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 3en5_1_A DATA FIRST_RESID 260 DATA SEQUENCE WEIPRESLRL EVKLGQGXFG EVWMGTWNGT TRVAIKTLXX XXXXXXXXXX DATA SEQUENCE XXQVMKKLRH EKLVQLYAVV SEEPIYIVTE YMSKGSLLDF LKGEMGKYLR DATA SEQUENCE LPQLVDMAAQ IASGMAYVER MNYVHRDLRA ANILVGENLV CKVAXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXPIKWT APEAALYGRF TIKSDVWSFG ILLTELTTKG DATA SEQUENCE RVPYPGMVNR EVLDQVERGY RMPCPPECPE SLHDLMCQCW RKDPEERPTF DATA SEQUENCE EYLQAFLEDY FTSTEPQYQP GENL 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 260 W HA 0.000 nan 4.660 nan 0.000 0.303 260 W C 0.000 176.536 176.519 0.029 0.000 1.175 260 W CA 0.000 57.369 57.345 0.040 0.000 1.226 260 W CB 0.000 29.474 29.460 0.023 0.000 1.126 261 E N 2.916 123.276 120.200 0.266 0.000 2.376 261 E HA 0.331 4.625 4.350 -0.092 0.000 0.266 261 E C -0.143 176.543 176.600 0.144 0.000 1.009 261 E CA 0.307 56.805 56.400 0.163 0.000 0.902 261 E CB 0.245 30.019 29.700 0.123 0.000 0.972 261 E HN 0.199 nan 8.360 nan 0.000 0.439 262 I N 1.375 122.015 120.570 0.117 0.000 2.785 262 I HA 0.655 4.770 4.170 -0.092 0.000 0.302 262 I C -2.362 173.807 176.117 0.087 0.000 1.069 262 I CA -2.756 58.628 61.300 0.140 0.000 1.045 262 I CB 2.061 40.177 38.000 0.193 0.000 1.236 262 I HN 0.326 nan 8.210 nan 0.000 0.429 263 P HA 0.282 nan 4.420 nan 0.000 0.275 263 P C -0.004 177.298 177.300 0.003 0.000 1.227 263 P CA -0.299 62.825 63.100 0.041 0.000 0.781 263 P CB 1.230 32.955 31.700 0.041 0.000 0.906 264 R N 1.721 122.194 120.500 -0.045 0.000 2.133 264 R HA -0.169 4.115 4.340 -0.092 0.000 0.247 264 R C 1.856 178.084 176.300 -0.119 0.000 1.151 264 R CA 1.659 57.680 56.100 -0.131 0.000 0.971 264 R CB -0.157 30.062 30.300 -0.135 0.000 0.866 264 R HN 0.637 nan 8.270 nan 0.000 0.447 265 E N 0.584 120.749 120.200 -0.058 0.000 2.511 265 E HA -0.072 4.223 4.350 -0.092 0.000 0.196 265 E C 1.011 177.605 176.600 -0.010 0.000 1.066 265 E CA 1.104 57.478 56.400 -0.044 0.000 0.871 265 E CB 0.123 29.806 29.700 -0.029 0.000 0.863 265 E HN 0.291 nan 8.360 nan 0.000 0.520 266 S N 0.284 116.002 115.700 0.031 0.000 2.603 266 S HA 0.142 4.557 4.470 -0.092 0.000 0.220 266 S C 0.928 175.617 174.600 0.149 0.000 0.967 266 S CA -0.268 57.998 58.200 0.109 0.000 0.920 266 S CB -0.236 63.099 63.200 0.225 0.000 0.773 266 S HN 0.154 nan 8.310 nan 0.000 0.529 267 L N 1.610 122.856 121.223 0.038 0.000 2.322 267 L HA 0.756 5.041 4.340 -0.092 0.000 0.281 267 L C 0.325 177.168 176.870 -0.044 0.000 1.014 267 L CA -0.714 54.130 54.840 0.007 0.000 0.815 267 L CB 1.812 43.799 42.059 -0.120 0.000 1.247 267 L HN 0.257 nan 8.230 nan 0.000 0.421 268 R N 3.379 123.873 120.500 -0.008 0.000 2.513 268 R HA 0.717 5.001 4.340 -0.092 0.000 0.301 268 R C -1.469 174.815 176.300 -0.026 0.000 0.968 268 R CA -0.612 55.467 56.100 -0.035 0.000 0.872 268 R CB 1.299 31.594 30.300 -0.008 0.000 1.177 268 R HN 0.468 nan 8.270 nan 0.000 0.444 269 L N 2.548 123.711 121.223 -0.100 0.000 2.255 269 L HA 0.371 4.655 4.340 -0.092 0.000 0.289 269 L C 0.962 177.893 176.870 0.102 0.000 1.046 269 L CA 0.010 54.793 54.840 -0.094 0.000 0.816 269 L CB 1.665 43.368 42.059 -0.593 0.000 1.197 269 L HN 0.946 nan 8.230 nan 0.000 0.427 270 E N 1.718 122.116 120.200 0.330 0.000 2.110 270 E HA 0.191 4.486 4.350 -0.092 0.000 0.193 270 E C -0.438 176.413 176.600 0.417 0.000 0.950 270 E CA 0.447 57.026 56.400 0.298 0.000 0.840 270 E CB 0.650 30.434 29.700 0.140 0.000 0.809 270 E HN 0.300 nan 8.360 nan 0.000 0.465 271 V N 0.998 121.130 119.914 0.363 0.000 2.760 271 V HA 0.438 4.502 4.120 -0.092 0.000 0.309 271 V C -0.273 175.546 176.094 -0.459 0.000 1.077 271 V CA -1.001 61.293 62.300 -0.010 0.000 0.910 271 V CB 1.408 33.226 31.823 -0.009 0.000 1.008 271 V HN 0.143 nan 8.190 nan 0.000 0.424 272 K N 3.189 122.992 120.400 -0.994 0.000 2.322 272 K HA 0.665 4.930 4.320 -0.092 0.000 0.283 272 K C 0.207 176.489 176.600 -0.530 0.000 1.042 272 K CA -0.023 55.510 56.287 -1.257 0.000 0.958 272 K CB 0.397 32.233 32.500 -1.107 0.000 0.984 272 K HN 0.741 nan 8.250 nan 0.000 0.473 273 L N 0.665 121.659 121.223 -0.382 0.000 2.500 273 L HA 0.360 4.645 4.340 -0.092 0.000 0.219 273 L C 1.216 178.007 176.870 -0.130 0.000 1.057 273 L CA 0.436 55.179 54.840 -0.161 0.000 0.854 273 L CB 0.894 42.926 42.059 -0.044 0.000 1.078 273 L HN 0.882 nan 8.230 nan 0.000 0.480 274 G N -1.044 107.669 108.800 -0.146 0.000 2.623 274 G HA2 0.631 4.535 3.960 -0.092 0.000 0.290 274 G HA3 0.631 4.535 3.960 -0.092 0.000 0.290 274 G C -1.839 173.014 174.900 -0.078 0.000 1.437 274 G CA 0.336 45.382 45.100 -0.091 0.000 0.798 274 G HN 0.019 nan 8.290 nan 0.000 0.488 275 Q N -1.563 118.209 119.800 -0.047 0.000 2.522 275 Q HA 0.979 5.264 4.340 -0.092 0.000 0.285 275 Q C 0.231 176.222 176.000 -0.015 0.000 0.982 275 Q CA 0.254 56.044 55.803 -0.020 0.000 0.805 275 Q CB 1.288 30.015 28.738 -0.018 0.000 1.457 275 Q HN 2.884 nan 8.270 nan 0.000 0.394 279 G N -0.274 108.515 108.800 -0.018 0.000 2.344 279 G HA2 0.519 4.424 3.960 -0.092 0.000 0.282 279 G HA3 0.519 4.424 3.960 -0.092 0.000 0.282 279 G C -1.841 173.073 174.900 0.023 0.000 1.281 279 G CA 0.222 45.315 45.100 -0.012 0.000 0.877 279 G HN 0.774 nan 8.290 nan 0.000 0.494 280 E N -1.662 118.575 120.200 0.062 0.000 2.393 280 E HA 0.642 4.937 4.350 -0.092 0.000 0.273 280 E C -1.214 175.480 176.600 0.156 0.000 0.918 280 E CA -0.902 55.570 56.400 0.120 0.000 0.773 280 E CB 3.131 32.990 29.700 0.265 0.000 1.275 280 E HN 0.375 nan 8.360 nan 0.000 0.451 281 V N 1.585 121.559 119.914 0.100 0.000 2.448 281 V HA 0.427 4.492 4.120 -0.092 0.000 0.295 281 V C -1.224 174.929 176.094 0.099 0.000 1.025 281 V CA -0.727 61.651 62.300 0.130 0.000 0.859 281 V CB 0.533 32.386 31.823 0.050 0.000 0.988 281 V HN 0.576 nan 8.190 nan 0.000 0.431 282 W N 3.645 124.976 121.300 0.051 0.000 2.706 282 W HA 0.682 5.286 4.660 -0.094 0.000 0.346 282 W C 0.123 176.684 176.519 0.069 0.000 1.071 282 W CA -0.748 56.632 57.345 0.059 0.000 1.206 282 W CB 1.723 31.218 29.460 0.058 0.000 1.413 282 W HN 0.330 nan 8.180 nan 0.000 0.542 283 M N 2.274 122.029 119.600 0.258 0.000 2.277 283 M HA 0.684 5.109 4.480 -0.092 0.000 0.350 283 M C 0.119 176.483 176.300 0.108 0.000 1.180 283 M CA 0.372 55.725 55.300 0.089 0.000 1.103 283 M CB 0.834 33.388 32.600 -0.076 0.000 1.577 283 M HN 0.678 nan 8.290 nan 0.000 0.459 284 G N 2.111 110.920 108.800 0.016 0.000 2.578 284 G HA2 0.450 4.355 3.960 -0.092 0.000 0.302 284 G HA3 0.450 4.355 3.960 -0.092 0.000 0.302 284 G C -1.754 173.174 174.900 0.046 0.000 1.243 284 G CA -0.399 44.733 45.100 0.054 0.000 0.843 284 G HN 0.563 nan 8.290 nan 0.000 0.486 285 T N 0.272 114.876 114.554 0.083 0.000 2.848 285 T HA 0.498 4.792 4.350 -0.092 