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 2og8_1_A DATA FIRST_RESID 237 DATA SEQUENCE EWEVPRETLK LVERLGAGQF GEVWMGYYNG HTKVAVKSLK QGSMSPDAFL DATA SEQUENCE AEANLMKQLQ HQRLVRLYAV VTQEPIYIIT EYMENGSLVD FLKTPSGIKL DATA SEQUENCE TINKLLDMAA QIAEGMAFIE ERNYIHRDLR AANILVSDTL SCKIADFGLX DATA SEQUENCE XXXXXXXXXX XXXXXXPIKW TAPEAINYGT FTIKSDVWSF GILLTEIVTH DATA SEQUENCE GRIPYPGMTN PEVIQNLERG YRMVRPDNCP EELYQLMRLC WKERPEDRPT DATA SEQUENCE FDYLRSVLED FFT 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 237 E HA 0.000 nan 4.350 nan 0.000 0.291 237 E C 0.000 176.459 176.600 -0.235 0.000 1.382 237 E CA 0.000 56.313 56.400 -0.145 0.000 0.976 237 E CB 0.000 29.536 29.700 -0.273 0.000 0.812 238 W N 2.052 123.357 121.300 0.008 0.000 2.942 238 W HA 0.336 4.996 4.660 0.001 0.000 0.263 238 W C 0.833 177.360 176.519 0.013 0.000 1.296 238 W CA -0.095 57.255 57.345 0.007 0.000 1.504 238 W CB 0.555 30.023 29.460 0.013 0.000 1.096 238 W HN 0.031 nan 8.180 nan 0.000 0.639 239 E N 1.514 121.836 120.200 0.202 0.000 2.384 239 E HA 0.271 4.622 4.350 0.001 0.000 0.266 239 E C -0.386 176.277 176.600 0.104 0.000 1.012 239 E CA -0.024 56.459 56.400 0.138 0.000 0.901 239 E CB 0.722 30.481 29.700 0.099 0.000 0.967 239 E HN -0.058 nan 8.360 nan 0.000 0.435 240 V N 1.678 121.659 119.914 0.112 0.000 2.971 240 V HA 0.665 4.785 4.120 0.001 0.000 0.309 240 V C -2.622 173.537 176.094 0.109 0.000 1.130 240 V CA -2.571 59.807 62.300 0.130 0.000 0.964 240 V CB 1.660 33.604 31.823 0.201 0.000 1.029 240 V HN 0.605 nan 8.190 nan 0.000 0.427 241 P HA 0.285 nan 4.420 nan 0.000 0.268 241 P C 0.580 177.917 177.300 0.063 0.000 1.204 241 P CA -0.068 63.064 63.100 0.054 0.000 0.768 241 P CB 0.580 32.304 31.700 0.040 0.000 0.842 242 R N 3.129 123.639 120.500 0.017 0.000 2.159 242 R HA -0.169 4.171 4.340 0.001 0.000 0.237 242 R C 1.377 177.710 176.300 0.056 0.000 1.131 242 R CA 1.310 57.422 56.100 0.021 0.000 0.982 242 R CB -0.028 30.227 30.300 -0.074 0.000 0.868 242 R HN 0.482 nan 8.270 nan 0.000 0.453 243 E N -0.136 120.079 120.200 0.025 0.000 2.333 243 E HA -0.137 4.213 4.350 0.001 0.000 0.198 243 E C 1.501 178.100 176.600 -0.002 0.000 1.007 243 E CA 1.547 57.952 56.400 0.008 0.000 0.845 243 E CB -0.581 29.115 29.700 -0.007 0.000 0.766 243 E HN 0.472 nan 8.360 nan 0.000 0.507 244 T N -1.254 113.311 114.554 0.017 0.000 3.160 244 T HA 0.175 4.526 4.350 0.001 0.000 0.257 244 T C 0.929 175.621 174.700 -0.014 0.000 1.147 244 T CA 0.085 62.149 62.100 -0.060 0.000 1.064 244 T CB -0.243 68.607 68.868 -0.031 0.000 0.949 244 T HN -0.006 nan 8.240 nan 0.000 0.526 245 L N 0.448 121.717 121.223 0.077 0.000 2.342 245 L HA 0.646 4.986 4.340 0.001 0.000 0.271 245 L C -0.325 176.576 176.870 0.052 0.000 1.008 245 L CA -1.166 53.737 54.840 0.105 0.000 0.818 245 L CB 2.238 44.411 42.059 0.189 0.000 1.296 245 L HN -0.054 nan 8.230 nan 0.000 0.427 246 K N 3.081 123.509 120.400 0.048 0.000 2.578 246 K HA 0.499 4.820 4.320 0.001 0.000 0.250 246 K C -1.574 175.031 176.600 0.009 0.000 0.955 246 K CA -0.522 55.777 56.287 0.020 0.000 0.825 246 K CB 1.352 33.877 32.500 0.043 0.000 1.151 246 K HN 0.553 nan 8.250 nan 0.000 0.432 247 L N 5.096 126.257 121.223 -0.103 0.000 2.319 247 L HA 0.215 4.555 4.340 0.001 0.000 0.280 247 L C 0.928 177.804 176.870 0.011 0.000 1.099 247 L CA -0.554 54.201 54.840 -0.142 0.000 0.828 247 L CB 1.324 43.034 42.059 -0.581 0.000 1.150 247 L HN 0.531 nan 8.230 nan 0.000 0.442 248 V N 1.389 121.381 119.914 0.130 0.000 2.690 248 V HA 0.116 4.236 4.120 0.001 0.000 0.240 248 V C 0.554 176.781 176.094 0.223 0.000 1.078 248 V CA 0.607 63.004 62.300 0.162 0.000 1.102 248 V CB 0.214 32.135 31.823 0.164 0.000 0.800 248 V HN 0.815 nan 8.190 nan 0.000 0.479 249 E N 0.571 120.924 120.200 0.255 0.000 2.290 249 E HA 0.368 4.719 4.350 0.001 0.000 0.274 249 E C -0.824 175.833 176.600 0.095 0.000 0.889 249 E CA -0.733 55.772 56.400 0.174 0.000 0.760 249 E CB 2.129 31.860 29.700 0.051 0.000 1.206 249 E HN 0.220 nan 8.360 nan 0.000 0.419 250 R N 5.175 125.503 120.500 -0.287 0.000 2.216 250 R HA 0.203 4.544 4.340 0.001 0.000 0.332 250 R C 0.762 176.777 176.300 -0.474 0.000 1.056 250 R CA -0.011 55.536 56.100 -0.921 0.000 0.901 250 R CB 0.391 29.717 30.300 -1.624 0.000 1.039 250 R HN 0.650 nan 8.270 nan 0.000 0.456 251 L N 2.889 123.899 121.223 -0.357 0.000 2.109 251 L HA 0.198 4.538 4.340 0.001 0.000 0.207 251 L C 1.234 177.961 176.870 -0.238 0.000 1.086 251 L CA 0.970 55.677 54.840 -0.221 0.000 0.760 251 L CB -0.074 41.892 42.059 -0.155 0.000 0.910 251 L HN 0.808 nan 8.230 nan 0.000 0.437 252 G N -1.454 107.170 108.800 -0.293 0.000 2.608 252 G HA2 0.708 4.668 3.960 0.001 0.000 0.291 252 G HA3 0.708 4.668 3.960 0.001 0.000 0.291 252 G C -2.142 172.619 174.900 -0.230 0.000 1.425 252 G CA 0.128 45.096 45.100 -0.220 0.000 0.787 252 G HN 0.089 nan 8.290 nan 0.000 0.484 253 A N -1.252 121.481 122.820 -0.146 0.000 2.574 253 A HA 1.027 5.347 4.320 0.001 0.000 0.297 253 A C -0.057 177.494 177.584 -0.055 0.000 1.062 253 A CA 0.277 52.253 52.037 -0.102 0.000 0.686 253 A CB 1.703 20.632 19.000 -0.118 0.000 1.285 253 A HN 2.353 nan 8.150 nan 0.000 0.403 254 G N -0.542 108.243 108.800 -0.025 0.000 2.619 254 G HA2 0.466 4.427 3.960 0.001 0.000 0.305 254 G HA3 0.466 4.427 3.960 0.001 0.000 0.305 254 G C 0.350 175.215 174.900 -0.058 0.000 1.330 254 G CA 0.467 45.545 45.100 -0.037 0.000 0.789 254 G HN 0.960 nan 8.290 nan 0.000 0.487 255 Q N -0.853 118.856 119.800 -0.151 0.000 2.062 255 Q HA -0.117 4.223 4.340 0.001 0.000 0.209 255 Q C 1.372 177.206 176.000 -0.276 0.000 0.996 255 Q CA 2.560 58.175 55.803 -0.313 0.000 0.859 255 Q CB -0.338 28.040 28.738 -0.600 0.000 0.920 255 Q HN 0.377 nan 8.270 nan 0.000 0.415 256 F N -0.581 119.400 119.950 0.051 0.000 2.660 256 F HA 0.498 5.026 4.527 0.001 0.000 0.302 256 F C 0.980 176.815 175.800 0.058 0.000 1.103 256 F CA 0.483 58.520 58.000 0.061 0.000 1.340 256 F CB 0.625 39.688 39.000 0.105 0.000 1.048 256 F HN 0.280 nan 8.300 nan 0.000 0.551 257 G N -0.319 108.594 108.800 0.189 0.000 2.320 257 G HA2 0.169 4.129 3.960 0.001 0.000 0.274 257 G HA3 0.169 4.129 3.960 0.001 0.000 0.274 257 G C -1.324 173.660 174.900 0.140 0.000 1.324 257 G CA -1.017 44.176 45.100 0.156 0.000 0.957 257 G HN 0.040 nan 8.290 nan 0.000 0.481 258 E N -1.678 118.629 120.200 0.179 0.000 2.392 258 E HA 0.638 4.988 4.350 0.001 0.000 0.269 258 E C -1.254 175.427 176.600 0.134 0.000 0.924 258 E CA -0.965 55.502 56.400 0.111 0.000 0.784 258 E CB 3.059 32.859 29.700 0.167 0.000 1.292 258 E HN 0.405 nan 8.360 nan 0.000 0.447 259 V N 1.491 121.360 119.914 -0.074 0.000 2.487 259 V HA 0.444 4.564 4.120 0.001 0.000 0.298 259 V C -1.325 174.672 176.094 -0.160 0.000 1.028 259 V CA -0.731 61.557 62.300 -0.021 0.000 0.860 259 V CB 0.596 32.369 31.823 -0.083 0.000 0.991 259 V HN 0.576 nan 8.190 nan 0.000 0.427 260 W N 3.908 125.168 121.300 -0.066 0.000 2.864 260 W HA 0.709 5.370 4.660 0.001 0.000 0.343 260 W C -0.158 176.315 176.519 -0.076 0.000 1.109 260 W CA -0.869 56.431 57.345 -0.075 0.000 1.192 260 W CB 1.678 31.076 29.460 -0.102 0.000 1.426 260 W HN 0.323 nan 8.180 nan 0.000 0.529 261 M N 2.527 122.218 119.600 0.151 0.000 2.264 261 M HA 0.718 5.198 4.480 0.001 0.000 0.352 261 M C -0.235 176.016 176.300 -0.080 0.000 1.173 261 M CA 0.351 55.614 55.300 -0.061 0.000 1.075 261 M CB 0.674 33.146 32.600 -0.214 0.000 1.621 261 M HN 0.703 nan 8.290 nan 0.000 0.457 262 G N 3.505 112.171 108.800 -0.223 0.000 2.846 262 G HA2 0.636 4.596 3.960 0.001 0.000 0.299 262 G HA3 0.636 4.596 3.960 0.001 0.000 0.299 262 G C -2.336 172.305 174.900 -0.431 0.000 1.242 262 G CA -0.373 44.620 45.100 -0.179 0.000 0.800 262 G HN 0.606 nan 8.290 nan 0.000 0.538 263 Y N -1.103 119.192 120.300 -0.009 0.000 2.504 263 Y HA 0.513 5.064 4.550 0.001 0.000 0.344 263 Y C -1.351 174.562 175.900 0.021 0.000 1.023 263 Y CA -0.730 57.366 58.100 -0.006 0.000 1.020 263 Y CB 2.590 41.020 38.460 -0.050 0.000 1.282 263 Y HN 0.639 nan 8.280 nan 0.000 0.454 264 Y N 3.775 124.082 120.300 0.011 0.000 2.369 264 Y HA 0.344 4.895 4.550 0.001 0.000 0.337 264 Y C 0.313 176.040 175.900 -0.288 0.000 0.961 264 Y CA -0.937 57.112 58.100 -0.084 0.000 1.186 264 Y CB 0.511 38.926 38.460 -0.075 0.000 1.139 264 Y HN 0.878 nan 8.280 nan 0.000 0.494 265 N N 4.269 122.542 118.700 -0.712 0.000 2.747 265 N HA -0.238 4.502 4.740 0.001 0.000 0.249 265 N C 0.943 176.214 175.510 -0.399 0.000 1.107 265 N CA 0.528 53.188 53.050 -0.650 0.000 0.707 265 N CB -0.937 37.023 38.487 -0.878 0.000 1.054 265 N HN 1.252 nan 8.380 nan 0.000 0.555 266 G N 0.079 108.736 