REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hyy_1_C DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LKEXTMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMXXXT 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 0.000 176.348 176.300 0.081 0.000 2.045 233 D CA 0.000 54.072 54.000 0.120 0.000 0.868 233 D CB 0.000 40.915 40.800 0.191 0.000 0.688 234 K N 1.319 121.719 120.400 0.001 0.000 2.032 234 K HA -0.113 4.207 4.320 0.000 0.000 0.209 234 K C 1.699 178.258 176.600 -0.068 0.000 1.048 234 K CA 1.145 57.368 56.287 -0.107 0.000 0.927 234 K CB -0.235 32.094 32.500 -0.285 0.000 0.712 234 K HN 0.413 nan 8.250 nan 0.000 0.441 235 W N 2.117 123.449 121.300 0.052 0.000 2.341 235 W HA -0.068 4.592 4.660 0.000 0.000 0.283 235 W C 0.791 177.329 176.519 0.032 0.000 1.215 235 W CA 0.090 57.459 57.345 0.040 0.000 1.211 235 W CB -0.049 29.428 29.460 0.028 0.000 1.131 235 W HN 0.076 nan 8.180 nan 0.000 0.552 236 E N 0.832 121.182 120.200 0.251 0.000 2.360 236 E HA 0.188 4.539 4.350 0.000 0.000 0.269 236 E C 0.153 176.823 176.600 0.118 0.000 1.022 236 E CA 0.389 56.886 56.400 0.161 0.000 0.887 236 E CB 0.529 30.303 29.700 0.124 0.000 0.990 236 E HN 0.149 nan 8.360 nan 0.000 0.426 237 M N 0.345 119.991 119.600 0.077 0.000 2.843 237 M HA 0.445 4.925 4.480 0.000 0.000 0.273 237 M C -0.492 175.822 176.300 0.022 0.000 1.286 237 M CA -1.189 54.151 55.300 0.066 0.000 0.807 237 M CB 1.232 33.866 32.600 0.058 0.000 1.684 237 M HN -0.045 nan 8.290 nan 0.000 0.458 238 E N 1.479 121.709 120.200 0.050 0.000 2.044 238 E HA 0.224 4.574 4.350 0.000 0.000 0.282 238 E C 0.814 177.415 176.600 0.003 0.000 1.031 238 E CA -0.215 56.198 56.400 0.021 0.000 0.824 238 E CB 0.707 30.446 29.700 0.064 0.000 1.076 238 E HN 0.655 nan 8.360 nan 0.000 0.395 239 R N 2.247 122.693 120.500 -0.090 0.000 2.211 239 R HA -0.147 4.193 4.340 0.000 0.000 0.240 239 R C 0.893 177.216 176.300 0.039 0.000 1.144 239 R CA 1.867 57.914 56.100 -0.088 0.000 0.992 239 R CB -0.642 29.368 30.300 -0.484 0.000 0.869 239 R HN 0.389 nan 8.270 nan 0.000 0.462 240 T N 0.901 115.465 114.554 0.017 0.000 2.867 240 T HA -0.091 4.259 4.350 0.000 0.000 0.268 240 T C 0.972 175.728 174.700 0.093 0.000 1.057 240 T CA 1.224 63.350 62.100 0.044 0.000 1.136 240 T CB -0.276 68.607 68.868 0.025 0.000 0.874 240 T HN 0.264 nan 8.240 nan 0.000 0.466 241 D N 1.239 121.720 120.400 0.134 0.000 2.172 241 D HA -0.049 4.591 4.640 0.000 0.000 0.196 241 D C 0.623 177.082 176.300 0.265 0.000 0.999 241 D CA 0.894 55.042 54.000 0.247 0.000 0.856 241 D CB -0.333 40.696 40.800 0.382 0.000 0.934 241 D HN 0.407 nan 8.370 nan 0.000 0.453 242 I N 0.620 121.292 120.570 0.170 0.000 2.331 242 I HA 0.064 4.235 4.170 0.000 0.000 0.292 242 I C 0.091 176.266 176.117 0.097 0.000 0.998 242 I CA -0.114 61.266 61.300 0.134 0.000 1.267 242 I CB 1.714 39.749 38.000 0.058 0.000 1.386 242 I HN -0.335 nan 8.210 nan 0.000 0.476 243 T N 7.240 121.841 114.554 0.078 0.000 2.875 243 T HA 0.328 4.678 4.350 0.000 0.000 0.307 243 T C 0.270 174.973 174.700 0.005 0.000 1.013 243 T CA -0.600 61.525 62.100 0.041 0.000 0.970 243 T CB -0.035 68.859 68.868 0.043 0.000 0.986 243 T HN 0.276 nan 8.240 nan 0.000 0.536 244 M N 4.014 123.600 119.600 -0.024 0.000 2.238 244 M HA 0.249 4.729 4.480 0.000 0.000 0.350 244 M C 0.720 177.001 176.300 -0.031 0.000 1.321 244 M CA 0.470 55.725 55.300 -0.074 0.000 1.097 244 M CB 0.075 32.577 32.600 -0.163 0.000 1.713 244 M HN 0.509 nan 8.290 nan 0.000 0.455 245 K N 1.592 121.982 120.400 -0.016 0.000 2.092 245 K HA 0.407 4.727 4.320 0.000 0.000 0.256 245 K C -0.259 176.408 176.600 0.113 0.000 1.041 245 K CA -0.853 55.453 56.287 0.032 0.000 1.070 245 K CB 0.139 32.645 32.500 0.010 0.000 1.707 245 K HN 0.721 nan 8.250 nan 0.000 0.750 246 H N 0.695 119.856 119.070 0.152 0.000 2.871 246 H HA 0.122 4.678 4.556 0.000 0.000 0.355 246 H C -0.299 175.100 175.328 0.117 0.000 1.092 246 H CA -0.340 55.806 56.048 0.163 0.000 1.420 246 H CB 0.294 30.100 29.762 0.073 0.000 1.400 246 H HN 0.157 nan 8.280 nan 0.000 0.604 247 K N 2.199 122.557 120.400 -0.070 0.000 2.550 247 K HA -0.050 4.271 4.320 0.000 0.000 0.280 247 K C -0.194 176.332 176.600 -0.123 0.000 0.987 247 K CA 0.211 56.193 56.287 -0.509 0.000 1.048 247 K CB 0.320 32.591 32.500 -0.381 0.000 0.879 247 K HN 0.483 nan 8.250 nan 0.000 0.491 248 L N 1.089 122.232 121.223 -0.134 0.000 2.421 248 L HA 0.207 4.547 4.340 0.000 0.000 0.263 248 L C 1.215 178.166 176.870 0.135 0.000 1.122 248 L CA -0.001 54.878 54.840 0.065 0.000 0.804 248 L CB 0.896 42.960 42.059 0.007 0.000 1.150 248 L HN 0.949 nan 8.230 nan 0.000 0.457 249 G N 1.297 110.203 108.800 0.177 0.000 2.393 249 G HA2 -0.171 3.789 3.960 0.000 0.000 0.299 249 G HA3 -0.171 3.789 3.960 0.000 0.000 0.299 249 G C 0.927 175.807 174.900 -0.035 0.000 0.990 249 G CA 0.522 45.664 45.100 0.070 0.000 1.118 249 G HN 1.372 nan 8.290 nan 0.000 0.513 250 G N -0.903 107.900 108.800 0.004 0.000 2.439 250 G HA2 0.175 4.135 3.960 0.000 0.000 0.305 250 G HA3 0.175 4.135 3.960 0.000 0.000 0.305 250 G C 2.080 176.951 174.900 -0.049 0.000 0.966 250 G CA 1.109 46.198 45.100 -0.017 0.000 0.890 250 G HN 2.676 nan 8.290 nan 0.000 0.513 251 G N -1.313 107.447 108.800 -0.067 0.000 2.175 251 G HA2 -0.327 3.633 3.960 0.000 0.000 0.244 251 G HA3 -0.327 3.633 3.960 0.000 0.000 0.244 251 G C 1.045 175.865 174.900 -0.132 0.000 0.982 251 G CA 1.247 46.295 45.100 -0.086 0.000 0.641 251 G HN 1.439 nan 8.290 nan 0.000 0.527 252 Q N -0.466 119.191 119.800 -0.238 0.000 2.291 252 Q HA -0.026 4.314 4.340 0.000 0.000 0.205 252 Q C 1.632 177.326 176.000 -0.509 0.000 0.970 252 Q CA 1.530 57.094 55.803 -0.397 0.000 0.876 252 Q CB -0.160 28.267 28.738 -0.519 0.000 0.935 252 Q HN 0.759 nan 8.270 nan 0.000 0.455 253 Y N -0.638 119.576 120.300 -0.143 0.000 2.485 253 Y HA 0.347 4.897 4.550 0.000 0.000 0.260 253 Y C 1.368 177.204 175.900 -0.107 0.000 1.173 253 Y CA -0.022 57.975 58.100 -0.171 0.000 1.252 253 Y CB 0.691 38.939 38.460 -0.352 0.000 1.123 253 Y HN 0.289 nan 8.280 nan 0.000 0.524 254 G N 0.823 109.620 108.800 -0.004 0.000 2.509 254 G HA2 -0.263 3.697 3.960 0.000 0.000 0.259 254 G HA3 -0.263 3.697 3.960 0.000 0.000 0.259 254 G C -0.217 174.664 174.900 -0.031 0.000 1.169 254 G CA -0.373 44.727 45.100 -0.001 0.000 0.953 254 G HN 0.171 nan 8.290 nan 0.000 0.563 255 E N 1.080 121.296 120.200 0.026 0.000 1.972 255 E HA 0.432 4.782 4.350 0.000 0.000 0.292 255 E C -0.209 176.419 176.600 0.046 0.000 1.193 255 E CA 0.170 56.606 56.400 0.059 0.000 1.228 255 E CB 0.455 30.277 29.700 0.204 0.000 1.167 255 E HN 0.505 nan 8.360 nan 0.000 0.479 256 V N 2.816 122.608 119.914 -0.203 0.000 2.531 256 V HA 0.330 4.450 4.120 0.000 0.000 0.301 256 V C -0.828 175.040 176.094 -0.376 0.000 1.034 256 V CA -0.879 61.334 62.300 -0.145 0.000 0.865 256 V CB 1.012 32.749 31.823 -0.143 0.000 0.995 256 V HN 0.290 nan 8.190 nan 0.000 0.424 257 Y N 1.396 121.635 120.300 -0.103 0.000 2.468 257 Y HA 0.478 5.028 4.550 0.000 0.000 0.342 257 Y C 0.446 176.257 175.900 -0.149 0.000 1.021 257 Y CA -0.939 57.081 58.100 -0.134 0.000 1.079 257 Y CB 1.495 39.864 38.460 -0.150 0.000 1.226 257 Y HN 0.688 nan 8.280 nan 0.000 0.460 258 E N 1.174 121.312 120.200 -0.103 0.000 2.360 258 E HA 0.475 4.825 4.350 0.000 0.000 0.269 258 E C -0.234 176.294 176.600 -0.120 0.000 1.022 258 E CA -0.024 56.294 56.400 -0.138 0.000 0.887 258 E CB 0.520 29.995 29.700 -0.375 0.000 0.990 258 E HN 0.881 nan 8.360 nan 0.000 0.426 259 G N 1.589 110.337 108.800 -0.087 0.000 2.733 259 G HA2 0.526 4.486 3.960 0.000 0.000 0.288 259 G HA3 0.526 4.486 3.960 0.000 0.000 0.288 259 G C -1.473 173.411 174.900 -0.027 0.000 1.373 259 G CA -0.593 44.473 45.100 -0.056 0.000 0.895 259 G HN 0.440 nan 8.290 nan 0.000 0.479 260 V N 0.536 120.470 119.914 0.033 0.000 2.419 260 V HA 0.262 4.382 4.120 0.000 0.000 0.287 260 V C -1.034 175.191 176.094 0.219 0.000 1.017 260 V CA -0.805 61.550 62.300 0.092 0.000 0.844 260 V CB 1.602 33.454 31.823 0.049 0.000 1.011 260 V HN 0.716 nan 8.190 nan 0.000 0.429 261 W N 5.514 126.847 121.300 0.055 0.000 2.688 261 W HA 0.234 4.894 4.660 0.000 0.000 0.402 261 W C 1.251 177.843 176.519 0.122 0.000 1.188 261 W CA -0.779 56.636 57.345 0.118 0.000 1.561 261 W CB -0.058 29.498 29.460 0.160 0.000 1.653 261 W HN 0.690 nan 8.180 nan 0.000 0.442 262 K N 2.950 123.542 120.400 0.320 0.000 2.071 262 K HA -0.309 4.011 4.320 0.000 0.000 0.217 262 K C 2.005 178.590 176.600 -0.026 0.000 1.054 262 K CA 2.304 58.661 56.287 0.117 0.000 0.937 262 K CB -0.013 32.551 32.500 0.107 0.000 0.719 262 K HN 0.303 nan 8.250 nan 0.000 0.454 263 K N -0.822 119.497 120.400 -0.135 0.000 2.218 263 K HA -0.181 4.139 4.320 0.000 0.000 0.205 263 K C 0.841 177.002 176.600 -0.732 0.000 1.046 263 K CA 1.523 57.506 56.287 -0.507 0.000 0.933 263 K CB 0.064 32.075 32.500 -0.814 0.000 0.728 263 K HN 0.303 nan 8.250 nan 0.000 0.454 264 Y N -1.390 118.730 120.300 -0.300 0.000 2.672 264 Y HA 0.149 4.699 4.550 0.000 0.000 0.252 264 Y C 0.395 176.197 175.900 -0.163 0.000 1.132 264 Y CA -0.397 57.522 58.100 -0.302 0.000 1.228 264 Y CB 1.045 39.198 38.460 -0.512 0.000 1.310 264 Y HN -0.164 nan 8.280 nan 0.000 0.549 265 S N 1.064 116.761 115.700 -0.004 0.000 3.477 265 S HA -0.226 4.245 4.470 0.000 0.000 0.357 265 S C -0.234 174.398 174.600 0.053 0.000 1.083 265 S CA 0.490 58.701 58.200 0.019 0.000 1.042 265 S CB -1.325 61.872 63.200 -0.005 0.000 0.911 265 S HN 0.318 nan 8.310 nan 0.000 0.490 266 L N 2.416 123.704 121.223 0.108 0.000 2.257 266 L HA 0.414 4.754 4.340 0.000 0.000 0.290 266 L C 0.462 177.412 176.870 0.132 0.000 1.044 266 L CA 0.335 55.252 54.840 0.129 0.000 0.810 266 L CB 1.021 43.181 42.059 0.168 0.000 1.193 266 L HN 0.116 nan 8.230 nan 0.000 0.425 267 T N 4.984 119.557 114.554 0.031 0.000 2.888 267 T HA 0.471 4.821 4.350 0.000 0.000 0.301 267 T C -0.082 174.636 174.700 0.030 0.000 1.001 267 T CA 0.021 62.070 62.100 -0.085 0.000 1.147 267 T CB 0.362 69.035 68.868 -0.325 0.000 0.931 267 T HN 0.538 nan 8.240 nan 0.000 0.541 268 V N -0.001 119.941 119.914 0.046 0.000 3.160 268 V HA 1.008 5.128 4.120 0.000 0.000 0.310 268 V C -0.594 175.589 176.094 0.148 0.000 1.181 268 V CA -1.661 60.724 62.300 0.140 0.000 1.047 268 V CB 1.812 33.702 31.823 0.112 0.000 1.068 268 V HN 0.947 nan 8.190 nan 0.000 0.441 269 A N 1.151 124.043 122.820 0.119 0.000 2.318 269 A HA 0.867 5.187 4.320 0.000 0.000 0.324 269 A C -0.733 176.827 177.584 -0.039 0.000 1.170 269 A CA -0.670 51.396 52.037 0.048 0.000 0.810 269 A CB 1.477 20.456 19.000 -0.034 0.000 1.198 269 A HN 1.399 nan 8.150 nan 0.000 0.484 270 V N 2.993 122.872 119.914 -0.059 0.000 2.378 270 V HA 0.317 4.437 4.120 0.000 0.000 0.288 270 V C 0.168 176.243 176.094 -0.032 0.000 1.016 270 V CA -0.700 61.526 62.300 -0.123 0.000 0.840 270 V CB 1.363 32.993 31.823 -0.322 0.000 0.994 270 V HN 0.915 nan 8.190 nan 0.000 0.431 271 K N 3.504 123.910 120.400 0.009 0.000 2.312 271 K HA 0.446 4.766 4.320 0.000 0.000 0.287 271 K C 0.307 177.095 176.600 0.314 0.000 1.062 271 K CA -0.159 56.209 56.287 0.135 0.000 0.934 271 K CB 0.766 33.309 32.500 0.071 0.000 1.027 271 K HN 0.908 nan 8.250 nan 0.000 0.478 272 T N 1.400 116.143 114.554 0.315 0.000 2.925 272 T HA 0.528 4.878 4.350 0.000 0.000 0.285 272 T C -0.668 174.167 174.700 0.224 0.000 1.021 272 T CA -1.020 61.264 62.100 0.306 0.000 1.042 272 T CB 1.270 70.256 68.868 0.197 0.000 1.037 272 T HN 0.410 nan 8.240 nan 0.000 0.481 273 L N 1.354 122.574 121.223 -0.004 0.000 2.485 273 L HA 0.667 5.007 4.340 0.000 0.000 0.260 273 L C 0.409 177.296 176.870 0.028 0.000 0.998 273 L CA -0.154 54.611 54.840 -0.124 0.000 0.883 273 L CB 0.395 42.044 42.059 -0.684 0.000 1.196 273 L HN 1.137 nan 8.230 nan 0.000 0.443 274 K N 2.201 122.626 120.400 0.043 0.000 2.991 274 K HA 0.636 4.956 4.320 0.000 0.000 0.338 274 K C 0.895 177.530 176.600 0.058 0.000 1.038 274 K CA 0.866 57.172 56.287 0.031 0.000 1.099 274 K CB -0.920 31.590 32.500 0.016 0.000 1.090 274 K HN 0.842 nan 8.250 nan 0.000 0.449 278 M N 0.167 119.750 119.600 -0.029 0.000 2.562 278 M HA 0.568 5.048 4.480 0.000 0.000 0.257 278 M C 1.924 178.204 176.300 -0.034 0.000 1.099 278 M CA 2.460 57.742 55.300 -0.030 0.000 1.099 278 M CB -1.840 30.746 32.600 -0.023 0.000 1.427 278 M HN 1.477 nan 8.290 nan 0.000 0.489 279 E N -0.180 119.999 120.200 -0.034 0.000 2.447 279 E HA 0.289 4.639 4.350 0.000 0.000 0.195 279 E C 1.918 178.504 176.600 -0.023 0.000 1.028 279 E CA 1.044 57.436 56.400 -0.012 0.000 0.876 279 E CB -1.090 28.623 29.700 0.022 0.000 0.885 279 E HN 0.720 nan 8.360 nan 0.000 0.500 280 V N 1.221 121.064 119.914 -0.119 0.000 2.380 280 V HA -0.311 3.809 4.120 0.000 0.000 0.251 280 V C 2.625 178.641 176.094 -0.132 0.000 1.063 280 V CA 2.262 64.417 62.300 -0.241 0.000 1.055 280 V CB -0.415 31.188 31.823 -0.366 0.000 0.657 280 V HN 0.642 nan 8.190 nan 0.000 0.455 281 E N 0.952 121.105 120.200 -0.079 0.000 2.031 281 E HA -0.253 4.097 4.350 0.000 0.000 0.193 281 E C 2.126 178.714 176.600 -0.020 0.000 0.994 281 E CA 1.715 58.086 56.400 -0.049 0.000 0.800 281 E CB -0.370 29.307 29.700 -0.039 0.000 0.752 281 E HN 0.491 nan 8.360 nan 0.000 0.447 282 E N -0.615 119.583 120.200 -0.004 0.000 2.153 282 E HA -0.133 4.217 4.350 0.000 0.000 0.194 282 E C 1.718 178.325 176.600 0.011 0.000 0.988 282 E CA 0.894 57.293 56.400 -0.003 0.000 0.811 282 E CB -0.478 29.221 29.700 -0.001 0.000 0.746 282 E HN 0.426 nan 8.360 nan 0.000 0.466 283 F N -0.316 119.567 119.950 -0.113 0.000 2.234 283 F HA 0.026 4.553 4.527 0.000 0.000 0.296 283 F C 1.740 177.472 175.800 -0.113 0.000 1.089 283 F CA 0.838 58.773 58.000 -0.109 0.000 1.343 283 F CB 0.147 39.065 39.000 -0.137 0.000 1.040 283 F HN -0.016 nan 8.300 nan 0.000 0.498 284 L N 0.276 121.564 121.223 0.109 0.000 2.240 284 L HA -0.054 4.286 4.340 0.000 0.000 0.211 284 L C 2.681 179.524 176.870 -0.046 0.000 1.106 284 L CA 1.153 56.012 54.840 0.031 0.000 0.793 284 L CB -0.917 41.144 42.059 0.004 0.000 0.927 284 L HN 0.092 nan 8.230 nan 0.000 0.446 285 K N 0.332 120.699 120.400 -0.055 0.000 2.228 285 K HA -0.139 4.181 4.320 0.000 0.000 0.202 285 K C 1.846 178.377 176.600 -0.116 0.000 1.051 285 K CA 1.271 57.517 56.287 -0.068 0.000 0.960 285 K CB -0.453 32.018 32.500 -0.047 0.000 0.743 285 K HN 0.490 nan 8.250 nan 0.000 0.458 286 E N 0.006 120.106 120.200 -0.168 0.000 2.072 286 E HA -0.055 4.295 4.350 0.000 0.000 0.190 286 E C 2.318 178.752 176.600 -0.277 0.000 0.982 286 E CA 0.895 57.153 56.400 -0.237 0.000 0.803 286 E CB -0.203 29.324 29.700 -0.289 0.000 0.755 286 E HN 0.448 nan 8.360 nan 0.000 0.453 287 A N 1.657 124.302 122.820 -0.291 0.000 1.903 287 A HA -0.245 4.075 4.320 0.000 0.000 0.219 287 A C 2.455 179.883 177.584 -0.260 0.000 1.191 287 A CA 2.469 54.344 52.037 -0.269 0.000 0.638 287 A CB -1.048 17.853 19.000 -0.165 0.000 0.823 287 A HN 0.454 nan 8.150 nan 0.000 0.451 288 A N -0.837 121.878 122.820 -0.175 0.000 1.877 288 A HA 0.018 4.338 4.320 0.000 0.000 0.216 288 A C 2.238 179.737 177.584 -0.142 0.000 1.186 288 A CA 1.830 53.786 52.037 -0.134 0.000 0.620 288 A CB -1.003 17.961 19.000 -0.060 0.000 0.822 288 A HN 0.490 nan 8.150 nan 0.000 0.443 289 V N -0.082 119.742 119.914 -0.149 0.000 2.407 289 V HA -0.314 3.806 4.120 0.000 0.000 0.248 289 V C 2.589 178.504 176.094 -0.299 0.000 1.055 289 V CA 2.222 64.410 62.300 -0.186 0.000 1.049 289 V CB -0.772 30.919 31.823 -0.220 0.000 0.662 289 V HN 0.565 nan 8.190 nan 0.000 0.455 290 M N -0.793 118.616 119.600 -0.318 0.000 2.296 290 M HA -0.141 4.339 4.480 0.000 0.000 0.265 290 M C 2.164 178.231 176.300 -0.388 0.000 1.064 290 M CA 1.476 56.568 55.300 -0.346 0.000 1.109 290 M CB -0.381 32.010 32.600 -0.348 0.000 1.396 290 M HN 0.244 nan 8.290 nan 0.000 0.430 291 K N 0.047 120.178 120.400 -0.447 0.000 2.209 291 K HA -0.118 4.203 4.320 0.000 0.000 0.204 291 K C 1.465 178.009 176.600 -0.092 0.000 1.048 291 K CA 0.771 56.769 56.287 -0.481 0.000 0.940 291 K CB 0.058 32.295 32.500 -0.439 0.000 0.729 291 K HN 0.249 nan 8.250 nan 0.000 0.451 292 E N 0.597 120.759 120.200 -0.063 0.000 2.478 292 E HA 0.035 4.385 4.350 0.000 0.000 0.194 292 E C 0.700 177.366 176.600 0.109 0.000 1.045 292 E CA 0.306 56.755 56.400 0.082 0.000 0.868 292 E CB 0.170 29.978 29.700 0.180 0.000 0.885 292 E HN 0.414 nan 8.360 nan 0.000 0.505 293 I N -2.168 118.402 120.570 -0.000 0.000 2.441 293 I HA 0.693 4.863 4.170 0.000 0.000 0.295 293 I C -0.225 175.937 176.117 0.076 0.000 0.994 293 I CA -1.007 60.356 61.300 0.106 0.000 1.144 293 I CB 1.481 39.476 38.000 -0.008 0.000 1.314 293 I HN -0.308 nan 8.210 nan 0.000 0.445 294 K N 3.892 124.333 120.400 0.068 0.000 2.687 294 K HA 0.575 4.896 4.320 0.000 0.000 0.249 294 K C -1.991 174.398 176.600 -0.352 0.000 0.994 294 K CA -0.650 55.598 56.287 -0.065 0.000 0.913 294 K CB 0.990 33.520 32.500 0.050 0.000 1.202 294 K HN 0.982 nan 8.250 nan 0.000 0.460 295 H N 2.480 121.266 119.070 -0.474 0.000 2.974 295 H HA 0.503 5.059 4.556 0.000 0.000 0.366 295 H C -2.007 173.156 175.328 -0.276 0.000 1.155 295 H CA -1.534 54.187 56.048 -0.546 0.000 1.186 295 H CB 2.860 32.096 29.762 -0.876 0.000 1.799 295 H HN 0.326 nan 8.280 nan 0.000 0.541 296 P HA -0.110 nan 4.420 nan 0.000 0.221 296 P C -0.355 176.903 177.300 -0.069 0.000 1.145 296 P CA 1.210 64.174 63.100 -0.227 0.000 0.795 296 P CB 0.274 31.820 31.700 -0.257 0.000 0.775 297 N N -1.023 117.750 118.700 0.121 0.000 2.328 297 N HA 0.260 5.000 4.740 0.000 0.000 0.247 297 N C -0.323 175.192 175.510 0.008 0.000 1.165 297 N CA -0.113 52.978 53.050 0.068 0.000 0.873 297 N CB 0.207 38.722 38.487 0.047 0.000 1.125 297 N HN 0.087 nan 8.380 nan 0.000 0.513 298 L N 0.353 121.570 121.223 -0.009 0.000 2.365 298 L HA 0.442 4.782 4.340 0.000 0.000 0.273 298 L C -0.095 176.736 176.870 -0.065 0.000 1.000 298 L CA -1.223 53.577 54.840 -0.068 0.000 0.819 298 L CB 2.164 44.164 42.059 -0.098 0.000 1.284 298 L HN -0.090 nan 8.230 nan 0.000 0.418 299 V N 3.123 122.996 119.914 -0.068 0.000 2.557 299 V HA -0.053 4.067 4.120 0.000 0.000 0.301 299 V C 0.106 176.166 176.094 -0.056 0.000 1.026 299 V CA 0.108 62.376 62.300 -0.053 0.000 1.137 299 V CB 1.101 32.901 31.823 -0.039 0.000 0.917 299 V HN 0.826 nan 8.190 nan 0.000 0.484 300 Q N 5.444 125.227 119.800 -0.028 0.000 2.314 300 Q HA 0.335 4.675 4.340 0.000 0.000 0.257 300 Q C -0.666 175.334 176.000 0.001 0.000 0.975 300 Q CA -0.247 55.553 55.803 -0.005 0.000 0.933 300 Q CB 1.110 29.867 28.738 0.032 0.000 1.195 300 Q HN 0.818 nan 8.270 nan 0.000 0.426 301 L N 5.022 126.220 121.223 -0.042 0.000 2.513 301 L HA 0.029 4.369 4.340 0.000 0.000 0.272 301 L C -0.154 176.788 176.870 0.121 0.000 1.187 301 L CA 0.953 55.742 54.840 -0.084 0.000 0.895 301 L CB 0.308 42.158 42.059 -0.349 0.000 1.147 301 L HN 0.944 nan 8.230 nan 0.000 0.483 302 L N 4.474 125.771 121.223 0.123 0.000 2.575 302 L HA 0.496 4.836 4.340 0.000 0.000 0.228 302 L C 0.877 177.913 176.870 0.277 0.000 1.075 302 L CA 0.358 55.344 54.840 0.244 0.000 0.867 302 L CB 0.001 42.154 42.059 0.156 0.000 1.097 302 L HN 0.857 nan 8.230 nan 0.000 0.485 303 G N -0.021 108.877 108.800 0.163 0.000 2.340 303 G HA2 0.390 4.350 3.960 0.000 0.000 0.300 303 G HA3 0.390 4.350 3.960 0.000 0.000 0.300 303 G C -1.793 173.129 174.900 0.037 0.000 1.488 303 G CA -0.088 45.107 45.100 0.158 0.000 0.878 303 G HN -0.112 nan 8.290 nan 0.000 0.618 304 V N -3.206 116.767 119.914 0.098 0.000 3.040 304 V HA 0.853 4.973 4.120 0.000 0.000 0.312 304 V C -0.334 175.837 176.094 0.128 0.000 1.115 304 V CA -1.148 61.220 62.300 0.113 0.000 0.998 304 V CB 1.659 33.539 31.823 0.095 0.000 1.042 304 V HN 1.322 nan 8.190 nan 0.000 0.433 305 C N 2.587 121.987 119.300 0.166 0.000 2.362 305 C HA 0.704 5.164 4.460 0.000 0.000 0.309 305 C C 0.970 176.043 174.990 0.139 0.000 1.110 305 C CA 0.314 59.355 59.018 0.038 0.000 1.485 305 C CB -0.133 27.469 27.740 -0.230 0.000 1.949 305 C HN 1.107 nan 8.230 nan 0.000 0.419 306 T N -2.298 112.366 114.554 0.184 0.000 3.380 306 T HA 0.321 4.671 4.350 0.000 0.000 0.289 306 T C 0.964 175.836 174.700 0.285 0.000 1.012 306 T CA 0.254 62.578 62.100 0.375 0.000 0.944 306 T CB 0.089 69.139 68.868 0.303 0.000 1.172 306 T HN 0.632 nan 8.240 nan 0.000 0.502 307 R N 0.206 120.764 120.500 0.096 0.000 2.164 307 R HA 0.785 5.125 4.340 0.000 0.000 0.198 307 R C 0.914 177.205 176.300 -0.015 0.000 1.028 307 R CA 1.077 57.208 56.100 0.051 0.000 1.083 307 R CB -0.642 29.659 30.300 0.000 0.000 1.026 307 R HN 0.814 nan 8.270 nan 0.000 0.514 308 E N 0.838 120.907 120.200 -0.218 0.000 2.367 308 E HA 0.639 4.989 4.350 0.000 0.000 0.273 308 E C -3.037 173.023 176.600 -0.901 0.000 0.903 308 E CA -2.198 53.975 56.400 -0.377 0.000 0.764 308 E CB 1.757 31.310 29.700 -0.245 0.000 1.252 308 E HN 0.244 nan 8.360 nan 0.000 0.446 309 P HA 0.171 nan 4.420 nan 0.000 0.266 309 P C -2.267 174.692 177.300 -0.569 0.000 1.193 309 P CA -0.525 61.951 63.100 -1.040 0.000 0.770 309 P CB -0.025 31.390 31.700 -0.474 0.000 0.836 310 P HA 0.201 nan 4.420 nan 0.000 0.279 310 P C -0.879 176.097 177.300 -0.540 0.000 1.239 310 P CA -0.122 62.742 63.100 -0.394 0.000 0.789 310 P CB 0.366 31.996 31.700 -0.116 0.000 0.933 311 F N 1.732 121.570 119.950 -0.187 0.000 2.456 311 F HA 0.290 4.817 4.527 0.000 0.000 0.358 311 F C 0.746 176.663 175.800 0.195 0.000 1.095 311 F CA 0.133 58.030 58.000 -0.172 0.000 1.216 311 F CB 0.262 38.965 39.000 -0.493 0.000 1.125 311 F HN 0.236 nan 8.300 nan 0.000 0.549 312 Y N 3.225 123.681 120.300 0.260 0.000 2.429 312 Y HA 0.663 5.213 4.550 0.000 0.000 0.342 312 Y C -0.144 175.954 175.900 0.331 0.000 1.004 312 Y CA -1.269 56.985 58.100 0.256 0.000 1.075 312 Y CB 2.098 40.599 38.460 0.069 0.000 1.214 312 Y HN 0.291 nan 8.280 nan 0.000 0.455 313 I N 4.771 125.554 120.570 0.355 0.000 2.466 313 I HA 0.384 4.554 4.170 0.000 0.000 0.289 313 I C -1.028 175.080 176.117 -0.015 0.000 1.026 313 I CA -0.604 60.731 61.300 0.059 0.000 1.078 313 I CB 2.103 39.988 38.000 -0.193 0.000 1.249 313 I HN 0.411 nan 8.210 nan 0.000 0.429 314 I N 5.453 125.990 120.570 -0.055 0.000 2.436 314 I HA 0.457 4.627 4.170 0.000 0.000 0.289 314 I C 0.188 176.261 176.117 -0.074 0.000 1.010 314 I CA -0.250 60.995 61.300 -0.092 0.000 1.098 314 I CB 2.120 40.018 38.000 -0.170 0.000 1.266 314 I HN 0.591 nan 8.210 nan 0.000 0.434 315 T N 0.935 115.461 114.554 -0.046 0.000 2.858 315 T HA 0.484 4.834 4.350 0.000 0.000 0.285 315 T C -0.318 174.408 174.700 0.043 0.000 1.052 315 T CA -0.986 61.106 62.100 -0.013 0.000 1.009 315 T CB 1.441 70.284 68.868 -0.041 0.000 1.241 315 T HN 0.651 nan 8.240 nan 0.000 0.542 316 E N 0.278 120.513 120.200 0.058 0.000 2.438 316 E HA 0.201 4.551 4.350 0.000 0.000 0.261 316 E C -1.152 175.510 176.600 0.103 0.000 1.103 316 E CA -0.704 55.753 56.400 0.095 0.000 0.959 316 E CB 0.256 29.996 29.700 0.066 0.000 0.958 316 E HN 0.548 nan 8.360 nan 0.000 0.447 317 F N 2.284 122.231 119.950 -0.006 0.000 2.443 317 F HA 0.358 4.885 4.527 0.000 0.000 0.335 317 F C -0.659 175.127 175.800 -0.023 0.000 1.104 317 F CA -1.167 56.813 58.000 -0.032 0.000 1.013 317 F CB 1.397 40.382 39.000 -0.026 0.000 1.136 317 F HN 0.328 nan 8.300 nan 0.000 0.470 318 M N 5.967 125.207 119.600 -0.600 0.000 2.072 318 M HA 0.173 4.654 4.480 0.000 0.000 0.331 318 M C 0.979 177.033 176.300 -0.411 0.000 1.004 318 M CA -0.299 54.811 55.300 -0.316 0.000 0.952 318 M CB 1.097 33.553 32.600 -0.240 0.000 1.511 318 M HN 0.716 nan 8.290 nan 0.000 0.422 319 T N 1.781 116.295 114.554 -0.068 0.000 2.737 319 T HA -0.174 4.176 4.350 0.000 0.000 0.269 319 T C 0.967 175.515 174.700 -0.253 0.000 1.040 319 T CA 2.023 64.094 62.100 -0.048 0.000 1.142 319 T CB -0.194 68.606 68.868 -0.114 0.000 0.861 319 T HN 0.548 nan 8.240 nan 0.000 0.456 320 Y N 0.943 121.206 120.300 -0.061 0.000 2.524 320 Y HA 0.435 4.985 4.550 0.000 0.000 0.266 320 Y C 1.681 177.588 175.900 0.012 0.000 1.180 320 Y CA -0.166 57.936 58.100 0.003 0.000 1.244 320 Y CB -0.136 38.304 38.460 -0.034 0.000 1.125 320 Y HN 0.410 nan 8.280 nan 0.000 0.524 321 G N 1.530 110.331 108.800 0.001 0.000 2.562 321 G HA2 -0.305 3.655 3.960 0.000 0.000 0.250 321 G HA3 -0.305 3.655 3.960 0.000 0.000 0.250 321 G C -0.185 174.773 174.900 0.097 0.000 1.269 321 G CA -0.246 44.872 45.100 0.030 0.000 0.919 321 G HN 0.458 nan 8.290 nan 0.000 0.574 322 N N 0.312 119.134 118.700 0.204 0.000 2.515 322 N HA 0.353 5.093 4.740 0.000 0.000 0.279 322 N C 1.401 177.041 175.510 0.216 0.000 1.164 322 N CA -0.084 53.114 53.050 0.247 0.000 0.982 322 N CB 1.932 40.648 38.487 0.382 0.000 1.170 322 N HN 0.857 nan 8.380 nan 0.000 0.474 323 L N 1.216 122.541 121.223 0.170 0.000 2.131 323 L HA -0.110 4.230 4.340 0.000 0.000 0.210 323 L C 2.102 179.097 176.870 0.208 0.000 1.092 323 L CA 1.230 56.166 54.840 0.159 0.000 0.759 323 L CB -0.906 41.195 42.059 0.069 0.000 0.903 323 L HN 0.727 nan 8.230 nan 0.000 0.435 324 L N -0.358 120.975 121.223 0.184 0.000 1.976 324 L HA -0.218 4.122 4.340 0.000 0.000 0.209 324 L C 2.119 179.095 176.870 0.177 0.000 1.071 324 L CA 2.097 57.041 54.840 0.173 0.000 0.746 324 L CB -1.029 41.124 42.059 0.158 0.000 0.890 324 L HN 0.313 nan 8.230 nan 0.000 0.432 325 D N -1.754 118.753 120.400 0.178 0.000 2.144 325 D HA -0.252 4.388 4.640 0.000 0.000 0.199 325 D C 2.039 178.457 176.300 0.196 0.000 0.984 325 D CA 1.521 55.618 54.000 0.162 0.000 0.834 325 D CB -0.393 40.497 40.800 0.150 0.000 0.955 325 D HN 0.483 nan 8.370 nan 0.000 0.465 326 Y N 1.513 121.885 120.300 0.120 0.000 2.128 326 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 326 Y C 2.217 178.190 175.900 0.122 0.000 1.154 326 Y CA 1.380 59.557 58.100 0.128 0.000 1.149 326 Y CB -0.386 38.152 38.460 0.130 0.000 0.976 326 Y HN -0.088 nan 8.280 nan 0.000 0.505 327 L N -0.325 121.011 121.223 0.187 0.000 2.083 327 L HA -0.235 4.105 4.340 0.000 0.000 0.209 327 L C 2.564 179.506 176.870 0.119 0.000 1.083 327 L CA 1.562 56.486 54.840 0.140 0.000 0.752 327 L CB -0.446 41.702 42.059 0.148 0.000 0.899 327 L HN 0.184 nan 8.230 nan 0.000 0.433 328 R N -0.132 120.421 120.500 0.089 0.000 2.090 328 R HA -0.099 4.241 4.340 0.000 0.000 0.228 328 R C 1.806 178.106 176.300 0.001 0.000 1.110 328 R CA 1.059 57.194 56.100 0.060 0.000 0.973 328 R CB -0.048 30.295 30.300 0.073 0.000 0.869 328 R HN 0.419 nan 8.270 nan 0.000 0.440 329 E N 0.121 120.310 120.200 -0.018 0.000 2.474 329 E HA -0.006 4.344 4.350 0.000 0.000 0.194 329 E C 0.539 177.076 176.600 -0.105 0.000 1.041 329 E CA -0.080 56.297 56.400 -0.039 0.000 0.874 329 E CB 0.255 29.960 29.700 0.009 0.000 0.914 329 E HN 0.356 nan 8.360 nan 0.000 0.498 330 C N 0.948 120.134 119.300 -0.189 0.000 2.580 330 C HA 0.317 4.777 4.460 0.000 0.000 0.371 330 C C 0.600 175.497 174.990 -0.155 0.000 1.308 330 C CA -1.482 57.379 59.018 -0.262 0.000 2.428 330 C CB 0.247 27.720 27.740 -0.445 0.000 2.529 330 C HN 0.135 nan 8.230 nan 0.000 0.657 331 N N 1.187 119.819 118.700 -0.115 0.000 2.405 331 N HA 0.166 4.906 4.740 0.000 0.000 0.260 331 N C 1.026 176.487 175.510 -0.083 0.000 1.152 331 N CA 0.074 53.077 53.050 -0.079 0.000 0.948 331 N CB 0.212 38.681 38.487 -0.030 0.000 1.111 331 N HN 0.723 nan 8.380 nan 0.000 0.485 332 R N 1.957 122.378 120.500 -0.132 0.000 2.189 332 R HA -0.008 4.332 4.340 0.000 0.000 0.218 332 