0.000 0.285 285 T C -1.881 172.945 174.700 0.210 0.000 0.995 285 T CA -0.134 62.035 62.100 0.114 0.000 0.970 285 T CB 1.906 70.811 68.868 0.061 0.000 0.976 285 T HN 0.549 nan 8.240 nan 0.000 0.441 286 W N 3.391 124.706 121.300 0.025 0.000 2.475 286 W HA 0.437 5.044 4.660 -0.089 0.000 0.317 286 W C 0.202 176.724 176.519 0.004 0.000 1.046 286 W CA -1.529 55.832 57.345 0.027 0.000 1.215 286 W CB -0.366 29.139 29.460 0.075 0.000 1.335 286 W HN 0.943 nan 8.180 nan 0.000 0.471 287 N N 3.581 122.256 118.700 -0.042 0.000 2.714 287 N HA -0.217 4.467 4.740 -0.092 0.000 0.250 287 N C 1.028 176.460 175.510 -0.130 0.000 1.117 287 N CA 1.222 54.138 53.050 -0.223 0.000 0.719 287 N CB -1.123 37.027 38.487 -0.562 0.000 1.081 287 N HN 1.155 nan 8.380 nan 0.000 0.557 288 G N -1.345 107.431 108.800 -0.040 0.000 2.155 288 G HA2 -0.371 3.534 3.960 -0.092 0.000 0.257 288 G HA3 -0.371 3.534 3.960 -0.092 0.000 0.257 288 G C 0.671 175.546 174.900 -0.042 0.000 0.983 288 G CA 1.633 46.714 45.100 -0.032 0.000 0.676 288 G HN 0.984 nan 8.290 nan 0.000 0.528 289 T N -4.550 109.969 114.554 -0.058 0.000 3.131 289 T HA 0.429 4.724 4.350 -0.092 0.000 0.283 289 T C 0.335 175.020 174.700 -0.025 0.000 0.906 289 T CA 1.023 63.089 62.100 -0.056 0.000 0.882 289 T CB 0.970 69.778 68.868 -0.101 0.000 1.208 289 T HN 0.555 nan 8.240 nan 0.000 0.561 290 T N 2.561 117.127 114.554 0.020 0.000 2.847 290 T HA 0.733 5.028 4.350 -0.092 0.000 0.291 290 T C 0.087 174.883 174.700 0.159 0.000 0.998 290 T CA -0.652 61.507 62.100 0.098 0.000 0.967 290 T CB 1.460 70.408 68.868 0.134 0.000 0.954 290 T HN 0.655 nan 8.240 nan 0.000 0.441 291 R N 1.829 122.398 120.500 0.115 0.000 2.489 291 R HA 0.651 4.936 4.340 -0.092 0.000 0.287 291 R C 0.206 176.608 176.300 0.171 0.000 1.053 291 R CA -0.290 55.843 56.100 0.055 0.000 1.036 291 R CB -0.647 29.631 30.300 -0.037 0.000 0.966 291 R HN 0.945 nan 8.270 nan 0.000 0.432 292 V N -2.190 117.795 119.914 0.119 0.000 3.159 292 V HA 0.938 5.003 4.120 -0.092 0.000 0.308 292 V C -0.064 176.124 176.094 0.158 0.000 1.190 292 V CA -0.921 61.507 62.300 0.214 0.000 1.037 292 V CB 1.952 33.943 31.823 0.281 0.000 1.060 292 V HN 1.432 nan 8.190 nan 0.000 0.437 293 A N 2.660 125.599 122.820 0.199 0.000 2.301 293 A HA 0.898 5.163 4.320 -0.092 0.000 0.312 293 A C -0.441 177.209 177.584 0.110 0.000 1.182 293 A CA -0.623 51.536 52.037 0.204 0.000 0.826 293 A CB 0.275 19.383 19.000 0.180 0.000 1.134 293 A HN 0.905 nan 8.150 nan 0.000 0.501 294 I N 1.672 122.337 120.570 0.158 0.000 2.433 294 I HA 0.434 4.549 4.170 -0.092 0.000 0.292 294 I C -0.105 176.118 176.117 0.176 0.000 1.001 294 I CA -0.570 60.820 61.300 0.151 0.000 1.119 294 I CB 2.056 40.163 38.000 0.178 0.000 1.289 294 I HN 0.725 nan 8.210 nan 0.000 0.438 295 K N 4.653 125.113 120.400 0.101 0.000 2.345 295 K HA 0.613 4.877 4.320 -0.092 0.000 0.255 295 K C -0.583 175.992 176.600 -0.042 0.000 0.934 295 K CA -0.382 55.940 56.287 0.057 0.000 0.801 295 K CB 1.871 34.375 32.500 0.007 0.000 1.137 295 K HN 0.759 nan 8.250 nan 0.000 0.424 296 T N -0.309 114.192 114.554 -0.088 0.000 2.940 296 T HA 0.822 5.116 4.350 -0.092 0.000 0.288 296 T C -0.236 174.348 174.700 -0.193 0.000 1.033 296 T CA -0.687 61.231 62.100 -0.304 0.000 1.033 296 T CB 1.253 69.909 68.868 -0.355 0.000 1.079 296 T HN 0.490 nan 8.240 nan 0.000 0.496 313 V N 0.794 120.664 119.914 -0.073 0.000 2.343 313 V HA -0.033 4.031 4.120 -0.092 0.000 0.247 313 V C 2.459 178.456 176.094 -0.162 0.000 1.051 313 V CA 2.647 64.880 62.300 -0.111 0.000 1.036 313 V CB -0.619 31.130 31.823 -0.123 0.000 0.654 313 V HN 0.599 nan 8.190 nan 0.000 0.451 314 M N 0.441 119.936 119.600 -0.175 0.000 2.296 314 M HA -0.126 4.298 4.480 -0.092 0.000 0.265 314 M C 2.562 178.728 176.300 -0.223 0.000 1.064 314 M CA 2.006 57.189 55.300 -0.194 0.000 1.109 314 M CB -0.315 32.150 32.600 -0.225 0.000 1.396 314 M HN 0.629 nan 8.290 nan 0.000 0.430 315 K N 0.842 121.089 120.400 -0.254 0.000 2.217 315 K HA -0.096 4.169 4.320 -0.092 0.000 0.202 315 K C 1.754 178.429 176.600 0.126 0.000 1.051 315 K CA 1.365 57.547 56.287 -0.176 0.000 0.952 315 K CB -0.387 31.989 32.500 -0.207 0.000 0.736 315 K HN 0.376 nan 8.250 nan 0.000 0.453 316 K N -0.625 119.807 120.400 0.054 0.000 2.166 316 K HA 0.274 4.539 4.320 -0.092 0.000 0.201 316 K C 0.414 177.079 176.600 0.109 0.000 1.052 316 K CA 0.031 56.377 56.287 0.099 0.000 0.969 316 K CB 0.132 32.676 32.500 0.074 0.000 0.761 316 K HN 0.247 nan 8.250 nan 0.000 0.459 317 L N 1.606 122.855 121.223 0.045 0.000 2.326 317 L HA 0.335 4.620 4.340 -0.092 0.000 0.278 317 L C -0.155 176.810 176.870 0.159 0.000 1.092 317 L CA -0.400 54.525 54.840 0.142 0.000 0.810 317 L CB 1.145 43.222 42.059 0.030 0.000 1.153 317 L HN 0.099 nan 8.230 nan 0.000 0.439 318 R N 3.151 123.751 120.500 0.166 0.000 2.522 318 R HA 0.457 4.742 4.340 -0.092 0.000 0.283 318 R C -1.563 174.568 176.300 -0.282 0.000 1.074 318 R CA -0.584 55.519 56.100 0.005 0.000 0.925 318 R CB 1.337 31.681 30.300 0.074 0.000 1.205 318 R HN 0.710 nan 8.270 nan 0.000 0.436 319 H N 2.745 121.604 119.070 -0.352 0.000 3.139 319 H HA -0.013 4.487 4.556 -0.093 0.000 0.325 319 H C -0.094 175.111 175.328 -0.204 0.000 1.146 319 H CA -0.001 55.777 56.048 -0.449 0.000 1.351 319 H CB 1.650 30.950 29.762 -0.770 0.000 2.005 319 H HN 0.892 nan 8.280 nan 0.000 0.517 320 E N 2.438 122.328 120.200 -0.515 0.000 2.267 320 E HA -0.131 4.163 4.350 -0.092 0.000 0.197 320 E C 0.213 176.768 176.600 -0.075 0.000 0.998 320 E CA 0.851 57.103 56.400 -0.247 0.000 0.830 320 E CB 0.230 29.775 29.700 -0.258 0.000 0.751 320 E HN 0.179 nan 8.360 nan 0.000 0.491 321 K N 0.307 120.770 120.400 0.105 0.000 2.397 321 K HA 0.236 4.500 4.320 -0.092 0.000 0.202 321 K C -0.454 176.213 176.600 0.112 0.000 1.022 321 K CA -0.198 56.181 56.287 0.153 0.000 1.141 321 K CB 0.487 33.111 32.500 0.205 0.000 0.857 321 K HN 0.103 nan 8.250 nan 0.000 0.514 322 L N 0.924 122.205 121.223 0.097 0.000 2.322 322 L HA 0.273 4.558 4.340 -0.092 0.000 0.281 322 L C -0.342 176.530 176.870 0.004 0.000 1.014 322 L CA -0.872 53.994 54.840 0.044 0.000 0.815 322 L CB 1.849 43.940 42.059 0.052 0.000 1.247 322 L HN -0.230 nan 8.230 nan 0.000 0.421 323 V N 2.876 122.777 119.914 -0.021 0.000 2.585 323 V HA 0.122 4.187 4.120 -0.092 0.000 0.296 323 V C 0.234 176.285 176.094 -0.072 0.000 1.035 323 V CA -0.409 61.855 62.300 -0.060 0.000 1.084 323 V CB 0.833 32.608 31.823 -0.081 0.000 0.953 323 V HN 0.779 nan 8.190 nan 0.000 0.483 324 Q N 3.808 123.553 119.800 -0.092 0.000 2.303 324 Q HA 0.444 4.729 4.340 -0.092 0.000 0.257 324 Q C -0.838 175.066 176.000 -0.159 0.000 0.941 324 Q CA -0.482 55.292 55.803 -0.047 0.000 0.931 324 Q CB 1.388 30.173 28.738 0.078 