HN 0.721 nan 8.280 nan 0.000 0.599 397 A N 1.827 124.702 122.820 0.091 0.000 2.548 397 A HA 0.373 4.693 4.320 -0.000 0.000 0.247 397 A C 1.569 179.154 177.584 0.001 0.000 1.067 397 A CA 0.539 52.589 52.037 0.021 0.000 0.757 397 A CB -0.999 18.027 19.000 0.044 0.000 0.996 397 A HN 1.513 nan 8.150 nan 0.000 0.504 398 G N 0.915 109.658 108.800 -0.096 0.000 2.141 398 G HA2 0.172 4.132 3.960 -0.000 0.000 0.242 398 G HA3 0.172 4.132 3.960 -0.000 0.000 0.242 398 G C 0.520 175.284 174.900 -0.227 0.000 0.982 398 G CA 0.289 45.322 45.100 -0.112 0.000 0.662 398 G HN 2.193 nan 8.290 nan 0.000 0.527 399 A N 0.186 122.714 122.820 -0.487 0.000 2.477 399 A HA 0.562 4.882 4.320 -0.000 0.000 0.246 399 A C 0.605 177.704 177.584 -0.809 0.000 1.078 399 A CA 0.380 51.984 52.037 -0.722 0.000 0.770 399 A CB 0.418 18.860 19.000 -0.930 0.000 1.011 399 A HN 0.246 nan 8.150 nan 0.000 0.494 400 K N 2.024 122.081 120.400 -0.572 0.000 2.206 400 K HA 0.525 4.845 4.320 -0.000 0.000 0.264 400 K C -1.287 175.089 176.600 -0.374 0.000 0.967 400 K CA 0.138 56.137 56.287 -0.480 0.000 0.844 400 K CB 1.315 33.706 32.500 -0.181 0.000 1.099 400 K HN 0.618 nan 8.250 nan 0.000 0.441 401 F N 2.505 122.489 119.950 0.057 0.000 2.507 401 F HA 0.331 4.858 4.527 -0.000 0.000 0.327 401 F C -1.496 174.379 175.800 0.125 0.000 1.068 401 F CA -2.485 55.582 58.000 0.111 0.000 0.965 401 F CB 1.242 40.341 39.000 0.164 0.000 1.192 401 F HN 0.291 nan 8.300 nan 0.000 0.476 402 P HA 0.166 nan 4.420 nan 0.000 0.266 402 P C 0.786 178.366 177.300 0.467 0.000 1.419 402 P CA 0.345 63.654 63.100 0.348 0.000 1.112 402 P CB 0.114 31.949 31.700 0.226 0.000 1.438 403 I N 2.028 122.808 120.570 0.350 0.000 2.194 403 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 403 I C 2.070 178.318 176.117 0.217 0.000 1.093 403 I CA 1.693 63.139 61.300 0.244 0.000 1.355 403 I CB -0.405 37.674 38.000 0.131 0.000 1.046 403 I HN 0.255 nan 8.210 nan 0.000 0.413 404 K N -0.481 120.076 120.400 0.261 0.000 2.439 404 K HA -0.108 4.212 4.320 -0.000 0.000 0.197 404 K C 1.407 178.030 176.600 0.038 0.000 1.041 404 K CA 0.806 57.125 56.287 0.054 0.000 0.970 404 K CB 0.024 32.441 32.500 -0.139 0.000 0.773 404 K HN 0.477 nan 8.250 nan 0.000 0.479 405 W N 1.067 122.523 121.300 0.260 0.000 3.127 405 W HA 0.126 4.786 4.660 -0.000 0.000 0.344 405 W C -0.101 176.609 176.519 0.317 0.000 1.151 405 W CA -0.175 57.361 57.345 0.319 0.000 1.765 405 W CB 0.578 30.198 29.460 0.266 0.000 1.085 405 W HN -0.205 nan 8.180 nan 0.000 0.596 406 T N 1.499 116.256 114.554 0.338 0.000 2.767 406 T HA 0.505 4.855 4.350 -0.000 0.000 0.288 406 T C 0.393 174.845 174.700 -0.413 0.000 0.963 406 T CA -0.315 61.808 62.100 0.038 0.000 1.019 406 T CB 1.953 70.847 68.868 0.043 0.000 0.923 406 T HN -0.023 nan 8.240 nan 0.000 0.468 407 A N 5.888 128.287 122.820 -0.702 0.000 2.520 407 A HA 0.332 4.652 4.320 -0.000 0.000 0.235 407 A C -0.710 176.274 177.584 -1.000 0.000 1.065 407 A CA -1.082 50.178 52.037 -1.294 0.000 0.764 407 A CB -0.042 18.498 19.000 -0.767 0.000 1.002 407 A HN 0.550 nan 8.150 nan 0.000 0.502 408 P HA -0.243 nan 4.420 nan 0.000 0.216 408 P C 1.147 178.155 177.300 -0.486 0.000 1.153 408 P CA 1.778 64.441 63.100 -0.729 0.000 0.858 408 P CB -0.007 30.845 31.700 -1.413 0.000 0.789 409 E N 0.369 120.239 120.200 -0.550 0.000 2.204 409 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 409 E C 1.715 178.128 176.600 -0.311 0.000 0.989 409 E CA 1.267 57.514 56.400 -0.256 0.000 0.824 409 E CB -1.104 28.459 29.700 -0.229 0.000 0.756 409 E HN 0.191 nan 8.360 nan 0.000 0.477 410 S N 1.326 116.671 115.700 -0.591 0.000 2.371 410 S HA 0.034 4.504 4.470 -0.000 0.000 0.224 410 S C 2.188 176.490 174.600 -0.496 0.000 1.029 410 S CA 0.804 58.488 58.200 -0.859 