108.800 -0.238 0.000 2.216 266 G HA2 -0.384 3.577 3.960 0.001 0.000 0.269 266 G HA3 -0.384 3.577 3.960 0.001 0.000 0.269 266 G C 0.470 175.330 174.900 -0.066 0.000 0.981 266 G CA 1.459 46.467 45.100 -0.153 0.000 0.658 266 G HN 0.913 nan 8.290 nan 0.000 0.539 267 H N -2.408 116.698 119.070 0.060 0.000 3.017 267 H HA 0.249 4.806 4.556 0.001 0.000 0.255 267 H C 0.188 175.637 175.328 0.202 0.000 0.990 267 H CA 0.713 56.818 56.048 0.095 0.000 1.205 267 H CB 0.579 30.369 29.762 0.046 0.000 1.460 267 H HN 0.250 nan 8.280 nan 0.000 0.478 268 T N 2.114 116.746 114.554 0.130 0.000 2.792 268 T HA 0.241 4.591 4.350 0.001 0.000 0.280 268 T C -0.294 174.523 174.700 0.194 0.000 0.990 268 T CA -0.720 61.540 62.100 0.266 0.000 0.960 268 T CB 2.872 71.904 68.868 0.273 0.000 0.939 268 T HN 0.172 nan 8.240 nan 0.000 0.439 269 K N 2.745 123.201 120.400 0.094 0.000 2.298 269 K HA 0.522 4.842 4.320 0.001 0.000 0.280 269 K C -0.269 176.313 176.600 -0.030 0.000 1.032 269 K CA -0.417 55.708 56.287 -0.270 0.000 0.958 269 K CB 0.361 32.701 32.500 -0.267 0.000 0.978 269 K HN 0.532 nan 8.250 nan 0.000 0.472 270 V N -0.578 119.262 119.914 -0.125 0.000 3.188 270 V HA 0.812 4.932 4.120 0.001 0.000 0.305 270 V C -1.224 174.908 176.094 0.064 0.000 1.232 270 V CA -1.188 61.162 62.300 0.085 0.000 1.043 270 V CB 1.552 33.474 31.823 0.164 0.000 1.068 270 V HN 0.818 nan 8.190 nan 0.000 0.439 271 A N 1.585 124.499 122.820 0.156 0.000 2.312 271 A HA 0.940 5.260 4.320 0.001 0.000 0.326 271 A C -0.632 177.012 177.584 0.100 0.000 1.172 271 A CA -0.711 51.419 52.037 0.156 0.000 0.821 271 A CB 1.546 20.637 19.000 0.151 0.000 1.166 271 A HN 1.621 nan 8.150 nan 0.000 0.493 272 V N 1.931 121.905 119.914 0.098 0.000 2.638 272 V HA 0.432 4.553 4.120 0.001 0.000 0.306 272 V C -0.183 175.986 176.094 0.125 0.000 1.052 272 V CA -0.739 61.605 62.300 0.072 0.000 0.885 272 V CB 1.800 33.588 31.823 -0.058 0.000 0.999 272 V HN 0.917 nan 8.190 nan 0.000 0.424 273 K N 3.048 123.542 120.400 0.157 0.000 2.293 273 K HA 0.599 4.919 4.320 0.001 0.000 0.267 273 K C -0.080 176.757 176.600 0.395 0.000 1.010 273 K CA -0.170 56.269 56.287 0.253 0.000 0.875 273 K CB 1.197 33.824 32.500 0.212 0.000 1.106 273 K HN 0.895 nan 8.250 nan 0.000 0.450 274 S N 4.069 119.964 115.700 0.326 0.000 2.472 274 S HA 0.380 4.851 4.470 0.001 0.000 0.303 274 S C -0.552 174.111 174.600 0.104 0.000 1.099 274 S CA -1.077 57.287 58.200 0.275 0.000 1.077 274 S CB 1.269 64.560 63.200 0.153 0.000 1.031 274 S HN 0.548 nan 8.310 nan 0.000 0.487 275 L N 3.195 124.222 121.223 -0.326 0.000 2.331 275 L HA 0.443 4.783 4.340 0.001 0.000 0.278 275 L C 0.095 176.845 176.870 -0.200 0.000 1.106 275 L CA -0.240 54.207 54.840 -0.654 0.000 0.824 275 L CB 0.496 41.699 42.059 -1.427 0.000 1.142 275 L HN 0.830 nan 8.230 nan 0.000 0.443 276 K N 4.688 125.052 120.400 -0.060 0.000 2.316 276 K HA 0.277 4.598 4.320 0.001 0.000 0.289 276 K C -0.503 176.090 176.600 -0.011 0.000 1.070 276 K CA -0.632 55.663 56.287 0.014 0.000 0.928 276 K CB 0.540 33.081 32.500 0.067 0.000 1.039 276 K HN 0.613 nan 8.250 nan 0.000 0.480 277 Q N 2.286 122.075 119.800 -0.018 0.000 2.342 277 Q HA -0.020 4.320 4.340 0.001 0.000 0.330 277 Q C 0.663 176.663 176.000 0.001 0.000 1.117 277 Q CA 1.101 56.889 55.803 -0.025 0.000 1.010 277 Q CB -0.508 28.220 28.738 -0.017 0.000 1.204 277 Q HN 1.023 nan 8.270 nan 0.000 0.400 278 G N 1.420 110.216 108.800 -0.007 0.000 2.366 278 G HA2 -0.329 3.631 3.960 0.001 0.000 0.299 278 G HA3 -0.329 3.631 3.960 0.001 0.000 0.299 278 G C 0.437 175.366 174.900 0.048 0.000 1.020 278 G CA 0.757 45.865 45.100 0.014 0.000 1.026 278 G HN 0.825 nan 8.290 nan 0.000 0.512 279 S N -0.947 114.791 115.700 0.064 0.000 2.613 279 S HA 0.577 5.047 4.470 0.001 0.000 0.235 279 S C 0.766 175.449 174.600 0.138 0.000 1.073 279 S CA 1.358 59.670 58.200 0.188 0.000 0.899 279 S CB 0.006 63.367 63.200 0.268 0.000 0.818 279 S HN 1.603 nan 8.310 nan 0.000 0.484 280 M N 0.887 120.468 119.600 -0.032 0.000 2.523 280 M HA 0.491 4.972 4.480 0.001 0.000 0.287 280 M C -0.648 175.605 176.300 -0.080 0.000 1.160 280 M CA -0.774 54.441 55.300 -0.142 0.000 0.902 280 M CB 1.306 33.636 32.600 -0.449 0.000 1.752 280 M HN 0.038 nan 8.290 nan 0.000 0.504 281 S N 0.681 116.349 115.700 -0.053 0.000 2.559 281 S HA 0.236 4.706 4.470 0.001 0.000 0.282 281 S C -2.196 172.409 174.600 0.008 0.000 1.336 281 S CA -0.345 57.843 58.200 -0.021 0.000 1.037 281 S CB -0.130 63.062 63.200 -0.014 0.000 0.853 281 S HN 0.689 nan 8.310 nan 0.000 0.523 282 P HA -0.042 nan 4.420 nan 0.000 0.217 282 P C 0.509 177.865 177.300 0.093 0.000 1.150 282 P CA 1.311 64.447 63.100 0.060 0.000 0.832 282 P CB -0.089 31.628 31.700 0.029 0.000 0.787 283 D N -0.156 120.271 120.400 0.044 0.000 2.088 283 D HA -0.172 4.469 4.640 0.001 0.000 0.191 283 D C 2.099 178.413 176.300 0.023 0.000 0.992 283 D CA 1.727 55.743 54.000 0.026 0.000 0.831 283 D CB -1.040 39.764 40.800 0.007 0.000 0.973 283 D HN 0.007 nan 8.370 nan 0.000 0.447 284 A N -0.118 122.710 122.820 0.013 0.000 1.978 284 A HA -0.174 4.146 4.320 0.001 0.000 0.220 284 A C 2.016 179.609 177.584 0.014 0.000 1.170 284 A CA 1.109 53.139 52.037 -0.012 0.000 0.636 284 A CB -0.954 18.017 19.000 -0.050 0.000 0.810 284 A HN 0.305 nan 8.150 nan 0.000 0.448 285 F N -0.182 119.712 119.950 -0.094 0.000 2.163 285 F HA -0.017 4.510 4.527 0.001 0.000 0.297 285 F C 1.585 177.354 175.800 -0.052 0.000 1.094 285 F CA 1.197 59.151 58.000 -0.075 0.000 1.290 285 F CB -0.093 38.877 39.000 -0.050 0.000 1.017 285 F HN 0.120 nan 8.300 nan 0.000 0.483 286 L N 0.314 121.561 121.223 0.040 0.000 2.465 286 L HA 0.070 4.411 4.340 0.001 0.000 0.224 286 L C 2.536 179.326 176.870 -0.133 0.000 1.145 286 L CA 1.208 56.009 54.840 -0.065 0.000 0.834 286 L CB -1.543 40.533 42.059 0.029 0.000 0.944 286 L HN 0.211 nan 8.230 nan 0.000 0.451 287 A N -0.700 122.052 122.820 -0.114 0.000 1.978 287 A HA -0.261 4.059 4.320 0.001 0.000 0.220 287 A C 2.360 179.845 177.584 -0.166 0.000 1.170 287 A CA 1.801 53.769 52.037 -0.115 0.000 0.636 287 A CB -0.425 18.524 19.000 -0.085 0.000 0.810 287 A HN 0.502 nan 8.150 nan 0.000 0.448 288 E N -0.266 119.797 120.200 -0.228 0.000 2.047 288 E HA -0.107 4.243 4.350 0.001 0.000 0.191 288 E C 2.200 178.640 176.600 -0.267 0.000 0.987 288 E CA 0.944 57.190 56.400 -0.256 0.000 0.799 288 E CB -0.234 29.262 29.700 -0.339 0.000 0.752 288 E HN 0.567 nan 8.360 nan 0.000 0.449 289 A N 1.367 124.017 122.820 -0.284 0.000 1.902 289 A HA -0.200 4.120 4.320 0.001 0.000 0.217 289 A C 1.905 179.296 177.584 -0.322 0.000 1.181 289 A CA 1.568 53.428 52.037 -0.296 0.000 0.623 289 A CB -0.608 18.240 19.000 -0.253 0.000 0.818 289 A HN 0.259 nan 8.150 nan 0.000 0.443 290 N N -0.289 118.262 118.700 -0.247 0.000 2.289 290 N HA -0.129 4.611 4.740 0.001 0.000 0.184 290 N C 1.517 176.900 175.510 -0.211 0.000 1.016 290 N CA 1.372 54.291 53.050 -0.217 0.000 0.872 290 N CB -0.446 37.958 38.487 -0.137 0.000 0.973 290 N HN 0.454 nan 8.380 nan 0.000 0.433 291 L N 0.587 121.679 121.223 -0.218 0.000 2.109 291 L HA 0.100 4.441 4.340 0.001 0.000 0.207 291 L C 2.031 178.746 176.870 -0.260 0.000 1.086 291 L CA 1.222 55.920 54.840 -0.235 0.000 0.760 291 L CB -0.287 41.615 42.059 -0.263 0.000 0.910 291 L HN 0.047 nan 8.230 nan 0.000 0.437 292 M N -1.127 118.306 119.600 -0.278 0.000 2.319 292 M HA -0.145 4.336 4.480 0.001 0.000 0.265 292 M C 2.029 178.164 176.300 -0.276 0.000 1.068 292 M CA 1.312 56.453 55.300 -0.265 0.000 1.118 292 M CB -0.143 32.291 32.600 -0.277 0.000 1.395 292 M HN 0.127 nan 8.290 nan 0.000 0.435 293 K N 0.132 120.312 120.400 -0.367 0.000 2.097 293 K HA -0.156 4.164 4.320 0.001 0.000 0.205 293 K C 1.994 178.549 176.600 -0.075 0.000 1.050 293 K CA 1.256 57.338 56.287 -0.342 0.000 0.938 293 K CB -0.084 32.179 32.500 -0.395 0.000 0.718 293 K HN 0.406 nan 8.250 nan 0.000 0.442 294 Q N 0.495 120.243 119.800 -0.087 0.000 2.016 294 Q HA -0.012 4.328 4.340 0.001 0.000 0.200 294 Q C 0.435 176.466 176.000 0.051 0.000 0.978 294 Q CA 0.838 56.628 55.803 -0.022 0.000 0.833 294 Q CB 0.116 28.811 28.738 -0.072 0.000 0.895 294 Q HN 0.221 nan 8.270 nan 0.000 0.427 295 L N 2.314 123.550 121.223 0.022 0.000 2.466 295 L HA 0.193 4.533 4.340 0.001 0.000 0.248 295 L C -0.542 176.417 176.870 0.148 0.000 1.240 295 L CA -0.237 54.728 54.840 0.209 0.000 1.180 295 L CB 0.038 42.142 42.059 0.075 0.000 1.413 295 L HN 0.136 nan 8.230 nan 0.000 0.406 296 Q N 2.420 122.312 119.800 0.153 0.000 2.290 296 Q HA 0.448 4.789 4.340 0.001 0.000 0.259 296 Q C -0.736 175.157 176.000 -0.178 0.000 0.941 296 Q CA -0.343 55.466 