R C 1.195 177.463 176.300 -0.052 0.000 1.074 332 R CA 0.700 56.711 56.100 -0.149 0.000 0.991 332 R CB 0.215 30.308 30.300 -0.345 0.000 0.883 332 R HN 0.641 nan 8.270 nan 0.000 0.457 333 Q N 0.472 120.246 119.800 -0.044 0.000 2.170 333 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 333 Q C 1.727 177.734 176.000 0.011 0.000 0.976 333 Q CA 1.303 57.099 55.803 -0.013 0.000 0.858 333 Q CB 0.061 28.792 28.738 -0.012 0.000 0.907 333 Q HN 0.508 nan 8.270 nan 0.000 0.433 334 E N 0.158 120.369 120.200 0.019 0.000 2.075 334 E HA -0.032 4.318 4.350 0.000 0.000 0.190 334 E C 0.074 176.677 176.600 0.005 0.000 0.969 334 E CA 0.321 56.751 56.400 0.050 0.000 0.815 334 E CB 0.635 30.390 29.700 0.092 0.000 0.776 334 E HN -0.002 nan 8.360 nan 0.000 0.457 335 V N 4.528 124.442 119.914 0.001 0.000 2.096 335 V HA 0.068 4.188 4.120 0.000 0.000 0.259 335 V C -0.206 175.946 176.094 0.096 0.000 1.420 335 V CA -0.495 61.792 62.300 -0.022 0.000 1.336 335 V CB -0.664 31.191 31.823 0.053 0.000 1.394 335 V HN 0.288 nan 8.190 nan 0.000 0.494 336 N N 2.995 121.719 118.700 0.040 0.000 2.593 336 N HA 0.499 5.239 4.740 0.000 0.000 0.304 336 N C 1.337 176.882 175.510 0.058 0.000 1.296 336 N CA -0.167 52.932 53.050 0.081 0.000 0.950 336 N CB 0.721 39.235 38.487 0.045 0.000 1.127 336 N HN 0.143 nan 8.380 nan 0.000 0.587 337 A N -0.225 122.632 122.820 0.062 0.000 1.908 337 A HA -0.074 4.246 4.320 0.000 0.000 0.218 337 A C 2.139 179.761 177.584 0.064 0.000 1.181 337 A CA 1.917 53.983 52.037 0.049 0.000 0.627 337 A CB -1.207 17.824 19.000 0.052 0.000 0.818 337 A HN 0.409 nan 8.150 nan 0.000 0.445 338 V N -0.302 119.666 119.914 0.090 0.000 2.295 338 V HA -0.249 3.871 4.120 0.000 0.000 0.246 338 V C 2.592 178.779 176.094 0.155 0.000 1.049 338 V CA 2.039 64.438 62.300 0.165 0.000 1.024 338 V CB -0.887 31.025 31.823 0.148 0.000 0.648 338 V HN 0.387 nan 8.190 nan 0.000 0.447 339 V N -0.001 119.945 119.914 0.055 0.000 2.287 339 V HA -0.294 3.826 4.120 0.000 0.000 0.248 339 V C 2.357 178.434 176.094 -0.028 0.000 1.053 339 V CA 2.174 64.472 62.300 -0.002 0.000 1.027 339 V CB -0.703 30.986 31.823 -0.223 0.000 0.646 339 V HN 0.447 nan 8.190 nan 0.000 0.447 340 L N -0.937 120.244 121.223 -0.070 0.000 2.013 340 L HA -0.247 4.093 4.340 0.000 0.000 0.212 340 L C 2.523 179.313 176.870 -0.134 0.000 1.073 340 L CA 1.429 56.186 54.840 -0.140 0.000 0.753 340 L CB -0.744 41.198 42.059 -0.195 0.000 0.890 340 L HN 0.316 nan 8.230 nan 0.000 0.432 341 L N -0.993 120.199 121.223 -0.052 0.000 2.046 341 L HA -0.267 4.073 4.340 0.000 0.000 0.208 341 L C 2.488 179.196 176.870 -0.270 0.000 1.077 341 L CA 1.724 56.541 54.840 -0.039 0.000 0.747 341 L CB -0.744 41.416 42.059 0.168 0.000 0.896 341 L HN 0.204 nan 8.230 nan 0.000 0.432 342 Y N -0.679 119.282 120.300 -0.565 0.000 2.242 342 Y HA -0.249 4.301 4.550 0.000 0.000 0.291 342 Y C 2.386 178.006 175.900 -0.467 0.000 1.137 342 Y CA 1.704 59.276 58.100 -0.880 0.000 1.181 342 Y CB -0.335 37.705 38.460 -0.700 0.000 0.989 342 Y HN 0.179 nan 8.280 nan 0.000 0.527 343 M N -0.319 119.049 119.600 -0.387 0.000 2.108 343 M HA -0.256 4.224 4.480 0.000 0.000 0.261 343 M C 2.440 178.510 176.300 -0.382 0.000 1.066 343 M CA 1.973 57.036 55.300 -0.395 0.000 1.107 343 M CB -0.569 31.890 32.600 -0.236 0.000 1.356 343 M HN 0.409 nan 8.290 nan 0.000 0.406 344 A N -0.160 122.405 122.820 -0.426 0.000 1.873 344 A HA -0.123 4.198 4.320 0.000 0.000 0.215 344 A C 2.165 179.418 177.584 -0.553 0.000 1.186 344 A CA 2.050 53.755 52.037 -0.552 0.000 0.616 344 A CB -1.143 17.315 19.000 -0.903 0.000 0.823 344 A HN 0.458 nan 8.150 nan 0.000 0.442 345 T N 0.570 114.795 114.554 -0.548 0.000 2.624 345 T HA -0.276 4.074 4.350 0.000 0.000 0.268 345 T C 2.057 176.717 174.700 -0.066 0.000 1.041 345 T CA 2.024 64.009 62.100 -0.193 0.000 1.159 345 T CB -0.435 68.354 68.868 -0.132 0.000 0.863 345 T HN 0.644 nan 8.240 nan 0.000 0.434 346 Q N 0.251 119.906 119.800 -0.242 0.000 2.050 346 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 346 Q C 2.485 178.393 176.000 -0.154 0.000 0.980 346 Q CA 1.401 57.080 55.803 -0.207 0.000 0.840 346 Q CB -0.487 28.015 28.738 -0.393 0.000 0.898 346 Q HN 0.524 nan 8.270 nan 0.000 0.424 347 I N 1.130 121.605 120.570 -0.159 0.000 2.194 347 I HA -0.315 3.855 4.170 0.000 0.000 0.246 347 I C 2.621 178.672 176.117 -0.110 0.000 1.093 347 I CA 1.500 62.745 61.300 -0.091 0.000 1.355 347 I CB -0.450 37.551 38.000 0.001 0.000 1.046 347 I HN 0.241 nan 8.210 nan 0.000 0.413 348 S N -0.763 114.899 115.700 -0.062 0.000 2.402 348 S HA -0.169 4.301 4.470 0.000 0.000 0.229 348 S C 2.101 176.548 174.600 -0.254 0.000 1.021 348 S CA 1.216 59.294 58.200 -0.204 0.000 0.974 348 S CB -0.466 62.752 63.200 0.030 0.000 0.800 348 S HN 0.457 nan 8.310 nan 0.000 0.484 349 S N 2.297 117.837 115.700 -0.267 0.000 2.355 349 S HA 0.039 4.509 4.470 0.000 0.000 0.222 349 S C 2.212 176.523 174.600 -0.483 0.000 1.031 349 S CA 1.205 59.106 58.200 -0.498 0.000 0.993 349 S CB -1.040 61.970 63.200 -0.317 0.000 0.859 349 S HN 0.779 nan 8.310 nan 0.000 0.453 350 A N 1.971 124.509 122.820 -0.471 0.000 1.917 350 A HA -0.119 4.201 4.320 0.000 0.000 0.219 350 A C 2.290 179.588 177.584 -0.477 0.000 1.182 350 A CA 2.008 53.655 52.037 -0.650 0.000 0.633 350 A CB -0.637 18.163 19.000 -0.333 0.000 0.819 350 A HN 0.587 nan 8.150 nan 0.000 0.448 351 M N -1.197 118.081 119.600 -0.535 0.000 2.288 351 M HA -0.016 4.464 4.480 0.000 0.000 0.266 351 M C 1.940 177.925 176.300 -0.525 0.000 1.072 351 M CA 1.244 56.073 55.300 -0.785 0.000 1.132 351 M CB -1.294 30.234 32.600 -1.787 0.000 1.386 351 M HN 0.664 nan 8.290 nan 0.000 0.432 352 E N -0.113 119.899 120.200 -0.314 0.000 2.049 352 E HA -0.270 4.080 4.350 0.000 0.000 0.198 352 E C 2.032 178.609 176.600 -0.039 0.000 1.007 352 E CA 1.589 57.951 56.400 -0.063 0.000 0.809 352 E CB -0.248 29.418 29.700 -0.058 0.000 0.749 352 E HN 0.436 nan 8.360 nan 0.000 0.450 353 Y N 1.227 121.387 120.300 -0.234 0.000 2.069 353 Y HA -0.294 4.256 4.550 0.000 0.000 0.278 353 Y C 2.065 177.939 175.900 -0.042 0.000 1.175 353 Y CA 2.118 60.127 58.100 -0.152 0.000 1.134 353 Y CB -0.390 37.866 38.460 -0.341 0.000 0.965 353 Y HN 0.056 nan 8.280 nan 0.000 0.498 354 L N 0.027 121.233 121.223 -0.028 0.000 2.083 354 L HA -0.228 4.112 4.340 0.000 0.000 0.209 354 L C 2.570 179.465 176.870 0.041 0.000 1.083 354 L CA 1.885 56.754 54.840 0.048 0.000 0.752 354 L CB -0.715 41.390 42.059 0.076 0.000 0.899 354 L HN 0.368 nan 8.230 nan 0.000 0.433 355 E N 0.746 120.965 120.200 0.033 0.000 2.058 355 E HA -0.288 4.062 4.350 0.000 0.000 0.194 355 E C 2.217 178.812 176.600 -0.009 0.000 0.997 355 E CA 1.485 57.932 56.400 0.079 0.000 0.801 355 E CB 0.068 29.875 29.700 0.179 0.000 0.746 355 E HN 0.303 nan 8.360 nan 0.000 0.450 356 K N 0.074 120.437 120.400 -0.061 0.000 2.148 356 K HA -0.073 4.247 4.320 0.000 0.000 0.204 356 K C 1.659 178.165 176.600 -0.156 0.000 1.050 356 K CA 0.952 57.183 56.287 -0.093 0.000 0.942 356 K CB 0.158 32.603 32.500 -0.093 0.000 0.724 356 K HN -0.015 nan 8.250 nan 0.000 0.446 357 K N 0.411 120.680 120.400 -0.219 0.000 2.417 357 K HA 0.070 4.390 4.320 0.000 0.000 0.196 357 K C -0.121 176.215 176.600 -0.440 0.000 1.023 357 K CA 0.004 56.125 56.287 -0.276 0.000 1.122 357 K CB 0.260 32.649 32.500 -0.186 0.000 0.850 357 K HN 0.184 nan 8.250 nan 0.000 0.521 358 N N 0.455 118.994 118.700 -0.269 0.000 2.708 358 N HA -0.198 4.542 4.740 0.000 0.000 0.251 358 N C -0.683 174.627 175.510 -0.334 0.000 1.123 358 N CA 1.011 53.904 53.050 -0.262 0.000 0.739 358 N CB -1.383 36.950 38.487 -0.257 0.000 1.113 358 N HN 0.125 nan 8.380 nan 0.000 0.561 359 F N 0.558 120.484 119.950 -0.038 0.000 2.371 359 F HA 0.515 5.042 4.527 0.000 0.000 0.329 359 F C 1.325 177.138 175.800 0.023 0.000 1.107 359 F CA -0.434 57.553 58.000 -0.021 0.000 1.137 359 F CB 0.913 39.889 39.000 -0.041 0.000 1.214 359 F HN -0.159 nan 8.300 nan 0.000 0.536 360 I N 2.057 122.774 120.570 0.244 0.000 2.465 360 I HA 0.144 4.314 4.170 0.000 0.000 0.291 360 I C 0.794 177.030 176.117 0.197 0.000 1.014 360 I CA -0.569 60.860 61.300 0.214 0.000 1.093 360 I CB 1.778 39.891 38.000 0.188 0.000 1.267 360 I HN 0.702 nan 8.210 nan 0.000 0.431 361 H N 6.344 125.492 119.070 0.129 0.000 2.343 361 H HA 0.091 4.647 4.556 0.000 0.000 0.303 361 H C 1.155 176.530 175.328 0.079 0.000 1.068 361 H CA 1.848 57.937 56.048 0.069 0.000 1.359 361 H CB 0.500 30.290 29.762 0.046 0.000 1.402 361 H HN 0.625 nan 8.280 nan 0.000 0.515 362 R N -0.914 119.806 120.500 0.366 0.000 3.590 362 R HA -0.165 4.175 4.340 0.000 0.000 0.463 362 R C -0.464 176.050 176.300 0.357 0.000 0.657 362 R CA 1.347 57.627 56.100 0.301 0.000 1.512 362 R CB -1.449 28.870 30.300 0.032 0.000 2.154 362 R HN 0.381 nan 8.270 nan 0.000 0.409 363 D N 0.283 120.979 120.400 0.493 0.000 3.216 363 D HA 0.162 4.802 4.640 0.000 0.000 0.348 363 D C -1.069 175.295 176.300 0.106 0.000 1.407 363 D CA -0.322 53.879 54.000 0.335 0.000 0.744 363 D CB 0.245 41.222 40.800 0.295 0.000 1.264 363 D HN 0.026 nan 8.370 nan 0.000 0.543 364 L N 1.517 122.702 