0.000 0.978 410 S CB -0.277 62.000 63.200 -1.540 0.000 0.833 410 S HN 0.181 nan 8.310 nan 0.000 0.466 411 L N 0.897 121.881 121.223 -0.397 0.000 2.083 411 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 411 L C 2.627 179.271 176.870 -0.376 0.000 1.083 411 L CA 1.313 56.011 54.840 -0.238 0.000 0.752 411 L CB -0.470 41.439 42.059 -0.251 0.000 0.899 411 L HN 0.357 nan 8.230 nan 0.000 0.433 412 A N -1.677 120.817 122.820 -0.545 0.000 1.956 412 A HA -0.012 4.308 4.320 -0.000 0.000 0.212 412 A C 1.383 178.513 177.584 -0.757 0.000 1.188 412 A CA 0.638 52.190 52.037 -0.808 0.000 0.675 412 A CB -0.129 18.249 19.000 -1.037 0.000 0.845 412 A HN 0.439 nan 8.150 nan 0.000 0.455 413 Y N -1.476 118.751 120.300 -0.121 0.000 2.588 413 Y HA 0.219 4.769 4.550 -0.000 0.000 0.247 413 Y C 0.537 176.418 175.900 -0.032 0.000 1.157 413 Y CA -0.336 57.724 58.100 -0.066 0.000 1.215 413 Y CB 0.449 38.871 38.460 -0.064 0.000 1.245 413 Y HN 0.294 nan 8.280 nan 0.000 0.534 414 N N 0.287 119.029 118.700 0.069 0.000 2.708 414 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 414 N C -0.999 174.584 175.510 0.121 0.000 1.123 414 N CA 0.754 53.905 53.050 0.168 0.000 0.739 414 N CB -0.749 37.902 38.487 0.273 0.000 1.113 414 N HN 0.158 nan 8.380 nan 0.000 0.561 415 K N 0.272 120.630 120.400 -0.071 0.000 2.227 415 K HA 0.387 4.707 4.320 -0.000 0.000 0.280 415 K C -0.062 176.360 176.600 -0.296 0.000 1.041 415 K CA -0.029 56.222 56.287 -0.059 0.000 0.905 415 K CB 0.428 32.898 32.500 -0.051 0.000 1.068 415 K HN 0.024 nan 8.250 nan 0.000 0.470 416 F N 0.201 120.112 119.950 -0.065 0.000 2.532 416 F HA 0.366 4.893 4.527 -0.000 0.000 0.321 416 F C 0.714 176.503 175.800 -0.018 0.000 1.089 416 F CA -0.353 57.609 58.000 -0.063 0.000 0.926 416 F CB 2.101 41.063 39.000 -0.064 0.000 1.168 416 F HN 0.604 nan 8.300 nan 0.000 0.459 417 S N 1.494 117.292 115.700 0.163 0.000 2.727 417 S HA 0.388 4.858 4.470 -0.000 0.000 0.278 417 S C 0.119 174.810 174.600 0.151 0.000 1.186 417 S CA -0.701 57.572 58.200 0.121 0.000 0.836 417 S CB 0.838 64.071 63.200 0.055 0.000 1.186 417 S HN 0.524 nan 8.310 nan 0.000 0.499 418 I N 1.396 122.046 120.570 0.134 0.000 2.567 418 I HA -0.001 4.169 4.170 -0.000 0.000 0.257 418 I C 1.875 178.084 176.117 0.154 0.000 1.184 418 I CA 1.569 62.981 61.300 0.187 0.000 1.451 418 I CB -0.405 37.694 38.000 0.165 0.000 1.089 418 I HN 0.568 nan 8.210 nan 0.000 0.441 419 K N 0.142 120.589 120.400 0.078 0.000 2.228 419 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 419 K C 2.265 178.928 176.600 0.105 0.000 1.051 419 K CA 1.274 57.585 56.287 0.039 0.000 0.960 419 K CB -0.608 31.899 32.500 0.012 0.000 0.743 419 K HN 0.534 nan 8.250 nan 0.000 0.458 420 S N 1.117 116.878 115.700 0.102 0.000 2.406 420 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 420 S C 1.460 176.235 174.600 0.291 0.000 1.020 420 S CA 0.995 59.263 58.200 0.114 0.000 0.965 420 S CB -0.129 63.031 63.200 -0.066 0.000 0.798 420 S HN 0.104 nan 8.310 nan 0.000 0.488 421 D N 1.709 122.308 120.400 0.332 0.000 2.144 421 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 421 D C 2.071 178.696 176.300 0.542 0.000 0.978 421 D CA 0.805 55.082 54.000 0.461 0.000 0.833 421 D CB -0.536 40.574 40.800 0.517 0.000 0.961 421 D HN 0.297 nan 8.370 nan 0.000 0.470 422 V N 0.774 120.839 119.914 0.252 0.000 2.332 422 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 422 V C 2.173 178.427 176.094 0.267 0.000 1.055 422 V CA 1.384 63.660 62.300 -0.040 0.000 1.038 422 V CB -0.474 31.146 31.823 -0.337 0.000 0.651 422 V HN 0.408 nan 8.190 nan 0.000 0.450 423 W N 1.090 122.492 121.300 0.170 0.000 2.333 423 W HA -0.259 4.401 4.660 -0.000 0.000 0.316 423 W C 2.527 179.286 176.519 0.400 0.000 1.215 423 W CA 2.556 60.072 