0.000 1.215 324 Q HN 0.686 nan 8.270 nan 0.000 0.437 325 L N 5.057 126.219 121.223 -0.101 0.000 2.490 325 L HA 0.045 4.330 4.340 -0.092 0.000 0.274 325 L C -0.459 176.512 176.870 0.168 0.000 1.201 325 L CA 0.855 55.605 54.840 -0.151 0.000 0.869 325 L CB 0.238 42.087 42.059 -0.350 0.000 1.123 325 L HN 0.781 nan 8.230 nan 0.000 0.484 326 Y N 3.861 124.145 120.300 -0.028 0.000 2.539 326 Y HA 0.635 5.136 4.550 -0.082 0.000 0.284 326 Y C 0.827 176.742 175.900 0.026 0.000 1.134 326 Y CA -0.065 58.053 58.100 0.030 0.000 1.251 326 Y CB -0.274 38.043 38.460 -0.238 0.000 1.260 326 Y HN 0.672 nan 8.280 nan 0.000 0.528 327 A N -0.394 122.426 122.820 -0.000 0.000 2.583 327 A HA 0.635 4.899 4.320 -0.092 0.000 0.292 327 A C -1.602 175.926 177.584 -0.093 0.000 1.045 327 A CA -0.192 51.825 52.037 -0.033 0.000 0.672 327 A CB 0.704 19.468 19.000 -0.393 0.000 1.283 327 A HN 0.148 nan 8.150 nan 0.000 0.419 328 V N -1.559 118.348 119.914 -0.013 0.000 2.962 328 V HA 0.919 4.984 4.120 -0.092 0.000 0.313 328 V C -0.876 175.235 176.094 0.028 0.000 1.099 328 V CA -0.856 61.431 62.300 -0.022 0.000 0.971 328 V CB 1.705 33.495 31.823 -0.055 0.000 1.028 328 V HN 1.106 nan 8.190 nan 0.000 0.430 329 V N 3.206 123.155 119.914 0.060 0.000 2.326 329 V HA 0.663 4.727 4.120 -0.092 0.000 0.281 329 V C 1.198 177.337 176.094 0.075 0.000 1.015 329 V CA 0.721 63.074 62.300 0.088 0.000 0.823 329 V CB 0.638 32.549 31.823 0.146 0.000 1.009 329 V HN 1.256 nan 8.190 nan 0.000 0.436 330 S N 2.777 118.506 115.700 0.048 0.000 2.605 330 S HA 0.519 4.934 4.470 -0.092 0.000 0.217 330 S C 0.805 175.418 174.600 0.023 0.000 0.958 330 S CA 0.636 58.850 58.200 0.025 0.000 0.919 330 S CB 0.034 63.248 63.200 0.023 0.000 0.780 330 S HN 0.933 nan 8.310 nan 0.000 0.507 331 E N 0.452 120.674 120.200 0.037 0.000 2.199 331 E HA 0.649 4.944 4.350 -0.092 0.000 0.269 331 E C -0.349 176.271 176.600 0.032 0.000 0.899 331 E CA -0.356 56.062 56.400 0.029 0.000 0.772 331 E CB -0.108 29.610 29.700 0.031 0.000 1.155 331 E HN 0.733 nan 8.360 nan 0.000 0.408 332 E N 2.326 122.534 120.200 0.013 0.000 2.480 332 E HA 0.402 4.696 4.350 -0.092 0.000 0.258 332 E C -2.068 174.545 176.600 0.023 0.000 0.984 332 E CA -0.947 55.455 56.400 0.002 0.000 0.930 332 E CB -0.734 28.961 29.700 -0.008 0.000 0.936 332 E HN 0.487 nan 8.360 nan 0.000 0.466 333 P HA 0.341 nan 4.420 nan 0.000 0.282 333 P C -0.534 176.756 177.300 -0.017 0.000 1.262 333 P CA -0.405 62.684 63.100 -0.020 0.000 0.773 333 P CB 0.548 32.244 31.700 -0.007 0.000 0.879 334 I N 3.330 123.815 120.570 -0.141 0.000 2.472 334 I HA 0.262 4.377 4.170 -0.092 0.000 0.290 334 I C -0.291 175.645 176.117 -0.303 0.000 1.016 334 I CA -0.482 60.759 61.300 -0.099 0.000 1.348 334 I CB 0.523 38.470 38.000 -0.089 0.000 1.417 334 I HN 0.316 nan 8.210 nan 0.000 0.521 335 Y N 5.488 125.758 120.300 -0.051 0.000 2.373 335 Y HA 0.532 5.027 4.550 -0.092 0.000 0.336 335 Y C -0.478 175.374 175.900 -0.080 0.000 0.979 335 Y CA -0.624 57.440 58.100 -0.061 0.000 1.080 335 Y CB 1.758 40.178 38.460 -0.066 0.000 1.190 335 Y HN 0.307 nan 8.280 nan 0.000 0.446 336 I N 3.947 124.532 120.570 0.025 0.000 2.404 336 I HA 0.520 4.635 4.170 -0.092 0.000 0.293 336 I C -0.914 175.175 176.117 -0.047 0.000 0.992 336 I CA -0.675 60.598 61.300 -0.045 0.000 1.149 336 I CB 1.558 39.509 38.000 -0.082 0.000 1.315 336 I HN 0.236 nan 8.210 nan 0.000 0.446 337 V N 4.859 124.706 119.914 -0.111 0.000 2.444 337 V HA 0.692 4.757 4.120 -0.092 0.000 0.294 337 V C 0.004 175.975 176.094 -0.206 0.000 1.022 337 V CA -0.471 61.743 62.300 -0.143 0.000 0.850 337 V CB 1.555 33.222 31.823 -0.259 0.000 0.992 337 V HN 0.878 nan 8.190 nan 0.000 0.426 338 T N 0.298 114.695 114.554 -0.262 0.000 2.887 338 T HA 0.608 4.903 4.350 -0.092 0.000 0.292 338 T C -0.276 173.983 174.700 -0.736 0.000 1.087 338 T CA -0.786 61.003 62.100 -0.519 0.000 1.009 338 T CB 1.955 70.640 68.868 -0.305 0.000 1.203 338 T HN 0.871 nan 8.240 nan 0.000 0.518 339 E N 0.680 120.231 120.200 -1.081 0.000 2.467 339 E HA -0.053 4.242 4.350 -0.092 0.000 0.264 339 E C -1.235 175.307 176.600 -0.097 0.000 1.020 339 E CA -0.506 55.593 56.400 -0.502 0.000 0.945 339 E CB 0.201 29.770 29.700 -0.218 0.000 0.942 339 E HN 0.650 nan 8.360 nan 0.000 0.449 340 Y N 3.751 124.022 120.300 -0.049 0.000 2.316 340 Y HA 0.210 4.711 4.550 -0.082 0.000 0.331 340 Y C -0.443 175.444 175.900 -0.022 0.000 1.083 340 Y CA -0.868 57.223 58.100 -0.015 0.000 1.206 340 Y CB 0.960 39.445 38.460 0.041 0.000 1.195 340 Y HN 0.458 nan 8.280 nan 0.000 0.497 341 M N 6.040 125.267 119.600 -0.622 0.000 2.072 341 M HA 0.160 4.585 4.480 -0.092 0.000 0.331 341 M C 0.991 176.816 176.300 -0.791 0.000 1.004 341 M CA -0.287 54.697 55.300 -0.527 0.000 0.952 341 M CB 1.060 33.471 32.600 -0.315 0.000 1.511 341 M HN 0.823 nan 8.290 nan 0.000 0.422 342 S N 1.883 117.229 115.700 -0.589 0.000 2.481 342 S HA -0.016 4.399 4.470 -0.092 0.000 0.231 342 S C 1.060 175.517 174.600 -0.239 0.000 0.996 342 S CA 0.709 58.658 58.200 -0.418 0.000 0.942 342 S CB 0.073 63.232 63.200 -0.069 0.000 0.768 342 S HN 0.559 nan 8.310 nan 0.000 0.520 343 K N 1.462 121.699 120.400 -0.271 0.000 2.372 343 K HA 0.362 4.627 4.320 -0.092 0.000 0.200 343 K C 1.345 177.858 176.600 -0.145 0.000 1.022 343 K CA 0.493 56.655 56.287 -0.209 0.000 1.125 343 K CB -0.113 32.118 32.500 -0.449 0.000 0.855 343 K HN 0.507 nan 8.250 nan 0.000 0.524 344 G N 1.788 110.484 108.800 -0.173 0.000 2.598 344 G HA2 -0.311 3.594 3.960 -0.092 0.000 0.244 344 G HA3 -0.311 3.594 3.960 -0.092 0.000 0.244 344 G C -0.142 174.706 174.900 -0.087 0.000 1.302 344 G CA -0.050 44.988 45.100 -0.104 0.000 0.903 344 G HN 0.360 nan 8.290 nan 0.000 0.575 345 S N -0.505 115.175 115.700 -0.034 0.000 2.579 345 S HA 0.395 4.810 4.470 -0.092 0.000 0.275 345 S C 1.568 176.191 174.600 0.039 0.000 1.345 345 S CA 0.402 58.593 58.200 -0.014 0.000 1.031 345 S CB 1.537 64.734 63.200 -0.006 0.000 0.892 345 S HN 1.982 nan 8.310 nan 0.000 0.529 346 L N 2.433 123.680 121.223 0.040 0.000 2.042 346 L HA -0.019 4.266 4.340 -0.092 0.000 0.210 346 L C 2.089 179.047 176.870 0.148 0.000 1.076 346 L CA 1.732 56.641 54.840 0.116 0.000 0.749 346 L CB -1.215 40.892 42.059 0.080 0.000 0.893 346 L HN 0.850 nan 8.230 nan 0.000 0.432 347 L N -0.210 121.065 121.223 0.087 0.000 1.989 347 L HA -0.231 4.053 4.340 -0.092 0.000 0.211 347 L C 2.108 179.030 176.870 0.087 0.000 1.071 347 L CA 2.115 57.003 54.840 0.080 0.000 0.749 347 L CB -1.096 40.991 42.059 0.046 0.000 0.890 347 L HN 0.347 nan 8.230 nan 0.000 0.431 348 D N -1.038 119.414 120.400 0.086 0.000 2.149 348 D HA -0.241 4.344 4.640 -0.092 0.000 0.198 348 D C 2.035 178.424 176.300 0.148 0.000 0.990 348 D CA 1.421 55.476 