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 2hzi_1_B DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LXXXXMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT YTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQES 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 0.000 176.342 176.300 0.070 0.000 2.045 233 D CA 0.000 54.062 54.000 0.103 0.000 0.868 233 D CB 0.000 40.903 40.800 0.172 0.000 0.688 234 K N 1.439 121.824 120.400 -0.025 0.000 2.366 234 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 234 K C 0.838 177.327 176.600 -0.186 0.000 1.045 234 K CA 1.164 57.361 56.287 -0.150 0.000 0.934 234 K CB -0.074 32.246 32.500 -0.300 0.000 0.746 234 K HN 0.384 nan 8.250 nan 0.000 0.470 235 W N 1.825 123.156 121.300 0.052 0.000 2.942 235 W HA 0.158 4.818 4.660 -0.000 0.000 0.263 235 W C 0.231 176.776 176.519 0.043 0.000 1.296 235 W CA -0.637 56.737 57.345 0.047 0.000 1.504 235 W CB 0.359 29.840 29.460 0.035 0.000 1.096 235 W HN -0.104 nan 8.180 nan 0.000 0.639 236 E N 1.335 121.675 120.200 0.232 0.000 2.376 236 E HA 0.119 4.469 4.350 -0.000 0.000 0.266 236 E C 0.118 176.787 176.600 0.114 0.000 1.009 236 E CA 0.729 57.223 56.400 0.157 0.000 0.902 236 E CB 0.605 30.377 29.700 0.120 0.000 0.972 236 E HN 0.122 nan 8.360 nan 0.000 0.439 237 M N 0.837 120.484 119.600 0.078 0.000 2.727 237 M HA 0.195 4.675 4.480 -0.000 0.000 0.300 237 M C -0.085 176.227 176.300 0.021 0.000 1.246 237 M CA -0.903 54.421 55.300 0.040 0.000 0.835 237 M CB 2.109 34.664 32.600 -0.075 0.000 1.755 237 M HN 0.068 nan 8.290 nan 0.000 0.473 238 E N 0.656 120.869 120.200 0.023 0.000 2.167 238 E HA 0.229 4.579 4.350 -0.000 0.000 0.284 238 E C 0.669 177.266 176.600 -0.005 0.000 1.016 238 E CA -0.211 56.193 56.400 0.007 0.000 0.817 238 E CB 1.225 30.942 29.700 0.029 0.000 1.080 238 E HN 0.570 nan 8.360 nan 0.000 0.397 239 R N 0.762 121.237 120.500 -0.041 0.000 2.178 239 R HA -0.233 4.107 4.340 -0.000 0.000 0.257 239 R C 2.521 178.851 176.300 0.051 0.000 1.163 239 R CA 2.267 58.358 56.100 -0.014 0.000 0.981 239 R CB -0.711 29.486 30.300 -0.172 0.000 0.878 239 R HN 0.726 nan 8.270 nan 0.000 0.454 240 T N -1.407 113.158 114.554 0.019 0.000 2.915 240 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 240 T C 1.153 175.888 174.700 0.058 0.000 1.071 240 T CA 1.183 63.302 62.100 0.033 0.000 1.132 240 T CB -0.149 68.729 68.868 0.018 0.000 0.878 240 T HN 0.096 nan 8.240 nan 0.000 0.479 241 D N 1.233 121.676 120.400 0.071 0.000 2.403 241 D HA 0.129 4.769 4.640 -0.000 0.000 0.227 241 D C 0.347 176.727 176.300 0.135 0.000 0.995 241 D CA 0.561 54.645 54.000 0.140 0.000 0.928 241 D CB -0.166 40.762 40.800 0.214 0.000 0.887 241 D HN 0.538 nan 8.370 nan 0.000 0.529 242 I N -0.081 120.527 120.570 0.063 0.000 2.498 242 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 242 I C -0.264 175.874 176.117 0.035 0.000 1.032 242 I CA -0.511 60.814 61.300 0.041 0.000 1.073 242 I CB 2.410 40.387 38.000 -0.037 0.000 1.251 242 I HN -0.412 nan 8.210 nan 0.000 0.426 243 T N 6.667 121.238 114.554 0.028 0.000 2.738 243 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 243 T C 0.257 174.937 174.700 -0.033 0.000 0.962 243 T CA -0.564 61.540 62.100 0.006 0.000 0.972 243 T CB 0.311 69.190 68.868 0.018 0.000 0.928 243 T HN 0.254 nan 8.240 nan 0.000 0.474 244 M N 3.601 123.164 119.600 -0.063 0.000 2.243 244 M HA 0.332 4.812 4.480 -0.000 0.000 0.341 244 M C 0.780 177.039 176.300 -0.067 0.000 1.130 244 M CA 0.336 55.566 55.300 -0.116 0.000 1.162 244 M CB 0.481 32.961 32.600 -0.200 0.000 1.497 244 M HN 0.570 nan 8.290 nan 0.000 0.456 245 K N 0.899 121.272 120.400 -0.044 0.000 3.064 245 K HA 0.335 4.655 4.320 -0.000 0.000 0.289 245 K C -0.281 176.387 176.600 0.114 0.000 0.975 245 K CA -0.595 55.709 56.287 0.029 0.000 1.380 245 K CB 0.176 32.699 32.500 0.037 0.000 3.395 245 K HN 0.791 nan 8.250 nan 0.000 1.073 246 H N 0.808 119.941 119.070 0.106 0.000 2.496 246 H HA 0.373 4.929 4.556 -0.000 0.000 0.342 246 H C -0.583 174.883 175.328 0.230 0.000 1.170 246 H CA -0.776 55.370 56.048 0.162 0.000 1.274 246 H CB 1.039 30.856 29.762 0.093 0.000 1.538 246 H HN 0.140 nan 8.280 nan 0.000 0.542 247 K N 1.997 122.521 120.400 0.206 0.000 2.401 247 K HA 0.206 4.526 4.320 -0.000 0.000 0.278 247 K C -0.905 175.662 176.600 -0.055 0.000 1.018 247 K CA -0.261 55.969 56.287 -0.096 0.000 0.981 247 K CB 0.334 32.798 32.500 -0.061 0.000 0.933 247 K HN 0.596 nan 8.250 nan 0.000 0.477 248 L N 3.127 124.262 121.223 -0.147 0.000 2.334 248 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 248 L C 1.236 178.192 176.870 0.144 0.000 1.036 248 L CA -0.051 54.812 54.840 0.039 0.000 0.807 248 L CB 1.575 43.653 42.059 0.031 0.000 1.231 248 L HN 1.064 nan 8.230 nan 0.000 0.438 249 G N 1.533 110.463 108.800 0.218 0.000 2.186 249 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.266 249 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.266 249 G C 0.892 175.806 174.900 0.024 0.000 0.982 249 G CA 0.660 45.874 45.100 0.190 0.000 0.670 249 G HN 1.442 nan 8.290 nan 0.000 0.533 250 G N -1.153 107.669 108.800 0.036 0.000 2.295 250 G HA2 0.289 4.249 3.960 -0.000 0.000 0.287 250 G HA3 0.289 4.249 3.960 -0.000 0.000 0.287 250 G C 1.910 176.778 174.900 -0.053 0.000 1.055 250 G CA 0.812 45.912 45.100 -0.001 0.000 0.922 250 G HN 2.548 nan 8.290 nan 0.000 0.503 251 G N -0.825 107.929 108.800 -0.076 0.000 2.234 251 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 251 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 251 G C 1.355 176.158 174.900 -0.162 0.000 0.987 251 G CA 1.383 46.423 45.100 -0.101 0.000 0.625 251 G HN 1.945 nan 8.290 nan 0.000 0.532 252 Q N -0.640 119.002 119.800 -0.263 0.000 2.297 252 Q HA -0.020 4.320 4.340 -0.000 0.000 0.208 252 Q C 1.836 177.507 176.000 -0.548 0.000 0.981 252 Q CA 1.821 57.363 55.803 -0.435 0.000 0.876 252 Q CB -0.322 28.066 28.738 -0.583 0.000 0.921 252 Q HN 0.705 nan 8.270 nan 0.000 0.446 253 Y N 0.134 120.344 120.300 -0.150 0.000 2.507 253 Y HA 0.404 4.954 4.550 -0.000 0.000 0.254 253 Y C 1.267 177.015 175.900 -0.254 0.000 1.171 253 Y CA -0.203 57.743 58.100 -0.255 0.000 1.238 253 Y CB 1.097 39.432 38.460 -0.208 0.000 1.148 253 Y HN 0.361 nan 8.280 nan 0.000 0.525 254 G N 0.828 109.575 108.800 -0.090 0.000 2.499 254 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 254 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 254 G C -0.432 174.409 174.900 -0.098 0.000 1.251 254 G CA -0.659 44.394 45.100 -0.078 0.000 0.917 254 G HN 0.123 nan 8.290 nan 0.000 0.580 255 E N 0.790 120.960 120.200 -0.052 0.000 2.148 255 E HA 0.421 4.770 4.350 -0.000 0.000 0.308 255 E C -0.019 176.505 176.600 -0.127 0.000 1.278 255 E CA 0.103 56.461 56.400 -0.070 0.000 1.368 255 E CB 0.431 30.224 29.700 0.155 0.000 1.229 255 E HN 0.513 nan 8.360 nan 0.000 0.494 256 V N 2.739 122.444 119.914 -0.349 0.000 2.448 256 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 256 V C -0.688 175.122 176.094 -0.472 0.000 1.025 256 V CA -0.769 61.394 62.300 -0.228 0.000 0.859 256 V CB 0.751 32.517 31.823 -0.095 0.000 0.988 256 V HN 0.299 nan 8.190 nan 0.000 0.431 257 Y N 1.427 121.684 120.300 -0.070 0.000 2.536 257 Y HA 0.482 5.032 4.550 -0.000 0.000 0.347 257 Y C 0.300 176.097 175.900 -0.170 0.000 1.000 257 Y CA -0.929 57.089 58.100 -0.137 0.000 1.051 257 Y CB 1.570 39.945 38.460 -0.141 0.000 1.259 257 Y HN 0.628 nan 8.280 nan 0.000 0.468 258 E N 0.972 121.097 120.200 -0.126 0.000 2.338 258 E HA 0.541 4.891 4.350 -0.000 0.000 0.272 258 E C -0.359 176.153 176.600 -0.146 0.000 1.029 258 E CA -0.159 56.115 56.400 -0.210 0.000 0.872 258 E CB 0.704 30.179 29.700 -0.375 0.000 1.015 258 E HN 0.886 nan 8.360 nan 0.000 0.417 259 G N 1.488 110.193 108.800 -0.159 0.000 2.725 259 G HA2 0.525 4.484 3.960 -0.000 0.000 0.288 259 G HA3 0.525 4.484 3.960 -0.000 0.000 0.288 259 G C -1.500 173.353 174.900 -0.079 0.000 1.399 259 G CA -0.555 44.480 45.100 -0.108 0.000 0.859 259 G HN 0.437 nan 8.290 nan 0.000 0.479 260 V N 0.362 120.269 119.914 -0.012 0.000 2.525 260 V HA 0.337 4.457 4.120 -0.000 0.000 0.299 260 V C -1.105 175.096 176.094 0.179 0.000 1.034 260 V CA -0.802 61.535 62.300 0.062 0.000 0.863 260 V CB 1.899 33.746 31.823 0.040 0.000 0.999 260 V HN 0.717 nan 8.190 nan 0.000 0.423 261 W N 5.881 127.207 121.300 0.044 0.000 2.510 261 W HA 0.316 4.977 4.660 0.001 0.000 0.388 261 W C 1.188 177.776 176.519 0.115 0.000 1.092 261 W CA -1.092 56.320 57.345 0.111 0.000 1.562 261 W CB 0.107 29.668 29.460 0.168 0.000 1.603 261 W HN 0.736 nan 8.180 nan 0.000 0.396 262 K N 3.276 123.903 120.400 0.378 0.000 2.030 262 K HA -0.323 3.997 4.320 -0.000 0.000 0.222 262 K C 2.102 178.747 176.600 0.075 0.000 1.056 262 K CA 2.662 59.058 56.287 0.181 0.000 0.957 262 K CB -0.295 32.287 32.500 0.136 0.000 0.727 262 K HN 0.382 nan 8.250 nan 0.000 0.452 263 K N 0.664 121.061 120.400 -0.004 0.000 2.148 263 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 263 K C 1.660 178.045 176.600 -0.357 0.000 1.050 263 K CA 1.621 57.772 56.287 -0.227 0.000 0.942 263 K CB -0.210 32.068 32.500 -0.371 0.000 0.724 263 K HN 0.292 nan 8.250 nan 0.000 0.446 264 Y N 1.376 121.516 120.300 -0.267 0.000 2.511 264 Y HA 0.129 4.678 4.550 -0.001 0.000 0.279 264 Y C 0.459 176.272 175.900 -0.144 0.000 1.157 264 Y CA 0.277 58.200 58.100 -0.295 0.000 1.300 264 Y CB 0.342 38.465 38.460 -0.562 0.000 1.052 264 Y HN -0.026 