55.803 0.010 0.000 0.912 296 Q CB 2.215 31.000 28.738 0.079 0.000 1.244 296 Q HN 0.362 nan 8.270 nan 0.000 0.441 297 H N 0.704 119.504 119.070 -0.451 0.000 3.068 297 H HA 0.091 4.648 4.556 0.001 0.000 0.342 297 H C 0.252 175.366 175.328 -0.357 0.000 1.284 297 H CA 0.594 56.253 56.048 -0.647 0.000 1.181 297 H CB 1.472 30.319 29.762 -1.525 0.000 1.898 297 H HN 0.701 nan 8.280 nan 0.000 0.540 298 Q N 2.562 121.965 119.800 -0.662 0.000 2.197 298 Q HA -0.111 4.229 4.340 0.001 0.000 0.207 298 Q C 1.292 177.222 176.000 -0.115 0.000 0.984 298 Q CA 1.597 57.202 55.803 -0.331 0.000 0.869 298 Q CB -0.282 28.240 28.738 -0.360 0.000 0.906 298 Q HN 0.491 nan 8.270 nan 0.000 0.426 299 R N -1.007 119.547 120.500 0.090 0.000 2.388 299 R HA 0.375 4.716 4.340 0.001 0.000 0.247 299 R C -0.749 175.547 176.300 -0.006 0.000 0.931 299 R CA -0.133 56.008 56.100 0.068 0.000 1.082 299 R CB -0.235 30.128 30.300 0.106 0.000 1.135 299 R HN 0.382 nan 8.270 nan 0.000 0.525 300 L N -0.510 120.686 121.223 -0.045 0.000 2.386 300 L HA 0.329 4.669 4.340 0.001 0.000 0.271 300 L C -0.163 176.657 176.870 -0.083 0.000 0.993 300 L CA -0.884 53.916 54.840 -0.068 0.000 0.819 300 L CB 2.081 44.088 42.059 -0.087 0.000 1.294 300 L HN -0.268 nan 8.230 nan 0.000 0.414 301 V N 4.844 124.710 119.914 -0.080 0.000 2.617 301 V HA 0.132 4.252 4.120 0.001 0.000 0.304 301 V C 0.244 176.270 176.094 -0.114 0.000 1.040 301 V CA -0.034 62.209 62.300 -0.096 0.000 1.149 301 V CB 0.185 31.966 31.823 -0.070 0.000 0.914 301 V HN 0.846 nan 8.190 nan 0.000 0.487 302 R N 5.370 125.783 120.500 -0.146 0.000 2.540 302 R HA 0.646 4.987 4.340 0.001 0.000 0.287 302 R C -0.664 175.546 176.300 -0.150 0.000 0.980 302 R CA -1.028 54.999 56.100 -0.122 0.000 0.966 302 R CB 1.249 31.510 30.300 -0.066 0.000 1.106 302 R HN 0.573 nan 8.270 nan 0.000 0.480 303 L N 2.067 123.246 121.223 -0.073 0.000 2.426 303 L HA 0.063 4.404 4.340 0.001 0.000 0.271 303 L C -0.206 176.838 176.870 0.290 0.000 1.169 303 L CA 0.274 55.090 54.840 -0.040 0.000 0.836 303 L CB 0.365 42.253 42.059 -0.285 0.000 1.112 303 L HN 0.634 nan 8.230 nan 0.000 0.465 304 Y N 3.187 123.594 120.300 0.179 0.000 2.609 304 Y HA 0.638 5.188 4.550 0.001 0.000 0.281 304 Y C 0.759 176.820 175.900 0.269 0.000 1.132 304 Y CA 0.126 58.343 58.100 0.195 0.000 1.264 304 Y CB 0.104 38.581 38.460 0.030 0.000 1.325 304 Y HN 0.702 nan 8.280 nan 0.000 0.514 305 A N -1.094 121.961 122.820 0.392 0.000 2.493 305 A HA 0.716 5.036 4.320 0.001 0.000 0.300 305 A C -1.889 175.843 177.584 0.246 0.000 1.152 305 A CA -0.408 51.827 52.037 0.331 0.000 0.643 305 A CB 1.040 20.107 19.000 0.113 0.000 1.316 305 A HN -0.201 nan 8.150 nan 0.000 0.469 306 V N -0.736 119.314 119.914 0.226 0.000 3.120 306 V HA 0.583 4.704 4.120 0.001 0.000 0.303 306 V C -1.347 174.840 176.094 0.157 0.000 1.238 306 V CA -0.443 61.965 62.300 0.179 0.000 1.008 306 V CB 2.243 34.144 31.823 0.129 0.000 1.064 306 V HN 0.977 nan 8.190 nan 0.000 0.434 307 V N 2.669 122.662 119.914 0.133 0.000 2.380 307 V HA 0.300 4.421 4.120 0.001 0.000 0.286 307 V C 0.826 176.924 176.094 0.007 0.000 1.015 307 V CA 0.206 62.522 62.300 0.026 0.000 0.834 307 V CB 1.662 33.409 31.823 -0.127 0.000 1.009 307 V HN 1.072 nan 8.190 nan 0.000 0.428 308 T N 0.838 115.402 114.554 0.016 0.000 3.188 308 T HA 0.139 4.489 4.350 0.001 0.000 0.250 308 T C 0.370 175.061 174.700 -0.015 0.000 1.077 308 T CA -0.138 61.974 62.100 0.021 0.000 0.967 308 T CB -0.207 68.683 68.868 0.038 0.000 1.006 308 T HN 0.703 nan 8.240 nan 0.000 0.552 309 Q N 0.642 120.405 119.800 -0.061 0.000 2.322 309 Q HA 0.487 4.828 4.340 0.001 0.000 0.265 309 Q C -0.929 175.003 176.000 -0.112 0.000 0.985 309 Q CA -0.819 54.942 55.803 -0.070 0.000 0.849 309 Q CB 1.039 29.737 28.738 -0.068 0.000 1.274 309 Q HN 0.334 nan 8.270 nan 0.000 0.449 310 E N 3.861 124.010 120.200 -0.085 0.000 2.529 310 E HA 0.018 4.369 4.350 0.001 0.000 0.259 310 E C -1.974 174.560 176.600 -0.110 0.000 0.966 310 E CA -1.217 55.127 56.400 -0.093 0.000 0.937 310 E CB -0.097 29.566 29.700 -0.062 0.000 0.923 310 E HN 0.526 nan 8.360 nan 0.000 0.468 311 P HA 0.059 nan 4.420 nan 0.000 0.271 311 P C -0.421 176.773 177.300 -0.176 0.000 1.233 311 P CA 0.157 63.208 63.100 -0.082 0.000 0.764 311 P CB 0.304 32.036 31.700 0.054 0.000 0.825 312 I N 4.365 124.876 120.570 -0.098 0.000 2.556 312 I HA 0.096 4.266 4.170 0.001 0.000 0.284 312 I C 0.132 176.416 176.117 0.278 0.000 1.114 312 I CA -0.004 61.285 61.300 -0.018 0.000 1.418 312 I CB -0.072 37.918 38.000 -0.018 0.000 1.394 312 I HN 0.283 nan 8.210 nan 0.000 0.552 313 Y N 6.088 126.492 120.300 0.173 0.000 2.509 313 Y HA 0.621 5.171 4.550 0.001 0.000 0.341 313 Y C 0.087 176.137 175.900 0.250 0.000 1.038 313 Y CA -1.790 56.447 58.100 0.228 0.000 1.089 313 Y CB 1.491 40.031 38.460 0.133 0.000 1.241 313 Y HN 0.311 nan 8.280 nan 0.000 0.468 314 I N 4.116 124.917 120.570 0.385 0.000 2.468 314 I HA 0.320 4.490 4.170 0.001 0.000 0.284 314 I C -1.266 174.940 176.117 0.148 0.000 1.038 314 I CA -0.566 60.839 61.300 0.174 0.000 1.083 314 I CB 1.255 39.253 38.000 -0.004 0.000 1.223 314 I HN 0.308 nan 8.210 nan 0.000 0.443 315 I N 5.837 126.497 120.570 0.150 0.000 2.377 315 I HA 0.499 4.670 4.170 0.001 0.000 0.293 315 I C 0.578 176.768 176.117 0.122 0.000 0.987 315 I CA -0.048 61.340 61.300 0.147 0.000 1.185 315 I CB 1.862 39.974 38.000 0.187 0.000 1.341 315 I HN 0.569 nan 8.210 nan 0.000 0.455 316 T N 1.044 115.638 114.554 0.068 0.000 2.864 316 T HA 0.635 4.986 4.350 0.001 0.000 0.289 316 T C -0.428 174.154 174.700 -0.197 0.000 1.082 316 T CA -1.057 60.992 62.100 -0.084 0.000 1.009 316 T CB 1.323 70.140 68.868 -0.085 0.000 1.234 316 T HN 0.620 nan 8.240 nan 0.000 0.526 317 E N 0.096 119.946 120.200 -0.582 0.000 2.408 317 E HA 0.286 4.636 4.350 0.001 0.000 0.259 317 E C -1.312 175.238 176.600 -0.084 0.000 1.110 317 E CA -0.867 55.244 56.400 -0.480 0.000 0.929 317 E CB 0.398 29.729 29.700 -0.614 0.000 0.971 317 E HN 0.638 nan 8.360 nan 0.000 0.438 318 Y N 1.811 122.058 120.300 -0.089 0.000 2.352 318 Y HA 0.282 4.833 4.550 0.001 0.000 0.339 318 Y C -0.939 174.931 175.900 -0.050 0.000 0.992 318 Y CA -1.394 56.667 58.100 -0.064 0.000 1.100 318 Y CB 1.321 39.741 38.460 -0.066 0.000 1.192 318 Y HN 0.430 nan 8.280 nan 0.000 0.458 319 M N 4.908 124.136 119.600 -0.619 0.000 2.113 319 M HA 0.215 4.695 4.480 0.001 0.000 0.352 319 M C 0.886 176.857 176.300 -0.549 0.000 1.170 319 M CA -0.589 54.462 55.300 -0.416 0.000 1.053 319 M CB 1.117 33.544 32.600 -0.288 0.000 1.601 319 M HN 0.767 nan 8.290 nan 0.000 0.459 320 E N 2.744 122.832 120.200 -0.186 0.000 2.070 320 E HA -0.155 4.195 4.350 0.001 0.000 0.197 320 E C 0.844 177.402 176.600 -0.071 0.000 1.004 320 E CA 1.723 58.115 56.400 -0.014 0.000 0.805 320 E CB 0.150 29.880 29.700 0.050 0.000 0.744 320 E HN 0.585 nan 8.360 nan 0.000 0.451 321 N N 0.270 118.882 118.700 -0.145 0.000 2.434 321 N HA 0.065 4.806 4.740 0.001 0.000 0.196 321 N C 0.763 176.211 175.510 -0.104 0.000 1.183 321 N CA 0.742 53.707 53.050 -0.142 0.000 0.849 321 N CB 0.327 38.582 38.487 -0.387 0.000 0.992 321 N HN 0.242 nan 8.380 nan 0.000 0.460 322 G N 1.072 109.779 108.800 -0.154 0.000 2.578 322 G HA2 -0.328 3.632 3.960 0.001 0.000 0.275 322 G HA3 -0.328 3.632 3.960 0.001 0.000 0.275 322 G C 0.039 174.921 174.900 -0.031 0.000 1.271 322 G CA 0.203 45.237 45.100 -0.110 0.000 0.941 322 G HN 0.478 nan 8.290 nan 0.000 0.564 323 S N -0.663 115.066 115.700 0.049 0.000 2.593 323 S HA 0.447 4.917 4.470 0.001 0.000 0.269 323 S C 1.470 176.139 174.600 0.115 0.000 1.334 323 S CA 0.308 58.575 58.200 0.111 0.000 1.015 323 S CB 1.623 64.924 63.200 0.169 0.000 0.912 323 S HN 1.747 nan 8.310 nan 0.000 0.541 324 L N 3.090 124.374 121.223 0.101 0.000 2.046 324 L HA 0.007 4.347 4.340 0.001 0.000 0.208 324 L C 2.466 179.428 176.870 0.152 0.000 1.077 324 L CA 1.684 56.605 54.840 0.134 0.000 0.747 324 L CB -0.777 41.331 42.059 0.081 0.000 0.896 324 L HN 0.757 nan 8.230 nan 0.000 0.432 325 V N -0.409 119.573 119.914 0.114 0.000 2.407 325 V HA -0.266 3.854 4.120 0.001 0.000 0.248 325 V C 2.094 178.254 176.094 0.109 0.000 1.055 325 V CA 2.342 64.707 62.300 0.109 0.000 1.049 325 V CB -0.446 31.439 31.823 0.102 0.000 0.662 325 V HN 0.553 nan 8.190 nan 0.000 0.455 326 D N -0.647 119.825 120.400 0.120 0.000 2.103 326 D HA -0.145 4.495 4.640 0.001 0.000 0.199 326 D C 1.900 178.282 176.300 0.137 0.000 0.978 326 D CA 1.582 55.649 54.000 0.111 0.000 0.829 326 D CB -0.319 40.542 40.800 0.102 0.000 0.981 326 D HN 0.544 nan 8.370 nan 0.000 0.464 327 F N 1.969 121.937 119.950 0.029 0.000 