57.345 0.285 0.000 1.278 423 W CB -0.580 28.994 29.460 0.191 0.000 1.154 423 W HN 0.300 nan 8.180 nan 0.000 0.486 424 A N 0.036 123.278 122.820 0.704 0.000 1.940 424 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 424 A C 1.920 179.823 177.584 0.532 0.000 1.176 424 A CA 1.678 54.098 52.037 0.638 0.000 0.631 424 A CB -1.584 17.749 19.000 0.556 0.000 0.814 424 A HN 0.387 nan 8.150 nan 0.000 0.446 425 F N 1.168 121.333 119.950 0.359 0.000 2.171 425 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 425 F C 2.276 178.185 175.800 0.183 0.000 1.090 425 F CA 1.424 59.594 58.000 0.282 0.000 1.293 425 F CB -0.615 38.627 39.000 0.403 0.000 1.013 425 F HN 0.209 nan 8.300 nan 0.000 0.486 426 G N -0.051 108.845 108.800 0.159 0.000 2.440 426 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 426 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 426 G C 1.705 176.696 174.900 0.152 0.000 1.154 426 G CA 1.285 46.279 45.100 -0.177 0.000 0.767 426 G HN 0.339 nan 8.290 nan 0.000 0.552 427 V N 0.805 120.988 119.914 0.448 0.000 2.427 427 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 427 V C 2.650 178.908 176.094 0.274 0.000 1.051 427 V CA 1.502 64.004 62.300 0.338 0.000 1.048 427 V CB -0.482 31.387 31.823 0.077 0.000 0.666 427 V HN 0.355 nan 8.190 nan 0.000 0.456 428 L N -0.093 121.266 121.223 0.226 0.000 2.046 428 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 428 L C 2.188 179.017 176.870 -0.069 0.000 1.077 428 L CA 1.840 56.748 54.840 0.113 0.000 0.747 428 L CB -0.644 41.419 42.059 0.008 0.000 0.896 428 L HN 0.203 nan 8.230 nan 0.000 0.432 429 L N -2.103 118.972 121.223 -0.247 0.000 2.079 429 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 429 L C 2.418 179.274 176.870 -0.023 0.000 1.081 429 L CA 1.772 56.470 54.840 -0.237 0.000 0.752 429 L CB -0.722 41.176 42.059 -0.268 0.000 0.896 429 L HN 0.494 nan 8.230 nan 0.000 0.433 430 W N 1.309 122.581 121.300 -0.047 0.000 2.358 430 W HA -0.190 4.470 4.660 -0.000 0.000 0.303 430 W C 2.477 178.992 176.519 -0.006 0.000 1.208 430 W CA 1.623 58.984 57.345 0.026 0.000 1.274 430 W CB 0.025 29.563 29.460 0.130 0.000 1.138 430 W HN 0.090 nan 8.180 nan 0.000 0.515 431 E N 0.018 120.398 120.200 0.300 0.000 2.085 431 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 431 E C 2.059 178.633 176.600 -0.042 0.000 0.994 431 E CA 1.983 58.494 56.400 0.184 0.000 0.801 431 E CB -0.542 29.326 29.700 0.281 0.000 0.743 431 E HN 0.381 nan 8.360 nan 0.000 0.453 432 I N 0.973 121.482 120.570 -0.102 0.000 2.202 432 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 432 I C 2.544 178.445 176.117 -0.360 0.000 1.091 432 I CA 0.965 62.134 61.300 -0.219 0.000 1.368 432 I CB -0.300 37.566 38.000 -0.223 0.000 1.058 432 I HN 0.066 nan 8.210 nan 0.000 0.410 433 A N 0.397 123.029 122.820 -0.314 0.000 2.019 433 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 433 A C 2.207 179.582 177.584 -0.348 0.000 1.164 433 A CA 2.157 53.998 52.037 -0.327 0.000 0.644 433 A CB -0.968 17.876 19.000 -0.260 0.000 0.805 433 A HN 0.544 nan 8.150 nan 0.000 0.449 434 T N -6.654 107.650 114.554 -0.416 0.000 3.105 434 T HA 0.234 4.584 4.350 -0.000 0.000 0.253 434 T C 0.270 174.962 174.700 -0.013 0.000 1.047 434 T CA 0.171 62.078 62.100 -0.322 0.000 0.944 434 T CB -0.677 67.771 68.868 -0.700 0.000 1.016 434 T HN 0.521 nan 8.240 nan 0.000 0.544 435 Y N 1.207 121.422 120.300 -0.142 0.000 3.389 435 Y HA -0.106 4.444 4.550 -0.000 0.000 0.213 435 Y C 1.352 177.235 175.900 -0.028 0.000 1.272 435 Y CA 0.820 58.878 58.100 -0.071 0.000 1.444 435 Y CB -2.012 36.405 38.460 -0.072 0.000 1.445 435 Y HN 0.728 nan 8.280 nan 0.000 0.583 436 G N -0.576 108.267 108.800 0.073 0.000 2.165 436 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.226 