121.223 -0.064 0.000 2.416 364 L HA 0.668 5.008 4.340 0.000 0.000 0.272 364 L C -0.327 176.501 176.870 -0.071 0.000 1.161 364 L CA 0.445 55.117 54.840 -0.280 0.000 0.845 364 L CB 0.760 42.714 42.059 -0.175 0.000 1.119 364 L HN 0.246 nan 8.230 nan 0.000 0.464 365 A N 3.486 126.229 122.820 -0.129 0.000 2.569 365 A HA 0.619 4.939 4.320 0.000 0.000 0.292 365 A C 0.283 177.842 177.584 -0.042 0.000 1.032 365 A CA -0.152 51.813 52.037 -0.120 0.000 0.669 365 A CB -0.029 18.602 19.000 -0.614 0.000 1.290 365 A HN 1.090 nan 8.150 nan 0.000 0.422 366 A N 0.514 123.380 122.820 0.076 0.000 2.070 366 A HA -0.105 4.215 4.320 0.000 0.000 0.220 366 A C 1.851 179.476 177.584 0.069 0.000 1.159 366 A CA 1.909 53.988 52.037 0.070 0.000 0.656 366 A CB -0.590 18.484 19.000 0.124 0.000 0.800 366 A HN 1.080 nan 8.150 nan 0.000 0.453 367 R N -1.065 119.458 120.500 0.038 0.000 2.235 367 R HA 0.051 4.391 4.340 0.000 0.000 0.213 367 R C 0.516 176.929 176.300 0.189 0.000 1.059 367 R CA 1.258 57.427 56.100 0.115 0.000 0.997 367 R CB -0.353 29.979 30.300 0.054 0.000 0.884 367 R HN 0.256 nan 8.270 nan 0.000 0.462 368 N N 0.180 118.864 118.700 -0.027 0.000 2.251 368 N HA 0.124 4.864 4.740 0.000 0.000 0.217 368 N C -0.961 174.334 175.510 -0.357 0.000 1.124 368 N CA -0.038 52.806 53.050 -0.344 0.000 0.843 368 N CB 0.518 38.842 38.487 -0.271 0.000 1.024 368 N HN 0.171 nan 8.380 nan 0.000 0.501 369 C N 0.524 119.778 119.300 -0.077 0.000 2.561 369 C HA 0.636 5.096 4.460 0.000 0.000 0.319 369 C C 0.121 175.159 174.990 0.080 0.000 1.198 369 C CA -0.942 58.051 59.018 -0.042 0.000 1.665 369 C CB 1.261 28.970 27.740 -0.052 0.000 2.258 369 C HN 0.131 nan 8.230 nan 0.000 0.493 370 L N 1.710 122.954 121.223 0.036 0.000 2.341 370 L HA 0.832 5.172 4.340 0.000 0.000 0.267 370 L C -0.755 176.072 176.870 -0.072 0.000 1.009 370 L CA -0.613 54.243 54.840 0.026 0.000 0.819 370 L CB 1.676 43.746 42.059 0.018 0.000 1.323 370 L HN 0.354 nan 8.230 nan 0.000 0.425 371 V N 0.672 120.521 119.914 -0.109 0.000 2.495 371 V HA 0.752 4.872 4.120 0.000 0.000 0.298 371 V C 0.388 176.436 176.094 -0.077 0.000 1.031 371 V CA -0.330 61.841 62.300 -0.214 0.000 0.871 371 V CB 1.334 32.814 31.823 -0.572 0.000 0.988 371 V HN 0.918 nan 8.190 nan 0.000 0.432 372 G N 2.773 111.542 108.800 -0.052 0.000 3.039 372 G HA2 0.583 4.543 3.960 0.000 0.000 0.159 372 G HA3 0.583 4.543 3.960 0.000 0.000 0.159 372 G C -0.740 174.215 174.900 0.092 0.000 1.284 372 G CA -0.415 44.739 45.100 0.089 0.000 0.996 372 G HN 0.592 nan 8.290 nan 0.000 0.592 373 E N 0.204 120.468 120.200 0.105 0.000 2.349 373 E HA 0.273 4.624 4.350 0.000 0.000 0.265 373 E C -0.035 176.503 176.600 -0.103 0.000 1.064 373 E CA -0.258 56.176 56.400 0.056 0.000 0.886 373 E CB 0.440 30.208 29.700 0.114 0.000 1.036 373 E HN 0.388 nan 8.360 nan 0.000 0.413 374 N N 2.781 121.328 118.700 -0.255 0.000 2.727 374 N HA -0.268 4.472 4.740 0.000 0.000 0.249 374 N C -0.953 174.421 175.510 -0.226 0.000 1.048 374 N CA 1.440 54.304 53.050 -0.311 0.000 0.714 374 N CB -1.770 36.684 38.487 -0.055 0.000 0.959 374 N HN 0.783 nan 8.380 nan 0.000 0.544 375 H N -4.044 115.016 119.070 -0.017 0.000 2.862 375 H HA -0.196 4.360 4.556 0.000 0.000 0.290 375 H C 0.458 175.757 175.328 -0.048 0.000 1.211 375 H CA 0.693 56.734 56.048 -0.013 0.000 1.140 375 H CB -1.289 28.575 29.762 0.170 0.000 1.341 375 H HN 0.376 nan 8.280 nan 0.000 0.392 376 L N 0.924 122.134 121.223 -0.022 0.000 2.416 376 L HA 0.449 4.789 4.340 0.000 0.000 0.272 376 L C -0.141 176.635 176.870 -0.156 0.000 1.161 376 L CA -0.102 54.694 54.840 -0.074 0.000 0.845 376 L CB 0.996 43.042 42.059 -0.022 0.000 1.119 376 L HN 0.103 nan 8.230 nan 0.000 0.464 377 V N 4.647 124.439 119.914 -0.204 0.000 2.623 377 V HA 0.538 4.658 4.120 0.000 0.000 0.304 377 V C -0.501 175.504 176.094 -0.147 0.000 1.054 377 V CA -0.800 61.387 62.300 -0.188 0.000 0.882 377 V CB 1.817 33.501 31.823 -0.233 0.000 1.002 377 V HN 0.701 nan 8.190 nan 0.000 0.424 378 K N 2.551 122.886 120.400 -0.108 0.000 2.324 378 K HA 0.704 5.024 4.320 0.000 0.000 0.253 378 K C -0.912 175.635 176.600 -0.089 0.000 0.932 378 K CA -0.481 55.754 56.287 -0.086 0.000 0.799 378 K CB 2.222 34.683 32.500 -0.065 0.000 1.154 378 K HN 0.441 nan 8.250 nan 0.000 0.425 379 V N 2.960 122.814 119.914 -0.099 0.000 2.530 379 V HA 0.661 4.781 4.120 0.000 0.000 0.282 379 V C 0.118 176.146 176.094 -0.109 0.000 1.048 379 V CA -0.058 62.177 62.300 -0.109 0.000 0.997 379 V CB 0.964 32.721 31.823 -0.110 0.000 0.987 379 V HN 0.931 nan 8.190 nan 0.000 0.477 380 A N 3.779 126.487 122.820 -0.187 0.000 2.507 380 A HA 0.869 5.189 4.320 0.000 0.000 0.284 380 A C -1.186 176.190 177.584 -0.346 0.000 1.281 380 A CA -0.444 51.419 52.037 -0.291 0.000 0.744 380 A CB 1.881 20.655 19.000 -0.376 0.000 1.332 380 A HN 0.657 nan 8.150 nan 0.000 0.454 381 D N -0.884 119.234 120.400 -0.470 0.000 2.354 381 D HA 0.355 4.996 4.640 0.000 0.000 0.230 381 D C -0.979 175.191 176.300 -0.217 0.000 1.361 381 D CA -0.279 53.507 54.000 -0.356 0.000 0.992 381 D CB 0.168 40.734 40.800 -0.389 0.000 1.409 381 D HN 0.303 nan 8.370 nan 0.000 0.573 382 F N 1.508 121.472 119.950 0.023 0.000 2.765 382 F HA 0.249 4.776 4.527 0.000 0.000 0.302 382 F C 1.979 177.780 175.800 0.001 0.000 1.111 382 F CA -0.097 57.922 58.000 0.031 0.000 1.359 382 F CB 0.662 39.759 39.000 0.162 0.000 1.097 382 F HN 0.597 nan 8.300 nan 0.000 0.577 383 G N 1.807 110.657 108.800 0.083 0.000 2.314 383 G HA2 -0.291 3.669 3.960 0.000 0.000 0.292 383 G HA3 -0.291 3.669 3.960 0.000 0.000 0.292 383 G C 0.649 175.531 174.900 -0.030 0.000 1.059 383 G CA 0.099 45.196 45.100 -0.004 0.000 0.982 383 G HN 0.469 nan 8.290 nan 0.000 0.505 384 L N 0.541 121.744 121.223 -0.032 0.000 2.376 384 L HA -0.031 4.309 4.340 0.000 0.000 0.219 384 L C 2.910 179.507 176.870 -0.455 0.000 1.133 384 L CA 1.486 56.276 54.840 -0.084 0.000 0.816 384 L CB -0.322 41.818 42.059 0.135 0.000 0.933 384 L HN 0.612 nan 8.230 nan 0.000 0.449 385 S N -0.553 114.677 115.700 -0.783 0.000 2.474 385 S HA -0.136 4.334 4.470 0.000 0.000 0.235 385 S C 2.250 176.587 174.600 -0.438 0.000 0.997 385 S CA 0.601 58.169 58.200 -1.054 0.000 0.949 385 S CB -0.177 62.527 63.200 -0.825 0.000 0.766 385 S HN 0.328 nan 8.310 nan 0.000 0.517 386 R N 1.105 121.446 120.500 -0.265 0.000 2.062 386 R HA 0.336 4.676 4.340 0.000 0.000 0.226 386 R C 2.399 178.640 176.300 -0.098 0.000 1.125 386 R CA 1.199 57.215 56.100 -0.140 0.000 0.966 386 R CB -1.689 28.559 30.300 -0.087 0.000 0.861 386 R HN 0.622 nan 8.270 nan 0.000 0.433 387 L N -0.191 120.978 121.223 -0.089 0.000 2.013 387 L HA 0.188 4.528 4.340 0.000 0.000 0.204 387 L C 2.025 178.881 176.870 -0.024 0.000 1.081 387 L CA 0.687 55.501 54.840 -0.044 0.000 0.751 387 L CB -0.748 41.293 42.059 -0.031 0.000 0.901 387 L HN 0.185 nan 8.230 nan 0.000 0.440 393 Y N 2.112 122.481 120.300 0.115 0.000 2.341 393 Y HA 0.663 5.213 4.550 0.000 0.000 0.337 393 Y C 0.177 176.134 175.900 0.095 0.000 1.014 393 Y CA -0.566 57.601 58.100 0.112 0.000 1.111 393 Y CB 1.642 40.140 38.460 0.063 0.000 1.194 393 Y HN -0.040 nan 8.280 nan 0.000 0.462 394 T N 2.932 117.634 114.554 0.246 0.000 2.797 394 T HA 0.595 4.945 4.350 0.000 0.000 0.279 394 T C -0.223 174.553 174.700 0.126 0.000 0.991 394 T CA -0.766 61.434 62.100 0.165 0.000 0.979 394 T CB 0.939 69.897 68.868 0.151 0.000 0.943 394 T HN 0.743 nan 8.240 nan 0.000 0.444 395 A N 3.442 126.307 122.820 0.076 0.000 2.451 395 A HA 0.322 4.642 4.320 0.000 0.000 0.266 395 A C -0.053 177.572 177.584 0.068 0.000 1.119 395 A CA -0.070 51.974 52.037 0.012 0.000 0.786 395 A CB -0.141 18.854 19.000 -0.008 0.000 1.061 395 A HN 0.926 nan 8.150 nan 0.000 0.503 396 H N 2.587 121.601 119.070 -0.093 0.000 2.906 396 H HA 0.436 4.992 4.556 0.000 0.000 0.324 396 H C 0.304 175.595 175.328 -0.061 0.000 0.973 396 H CA 0.362 56.384 56.048 -0.043 0.000 1.321 396 H CB 1.186 30.969 29.762 0.036 0.000 1.535 396 H HN 1.388 nan 8.280 nan 0.000 0.518 397 A N 3.253 125.792 122.820 -0.468 0.000 2.466 397 A HA -0.188 4.132 4.320 0.000 0.000 0.295 397 A C 1.607 179.097 177.584 -0.157 0.000 1.465 397 A CA 1.657 53.501 52.037 -0.320 0.000 0.744 397 A CB -2.003 16.777 19.000 -0.366 0.000 1.098 397 A HN 1.786 nan 8.150 nan 0.000 0.402 398 G N -2.696 106.016 108.800 -0.146 0.000 2.217 398 G HA2 0.238 4.198 3.960 0.000 0.000 0.246 398 G HA3 0.238 4.198 3.960 0.000 0.000 0.246 398 G C 0.690 175.493 174.900 -0.161 0.000 0.990 398 G CA 1.110 46.139 45.100 -0.118 0.000 0.627 398 G HN 2.582 nan 8.290 nan 0.000 0.522 399 A N 0.171 122.845 122.820 -0.244 0.000 2.325 399 A HA 0.780 5.100 4.320 0.000 0.000 0.333 399 A C -0.037 177.186 177.584 -0.603 0.000 1.155 399 A CA -0.464 51.264 52.037 -0.515 0.000 0.814 399 A CB 1.129 19.661 19.000 -0.781 0.000 1.206 399 A HN 0.140 nan 8.150 nan 0.000 0.482 400 K N 1.472 121.497 120.400 -0.626 0.000 2.274 400 K HA 0.589 4.910 4.320 0.000 0.000 0.262 400 K C -1.745 174.694 176.600 -0.268 0.000 0.961 400 K CA 0.135 56.222 56.287 -0.334 0.000 0.833 400 K CB 1.379 33.789 32.500 -0.149 0.000 1.102 400 K HN 0.662 nan 