2.126 327 F HA -0.134 4.393 4.527 0.001 0.000 0.299 327 F C 2.162 177.987 175.800 0.042 0.000 1.096 327 F CA 1.039 59.056 58.000 0.029 0.000 1.255 327 F CB -0.451 38.560 39.000 0.018 0.000 0.997 327 F HN -0.142 nan 8.300 nan 0.000 0.479 328 L N 0.087 121.278 121.223 -0.053 0.000 2.187 328 L HA -0.239 4.102 4.340 0.001 0.000 0.213 328 L C 2.142 178.959 176.870 -0.089 0.000 1.100 328 L CA 1.452 56.214 54.840 -0.131 0.000 0.765 328 L CB -0.658 41.397 42.059 -0.008 0.000 0.904 328 L HN 0.129 nan 8.230 nan 0.000 0.437 329 K N -0.573 119.794 120.400 -0.055 0.000 2.418 329 K HA -0.001 4.320 4.320 0.001 0.000 0.195 329 K C 1.031 177.587 176.600 -0.073 0.000 1.035 329 K CA 0.484 56.754 56.287 -0.028 0.000 1.003 329 K CB -0.067 32.440 32.500 0.011 0.000 0.793 329 K HN 0.414 nan 8.250 nan 0.000 0.494 330 T N -1.304 113.159 114.554 -0.152 0.000 2.849 330 T HA 0.135 4.485 4.350 0.001 0.000 0.284 330 T C -2.052 172.552 174.700 -0.161 0.000 1.004 330 T CA -1.756 60.261 62.100 -0.138 0.000 1.021 330 T CB 1.217 70.001 68.868 -0.140 0.000 1.013 330 T HN -0.255 nan 8.240 nan 0.000 0.527 331 P HA -0.043 nan 4.420 nan 0.000 0.215 331 P C 1.922 179.159 177.300 -0.106 0.000 1.153 331 P CA 0.937 63.989 63.100 -0.081 0.000 0.853 331 P CB -0.120 31.556 31.700 -0.040 0.000 0.788 332 S N -0.891 114.738 115.700 -0.118 0.000 2.383 332 S HA -0.122 4.349 4.470 0.001 0.000 0.229 332 S C 2.073 176.501 174.600 -0.287 0.000 1.030 332 S CA 1.708 59.846 58.200 -0.102 0.000 1.002 332 S CB -1.268 61.963 63.200 0.052 0.000 0.829 332 S HN 0.293 nan 8.310 nan 0.000 0.467 333 G N 0.408 108.813 108.800 -0.658 0.000 2.494 333 G HA2 0.013 3.974 3.960 0.001 0.000 0.216 333 G HA3 0.013 3.974 3.960 0.001 0.000 0.216 333 G C 1.311 176.153 174.900 -0.098 0.000 1.140 333 G CA 0.097 44.780 45.100 -0.694 0.000 0.801 333 G HN 0.513 nan 8.290 nan 0.000 0.536 334 I N 0.822 121.361 120.570 -0.052 0.000 2.546 334 I HA 0.047 4.217 4.170 0.001 0.000 0.255 334 I C 2.909 179.016 176.117 -0.017 0.000 1.163 334 I CA 1.458 62.761 61.300 0.004 0.000 1.457 334 I CB 0.079 37.991 38.000 -0.147 0.000 1.092 334 I HN 0.225 nan 8.210 nan 0.000 0.434 335 K N 1.023 121.418 120.400 -0.009 0.000 2.525 335 K HA 0.134 4.455 4.320 0.001 0.000 0.192 335 K C 0.744 177.379 176.600 0.059 0.000 1.029 335 K CA 0.426 56.718 56.287 0.008 0.000 1.029 335 K CB -1.120 31.379 32.500 -0.001 0.000 0.814 335 K HN 0.419 nan 8.250 nan 0.000 0.503 336 L N 2.716 124.007 121.223 0.112 0.000 2.410 336 L HA 0.159 4.499 4.340 0.001 0.000 0.273 336 L C 1.155 178.100 176.870 0.125 0.000 1.152 336 L CA -0.638 54.269 54.840 0.111 0.000 0.855 336 L CB 1.064 43.179 42.059 0.094 0.000 1.129 336 L HN 0.439 nan 8.230 nan 0.000 0.463 337 T N -0.643 113.953 114.554 0.070 0.000 2.828 337 T HA 0.103 4.454 4.350 0.001 0.000 0.290 337 T C 1.098 175.829 174.700 0.052 0.000 1.019 337 T CA -0.683 61.446 62.100 0.048 0.000 1.031 337 T CB 1.235 70.102 68.868 -0.002 0.000 1.001 337 T HN 0.476 nan 8.240 nan 0.000 0.531 338 I N 1.373 121.978 120.570 0.058 0.000 2.423 338 I HA -0.157 4.013 4.170 0.001 0.000 0.254 338 I C 1.998 178.219 176.117 0.173 0.000 1.151 338 I CA 1.315 62.681 61.300 0.109 0.000 1.421 338 I CB -0.826 37.279 38.000 0.175 0.000 1.079 338 I HN 0.630 nan 8.210 nan 0.000 0.431 339 N N 0.694 119.423 118.700 0.049 0.000 2.058 339 N HA -0.232 4.508 4.740 0.001 0.000 0.191 339 N C 1.909 177.497 175.510 0.131 0.000 1.037 339 N CA 1.443 54.542 53.050 0.083 0.000 0.848 339 N CB -0.327 38.078 38.487 -0.137 0.000 1.021 339 N HN 0.272 nan 8.380 nan 0.000 0.422 340 K N 1.833 122.272 120.400 0.066 0.000 2.097 340 K HA 0.028 4.348 4.320 0.001 0.000 0.206 340 K C 2.073 178.709 176.600 0.059 0.000 1.049 340 K CA 0.809 57.135 56.287 0.064 0.000 0.933 340 K CB -0.480 32.055 32.500 0.058 0.000 0.717 340 K HN 0.136 nan 8.250 nan 0.000 0.442 341 L N 0.171 121.418 121.223 0.040 0.000 2.083 341 L HA -0.135 4.205 4.340 0.001 0.000 0.209 341 L C 2.243 179.110 176.870 -0.006 0.000 1.083 341 L CA 1.016 55.852 54.840 -0.008 0.000 0.752 341 L CB -0.406 41.613 42.059 -0.066 0.000 0.899 341 L HN 0.177 nan 8.230 nan 0.000 0.433 342 L N -0.523 120.717 121.223 0.027 0.000 2.217 342 L HA -0.174 4.166 4.340 0.001 0.000 0.211 342 L C 2.122 179.017 176.870 0.042 0.000 1.107 342 L CA 1.101 55.933 54.840 -0.014 0.000 0.783 342 L CB -0.541 41.487 42.059 -0.052 0.000 0.919 342 L HN 0.314 nan 8.230 nan 0.000 0.442 343 D N 0.491 120.938 120.400 0.079 0.000 2.117 343 D HA -0.206 4.434 4.640 0.001 0.000 0.198 343 D C 2.336 178.670 176.300 0.057 0.000 0.982 343 D CA 1.359 55.404 54.000 0.075 0.000 0.828 343 D CB 0.096 40.942 40.800 0.076 0.000 0.967 343 D HN 0.139 nan 8.370 nan 0.000 0.464 344 M N -0.016 119.612 119.600 0.048 0.000 2.159 344 M HA -0.053 4.428 4.480 0.001 0.000 0.263 344 M C 2.323 178.660 176.300 0.061 0.000 1.063 344 M CA 1.427 56.753 55.300 0.044 0.000 1.110 344 M CB -0.176 32.446 32.600 0.038 0.000 1.374 344 M HN 0.128 nan 8.290 nan 0.000 0.411 345 A N 0.373 123.229 122.820 0.060 0.000 1.969 345 A HA 0.038 4.359 4.320 0.001 0.000 0.218 345 A C 2.375 180.081 177.584 0.203 0.000 1.169 345 A CA 1.652 53.765 52.037 0.126 0.000 0.635 345 A CB -0.764 18.259 19.000 0.039 0.000 0.810 345 A HN 0.471 nan 8.150 nan 0.000 0.445 346 A N -0.231 122.657 122.820 0.113 0.000 1.877 346 A HA -0.220 4.101 4.320 0.001 0.000 0.216 346 A C 2.109 179.733 177.584 0.066 0.000 1.186 346 A CA 1.617 53.706 52.037 0.086 0.000 0.620 346 A CB -0.673 18.362 19.000 0.059 0.000 0.822 346 A HN 0.640 nan 8.150 nan 0.000 0.443 347 Q N -0.439 119.397 119.800 0.060 0.000 2.112 347 Q HA -0.177 4.164 4.340 0.001 0.000 0.206 347 Q C 2.063 178.082 176.000 0.031 0.000 0.987 347 Q CA 1.684 57.512 55.803 0.042 0.000 0.858 347 Q CB -0.457 28.301 28.738 0.033 0.000 0.905 347 Q HN 0.749 nan 8.270 nan 0.000 0.420 348 I N 0.807 121.416 120.570 0.065 0.000 2.179 348 I HA -0.284 3.887 4.170 0.001 0.000 0.242 348 I C 2.507 178.586 176.117 -0.063 0.000 1.088 348 I CA 1.009 62.343 61.300 0.057 0.000 1.357 348 I CB -0.479 37.647 38.000 0.211 0.000 1.051 348 I HN 0.171 nan 8.210 nan 0.000 0.409 349 A N 0.391 123.163 122.820 -0.079 0.000 1.908 349 A HA -0.294 4.027 4.320 0.001 0.000 0.218 349 A C 2.315 179.799 177.584 -0.166 0.000 1.181 349 A CA 2.107 53.976 52.037 -0.281 0.000 0.627 349 A CB -0.740 18.132 19.000 -0.213 0.000 0.818 349 A HN 0.548 nan 8.150 nan 0.000 0.445 350 E N -0.467 119.693 120.200 -0.066 0.000 2.058 350 E HA -0.146 4.204 4.350 0.001 0.000 0.194 350 E C 2.043 178.585 176.600 -0.095 0.000 0.997 350 E CA 1.333 57.717 56.400 -0.027 0.000 0.801 350 E CB -0.527 29.198 29.700 0.042 0.000 0.746 350 E HN 0.479 nan 8.360 nan 0.000 0.450 351 G N 0.697 109.427 108.800 -0.116 0.000 2.422 351 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 351 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 351 G C 1.516 176.308 174.900 -0.181 0.000 1.146 351 G CA 0.842 45.839 45.100 -0.171 0.000 0.769 351 G HN 0.184 nan 8.290 nan 0.000 0.547 352 M N 1.175 120.571 119.600 -0.340 0.000 2.229 352 M HA 0.114 4.594 4.480 0.001 0.000 0.264 352 M C 2.939 178.994 176.300 -0.407 0.000 1.063 352 M CA 0.958 55.876 55.300 -0.637 0.000 1.114 352 M CB -1.131 30.500 32.600 -1.614 0.000 1.387 352 M HN 0.320 nan 8.290 nan 0.000 0.420 353 A N -0.290 122.415 122.820 -0.191 0.000 1.902 353 A HA -0.199 4.121 4.320 0.001 0.000 0.217 353 A C 2.119 179.694 177.584 -0.014 0.000 1.181 353 A CA 1.314 53.352 52.037 0.002 0.000 0.623 353 A CB -1.055 17.965 19.000 0.033 0.000 0.818 353 A HN 0.421 nan 8.150 nan 0.000 0.443 354 F N 0.587 120.390 119.950 -0.244 0.000 2.069 354 F HA -0.185 4.342 4.527 0.000 0.000 0.298 354 F C 1.973 177.690 175.800 -0.139 0.000 1.113 354 F CA 1.832 59.665 58.000 -0.278 0.000 1.214 354 F CB -0.314 38.312 39.000 -0.623 0.000 0.978 354 F HN 0.181 nan 8.300 nan 0.000 0.474 355 I N 0.264 120.819 120.570 -0.026 0.000 2.264 355 I HA -0.321 3.849 4.170 0.001 0.000 0.248 355 I C 2.500 178.597 176.117 -0.034 0.000 1.111 355 I CA 1.916 63.213 61.300 -0.006 0.000 1.382 355 I CB -0.490 37.576 38.000 0.111 0.000 1.060 355 I HN 0.336 nan 8.210 nan 0.000 0.418 356 E N 0.882 121.070 120.200 -0.019 0.000 2.047 356 E HA -0.273 4.077 4.350 0.001 0.000 0.191 356 E C 2.063 178.645 176.600 -0.031 0.000 0.987 356 E CA 1.233 57.659 56.400 0.043 0.000 0.799 356 E CB -0.011 29.775 29.700 0.144 0.000 0.752 356 E HN 0.408 nan 8.360 nan 0.000 0.449 357 E N -0.363 119.775 120.200 -0.103 0.000 2.160 357 E HA -0.167 4.183 4.350 0.001 0.000 0.195 357 E C 1.286 177.771 176.600 -0.192 0.000 0.991 357 E CA 0.731 57.044 56.400 -0.145 