436 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.226 436 G C 0.148 175.141 174.900 0.154 0.000 1.035 436 G CA -0.071 45.106 45.100 0.129 0.000 0.744 436 G HN 0.402 nan 8.290 nan 0.000 0.501 437 M N 1.051 120.723 119.600 0.121 0.000 2.243 437 M HA 0.312 4.792 4.480 -0.000 0.000 0.341 437 M C 0.944 177.473 176.300 0.382 0.000 1.130 437 M CA 0.124 55.544 55.300 0.201 0.000 1.162 437 M CB 0.761 33.429 32.600 0.114 0.000 1.497 437 M HN 0.177 nan 8.290 nan 0.000 0.456 438 S N 4.134 120.028 115.700 0.323 0.000 2.531 438 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 438 S C -2.109 172.605 174.600 0.190 0.000 1.305 438 S CA -1.087 57.279 58.200 0.277 0.000 1.058 438 S CB -0.074 63.253 63.200 0.212 0.000 0.899 438 S HN 0.402 nan 8.310 nan 0.000 0.493 439 P HA 0.046 nan 4.420 nan 0.000 0.269 439 P C -0.744 176.312 177.300 -0.407 0.000 1.215 439 P CA -0.170 62.532 63.100 -0.663 0.000 0.780 439 P CB -0.098 31.094 31.700 -0.845 0.000 0.898 440 Y N -1.553 118.412 120.300 -0.558 0.000 2.980 440 Y HA -0.176 4.374 4.550 -0.000 0.000 0.199 440 Y C -1.459 174.365 175.900 -0.127 0.000 1.319 440 Y CA -0.383 57.552 58.100 -0.276 0.000 0.877 440 Y CB -2.436 35.891 38.460 -0.222 0.000 1.259 440 Y HN 0.377 nan 8.280 nan 0.000 0.437 441 P HA 0.146 nan 4.420 nan 0.000 0.267 441 P C 1.222 178.566 177.300 0.073 0.000 1.205 441 P CA 1.588 64.739 63.100 0.085 0.000 0.765 441 P CB 1.367 33.147 31.700 0.134 0.000 0.828 442 G N 3.079 111.917 108.800 0.064 0.000 2.234 442 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.260 442 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.260 442 G C 0.112 175.026 174.900 0.023 0.000 0.987 442 G CA -0.106 45.020 45.100 0.043 0.000 0.625 442 G HN 0.525 nan 8.290 nan 0.000 0.532 443 I N 1.818 122.402 120.570 0.024 0.000 2.312 443 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 443 I C 0.334 176.445 176.117 -0.011 0.000 1.031 443 I CA -0.645 60.647 61.300 -0.012 0.000 1.293 443 I CB 1.122 39.102 38.000 -0.034 0.000 1.403 443 I HN 0.128 nan 8.210 nan 0.000 0.484 444 D N 8.426 128.815 120.400 -0.019 0.000 2.458 444 D HA 0.063 4.702 4.640 -0.000 0.000 0.243 444 D C -1.489 174.794 176.300 -0.029 0.000 1.146 444 D CA -1.075 52.919 54.000 -0.010 0.000 0.877 444 D CB 1.152 41.946 40.800 -0.010 0.000 1.176 444 D HN 0.260 nan 8.370 nan 0.000 0.461 445 P HA -0.208 nan 4.420 nan 0.000 0.217 445 P C 1.021 178.304 177.300 -0.029 0.000 1.148 445 P CA 1.213 64.303 63.100 -0.016 0.000 0.834 445 P CB -0.028 31.696 31.700 0.039 0.000 0.783 446 S N -1.692 113.997 115.700 -0.019 0.000 2.547 446 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 446 S C 1.586 176.173 174.600 -0.022 0.000 0.980 446 S CA 0.848 59.036 58.200 -0.019 0.000 0.941 446 S CB -0.822 62.369 63.200 -0.016 0.000 0.763 446 S HN 0.289 nan 8.310 nan 0.000 0.532 447 Q N -0.226 119.546 119.800 -0.046 0.000 2.217 447 Q HA 0.326 4.666 4.340 -0.000 0.000 0.217 447 Q C 1.450 177.389 176.000 -0.102 0.000 0.844 447 Q CA -0.059 55.708 55.803 -0.060 0.000 0.957 447 Q CB 0.563 29.257 28.738 -0.073 0.000 1.127 447 Q HN 0.409 nan 8.270 nan 0.000 0.503 448 V N 0.149 119.982 119.914 -0.136 0.000 2.307 448 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 448 V C 1.804 177.819 176.094 -0.132 0.000 1.045 448 V CA 1.895 64.038 62.300 -0.261 0.000 1.024 448 V CB -0.520 31.053 31.823 -0.416 0.000 0.651 448 V HN 0.429 nan 8.190 nan 0.000 0.449 449 Y N 1.968 122.188 120.300 -0.133 0.000 2.165 449 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 449 Y C 2.684 178.590 175.900 0.009 0.000 1.155 449 Y CA 2.249 60.316 58.100 -0.055 0.000 1.164 449 Y CB -0.214 38.211 38.460 -0.058 0.000 0.978 449 Y HN 0.520 nan 8.280 nan 0.000 0.513 450 E N -0.297 119.894 