nan 8.280 nan 0.000 0.529 265 S N 1.075 116.800 115.700 0.042 0.000 3.628 265 S HA -0.187 4.283 4.470 -0.000 0.000 0.373 265 S C -0.658 173.985 174.600 0.071 0.000 0.968 265 S CA 0.276 58.506 58.200 0.049 0.000 1.215 265 S CB -1.534 61.677 63.200 0.018 0.000 0.912 265 S HN 0.333 nan 8.310 nan 0.000 0.495 266 L N 1.590 122.885 121.223 0.120 0.000 2.376 266 L HA 0.582 4.922 4.340 -0.000 0.000 0.275 266 L C 0.235 177.181 176.870 0.126 0.000 0.987 266 L CA 0.115 55.028 54.840 0.122 0.000 0.828 266 L CB 1.769 43.904 42.059 0.127 0.000 1.249 266 L HN 0.162 nan 8.230 nan 0.000 0.409 267 T N 4.570 119.154 114.554 0.050 0.000 2.901 267 T HA 0.564 4.914 4.350 -0.000 0.000 0.301 267 T C -0.075 174.626 174.700 0.002 0.000 1.012 267 T CA 0.118 62.176 62.100 -0.070 0.000 1.135 267 T CB 0.731 69.450 68.868 -0.249 0.000 0.936 267 T HN 0.603 nan 8.240 nan 0.000 0.539 268 V N -0.284 119.607 119.914 -0.039 0.000 3.167 268 V HA 1.023 5.143 4.120 -0.000 0.000 0.310 268 V C -0.642 175.480 176.094 0.047 0.000 1.207 268 V CA -1.586 60.760 62.300 0.078 0.000 1.059 268 V CB 1.627 33.511 31.823 0.102 0.000 1.079 268 V HN 0.973 nan 8.190 nan 0.000 0.446 269 A N 0.548 123.442 122.820 0.123 0.000 2.337 269 A HA 0.909 5.229 4.320 -0.000 0.000 0.329 269 A C -0.819 176.773 177.584 0.013 0.000 1.146 269 A CA -0.697 51.399 52.037 0.099 0.000 0.800 269 A CB 1.602 20.687 19.000 0.141 0.000 1.220 269 A HN 1.473 nan 8.150 nan 0.000 0.472 270 V N 2.469 122.375 119.914 -0.013 0.000 2.525 270 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 270 V C -0.090 176.023 176.094 0.032 0.000 1.034 270 V CA -0.701 61.560 62.300 -0.064 0.000 0.863 270 V CB 1.639 33.295 31.823 -0.278 0.000 0.999 270 V HN 0.966 nan 8.190 nan 0.000 0.423 271 K N 2.400 122.854 120.400 0.091 0.000 2.138 271 K HA 0.774 5.094 4.320 -0.000 0.000 0.263 271 K C -0.491 176.342 176.600 0.388 0.000 0.965 271 K CA -0.136 56.272 56.287 0.201 0.000 0.868 271 K CB 1.869 34.467 32.500 0.163 0.000 1.083 271 K HN 0.811 nan 8.250 nan 0.000 0.443 272 T N 2.287 117.078 114.554 0.395 0.000 2.787 272 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 272 T C -1.210 173.569 174.700 0.131 0.000 1.221 272 T CA -0.772 61.529 62.100 0.334 0.000 1.006 272 T CB 0.801 69.888 68.868 0.366 0.000 1.328 272 T HN 0.486 nan 8.240 nan 0.000 0.509 279 E N 1.486 121.686 120.200 -0.000 0.000 2.533 279 E HA -0.001 4.349 4.350 -0.000 0.000 0.203 279 E C 1.706 178.317 176.600 0.019 0.000 1.101 279 E CA 0.405 56.817 56.400 0.020 0.000 0.894 279 E CB -0.072 29.658 29.700 0.051 0.000 0.843 279 E HN 0.247 nan 8.360 nan 0.000 0.552 280 V N 1.685 121.573 119.914 -0.043 0.000 2.278 280 V HA -0.370 3.750 4.120 -0.000 0.000 0.251 280 V C 2.729 178.781 176.094 -0.070 0.000 1.062 280 V CA 2.611 64.835 62.300 -0.126 0.000 1.038 280 V CB -1.149 30.565 31.823 -0.182 0.000 0.646 280 V HN 0.586 nan 8.190 nan 0.000 0.447 281 E N -0.105 120.071 120.200 -0.040 0.000 2.047 281 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 281 E C 2.079 178.680 176.600 0.002 0.000 0.987 281 E CA 1.587 57.971 56.400 -0.026 0.000 0.799 281 E CB -0.790 28.898 29.700 -0.020 0.000 0.752 281 E HN 0.717 nan 8.360 nan 0.000 0.449 282 E N -0.658 119.555 120.200 0.022 0.000 2.077 282 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 282 E C 1.877 178.500 176.600 0.037 0.000 0.989 282 E CA 0.870 57.287 56.400 0.028 0.000 0.800 282 E CB -0.748 28.974 29.700 0.035 0.000 0.746 282 E HN 0.708 nan 8.360 nan 0.000 0.452 283 F N 0.828 120.733 119.950 -0.075 0.000 2.091 283 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 283 F C 2.105 177.845 175.800 -0.100 0.000 1.103 283 F CA 1.682 59.633 58.000 -0.081 0.000 1.228 283 F CB -0.205 38.733 39.000 -0.103 0.000 0.984 283 F HN 0.054 nan 8.300 nan 0.000 0.477 284 L N -0.150 121.108 121.223 0.058 0.000 2.093 284 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 284 L C 2.333 179.157 176.870 -0.077 0.000 1.085 284 L CA 1.416 56.238 54.840 -0.029 0.000 0.755 284 L CB -0.644 41.388 42.059 -0.045 0.000 0.904 284 L HN 0.060 nan 8.230 nan 0.000 0.435 285 K N -0.092 120.273 120.400 -0.058 0.000 2.097 285 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 285 K C 2.020 178.565 176.600 -0.091 0.000 1.049 285 K CA 1.292 57.548 56.287 -0.051 0.000 0.933 285 K CB -0.089 32.399 32.500 -0.019 0.000 0.717 285 K HN 0.295 nan 8.250 nan 0.000 0.442 286 E N 0.890 121.001 120.200 -0.150 0.000 2.077 286 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 286 E C 1.982 178.427 176.600 -0.259 0.000 0.989 286 E CA 1.055 57.331 56.400 -0.207 0.000 0.800 286 E CB -0.032 29.501 29.700 -0.277 0.000 0.746 286 E HN 0.318 nan 8.360 nan 0.000 0.452 287 A N 1.260 123.893 122.820 -0.311 0.000 1.902 287 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 287 A C 2.408 179.844 177.584 -0.246 0.000 1.181 287 A CA 1.911 53.773 52.037 -0.291 0.000 0.623 287 A CB -0.832 18.030 19.000 -0.230 0.000 0.818 287 A HN 0.422 nan 8.150 nan 0.000 0.443 288 A N -0.600 122.122 122.820 -0.164 0.000 1.902 288 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 288 A C 2.238 179.752 177.584 -0.116 0.000 1.181 288 A CA 1.841 53.807 52.037 -0.118 0.000 0.623 288 A CB -0.962 18.009 19.000 -0.048 0.000 0.818 288 A HN 0.405 nan 8.150 nan 0.000 0.443 289 V N 0.210 120.063 119.914 -0.102 0.000 2.343 289 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 289 V C 2.682 178.648 176.094 -0.213 0.000 1.051 289 V CA 2.005 64.252 62.300 -0.089 0.000 1.036 289 V CB -0.697 31.084 31.823 -0.070 0.000 0.654 289 V HN 0.521 nan 8.190 nan 0.000 0.451 290 M N -0.301 119.137 119.600 -0.270 0.000 2.144 290 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 290 M C 2.116 178.175 176.300 -0.402 0.000 1.067 290 M CA 1.780 56.884 55.300 -0.327 0.000 1.095 290 M CB -1.134 31.261 32.600 -0.342 0.000 1.365 290 M HN 0.348 nan 8.290 nan 0.000 0.406 291 K N 0.057 120.173 120.400 -0.474 0.000 2.211 291 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 291 K C 1.741 178.250 176.600 -0.152 0.000 1.050 291 K CA 0.920 56.860 56.287 -0.577 0.000 0.945 291 K CB -0.005 32.177 32.500 -0.531 0.000 0.732 291 K HN 0.501 nan 8.250 nan 0.000 0.451 292 E N 0.184 120.330 120.200 -0.090 0.000 2.318 292 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 292 E C 0.165 176.786 176.600 0.035 0.000 0.998 292 E CA 0.169 56.586 56.400 0.028 0.000 0.859 292 E CB 0.376 30.126 29.700 0.084 0.000 0.812 292 E HN 0.110 nan 8.360 nan 0.000 0.492 293 I N 2.028 122.559 120.570 -0.064 0.000 2.371 293 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 293 I C 0.083 176.197 176.117 -0.004 0.000 1.028 293 I CA 0.084 61.372 61.300 -0.019 0.000 1.345 293 I CB 0.785 38.683 38.000 -0.170 0.000 1.407 293 I HN -0.128 nan 8.210 nan 0.000 0.501 294 K N 6.525 126.941 120.400 0.027 0.000 2.690 294 K HA 0.340 4.659 4.320 -0.000 0.000 0.243 294 K C -1.397 175.015 176.600 -0.312 0.000 0.982 294 K CA -0.464 55.775 56.287 -0.080 0.000 0.955 294 K CB 1.179 33.695 32.500 0.028 0.000 1.185 294 K HN 0.698 nan 8.250 nan 0.000 0.467 295 H N 4.180 122.964 119.070 -0.476 0.000 3.085 295 H HA 0.223 4.779 4.556 0.000 0.000 0.356 295 H C -2.389 172.743 175.328 -0.328 0.000 1.178 295 H CA -1.489 54.220 56.048 -0.565 0.000 1.214 295 H CB 2.421 31.590 29.762 -0.989 0.000 1.881 295 H HN 0.313 nan 8.280 nan 0.000 0.538 296 P HA -0.061 nan 4.420 nan 0.000 0.221 296 P C 0.373 177.617 177.300 -0.094 0.000 1.145 296 P CA 1.009 63.952 63.100 -0.262 0.000 0.795 296 P CB 0.464 31.973 31.700 -0.318 0.000 0.775 297 N N -0.616 118.165 118.700 0.136 0.000 2.275 297 N HA 0.191 4.931 4.740 -0.000 0.000 0.236 297 N C -0.129 175.336 175.510 -0.076 0.000 1.154 297 N CA 0.033 53.098 53.050 0.025 0.000 0.866 297 N CB 0.880 39.373 38.487 0.010 0.000 1.093 297 N HN 0.227 nan 8.380 nan 0.000 0.515 298 L N 0.876 122.048 121.223 -0.084 0.000 2.362 298 L HA 0.397 4.737 4.340 -0.000 0.000 0.275 298 L C 0.130 176.911 176.870 -0.148 0.000 0.998 298 L CA -0.894 53.846 54.840 -0.166 0.000 0.820 298 L CB 2.758 44.689 42.059 -0.215 0.000 1.270 298 L HN -0.249 nan 8.230 nan 0.000 0.415 299 V N 2.626 122.443 119.914 -0.162 0.000 2.625 299 V HA -0.128 3.992 4.120 -0.000 0.000 0.305 299 V C 0.344 176.367 176.094 -0.117 0.000 1.055 299 V CA 0.375 62.594 62.300 -0.135 0.000 1.209 299 V CB 0.697 32.430 31.823 -0.149 0.000 0.877 299 V HN 0.717 nan 8.190 nan 0.000 0.489 300 Q N 4.393 124.148 119.800 -0.075 0.000 2.274 300 Q HA 0.419 4.759 4.340 -0.000 0.000 0.256 300 Q C -0.765 175.219 176.000 -0.026 0.000 0.927 300 Q CA -0.470 55.304 55.803 -0.049 0.000 0.939 300 Q CB 1.411 30.142 28.738 -0.011 0.000 1.201 300 Q HN 0.648 nan 8.270 nan 0.000 0.426 301 L N 4.821 126.003 121.223 -0.068 0.000 2.453 301 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 301 L C -0.306 176.638 176.870 0.125 0.000 1.182 301 L CA 0.828 55.616 54.840 -0.086 0.000 0.858 301 L CB 0.393 42.236 42.059 -0.359 0.000 1.120 301 L HN 0.986 nan 8.230 nan 0.000 0.474 302 L N 3.892 125.215 121.223 0.167 0.000 2.577 302 L HA 0.524 4.864 4.340 -0.000 0.000 0.225 302 L C 0.869 177.959 176.870 0.366 0.000 1.053 302 L CA 0.357 55.384 54.840 0.312 0.000 0.866 302 L CB 0.127 42.352 42.059 0.277 0.000 1.132 302 L HN 0.823 nan 8.230 nan 0.000 0.486 303 G N -0.192 108.738 108.800 0.217 0.000 2.356 303 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 303 