8.250 nan 0.000 0.436 401 F N 3.204 123.320 119.950 0.277 0.000 2.565 401 F HA 0.298 4.825 4.527 0.000 0.000 0.313 401 F C -1.934 174.045 175.800 0.299 0.000 1.091 401 F CA -2.355 55.835 58.000 0.317 0.000 0.915 401 F CB 2.702 41.853 39.000 0.252 0.000 1.208 401 F HN 0.254 nan 8.300 nan 0.000 0.453 402 P HA 0.245 nan 4.420 nan 0.000 0.251 402 P C 0.740 178.243 177.300 0.338 0.000 1.718 402 P CA 0.113 63.290 63.100 0.128 0.000 1.119 402 P CB 0.277 31.814 31.700 -0.272 0.000 1.762 403 I N 2.057 122.786 120.570 0.264 0.000 2.185 403 I HA -0.306 3.864 4.170 0.000 0.000 0.246 403 I C 2.013 178.203 176.117 0.122 0.000 1.088 403 I CA 1.784 63.182 61.300 0.164 0.000 1.347 403 I CB -0.365 37.683 38.000 0.081 0.000 1.041 403 I HN 0.259 nan 8.210 nan 0.000 0.415 404 K N -0.565 119.936 120.400 0.169 0.000 2.432 404 K HA -0.093 4.227 4.320 0.000 0.000 0.196 404 K C 1.429 177.989 176.600 -0.067 0.000 1.038 404 K CA 0.743 57.014 56.287 -0.026 0.000 0.986 404 K CB 0.062 32.458 32.500 -0.173 0.000 0.782 404 K HN 0.474 nan 8.250 nan 0.000 0.485 405 W N 1.028 122.433 121.300 0.175 0.000 3.103 405 W HA 0.117 4.777 4.660 0.000 0.000 0.325 405 W C -0.037 176.619 176.519 0.229 0.000 1.170 405 W CA -0.232 57.264 57.345 0.251 0.000 1.712 405 W CB 0.457 30.027 29.460 0.183 0.000 1.068 405 W HN -0.191 nan 8.180 nan 0.000 0.592 406 T N 1.703 116.400 114.554 0.238 0.000 2.817 406 T HA 0.475 4.825 4.350 0.000 0.000 0.293 406 T C 0.442 174.840 174.700 -0.504 0.000 0.964 406 T CA -0.286 61.791 62.100 -0.039 0.000 1.085 406 T CB 1.966 70.806 68.868 -0.047 0.000 0.921 406 T HN -0.019 nan 8.240 nan 0.000 0.502 407 A N 5.267 127.660 122.820 -0.711 0.000 2.445 407 A HA 0.396 4.716 4.320 0.000 0.000 0.242 407 A C -1.024 175.938 177.584 -1.036 0.000 1.075 407 A CA -1.275 49.999 52.037 -1.270 0.000 0.777 407 A CB -0.196 18.361 19.000 -0.739 0.000 1.013 407 A HN 0.523 nan 8.150 nan 0.000 0.493 408 P HA -0.274 nan 4.420 nan 0.000 0.217 408 P C 1.330 178.284 177.300 -0.577 0.000 1.162 408 P CA 2.001 64.557 63.100 -0.908 0.000 0.901 408 P CB 0.041 30.751 31.700 -1.650 0.000 0.793 409 E N -0.624 119.218 120.200 -0.598 0.000 2.409 409 E HA -0.069 4.282 4.350 0.000 0.000 0.198 409 E C 1.367 177.748 176.600 -0.365 0.000 1.024 409 E CA 1.207 57.414 56.400 -0.322 0.000 0.861 409 E CB -0.838 28.748 29.700 -0.189 0.000 0.788 409 E HN 0.203 nan 8.360 nan 0.000 0.521 410 S N 0.770 116.121 115.700 -0.583 0.000 2.441 410 S HA 0.160 4.630 4.470 0.000 0.000 0.224 410 S C 2.077 176.285 174.600 -0.655 0.000 1.043 410 S CA 0.113 57.803 58.200 -0.851 0.000 0.948 410 S CB -0.090 62.290 63.200 -1.367 0.000 0.810 410 S HN 0.155 nan 8.310 nan 0.000 0.504 411 L N 1.312 122.235 121.223 -0.500 0.000 2.017 411 L HA -0.111 4.229 4.340 0.000 0.000 0.208 411 L C 2.773 179.427 176.870 -0.360 0.000 1.073 411 L CA 1.427 56.065 54.840 -0.336 0.000 0.745 411 L CB -0.603 41.333 42.059 -0.205 0.000 0.894 411 L HN 0.346 nan 8.230 nan 0.000 0.432 412 A N -1.036 121.505 122.820 -0.466 0.000 1.874 412 A HA -0.126 4.194 4.320 0.000 0.000 0.214 412 A C 1.646 178.853 177.584 -0.628 0.000 1.189 412 A CA 1.152 52.767 52.037 -0.703 0.000 0.615 412 A CB -0.479 17.922 19.000 -0.998 0.000 0.830 412 A HN 0.466 nan 8.150 nan 0.000 0.443 413 Y N -1.996 118.234 120.300 -0.117 0.000 2.481 413 Y HA 0.245 4.796 4.550 0.000 0.000 0.247 413 Y C 0.829 176.707 175.900 -0.038 0.000 1.151 413 Y CA -0.015 58.045 58.100 -0.066 0.000 1.238 413 Y CB 0.042 38.460 38.460 -0.070 0.000 1.179 413 Y HN 0.482 nan 8.280 nan 0.000 0.524 414 N N 0.816 119.531 118.700 0.025 0.000 2.714 414 N HA -0.243 4.497 4.740 0.000 0.000 0.250 414 N C -0.201 175.374 175.510 0.109 0.000 1.117 414 N CA 0.882 53.992 53.050 0.100 0.000 0.719 414 N CB -0.774 37.855 38.487 0.237 0.000 1.081 414 N HN 0.410 nan 8.380 nan 0.000 0.557 415 K N 0.728 121.085 120.400 -0.072 0.000 2.250 415 K HA 0.429 4.749 4.320 0.000 0.000 0.280 415 K C -0.651 175.803 176.600 -0.243 0.000 1.098 415 K CA -0.019 56.237 56.287 -0.051 0.000 0.916 415 K CB -0.302 32.182 32.500 -0.028 0.000 1.209 415 K HN 0.265 nan 8.250 nan 0.000 0.461 416 F N 1.664 121.596 119.950 -0.029 0.000 2.410 416 F HA 0.513 5.040 4.527 0.000 0.000 0.349 416 F C 1.107 176.917 175.800 0.017 0.000 1.117 416 F CA -0.115 57.877 58.000 -0.014 0.000 1.104 416 F CB 2.001 41.002 39.000 0.001 0.000 1.122 416 F HN 0.623 nan 8.300 nan 0.000 0.483 417 S N 3.284 119.076 115.700 0.153 0.000 2.720 417 S HA 0.458 4.928 4.470 0.000 0.000 0.287 417 S C 0.483 175.173 174.600 0.151 0.000 1.168 417 S CA -0.842 57.431 58.200 0.122 0.000 0.832 417 S CB 1.140 64.370 63.200 0.050 0.000 1.166 417 S HN 0.507 nan 8.310 nan 0.000 0.493 418 I N 0.891 121.542 120.570 0.135 0.000 2.423 418 I HA -0.083 4.087 4.170 0.000 0.000 0.254 418 I C 1.579 177.761 176.117 0.109 0.000 1.151 418 I CA 1.421 62.828 61.300 0.178 0.000 1.421 418 I CB -0.571 37.522 38.000 0.156 0.000 1.079 418 I HN 0.602 nan 8.210 nan 0.000 0.431 419 K N 0.473 120.900 120.400 0.044 0.000 2.296 419 K HA -0.008 4.312 4.320 0.000 0.000 0.200 419 K C 2.108 178.744 176.600 0.061 0.000 1.048 419 K CA 1.206 57.494 56.287 0.000 0.000 0.966 419 K CB -0.240 32.251 32.500 -0.015 0.000 0.754 419 K HN 0.470 nan 8.250 nan 0.000 0.466 420 S N 0.427 116.173 115.700 0.077 0.000 2.425 420 S HA -0.043 4.427 4.470 0.000 0.000 0.225 420 S C 1.386 176.143 174.600 0.261 0.000 1.024 420 S CA 0.492 58.749 58.200 0.095 0.000 0.951 420 S CB -0.038 63.103 63.200 -0.099 0.000 0.796 420 S HN 0.073 nan 8.310 nan 0.000 0.498 421 D N 2.062 122.644 120.400 0.303 0.000 2.123 421 D HA -0.065 4.575 4.640 0.000 0.000 0.196 421 D C 2.077 178.683 176.300 0.511 0.000 0.992 421 D CA 1.000 55.267 54.000 0.444 0.000 0.833 421 D CB -0.579 40.547 40.800 0.543 0.000 0.954 421 D HN 0.305 nan 8.370 nan 0.000 0.455 422 V N 0.817 120.835 119.914 0.173 0.000 2.261 422 V HA -0.214 3.906 4.120 0.000 0.000 0.246 422 V C 2.201 178.430 176.094 0.224 0.000 1.047 422 V CA 1.512 63.737 62.300 -0.125 0.000 1.015 422 V CB -0.537 31.036 31.823 -0.415 0.000 0.642 422 V HN 0.394 nan 8.190 nan 0.000 0.446 423 W N 1.215 122.588 121.300 0.121 0.000 2.318 423 W HA -0.284 4.376 4.660 -0.000 0.000 0.313 423 W C 2.474 179.207 176.519 0.358 0.000 1.221 423 W CA 2.692 60.180 57.345 0.239 0.000 1.266 423 W CB -0.619 28.926 29.460 0.141 0.000 1.150 423 W HN 0.300 nan 8.180 nan 0.000 0.496 424 A N 0.039 123.264 122.820 0.674 0.000 1.933 424 A HA -0.232 4.088 4.320 0.000 0.000 0.218 424 A C 1.938 179.828 177.584 0.509 0.000 1.175 424 A CA 1.607 54.019 52.037 0.626 0.000 0.628 424 A CB -1.565 17.761 19.000 0.543 0.000 0.814 424 A HN 0.393 nan 8.150 nan 0.000 0.444 425 F N 1.227 121.381 119.950 0.340 0.000 2.134 425 F HA -0.038 4.489 4.527 0.000 0.000 0.299 425 F C 2.260 178.166 175.800 0.177 0.000 1.097 425 F CA 1.494 59.659 58.000 0.276 0.000 1.264 425 F CB -0.642 38.612 39.000 0.424 0.000 1.001 425 F HN 0.203 nan 8.300 nan 0.000 0.479 426 G N -0.057 108.821 108.800 0.130 0.000 2.442 426 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 426 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 426 G C 1.663 176.623 174.900 0.101 0.000 1.141 426 G CA 1.298 46.272 45.100 -0.210 0.000 0.763 426 G HN 0.363 nan 8.290 nan 0.000 0.554 427 V N 0.633 120.770 119.914 0.372 0.000 2.379 427 V HA -0.061 4.059 4.120 0.000 0.000 0.245 427 V C 2.604 178.849 176.094 0.253 0.000 1.044 427 V CA 1.275 63.755 62.300 0.299 0.000 1.036 427 V CB -0.485 31.308 31.823 -0.051 0.000 0.664 427 V HN 0.333 nan 8.190 nan 0.000 0.453 428 L N 0.166 121.529 121.223 0.232 0.000 2.021 428 L HA -0.225 4.115 4.340 0.000 0.000 0.215 428 L C 2.236 179.063 176.870 -0.072 0.000 1.074 428 L CA 1.987 56.893 54.840 0.110 0.000 0.760 428 L CB -0.800 41.274 42.059 0.024 0.000 0.889 428 L HN 0.218 nan 8.230 nan 0.000 0.433 429 L N -2.294 118.777 121.223 -0.253 0.000 2.042 429 L HA -0.282 4.058 4.340 0.000 0.000 0.210 429 L C 2.424 179.271 176.870 -0.038 0.000 1.076 429 L CA 1.888 56.593 54.840 -0.226 0.000 0.749 429 L CB -0.694 41.217 42.059 -0.247 0.000 0.893 429 L HN 0.524 nan 8.230 nan 0.000 0.432 430 W N 1.232 122.495 121.300 -0.062 0.000 2.388 430 W HA -0.172 4.488 4.660 0.000 0.000 0.294 430 W C 2.451 178.957 176.519 -0.022 0.000 1.212 430 W CA 1.516 58.864 57.345 0.004 0.000 1.271 430 W CB 0.057 29.577 29.460 0.101 0.000 1.126 430 W HN 0.105 nan 8.180 nan 0.000 0.535 431 E N 0.070 120.407 120.200 0.227 0.000 2.077 431 E HA -0.252 4.098 4.350 0.000 0.000 0.193 431 E C 2.102 178.654 176.600 -0.080 0.000 0.989 431 E CA 1.785 58.265 56.400 0.134 0.000 0.800 431 E CB -0.540 29.314 29.700 0.256 0.000 0.746 431 E HN 0.366 nan 8.360 nan 0.000 0.452 432 I N 1.337 121.832 120.570 -0.125 0.000 2.179 432 I HA -0.262 3.908 4.170 0.000 0.000 0.242 432 I C 2.593 178.464 176.117 -0.409 0.000 1.088 432 I CA 1.053 62.208 61.300 -0.243 0.000 1.357 432 I CB -0.352 37.511 38.000 -0.229 0.000 1.051 432 I HN 0.072 nan 8.210 nan 0.000 0.409 433 A N 0.430 123.037 122.820 -0.354 0.000 2.019 433 A HA -0.181 4.139 4.320 0.000 0.000 0.219 433 A C 2.199 179.550 