120.200 -0.015 0.000 2.150 450 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 450 E C 2.216 178.745 176.600 -0.117 0.000 0.985 450 E CA 1.440 57.791 56.400 -0.081 0.000 0.814 450 E CB -0.743 28.950 29.700 -0.011 0.000 0.752 450 E HN 0.511 nan 8.360 nan 0.000 0.466 451 L N 0.848 122.010 121.223 -0.103 0.000 2.017 451 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 451 L C 2.683 179.581 176.870 0.045 0.000 1.073 451 L CA 1.019 55.824 54.840 -0.059 0.000 0.745 451 L CB -0.367 41.609 42.059 -0.138 0.000 0.894 451 L HN 0.129 nan 8.230 nan 0.000 0.432 452 L N -0.780 120.457 121.223 0.024 0.000 2.083 452 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 452 L C 2.499 179.418 176.870 0.082 0.000 1.083 452 L CA 1.217 56.150 54.840 0.155 0.000 0.752 452 L CB -0.580 41.599 42.059 0.200 0.000 0.899 452 L HN 0.303 nan 8.230 nan 0.000 0.433 453 E N 0.292 120.372 120.200 -0.199 0.000 2.118 453 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 453 E C 1.466 177.862 176.600 -0.340 0.000 0.992 453 E CA 0.895 56.999 56.400 -0.494 0.000 0.804 453 E CB 0.106 29.538 29.700 -0.447 0.000 0.741 453 E HN 0.332 nan 8.360 nan 0.000 0.458 454 K N 0.814 121.117 120.400 -0.162 0.000 2.476 454 K HA -0.028 4.292 4.320 -0.000 0.000 0.196 454 K C -0.123 176.461 176.600 -0.026 0.000 1.025 454 K CA 0.284 56.515 56.287 -0.092 0.000 1.138 454 K CB 0.292 32.762 32.500 -0.050 0.000 0.860 454 K HN 0.070 nan 8.250 nan 0.000 0.515 455 D N -0.369 120.022 120.400 -0.015 0.000 3.068 455 D HA -0.243 4.397 4.640 -0.000 0.000 0.218 455 D C -0.710 175.654 176.300 0.107 0.000 1.145 455 D CA 0.428 54.458 54.000 0.049 0.000 0.896 455 D CB -1.813 38.995 40.800 0.013 0.000 1.105 455 D HN 0.389 nan 8.370 nan 0.000 0.423 456 Y N 1.143 121.459 120.300 0.026 0.000 2.377 456 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 456 Y C 0.313 176.253 175.900 0.067 0.000 1.108 456 Y CA 0.135 58.260 58.100 0.041 0.000 1.308 456 Y CB 0.450 38.922 38.460 0.020 0.000 1.216 456 Y HN -0.080 nan 8.280 nan 0.000 0.518 457 R N 5.680 125.795 120.500 -0.642 0.000 2.808 457 R HA 0.361 4.701 4.340 -0.000 0.000 0.272 457 R C -0.798 175.007 176.300 -0.824 0.000 0.995 457 R CA -1.237 54.550 56.100 -0.523 0.000 0.917 457 R CB 1.754 31.980 30.300 -0.124 0.000 1.217 457 R HN 0.853 nan 8.270 nan 0.000 0.471 458 M N 2.398 121.598 119.600 -0.666 0.000 2.252 458 M HA -0.022 4.458 4.480 -0.000 0.000 0.329 458 M C 1.169 177.476 176.300 0.012 0.000 1.101 458 M CA 0.515 55.525 55.300 -0.483 0.000 1.117 458 M CB 0.362 32.392 32.600 -0.950 0.000 1.563 458 M HN 0.403 nan 8.290 nan 0.000 0.445 459 E N 4.171 124.411 120.200 0.068 0.000 2.392 459 E HA 0.077 4.427 4.350 -0.000 0.000 0.259 459 E C -0.487 176.136 176.600 0.037 0.000 1.108 459 E CA -0.430 56.018 56.400 0.081 0.000 0.916 459 E CB 0.436 30.168 29.700 0.053 0.000 0.989 459 E HN 0.627 nan 8.360 nan 0.000 0.432 460 R N 2.270 122.438 120.500 -0.554 0.000 2.458 460 R HA 0.114 4.454 4.340 -0.000 0.000 0.303 460 R C -1.940 174.197 176.300 -0.272 0.000 1.013 460 R CA -1.034 54.556 56.100 -0.851 0.000 1.026 460 R CB -0.200 29.416 30.300 -1.139 0.000 0.948 460 R HN 0.329 nan 8.270 nan 0.000 0.417 461 P HA -0.071 nan 4.420 nan 0.000 0.269 461 P C -0.945 176.262 177.300 -0.154 0.000 1.215 461 P CA -0.066 62.907 63.100 -0.210 0.000 0.780 461 P CB 0.498 31.971 31.700 -0.378 0.000 0.898 462 E N 1.106 121.236 120.200 -0.117 0.000 2.417 462 E HA 0.186 4.536 4.350 -0.000 0.000 0.261 462 E C 1.070 177.634 176.600 -0.060 0.000 1.000 462 E CA 0.812 57.166 56.400 -0.075 0.000 0.919 462 E CB -0.487 29.181 29.700 -0.053 0.000 0.955 462 E HN 0.750 nan 8.360 nan 0.000 0.455 463 G N 3.372 112.144 108.800 -0.047 0.000 2.199 463 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 