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 303 G C -1.886 173.078 174.900 0.106 0.000 1.423 303 G CA 0.058 45.295 45.100 0.229 0.000 0.806 303 G HN -0.109 nan 8.290 nan 0.000 0.527 304 V N -3.834 116.169 119.914 0.147 0.000 3.159 304 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 304 V C -0.679 175.508 176.094 0.156 0.000 1.190 304 V CA -1.146 61.241 62.300 0.145 0.000 1.037 304 V CB 1.574 33.470 31.823 0.122 0.000 1.060 304 V HN 1.303 nan 8.190 nan 0.000 0.437 305 C N 2.027 121.441 119.300 0.191 0.000 2.455 305 C HA 0.727 5.187 4.460 -0.000 0.000 0.321 305 C C 0.841 175.957 174.990 0.210 0.000 1.102 305 C CA 0.329 59.410 59.018 0.105 0.000 1.413 305 C CB 0.187 27.897 27.740 -0.050 0.000 1.952 305 C HN 1.122 nan 8.230 nan 0.000 0.428 306 T N -1.142 113.563 114.554 0.252 0.000 3.442 306 T HA 0.202 4.552 4.350 -0.000 0.000 0.295 306 T C 1.127 176.075 174.700 0.414 0.000 1.007 306 T CA -0.331 62.068 62.100 0.498 0.000 0.962 306 T CB 0.045 69.109 68.868 0.327 0.000 1.187 306 T HN 0.477 nan 8.240 nan 0.000 0.490 307 R N 1.577 122.170 120.500 0.156 0.000 2.062 307 R HA 0.407 4.746 4.340 -0.000 0.000 0.218 307 R C 1.091 177.387 176.300 -0.006 0.000 1.161 307 R CA 1.316 57.465 56.100 0.082 0.000 0.994 307 R CB -0.566 29.737 30.300 0.004 0.000 0.888 307 R HN 0.691 nan 8.270 nan 0.000 0.442 308 E N 2.593 122.632 120.200 -0.268 0.000 2.277 308 E HA 0.500 4.850 4.350 -0.000 0.000 0.266 308 E C -2.726 173.271 176.600 -1.006 0.000 0.901 308 E CA -2.459 53.680 56.400 -0.436 0.000 0.782 308 E CB 1.556 31.093 29.700 -0.272 0.000 1.228 308 E HN -0.051 nan 8.360 nan 0.000 0.424 309 P HA 0.311 nan 4.420 nan 0.000 0.271 309 P C -2.372 174.593 177.300 -0.558 0.000 1.216 309 P CA -0.940 61.590 63.100 -0.949 0.000 0.776 309 P CB -0.079 31.388 31.700 -0.389 0.000 0.881 310 P HA 0.289 nan 4.420 nan 0.000 0.280 310 P C -0.821 176.079 177.300 -0.666 0.000 1.244 310 P CA -0.072 62.746 63.100 -0.470 0.000 0.784 310 P CB 0.279 31.790 31.700 -0.316 0.000 0.913 311 F N 1.705 121.483 119.950 -0.286 0.000 2.385 311 F HA 0.400 4.926 4.527 -0.000 0.000 0.336 311 F C 0.471 176.315 175.800 0.073 0.000 1.100 311 F CA 0.060 57.933 58.000 -0.212 0.000 1.116 311 F CB 0.801 39.608 39.000 -0.320 0.000 1.166 311 F HN 0.252 nan 8.300 nan 0.000 0.511 312 Y N 2.937 123.414 120.300 0.296 0.000 2.462 312 Y HA 0.625 5.175 4.550 -0.000 0.000 0.346 312 Y C -0.399 175.688 175.900 0.311 0.000 0.976 312 Y CA -1.311 56.959 58.100 0.283 0.000 1.044 312 Y CB 2.273 40.794 38.460 0.101 0.000 1.230 312 Y HN 0.265 nan 8.280 nan 0.000 0.455 313 I N 4.477 125.284 120.570 0.395 0.000 2.389 313 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 313 I C -0.992 175.157 176.117 0.055 0.000 0.999 313 I CA -0.513 60.856 61.300 0.114 0.000 1.129 313 I CB 1.651 39.596 38.000 -0.091 0.000 1.288 313 I HN 0.397 nan 8.210 nan 0.000 0.444 314 I N 5.918 126.495 120.570 0.010 0.000 2.406 314 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 314 I C 0.267 176.379 176.117 -0.007 0.000 0.999 314 I CA -0.136 61.148 61.300 -0.026 0.000 1.124 314 I CB 1.974 39.916 38.000 -0.097 0.000 1.289 314 I HN 0.572 nan 8.210 nan 0.000 0.441 315 T N 1.161 115.723 114.554 0.013 0.000 2.888 315 T HA 0.513 4.863 4.350 -0.000 0.000 0.288 315 T C -0.365 174.385 174.700 0.083 0.000 1.063 315 T CA -1.009 61.110 62.100 0.032 0.000 1.010 315 T CB 1.476 70.340 68.868 -0.006 0.000 1.214 315 T HN 0.638 nan 8.240 nan 0.000 0.533 316 E N 0.449 120.698 120.200 0.081 0.000 2.436 316 E HA 0.212 4.562 4.350 -0.000 0.000 0.262 316 E C -1.178 175.510 176.600 0.146 0.000 1.063 316 E CA -0.716 55.751 56.400 0.111 0.000 0.944 316 E CB 0.249 29.986 29.700 0.062 0.000 0.950 316 E HN 0.507 nan 8.360 nan 0.000 0.444 317 F N 2.727 122.684 119.950 0.012 0.000 2.415 317 F HA 0.296 4.823 4.527 -0.000 0.000 0.348 317 F C -0.598 175.204 175.800 0.004 0.000 1.119 317 F CA -1.246 56.755 58.000 0.002 0.000 1.069 317 F CB 1.237 40.248 39.000 0.018 0.000 1.124 317 F HN 0.360 nan 8.300 nan 0.000 0.472 318 M N 5.995 125.242 119.600 -0.588 0.000 2.063 318 M HA 0.150 4.630 4.480 -0.000 0.000 0.348 318 M C 1.248 177.081 176.300 -0.778 0.000 1.180 318 M CA -0.237 54.778 55.300 -0.476 0.000 1.059 318 M CB 0.631 33.044 32.600 -0.311 0.000 1.544 318 M HN 0.758 nan 8.290 nan 0.000 0.447 319 T N -0.667 113.636 114.554 -0.417 0.000 2.962 319 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 319 T C 1.038 175.605 174.700 -0.222 0.000 1.088 319 T CA 1.213 63.123 62.100 -0.315 0.000 1.127 319 T CB -0.270 68.578 68.868 -0.033 0.000 0.883 319 T HN 0.571 nan 8.240 nan 0.000 0.493 320 Y N 1.871 122.079 120.300 -0.152 0.000 2.485 320 Y HA 0.473 5.023 4.550 -0.000 0.000 0.260 320 Y C 1.817 177.712 175.900 -0.008 0.000 1.173 320 Y CA -0.246 57.840 58.100 -0.023 0.000 1.252 320 Y CB 0.021 38.469 38.460 -0.019 0.000 1.123 320 Y HN 0.581 nan 8.280 nan 0.000 0.524 321 G N 1.407 110.214 108.800 0.010 0.000 2.553 321 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.242 321 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.242 321 G C -0.308 174.618 174.900 0.043 0.000 1.277 321 G CA -0.249 44.871 45.100 0.033 0.000 0.910 321 G HN 0.545 nan 8.290 nan 0.000 0.576 322 N N -0.373 118.395 118.700 0.114 0.000 2.463 322 N HA 0.510 5.250 4.740 -0.000 0.000 0.270 322 N C 1.196 176.780 175.510 0.123 0.000 1.205 322 N CA -0.048 53.068 53.050 0.110 0.000 0.974 322 N CB 1.105 39.713 38.487 0.202 0.000 1.197 322 N HN 1.026 nan 8.380 nan 0.000 0.504 323 L N 0.443 121.713 121.223 0.079 0.000 2.141 323 L HA 0.108 4.447 4.340 -0.000 0.000 0.209 323 L C 1.702 178.672 176.870 0.167 0.000 1.094 323 L CA 1.159 56.057 54.840 0.097 0.000 0.763 323 L CB -0.930 41.138 42.059 0.014 0.000 0.908 323 L HN 0.749 nan 8.230 nan 0.000 0.437 324 L N -0.407 120.906 121.223 0.149 0.000 1.994 324 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 324 L C 2.039 179.010 176.870 0.168 0.000 1.071 324 L CA 1.983 56.917 54.840 0.158 0.000 0.745 324 L CB -0.942 41.210 42.059 0.155 0.000 0.892 324 L HN 0.294 nan 8.230 nan 0.000 0.431 325 D N -1.733 118.772 120.400 0.174 0.000 2.144 325 D HA -0.239 4.401 4.640 -0.000 0.000 0.200 325 D C 2.016 178.433 176.300 0.195 0.000 0.978 325 D CA 1.486 55.586 54.000 0.167 0.000 0.833 325 D CB -0.315 40.583 40.800 0.164 0.000 0.961 325 D HN 0.482 nan 8.370 nan 0.000 0.470 326 Y N 1.379 121.742 120.300 0.106 0.000 2.145 326 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 326 Y C 2.203 178.168 175.900 0.110 0.000 1.145 326 Y CA 1.335 59.504 58.100 0.114 0.000 1.148 326 Y CB -0.349 38.169 38.460 0.095 0.000 0.981 326 Y HN -0.104 nan 8.280 nan 0.000 0.507 327 L N -0.314 121.024 121.223 0.192 0.000 2.141 327 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 327 L C 2.520 179.471 176.870 0.135 0.000 1.094 327 L CA 1.368 56.294 54.840 0.144 0.000 0.763 327 L CB -0.417 41.719 42.059 0.129 0.000 0.908 327 L HN 0.120 nan 8.230 nan 0.000 0.437 328 R N -0.190 120.373 120.500 0.105 0.000 2.148 328 R HA -0.109 4.231 4.340 -0.000 0.000 0.223 328 R C 1.664 177.979 176.300 0.026 0.000 1.088 328 R CA 1.047 57.195 56.100 0.080 0.000 0.985 328 R CB 0.021 30.374 30.300 0.088 0.000 0.880 328 R HN 0.440 nan 8.270 nan 0.000 0.451 329 E N -0.397 119.800 120.200 -0.005 0.000 2.473 329 E HA 0.015 4.365 4.350 -0.000 0.000 0.204 329 E C 0.467 177.011 176.600 -0.093 0.000 0.994 329 E CA -0.160 56.222 56.400 -0.030 0.000 0.945 329 E CB 0.460 30.162 29.700 0.003 0.000 0.990 329 E HN 0.331 nan 8.360 nan 0.000 0.493 330 C N 1.164 120.361 119.300 -0.171 0.000 2.656 330 C HA 0.298 4.758 4.460 -0.000 0.000 0.391 330 C C 0.648 175.560 174.990 -0.129 0.000 1.300 330 C CA -1.404 57.474 59.018 -0.232 0.000 2.302 330 C CB 0.102 27.615 27.740 -0.377 0.000 2.655 330 C HN 0.148 nan 8.230 nan 0.000 0.656 331 N N 1.249 119.893 118.700 -0.093 0.000 2.405 331 N HA 0.163 4.903 4.740 -0.000 0.000 0.260 331 N C 0.991 176.457 175.510 -0.072 0.000 1.152 331 N CA -0.004 53.006 53.050 -0.066 0.000 0.948 331 N CB 0.232 38.706 38.487 -0.020 0.000 1.111 331 N HN 0.724 nan 8.380 nan 0.000 0.485 332 R N 1.980 122.399 120.500 -0.135 0.000 2.316 332 R HA 0.012 4.352 4.340 -0.000 0.000 0.202 332 R C 0.878 177.142 176.300 -0.061 0.000 1.029 332 R CA 0.505 56.511 56.100 -0.158 0.000 1.018 332 R CB 0.275 30.311 30.300 -0.440 0.000 0.888 332 R HN 0.612 nan 8.270 nan 0.000 0.471 333 Q N 0.524 120.298 119.800 -0.043 0.000 2.212 333 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 333 Q C 1.727 177.737 176.000 0.016 0.000 0.950 333 Q CA 1.002 56.798 55.803 -0.012 0.000 0.863 333 Q CB 0.175 28.906 28.738 -0.012 0.000 0.944 333 Q HN 0.484 nan 8.270 nan 0.000 0.465 334 E N 0.533 120.749 120.200 0.026 0.000 2.021 334 E HA -0.058 4.292 4.350 -0.000 0.000 0.189 334 E C 0.118 176.733 176.600 0.025 0.000 0.980 334 E CA 0.623 57.062 56.400 0.065 0.000 0.803 334 E CB 0.494 30.258 29.700 0.106 0.000 0.766 334 E HN -0.006 nan 8.360 nan 0.000 0.449 335 V N 4.375 124.292 119.914 0.004 0.000 2.096 335 V HA 0.042 4.162 4.120 -0.000 0.000 0.259 335 V C -0.047 176.104 176.094 0.095 0.000 1.420 335 V CA -0.408 61.870 62.300 -0.036 0.000 1.336 335 V CB -0.790 31.045 31.823 0.020 0.000 1.394 335 V HN 0.306 nan 8.190 nan 0.000 0.494 336 N N 3.060 121.791 118.700 0.052 0.000 2.593 336 N HA 0.458 5.197 4.740 -0.000 0.000 0.304 336 N C 1.400 176.963 175.510 0.088 0.000 1.296 336 N CA -0.109 52.998 53.050 0.094 