0.000 0.810 357 E CB 0.211 29.786 29.700 -0.208 0.000 0.742 357 E HN 0.074 nan 8.360 nan 0.000 0.466 358 R N 0.456 120.795 120.500 -0.268 0.000 2.466 358 R HA 0.112 4.452 4.340 0.001 0.000 0.279 358 R C 0.029 176.287 176.300 -0.071 0.000 0.976 358 R CA -0.115 55.850 56.100 -0.225 0.000 1.081 358 R CB -0.166 29.905 30.300 -0.382 0.000 1.215 358 R HN 0.122 nan 8.270 nan 0.000 0.546 359 N N 0.351 119.032 118.700 -0.031 0.000 2.714 359 N HA -0.267 4.473 4.740 0.001 0.000 0.250 359 N C -0.579 174.971 175.510 0.066 0.000 1.117 359 N CA 0.942 53.999 53.050 0.013 0.000 0.719 359 N CB -1.594 36.896 38.487 0.005 0.000 1.081 359 N HN 0.371 nan 8.380 nan 0.000 0.557 360 Y N 0.568 120.832 120.300 -0.060 0.000 2.403 360 Y HA 0.676 5.227 4.550 0.001 0.000 0.323 360 Y C 0.310 176.214 175.900 0.006 0.000 1.226 360 Y CA -0.761 57.314 58.100 -0.041 0.000 1.235 360 Y CB 0.855 39.278 38.460 -0.062 0.000 1.248 360 Y HN 0.068 nan 8.280 nan 0.000 0.489 361 I N 4.834 124.860 120.570 -0.906 0.000 2.499 361 I HA 0.143 4.314 4.170 0.001 0.000 0.288 361 I C 0.595 176.207 176.117 -0.842 0.000 1.048 361 I CA -0.618 60.350 61.300 -0.553 0.000 1.062 361 I CB 1.678 39.517 38.000 -0.269 0.000 1.238 361 I HN 0.755 nan 8.210 nan 0.000 0.426 362 H N 6.593 125.437 119.070 -0.377 0.000 2.333 362 H HA 0.047 4.604 4.556 0.001 0.000 0.302 362 H C 1.064 176.314 175.328 -0.130 0.000 1.075 362 H CA 1.984 57.925 56.048 -0.178 0.000 1.348 362 H CB 0.497 30.251 29.762 -0.012 0.000 1.393 362 H HN 0.627 nan 8.280 nan 0.000 0.509 363 R N -1.029 119.563 120.500 0.154 0.000 3.746 363 R HA -0.194 4.147 4.340 0.001 0.000 0.465 363 R C -0.298 176.141 176.300 0.233 0.000 0.725 363 R CA 1.456 57.630 56.100 0.124 0.000 1.545 363 R CB -1.517 28.643 30.300 -0.233 0.000 2.197 363 R HN 0.338 nan 8.270 nan 0.000 0.438 364 D N 0.205 120.846 120.400 0.402 0.000 2.992 364 D HA 0.178 4.819 4.640 0.001 0.000 0.372 364 D C -1.175 175.176 176.300 0.085 0.000 1.374 364 D CA -0.407 53.742 54.000 0.248 0.000 0.769 364 D CB 0.424 41.302 40.800 0.130 0.000 1.215 364 D HN 0.003 nan 8.370 nan 0.000 0.473 365 L N 2.553 123.748 121.223 -0.048 0.000 2.477 365 L HA 0.399 4.739 4.340 0.001 0.000 0.272 365 L C 0.008 176.828 176.870 -0.083 0.000 1.157 365 L CA 0.824 55.504 54.840 -0.266 0.000 0.889 365 L CB -0.298 41.704 42.059 -0.094 0.000 1.158 365 L HN 0.306 nan 8.230 nan 0.000 0.473 366 R N 3.518 123.896 120.500 -0.204 0.000 2.709 366 R HA 0.582 4.923 4.340 0.001 0.000 0.270 366 R C 0.034 176.239 176.300 -0.159 0.000 1.038 366 R CA -0.336 55.592 56.100 -0.286 0.000 0.872 366 R CB 0.375 30.050 30.300 -1.042 0.000 1.259 366 R HN 0.353 nan 8.270 nan 0.000 0.473 367 A N 1.079 123.887 122.820 -0.020 0.000 2.076 367 A HA -0.091 4.229 4.320 0.001 0.000 0.220 367 A C 2.023 179.598 177.584 -0.015 0.000 1.160 367 A CA 1.988 54.033 52.037 0.013 0.000 0.653 367 A CB -0.660 18.391 19.000 0.085 0.000 0.801 367 A HN 0.831 nan 8.150 nan 0.000 0.455 368 A N -0.280 122.492 122.820 -0.080 0.000 2.014 368 A HA -0.083 4.238 4.320 0.001 0.000 0.218 368 A C 1.589 179.163 177.584 -0.015 0.000 1.163 368 A CA 1.296 53.320 52.037 -0.022 0.000 0.652 368 A CB -0.299 18.653 19.000 -0.080 0.000 0.808 368 A HN 0.464 nan 8.150 nan 0.000 0.449 369 N N 0.122 118.717 118.700 -0.176 0.000 2.276 369 N HA 0.173 4.914 4.740 0.001 0.000 0.212 369 N C -0.667 174.682 175.510 -0.269 0.000 1.127 369 N CA 0.226 53.053 53.050 -0.371 0.000 0.834 369 N CB 0.368 38.674 38.487 -0.301 0.000 1.014 369 N HN 0.235 nan 8.380 nan 0.000 0.491 370 I N 1.630 122.131 120.570 -0.114 0.000 2.362 370 I HA 0.322 4.492 4.170 0.001 0.000 0.289 370 I C 0.155 176.270 176.117 -0.005 0.000 0.994 370 I CA -0.604 60.659 61.300 -0.061 0.000 1.158 370 I CB 1.528 39.512 38.000 -0.026 0.000 1.315 370 I HN -0.229 nan 8.210 nan 0.000 0.451 371 L N 6.230 127.445 121.223 -0.014 0.000 2.325 371 L HA 0.521 4.861 4.340 0.001 0.000 0.279 371 L C -0.275 176.552 176.870 -0.072 0.000 1.054 371 L CA -0.867 53.966 54.840 -0.013 0.000 0.804 371 L CB 1.904 43.957 42.059 -0.009 0.000 1.200 371 L HN 0.206 nan 8.230 nan 0.000 0.436 372 V N 1.911 121.750 119.914 -0.126 0.000 2.347 372 V HA 0.244 4.364 4.120 0.001 0.000 0.280 372 V C 0.455 176.410 176.094 -0.232 0.000 1.021 372 V CA -0.578 61.593 62.300 -0.216 0.000 0.847 372 V CB 1.363 32.941 31.823 -0.407 0.000 0.990 372 V HN 0.957 nan 8.190 nan 0.000 0.444 373 S N 2.907 118.500 115.700 -0.179 0.000 2.626 373 S HA 0.113 4.583 4.470 0.001 0.000 0.257 373 S C 0.741 175.248 174.600 -0.154 0.000 1.288 373 S CA -0.214 57.901 58.200 -0.141 0.000 0.980 373 S CB 0.537 63.682 63.200 -0.092 0.000 0.975 373 S HN 0.689 nan 8.310 nan 0.000 0.577 374 D N 0.436 120.782 120.400 -0.090 0.000 2.312 374 D HA 0.001 4.641 4.640 0.001 0.000 0.211 374 D C 1.620 177.886 176.300 -0.056 0.000 0.964 374 D CA 1.484 55.447 54.000 -0.062 0.000 0.877 374 D CB -0.767 40.028 40.800 -0.008 0.000 0.924 374 D HN 0.793 nan 8.370 nan 0.000 0.515 375 T N -3.525 110.995 114.554 -0.057 0.000 3.145 375 T HA 0.396 4.746 4.350 0.001 0.000 0.255 375 T C 1.566 176.234 174.700 -0.053 0.000 1.039 375 T CA 0.433 62.511 62.100 -0.037 0.000 0.928 375 T CB -0.235 68.621 68.868 -0.020 0.000 1.029 375 T HN 0.296 nan 8.240 nan 0.000 0.554 376 L N -1.045 120.109 121.223 -0.115 0.000 4.560 376 L HA -0.146 4.194 4.340 0.001 0.000 0.415 376 L C 0.793 177.609 176.870 -0.090 0.000 1.123 376 L CA 0.791 55.545 54.840 -0.144 0.000 0.991 376 L CB -3.194 38.836 42.059 -0.049 0.000 2.127 376 L HN 0.571 nan 8.230 nan 0.000 0.765 377 S N -1.829 113.824 115.700 -0.078 0.000 2.632 377 S HA 0.684 5.154 4.470 0.001 0.000 0.267 377 S C 0.401 174.963 174.600 -0.063 0.000 1.276 377 S CA 0.271 58.442 58.200 -0.049 0.000 0.998 377 S CB 1.489 64.664 63.200 -0.041 0.000 0.953 377 S HN 0.985 nan 8.310 nan 0.000 0.547 378 C N 2.243 121.521 119.300 -0.036 0.000 2.379 378 C HA 0.584 5.045 4.460 0.001 0.000 0.323 378 C C -0.055 174.916 174.990 -0.032 0.000 1.262 378 C CA -0.887 58.111 59.018 -0.033 0.000 1.581 378 C CB 0.405 28.142 27.740 -0.005 0.000 2.221 378 C HN 0.741 nan 8.230 nan 0.000 0.497 379 K N 2.926 123.300 120.400 -0.043 0.000 2.378 379 K HA 0.614 4.934 4.320 0.001 0.000 0.252 379 K C -0.976 175.595 176.600 -0.049 0.000 0.931 379 K CA -0.402 55.857 56.287 -0.046 0.000 0.794 379 K CB 1.997 34.462 32.500 -0.060 0.000 1.181 379 K HN 0.580 nan 8.250 nan 0.000 0.425 380 I N 2.369 122.912 120.570 -0.045 0.000 2.474 380 I HA 0.294 4.465 4.170 0.001 0.000 0.287 380 I C 0.217 176.309 176.117 -0.042 0.000 1.048 380 I CA 0.100 61.375 61.300 -0.041 0.000 1.383 380 I CB 1.183 39.174 38.000 -0.015 0.000 1.412 380 I HN 0.716 nan 8.210 nan 0.000 0.531 381 A N 4.709 127.485 122.820 -0.073 0.000 2.533 381 A HA 0.753 5.073 4.320 0.001 0.000 0.293 381 A C -1.680 175.775 177.584 -0.216 0.000 1.228 381 A CA -0.418 51.515 52.037 -0.173 0.000 0.689 381 A CB 1.990 20.820 19.000 -0.284 0.000 1.303 381 A HN 0.598 nan 8.150 nan 0.000 0.444 382 D N -1.196 118.962 120.400 -0.405 0.000 2.452 382 D HA 0.483 5.124 4.640 0.001 0.000 0.226 382 D C -0.894 175.242 176.300 -0.272 0.000 1.366 382 D CA -0.333 53.446 54.000 -0.369 0.000 0.986 382 D CB 0.404 41.010 40.800 -0.323 0.000 1.420 382 D HN 0.115 nan 8.370 nan 0.000 0.583 383 F N 2.134 122.077 119.950 -0.011 0.000 2.446 383 F HA 0.550 5.078 4.527 0.001 0.000 0.292 383 F C 1.776 177.575 175.800 -0.003 0.000 1.096 383 F CA 0.696 58.687 58.000 -0.014 0.000 1.438 383 F CB -0.187 38.803 39.000 -0.017 0.000 1.107 383 F HN 0.580 nan 8.300 nan 0.000 0.546 384 G N 0.281 109.164 108.800 0.137 0.000 2.381 384 G HA2 -0.011 3.949 3.960 0.001 0.000 0.672 384 G HA3 -0.011 3.949 3.960 0.001 0.000 0.672 384 G C -0.868 174.078 174.900 0.078 0.000 1.324 384 G CA -0.709 44.448 45.100 0.096 0.000 0.975 384 G HN 0.165 nan 8.290 nan 0.000 0.593 404 I N -1.863 118.832 120.570 0.209 0.000 3.526 404 I HA 0.123 4.293 4.170 0.001 0.000 0.294 404 I C 1.410 177.642 176.117 0.191 0.000 1.229 404 I CA 0.220 61.614 61.300 0.157 0.000 1.408 404 I CB 0.181 38.204 38.000 0.038 0.000 1.127 404 I HN 0.019 nan 8.210 nan 0.000 0.439 405 K N 0.854 121.353 120.400 0.164 0.000 2.242 405 K HA -0.162 4.158 4.320 0.001 0.000 0.206 405 K C 1.431 178.039 176.600 0.013 0.000 1.045 405 K CA 2.123 58.406 56.287 -0.007 0.000 0.930 405 K CB -0.141 32.142 32.500 -0.361 0.000 0.726 405 K HN 0.602 nan 8.250 nan 0.000 0.462 406 W N 0.574 122.025 121.300 0.253 0.000 3.127 406 W HA 0.112 4.772 4.660 0.001 0.000 0.344 406 W C -0.067 176.651 176.519 0.333 0.000 1.151 406 W CA -0.171 57.353 57.345 0.300 0.000 1.765 406 W CB 0.349 29.945 