463 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 463 G C 0.349 175.233 174.900 -0.026 0.000 0.982 463 G CA 0.086 45.172 45.100 -0.025 0.000 0.632 463 G HN 0.718 nan 8.290 nan 0.000 0.529 464 C N 3.414 122.683 119.300 -0.051 0.000 2.629 464 C HA 0.595 5.055 4.460 -0.000 0.000 0.410 464 C C -1.221 173.759 174.990 -0.015 0.000 1.339 464 C CA -1.658 57.337 59.018 -0.038 0.000 1.810 464 C CB -0.028 27.674 27.740 -0.064 0.000 2.549 464 C HN 0.389 nan 8.230 nan 0.000 0.589 465 P HA 0.100 nan 4.420 nan 0.000 0.268 465 P C 0.718 178.039 177.300 0.036 0.000 1.205 465 P CA 0.294 63.403 63.100 0.016 0.000 0.771 465 P CB 0.465 32.176 31.700 0.020 0.000 0.858 466 E N 2.813 123.033 120.200 0.034 0.000 2.160 466 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 466 E C 2.095 178.729 176.600 0.058 0.000 0.991 466 E CA 1.791 58.234 56.400 0.072 0.000 0.810 466 E CB -0.215 29.514 29.700 0.050 0.000 0.742 466 E HN 0.477 nan 8.360 nan 0.000 0.466 467 K N 0.620 121.023 120.400 0.005 0.000 2.097 467 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 467 K C 2.278 178.828 176.600 -0.084 0.000 1.050 467 K CA 1.310 57.568 56.287 -0.048 0.000 0.938 467 K CB -0.956 31.505 32.500 -0.065 0.000 0.718 467 K HN 0.040 nan 8.250 nan 0.000 0.442 468 V N -0.560 119.331 119.914 -0.038 0.000 2.379 468 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 468 V C 2.358 178.456 176.094 0.007 0.000 1.044 468 V CA 1.486 63.772 62.300 -0.024 0.000 1.036 468 V CB -0.582 31.289 31.823 0.080 0.000 0.664 468 V HN 0.674 nan 8.190 nan 0.000 0.453 469 Y N 1.271 121.524 120.300 -0.079 0.000 2.274 469 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 469 Y C 2.442 178.261 175.900 -0.136 0.000 1.145 469 Y CA 1.703 59.747 58.100 -0.092 0.000 1.203 469 Y CB -0.154 38.282 38.460 -0.039 0.000 0.984 469 Y HN 0.375 nan 8.280 nan 0.000 0.533 470 E N -0.127 119.973 120.200 -0.167 0.000 2.077 470 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 470 E C 2.212 178.637 176.600 -0.291 0.000 0.989 470 E CA 1.402 57.660 56.400 -0.237 0.000 0.800 470 E CB -0.279 29.346 29.700 -0.126 0.000 0.746 470 E HN 0.473 nan 8.360 nan 0.000 0.452 471 L N 0.278 121.349 121.223 -0.254 0.000 2.046 471 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 471 L C 2.585 179.240 176.870 -0.357 0.000 1.077 471 L CA 1.011 55.705 54.840 -0.243 0.000 0.747 471 L CB -0.278 41.666 42.059 -0.191 0.000 0.896 471 L HN 0.248 nan 8.230 nan 0.000 0.432 472 M N -1.023 118.284 119.600 -0.489 0.000 2.073 472 M HA -0.242 4.238 4.480 -0.000 0.000 0.258 472 M C 2.451 177.954 176.300 -1.328 0.000 1.070 472 M CA 1.699 56.416 55.300 -0.971 0.000 1.103 472 M CB -0.478 31.551 32.600 -0.952 0.000 1.321 472 M HN 0.163 nan 8.290 nan 0.000 0.405 473 R N 0.073 120.010 120.500 -0.938 0.000 2.120 473 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 473 R C 2.190 178.274 176.300 -0.360 0.000 1.123 473 R CA 1.543 57.297 56.100 -0.578 0.000 0.975 473 R CB -1.106 28.891 30.300 -0.505 0.000 0.866 473 R HN 0.449 nan 8.270 nan 0.000 0.446 474 A N 0.355 122.966 122.820 -0.349 0.000 1.930 474 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 474 A C 2.509 179.967 177.584 -0.209 0.000 1.175 474 A CA 1.378 53.287 52.037 -0.214 0.000 0.627 474 A CB -0.756 18.134 19.000 -0.183 0.000 0.815 474 A HN 0.387 nan 8.150 nan 0.000 0.443 475 C N -2.179 116.910 119.300 -0.351 0.000 2.419 475 C HA -0.092 4.368 4.460 -0.000 0.000 0.281 475 C C 1.474 176.301 174.990 -0.272 0.000 1.336 475 C CA -0.070 58.760 59.018 -0.313 0.000 1.770 475 C CB -1.444 26.055 27.740 -0.402 0.000 1.929 475 C HN 0.813 nan 8.230 nan 0.000 0.509 476 W N 0.683 121.708 121.300 -0.459 0.000 3.305 476 W HA 0.294 4.954 4.660 -0.000 0.000 0.392 476 W C 