0.000 0.950 336 N CB 0.688 39.207 38.487 0.054 0.000 1.127 336 N HN 0.143 nan 8.380 nan 0.000 0.587 337 A N -0.222 122.648 122.820 0.084 0.000 1.908 337 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 337 A C 2.181 179.821 177.584 0.093 0.000 1.181 337 A CA 2.187 54.269 52.037 0.075 0.000 0.627 337 A CB -1.199 17.840 19.000 0.064 0.000 0.818 337 A HN 0.490 nan 8.150 nan 0.000 0.445 338 V N -0.271 119.706 119.914 0.104 0.000 2.407 338 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 338 V C 2.382 178.608 176.094 0.220 0.000 1.055 338 V CA 2.293 64.699 62.300 0.177 0.000 1.049 338 V CB -0.305 31.603 31.823 0.141 0.000 0.662 338 V HN 0.334 nan 8.190 nan 0.000 0.455 339 V N 0.155 120.135 119.914 0.109 0.000 2.427 339 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 339 V C 2.383 178.495 176.094 0.029 0.000 1.051 339 V CA 2.073 64.404 62.300 0.051 0.000 1.048 339 V CB -0.535 31.178 31.823 -0.183 0.000 0.666 339 V HN 0.498 nan 8.190 nan 0.000 0.456 340 L N -0.702 120.518 121.223 -0.005 0.000 2.083 340 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 340 L C 2.431 179.288 176.870 -0.022 0.000 1.083 340 L CA 1.475 56.274 54.840 -0.069 0.000 0.752 340 L CB -0.629 41.359 42.059 -0.119 0.000 0.899 340 L HN 0.311 nan 8.230 nan 0.000 0.433 341 L N -1.421 119.860 121.223 0.098 0.000 2.046 341 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 341 L C 2.706 179.597 176.870 0.035 0.000 1.077 341 L CA 1.314 56.271 54.840 0.195 0.000 0.747 341 L CB -0.729 41.538 42.059 0.346 0.000 0.896 341 L HN 0.192 nan 8.230 nan 0.000 0.432 342 Y N 0.684 120.824 120.300 -0.266 0.000 2.128 342 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 342 Y C 2.546 178.229 175.900 -0.362 0.000 1.154 342 Y CA 1.546 59.246 58.100 -0.666 0.000 1.149 342 Y CB -0.332 37.774 38.460 -0.591 0.000 0.976 342 Y HN 0.064 nan 8.280 nan 0.000 0.505 343 M N -0.527 118.912 119.600 -0.268 0.000 2.086 343 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 343 M C 2.459 178.584 176.300 -0.291 0.000 1.067 343 M CA 1.905 57.012 55.300 -0.322 0.000 1.116 343 M CB -0.584 31.890 32.600 -0.210 0.000 1.348 343 M HN 0.345 nan 8.290 nan 0.000 0.407 344 A N -0.354 122.288 122.820 -0.297 0.000 1.972 344 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 344 A C 2.174 179.589 177.584 -0.283 0.000 1.169 344 A CA 2.058 53.850 52.037 -0.409 0.000 0.635 344 A CB -1.041 17.397 19.000 -0.938 0.000 0.810 344 A HN 0.471 nan 8.150 nan 0.000 0.446 345 T N -0.014 114.420 114.554 -0.201 0.000 2.777 345 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 345 T C 2.071 176.762 174.700 -0.015 0.000 1.040 345 T CA 1.661 63.738 62.100 -0.038 0.000 1.141 345 T CB -0.238 68.603 68.868 -0.044 0.000 0.868 345 T HN 0.629 nan 8.240 nan 0.000 0.444 346 Q N 0.286 119.968 119.800 -0.197 0.000 2.050 346 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 346 Q C 2.371 178.288 176.000 -0.139 0.000 0.980 346 Q CA 1.333 57.016 55.803 -0.200 0.000 0.840 346 Q CB -0.392 28.110 28.738 -0.394 0.000 0.898 346 Q HN 0.504 nan 8.270 nan 0.000 0.424 347 I N 0.820 121.308 120.570 -0.137 0.000 2.226 347 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 347 I C 2.587 178.607 176.117 -0.162 0.000 1.100 347 I CA 1.392 62.629 61.300 -0.105 0.000 1.374 347 I CB -0.382 37.626 38.000 0.013 0.000 1.057 347 I HN 0.229 nan 8.210 nan 0.000 0.413 348 S N -0.761 114.869 115.700 -0.116 0.000 2.423 348 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 348 S C 2.101 176.599 174.600 -0.170 0.000 1.014 348 S CA 1.335 59.388 58.200 -0.246 0.000 0.965 348 S CB -0.489 62.638 63.200 -0.121 0.000 0.785 348 S HN 0.419 nan 8.310 nan 0.000 0.495 349 S N 1.931 117.584 115.700 -0.079 0.000 2.368 349 S HA 0.061 4.530 4.470 -0.000 0.000 0.224 349 S C 2.141 176.518 174.600 -0.373 0.000 1.029 349 S CA 1.095 59.168 58.200 -0.211 0.000 0.988 349 S CB -0.892 62.280 63.200 -0.048 0.000 0.838 349 S HN 0.771 nan 8.310 nan 0.000 0.462 350 A N 1.883 124.423 122.820 -0.468 0.000 1.902 350 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 350 A C 2.248 179.527 177.584 -0.509 0.000 1.181 350 A CA 1.717 53.332 52.037 -0.704 0.000 0.623 350 A CB -0.567 18.157 19.000 -0.460 0.000 0.818 350 A HN 0.555 nan 8.150 nan 0.000 0.443 351 M N -0.734 118.523 119.600 -0.571 0.000 2.254 351 M HA -0.064 4.415 4.480 -0.000 0.000 0.265 351 M C 1.971 177.938 176.300 -0.556 0.000 1.066 351 M CA 1.506 56.311 55.300 -0.824 0.000 1.123 351 M CB -1.354 30.148 32.600 -1.830 0.000 1.388 351 M HN 0.701 nan 8.290 nan 0.000 0.425 352 E N -0.273 119.730 120.200 -0.328 0.000 2.110 352 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 352 E C 2.062 178.633 176.600 -0.048 0.000 0.988 352 E CA 1.226 57.584 56.400 -0.071 0.000 0.804 352 E CB -0.209 29.457 29.700 -0.057 0.000 0.745 352 E HN 0.509 nan 8.360 nan 0.000 0.458 353 Y N 1.115 121.271 120.300 -0.241 0.000 2.181 353 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 353 Y C 1.924 177.761 175.900 -0.105 0.000 1.146 353 Y CA 1.673 59.673 58.100 -0.166 0.000 1.164 353 Y CB -0.175 38.116 38.460 -0.283 0.000 0.982 353 Y HN 0.016 nan 8.280 nan 0.000 0.515 354 L N 0.313 121.487 121.223 -0.083 0.000 2.083 354 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 354 L C 2.573 179.437 176.870 -0.011 0.000 1.083 354 L CA 1.903 56.707 54.840 -0.061 0.000 0.752 354 L CB -0.696 41.341 42.059 -0.037 0.000 0.899 354 L HN 0.356 nan 8.230 nan 0.000 0.433 355 E N 0.947 121.145 120.200 -0.003 0.000 2.038 355 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 355 E C 2.105 178.712 176.600 0.010 0.000 1.000 355 E CA 1.449 57.889 56.400 0.068 0.000 0.803 355 E CB 0.089 29.886 29.700 0.161 0.000 0.750 355 E HN 0.379 nan 8.360 nan 0.000 0.448 356 K N -0.196 120.181 120.400 -0.039 0.000 2.283 356 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 356 K C 1.674 178.216 176.600 -0.096 0.000 1.048 356 K CA 0.679 56.931 56.287 -0.059 0.000 0.948 356 K CB 0.190 32.654 32.500 -0.061 0.000 0.742 356 K HN -0.036 nan 8.250 nan 0.000 0.458 357 K N 0.816 121.132 120.400 -0.139 0.000 2.458 357 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 357 K C -0.199 176.364 176.600 -0.061 0.000 1.024 357 K CA 0.126 56.355 56.287 -0.096 0.000 1.108 357 K CB 0.175 32.602 32.500 -0.123 0.000 0.846 357 K HN 0.152 nan 8.250 nan 0.000 0.518 358 N N 0.386 119.045 118.700 -0.068 0.000 2.754 358 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 358 N C -0.795 174.563 175.510 -0.254 0.000 1.093 358 N CA 0.912 53.882 53.050 -0.133 0.000 0.699 358 N CB -1.719 36.663 38.487 -0.174 0.000 1.016 358 N HN 0.126 nan 8.380 nan 0.000 0.552 359 F N 0.271 120.179 119.950 -0.070 0.000 2.523 359 F HA 0.691 5.217 4.527 -0.000 0.000 0.329 359 F C 1.139 176.912 175.800 -0.044 0.000 1.061 359 F CA -1.059 56.898 58.000 -0.072 0.000 0.967 359 F CB 1.365 40.306 39.000 -0.099 0.000 1.218 359 F HN -0.004 nan 8.300 nan 0.000 0.480 360 I N -1.466 119.191 120.570 0.145 0.000 3.002 360 I HA 0.461 4.631 4.170 -0.000 0.000 0.310 360 I C -0.157 175.990 176.117 0.051 0.000 1.087 360 I CA -0.591 60.768 61.300 0.099 0.000 1.017 360 I CB 2.165 40.201 38.000 0.060 0.000 1.226 360 I HN 0.618 nan 8.210 nan 0.000 0.443 361 H N 2.599 121.659 119.070 -0.017 0.000 2.368 361 H HA 0.327 4.883 4.556 -0.000 0.000 0.311 361 H C 0.713 175.992 175.328 -0.082 0.000 1.042 361 H CA 1.257 57.266 56.048 -0.066 0.000 1.377 361 H CB 0.671 30.394 29.762 -0.065 0.000 1.473 361 H HN 0.797 nan 8.280 nan 0.000 0.593 362 R N -0.402 120.218 120.500 0.201 0.000 3.840 362 R HA -0.157 4.183 4.340 -0.000 0.000 0.464 362 R C -0.646 175.745 176.300 0.153 0.000 0.986 362 R CA 1.211 57.342 56.100 0.052 0.000 1.305 362 R CB -1.418 28.694 30.300 -0.313 0.000 1.950 362 R HN 0.306 nan 8.270 nan 0.000 0.526 363 D N 0.386 121.030 120.400 0.408 0.000 2.992 363 D HA 0.155 4.795 4.640 -0.000 0.000 0.372 363 D C -1.155 175.223 176.300 0.131 0.000 1.374 363 D CA -0.386 53.773 54.000 0.265 0.000 0.769 363 D CB 0.317 41.267 40.800 0.250 0.000 1.215 363 D HN -0.003 nan 8.370 nan 0.000 0.473 364 L N 1.608 122.822 121.223 -0.015 0.000 2.360 364 L HA 0.680 5.020 4.340 -0.000 0.000 0.276 364 L C -0.404 176.447 176.870 -0.031 0.000 1.121 364 L CA 0.268 54.995 54.840 -0.189 0.000 0.845 364 L CB 0.589 42.580 42.059 -0.115 0.000 1.143 364 L HN 0.240 nan 8.230 nan 0.000 0.452 365 A N 3.745 126.509 122.820 -0.094 0.000 2.567 365 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 365 A C 0.356 177.934 177.584 -0.011 0.000 1.048 365 A CA -0.128 51.839 52.037 -0.116 0.000 0.661 365 A CB 0.089 18.668 19.000 -0.702 0.000 1.288 365 A HN 0.987 nan 8.150 nan 0.000 0.424 366 A N 0.612 123.497 122.820 0.108 0.000 1.972 366 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 366 A C 1.919 179.544 177.584 0.069 0.000 1.169 366 A CA 1.971 54.061 52.037 0.089 0.000 0.635 366 A CB -0.616 18.471 19.000 0.146 0.000 0.810 366 A HN 1.147 nan 8.150 nan 0.000 0.446 367 R N -0.801 119.730 120.500 0.051 0.000 2.193 367 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 367 R C 0.151 176.565 176.300 0.191 0.000 1.110 367 R CA 1.554 57.710 56.100 0.094 0.000 0.988 367 R CB -0.394 29.911 30.300 0.009 0.000 0.871 367 R HN 0.340 nan 8.270 nan 0.000 0.458 368 N N 0.029 118.795 118.700 0.111 0.000 2.234 368 N HA 0.134 4.874 4.740 -0.000 0.000 0.227 368 N C -0.978 174.511 175.510 -0.034 0.000 1.151 368 N CA -0.163 52.965 53.050 0.130 0.000 0.865 368 N CB 0.730 39.306 38.487 0.149 0.000 1.066 368 N HN 0.136 nan 8.380 nan 0.000 0.515 369 C N 1.108 120.389 119.300 -0.032 0.000 2.382 369 C HA 0.604 5.064 4.460 -0.000 0.000 0.327 369 C C 0.294 175.237 174.990 -0.078 0.000 1.250 369 C CA -0.890 58.075 59.018 -0.089 0.000 1.707 369 C CB 0.629 28.314 27.740 -0.092 0.000 2.272 369 C HN 0.193 nan 8.230 nan 0.000 0.506 370 L N 2.706 123.851 121.223 -0.130 0.000 2.342 370 L HA 0.813 5.152 4.340 -0.000 0.000 0.271 370 L C -0.598 176.165 176.870 -0.178 0.000 1.008 370 L CA -0.587 54.168 54.840 -0.141 0.000 0.818 370 L CB 1.624 43.578 42.059 -0.176 0.000 1.296 370 L HN 0.343 nan 8.230 nan 0.000 0.427 371 V N 0.753 120.556 119.914 -0.186 0.000 2.628 371 V HA 0.803 4.923 4.120 -0.000 0.000 0.306 371 V C 0.370 176.369 176.094 -0.158 0.000 1.045 371 V CA -0.371 61.765 62.300 -0.274 0.000 0.905 371 V CB 1.645 33.155 31.823 -0.523 0.000 0.997 371 V HN 0.916 nan 8.190 nan 0.000 0.436 372 G N 1.735 110.429 108.800 -0.177 0.000 3.175 372 G HA2 0.559 4.519 3.960 -0.000 0.000 0.255 372 G HA3 0.559 4.519 3.960 -0.000 0.000 0.255 372 G C -0.741 174.095 174.900 -0.107 0.000 1.352 372 G CA -0.532 44.556 45.100 -0.019 0.000 1.037 372 G HN 0.673 nan 8.290 nan 0.000 0.556 373 E N -0.360 119.864 120.200 0.039 0.000 2.404 373 E HA 0.109 4.458 4.350 -0.000 0.000 0.261 373 E C 0.312 176.805 176.600 -0.177 0.000 1.074 373 E CA 0.043 56.426 56.400 -0.029 0.000 0.917 373 E CB 0.273 30.047 29.700 0.123 0.000 0.965 373 E HN 0.455 nan 8.360 nan 0.000 0.433 374 N N 2.242 120.762 118.700 -0.300 0.000 2.727 374 N HA -0.279 4.461 4.740 -0.000 0.000 0.249 374 N C -1.069 174.250 175.510 -0.319 0.000 1.048 374 N CA 1.742 54.546 53.050 -0.411 0.000 0.714 374 N CB -1.970 36.413 38.487 -0.174 0.000 0.959 374 N HN 0.842 nan 8.380 nan 0.000 0.544 375 H N -4.353 114.662 119.070 -0.092 0.000 2.992 375 H HA -0.241 4.315 4.556 -0.000 0.000 0.266 375 H C 0.286 175.540 175.328 -0.123 0.000 1.200 375 H CA 0.507 56.513 56.048 -0.071 0.000 1.135 375 H CB -1.389 28.470 29.762 0.161 0.000 1.282 375 H HN 0.296 nan 8.280 nan 0.000 0.351 376 L N 1.410 122.578 121.223 -0.092 0.000 2.410 376 L HA 0.393 4.733 4.340 -0.000 0.000 0.273 376 L C -0.120 176.607 176.870 -0.239 0.000 1.152 376 L CA -0.011 54.736 54.840 -0.155 0.000 0.855 376 L CB 0.875 42.871 42.059 -0.104 0.000 1.129 376 L HN 0.105 nan 8.230 nan 0.000 0.463 377 V N 5.588 125.337 119.914 -0.276 0.000 2.656 377 V HA 0.573 4.693 4.120 -0.000 0.000 0.307 377 V C -0.325 175.642 176.094 -0.212 0.000 1.051 377 V CA -0.882 61.265 62.300 -0.254 0.000 0.893 377 V CB 1.888 33.549 31.823 -0.271 0.000 0.999 377 V HN 0.767 nan 8.190 nan 0.000 0.426 378 K N 2.868 123.155 120.400 -0.187 0.000 2.422 378 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 378 K C -1.342 175.151 176.600 -0.180 0.000 0.933 378 K CA -0.867 55.317 56.287 -0.171 0.000 0.798 378 K CB 2.852 35.261 32.500 -0.153 0.000 1.238 378 K HN 0.380 nan 8.250 nan 0.000 0.428 379 V N 2.257 122.057 119.914 -0.190 0.000 2.530 379 V HA 0.166 4.286 4.120 -0.000 0.000 0.282 379 V C 0.403 176.361 176.094 -0.225 0.000 1.048 379 V CA -0.503 61.674 62.300 -0.205 0.000 0.997 379 V CB 1.070 32.759 31.823 -0.224 0.000 0.987 379 V HN 0.918 nan 8.190 nan 0.000 0.477 380 A N 3.861 126.516 122.820 -0.275 0.000 2.511 380 A HA 0.372 4.692 4.320 -0.000 0.000 0.242 380 A C 0.502 177.749 177.584 -0.560 0.000 1.069 380 A CA -0.068 51.679 52.037 -0.483 0.000 0.763 380 A CB -0.038 18.517 19.000 -0.743 0.000 1.001 380 A HN 1.000 nan 8.150 nan 0.000 0.498 381 D N 0.412 120.470 120.400 -0.569 0.000 2.571 381 D HA 0.195 4.835 4.640 -0.000 0.000 0.239 381 D C -0.204 175.845 176.300 -0.417 0.000 1.267 381 D CA -0.417 53.301 54.000 -0.471 0.000 0.823 381 D CB -0.706 39.896 40.800 -0.330 0.000 1.056 381 D HN 0.325 nan 8.370 nan 0.000 0.494 382 F N -0.126 119.702 119.950 -0.204 0.000 2.450 382 F HA 0.566 5.093 4.527 -0.000 0.000 0.339 382 F C 1.708 177.355 175.800 -0.255 0.000 1.146 382 F CA -0.289 57.591 58.000 -0.200 0.000 1.267 382 F CB 0.272 39.192 39.000 -0.133 0.000 1.178 382 F HN 0.052 nan 8.300 nan 0.000 0.585 383 G N 1.006 109.830 108.800 0.041 0.000 2.234 383 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 383 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 383 G C 0.134 174.905 174.900 -0.215 0.000 0.987 383 G CA 0.062 45.127 45.100 -0.059 0.000 0.625 383 G HN 0.803 nan 8.290 nan 0.000 0.532 384 L N 1.291 122.346 121.223 -0.280 0.000 2.514 384 L HA 0.385 4.724 4.340 -0.000 0.000 0.280 384 L C 0.525 177.361 176.870 -0.056 0.000 1.223 384 L CA 0.465 55.174 54.840 -0.219 0.000 0.864 384 L CB 0.707 42.609 42.059 -0.261 0.000 1.118 384 L HN 0.182 nan 8.230 nan 0.000 0.494 385 S N 2.085 117.765 115.700 -0.034 0.000 2.502 385 S HA 0.436 4.906 4.470 -0.000 0.000 0.304 385 S C -0.352 174.236 174.600 -0.020 0.000 1.097 385 S CA -0.756 57.385 58.200 -0.098 0.000 1.045 385 S CB 1.926 64.788 63.200 -0.563 0.000 1.019 385 S HN 0.512 nan 8.310 nan 0.000 0.481 386 R N 2.628 123.058 120.500 -0.116 0.000 2.390 386 R HA 0.344 4.684 4.340 -0.000 0.000 0.291 386 R C -0.942 175.253 176.300 -0.175 0.000 1.070 386 R CA -0.415 55.417 56.100 -0.447 0.000 1.014 386 R CB 0.224 30.241 30.300 -0.472 0.000 1.007 386 R HN 0.604 nan 8.270 nan 0.000 0.466 387 L N 6.527 127.632 121.223 -0.197 0.000 2.334 387 L HA 0.099 4.439 4.340 -0.000 0.000 0.286 387 L C 1.170 177.992 176.870 -0.081 0.000 1.108 387 L CA -0.508 54.302 54.840 -0.049 0.000 0.875 387 L CB 0.942 42.979 42.059 -0.037 0.000 1.246 387 L HN 0.733 nan 8.230 nan 0.000 0.439 388 M N 0.549 120.124 119.600 -0.040 0.000 2.254 388 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 388 M C 1.688 177.964 176.300 -0.040 0.000 1.066 388 M CA 1.529 56.799 55.300 -0.051 0.000 1.123 388 M CB -0.940 31.642 32.600 -0.030 0.000 1.388 388 M HN 0.775 nan 8.290 nan 0.000 0.425 389 T N -3.437 111.102 114.554 -0.026 0.000 3.431 389 T HA 0.380 4.730 4.350 -0.000 0.000 0.207 389 T C 1.107 175.797 174.700 -0.016 0.000 0.979 389 T CA 0.300 62.386 62.100 -0.023 0.000 1.141 389 T CB -0.570 68.285 68.868 -0.021 0.000 1.278 389 T HN 0.249 nan 8.240 nan 0.000 0.334 390 G N 1.456 110.251 108.800 -0.008 0.000 2.543 390 G HA2 0.427 4.387 3.960 -0.000 0.000 0.290 390 G HA3 0.427 4.387 3.960 -0.000 0.000 0.290 390 G C 0.228 175.136 174.900 0.013 0.000 1.310 390 G CA 0.247 45.346 45.100 -0.001 0.000 1.025 390 G HN 0.585 nan 8.290 nan 0.000 0.502 391 D N -1.886 118.524 120.400 0.018 0.000 2.355 391 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 391 D C 0.694 177.032 176.300 0.062 0.000 1.004 391 D CA 0.396 54.416 54.000 0.033 0.000 0.880 391 D CB -0.011 40.803 40.800 0.022 0.000 0.911 391 D HN 0.121 nan 8.370 nan 0.000 0.528 392 T N 0.080 114.673 114.554 0.064 0.000 2.829 392 T HA 0.295 4.645 4.350 -0.000 0.000 0.280 392 T C -1.424 173.364 174.700 0.146 0.000 0.999 392 T CA -0.584 61.575 62.100 0.100 0.000 0.983 392 T CB 1.511 70.408 68.868 0.048 0.000 0.968 392 T HN 0.059 nan 8.240 nan 0.000 0.446 393 Y N 1.988 122.343 120.300 0.091 0.000 2.341 393 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 393 Y C 0.012 176.016 175.900 0.174 0.000 1.014 393 Y CA -0.489 57.675 58.100 0.106 0.000 1.111 393 Y CB 1.196 39.715 38.460 0.098 0.000 1.194 393 Y HN 0.526 nan 8.280 nan 0.000 0.462 394 T N 6.150 120.625 114.554 -0.131 0.000 2.749 394 T HA 0.626 4.976 4.350 -0.000 0.000 0.287 394 T C -0.256 174.487 174.700 0.073 0.000 0.970 394 T CA -0.503 61.628 62.100 0.051 0.000 0.980 394 T CB 0.668 69.526 68.868 -0.017 0.000 0.924 394 T HN 0.790 nan 8.240 nan 0.000 0.456 395 A N 3.224 126.265 122.820 0.368 0.000 2.340 395 A HA 0.521 4.841 4.320 -0.000 0.000 0.268 395 A C 0.232 177.976 177.584 0.266 0.000 1.100 395 A CA -0.667 51.592 52.037 0.371 0.000 0.803 395 A CB -0.249 19.048 19.000 0.495 0.000 1.043 395 A HN 1.071 nan 8.150 nan 0.000 0.488 396 H N 0.262 119.431 119.070 0.166 0.000 2.771 396 H HA 0.514 5.070 4.556 -0.000 0.000 0.364 396 H C 0.473 175.865 175.328 0.107 0.000 1.133 396 H CA -0.265 55.846 56.048 0.104 0.000 1.423 396 H CB 0.506 30.307 29.762 0.066 0.000 1.425 396 H HN 0.796 nan 8.280 nan 0.000 0.606 397 A N 1.928 124.801 122.820 0.088 0.000 2.561 397 A HA 0.364 4.684 4.320 -0.000 0.000 0.234 397 A C 1.768 179.304 177.584 -0.080 0.000 1.055 397 A CA 0.499 52.540 52.037 0.007 0.000 0.756 397 A CB -1.290 17.743 19.000 0.055 0.000 0.986 397 A HN 1.753 nan 8.150 nan 0.000 0.505 398 G N 0.400 109.108 108.800 -0.153 0.000 2.199 398 G HA2 0.134 4.094 3.960 -0.000 0.000 0.254 398 G HA3 0.134 4.094 3.960 -0.000 0.000 0.254 398 G C 0.640 175.344 174.900 -0.326 0.000 0.982 398 G CA 0.557 45.558 45.100 -0.165 0.000 0.632 398 G HN 2.285 nan 8.290 nan 0.000 0.529 399 A N 0.008 122.476 122.820 -0.587 0.000 2.477 399 A HA 0.711 5.031 4.320 -0.000 0.000 0.246 399 A C 0.564 177.710 177.584 -0.730 0.000 1.078 399 A CA 1.532 53.224 52.037 -0.574 0.000 0.770 399 A CB 0.296 19.069 19.000 -0.378 0.000 1.011 399 A HN 1.849 nan 8.150 nan 0.000 0.494 400 K N 2.048 122.146 120.400 -0.504 0.000 2.206 400 K HA 0.710 5.030 4.320 -0.000 0.000 0.264 400 K C -0.865 175.547 176.600 -0.313 0.000 0.967 400 K CA -0.410 55.586 56.287 -0.485 0.000 0.844 400 K CB 0.697 33.079 32.500 -0.196 0.000 1.099 400 K HN 0.646 nan 8.250 nan 0.000 0.441 401 F N 1.707 121.700 119.950 0.073 0.000 2.579 