54.000 0.092 0.000 0.839 348 D CB -0.390 40.453 40.800 0.073 0.000 0.948 348 D HN 0.379 nan 8.370 nan 0.000 0.460 349 F N 1.486 121.439 119.950 0.006 0.000 2.075 349 F HA -0.094 4.377 4.527 -0.093 0.000 0.297 349 F C 2.197 178.012 175.800 0.024 0.000 1.113 349 F CA 0.990 58.997 58.000 0.013 0.000 1.218 349 F CB -0.494 38.509 39.000 0.006 0.000 0.984 349 F HN -0.125 nan 8.300 nan 0.000 0.472 350 L N -0.106 121.131 121.223 0.023 0.000 2.042 350 L HA -0.279 4.005 4.340 -0.092 0.000 0.210 350 L C 2.392 179.217 176.870 -0.075 0.000 1.076 350 L CA 1.829 56.626 54.840 -0.072 0.000 0.749 350 L CB -0.710 41.365 42.059 0.025 0.000 0.893 350 L HN 0.124 nan 8.230 nan 0.000 0.432 351 K N -0.244 120.144 120.400 -0.019 0.000 2.155 351 K HA 0.008 4.272 4.320 -0.092 0.000 0.203 351 K C 1.354 177.936 176.600 -0.030 0.000 1.052 351 K CA 0.559 56.837 56.287 -0.014 0.000 0.948 351 K CB -0.252 32.257 32.500 0.016 0.000 0.728 351 K HN 0.335 nan 8.250 nan 0.000 0.448 352 G N 0.431 109.212 108.800 -0.033 0.000 2.529 352 G HA2 0.041 3.945 3.960 -0.092 0.000 0.277 352 G HA3 0.041 3.945 3.960 -0.092 0.000 0.277 352 G C 1.076 175.950 174.900 -0.043 0.000 1.383 352 G CA 0.430 45.517 45.100 -0.022 0.000 1.050 352 G HN 0.273 nan 8.290 nan 0.000 0.526 353 E N -1.250 118.949 120.200 -0.000 0.000 2.233 353 E HA -0.190 4.105 4.350 -0.092 0.000 0.199 353 E C 2.265 178.912 176.600 0.079 0.000 1.004 353 E CA 1.831 58.259 56.400 0.047 0.000 0.819 353 E CB -0.360 29.390 29.700 0.084 0.000 0.738 353 E HN 0.356 nan 8.360 nan 0.000 0.478 354 M N -0.200 119.363 119.600 -0.061 0.000 2.349 354 M HA 0.118 4.543 4.480 -0.092 0.000 0.266 354 M C 2.661 178.872 176.300 -0.148 0.000 1.076 354 M CA 1.030 56.258 55.300 -0.120 0.000 1.126 354 M CB -0.968 31.278 32.600 -0.589 0.000 1.392 354 M HN 0.448 nan 8.290 nan 0.000 0.440 355 G N 1.129 109.806 108.800 -0.205 0.000 2.529 355 G HA2 -0.360 3.545 3.960 -0.092 0.000 0.219 355 G HA3 -0.360 3.545 3.960 -0.092 0.000 0.219 355 G C 1.742 176.548 174.900 -0.157 0.000 1.177 355 G CA 2.429 47.427 45.100 -0.170 0.000 0.773 355 G HN 0.503 nan 8.290 nan 0.000 0.573 356 K N -0.285 119.974 120.400 -0.235 0.000 2.228 356 K HA -0.136 4.129 4.320 -0.092 0.000 0.205 356 K C 2.133 178.438 176.600 -0.492 0.000 1.045 356 K CA 2.019 58.051 56.287 -0.425 0.000 0.931 356 K CB -0.837 31.272 32.500 -0.650 0.000 0.727 356 K HN 0.650 nan 8.250 nan 0.000 0.458 357 Y N -0.734 119.526 120.300 -0.066 0.000 2.462 357 Y HA 0.349 4.842 4.550 -0.094 0.000 0.253 357 Y C 0.898 176.776 175.900 -0.037 0.000 1.095 357 Y CA -0.768 57.306 58.100 -0.043 0.000 1.283 357 Y CB 0.074 38.511 38.460 -0.039 0.000 1.138 357 Y HN 0.007 nan 8.280 nan 0.000 0.522 358 L N 1.480 122.740 121.223 0.062 0.000 2.483 358 L HA 0.204 4.488 4.340 -0.092 0.000 0.276 358 L C 0.195 177.087 176.870 0.038 0.000 1.213 358 L CA 0.302 55.165 54.840 0.038 0.000 0.843 358 L CB 0.443 42.497 42.059 -0.008 0.000 1.107 358 L HN 0.105 nan 8.230 nan 0.000 0.487 359 R N 0.644 121.175 120.500 0.050 0.000 2.836 359 R HA 0.319 4.603 4.340 -0.092 0.000 0.269 359 R C 0.416 176.745 176.300 0.049 0.000 1.010 359 R CA -0.762 55.379 56.100 0.068 0.000 0.930 359 R CB 1.140 31.494 30.300 0.091 0.000 1.218 359 R HN 0.396 nan 8.270 nan 0.000 0.473 360 L N 2.643 123.910 121.223 0.073 0.000 2.051 360 L HA -0.092 4.193 4.340 -0.092 0.000 0.214 360 L C -1.169 175.699 176.870 -0.003 0.000 1.076 360 L CA 2.193 57.056 54.840 0.038 0.000 0.758 360 L CB -0.633 41.460 42.059 0.058 0.000 0.890 360 L HN 0.661 nan 8.230 nan 0.000 0.433 361 P HA -0.177 nan 4.420 nan 0.000 0.215 361 P C 1.404 178.669 177.300 -0.058 0.000 1.153 361 P CA 1.227 64.120 63.100 -0.345 0.000 0.853 361 P CB 0.020 31.392 31.700 -0.547 0.000 0.788 362 Q N -0.531 119.255 119.800 -0.025 0.000 2.061 362 Q HA -0.125 4.160 4.340 -0.092 0.000 0.204 362 Q C 2.218 178.254 176.000 0.060 0.000 0.984 362 Q CA 1.440 57.263 55.803 0.035 0.000 0.846 362 Q CB -1.341 27.430 28.738 0.056 0.000 0.902 362 Q HN 0.237 nan 8.270 nan 0.000 0.421 363 L N -0.620 120.634 121.223 0.051 0.000 2.056 363 L HA -0.145 4.139 4.340 -0.092 0.000 0.207 363 L C 2.156 179.050 176.870 0.039 0.000 1.078 363 L CA 0.659 55.527 54.840 0.047 0.000 0.749 363 L CB -0.461 41.614 42.059 0.026 0.000 0.901 363 L HN 0.106 nan 8.230 nan 0.000 0.433 364 V N -0.072 119.870 119.914 0.046 0.000 2.515 364 V HA -0.298 3.767 4.120 -0.092 0.000 0.250 364 V C 2.095 178.238 176.094 0.082 0.000 1.058 364 V CA 2.077 64.393 62.300 0.027 0.000 1.064 364 V CB -0.407 31.425 31.823 0.015 0.000 0.675 364 V HN 0.477 nan 8.190 nan 0.000 0.461 365 D N -0.293 120.168 120.400 0.101 0.000 2.117 365 D HA -0.172 4.413 4.640 -0.092 0.000 0.198 365 D C 2.201 178.556 176.300 0.092 0.000 0.982 365 D CA 1.425 55.482 54.000 0.095 0.000 0.828 365 D CB -0.098 40.747 40.800 0.076 0.000 0.967 365 D HN 0.366 nan 8.370 nan 0.000 0.464 366 M N 0.034 119.687 119.600 0.088 0.000 2.159 366 M HA -0.074 4.350 4.480 -0.092 0.000 0.263 366 M C 2.372 178.743 176.300 0.119 0.000 1.063 366 M CA 1.350 56.705 55.300 0.092 0.000 1.110 366 M CB -0.260 32.398 32.600 0.096 0.000 1.374 366 M HN 0.086 nan 8.290 nan 0.000 0.411 367 A N 0.772 123.665 122.820 0.121 0.000 1.902 367 A HA -0.057 4.208 4.320 -0.092 0.000 0.217 367 A C 2.443 180.223 177.584 0.327 0.000 1.181 367 A CA 1.989 54.144 52.037 0.197 0.000 0.623 367 A CB -0.955 18.115 19.000 0.116 0.000 0.818 367 A HN 0.488 nan 8.150 nan 0.000 0.443 368 A N -0.702 122.246 122.820 0.213 0.000 1.902 368 A HA -0.238 4.026 4.320 -0.092 0.000 0.217 368 A C 2.124 179.794 177.584 0.142 0.000 1.181 368 A CA 1.731 53.873 52.037 0.175 0.000 0.623 368 A CB -0.653 18.422 19.000 0.124 0.000 0.818 368 A HN 0.658 nan 8.150 nan 0.000 0.443 369 Q N -0.651 119.224 119.800 0.124 0.000 2.096 369 Q HA -0.164 4.121 4.340 -0.092 0.000 0.204 369 Q C 2.038 178.099 176.000 0.102 0.000 0.982 369 Q CA 1.713 57.576 55.803 0.101 0.000 0.850 369 Q CB -0.364 28.420 28.738 0.078 0.000 0.901 369 Q HN 0.764 nan 8.270 nan 0.000 0.422 370 I N 0.432 121.088 120.570 0.142 0.000 2.252 370 I HA -0.249 3.866 4.170 -0.092 0.000 0.245 370 I C 2.432 178.579 176.117 0.049 0.000 1.102 370 I CA 0.834 62.216 61.300 0.137 0.000 1.385 370 I CB -0.403 37.755 38.000 0.264 0.000 1.064 370 I HN 0.148 nan 8.210 nan 0.000 0.414 371 A N -0.029 122.846 122.820 0.091 0.000 1.883 371 A HA -0.287 3.977 4.320 -0.092 0.000 0.217 371 A C 2.500 180.032 177.584 -0.087 0.000 1.186 371 A CA 2.401 54.372 52.037 -0.110 0.000 0.624 371 A CB -0.988 17.989 19.000 -0.037 0.000 0.822 371 A HN 0.414 nan 8.150 nan 0.000 0.444 372 S N -0.621 115.084 115.700 0.008 0.000 2.359 372 S HA -0.074 4.341 4.470 -0.092 0.000 0.224 372 S C 2.091 176.650 174.600 -0.067 0.000 1.035 372 S CA 1.965 60.188 58.200 0.038 0.000 1.018 372 S CB -0.905 62.370 63.200 0.125 0.000 0.876 372 S HN 0.760 nan 8.310 nan 0.000 0.448 373 G N 1.815 110.571 108.800 -0.072 0.000 2.491 373 G HA2 -0.228 3.677 3.960 -0.092 0.000 0.218 373 G HA3 -0.228 3.677 3.960 -0.092 0.000 0.218 373 G C 1.472 176.215 174.900 -0.260 0.000 1.180 373 G CA 1.352 46.350 45.100 -0.170 0.000 0.774 373 G HN 0.463 nan 8.290 nan 0.000 0.562 374 M N 1.100 120.463 119.600 -0.396 0.000 2.296 374 M HA 0.119 4.543 4.480 -0.092 0.000 0.265 374 M C 2.951 178.952 176.300 -0.499 0.000 1.064 374 M CA 0.915 55.793 55.300 -0.704 0.000 1.109 374 M CB -1.220 30.365 32.600 -1.692 0.000 1.396 374 M HN 0.336 nan 8.290 nan 0.000 0.430 375 A N -0.774 121.893 122.820 -0.255 0.000 1.902 375 A HA -0.217 4.048 4.320 -0.092 0.000 0.217 375 A C 2.149 179.715 177.584 -0.031 0.000 1.181 375 A CA 1.351 53.374 52.037 -0.023 0.000 0.623 375 A CB -1.092 17.939 19.000 0.051 0.000 0.818 375 A HN 0.493 nan 8.150 nan 0.000 0.443 376 Y N 0.716 120.858 120.300 -0.262 0.000 2.128 376 Y HA -0.205 4.282 4.550 -0.105 0.000 0.284 376 Y C 2.327 178.154 175.900 -0.121 0.000 1.154 376 Y CA 2.001 59.950 58.100 -0.251 0.000 1.149 376 Y CB -0.498 37.597 38.460 -0.609 0.000 0.976 376 Y HN 0.056 nan 8.280 nan 0.000 0.505 377 V N 0.813 120.618 119.914 -0.182 0.000 2.324 377 V HA -0.355 3.710 4.120 -0.092 0.000 0.250 377 V C 2.366 178.429 176.094 -0.053 0.000 1.060 377 V CA 2.295 64.512 62.300 -0.138 0.000 1.042 377 V CB -0.787 31.003 31.823 -0.053 0.000 0.650 377 V HN 0.514 nan 8.190 nan 0.000 0.450 378 E N 0.061 120.248 120.200 -0.022 0.000 2.021 378 E HA -0.301 3.993 4.350 -0.092 0.000 0.200 378 E C 2.493 179.100 176.600 0.013 0.000 1.015 378 E CA 1.910 58.348 56.400 0.064 0.000 0.824 378 E CB -0.191 29.598 29.700 0.148 0.000 0.762 378 E HN 0.417 nan 8.360 nan 0.000 0.454 379 R N -0.711 119.771 120.500 -0.030 0.000 2.117 379 R HA -0.125 4.160 4.340 -0.092 0.000 0.243 379 R C 2.147 178.398 176.300 -0.081 0.000 1.143 379 R CA 1.594 57.667 56.100 -0.044 0.000 0.968 379 R CB -0.048 30.226 30.300 -0.043 0.000 0.863 379 R HN 0.323 nan 8.270 nan 0.000 0.444 380 M N 0.069 119.572 119.600 -0.162 0.000 2.595 380 M HA 0.006 4.431 4.480 -0.092 0.000 0.248 380 M C 0.149 176.481 176.300 0.053 0.000 1.119 380 M CA 0.597 55.850 55.300 -0.078 0.000 1.079 380 M CB -0.502 31.984 32.600 -0.190 0.000 1.472 380 M HN 0.098 nan 8.290 nan 0.000 0.501 381 N N -0.323 118.383 118.700 0.009 0.000 2.862 381 N HA -0.185 4.500 4.740 -0.092 0.000 0.248 381 N C -1.332 174.080 175.510 -0.163 0.000 1.116 381 N CA 0.486 53.496 53.050 -0.067 0.000 0.727 381 N CB -1.576 36.832 38.487 -0.131 0.000 1.083 381 N HN 0.325 nan 8.380 nan 0.000 0.555 382 Y N -1.038 119.236 120.300 -0.043 0.000 2.496 382 Y HA 0.652 5.148 4.550 -0.089 0.000 0.331 382 Y C 0.805 176.720 175.900 0.024 0.000 1.140 382 Y CA -0.700 57.388 58.100 -0.021 0.000 1.166 382 Y CB 1.374 39.808 38.460 -0.043 0.000 1.249 382 Y HN -0.169 nan 8.280 nan 0.000 0.479 383 V N 1.375 121.401 119.914 0.187 0.000 2.495 383 V HA 0.135 4.199 4.120 -0.092 0.000 0.298 383 V C 0.254 176.458 176.094 0.183 0.000 1.031 383 V CA -0.624 61.788 62.300 0.187 0.000 0.871 383 V CB 1.394 33.314 31.823 0.161 0.000 0.988 383 V HN 0.966 nan 8.190 nan 0.000 0.432 384 H N 4.207 123.355 119.070 0.129 0.000 2.343 384 H HA 0.053 4.612 4.556 0.006 0.000 0.303 384 H C 1.658 177.032 175.328 0.076 0.000 1.068 384 H CA 2.027 58.127 56.048 0.087 0.000 1.359 384 H CB 0.188 29.994 29.762 0.074 0.000 1.402 384 H HN 0.701 nan 8.280 nan 0.000 0.515 385 R N -1.768 118.922 120.500 0.316 0.000 3.769 385 R HA -0.194 4.090 4.340 -0.092 0.000 0.443 385 R C -0.418 176.060 176.300 0.297 0.000 0.647 385 R CA 1.382 57.623 56.100 0.235 0.000 1.563 385 R CB -1.729 28.472 30.300 -0.166 0.000 2.174 385 R HN 0.419 nan 8.270 nan 0.000 0.403 386 D N 0.377 121.038 120.400 0.435 0.000 2.997 386 D HA 0.194 4.779 4.640 -0.092 0.000 0.362 386 D C -1.264 175.228 176.300 0.320 0.000 1.298 386 D CA -0.461 53.734 54.000 0.325 0.000 0.756 386 D CB 0.457 41.340 40.800 0.138 0.000 1.216 386 D HN 0.073 nan 8.370 nan 0.000 0.496 387 L N 2.687 124.036 121.223 0.211 0.000 2.369 387 L HA 0.491 4.776 4.340 -0.092 0.000 0.279 387 L C -0.059 176.857 176.870 0.077 0.000 1.108 387 L CA 0.544 55.340 54.840 -0.073 0.000 0.852 387 L CB -0.143 41.890 42.059 -0.042 0.000 1.169 387 L HN 0.332 nan 8.230 nan 0.000 0.452 388 R N 3.494 123.978 120.500 -0.026 0.000 2.774 388 R HA 0.589 4.874 4.340 -0.092 0.000 0.279 388 R C 0.071 176.333 176.300 -0.062 0.000 1.022 388 R CA -0.379 55.691 56.100 -0.051 0.000 0.855 388 R CB 0.260 30.225 30.300 -0.559 0.000 1.279 388 R HN 0.334 nan 8.270 nan 0.000 0.485 389 A N 0.811 123.635 122.820 0.007 0.000 1.986 389 A HA -0.125 4.139 4.320 -0.092 0.000 0.220 389 A C 2.103 179.673 177.584 -0.023 0.000 1.171 389 A CA 2.237 54.289 52.037 0.025 0.000 0.640 389 A CB -0.903 18.152 19.000 0.092 0.000 0.811 389 A HN 0.834 nan 8.150 nan 0.000 0.451 390 A N -0.579 122.185 122.820 -0.094 0.000 2.121 390 A HA -0.077 4.187 4.320 -0.092 0.000 0.218 390 A C 1.519 179.064 177.584 -0.066 0.000 1.154 390 A CA 1.402 53.387 52.037 -0.087 0.000 0.679 390 A CB -0.321 18.592 19.000 -0.146 0.000 0.795 390 A HN 0.493 nan 8.150 nan 0.000 0.458 391 N N -0.318 118.344 118.700 -0.062 0.000 2.230 391 N HA 0.198 4.882 4.740 -0.092 0.000 0.202 391 N C -0.466 175.038 175.510 -0.010 0.000 1.119 391 N CA 0.170 53.208 53.050 -0.019 0.000 0.851 391 N CB 0.545 39.048 38.487 0.027 0.000 0.990 391 N HN 0.265 nan 8.380 nan 0.000 0.497 392 I N 1.265 121.822 120.570 -0.022 0.000 2.493 392 I HA 0.376 4.491 4.170 -0.092 0.000 0.298 392 I C 0.206 176.302 176.117 -0.034 0.000 0.998 392 I CA -0.635 60.653 61.300 -0.019 0.000 1.137 392 I CB 1.668 39.666 38.000 -0.002 0.000 1.310 392 I HN -0.236 nan 8.210 nan 0.000 0.445 393 L N 5.147 126.338 121.223 -0.054 0.000 2.330 393 L HA 0.704 4.989 4.340 -0.092 0.000 0.271 393 L C -0.586 176.207 176.870 -0.128 0.000 1.013 393 L CA -0.948 53.834 54.840 -0.096 0.000 0.816 393 L CB 2.291 44.282 42.059 -0.112 0.000 1.287 393 L HN 0.201 nan 8.230 nan 0.000 0.435 394 V N 0.743 120.535 119.914 -0.204 0.000 2.588 394 V HA 0.724 4.789 4.120 -0.092 0.000 0.304 394 V C 0.307 176.203 176.094 -0.331 0.000 1.042 394 V CA -0.416 61.704 62.300 -0.301 0.000 0.877 394 V CB 1.589 33.098 31.823 -0.523 0.000 0.996 394 V HN 0.903 nan 8.190 nan 0.000 0.425 395 G N 2.071 110.709 108.800 -0.270 0.000 2.971 395 G HA2 0.597 4.501 3.960 -0.092 0.000 0.235 395 G HA3 0.597 4.501 3.960 -0.092 0.000 0.235 395 G C -0.634 174.149 174.900 -0.195 0.000 1.351 395 G CA -0.513 44.455 45.100 -0.220 0.000 1.039 395 G HN 