29.460 0.227 0.000 1.085 406 W HN -0.169 nan 8.180 nan 0.000 0.596 407 T N 1.443 116.232 114.554 0.391 0.000 2.806 407 T HA 0.509 4.860 4.350 0.001 0.000 0.290 407 T C 0.466 175.039 174.700 -0.213 0.000 0.966 407 T CA -0.348 61.845 62.100 0.156 0.000 1.060 407 T CB 2.110 71.038 68.868 0.099 0.000 0.927 407 T HN -0.021 nan 8.240 nan 0.000 0.485 408 A N 4.907 127.403 122.820 -0.541 0.000 2.466 408 A HA 0.374 4.694 4.320 0.001 0.000 0.238 408 A C -1.172 175.923 177.584 -0.816 0.000 1.074 408 A CA -1.141 50.125 52.037 -1.284 0.000 0.774 408 A CB -0.211 18.306 19.000 -0.805 0.000 1.015 408 A HN 0.538 nan 8.150 nan 0.000 0.498 409 P HA -0.221 nan 4.420 nan 0.000 0.214 409 P C 1.463 178.584 177.300 -0.299 0.000 1.163 409 P CA 1.663 64.490 63.100 -0.454 0.000 0.883 409 P CB -0.012 31.464 31.700 -0.374 0.000 0.788 410 E N 0.518 120.562 120.200 -0.261 0.000 2.130 410 E HA -0.230 4.121 4.350 0.001 0.000 0.196 410 E C 1.881 178.375 176.600 -0.177 0.000 0.998 410 E CA 2.031 58.369 56.400 -0.103 0.000 0.806 410 E CB -1.249 28.387 29.700 -0.108 0.000 0.738 410 E HN 0.169 nan 8.360 nan 0.000 0.459 411 A N 1.666 124.251 122.820 -0.391 0.000 1.898 411 A HA -0.027 4.293 4.320 0.001 0.000 0.216 411 A C 2.459 179.745 177.584 -0.497 0.000 1.181 411 A CA 1.235 52.858 52.037 -0.690 0.000 0.620 411 A CB -0.586 17.719 19.000 -1.157 0.000 0.819 411 A HN 0.261 nan 8.150 nan 0.000 0.442 412 I N 0.098 120.456 120.570 -0.354 0.000 2.142 412 I HA -0.273 3.897 4.170 0.001 0.000 0.240 412 I C 2.211 178.203 176.117 -0.209 0.000 1.078 412 I CA 1.382 62.550 61.300 -0.218 0.000 1.343 412 I CB -0.466 37.420 38.000 -0.190 0.000 1.046 412 I HN 0.352 nan 8.210 nan 0.000 0.405 413 N N 0.145 118.693 118.700 -0.255 0.000 2.142 413 N HA -0.155 4.586 4.740 0.001 0.000 0.186 413 N C 1.164 176.308 175.510 -0.611 0.000 1.023 413 N CA 1.606 54.396 53.050 -0.434 0.000 0.852 413 N CB -0.140 38.044 38.487 -0.504 0.000 0.998 413 N HN 0.419 nan 8.380 nan 0.000 0.424 414 Y N -0.966 119.267 120.300 -0.111 0.000 2.612 414 Y HA 0.378 4.928 4.550 0.001 0.000 0.250 414 Y C 1.322 177.184 175.900 -0.064 0.000 1.175 414 Y CA -0.253 57.803 58.100 -0.074 0.000 1.205 414 Y CB 0.384 38.801 38.460 -0.070 0.000 1.201 414 Y HN 0.013 nan 8.280 nan 0.000 0.532 415 G N 1.000 109.796 108.800 -0.007 0.000 2.225 415 G HA2 -0.295 3.666 3.960 0.001 0.000 0.267 415 G HA3 -0.295 3.666 3.960 0.001 0.000 0.267 415 G C 0.011 174.935 174.900 0.040 0.000 1.024 415 G CA 0.657 45.780 45.100 0.038 0.000 0.784 415 G HN 0.270 nan 8.290 nan 0.000 0.507 416 T N 1.073 115.566 114.554 -0.102 0.000 2.992 416 T HA 0.492 4.842 4.350 0.001 0.000 0.299 416 T C -0.081 174.524 174.700 -0.157 0.000 1.027 416 T CA -0.037 62.032 62.100 -0.052 0.000 1.001 416 T CB 0.010 68.847 68.868 -0.050 0.000 1.005 416 T HN 0.233 nan 8.240 nan 0.000 0.599 417 F N 3.133 123.085 119.950 0.004 0.000 2.391 417 F HA 0.500 5.027 4.527 0.001 0.000 0.359 417 F C 1.277 177.074 175.800 -0.005 0.000 1.122 417 F CA -0.657 57.344 58.000 0.002 0.000 1.120 417 F CB 1.121 40.117 39.000 -0.005 0.000 1.142 417 F HN 0.465 nan 8.300 nan 0.000 0.483 418 T N -0.194 114.449 114.554 0.148 0.000 2.804 418 T HA 0.354 4.704 4.350 0.001 0.000 0.290 418 T C 0.554 175.328 174.700 0.123 0.000 1.099 418 T CA -0.665 61.494 62.100 0.098 0.000 1.011 418 T CB 1.083 69.983 68.868 0.052 0.000 1.291 418 T HN 0.324 nan 8.240 nan 0.000 0.523 419 I N 0.762 121.398 120.570 0.111 0.000 2.567 419 I HA 0.021 4.191 4.170 0.001 0.000 0.257 419 I C 1.929 178.151 176.117 0.174 0.000 1.184 419 I CA 1.445 62.856 61.300 0.184 0.000 1.451 419 I CB -0.509 37.593 38.000 0.170 0.000 1.089 419 I HN 0.511 nan 8.210 nan 0.000 0.441 420 K N -0.379 120.077 120.400 0.092 0.000 2.228 420 K HA 0.025 4.346 4.320 0.001 0.000 0.202 420 K C 2.296 178.975 176.600 0.131 0.000 1.051 420 K CA 1.113 57.437 56.287 0.061 0.000 0.960 420 K CB -0.585 31.934 32.500 0.032 0.000 0.743 420 K HN 0.357 nan 8.250 nan 0.000 0.458 421 S N 1.553 117.330 115.700 0.129 0.000 2.402 421 S HA -0.129 4.341 4.470 0.001 0.000 0.229 421 S C 1.319 176.089 174.600 0.284 0.000 1.021 421 S CA 1.269 59.546 58.200 0.128 0.000 0.974 421 S CB 0.002 63.240 63.200 0.065 0.000 0.800 421 S HN 0.159 nan 8.310 nan 0.000 0.484 422 D N 0.739 121.337 120.400 0.331 0.000 2.183 422 D HA -0.001 4.639 4.640 0.001 0.000 0.203 422 D C 2.079 178.739 176.300 0.599 0.000 0.969 422 D CA 0.774 55.051 54.000 0.461 0.000 0.842 422 D CB -0.409 40.677 40.800 0.476 0.000 0.957 422 D HN 0.292 nan 8.370 nan 0.000 0.484 423 V N 1.070 121.197 119.914 0.355 0.000 2.295 423 V HA -0.209 3.911 4.120 0.001 0.000 0.246 423 V C 2.217 178.532 176.094 0.369 0.000 1.049 423 V CA 1.377 63.716 62.300 0.064 0.000 1.024 423 V CB -0.492 31.163 31.823 -0.280 0.000 0.648 423 V HN 0.399 nan 8.190 nan 0.000 0.447 424 W N 1.202 122.637 121.300 0.224 0.000 2.338 424 W HA -0.217 4.444 4.660 0.001 0.000 0.304 424 W C 2.485 179.257 176.519 0.421 0.000 1.212 424 W CA 2.170 59.721 57.345 0.344 0.000 1.264 424 W CB -0.640 28.980 29.460 0.267 0.000 1.142 424 W HN 0.343 nan 8.180 nan 0.000 0.512 425 S N 0.781 116.928 115.700 0.744 0.000 2.383 425 S HA -0.239 4.232 4.470 0.001 0.000 0.229 425 S C 1.559 176.473 174.600 0.523 0.000 1.030 425 S CA 1.605 60.193 58.200 0.647 0.000 1.002 425 S CB -1.077 62.448 63.200 0.541 0.000 0.829 425 S HN 0.325 nan 8.310 nan 0.000 0.467 426 F N 2.655 122.818 119.950 0.355 0.000 2.171 426 F HA -0.014 4.513 4.527 0.001 0.000 0.300 426 F C 2.250 178.139 175.800 0.148 0.000 1.090 426 F CA 1.122 59.281 58.000 0.264 0.000 1.293 426 F CB -0.968 38.256 39.000 0.372 0.000 1.013 426 F HN 0.211 nan 8.300 nan 0.000 0.486 427 G N 1.040 109.900 108.800 0.100 0.000 2.418 427 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 427 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 427 G C 1.671 176.601 174.900 0.049 0.000 1.158 427 G CA 1.061 46.031 45.100 -0.218 0.000 0.771 427 G HN 0.339 nan 8.290 nan 0.000 0.545 428 I N 0.724 121.474 120.570 0.300 0.000 2.179 428 I HA -0.093 4.078 4.170 0.001 0.000 0.242 428 I C 2.705 178.872 176.117 0.083 0.000 1.088 428 I CA 0.767 62.161 61.300 0.157 0.000 1.357 428 I CB -1.181 36.844 38.000 0.042 0.000 1.051 428 I HN 0.173 nan 8.210 nan 0.000 0.409 429 L N 0.383 121.683 121.223 0.128 0.000 2.079 429 L HA -0.220 4.120 4.340 0.001 0.000 0.210 429 L C 2.592 179.378 176.870 -0.140 0.000 1.081 429 L CA 1.270 56.150 54.840 0.065 0.000 0.752 429 L CB -0.139 41.933 42.059 0.022 0.000 0.896 429 L HN 0.157 nan 8.230 nan 0.000 0.433 430 L N -0.649 120.368 121.223 -0.344 0.000 2.079 430 L HA -0.236 4.104 4.340 0.001 0.000 0.210 430 L C 2.731 179.494 176.870 -0.178 0.000 1.081 430 L CA 1.899 56.525 54.840 -0.357 0.000 0.752 430 L CB -1.138 40.640 42.059 -0.469 0.000 0.896 430 L HN 0.514 nan 8.230 nan 0.000 0.433 431 T N -3.185 111.309 114.554 -0.098 0.000 2.788 431 T HA -0.208 4.143 4.350 0.001 0.000 0.268 431 T C 1.585 176.265 174.700 -0.033 0.000 1.044 431 T CA 1.324 63.397 62.100 -0.045 0.000 1.139 431 T CB -0.283 68.574 68.868 -0.019 0.000 0.867 431 T HN 0.388 nan 8.240 nan 0.000 0.454 432 E N 0.803 121.001 120.200 -0.004 0.000 2.077 432 E HA -0.030 4.321 4.350 0.001 0.000 0.193 432 E C 2.230 178.827 176.600 -0.006 0.000 0.989 432 E CA 1.339 57.765 56.400 0.042 0.000 0.800 432 E CB -0.322 29.459 29.700 0.135 0.000 0.746 432 E HN 0.562 nan 8.360 nan 0.000 0.452 433 I N 0.958 121.494 120.570 -0.057 0.000 2.226 433 I HA -0.205 3.965 4.170 0.001 0.000 0.245 433 I C 2.433 178.445 176.117 -0.177 0.000 1.100 433 I CA 0.963 62.194 61.300 -0.115 0.000 1.374 433 I CB -0.175 37.750 38.000 -0.125 0.000 1.057 433 I HN 0.088 nan 8.210 nan 0.000 0.413 434 V N -2.320 117.525 119.914 -0.114 0.000 3.623 434 V HA 0.016 4.137 4.120 0.001 0.000 0.271 434 V C 1.709 177.838 176.094 0.058 0.000 1.248 434 V CA 1.333 63.592 62.300 -0.069 0.000 1.156 434 V CB -1.012 30.779 31.823 -0.053 0.000 0.870 434 V HN 0.516 nan 8.190 nan 0.000 0.453 435 T N -3.942 110.652 114.554 0.067 0.000 3.054 435 T HA 0.218 4.569 4.350 0.001 0.000 0.255 435 T C 0.520 175.359 174.700 0.232 0.000 1.035 435 T CA 0.443 62.624 62.100 0.134 0.000 0.941 435 T CB -0.499 68.402 68.868 0.055 0.000 1.026 435 T HN 0.553 nan 8.240 nan 0.000 0.533 436 H N 0.915 119.978 119.070 -0.011 0.000 2.826 436 H HA -0.020 4.537 4.556 0.001 0.000 0.306 436 H C 1.371 176.698 175.328 -0.003 0.000 1.235 436 H CA 0.988 57.026 56.048 -0.017 0.000 1.150 436 H CB -1.762 27.977 29.762 -0.039 0.000 1.409 436 H HN 0.860 nan 8.280 nan 0.000 0.420 437 G N -3.049 105.805 108.800 0.090 0.000 2.211 437 G HA2 -0.067 