401 F HA 0.533 5.060 4.527 -0.000 0.000 0.324 401 F C -1.779 174.101 175.800 0.134 0.000 1.058 401 F CA -2.771 55.303 58.000 0.124 0.000 0.944 401 F CB 2.419 41.545 39.000 0.211 0.000 1.245 401 F HN 0.343 nan 8.300 nan 0.000 0.477 402 P HA 0.204 nan 4.420 nan 0.000 0.268 402 P C 0.849 178.423 177.300 0.457 0.000 1.485 402 P CA 0.261 63.574 63.100 0.356 0.000 1.102 402 P CB 0.217 32.074 31.700 0.263 0.000 1.501 403 I N 2.103 122.873 120.570 0.332 0.000 2.145 403 I HA -0.331 3.839 4.170 -0.000 0.000 0.244 403 I C 2.050 178.288 176.117 0.201 0.000 1.075 403 I CA 1.781 63.220 61.300 0.233 0.000 1.332 403 I CB -0.420 37.651 38.000 0.118 0.000 1.033 403 I HN 0.299 nan 8.210 nan 0.000 0.410 404 K N -0.489 120.051 120.400 0.233 0.000 2.362 404 K HA -0.138 4.182 4.320 -0.000 0.000 0.200 404 K C 1.489 178.106 176.600 0.028 0.000 1.046 404 K CA 1.009 57.300 56.287 0.007 0.000 0.952 404 K CB -0.029 32.333 32.500 -0.231 0.000 0.753 404 K HN 0.495 nan 8.250 nan 0.000 0.466 405 W N 1.136 122.586 121.300 0.249 0.000 3.127 405 W HA 0.128 4.788 4.660 -0.000 0.000 0.344 405 W C -0.097 176.611 176.519 0.314 0.000 1.151 405 W CA -0.218 57.316 57.345 0.316 0.000 1.765 405 W CB 0.502 30.120 29.460 0.263 0.000 1.085 405 W HN -0.194 nan 8.180 nan 0.000 0.596 406 T N 1.537 116.304 114.554 0.355 0.000 2.767 406 T HA 0.491 4.841 4.350 -0.000 0.000 0.288 406 T C 0.444 174.936 174.700 -0.347 0.000 0.963 406 T CA -0.298 61.862 62.100 0.099 0.000 1.019 406 T CB 1.893 70.840 68.868 0.132 0.000 0.923 406 T HN -0.017 nan 8.240 nan 0.000 0.468 407 A N 5.432 127.891 122.820 -0.600 0.000 2.483 407 A HA 0.341 4.661 4.320 -0.000 0.000 0.238 407 A C -1.109 175.930 177.584 -0.909 0.000 1.070 407 A CA -1.071 50.235 52.037 -1.218 0.000 0.770 407 A CB -0.164 18.441 19.000 -0.659 0.000 1.008 407 A HN 0.519 nan 8.150 nan 0.000 0.497 408 P HA -0.226 nan 4.420 nan 0.000 0.216 408 P C 1.406 178.432 177.300 -0.457 0.000 1.153 408 P CA 1.729 64.399 63.100 -0.717 0.000 0.858 408 P CB 0.036 30.919 31.700 -1.362 0.000 0.789 409 E N -0.159 119.726 120.200 -0.526 0.000 2.153 409 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 409 E C 1.603 178.030 176.600 -0.288 0.000 0.988 409 E CA 1.546 57.796 56.400 -0.250 0.000 0.811 409 E CB -1.177 28.403 29.700 -0.201 0.000 0.746 409 E HN 0.179 nan 8.360 nan 0.000 0.466 410 S N 1.308 116.695 115.700 -0.523 0.000 2.371 410 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 410 S C 2.192 176.543 174.600 -0.415 0.000 1.029 410 S CA 0.881 58.594 58.200 -0.811 0.000 0.978 410 S CB -0.273 62.131 63.200 -1.326 0.000 0.833 410 S HN 0.187 nan 8.310 nan 0.000 0.466 411 L N 1.015 122.084 121.223 -0.257 0.000 2.056 411 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 411 L C 2.730 179.469 176.870 -0.218 0.000 1.078 411 L CA 1.255 56.055 54.840 -0.068 0.000 0.749 411 L CB -0.556 41.490 42.059 -0.022 0.000 0.901 411 L HN 0.342 nan 8.230 nan 0.000 0.433 412 A N -1.170 121.414 122.820 -0.393 0.000 1.903 412 A HA -0.100 4.220 4.320 -0.000 0.000 0.213 412 A C 1.491 178.627 177.584 -0.747 0.000 1.185 412 A CA 1.123 52.715 52.037 -0.742 0.000 0.628 412 A CB -0.316 18.083 19.000 -1.002 0.000 0.830 412 A HN 0.477 nan 8.150 nan 0.000 0.446 413 Y N -1.663 118.575 120.300 -0.103 0.000 2.588 413 Y HA 0.291 4.841 4.550 -0.000 0.000 0.247 413 Y C 0.652 176.532 175.900 -0.033 0.000 1.157 413 Y CA -0.353 57.708 58.100 -0.066 0.000 1.215 413 Y CB 0.177 38.590 38.460 -0.078 0.000 1.245 413 Y HN 0.358 nan 8.280 nan 0.000 0.534 414 N N 1.254 119.999 118.700 0.074 0.000 2.741 414 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 414 N C -0.772 174.782 175.510 0.072 0.000 1.115 414 N CA 0.623 53.779 53.050 0.177 0.000 0.724 414 N CB -0.592 38.088 38.487 0.322 0.000 1.090 414 N HN 0.386 nan 8.380 nan 0.000 0.558 415 K N 0.601 120.903 120.400 -0.164 0.000 2.240 415 K HA 0.383 4.703 4.320 -0.000 0.000 0.271 415 K C -0.679 175.706 176.600 -0.357 0.000 1.018 415 K CA -0.022 56.211 56.287 -0.090 0.000 0.874 415 K CB 0.668 33.143 32.500 -0.042 0.000 1.098 415 K HN -0.013 nan 8.250 nan 0.000 0.458 416 F N 0.628 120.603 119.950 0.040 0.000 2.522 416 F HA 0.403 4.930 4.527 -0.000 0.000 0.324 416 F C 0.667 176.510 175.800 0.071 0.000 1.077 416 F CA -0.476 57.540 58.000 0.027 0.000 0.944 416 F CB 2.087 41.097 39.000 0.017 0.000 1.175 416 F HN 0.552 nan 8.300 nan 0.000 0.468 417 S N 1.138 116.971 115.700 0.222 0.000 2.688 417 S HA 0.412 4.882 4.470 -0.000 0.000 0.275 417 S C 0.100 174.805 174.600 0.175 0.000 1.175 417 S CA -0.698 57.599 58.200 0.162 0.000 0.818 417 S CB 1.004 64.260 63.200 0.094 0.000 1.157 417 S HN 0.537 nan 8.310 nan 0.000 0.482 418 I N 1.406 122.068 120.570 0.154 0.000 2.454 418 I HA -0.003 4.167 4.170 -0.000 0.000 0.254 418 I C 1.947 178.167 176.117 0.172 0.000 1.156 418 I CA 1.549 62.974 61.300 0.209 0.000 1.433 418 I CB -0.396 37.722 38.000 0.197 0.000 1.082 418 I HN 0.585 nan 8.210 nan 0.000 0.432 419 K N 0.309 120.766 120.400 0.095 0.000 2.148 419 K HA -0.040 4.279 4.320 -0.000 0.000 0.204 419 K C 2.334 179.012 176.600 0.130 0.000 1.050 419 K CA 1.445 57.766 56.287 0.057 0.000 0.942 419 K CB -0.851 31.668 32.500 0.032 0.000 0.724 419 K HN 0.558 nan 8.250 nan 0.000 0.446 420 S N 1.164 116.948 115.700 0.139 0.000 2.402 420 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 420 S C 1.498 176.288 174.600 0.318 0.000 1.021 420 S CA 1.050 59.351 58.200 0.168 0.000 0.974 420 S CB -0.116 63.102 63.200 0.031 0.000 0.800 420 S HN 0.117 nan 8.310 nan 0.000 0.484 421 D N 1.451 122.053 120.400 0.337 0.000 2.178 421 D HA 0.003 4.643 4.640 -0.000 0.000 0.202 421 D C 2.065 178.687 176.300 0.537 0.000 0.974 421 D CA 0.765 55.030 54.000 0.442 0.000 0.841 421 D CB -0.384 40.702 40.800 0.478 0.000 0.953 421 D HN 0.327 nan 8.370 nan 0.000 0.478 422 V N 0.825 120.904 119.914 0.275 0.000 2.343 422 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 422 V C 2.188 178.455 176.094 0.288 0.000 1.051 422 V CA 1.220 63.514 62.300 -0.010 0.000 1.036 422 V CB -0.412 31.217 31.823 -0.325 0.000 0.654 422 V HN 0.392 nan 8.190 nan 0.000 0.451 423 W N 1.160 122.576 121.300 0.194 0.000 2.335 423 W HA -0.257 4.403 4.660 -0.000 0.000 0.311 423 W C 2.467 179.237 176.519 0.420 0.000 1.213 423 W CA 2.503 60.037 57.345 0.316 0.000 1.274 423 W CB -0.540 29.057 29.460 0.228 0.000 1.148 423 W HN 0.300 nan 8.180 nan 0.000 0.498 424 A N 0.114 123.353 122.820 0.699 0.000 1.902 424 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 424 A C 1.940 179.837 177.584 0.522 0.000 1.181 424 A CA 1.632 54.057 52.037 0.646 0.000 0.623 424 A CB -1.627 17.702 19.000 0.548 0.000 0.818 424 A HN 0.363 nan 8.150 nan 0.000 0.443 425 F N 1.282 121.441 119.950 0.348 0.000 2.126 425 F HA -0.093 4.433 4.527 -0.000 0.000 0.299 425 F C 2.290 178.185 175.800 0.158 0.000 1.096 425 F CA 1.545 59.700 58.000 0.258 0.000 1.255 425 F CB -0.666 38.557 39.000 0.372 0.000 0.997 425 F HN 0.210 nan 8.300 nan 0.000 0.479 426 G N -0.037 108.823 108.800 0.100 0.000 2.446 426 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 426 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 426 G C 1.714 176.683 174.900 0.116 0.000 1.168 426 G CA 1.354 46.319 45.100 -0.225 0.000 0.771 426 G HN 0.353 nan 8.290 nan 0.000 0.551 427 V N 0.794 120.962 119.914 0.423 0.000 2.343 427 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 427 V C 2.658 178.908 176.094 0.260 0.000 1.051 427 V CA 1.499 63.986 62.300 0.312 0.000 1.036 427 V CB -0.525 31.316 31.823 0.031 0.000 0.654 427 V HN 0.343 nan 8.190 nan 0.000 0.451 428 L N -0.085 121.270 121.223 0.221 0.000 2.042 428 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 428 L C 2.193 179.016 176.870 -0.078 0.000 1.076 428 L CA 1.804 56.712 54.840 0.114 0.000 0.749 428 L CB -0.728 41.330 42.059 -0.003 0.000 0.893 428 L HN 0.213 nan 8.230 nan 0.000 0.432 429 L N -2.170 118.891 121.223 -0.269 0.000 2.042 429 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 429 L C 2.438 179.291 176.870 -0.028 0.000 1.076 429 L CA 1.890 56.574 54.840 -0.260 0.000 0.749 429 L CB -0.786 41.097 42.059 -0.293 0.000 0.893 429 L HN 0.484 nan 8.230 nan 0.000 0.432 430 W N 1.314 122.577 121.300 -0.060 0.000 2.358 430 W HA -0.192 4.468 4.660 -0.000 0.000 0.303 430 W C 2.461 178.971 176.519 -0.015 0.000 1.208 430 W CA 1.611 58.962 57.345 0.011 0.000 1.274 430 W CB 0.059 29.584 29.460 0.109 0.000 1.138 430 W HN 0.094 nan 8.180 nan 0.000 0.515 431 E N 0.119 120.511 120.200 0.319 0.000 2.085 431 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 431 E C 2.054 178.626 176.600 -0.047 0.000 0.994 431 E CA 1.909 58.431 56.400 0.203 0.000 0.801 431 E CB -0.522 29.358 29.700 0.299 0.000 0.743 431 E HN 0.385 nan 8.360 nan 0.000 0.453 432 I N 1.139 121.647 120.570 -0.103 0.000 2.142 432 I HA -0.276 3.893 4.170 -0.000 0.000 0.240 432 I C 2.576 178.462 176.117 -0.385 0.000 1.078 432 I CA 1.076 62.235 61.300 -0.235 0.000 1.343 432 I CB -0.328 37.536 38.000 -0.227 0.000 1.046 432 I HN 0.078 nan 8.210 nan 0.000 0.405 433 A N 0.400 123.028 122.820 -0.320 0.000 1.972 433 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 433 A C 2.237 179.618 177.584 -0.339 0.000 1.169 433 A CA 2.254 54.099 52.037 -0.320 0.000 0.635 433 A CB -1.061 17.783 19.000 -0.259 0.000 0.810 433 A HN 0.545 nan 8.150 nan 0.000 0.446 434 T N -6.305 107.991 114.554 -0.431 0.000 3.144 434 T HA 0.207 4.557 