0.581 nan 8.290 nan 0.000 0.563 396 E N 0.209 120.343 120.200 -0.111 0.000 2.437 396 E HA 0.071 4.366 4.350 -0.092 0.000 0.263 396 E C 0.898 177.466 176.600 -0.054 0.000 1.030 396 E CA 0.512 56.875 56.400 -0.062 0.000 0.934 396 E CB 0.169 29.858 29.700 -0.019 0.000 0.943 396 E HN 0.548 nan 8.360 nan 0.000 0.444 397 N N 2.809 121.494 118.700 -0.025 0.000 2.776 397 N HA -0.242 4.442 4.740 -0.092 0.000 0.249 397 N C -0.538 174.969 175.510 -0.005 0.000 1.111 397 N CA 0.755 53.802 53.050 -0.004 0.000 0.711 397 N CB -0.721 37.764 38.487 -0.004 0.000 1.065 397 N HN 0.656 nan 8.380 nan 0.000 0.556 398 L N -2.169 119.040 121.223 -0.023 0.000 4.001 398 L HA -0.271 4.013 4.340 -0.092 0.000 0.413 398 L C 0.069 176.912 176.870 -0.045 0.000 1.185 398 L CA 0.409 55.236 54.840 -0.022 0.000 0.963 398 L CB -1.734 40.367 42.059 0.070 0.000 1.976 398 L HN 0.049 nan 8.230 nan 0.000 0.939 399 V N -0.094 119.777 119.914 -0.072 0.000 2.585 399 V HA 0.014 4.079 4.120 -0.092 0.000 0.296 399 V C 0.833 176.877 176.094 -0.083 0.000 1.035 399 V CA 0.242 62.507 62.300 -0.058 0.000 1.084 399 V CB 1.168 32.958 31.823 -0.054 0.000 0.953 399 V HN 0.391 nan 8.190 nan 0.000 0.483 400 C N 5.832 125.109 119.300 -0.039 0.000 2.456 400 C HA 0.715 5.119 4.460 -0.092 0.000 0.325 400 C C 0.051 175.033 174.990 -0.014 0.000 1.217 400 C CA -1.150 57.848 59.018 -0.033 0.000 1.687 400 C CB 1.100 28.845 27.740 0.009 0.000 2.270 400 C HN 0.907 nan 8.230 nan 0.000 0.499 401 K N 1.633 122.018 120.400 -0.025 0.000 2.523 401 K HA 0.534 4.799 4.320 -0.092 0.000 0.257 401 K C -1.322 175.271 176.600 -0.011 0.000 0.932 401 K CA -0.612 55.669 56.287 -0.011 0.000 0.812 401 K CB 2.123 34.609 32.500 -0.024 0.000 1.326 401 K HN 0.387 nan 8.250 nan 0.000 0.433 402 V N 2.142 122.057 119.914 0.001 0.000 2.637 402 V HA 0.436 4.501 4.120 -0.092 0.000 0.296 402 V C 0.171 176.284 176.094 0.031 0.000 1.046 402 V CA 0.283 62.588 62.300 0.009 0.000 1.066 402 V CB 0.931 32.752 31.823 -0.002 0.000 0.968 402 V HN 0.962 nan 8.190 nan 0.000 0.483 426 I N 1.751 122.419 120.570 0.163 0.000 2.132 426 I HA -0.403 3.712 4.170 -0.092 0.000 0.238 426 I C 2.212 178.413 176.117 0.139 0.000 1.012 426 I CA 3.203 64.556 61.300 0.089 0.000 1.288 426 I CB -1.639 36.358 38.000 -0.004 0.000 0.997 426 I HN 0.210 nan 8.210 nan 0.000 0.402 427 K N -1.134 119.367 120.400 0.169 0.000 2.293 427 K HA -0.231 4.034 4.320 -0.092 0.000 0.204 427 K C 1.797 178.451 176.600 0.090 0.000 1.045 427 K CA 2.061 58.378 56.287 0.049 0.000 0.933 427 K CB -0.263 32.157 32.500 -0.133 0.000 0.736 427 K HN 0.912 nan 8.250 nan 0.000 0.463 428 W N 0.790 122.222 121.300 0.220 0.000 3.127 428 W HA 0.119 4.741 4.660 -0.063 0.000 0.344 428 W C -0.070 176.642 176.519 0.321 0.000 1.151 428 W CA -0.129 57.387 57.345 0.284 0.000 1.765 428 W CB 0.615 30.209 29.460 0.223 0.000 1.085 428 W HN -0.190 nan 8.180 nan 0.000 0.596 429 T N 1.213 115.976 114.554 0.347 0.000 2.794 429 T HA 0.515 4.809 4.350 -0.092 0.000 0.280 429 T C 0.283 174.774 174.700 -0.349 0.000 0.987 429 T CA -0.365 61.800 62.100 0.109 0.000 0.993 429 T CB 2.103 71.019 68.868 0.080 0.000 0.939 429 T HN -0.032 nan 8.240 nan 0.000 0.449 430 A N 5.033 127.476 122.820 -0.628 0.000 2.531 430 A HA 0.319 4.583 4.320 -0.092 0.000 0.236 430 A C -1.148 175.924 177.584 -0.854 0.000 1.062 430 A CA -0.958 50.309 52.037 -1.282 0.000 0.760 430 A CB -0.182 18.412 19.000 -0.677 0.000 0.995 430 A HN 0.534 nan 8.150 nan 0.000 0.501 431 P HA -0.235 nan 4.420 nan 0.000 0.216 431 P C 1.377 178.423 177.300 -0.425 0.000 1.153 431 P CA 1.794 64.567 63.100 -0.545 0.000 0.858 431 P CB 0.102 31.535 31.700 -0.445 0.000 0.789 432 E N -0.101 119.899 120.200 -0.333 0.000 2.208 432 E HA -0.101 4.194 4.350 -0.092 0.000 0.193 432 E C 1.807 178.257 176.600 -0.251 0.000 0.988 432 E CA 1.474 57.795 56.400 -0.132 0.000 0.828 432 E CB -1.046 28.638 29.700 -0.026 0.000 0.763 432 E HN 0.156 nan 8.360 nan 0.000 0.478 433 A N 1.977 124.518 122.820 -0.465 0.000 1.855 433 A HA 0.230 4.495 4.320 -0.092 0.000 0.213 433 A C 2.531 179.734 177.584 -0.635 0.000 1.195 433 A CA 1.784 53.330 52.037 -0.818 0.000 0.610 433 A CB -0.757 17.532 19.000 -1.185 0.000 0.837 433 A HN 0.372 nan 8.150 nan 0.000 0.444 434 A N -0.628 121.916 122.820 -0.460 0.000 1.972 434 A HA 0.026 4.291 4.320 -0.092 0.000 0.219 434 A C 2.111 179.519 177.584 -0.292 0.000 1.169 434 A CA 1.541 53.407 52.037 -0.284 0.000 0.635 434 A CB -0.433 18.418 19.000 -0.248 0.000 0.810 434 A HN 0.457 nan 8.150 nan 0.000 0.446 435 L N -3.237 117.707 121.223 -0.466 0.000 2.316 435 L HA 0.076 4.360 4.340 -0.092 0.000 0.207 435 L C 0.982 177.449 176.870 -0.671 0.000 1.070 435 L CA 0.640 55.061 54.840 -0.698 0.000 0.820 435 L CB 0.162 41.526 42.059 -1.159 0.000 0.992 435 L HN 0.491 nan 8.230 nan 0.000 0.466 436 Y N -1.047 119.192 120.300 -0.103 0.000 2.738 436 Y HA 0.399 4.894 4.550 -0.092 0.000 0.249 436 Y C 1.477 177.353 175.900 -0.041 0.000 1.157 436 Y CA -0.451 57.611 58.100 -0.063 0.000 1.189 436 Y CB 0.064 38.483 38.460 -0.069 0.000 1.262 436 Y HN 0.093 nan 8.280 nan 0.000 0.554 437 G N 1.410 110.234 108.800 0.041 0.000 2.244 437 G HA2 -0.391 3.514 3.960 -0.092 0.000 0.274 437 G HA3 -0.391 3.514 3.960 -0.092 0.000 0.274 437 G C 0.669 175.639 174.900 0.117 0.000 1.002 437 G CA 0.154 45.339 45.100 0.141 0.000 0.740 437 G HN 0.425 nan 8.290 nan 0.000 0.516 438 R N -0.227 120.258 120.500 -0.025 0.000 3.206 438 R HA 0.266 4.551 4.340 -0.092 0.000 0.209 438 R C -0.266 175.977 176.300 -0.094 0.000 1.632 438 R CA -0.206 55.892 56.100 -0.004 0.000 1.234 438 R CB -0.374 29.930 30.300 0.007 0.000 1.270 438 R HN 0.259 nan 8.270 nan 0.000 0.665 439 F N 0.794 120.770 119.950 0.043 0.000 2.438 439 F HA 0.126 4.593 4.527 -0.099 0.000 0.356 439 F C 1.297 177.134 175.800 0.063 0.000 1.099 439 F CA 0.236 58.270 58.000 0.056 0.000 1.185 439 F CB 1.212 40.245 39.000 0.056 0.000 1.115 439 F HN 0.267 nan 8.300 nan 0.000 0.526 440 T N 0.199 114.884 114.554 0.220 0.000 2.787 440 T HA 0.318 4.613 4.350 -0.092 0.000 0.297 440 T C 0.559 175.383 174.700 0.207 0.000 1.221 440 T CA -0.745 61.460 62.100 0.175 0.000 1.006 440 T CB 1.004 69.936 68.868 0.107 0.000 1.328 440 T HN 0.320 nan 8.240 nan 0.000 0.509 441 I N 1.039 121.722 120.570 0.187 0.000 2.315 441 I HA -0.092 4.023 4.170 -0.092 0.000 0.251 441 I C 2.039 178.290 176.117 0.224 0.000 1.125 441 I CA 1.644 63.089 61.300 0.241 0.000 1.392 441 I CB -0.454 37.671 38.000 0.209 0.000 1.065 441 I HN 0.557 nan 8.210 nan 0.000 0.424 442 K N 0.230 120.716 120.400 0.143 0.000 2.148 442 K HA -0.013 4.252 4.320 -0.092 0.000 0.204 442 K C 2.277 178.984 176.600 0.177 0.000 1.050 442 K CA 1.464 57.815 56.287 0.106 0.000 0.942 442 