3.893 3.960 0.001 0.000 0.201 437 G HA3 -0.067 3.893 3.960 0.001 0.000 0.201 437 G C 0.617 175.574 174.900 0.096 0.000 0.997 437 G CA 0.165 45.320 45.100 0.092 0.000 0.652 437 G HN 0.895 nan 8.290 nan 0.000 0.500 438 R N 0.105 120.653 120.500 0.079 0.000 2.640 438 R HA 0.652 4.993 4.340 0.001 0.000 0.270 438 R C 0.704 177.046 176.300 0.070 0.000 1.024 438 R CA 0.552 56.690 56.100 0.063 0.000 1.085 438 R CB 0.005 30.328 30.300 0.038 0.000 0.963 438 R HN 1.594 nan 8.270 nan 0.000 0.426 439 I N 3.888 124.500 120.570 0.071 0.000 2.588 439 I HA 0.284 4.454 4.170 0.001 0.000 0.283 439 I C -1.759 174.336 176.117 -0.036 0.000 1.119 439 I CA -1.692 59.648 61.300 0.067 0.000 1.419 439 I CB 1.335 39.387 38.000 0.087 0.000 1.394 439 I HN 0.641 nan 8.210 nan 0.000 0.562 440 P HA 0.074 nan 4.420 nan 0.000 0.272 440 P C -1.179 176.029 177.300 -0.153 0.000 1.230 440 P CA 0.227 63.145 63.100 -0.303 0.000 0.788 440 P CB 0.109 31.470 31.700 -0.565 0.000 0.949 441 Y N -2.915 117.319 120.300 -0.110 0.000 3.027 441 Y HA -0.145 4.405 4.550 0.001 0.000 0.195 441 Y C -1.778 174.101 175.900 -0.034 0.000 1.381 441 Y CA -0.237 57.834 58.100 -0.048 0.000 1.015 441 Y CB -3.049 35.369 38.460 -0.070 0.000 1.329 441 Y HN 0.389 nan 8.280 nan 0.000 0.462 442 P HA 0.158 nan 4.420 nan 0.000 0.258 442 P C 1.160 178.489 177.300 0.047 0.000 1.172 442 P CA 2.285 65.409 63.100 0.041 0.000 0.762 442 P CB 0.489 32.202 31.700 0.021 0.000 0.764 443 G N 2.592 111.414 108.800 0.036 0.000 2.268 443 G HA2 -0.265 3.696 3.960 0.001 0.000 0.240 443 G HA3 -0.265 3.696 3.960 0.001 0.000 0.240 443 G C 0.152 175.058 174.900 0.011 0.000 1.010 443 G CA -0.230 44.883 45.100 0.021 0.000 0.618 443 G HN 0.470 nan 8.290 nan 0.000 0.516 444 M N 2.549 122.162 119.600 0.022 0.000 2.216 444 M HA 0.466 4.947 4.480 0.001 0.000 0.356 444 M C 1.167 177.456 176.300 -0.018 0.000 1.205 444 M CA 0.198 55.490 55.300 -0.015 0.000 1.122 444 M CB 1.214 33.795 32.600 -0.033 0.000 1.571 444 M HN 0.411 nan 8.290 nan 0.000 0.464 445 T N -1.420 113.112 114.554 -0.038 0.000 2.788 445 T HA 0.245 4.596 4.350 0.001 0.000 0.280 445 T C 0.977 175.644 174.700 -0.055 0.000 0.984 445 T CA -0.816 61.267 62.100 -0.029 0.000 0.972 445 T CB 0.682 69.534 68.868 -0.027 0.000 1.039 445 T HN 0.565 nan 8.240 nan 0.000 0.530 446 N N 1.625 120.303 118.700 -0.037 0.000 2.104 446 N HA 0.012 4.753 4.740 0.001 0.000 0.190 446 N C -0.044 175.417 175.510 -0.082 0.000 1.024 446 N CA 1.865 54.882 53.050 -0.054 0.000 0.853 446 N CB -1.984 36.495 38.487 -0.012 0.000 1.008 446 N HN 0.737 nan 8.380 nan 0.000 0.424 447 P HA -0.100 nan 4.420 nan 0.000 0.216 447 P C 1.480 178.722 177.300 -0.097 0.000 1.150 447 P CA 1.525 64.583 63.100 -0.070 0.000 0.837 447 P CB -0.071 31.598 31.700 -0.052 0.000 0.786 448 E N -0.930 119.206 120.200 -0.107 0.000 2.072 448 E HA -0.101 4.250 4.350 0.001 0.000 0.191 448 E C 2.119 178.600 176.600 -0.199 0.000 0.985 448 E CA 1.121 57.438 56.400 -0.138 0.000 0.801 448 E CB -0.498 29.127 29.700 -0.125 0.000 0.750 448 E HN 0.207 nan 8.360 nan 0.000 0.452 449 V N 1.166 120.934 119.914 -0.243 0.000 2.515 449 V HA -0.220 3.900 4.120 0.001 0.000 0.250 449 V C 2.168 178.093 176.094 -0.282 0.000 1.058 449 V CA 1.124 63.186 62.300 -0.397 0.000 1.064 449 V CB -0.263 31.198 31.823 -0.605 0.000 0.675 449 V HN 0.176 nan 8.190 nan 0.000 0.461 450 I N 0.516 120.972 120.570 -0.191 0.000 2.179 450 I HA -0.272 3.898 4.170 0.001 0.000 0.242 450 I C 2.903 178.951 176.117 -0.114 0.000 1.088 450 I CA 2.281 63.498 61.300 -0.138 0.000 1.357 450 I CB -0.796 37.141 38.000 -0.105 0.000 1.051 450 I HN 0.401 nan 8.210 nan 0.000 0.409 451 Q N 0.203 119.936 119.800 -0.113 0.000 1.993 451 Q HA -0.284 4.057 4.340 0.001 0.000 0.202 451 Q C 2.039 177.989 176.000 -0.084 0.000 0.984 451 Q CA 2.300 58.048 55.803 -0.092 0.000 0.837 451 Q CB -1.667 27.014 28.738 -0.096 0.000 0.902 451 Q HN 0.622 nan 8.270 nan 0.000 0.423 452 N N 0.256 118.880 118.700 -0.126 0.000 2.094 452 N HA -0.107 4.633 4.740 0.001 0.000 0.191 452 N C 1.549 177.093 175.510 0.056 0.000 1.023 452 N CA 1.405 54.396 53.050 -0.100 0.000 0.857 452 N CB -0.236 38.062 38.487 -0.314 0.000 1.013 452 N HN 0.367 nan 8.380 nan 0.000 0.426 453 L N 1.635 122.869 121.223 0.018 0.000 2.017 453 L HA -0.149 4.192 4.340 0.001 0.000 0.208 453 L C 1.995 178.889 176.870 0.040 0.000 1.073 453 L CA 1.595 56.468 54.840 0.056 0.000 0.745 453 L CB -1.056 40.995 42.059 -0.013 0.000 0.894 453 L HN 0.428 nan 8.230 nan 0.000 0.432 454 E N -1.071 119.127 120.200 -0.004 0.000 2.510 454 E HA -0.254 4.096 4.350 0.001 0.000 0.202 454 E C 1.867 178.477 176.600 0.017 0.000 1.072 454 E CA 0.782 57.179 56.400 -0.005 0.000 0.883 454 E CB -0.269 29.414 29.700 -0.028 0.000 0.818 454 E HN 0.390 nan 8.360 nan 0.000 0.548 455 R N -0.308 120.216 120.500 0.040 0.000 2.437 455 R HA 0.135 4.476 4.340 0.001 0.000 0.257 455 R C 0.895 177.248 176.300 0.090 0.000 0.927 455 R CA 0.673 56.805 56.100 0.054 0.000 1.078 455 R CB 0.517 30.843 30.300 0.045 0.000 1.161 455 R HN 0.297 nan 8.270 nan 0.000 0.529 456 G N 0.217 109.080 108.800 0.105 0.000 2.143 456 G HA2 -0.356 3.604 3.960 0.001 0.000 0.249 456 G HA3 -0.356 3.604 3.960 0.001 0.000 0.249 456 G C -0.209 174.778 174.900 0.145 0.000 0.981 456 G CA 0.329 45.499 45.100 0.117 0.000 0.665 456 G HN 0.409 nan 8.290 nan 0.000 0.528 457 Y N 1.863 122.189 120.300 0.045 0.000 2.480 457 Y HA 0.577 5.128 4.550 0.001 0.000 0.338 457 Y C 0.669 176.606 175.900 0.061 0.000 1.220 457 Y CA -0.135 57.994 58.100 0.049 0.000 1.430 457 Y CB 0.546 39.022 38.460 0.026 0.000 1.311 457 Y HN 0.221 nan 8.280 nan 0.000 0.575 458 R N 5.470 125.496 120.500 -0.790 0.000 2.725 458 R HA 0.288 4.629 4.340 0.001 0.000 0.277 458 R C -0.901 174.883 176.300 -0.860 0.000 0.987 458 R CA -1.226 54.517 56.100 -0.594 0.000 0.901 458 R CB 1.937 32.113 30.300 -0.207 0.000 1.207 458 R HN 0.894 nan 8.270 nan 0.000 0.463 459 M N 1.758 120.986 119.600 -0.620 0.000 2.248 459 M HA -0.006 4.474 4.480 0.001 0.000 0.343 459 M C 0.099 176.376 176.300 -0.039 0.000 1.243 459 M CA 0.381 55.458 55.300 -0.371 0.000 1.025 459 M CB 0.554 32.835 32.600 -0.532 0.000 1.759 459 M HN 0.193 nan 8.290 nan 0.000 0.452 460 V N 5.245 125.145 119.914 -0.023 0.000 2.924 460 V HA 0.109 4.229 4.120 0.001 0.000 0.305 460 V C 0.765 176.792 176.094 -0.111 0.000 1.073 460 V CA -0.243 62.049 62.300 -0.013 0.000 1.098 460 V CB 1.147 32.975 31.823 0.007 0.000 1.000 460 V HN 0.759 nan 8.190 nan 0.000 0.484 461 R N 3.985 124.178 120.500 -0.513 0.000 2.458 461 R HA 0.128 4.468 4.340 0.001 0.000 0.303 461 R C -2.349 173.779 176.300 -0.287 0.000 1.013 461 R CA -1.034 54.609 56.100 -0.762 0.000 1.026 461 R CB 0.420 30.010 30.300 -1.183 0.000 0.948 461 R HN 0.473 nan 8.270 nan 0.000 0.417 462 P HA 0.041 nan 4.420 nan 0.000 0.269 462 P C -0.966 176.290 177.300 -0.074 0.000 1.215 462 P CA -0.149 62.906 63.100 -0.074 0.000 0.780 462 P CB 0.535 32.216 31.700 -0.032 0.000 0.898 463 D N 1.510 121.882 120.400 -0.045 0.000 2.419 463 D HA -0.031 4.610 4.640 0.001 0.000 0.236 463 D C 0.633 176.925 176.300 -0.014 0.000 1.165 463 D CA 0.656 54.636 54.000 -0.033 0.000 0.882 463 D CB -0.252 40.536 40.800 -0.021 0.000 1.201 463 D HN 0.323 nan 8.370 nan 0.000 0.443 464 N N -0.392 118.303 118.700 -0.007 0.000 2.696 464 N HA -0.229 4.512 4.740 0.001 0.000 0.249 464 N C -0.660 174.865 175.510 0.025 0.000 1.090 464 N CA 0.456 53.516 53.050 0.016 0.000 0.716 464 N CB -1.650 36.854 38.487 0.029 0.000 1.020 464 N HN 0.364 nan 8.380 nan 0.000 0.548 465 C N 1.032 120.333 119.300 0.001 0.000 2.281 465 C HA 0.465 4.925 4.460 0.001 0.000 0.325 465 C C -1.969 173.040 174.990 0.031 0.000 1.282 465 C CA -1.810 57.210 59.018 0.003 0.000 1.640 465 C CB 0.167 27.894 27.740 -0.022 0.000 2.288 465 C HN 0.161 nan 8.230 nan 0.000 0.507 466 P HA 0.040 nan 4.420 nan 0.000 0.267 466 P C 0.557 177.940 177.300 0.138 0.000 1.201 466 P CA 0.581 63.769 63.100 0.147 0.000 0.775 466 P CB 0.563 32.435 31.700 0.288 0.000 0.854 467 E N 2.578 122.853 120.200 0.126 0.000 2.106 467 E HA -0.204 4.146 4.350 0.001 0.000 0.192 467 E C 2.089 178.780 176.600 0.152 0.000 0.984 467 E CA 2.159 58.636 56.400 0.128 0.000 0.806 467 E CB -0.726 29.024 29.700 0.083 0.000 0.750 467 E HN 0.490 nan 8.360 nan 0.000 0.458 468 E N 0.611 120.908 120.200 0.161 0.000 2.106 468 E HA -0.105 4.245 4.350 0.001 0.000 0.192 468 E C 1.962 178.696 176.600 0.223 0.000 0.984 468 E CA 1.304 57.798 56.400 0.156 0.000 0.806 468 E CB -1.022 28.714 29.700 0.059 0.000 0.750 468 E HN 0.287 nan 8.360 nan 0.000 0.458 469 L N -0.770 120.606 121.223 