4.350 -0.000 0.000 0.249 434 T C 0.285 174.970 174.700 -0.026 0.000 1.089 434 T CA 0.230 62.131 62.100 -0.331 0.000 0.989 434 T CB -0.722 67.699 68.868 -0.745 0.000 0.992 434 T HN 0.530 nan 8.240 nan 0.000 0.540 435 Y N 1.114 121.326 120.300 -0.146 0.000 3.305 435 Y HA -0.122 4.428 4.550 -0.000 0.000 0.212 435 Y C 1.394 177.276 175.900 -0.030 0.000 1.248 435 Y CA 0.859 58.915 58.100 -0.073 0.000 1.359 435 Y CB -2.082 36.335 38.460 -0.072 0.000 1.407 435 Y HN 0.724 nan 8.280 nan 0.000 0.572 436 G N -1.020 107.812 108.800 0.054 0.000 2.140 436 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.211 436 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.211 436 G C 0.223 175.213 174.900 0.150 0.000 1.013 436 G CA -0.069 45.103 45.100 0.119 0.000 0.705 436 G HN 0.400 nan 8.290 nan 0.000 0.508 437 M N 0.716 120.380 119.600 0.107 0.000 2.198 437 M HA 0.381 4.861 4.480 -0.000 0.000 0.315 437 M C 1.305 177.835 176.300 0.382 0.000 1.134 437 M CA 0.195 55.610 55.300 0.192 0.000 1.171 437 M CB 0.920 33.587 32.600 0.112 0.000 1.413 437 M HN 0.309 nan 8.290 nan 0.000 0.467 438 S N 1.977 117.878 115.700 0.335 0.000 2.528 438 S HA 0.358 4.828 4.470 -0.000 0.000 0.277 438 S C -2.372 172.354 174.600 0.210 0.000 1.297 438 S CA -1.545 56.831 58.200 0.293 0.000 1.052 438 S CB 0.441 63.770 63.200 0.214 0.000 0.917 438 S HN 0.262 nan 8.310 nan 0.000 0.492 439 P HA 0.173 nan 4.420 nan 0.000 0.272 439 P C -0.741 176.327 177.300 -0.386 0.000 1.230 439 P CA 0.003 62.682 63.100 -0.702 0.000 0.788 439 P CB -0.174 31.012 31.700 -0.856 0.000 0.949 440 Y N -1.862 118.114 120.300 -0.540 0.000 3.108 440 Y HA -0.183 4.367 4.550 -0.000 0.000 0.208 440 Y C -1.503 174.321 175.900 -0.126 0.000 1.245 440 Y CA -0.418 57.522 58.100 -0.268 0.000 1.171 440 Y CB -2.413 35.906 38.460 -0.235 0.000 1.331 440 Y HN 0.365 nan 8.280 nan 0.000 0.534 441 P HA 0.150 nan 4.420 nan 0.000 0.264 441 P C 1.210 178.549 177.300 0.065 0.000 1.193 441 P CA 1.722 64.866 63.100 0.074 0.000 0.763 441 P CB 1.103 32.874 31.700 0.118 0.000 0.810 442 G N 2.625 111.457 108.800 0.053 0.000 2.179 442 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 442 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 442 G C 0.096 175.003 174.900 0.012 0.000 0.977 442 G CA -0.188 44.932 45.100 0.034 0.000 0.641 442 G HN 0.517 nan 8.290 nan 0.000 0.533 443 I N 1.507 122.083 120.570 0.010 0.000 2.353 443 I HA 0.248 4.418 4.170 -0.000 0.000 0.293 443 I C 0.253 176.349 176.117 -0.035 0.000 0.992 443 I CA -0.758 60.523 61.300 -0.031 0.000 1.268 443 I CB 1.245 39.216 38.000 -0.049 0.000 1.387 443 I HN 0.067 nan 8.210 nan 0.000 0.478 444 D N 5.877 126.249 120.400 -0.047 0.000 2.425 444 D HA 0.048 4.688 4.640 -0.000 0.000 0.247 444 D C 1.187 177.455 176.300 -0.053 0.000 1.147 444 D CA -0.001 53.977 54.000 -0.037 0.000 0.879 444 D CB 1.260 42.039 40.800 -0.034 0.000 1.179 444 D HN 0.492 nan 8.370 nan 0.000 0.456 445 L N 3.007 124.210 121.223 -0.034 0.000 2.081 445 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 445 L C 2.481 179.324 176.870 -0.045 0.000 1.080 445 L CA 1.430 56.247 54.840 -0.039 0.000 0.754 445 L CB -0.612 41.446 42.059 -0.002 0.000 0.893 445 L HN 0.459 nan 8.230 nan 0.000 0.433 446 S N -1.527 114.152 115.700 -0.035 0.000 2.555 446 S HA -0.177 4.292 4.470 -0.000 0.000 0.230 446 S C 1.716 176.298 174.600 -0.030 0.000 0.978 446 S CA 0.680 58.862 58.200 -0.030 0.000 0.934 446 S CB 0.018 63.202 63.200 -0.028 0.000 0.766 446 S HN 0.362 nan 8.310 nan 0.000 0.533 447 Q N 0.386 120.155 119.800 -0.052 0.000 2.281 447 Q HA 0.371 4.711 4.340 -0.000 0.000 0.215 447 Q C 1.558 177.504 176.000 -0.090 0.000 0.867 447 Q CA 0.115 55.882 55.803 -0.060 0.000 0.940 447 Q CB -0.037 28.652 28.738 -0.082 0.000 1.111 447 Q HN 0.375 nan 8.270 nan 0.000 0.513 448 V N 0.326 120.165 119.914 -0.125 0.000 2.295 448 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 448 V C 1.737 177.759 176.094 -0.119 0.000 1.049 448 V CA 2.109 64.273 62.300 -0.226 0.000 1.024 448 V CB -0.681 30.934 31.823 -0.348 0.000 0.648 448 V HN 0.499 nan 8.190 nan 0.000 0.447 449 Y N 1.357 121.587 120.300 -0.118 0.000 2.128 449 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 449 Y C 2.635 178.538 175.900 0.006 0.000 1.154 449 Y CA 2.460 60.532 58.100 -0.046 0.000 1.149 449 Y CB -0.175 38.256 38.460 -0.050 0.000 0.976 449 Y HN 0.373 nan 8.280 nan 0.000 0.505 450 E N 0.249 120.506 120.200 0.095 0.000 2.077 450 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 450 E C 2.030 178.582 176.600 -0.080 0.000 0.989 450 E CA 1.836 58.250 56.400 0.023 0.000 0.800 450 E CB -0.614 29.107 29.700 0.036 0.000 0.746 450 E HN 0.603 nan 8.360 nan 0.000 0.452 451 L N -0.029 121.143 121.223 -0.086 0.000 2.012 451 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 451 L C 2.584 179.461 176.870 0.012 0.000 1.073 451 L CA 1.239 56.037 54.840 -0.071 0.000 0.748 451 L CB -0.492 41.462 42.059 -0.177 0.000 0.891 451 L HN 0.228 nan 8.230 nan 0.000 0.431 452 L N -0.694 120.524 121.223 -0.009 0.000 2.083 452 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 452 L C 2.639 179.474 176.870 -0.058 0.000 1.083 452 L CA 1.226 56.118 54.840 0.088 0.000 0.752 452 L CB -0.620 41.530 42.059 0.152 0.000 0.899 452 L HN 0.338 nan 8.230 nan 0.000 0.433 453 E N 0.589 120.597 120.200 -0.320 0.000 2.204 453 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 453 E C 1.149 177.459 176.600 -0.484 0.000 0.990 453 E CA 0.867 56.837 56.400 -0.717 0.000 0.821 453 E CB 0.276 29.672 29.700 -0.507 0.000 0.750 453 E HN 0.286 nan 8.360 nan 0.000 0.477 454 K N 0.898 121.159 120.400 -0.232 0.000 2.520 454 K HA 0.017 4.336 4.320 -0.000 0.000 0.205 454 K C -0.310 176.252 176.600 -0.062 0.000 1.035 454 K CA 0.105 56.311 56.287 -0.136 0.000 1.188 454 K CB 0.417 32.872 32.500 -0.074 0.000 0.894 454 K HN 0.091 nan 8.250 nan 0.000 0.497 455 D N -0.577 119.782 120.400 -0.068 0.000 3.077 455 D HA -0.242 4.398 4.640 -0.000 0.000 0.212 455 D C -0.159 176.190 176.300 0.082 0.000 1.125 455 D CA 0.733 54.737 54.000 0.007 0.000 0.970 455 D CB -1.791 38.999 40.800 -0.017 0.000 1.110 455 D HN 0.403 nan 8.370 nan 0.000 0.419 456 Y N 1.714 122.015 120.300 0.000 0.000 2.511 456 Y HA 0.266 4.816 4.550 -0.000 0.000 0.332 456 Y C 0.595 176.525 175.900 0.050 0.000 1.177 456 Y CA 0.436 58.550 58.100 0.025 0.000 1.422 456 Y CB 0.482 38.948 38.460 0.010 0.000 1.271 456 Y HN -0.162 nan 8.280 nan 0.000 0.550 457 R N 5.868 125.982 120.500 -0.643 0.000 2.740 457 R HA 0.329 4.669 4.340 -0.000 0.000 0.273 457 R C -0.830 175.034 176.300 -0.727 0.000 0.998 457 R CA -1.161 54.654 56.100 -0.476 0.000 0.900 457 R CB 1.734 31.991 30.300 -0.070 0.000 1.223 457 R HN 0.864 nan 8.270 nan 0.000 0.466 458 M N 2.223 121.471 119.600 -0.586 0.000 2.250 458 M HA -0.018 4.462 4.480 -0.000 0.000 0.337 458 M C 1.116 177.450 176.300 0.057 0.000 1.161 458 M CA 0.843 55.915 55.300 -0.381 0.000 1.088 458 M CB 0.207 32.397 32.600 -0.683 0.000 1.639 458 M HN 0.450 nan 8.290 nan 0.000 0.447 459 E N 3.259 123.498 120.200 0.065 0.000 2.342 459 E HA 0.225 4.575 4.350 -0.000 0.000 0.257 459 E C -0.362 176.222 176.600 -0.027 0.000 1.150 459 E CA -0.893 55.540 56.400 0.054 0.000 0.926 459 E CB 0.730 30.429 29.700 -0.003 0.000 1.074 459 E HN 0.584 nan 8.360 nan 0.000 0.449 460 R N 1.645 121.768 120.500 -0.629 0.000 2.458 460 R HA 0.121 4.461 4.340 -0.000 0.000 0.303 460 R C -2.060 174.067 176.300 -0.288 0.000 1.013 460 R CA -1.181 54.387 56.100 -0.887 0.000 1.026 460 R CB 0.057 29.650 30.300 -1.179 0.000 0.948 460 R HN 0.403 nan 8.270 nan 0.000 0.417 461 P HA 0.090 nan 4.420 nan 0.000 0.272 461 P C -0.837 176.374 177.300 -0.148 0.000 1.223 461 P CA 0.072 63.063 63.100 -0.181 0.000 0.784 461 P CB 0.533 32.017 31.700 -0.361 0.000 0.923 462 E N 0.777 120.911 120.200 -0.110 0.000 2.480 462 E HA 0.349 4.699 4.350 -0.000 0.000 0.258 462 E C 1.379 177.942 176.600 -0.063 0.000 0.984 462 E CA 0.249 56.603 56.400 -0.076 0.000 0.930 462 E CB -1.167 28.500 29.700 -0.055 0.000 0.936 462 E HN 0.886 nan 8.360 nan 0.000 0.466 463 G N 0.717 109.488 108.800 -0.049 0.000 2.253 463 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 463 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 463 G C 0.999 175.884 174.900 -0.025 0.000 0.998 463 G CA 0.445 45.531 45.100 -0.024 0.000 0.621 463 G HN 1.620 nan 8.290 nan 0.000 0.524 464 C N 3.828 123.097 119.300 -0.052 0.000 2.651 464 C HA 0.560 5.020 4.460 -0.000 0.000 0.410 464 C C -1.100 173.882 174.990 -0.013 0.000 1.372 464 C CA -1.467 57.529 59.018 -0.036 0.000 1.707 464 C CB -0.137 27.568 27.740 -0.059 0.000 2.501 464 C HN 0.414 nan 8.230 nan 0.000 0.598 465 P HA 0.062 nan 4.420 nan 0.000 0.266 465 P C 0.790 178.108 177.300 0.031 0.000 1.195 465 P CA 0.481 63.589 63.100 0.013 0.000 0.768 465 P CB 0.435 32.144 31.700 0.015 0.000 0.838 466 E N 2.799 123.014 120.200 0.025 0.000 2.118 466 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 466 E C 1.429 178.056 176.600 0.044 0.000 0.992 466 E CA 1.791 58.225 56.400 0.056 0.000 0.804 466 E CB -0.601 29.118 29.700 0.032 0.000 0.741 466 E HN 0.464 nan 8.360 nan 0.000 0.458 467 K N -0.514 119.881 120.400 -0.009 0.000 2.148 467 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 467 K C 2.226 178.767 176.600 -0.099 0.000 1.050 467 K CA 1.238 57.487 56.287 -0.064 0.000 0.942 467 K CB -0.140 32.307 32.500 -0.090 0.000 0.724 