K CB -0.825 31.718 32.500 0.072 0.000 0.724 442 K HN 0.555 nan 8.250 nan 0.000 0.446 443 S N 1.159 116.968 115.700 0.181 0.000 2.406 443 S HA -0.094 4.321 4.470 -0.092 0.000 0.228 443 S C 1.458 176.267 174.600 0.349 0.000 1.020 443 S CA 0.893 59.214 58.200 0.203 0.000 0.965 443 S CB -0.134 63.088 63.200 0.036 0.000 0.798 443 S HN 0.135 nan 8.310 nan 0.000 0.488 444 D N 1.871 122.498 120.400 0.378 0.000 2.117 444 D HA -0.033 4.551 4.640 -0.092 0.000 0.197 444 D C 2.138 178.765 176.300 0.544 0.000 0.987 444 D CA 0.941 55.236 54.000 0.491 0.000 0.829 444 D CB -0.578 40.535 40.800 0.521 0.000 0.961 444 D HN 0.290 nan 8.370 nan 0.000 0.460 445 V N 1.134 121.222 119.914 0.291 0.000 2.324 445 V HA -0.229 3.835 4.120 -0.092 0.000 0.250 445 V C 2.201 178.446 176.094 0.251 0.000 1.060 445 V CA 1.418 63.696 62.300 -0.037 0.000 1.042 445 V CB -0.478 31.153 31.823 -0.319 0.000 0.650 445 V HN 0.396 nan 8.190 nan 0.000 0.450 446 W N 1.139 122.549 121.300 0.184 0.000 2.318 446 W HA -0.235 4.362 4.660 -0.104 0.000 0.313 446 W C 2.570 179.335 176.519 0.409 0.000 1.221 446 W CA 2.330 59.862 57.345 0.311 0.000 1.266 446 W CB -0.588 29.023 29.460 0.251 0.000 1.150 446 W HN 0.363 nan 8.180 nan 0.000 0.496 447 S N 0.619 116.749 115.700 0.716 0.000 2.382 447 S HA -0.237 4.178 4.470 -0.092 0.000 0.228 447 S C 1.570 176.477 174.600 0.512 0.000 1.027 447 S CA 1.538 60.117 58.200 0.632 0.000 0.991 447 S CB -1.150 62.385 63.200 0.557 0.000 0.823 447 S HN 0.299 nan 8.310 nan 0.000 0.469 448 F N 2.767 122.928 119.950 0.351 0.000 2.126 448 F HA -0.093 4.357 4.527 -0.128 0.000 0.299 448 F C 2.324 178.211 175.800 0.145 0.000 1.096 448 F CA 1.217 59.380 58.000 0.271 0.000 1.255 448 F CB -1.003 38.201 39.000 0.341 0.000 0.997 448 F HN 0.232 nan 8.300 nan 0.000 0.479 449 G N 1.000 109.882 108.800 0.137 0.000 2.476 449 G HA2 -0.275 3.630 3.960 -0.092 0.000 0.218 449 G HA3 -0.275 3.630 3.960 -0.092 0.000 0.218 449 G C 1.648 176.661 174.900 0.188 0.000 1.164 449 G CA 1.207 46.212 45.100 -0.158 0.000 0.768 449 G HN 0.359 nan 8.290 nan 0.000 0.560 450 I N 0.596 121.412 120.570 0.410 0.000 2.226 450 I HA -0.084 4.031 4.170 -0.092 0.000 0.245 450 I C 2.633 178.825 176.117 0.126 0.000 1.100 450 I CA 0.721 62.157 61.300 0.226 0.000 1.374 450 I CB -1.195 36.855 38.000 0.082 0.000 1.057 450 I HN 0.168 nan 8.210 nan 0.000 0.413 451 L N 0.973 122.274 121.223 0.130 0.000 2.083 451 L HA -0.145 4.139 4.340 -0.092 0.000 0.209 451 L C 2.378 179.178 176.870 -0.117 0.000 1.083 451 L CA 1.611 56.477 54.840 0.044 0.000 0.752 451 L CB -0.686 41.361 42.059 -0.021 0.000 0.899 451 L HN 0.105 nan 8.230 nan 0.000 0.433 452 L N -0.661 120.403 121.223 -0.264 0.000 2.043 452 L HA -0.264 4.021 4.340 -0.092 0.000 0.212 452 L C 2.620 179.436 176.870 -0.090 0.000 1.075 452 L CA 2.058 56.755 54.840 -0.238 0.000 0.752 452 L CB -1.227 40.654 42.059 -0.296 0.000 0.891 452 L HN 0.571 nan 8.230 nan 0.000 0.432 453 T N -3.059 111.484 114.554 -0.018 0.000 2.777 453 T HA -0.196 4.099 4.350 -0.092 0.000 0.266 453 T C 1.587 176.285 174.700 -0.002 0.000 1.040 453 T CA 1.327 63.430 62.100 0.005 0.000 1.141 453 T CB -0.296 68.584 68.868 0.020 0.000 0.868 453 T HN 0.386 nan 8.240 nan 0.000 0.444 454 E N 1.098 121.315 120.200 0.028 0.000 2.058 454 E HA -0.070 4.225 4.350 -0.092 0.000 0.194 454 E C 2.315 178.939 176.600 0.039 0.000 0.997 454 E CA 1.416 57.859 56.400 0.070 0.000 0.801 454 E CB -0.429 29.371 29.700 0.167 0.000 0.746 454 E HN 0.479 nan 8.360 nan 0.000 0.450 455 L N 0.703 121.933 121.223 0.012 0.000 2.012 455 L HA -0.198 4.087 4.340 -0.092 0.000 0.210 455 L C 2.842 179.710 176.870 -0.003 0.000 1.073 455 L CA 1.803 56.644 54.840 0.002 0.000 0.748 455 L CB -0.796 41.245 42.059 -0.029 0.000 0.891 455 L HN 0.337 nan 8.230 nan 0.000 0.431 456 T N -5.295 109.251 114.554 -0.014 0.000 3.067 456 T HA -0.060 4.235 4.350 -0.092 0.000 0.261 456 T C 1.469 176.166 174.700 -0.004 0.000 1.110 456 T CA 0.960 63.055 62.100 -0.008 0.000 1.113 456 T CB -0.436 68.424 68.868 -0.013 0.000 0.917 456 T HN 0.424 nan 8.240 nan 0.000 0.499 457 T N -1.098 113.453 114.554 -0.004 0.000 3.086 457 T HA 0.334 4.629 4.350 -0.092 0.000 0.250 457 T C 0.523 175.221 174.700 -0.003 0.000 1.074 457 T CA -0.539 61.557 62.100 -0.007 0.000 0.988 457 T CB -0.527 68.335 68.868 -0.011 0.000 0.988 457 T HN 0.409 nan 8.240 nan 0.000 0.530 458 K N 0.781 121.181 120.400 0.000 0.000 3.096 458 K HA -0.137 4.128 4.320 -0.092 0.000 0.266 458 K C 0.987 177.593 176.600 0.010 0.000 1.043 458 K CA 0.434 56.718 56.287 -0.004 0.000 0.758 458 K CB -1.849 30.634 32.500 -0.028 0.000 1.260 458 K HN 0.860 nan 8.250 nan 0.000 0.481 459 G N -0.723 108.100 108.800 0.037 0.000 2.179 459 G HA2 -0.263 3.642 3.960 -0.092 0.000 0.220 459 G HA3 -0.263 3.642 3.960 -0.092 0.000 0.220 459 G C 0.053 175.000 174.900 0.079 0.000 0.990 459 G CA -0.055 45.085 45.100 0.067 0.000 0.646 459 G HN 0.152 nan 8.290 nan 0.000 0.517 460 R N 0.103 120.634 120.500 0.052 0.000 2.827 460 R HA 0.384 4.668 4.340 -0.092 0.000 0.269 460 R C 0.902 177.248 176.300 0.078 0.000 1.048 460 R CA -0.266 55.864 56.100 0.049 0.000 1.173 460 R CB 0.033 30.342 30.300 0.014 0.000 1.070 460 R HN 0.220 nan 8.270 nan 0.000 0.498 461 V N 4.669 124.630 119.914 0.077 0.000 2.637 461 V HA 0.093 4.158 4.120 -0.092 0.000 0.296 461 V C -1.538 174.518 176.094 -0.064 0.000 1.046 461 V CA -1.161 61.189 62.300 0.082 0.000 1.066 461 V CB 0.785 32.679 31.823 0.118 0.000 0.968 461 V HN 0.675 nan 8.190 nan 0.000 0.483 462 P HA 0.082 nan 4.420 nan 0.000 0.270 462 P C -0.744 176.443 177.300 -0.187 0.000 1.223 462 P CA 0.018 62.891 63.100 -0.380 0.000 0.785 462 P CB 0.046 31.346 31.700 -0.666 0.000 0.923 463 Y N -2.248 117.966 120.300 -0.144 0.000 3.178 463 Y HA -0.146 4.346 4.550 -0.096 0.000 0.200 463 Y C -1.599 174.261 175.900 -0.066 0.000 1.427 463 Y CA -0.273 57.777 58.100 -0.084 0.000 1.250 463 Y CB -2.920 35.474 38.460 -0.111 0.000 1.421 463 Y HN 0.386 nan 8.280 nan 0.000 0.506 464 P HA 0.132 nan 4.420 nan 0.000 0.260 464 P C 1.268 178.583 177.300 0.025 0.000 1.172 464 P CA 2.034 65.148 63.100 0.022 0.000 0.760 464 P CB 0.919 32.620 31.700 0.003 0.000 0.773 465 G N 2.549 111.360 108.800 0.019 0.000 2.234 465 G HA2 -0.278 3.626 3.960 -0.092 0.000 0.260 465 G HA3 -0.278 3.626 3.960 -0.092 0.000 0.260 465 G C 0.163 175.058 174.900 -0.008 0.000 0.987 465 G CA 0.086 45.188 45.100 0.004 0.000 0.625 465 G HN 0.501 nan 8.290 nan 0.000 0.532 466 M N 1.514 121.111 119.600 -0.004 0.000 2.249 466 M HA 0.548 4.972 4.480 -0.092 0.000 0.351 466 M C 1.005 177.282 176.300 -0.038 0.000 1.180 466 M CA -0.726 54.549 55.300 -0.042 0.000 1.127 466 M CB 1.691 34.246 32.600 -0.076 0.000 1.546 466 M HN 