0.524 176.929 176.519 -0.190 0.000 1.121 476 W CA -0.619 56.222 57.345 -0.839 0.000 1.909 476 W CB -1.122 27.767 29.460 -0.951 0.000 1.065 476 W HN 0.377 nan 8.180 nan 0.000 0.714 477 Q N 0.295 120.202 119.800 0.179 0.000 2.330 477 Q HA -0.125 4.215 4.340 -0.000 0.000 0.279 477 Q C 1.456 177.725 176.000 0.449 0.000 1.024 477 Q CA 0.252 56.212 55.803 0.262 0.000 0.900 477 Q CB 1.057 29.885 28.738 0.150 0.000 1.221 477 Q HN 0.342 nan 8.270 nan 0.000 0.396 478 W N 3.836 125.292 121.300 0.261 0.000 2.355 478 W HA -0.172 4.488 4.660 -0.000 0.000 0.309 478 W C 0.402 177.013 176.519 0.154 0.000 1.206 478 W CA 1.008 58.488 57.345 0.226 0.000 1.284 478 W CB 0.182 29.717 29.460 0.124 0.000 1.145 478 W HN 0.590 nan 8.180 nan 0.000 0.502 479 N N 1.211 120.087 118.700 0.294 0.000 2.420 479 N HA 0.056 4.796 4.740 -0.000 0.000 0.262 479 N C -1.879 173.677 175.510 0.078 0.000 1.144 479 N CA -1.367 51.774 53.050 0.151 0.000 0.952 479 N CB 1.217 39.806 38.487 0.170 0.000 1.081 479 N HN -0.186 nan 8.380 nan 0.000 0.480 480 P HA -0.180 nan 4.420 nan 0.000 0.216 480 P C 1.093 178.405 177.300 0.019 0.000 1.150 480 P CA 1.487 64.593 63.100 0.010 0.000 0.843 480 P CB 0.079 31.758 31.700 -0.035 0.000 0.787 481 S N -1.612 114.098 115.700 0.018 0.000 2.447 481 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 481 S C 1.549 176.158 174.600 0.015 0.000 1.006 481 S CA 1.181 59.388 58.200 0.012 0.000 0.957 481 S CB -1.036 62.172 63.200 0.013 0.000 0.773 481 S HN 0.081 nan 8.310 nan 0.000 0.507 482 D N 1.519 121.940 120.400 0.035 0.000 2.317 482 D HA 0.104 4.744 4.640 -0.000 0.000 0.211 482 D C 0.624 176.931 176.300 0.011 0.000 0.966 482 D CA 0.343 54.362 54.000 0.032 0.000 0.876 482 D CB -0.040 40.798 40.800 0.062 0.000 0.927 482 D HN 0.510 nan 8.370 nan 0.000 0.519 483 R N 1.655 122.161 120.500 0.010 0.000 2.490 483 R HA 0.229 4.569 4.340 -0.000 0.000 0.280 483 R C -2.118 174.137 176.300 -0.074 0.000 1.077 483 R CA -1.227 54.857 56.100 -0.027 0.000 1.065 483 R CB 0.259 30.558 30.300 -0.002 0.000 1.003 483 R HN 0.027 nan 8.270 nan 0.000 0.470 484 P HA -0.018 nan 4.420 nan 0.000 0.272 484 P C -0.501 176.687 177.300 -0.186 0.000 1.230 484 P CA -0.334 62.693 63.100 -0.122 0.000 0.788 484 P CB 0.852 32.480 31.700 -0.121 0.000 0.949 485 S N 0.405 116.024 115.700 -0.136 0.000 2.614 485 S HA 0.179 4.649 4.470 -0.000 0.000 0.265 485 S C 0.995 175.495 174.600 -0.166 0.000 1.303 485 S CA -0.283 57.832 58.200 -0.142 0.000 1.000 485 S CB -0.131 63.047 63.200 -0.036 0.000 0.935 485 S HN 0.221 nan 8.310 nan 0.000 0.551 486 F N 1.023 120.935 119.950 -0.062 0.000 2.293 486 F HA 0.084 4.611 4.527 -0.000 0.000 0.300 486 F C 2.687 178.466 175.800 -0.035 0.000 1.086 486 F CA 0.955 58.888 58.000 -0.111 0.000 1.375 486 F CB -1.159 37.752 39.000 -0.148 0.000 1.045 486 F HN 0.792 nan 8.300 nan 0.000 0.516 487 A N 0.008 122.924 122.820 0.159 0.000 1.908 487 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 487 A C 2.159 179.818 177.584 0.126 0.000 1.181 487 A CA 1.950 54.068 52.037 0.134 0.000 0.627 487 A CB -0.711 18.342 19.000 0.088 0.000 0.818 487 A HN 0.429 nan 8.150 nan 0.000 0.445 488 E N -0.454 119.784 120.200 0.063 0.000 2.072 488 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 488 E C 1.899 178.521 176.600 0.035 0.000 0.982 488 E CA 1.066 57.483 56.400 0.029 0.000 0.803 488 E CB -0.268 29.422 29.700 -0.016 0.000 0.755 488 E HN 0.695 nan 8.360 nan 0.000 0.453 489 I N 0.651 121.252 120.570 0.052 0.000 2.179 489 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 489 I C 2.586 178.858 176.117 0.257 0.000 1.088 489 I CA 1.486 62.856 61.300 0.116 0.000 1.357 489 I CB -0.296 37.755 38.000 0.085 0.000 1.051 489 I HN 0.166 nan 8.210 nan 0.000 0.409 490 H N 0.665 119.832 