0.255 0.000 2.093 469 L HA -0.025 4.316 4.340 0.001 0.000 0.208 469 L C 2.470 179.315 176.870 -0.042 0.000 1.085 469 L CA 1.995 56.830 54.840 -0.008 0.000 0.755 469 L CB -0.549 41.375 42.059 -0.225 0.000 0.904 469 L HN 0.509 nan 8.230 nan 0.000 0.435 470 Y N -0.372 119.865 120.300 -0.104 0.000 2.242 470 Y HA -0.216 4.334 4.550 0.001 0.000 0.291 470 Y C 2.430 178.215 175.900 -0.191 0.000 1.137 470 Y CA 1.614 59.619 58.100 -0.157 0.000 1.181 470 Y CB -0.119 38.289 38.460 -0.088 0.000 0.989 470 Y HN 0.290 nan 8.280 nan 0.000 0.527 471 Q N -0.374 119.320 119.800 -0.176 0.000 2.230 471 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 471 Q C 2.307 178.145 176.000 -0.271 0.000 0.963 471 Q CA 0.973 56.624 55.803 -0.253 0.000 0.866 471 Q CB -0.567 28.118 28.738 -0.087 0.000 0.931 471 Q HN 0.514 nan 8.270 nan 0.000 0.452 472 L N 0.149 121.248 121.223 -0.207 0.000 2.056 472 L HA -0.101 4.240 4.340 0.001 0.000 0.207 472 L C 2.099 178.737 176.870 -0.385 0.000 1.078 472 L CA 1.483 56.212 54.840 -0.186 0.000 0.749 472 L CB -0.360 41.637 42.059 -0.104 0.000 0.901 472 L HN 0.157 nan 8.230 nan 0.000 0.433 473 M N -1.479 117.760 119.600 -0.601 0.000 2.117 473 M HA -0.172 4.309 4.480 0.001 0.000 0.262 473 M C 2.195 177.611 176.300 -1.473 0.000 1.065 473 M CA 1.308 55.938 55.300 -1.117 0.000 1.114 473 M CB -0.435 31.403 32.600 -1.271 0.000 1.361 473 M HN 0.093 nan 8.290 nan 0.000 0.408 474 R N 0.632 120.529 120.500 -1.004 0.000 2.096 474 R HA -0.004 4.336 4.340 0.001 0.000 0.235 474 R C 2.099 178.173 176.300 -0.378 0.000 1.127 474 R CA 1.174 56.901 56.100 -0.622 0.000 0.968 474 R CB -0.984 29.025 30.300 -0.484 0.000 0.861 474 R HN 0.454 nan 8.270 nan 0.000 0.440 475 L N -0.234 120.784 121.223 -0.341 0.000 2.046 475 L HA -0.209 4.132 4.340 0.001 0.000 0.208 475 L C 2.430 179.193 176.870 -0.178 0.000 1.077 475 L CA 1.101 55.828 54.840 -0.189 0.000 0.747 475 L CB -0.394 41.590 42.059 -0.124 0.000 0.896 475 L HN 0.197 nan 8.230 nan 0.000 0.432 476 C N -1.166 117.939 119.300 -0.325 0.000 2.419 476 C HA -0.154 4.306 4.460 0.001 0.000 0.283 476 C C 1.622 176.559 174.990 -0.087 0.000 1.373 476 C CA 0.079 58.951 59.018 -0.244 0.000 1.781 476 C CB -1.090 26.417 27.740 -0.387 0.000 1.886 476 C HN 0.642 nan 8.230 nan 0.000 0.520 477 W N 0.883 122.008 121.300 -0.292 0.000 3.067 477 W HA 0.314 4.975 4.660 0.001 0.000 0.417 477 W C 0.431 176.957 176.519 0.012 0.000 1.029 477 W CA -1.085 55.981 57.345 -0.464 0.000 1.992 477 W CB -0.779 28.174 29.460 -0.845 0.000 1.122 477 W HN 0.136 nan 8.180 nan 0.000 0.681 478 K N 1.158 121.710 120.400 0.253 0.000 2.412 478 K HA -0.037 4.283 4.320 0.001 0.000 0.281 478 K C 1.235 178.014 176.600 0.298 0.000 1.027 478 K CA 0.163 56.572 56.287 0.203 0.000 0.989 478 K CB 1.469 34.028 32.500 0.098 0.000 0.935 478 K HN 0.012 nan 8.250 nan 0.000 0.475 479 E N 3.379 123.719 120.200 0.233 0.000 2.048 479 E HA -0.211 4.139 4.350 0.001 0.000 0.202 479 E C -0.177 176.486 176.600 0.105 0.000 1.021 479 E CA 1.633 58.141 56.400 0.179 0.000 0.825 479 E CB 0.123 29.888 29.700 0.109 0.000 0.756 479 E HN 0.347 nan 8.360 nan 0.000 0.454 480 R N 0.512 121.056 120.500 0.073 0.000 2.404 480 R HA 0.049 4.389 4.340 0.001 0.000 0.315 480 R C -1.807 174.520 176.300 0.045 0.000 1.032 480 R CA -0.874 55.246 56.100 0.034 0.000 0.992 480 R CB 0.437 30.746 30.300 0.016 0.000 0.959 480 R HN 0.212 nan 8.270 nan 0.000 0.428 481 P HA -0.253 nan 4.420 nan 0.000 0.216 481 P C 0.885 178.193 177.300 0.014 0.000 1.153 481 P CA 1.198 64.316 63.100 0.031 0.000 0.858 481 P CB 0.207 31.906 31.700 -0.002 0.000 0.789 482 E N -0.652 119.545 120.200 -0.005 0.000 2.478 482 E HA -0.165 4.186 4.350 0.001 0.000 0.198 482 E C 0.758 177.342 176.600 -0.028 0.000 1.046 482 E CA 1.074 57.462 56.400 -0.020 0.000 0.870 482 E CB -1.027 28.659 29.700 -0.025 0.000 0.818 482 E HN 0.260 nan 8.360 nan 0.000 0.527 483 D N 0.664 121.056 120.400 -0.013 0.000 2.333 483 D HA 0.047 4.687 4.640 0.001 0.000 0.208 483 D C 0.200 176.478 176.300 -0.037 0.000 0.984 483 D CA 0.141 54.127 54.000 -0.024 0.000 0.873 483 D CB 0.162 40.961 40.800 -0.002 0.000 0.935 483 D HN 0.064 nan 8.370 nan 0.000 0.521 484 R N 1.532 122.022 120.500 -0.018 0.000 2.490 484 R HA 0.196 4.536 4.340 0.001 0.000 0.280 484 R C -2.042 174.198 176.300 -0.100 0.000 1.077 484 R CA -1.013 55.066 56.100 -0.035 0.000 1.065 484 R CB 0.509 30.819 30.300 0.017 0.000 1.003 484 R HN 0.029 nan 8.270 nan 0.000 0.470 485 P HA 0.009 nan 4.420 nan 0.000 0.273 485 P C -0.657 176.540 177.300 -0.172 0.000 1.250 485 P CA -0.328 62.685 63.100 -0.145 0.000 0.793 485 P CB 0.567 32.251 31.700 -0.027 0.000 1.011 486 T N -2.275 112.215 114.554 -0.107 0.000 2.913 486 T HA 0.242 4.593 4.350 0.001 0.000 0.287 486 T C 1.028 175.660 174.700 -0.114 0.000 1.008 486 T CA -0.327 61.706 62.100 -0.112 0.000 1.067 486 T CB -0.017 68.849 68.868 -0.003 0.000 0.996 486 T HN 0.100 nan 8.240 nan 0.000 0.513 487 F N 0.498 120.426 119.950 -0.037 0.000 2.269 487 F HA 0.050 4.577 4.527 0.001 0.000 0.301 487 F C 2.216 177.964 175.800 -0.087 0.000 1.082 487 F CA 1.162 59.083 58.000 -0.131 0.000 1.360 487 F CB -0.643 38.256 39.000 -0.167 0.000 1.041 487 F HN 0.714 nan 8.300 nan 0.000 0.512 488 D N -1.112 119.373 120.400 0.141 0.000 2.117 488 D HA -0.265 4.375 4.640 0.001 0.000 0.198 488 D C 2.159 178.510 176.300 0.085 0.000 0.982 488 D CA 1.118 55.177 54.000 0.097 0.000 0.828 488 D CB -0.312 40.543 40.800 0.091 0.000 0.967 488 D HN 0.319 nan 8.370 nan 0.000 0.464 489 Y N 0.642 120.932 120.300 -0.016 0.000 2.242 489 Y HA -0.058 4.492 4.550 0.001 0.000 0.291 489 Y C 1.875 177.763 175.900 -0.021 0.000 1.137 489 Y CA 1.319 59.405 58.100 -0.024 0.000 1.181 489 Y CB -0.244 38.189 38.460 -0.046 0.000 0.989 489 Y HN 0.015 nan 8.280 nan 0.000 0.527 490 L N 0.017 121.220 121.223 -0.033 0.000 2.046 490 L HA -0.217 4.123 4.340 0.001 0.000 0.208 490 L C 2.808 179.623 176.870 -0.092 0.000 1.077 490 L CA 1.766 56.554 54.840 -0.085 0.000 0.747 490 L CB -0.618 41.399 42.059 -0.070 0.000 0.896 490 L HN 0.153 nan 8.230 nan 0.000 0.432 491 R N -0.204 120.261 120.500 -0.059 0.000 2.070 491 R HA -0.203 4.138 4.340 0.001 0.000 0.233 491 R C 2.554 178.822 176.300 -0.053 0.000 1.137 491 R CA 1.939 58.020 56.100 -0.031 0.000 0.945 491 R CB -0.395 29.901 30.300 -0.006 0.000 0.845 491 R HN 0.231 nan 8.270 nan 0.000 0.430 492 S N -0.186 115.460 115.700 -0.090 0.000 2.365 492 S HA -0.117 4.354 4.470 0.001 0.000 0.225 492 S C 1.969 176.479 174.600 -0.150 0.000 1.039 492 S CA 1.674 59.811 58.200 -0.106 0.000 1.033 492 S CB -0.229 62.902 63.200 -0.115 0.000 0.887 492 S HN 0.281 nan 8.310 nan 0.000 0.447 493 V N 1.725 121.475 119.914 -0.274 0.000 2.427 493 V HA -0.081 4.039 4.120 0.001 0.000 0.248 493 V C 2.349 178.415 176.094 -0.046 0.000 1.051 493 V CA 1.656 63.818 62.300 -0.231 0.000 1.048 493 V CB -0.637 30.961 31.823 -0.375 0.000 0.666 493 V HN 0.467 nan 8.190 nan 0.000 0.456 494 L N -0.481 120.724 121.223 -0.030 0.000 2.156 494 L HA -0.113 4.227 4.340 0.001 0.000 0.208 494 L C 2.522 179.419 176.870 0.045 0.000 1.095 494 L CA 1.386 56.235 54.840 0.014 0.000 0.770 494 L CB -0.531 41.539 42.059 0.019 0.000 0.914 494 L HN 0.364 nan 8.230 nan 0.000 0.439 495 E N -0.013 120.206 120.200 0.031 0.000 2.107 495 E HA -0.170 4.180 4.350 0.001 0.000 0.191 495 E C 0.907 177.545 176.600 0.064 0.000 0.982 495 E CA 0.975 57.406 56.400 0.052 0.000 0.809 495 E CB 0.039 29.759 29.700 0.034 0.000 0.756 495 E HN 0.472 nan 8.360 nan 0.000 0.459 496 D N -0.144 120.273 120.400 0.027 0.000 2.328 496 D HA -0.015 4.625 4.640 0.001 0.000 0.221 496 D C 1.153 177.434 176.300 -0.031 0.000 1.072 496 D CA -0.061 53.942 54.000 0.006 0.000 0.850 496 D CB -0.090 40.690 40.800 -0.033 0.000 0.922 496 D HN 0.047 nan 8.370 nan 0.000 0.516 497 F N 0.823 120.657 119.950 -0.194 0.000 2.087 497 F HA -0.245 4.282 4.527 0.001 0.000 0.299 497 F C 1.070 176.584 175.800 -0.477 0.000 1.100 497 F CA 1.410 59.169 58.000 -0.401 0.000 1.226 497 F CB -0.089 38.539 39.000 -0.621 0.000 0.983 497 F HN -0.133 nan 8.300 nan 0.000 0.479 498 F N 0.806 120.818 119.950 0.102 0.000 2.819 498 F HA 0.271 4.798 4.527 0.001 0.000 0.294 498 F C 0.810 176.605 175.800 -0.008 0.000 1.166 498 F CA -0.313 57.702 58.000 0.025 0.000 1.374 498 F CB -1.254 37.808 39.000 0.103 0.000 0.956 498 F HN -0.230 nan 8.300 nan 0.000 0.509 499 T N 0.000 114.592 114.554 0.063 0.000 3.816 499 T HA 0.000 4.350 4.350 0.001 0.000 0.228 499 T CA 0.000 62.126 62.100 0.043 0.000 1.349 499 T CB 0.000 68.879 68.868 0.018 0.000 0.612 499 T HN 0.000 nan 8.240 nan 0.000 0.658