177.584 -0.389 0.000 1.164 433 A CA 2.146 53.962 52.037 -0.368 0.000 0.644 433 A CB -0.935 17.897 19.000 -0.281 0.000 0.805 433 A HN 0.551 nan 8.150 nan 0.000 0.449 434 T N -6.768 107.508 114.554 -0.463 0.000 3.069 434 T HA 0.236 4.586 4.350 0.000 0.000 0.252 434 T C 0.280 174.947 174.700 -0.054 0.000 1.053 434 T CA 0.205 62.085 62.100 -0.366 0.000 0.964 434 T CB -0.611 67.791 68.868 -0.776 0.000 1.005 434 T HN 0.510 nan 8.240 nan 0.000 0.532 435 Y N 1.202 121.403 120.300 -0.165 0.000 3.689 435 Y HA -0.104 4.446 4.550 0.000 0.000 0.221 435 Y C 1.365 177.240 175.900 -0.042 0.000 1.247 435 Y CA 0.831 58.878 58.100 -0.087 0.000 1.671 435 Y CB -1.996 36.411 38.460 -0.088 0.000 1.521 435 Y HN 0.723 nan 8.280 nan 0.000 0.632 436 G N -0.661 108.174 108.800 0.059 0.000 2.142 436 G HA2 -0.306 3.654 3.960 0.000 0.000 0.225 436 G HA3 -0.306 3.654 3.960 0.000 0.000 0.225 436 G C 0.223 175.205 174.900 0.137 0.000 1.015 436 G CA -0.042 45.130 45.100 0.119 0.000 0.716 436 G HN 0.403 nan 8.290 nan 0.000 0.508 437 M N 1.053 120.712 119.600 0.099 0.000 2.245 437 M HA 0.267 4.747 4.480 0.000 0.000 0.330 437 M C 1.051 177.564 176.300 0.355 0.000 1.098 437 M CA 0.182 55.597 55.300 0.191 0.000 1.172 437 M CB 0.556 33.246 32.600 0.151 0.000 1.467 437 M HN 0.215 nan 8.290 nan 0.000 0.454 438 S N 3.885 119.768 115.700 0.305 0.000 2.537 438 S HA 0.155 4.625 4.470 0.000 0.000 0.286 438 S C -2.111 172.609 174.600 0.200 0.000 1.299 438 S CA -1.036 57.326 58.200 0.269 0.000 1.067 438 S CB -0.316 63.002 63.200 0.197 0.000 0.864 438 S HN 0.397 nan 8.310 nan 0.000 0.494 439 P HA 0.094 nan 4.420 nan 0.000 0.272 439 P C -0.657 176.333 177.300 -0.516 0.000 1.230 439 P CA -0.287 62.371 63.100 -0.735 0.000 0.788 439 P CB -0.073 31.071 31.700 -0.927 0.000 0.949 440 Y N -2.171 117.755 120.300 -0.623 0.000 3.037 440 Y HA -0.170 4.380 4.550 0.000 0.000 0.204 440 Y C -1.456 174.349 175.900 -0.158 0.000 1.275 440 Y CA -0.347 57.562 58.100 -0.319 0.000 1.066 440 Y CB -2.448 35.857 38.460 -0.259 0.000 1.305 440 Y HN 0.370 nan 8.280 nan 0.000 0.499 441 P HA 0.170 nan 4.420 nan 0.000 0.267 441 P C 1.163 178.504 177.300 0.069 0.000 1.209 441 P CA 1.629 64.772 63.100 0.073 0.000 0.763 441 P CB 1.351 33.136 31.700 0.143 0.000 0.816 442 G N 3.104 111.940 108.800 0.059 0.000 2.176 442 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 442 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 442 G C 0.084 174.995 174.900 0.018 0.000 0.979 442 G CA -0.277 44.847 45.100 0.040 0.000 0.641 442 G HN 0.517 nan 8.290 nan 0.000 0.530 443 I N 1.652 122.232 120.570 0.017 0.000 2.342 443 I HA 0.302 4.472 4.170 0.000 0.000 0.291 443 I C 0.428 176.524 176.117 -0.034 0.000 1.010 443 I CA -0.686 60.599 61.300 -0.026 0.000 1.308 443 I CB 1.166 39.144 38.000 -0.037 0.000 1.400 443 I HN 0.217 nan 8.210 nan 0.000 0.488 444 D N 5.779 126.151 120.400 -0.047 0.000 2.425 444 D HA 0.051 4.691 4.640 0.000 0.000 0.247 444 D C 1.033 177.295 176.300 -0.064 0.000 1.147 444 D CA -0.032 53.945 54.000 -0.039 0.000 0.879 444 D CB 1.003 41.785 40.800 -0.030 0.000 1.179 444 D HN 0.443 nan 8.370 nan 0.000 0.456 445 L N 2.858 124.055 121.223 -0.044 0.000 2.189 445 L HA -0.217 4.124 4.340 0.000 0.000 0.214 445 L C 2.429 179.265 176.870 -0.058 0.000 1.097 445 L CA 1.429 56.237 54.840 -0.053 0.000 0.764 445 L CB -0.717 41.339 42.059 -0.004 0.000 0.900 445 L HN 0.577 nan 8.230 nan 0.000 0.436 446 S N -1.374 114.300 115.700 -0.043 0.000 2.447 446 S HA -0.149 4.321 4.470 0.000 0.000 0.233 446 S C 1.877 176.447 174.600 -0.050 0.000 1.006 446 S CA 0.557 58.733 58.200 -0.040 0.000 0.957 446 S CB -0.080 63.104 63.200 -0.027 0.000 0.773 446 S HN 0.399 nan 8.310 nan 0.000 0.507 447 Q N 0.754 120.510 119.800 -0.074 0.000 2.376 447 Q HA 0.262 4.602 4.340 0.000 0.000 0.206 447 Q C 2.347 178.274 176.000 -0.123 0.000 0.921 447 Q CA 0.477 56.225 55.803 -0.092 0.000 0.911 447 Q CB -0.620 28.050 28.738 -0.114 0.000 1.032 447 Q HN 0.508 nan 8.270 nan 0.000 0.510 448 V N 0.735 120.550 119.914 -0.165 0.000 2.231 448 V HA -0.331 3.790 4.120 0.000 0.000 0.250 448 V C 2.057 178.055 176.094 -0.160 0.000 1.058 448 V CA 2.304 64.442 62.300 -0.272 0.000 1.022 448 V CB -0.834 30.749 31.823 -0.399 0.000 0.640 448 V HN 0.321 nan 8.190 nan 0.000 0.445 449 Y N 1.013 121.212 120.300 -0.169 0.000 2.114 449 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 449 Y C 2.674 178.559 175.900 -0.026 0.000 1.143 449 Y CA 2.371 60.415 58.100 -0.094 0.000 1.135 449 Y CB -0.319 38.074 38.460 -0.112 0.000 0.980 449 Y HN 0.336 nan 8.280 nan 0.000 0.499 450 E N 0.642 120.950 120.200 0.180 0.000 2.113 450 E HA -0.291 4.059 4.350 0.000 0.000 0.210 450 E C 1.979 178.544 176.600 -0.058 0.000 1.040 450 E CA 2.555 58.991 56.400 0.059 0.000 0.847 450 E CB -0.837 28.877 29.700 0.024 0.000 0.755 450 E HN 0.630 nan 8.360 nan 0.000 0.459 451 L N -0.406 120.770 121.223 -0.079 0.000 2.056 451 L HA -0.144 4.197 4.340 0.000 0.000 0.207 451 L C 2.655 179.537 176.870 0.020 0.000 1.078 451 L CA 0.958 55.760 54.840 -0.063 0.000 0.749 451 L CB -0.399 41.568 42.059 -0.155 0.000 0.901 451 L HN 0.212 nan 8.230 nan 0.000 0.433 452 L N -0.478 120.740 121.223 -0.008 0.000 2.017 452 L HA -0.235 4.105 4.340 0.000 0.000 0.208 452 L C 2.557 179.411 176.870 -0.026 0.000 1.073 452 L CA 1.338 56.238 54.840 0.099 0.000 0.745 452 L CB -0.538 41.601 42.059 0.134 0.000 0.894 452 L HN 0.310 nan 8.230 nan 0.000 0.432 453 E N 0.359 120.379 120.200 -0.299 0.000 2.171 453 E HA -0.209 4.141 4.350 0.000 0.000 0.197 453 E C 1.211 177.501 176.600 -0.515 0.000 0.997 453 E CA 1.008 56.937 56.400 -0.785 0.000 0.810 453 E CB 0.256 29.638 29.700 -0.529 0.000 0.738 453 E HN 0.273 nan 8.360 nan 0.000 0.467 454 K N 0.539 120.796 120.400 -0.240 0.000 2.520 454 K HA 0.009 4.329 4.320 0.000 0.000 0.205 454 K C -0.433 176.126 176.600 -0.067 0.000 1.035 454 K CA 0.229 56.431 56.287 -0.142 0.000 1.188 454 K CB 0.617 33.073 32.500 -0.074 0.000 0.894 454 K HN 0.098 nan 8.250 nan 0.000 0.497 455 D N -0.514 119.842 120.400 -0.073 0.000 3.028 455 D HA -0.242 4.399 4.640 0.000 0.000 0.207 455 D C -0.111 176.232 176.300 0.070 0.000 1.100 455 D CA 0.830 54.833 54.000 0.005 0.000 0.995 455 D CB -1.777 39.012 40.800 -0.017 0.000 1.108 455 D HN 0.404 nan 8.370 nan 0.000 0.421 456 Y N 1.751 122.046 120.300 -0.009 0.000 2.610 456 Y HA 0.203 4.753 4.550 0.000 0.000 0.332 456 Y C 0.649 176.572 175.900 0.039 0.000 1.201 456 Y CA 0.526 58.634 58.100 0.013 0.000 1.465 456 Y CB 0.453 38.908 38.460 -0.007 0.000 1.283 456 Y HN -0.161 nan 8.280 nan 0.000 0.563 457 R N 6.000 126.133 120.500 -0.612 0.000 2.698 457 R HA 0.301 4.642 4.340 0.000 0.000 0.275 457 R C -0.839 175.048 176.300 -0.688 0.000 1.001 457 R CA -1.179 54.651 56.100 -0.449 0.000 0.896 457 R CB 1.706 31.959 30.300 -0.078 0.000 1.218 457 R HN 0.868 nan 8.270 nan 0.000 0.462 458 M N 1.847 121.101 119.600 -0.578 0.000 2.248 458 M HA -0.068 4.412 4.480 0.000 0.000 0.343 458 M C 1.065 177.387 176.300 0.037 0.000 1.243 458 M CA 0.703 55.752 55.300 -0.418 0.000 1.025 458 M CB 0.348 32.425 32.600 -0.872 0.000 1.759 458 M HN 0.608 nan 8.290 nan 0.000 0.452 459 E N 4.294 124.529 120.200 0.059 0.000 2.314 459 E HA 0.263 4.613 4.350 0.000 0.000 0.262 459 E C -0.224 176.387 176.600 0.019 0.000 1.093 459 E CA -0.848 55.591 56.400 0.066 0.000 0.908 459 E CB 0.880 30.581 29.700 0.002 0.000 1.091 459 E HN 0.735 nan 8.360 nan 0.000 0.425 460 R N 1.420 121.580 120.500 -0.567 0.000 2.480 460 R HA 0.127 4.468 4.340 0.000 0.000 0.303 460 R C -1.975 174.193 176.300 -0.220 0.000 0.985 460 R CA -0.936 54.715 56.100 -0.749 0.000 1.051 460 R CB -0.276 29.485 30.300 -0.898 0.000 0.935 460 R HN 0.480 nan 8.270 nan 0.000 0.410 461 P HA -0.046 nan 4.420 nan 0.000 0.272 461 P C -1.031 176.186 177.300 -0.137 0.000 1.223 461 P CA -0.250 62.755 63.100 -0.158 0.000 0.784 461 P CB 0.523 31.997 31.700 -0.376 0.000 0.923 462 E N 1.240 121.379 120.200 -0.101 0.000 2.480 462 E HA 0.157 4.507 4.350 0.000 0.000 0.258 462 E C 0.932 177.496 176.600 -0.060 0.000 0.984 462 E CA 0.794 57.151 56.400 -0.070 0.000 0.930 462 E CB -0.749 28.922 29.700 -0.047 0.000 0.936 462 E HN 0.752 nan 8.360 nan 0.000 0.466 463 G N 3.310 112.081 108.800 -0.049 0.000 2.176 463 G HA2 -0.323 3.638 3.960 0.000 0.000 0.253 463 G HA3 -0.323 3.638 3.960 0.000 0.000 0.253 463 G C 0.261 175.143 174.900 -0.030 0.000 0.979 463 G CA 0.030 45.114 45.100 -0.028 0.000 0.641 463 G HN 0.754 nan 8.290 nan 0.000 0.530 464 C N 2.806 122.072 119.300 -0.056 0.000 2.566 464 C HA 0.625 5.085 4.460 0.000 0.000 0.393 464 C C -1.023 173.959 174.990 -0.013 0.000 1.309 464 C CA -1.847 57.145 59.018 -0.043 0.000 1.801 464 C CB -0.062 27.641 27.740 -0.062 0.000 2.493 464 C HN 0.384 nan 8.230 nan 0.000 0.575 465 P HA 0.080 nan 4.420 nan 0.000 0.268 465 P C 0.433 177.756 177.300 0.038 0.000 1.208 465 P CA 0.404 63.518 63.100 0.024 0.000 0.777 465 P CB 0.428 32.151 31.700 0.039 0.000 0.875 466 E N 1.495 121.714 120.200 0.032 0.000 2.204 466 E HA -0.163 4.188 4.350 0.000 0.000 0.194 466 E C 2.017 178.650 176.600 