467 K HN 0.186 nan 8.250 nan 0.000 0.446 468 V N 0.337 120.220 119.914 -0.051 0.000 2.358 468 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 468 V C 1.942 178.042 176.094 0.011 0.000 1.047 468 V CA 1.497 63.785 62.300 -0.020 0.000 1.035 468 V CB -0.495 31.378 31.823 0.082 0.000 0.658 468 V HN 0.261 nan 8.190 nan 0.000 0.452 469 Y N 1.347 121.599 120.300 -0.080 0.000 2.224 469 Y HA -0.221 4.328 4.550 -0.000 0.000 0.289 469 Y C 2.483 178.300 175.900 -0.138 0.000 1.146 469 Y CA 1.881 59.922 58.100 -0.099 0.000 1.182 469 Y CB -0.228 38.201 38.460 -0.052 0.000 0.983 469 Y HN 0.391 nan 8.280 nan 0.000 0.524 470 E N -0.081 120.016 120.200 -0.171 0.000 2.058 470 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 470 E C 2.205 178.635 176.600 -0.283 0.000 0.997 470 E CA 1.696 57.957 56.400 -0.231 0.000 0.801 470 E CB -0.387 29.239 29.700 -0.123 0.000 0.746 470 E HN 0.468 nan 8.360 nan 0.000 0.450 471 L N 0.268 121.351 121.223 -0.233 0.000 2.046 471 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 471 L C 2.646 179.322 176.870 -0.322 0.000 1.077 471 L CA 0.904 55.620 54.840 -0.207 0.000 0.747 471 L CB -0.269 41.717 42.059 -0.122 0.000 0.896 471 L HN 0.229 nan 8.230 nan 0.000 0.432 472 M N -0.898 118.427 119.600 -0.458 0.000 2.080 472 M HA -0.220 4.260 4.480 -0.000 0.000 0.260 472 M C 2.517 178.062 176.300 -1.258 0.000 1.068 472 M CA 1.690 56.459 55.300 -0.884 0.000 1.109 472 M CB -0.149 31.947 32.600 -0.840 0.000 1.342 472 M HN 0.135 nan 8.290 nan 0.000 0.405 473 R N -0.218 119.728 120.500 -0.922 0.000 2.092 473 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 473 R C 2.117 178.193 176.300 -0.374 0.000 1.119 473 R CA 1.481 57.213 56.100 -0.613 0.000 0.970 473 R CB -1.069 28.923 30.300 -0.513 0.000 0.864 473 R HN 0.459 nan 8.270 nan 0.000 0.440 474 A N 0.506 123.120 122.820 -0.343 0.000 1.902 474 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 474 A C 2.542 180.009 177.584 -0.195 0.000 1.181 474 A CA 1.537 53.453 52.037 -0.202 0.000 0.623 474 A CB -0.860 18.040 19.000 -0.167 0.000 0.818 474 A HN 0.398 nan 8.150 nan 0.000 0.443 475 C N -2.219 116.884 119.300 -0.328 0.000 2.419 475 C HA -0.107 4.353 4.460 -0.000 0.000 0.281 475 C C 1.453 176.306 174.990 -0.228 0.000 1.336 475 C CA 0.002 58.850 59.018 -0.284 0.000 1.770 475 C CB -1.440 26.071 27.740 -0.381 0.000 1.929 475 C HN 0.808 nan 8.230 nan 0.000 0.509 476 W N 0.722 121.766 121.300 -0.426 0.000 3.151 476 W HA 0.303 4.963 4.660 0.000 0.000 0.424 476 W C 0.517 176.952 176.519 -0.139 0.000 1.012 476 W CA -0.668 56.205 57.345 -0.786 0.000 2.018 476 W CB -1.168 27.715 29.460 -0.962 0.000 1.087 476 W HN 0.383 nan 8.180 nan 0.000 0.740 477 Q N 0.299 120.223 119.800 0.207 0.000 2.330 477 Q HA -0.122 4.217 4.340 -0.000 0.000 0.279 477 Q C 1.459 177.735 176.000 0.461 0.000 1.024 477 Q CA 0.270 56.237 55.803 0.274 0.000 0.900 477 Q CB 1.089 29.922 28.738 0.159 0.000 1.221 477 Q HN 0.385 nan 8.270 nan 0.000 0.396 478 W N 3.957 125.408 121.300 0.251 0.000 2.358 478 W HA -0.147 4.513 4.660 -0.000 0.000 0.303 478 W C 0.394 177.004 176.519 0.150 0.000 1.208 478 W CA 0.798 58.276 57.345 0.222 0.000 1.274 478 W CB 0.300 29.830 29.460 0.117 0.000 1.138 478 W HN 0.566 nan 8.180 nan 0.000 0.515 479 N N 1.510 120.347 118.700 0.229 0.000 2.411 479 N HA 0.054 4.794 4.740 -0.000 0.000 0.259 479 N C -1.670 173.877 175.510 0.060 0.000 1.103 479 N CA -1.685 51.423 53.050 0.097 0.000 0.954 479 N CB 1.240 39.814 38.487 0.146 0.000 1.085 479 N HN -0.137 nan 8.380 nan 0.000 0.485 480 P HA -0.158 nan 4.420 nan 0.000 0.216 480 P C 1.068 178.383 177.300 0.026 0.000 1.150 480 P CA 1.284 64.394 63.100 0.018 0.000 0.837 480 P CB 0.023 31.709 31.700 -0.022 0.000 0.786 481 S N -1.494 114.219 115.700 0.022 0.000 2.515 481 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 481 S C 1.472 176.085 174.600 0.021 0.000 0.987 481 S CA 0.898 59.109 58.200 0.018 0.000 0.936 481 S CB -0.914 62.296 63.200 0.017 0.000 0.766 481 S HN 0.027 nan 8.310 nan 0.000 0.528 482 D N 1.341 121.764 120.400 0.039 0.000 2.333 482 D HA 0.132 4.772 4.640 -0.000 0.000 0.208 482 D C 0.664 176.976 176.300 0.020 0.000 0.984 482 D CA 0.234 54.257 54.000 0.038 0.000 0.873 482 D CB -0.006 40.834 40.800 0.067 0.000 0.935 482 D HN 0.501 nan 8.370 nan 0.000 0.521 483 R N 1.726 122.238 120.500 0.021 0.000 2.643 483 R HA 0.195 4.535 4.340 -0.000 0.000 0.270 483 R C -2.093 174.171 176.300 -0.060 0.000 1.061 483 R CA -1.094 54.998 56.100 -0.014 0.000 1.107 483 R CB 0.028 30.332 30.300 0.007 0.000 0.999 483 R HN 0.041 nan 8.270 nan 0.000 0.460 484 P HA -0.005 nan 4.420 nan 0.000 0.272 484 P C -0.558 176.639 177.300 -0.172 0.000 1.240 484 P CA -0.352 62.682 63.100 -0.109 0.000 0.791 484 P CB 0.734 32.370 31.700 -0.107 0.000 0.978 485 S N -0.309 115.312 115.700 -0.131 0.000 2.669 485 S HA 0.279 4.749 4.470 -0.000 0.000 0.270 485 S C 1.050 175.537 174.600 -0.188 0.000 1.225 485 S CA -0.417 57.694 58.200 -0.147 0.000 0.991 485 S CB -0.024 63.155 63.200 -0.035 0.000 0.987 485 S HN 0.303 nan 8.310 nan 0.000 0.552 486 F N 0.505 120.425 119.950 -0.050 0.000 2.234 486 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 486 F C 2.771 178.555 175.800 -0.026 0.000 1.087 486 F CA 1.003 58.944 58.000 -0.100 0.000 1.340 486 F CB -0.584 38.333 39.000 -0.139 0.000 1.031 486 F HN 0.772 nan 8.300 nan 0.000 0.500 487 A N 0.265 123.182 122.820 0.163 0.000 1.883 487 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 487 A C 2.041 179.707 177.584 0.136 0.000 1.186 487 A CA 2.014 54.136 52.037 0.141 0.000 0.624 487 A CB -0.740 18.315 19.000 0.092 0.000 0.822 487 A HN 0.423 nan 8.150 nan 0.000 0.444 488 E N -0.481 119.761 120.200 0.070 0.000 2.072 488 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 488 E C 1.897 178.530 176.600 0.054 0.000 0.985 488 E CA 1.119 57.544 56.400 0.041 0.000 0.801 488 E CB -0.269 29.428 29.700 -0.005 0.000 0.750 488 E HN 0.701 nan 8.360 nan 0.000 0.452 489 I N 0.540 121.150 120.570 0.066 0.000 2.179 489 I HA -0.293 3.876 4.170 -0.000 0.000 0.242 489 I C 2.599 178.866 176.117 0.251 0.000 1.088 489 I CA 1.556 62.938 61.300 0.137 0.000 1.357 489 I CB -0.284 37.752 38.000 0.058 0.000 1.051 489 I HN 0.182 nan 8.210 nan 0.000 0.409 490 H N 0.570 119.728 119.070 0.146 0.000 2.353 490 H HA -0.238 4.318 4.556 -0.000 0.000 0.300 490 H C 2.174 177.599 175.328 0.162 0.000 1.090 490 H CA 1.947 58.089 56.048 0.157 0.000 1.327 490 H CB -0.008 29.808 29.762 0.089 0.000 1.383 490 H HN 0.186 nan 8.280 nan 0.000 0.508 491 Q N 0.578 120.383 119.800 0.009 0.000 2.084 491 Q HA -0.049 4.290 4.340 -0.000 0.000 0.202 491 Q C 2.402 178.361 176.000 -0.069 0.000 0.978 491 Q CA 1.845 57.618 55.803 -0.049 0.000 0.844 491 Q CB -0.735 28.034 28.738 0.051 0.000 0.898 491 Q HN 0.585 nan 8.270 nan 0.000 0.426 492 A N -0.630 122.159 122.820 -0.052 0.000 1.877 492 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 492 A C 1.978 179.457 177.584 -0.175 0.000 1.186 492 A CA 1.523 53.479 52.037 -0.135 0.000 0.620 492 A CB -1.012 17.866 19.000 -0.204 0.000 0.822 492 A HN 0.482 nan 8.150 nan 0.000 0.443 493 F N -0.310 119.621 119.950 -0.033 0.000 2.146 493 F HA -0.096 4.430 4.527 -0.000 0.000 0.298 493 F C 2.405 178.212 175.800 0.011 0.000 1.096 493 F CA 1.651 59.655 58.000 0.006 0.000 1.275 493 F CB -0.137 38.886 39.000 0.037 0.000 1.008 493 F HN 0.387 nan 8.300 nan 0.000 0.480 494 E N -0.150 120.072 120.200 0.037 0.000 2.085 494 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 494 E C 1.991 178.659 176.600 0.113 0.000 0.994 494 E CA 1.888 58.319 56.400 0.052 0.000 0.801 494 E CB -0.106 29.487 29.700 -0.178 0.000 0.743 494 E HN 0.263 nan 8.360 nan 0.000 0.453 495 T N 0.886 115.457 114.554 0.028 0.000 2.708 495 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 495 T C 1.881 176.594 174.700 0.023 0.000 1.037 495 T CA 1.642 63.749 62.100 0.012 0.000 1.146 495 T CB -0.165 68.689 68.868 -0.023 0.000 0.865 495 T HN 0.218 nan 8.240 nan 0.000 0.435 496 M N 0.088 119.704 119.600 0.027 0.000 2.080 496 M HA -0.058 4.422 4.480 -0.000 0.000 0.260 496 M C 2.145 178.522 176.300 0.128 0.000 1.068 496 M CA 1.684 57.010 55.300 0.043 0.000 1.109 496 M CB -0.524 32.077 32.600 0.001 0.000 1.342 496 M HN 0.237 nan 8.290 nan 0.000 0.405 497 F N 1.526 121.514 119.950 0.063 0.000 2.102 497 F HA -0.238 4.288 4.527 -0.000 0.000 0.298 497 F C 2.307 178.130 175.800 0.038 0.000 1.105 497 F CA 1.787 59.835 58.000 0.081 0.000 1.239 497 F CB -0.646 38.434 39.000 0.133 0.000 0.991 497 F HN 0.163 nan 8.300 nan 0.000 0.474 498 Q N -0.182 119.523 119.800 -0.159 0.000 2.170 498 Q HA -0.191 4.148 4.340 -0.000 0.000 0.203 498 Q C 1.853 177.728 176.000 -0.209 0.000 0.976 498 Q CA 1.804 57.440 55.803 -0.278 0.000 0.858 498 Q CB -0.280 28.399 28.738 -0.099 0.000 0.907 498 Q HN 0.585 nan 8.270 nan 0.000 0.433 499 E N -0.153 119.978 120.200 -0.115 0.000 2.478 499 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 499 E C 0.059 176.612 176.600 -0.079 0.000 1.045 499 E CA -0.178 56.173 56.400 -0.081 0.000 0.868 499 E CB 0.569 30.242 29.700 -0.045 0.000 0.885 499 E HN 0.065 nan 8.360 nan 0.000 0.505 500 S N 0.000 115.640 115.700 -0.100 0.000 2.498 500 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 500 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 500 S CB 0.000 63.204 63.200 0.007 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517