119.070 0.161 0.000 2.353 490 H HA -0.237 4.319 4.556 -0.000 0.000 0.300 490 H C 2.186 177.614 175.328 0.167 0.000 1.090 490 H CA 2.014 58.172 56.048 0.183 0.000 1.327 490 H CB -0.035 29.793 29.762 0.111 0.000 1.383 490 H HN 0.189 nan 8.280 nan 0.000 0.508 491 Q N 0.483 120.310 119.800 0.044 0.000 2.096 491 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 491 Q C 2.379 178.347 176.000 -0.053 0.000 0.982 491 Q CA 2.015 57.803 55.803 -0.025 0.000 0.850 491 Q CB -0.745 28.015 28.738 0.036 0.000 0.901 491 Q HN 0.579 nan 8.270 nan 0.000 0.422 492 A N -0.724 122.062 122.820 -0.056 0.000 1.877 492 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 492 A C 1.888 179.370 177.584 -0.170 0.000 1.186 492 A CA 1.520 53.468 52.037 -0.148 0.000 0.620 492 A CB -0.916 17.934 19.000 -0.249 0.000 0.822 492 A HN 0.468 nan 8.150 nan 0.000 0.443 493 F N 0.010 119.953 119.950 -0.013 0.000 2.206 493 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 493 F C 2.514 178.324 175.800 0.017 0.000 1.090 493 F CA 1.326 59.338 58.000 0.019 0.000 1.323 493 F CB -0.198 38.834 39.000 0.054 0.000 1.028 493 F HN 0.176 nan 8.300 nan 0.000 0.492 494 E N 0.076 120.309 120.200 0.055 0.000 2.058 494 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 494 E C 2.240 178.906 176.600 0.110 0.000 0.997 494 E CA 1.964 58.388 56.400 0.040 0.000 0.801 494 E CB -0.645 28.956 29.700 -0.165 0.000 0.746 494 E HN 0.299 nan 8.360 nan 0.000 0.450 495 T N 1.254 115.831 114.554 0.038 0.000 2.684 495 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 495 T C 2.071 176.795 174.700 0.040 0.000 1.036 495 T CA 1.562 63.676 62.100 0.023 0.000 1.148 495 T CB -0.193 68.666 68.868 -0.014 0.000 0.863 495 T HN 0.155 nan 8.240 nan 0.000 0.436 496 M N -0.072 119.563 119.600 0.058 0.000 2.159 496 M HA -0.001 4.479 4.480 -0.000 0.000 0.263 496 M C 2.108 178.501 176.300 0.155 0.000 1.063 496 M CA 1.508 56.855 55.300 0.078 0.000 1.110 496 M CB -0.411 32.226 32.600 0.062 0.000 1.374 496 M HN 0.220 nan 8.290 nan 0.000 0.411 497 F N 1.642 121.642 119.950 0.083 0.000 2.146 497 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 497 F C 2.744 178.570 175.800 0.044 0.000 1.096 497 F CA 2.260 60.313 58.000 0.088 0.000 1.275 497 F CB -1.009 38.072 39.000 0.135 0.000 1.008 497 F HN 0.194 nan 8.300 nan 0.000 0.480 498 Q N 0.510 120.251 119.800 -0.099 0.000 2.124 498 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 498 Q C 2.074 177.970 176.000 -0.174 0.000 0.977 498 Q CA 1.886 57.568 55.803 -0.202 0.000 0.850 498 Q CB -1.151 27.558 28.738 -0.048 0.000 0.901 498 Q HN 0.711 nan 8.270 nan 0.000 0.429 499 E N -0.106 120.038 120.200 -0.093 0.000 2.152 499 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 499 E C 2.319 178.868 176.600 -0.085 0.000 0.983 499 E CA 1.029 57.386 56.400 -0.071 0.000 0.818 499 E CB 0.012 29.691 29.700 -0.035 0.000 0.758 499 E HN 0.583 nan 8.360 nan 0.000 0.467 500 S N -0.031 115.613 115.700 -0.094 0.000 2.406 500 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 500 S C 2.025 176.540 174.600 -0.142 0.000 1.020 500 S CA 1.045 59.197 58.200 -0.079 0.000 0.965 500 S CB 0.034 63.228 63.200 -0.010 0.000 0.798 500 S HN 0.083 nan 8.310 nan 0.000 0.488 501 S N 0.824 116.360 115.700 -0.273 0.000 2.395 501 S HA 0.194 4.664 4.470 -0.000 0.000 0.225 501 S C 1.213 175.709 174.600 -0.174 0.000 1.027 501 S CA 0.870 58.899 58.200 -0.286 0.000 0.965 501 S CB -0.688 62.216 63.200 -0.494 0.000 0.812 501 S HN 0.713 nan 8.310 nan 0.000 0.482 502 I N 0.000 120.480 120.570 -0.150 0.000 2.984 502 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 502 I CA 0.000 61.241 61.300 -0.098 0.000 1.566 502 I CB 0.000 37.950 38.000 -0.082 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494