0.056 0.000 0.989 466 E CA 1.379 57.815 56.400 0.059 0.000 0.824 466 E CB -0.224 29.496 29.700 0.034 0.000 0.756 466 E HN 0.442 nan 8.360 nan 0.000 0.477 467 K N 0.954 121.361 120.400 0.011 0.000 2.186 467 K HA 0.028 4.348 4.320 0.000 0.000 0.202 467 K C 2.094 178.648 176.600 -0.076 0.000 1.052 467 K CA 0.787 57.050 56.287 -0.040 0.000 0.965 467 K CB -0.797 31.669 32.500 -0.056 0.000 0.746 467 K HN -0.031 nan 8.250 nan 0.000 0.457 468 V N -0.202 119.698 119.914 -0.022 0.000 2.343 468 V HA -0.219 3.901 4.120 0.000 0.000 0.247 468 V C 2.365 178.458 176.094 -0.001 0.000 1.051 468 V CA 1.763 64.063 62.300 0.000 0.000 1.036 468 V CB -0.662 31.222 31.823 0.101 0.000 0.654 468 V HN 0.658 nan 8.190 nan 0.000 0.451 469 Y N 1.917 122.162 120.300 -0.093 0.000 2.165 469 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 469 Y C 2.627 178.427 175.900 -0.167 0.000 1.155 469 Y CA 2.184 60.212 58.100 -0.120 0.000 1.164 469 Y CB -0.813 37.610 38.460 -0.062 0.000 0.978 469 Y HN 0.376 nan 8.280 nan 0.000 0.513 470 E N 0.129 120.239 120.200 -0.150 0.000 2.070 470 E HA -0.245 4.105 4.350 0.000 0.000 0.197 470 E C 2.011 178.419 176.600 -0.321 0.000 1.004 470 E CA 1.833 58.093 56.400 -0.232 0.000 0.805 470 E CB -1.219 28.408 29.700 -0.122 0.000 0.744 470 E HN 0.382 nan 8.360 nan 0.000 0.451 471 L N -0.240 120.811 121.223 -0.286 0.000 2.093 471 L HA 0.039 4.379 4.340 0.000 0.000 0.208 471 L C 2.689 179.325 176.870 -0.390 0.000 1.085 471 L CA 1.925 56.595 54.840 -0.284 0.000 0.755 471 L CB -0.661 41.247 42.059 -0.252 0.000 0.904 471 L HN 0.434 nan 8.230 nan 0.000 0.435 472 M N -1.515 117.764 119.600 -0.536 0.000 2.080 472 M HA -0.241 4.239 4.480 0.000 0.000 0.260 472 M C 2.278 177.749 176.300 -1.382 0.000 1.068 472 M CA 1.521 56.221 55.300 -1.000 0.000 1.109 472 M CB -0.317 31.616 32.600 -1.111 0.000 1.342 472 M HN 0.136 nan 8.290 nan 0.000 0.405 473 R N 0.053 119.940 120.500 -1.022 0.000 2.081 473 R HA -0.053 4.287 4.340 0.000 0.000 0.235 473 R C 2.210 178.262 176.300 -0.414 0.000 1.131 473 R CA 1.648 57.356 56.100 -0.653 0.000 0.960 473 R CB -1.213 28.761 30.300 -0.543 0.000 0.856 473 R HN 0.434 nan 8.270 nan 0.000 0.436 474 A N 0.459 123.055 122.820 -0.373 0.000 1.940 474 A HA -0.178 4.142 4.320 0.000 0.000 0.219 474 A C 2.559 180.001 177.584 -0.236 0.000 1.176 474 A CA 1.625 53.520 52.037 -0.236 0.000 0.631 474 A CB -0.851 18.027 19.000 -0.203 0.000 0.814 474 A HN 0.411 nan 8.150 nan 0.000 0.446 475 C N -2.349 116.723 119.300 -0.381 0.000 2.432 475 C HA -0.075 4.385 4.460 0.000 0.000 0.280 475 C C 1.404 176.217 174.990 -0.296 0.000 1.353 475 C CA -0.104 58.716 59.018 -0.331 0.000 1.766 475 C CB -1.386 26.114 27.740 -0.399 0.000 1.924 475 C HN 0.816 nan 8.230 nan 0.000 0.509 476 W N 0.649 121.640 121.300 -0.514 0.000 3.194 476 W HA 0.313 4.973 4.660 0.000 0.000 0.408 476 W C 0.435 176.832 176.519 -0.203 0.000 1.072 476 W CA -0.696 56.099 57.345 -0.916 0.000 1.953 476 W CB -1.167 27.669 29.460 -1.040 0.000 1.091 476 W HN 0.332 nan 8.180 nan 0.000 0.699 477 Q N 0.368 120.255 119.800 0.144 0.000 2.315 477 Q HA -0.129 4.211 4.340 0.000 0.000 0.289 477 Q C 1.479 177.713 176.000 0.391 0.000 1.044 477 Q CA 0.224 56.161 55.803 0.223 0.000 0.920 477 Q CB 0.817 29.628 28.738 0.121 0.000 1.214 477 Q HN 0.368 nan 8.270 nan 0.000 0.392 478 W N 4.486 125.911 121.300 0.207 0.000 2.338 478 W HA -0.192 4.468 4.660 0.000 0.000 0.304 478 W C 0.153 176.741 176.519 0.114 0.000 1.212 478 W CA 1.076 58.524 57.345 0.172 0.000 1.264 478 W CB 0.309 29.816 29.460 0.078 0.000 1.142 478 W HN 0.652 nan 8.180 nan 0.000 0.512 479 N N 0.915 119.727 118.700 0.188 0.000 2.419 479 N HA 0.030 4.770 4.740 0.000 0.000 0.264 479 N C -1.512 174.013 175.510 0.026 0.000 1.031 479 N CA -1.212 51.878 53.050 0.066 0.000 0.951 479 N CB 1.755 40.321 38.487 0.132 0.000 1.101 479 N HN -0.233 nan 8.380 nan 0.000 0.488 480 P HA -0.193 nan 4.420 nan 0.000 0.216 480 P C 1.189 178.485 177.300 -0.007 0.000 1.150 480 P CA 1.266 64.355 63.100 -0.020 0.000 0.843 480 P CB 0.059 31.725 31.700 -0.056 0.000 0.787 481 S N -1.297 114.400 115.700 -0.005 0.000 2.481 481 S HA -0.081 4.389 4.470 0.000 0.000 0.231 481 S C 1.431 176.029 174.600 -0.003 0.000 0.996 481 S CA 0.816 59.012 58.200 -0.007 0.000 0.942 481 S CB -0.941 62.256 63.200 -0.004 0.000 0.768 481 S HN -0.007 nan 8.310 nan 0.000 0.520 482 D N 1.383 121.790 120.400 0.013 0.000 2.349 482 D HA 0.154 4.794 4.640 0.000 0.000 0.224 482 D C 0.475 176.770 176.300 -0.008 0.000 1.029 482 D CA 0.220 54.226 54.000 0.011 0.000 0.879 482 D CB 0.031 40.855 40.800 0.039 0.000 0.906 482 D HN 0.508 nan 8.370 nan 0.000 0.528 483 R N 1.483 121.973 120.500 -0.017 0.000 2.441 483 R HA 0.276 4.616 4.340 0.000 0.000 0.284 483 R C -2.169 174.075 176.300 -0.093 0.000 1.070 483 R CA -1.439 54.632 56.100 -0.049 0.000 1.047 483 R CB 0.510 30.791 30.300 -0.031 0.000 1.016 483 R HN -0.021 nan 8.270 nan 0.000 0.477 484 P HA -0.034 nan 4.420 nan 0.000 0.271 484 P C -0.467 176.717 177.300 -0.194 0.000 1.244 484 P CA -0.299 62.722 63.100 -0.132 0.000 0.793 484 P CB 0.581 32.202 31.700 -0.132 0.000 0.984 485 S N -0.382 115.228 115.700 -0.150 0.000 2.652 485 S HA 0.259 4.729 4.470 0.000 0.000 0.270 485 S C 0.983 175.477 174.600 -0.176 0.000 1.243 485 S CA -0.338 57.767 58.200 -0.159 0.000 0.999 485 S CB -0.039 63.133 63.200 -0.048 0.000 0.973 485 S HN 0.182 nan 8.310 nan 0.000 0.544 486 F N 1.194 121.105 119.950 -0.064 0.000 2.171 486 F HA 0.019 4.546 4.527 0.000 0.000 0.300 486 F C 2.821 178.603 175.800 -0.030 0.000 1.090 486 F CA 1.176 59.112 58.000 -0.107 0.000 1.293 486 F CB -1.346 37.575 39.000 -0.132 0.000 1.013 486 F HN 0.803 nan 8.300 nan 0.000 0.486 487 A N 0.228 123.153 122.820 0.176 0.000 1.884 487 A HA -0.302 4.018 4.320 0.000 0.000 0.219 487 A C 2.156 179.814 177.584 0.123 0.000 1.197 487 A CA 2.345 54.467 52.037 0.143 0.000 0.637 487 A CB -0.993 18.063 19.000 0.094 0.000 0.827 487 A HN 0.480 nan 8.150 nan 0.000 0.450 488 E N -0.562 119.672 120.200 0.057 0.000 2.077 488 E HA -0.135 4.215 4.350 0.000 0.000 0.193 488 E C 1.940 178.553 176.600 0.022 0.000 0.989 488 E CA 1.223 57.634 56.400 0.019 0.000 0.800 488 E CB -0.324 29.361 29.700 -0.025 0.000 0.746 488 E HN 0.720 nan 8.360 nan 0.000 0.452 489 I N 0.681 121.272 120.570 0.036 0.000 2.127 489 I HA -0.305 3.865 4.170 0.000 0.000 0.241 489 I C 2.615 178.870 176.117 0.230 0.000 1.075 489 I CA 1.566 62.911 61.300 0.075 0.000 1.334 489 I CB -0.325 37.703 38.000 0.047 0.000 1.040 489 I HN 0.163 nan 8.210 nan 0.000 0.405 490 H N 0.981 120.150 119.070 0.165 0.000 2.353 490 H HA -0.205 4.352 4.556 0.000 0.000 0.300 490 H C 2.297 177.738 175.328 0.188 0.000 1.090 490 H CA 2.637 58.810 56.048 0.207 0.000 1.327 490 H CB -0.365 29.476 29.762 0.131 0.000 1.383 490 H HN 0.353 nan 8.280 nan 0.000 0.508 491 Q N 0.808 120.625 119.800 0.028 0.000 2.030 491 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 491 Q C 2.773 178.740 176.000 -0.054 0.000 0.986 491 Q CA 2.377 58.153 55.803 -0.045 0.000 0.843 491 Q CB -1.546 27.199 28.738 0.010 0.000 0.904 491 Q HN 0.755 nan 8.270 nan 0.000 0.420 492 A N -0.200 122.582 122.820 -0.063 0.000 1.903 492 A HA -0.080 4.240 4.320 0.000 0.000 0.219 492 A C 2.108 179.597 177.584 -0.159 0.000 1.191 492 A CA 1.873 53.822 52.037 -0.147 0.000 0.638 492 A CB -0.758 18.096 19.000 -0.243 0.000 0.823 492 A HN 0.652 nan 8.150 nan 0.000 0.451 493 F N 0.187 120.142 119.950 0.008 0.000 2.171 493 F HA -0.118 4.409 4.527 0.000 0.000 0.300 493 F C 2.558 178.392 175.800 0.056 0.000 1.090 493 F CA 1.611 59.638 58.000 0.044 0.000 1.293 493 F CB -0.315 38.732 39.000 0.079 0.000 1.013 493 F HN 0.316 nan 8.300 nan 0.000 0.486 494 E N -0.432 119.827 120.200 0.099 0.000 2.047 494 E HA -0.148 4.202 4.350 0.000 0.000 0.191 494 E C 2.186 178.838 176.600 0.086 0.000 0.987 494 E CA 1.810 58.254 56.400 0.073 0.000 0.799 494 E CB -0.487 29.139 29.700 -0.124 0.000 0.752 494 E HN 0.325 nan 8.360 nan 0.000 0.449 495 T N 1.737 116.308 114.554 0.029 0.000 2.635 495 T HA -0.233 4.118 4.350 0.000 0.000 0.267 495 T C 1.979 176.704 174.700 0.043 0.000 1.040 495 T CA 1.527 63.637 62.100 0.017 0.000 1.156 495 T CB -0.258 68.603 68.868 -0.011 0.000 0.863 495 T HN 0.130 nan 8.240 nan 0.000 0.430 496 M N -0.126 119.513 119.600 0.065 0.000 2.106 496 M HA -0.085 4.395 4.480 0.000 0.000 0.259 496 M C 1.909 178.318 176.300 0.182 0.000 1.068 496 M CA 1.649 57.010 55.300 0.102 0.000 1.100 496 M CB -0.273 32.392 32.600 0.108 0.000 1.351 496 M HN 0.237 nan 8.290 nan 0.000 0.404 497 F N 0.603 120.605 119.950 0.087 0.000 2.811 497 F HA 0.047 4.574 4.527 0.000 0.000 0.301 497 F C 1.124 176.955 175.800 0.050 0.000 1.151 497 F CA 0.164 58.222 58.000 0.096 0.000 1.412 497 F CB -0.014 39.078 39.000 0.155 0.000 1.113 497 F HN 0.040 nan 8.300 nan 0.000 0.579 498 Q N 0.000 119.733 119.800 -0.112 0.000 2.315 498 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 498 Q CA 0.000 55.692 55.803 -0.185 0.000 1.022 498 Q CB 0.000 28.681 28.738 -0.095 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481