0.322 nan 8.290 nan 0.000 0.461 467 V N 0.345 120.226 119.914 -0.054 0.000 3.036 467 V HA 0.285 4.350 4.120 -0.092 0.000 0.308 467 V C 1.040 177.087 176.094 -0.077 0.000 1.070 467 V CA -0.813 61.460 62.300 -0.045 0.000 1.056 467 V CB 0.480 32.282 31.823 -0.035 0.000 1.084 467 V HN 0.842 nan 8.190 nan 0.000 0.471 468 N N 1.363 120.029 118.700 -0.057 0.000 2.037 468 N HA -0.239 4.445 4.740 -0.092 0.000 0.196 468 N C 1.707 177.152 175.510 -0.110 0.000 1.034 468 N CA 2.336 55.339 53.050 -0.079 0.000 0.861 468 N CB -0.735 37.731 38.487 -0.034 0.000 1.039 468 N HN 0.783 nan 8.380 nan 0.000 0.427 469 R N 1.203 121.652 120.500 -0.085 0.000 2.193 469 R HA -0.008 4.277 4.340 -0.092 0.000 0.229 469 R C 1.936 178.169 176.300 -0.112 0.000 1.110 469 R CA 1.044 57.091 56.100 -0.088 0.000 0.988 469 R CB -0.024 30.237 30.300 -0.065 0.000 0.871 469 R HN 0.389 nan 8.270 nan 0.000 0.458 470 E N -0.920 119.205 120.200 -0.126 0.000 2.122 470 E HA -0.078 4.217 4.350 -0.092 0.000 0.190 470 E C 1.631 178.104 176.600 -0.212 0.000 0.977 470 E CA 0.819 57.131 56.400 -0.147 0.000 0.820 470 E CB 0.304 29.925 29.700 -0.131 0.000 0.770 470 E HN 0.159 nan 8.360 nan 0.000 0.462 471 V N 1.540 121.289 119.914 -0.275 0.000 2.261 471 V HA -0.261 3.804 4.120 -0.092 0.000 0.246 471 V C 2.460 178.353 176.094 -0.336 0.000 1.047 471 V CA 1.418 63.446 62.300 -0.454 0.000 1.015 471 V CB -0.472 30.962 31.823 -0.649 0.000 0.642 471 V HN 0.277 nan 8.190 nan 0.000 0.446 472 L N 0.464 121.539 121.223 -0.247 0.000 1.990 472 L HA -0.228 4.056 4.340 -0.092 0.000 0.213 472 L C 2.200 178.984 176.870 -0.143 0.000 1.072 472 L CA 2.312 57.038 54.840 -0.189 0.000 0.755 472 L CB -0.862 41.100 42.059 -0.161 0.000 0.889 472 L HN 0.341 nan 8.230 nan 0.000 0.432 473 D N -1.025 119.299 120.400 -0.126 0.000 2.092 473 D HA -0.203 4.382 4.640 -0.092 0.000 0.193 473 D C 2.231 178.486 176.300 -0.075 0.000 0.994 473 D CA 1.194 55.139 54.000 -0.092 0.000 0.828 473 D CB -0.258 40.490 40.800 -0.086 0.000 0.963 473 D HN 0.401 nan 8.370 nan 0.000 0.450 474 Q N 0.269 120.008 119.800 -0.103 0.000 2.084 474 Q HA -0.061 4.223 4.340 -0.092 0.000 0.202 474 Q C 2.540 178.574 176.000 0.056 0.000 0.978 474 Q CA 0.522 56.285 55.803 -0.065 0.000 0.844 474 Q CB -0.544 28.067 28.738 -0.211 0.000 0.898 474 Q HN 0.231 nan 8.270 nan 0.000 0.426 475 V N 1.578 121.507 119.914 0.025 0.000 2.358 475 V HA -0.242 3.823 4.120 -0.092 0.000 0.246 475 V C 2.675 178.816 176.094 0.079 0.000 1.047 475 V CA 2.341 64.703 62.300 0.103 0.000 1.035 475 V CB -1.049 30.808 31.823 0.057 0.000 0.658 475 V HN 0.528 nan 8.190 nan 0.000 0.452 476 E N 0.347 120.551 120.200 0.007 0.000 2.153 476 E HA -0.251 4.043 4.350 -0.092 0.000 0.194 476 E C 2.202 178.823 176.600 0.034 0.000 0.988 476 E CA 1.696 58.099 56.400 0.005 0.000 0.811 476 E CB -0.841 28.839 29.700 -0.034 0.000 0.746 476 E HN 0.718 nan 8.360 nan 0.000 0.466 477 R N -0.330 120.194 120.500 0.040 0.000 2.319 477 R HA 0.450 4.735 4.340 -0.092 0.000 0.204 477 R C 2.182 178.532 176.300 0.083 0.000 0.954 477 R CA 1.226 57.356 56.100 0.050 0.000 1.066 477 R CB -1.171 29.150 30.300 0.035 0.000 0.991 477 R HN 1.536 nan 8.270 nan 0.000 0.486 478 G N -1.830 107.033 108.800 0.106 0.000 2.175 478 G HA2 -0.282 3.622 3.960 -0.092 0.000 0.244 478 G HA3 -0.282 3.622 3.960 -0.092 0.000 0.244 478 G C 0.148 175.135 174.900 0.146 0.000 0.982 478 G CA 0.165 45.336 45.100 0.118 0.000 0.641 478 G HN 0.856 nan 8.290 nan 0.000 0.527 479 Y N 2.319 122.649 120.300 0.051 0.000 2.480 479 Y HA 0.566 5.060 4.550 -0.094 0.000 0.338 479 Y C 0.654 176.599 175.900 0.075 0.000 1.220 479 Y CA 0.042 58.176 58.100 0.057 0.000 1.430 479 Y CB 0.520 39.005 38.460 0.041 0.000 1.311 479 Y HN 0.232 nan 8.280 nan 0.000 0.575 480 R N 5.609 125.675 120.500 -0.722 0.000 2.668 480 R HA 0.286 4.570 4.340 -0.092 0.000 0.272 480 R C -1.066 174.693 176.300 -0.901 0.000 1.019 480 R CA -1.140 54.624 56.100 -0.560 0.000 0.894 480 R CB 1.695 31.898 30.300 -0.162 0.000 1.228 480 R HN 0.864 nan 8.270 nan 0.000 0.460 481 M N 4.410 123.653 119.600 -0.595 0.000 2.261 481 M HA 0.053 4.477 4.480 -0.092 0.000 0.350 481 M C -1.585 174.674 176.300 -0.068 0.000 1.343 481 M CA -0.505 54.591 55.300 -0.339 0.000 1.003 481 M CB 0.188 32.559 32.600 -0.382 0.000 1.848 481 M HN 0.180 nan 8.290 nan 0.000 0.456 482 P HA -0.015 nan 4.420 nan 0.000 0.274 482 P C -0.568 176.425 177.300 -0.512 0.000 1.260 482 P CA -0.564 62.409 63.100 -0.211 0.000 0.793 482 P CB 0.439 32.065 31.700 -0.124 0.000 1.048 483 C N 2.763 121.572 119.300 -0.819 0.000 2.648 483 C HA 0.186 4.591 4.460 -0.092 0.000 0.406 483 C C -1.662 173.159 174.990 -0.282 0.000 1.406 483 C CA -1.081 57.496 59.018 -0.736 0.000 1.610 483 C CB -1.549 25.915 27.740 -0.461 0.000 2.451 483 C HN 0.407 nan 8.230 nan 0.000 0.608 484 P HA 0.264 nan 4.420 nan 0.000 0.272 484 P C -2.556 174.713 177.300 -0.052 0.000 1.223 484 P CA -1.254 61.795 63.100 -0.085 0.000 0.784 484 P CB -0.297 31.373 31.700 -0.050 0.000 0.923 485 P HA 0.044 nan 4.420 nan 0.000 0.259 485 P C 0.786 178.087 177.300 0.002 0.000 1.163 485 P CA 1.757 64.847 63.100 -0.017 0.000 0.760 485 P CB -0.697 30.994 31.700 -0.014 0.000 0.762 486 E N -0.174 120.034 120.200 0.013 0.000 3.170 486 E HA -0.277 4.018 4.350 -0.092 0.000 0.284 486 E C 0.338 176.982 176.600 0.073 0.000 0.967 486 E CA 1.100 57.525 56.400 0.041 0.000 0.919 486 E CB -2.131 27.593 29.700 0.040 0.000 1.469 486 E HN 0.716 nan 8.360 nan 0.000 0.444 487 C N 1.117 120.449 119.300 0.054 0.000 2.295 487 C HA 0.749 5.153 4.460 -0.092 0.000 0.331 487 C C -2.275 172.770 174.990 0.092 0.000 1.280 487 C CA -1.799 57.263 59.018 0.073 0.000 1.746 487 C CB 0.607 28.368 27.740 0.035 0.000 2.328 487 C HN 0.485 nan 8.230 nan 0.000 0.521 488 P HA 0.223 nan 4.420 nan 0.000 0.265 488 P C 0.827 178.213 177.300 0.143 0.000 1.193 488 P CA 0.979 64.175 63.100 0.160 0.000 0.765 488 P CB 0.440 32.283 31.700 0.239 0.000 0.823 489 E N 2.428 122.697 120.200 0.115 0.000 2.114 489 E HA -0.305 3.990 4.350 -0.092 0.000 0.199 489 E C 1.954 178.636 176.600 0.137 0.000 1.008 489 E CA 2.429 58.902 56.400 0.122 0.000 0.810 489 E CB -1.605 28.147 29.700 0.086 0.000 0.739 489 E HN 0.619 nan 8.360 nan 0.000 0.456 490 S N -0.083 115.705 115.700 0.147 0.000 2.400 490 S HA -0.085 4.330 4.470 -0.092 0.000 0.232 490 S C 2.113 176.872 174.600 0.265 0.000 1.025 490 S CA 1.521 59.835 58.200 0.190 0.000 0.993 490 S CB -0.277 63.032 63.200 0.181 0.000 0.808 490 S HN 0.455 nan 8.310 nan 0.000 0.478 491 L N 1.307 122.689 121.223 0.264 0.000 2.179 491 L HA 0.122 4.407 4.340 -0.092 0.000 0.208 491 L C 2.497 179.377 176.870 0.016 0.000 1.096 491 L CA 1.674 56.605 54.840 0.152 0.000 0.779 491 L CB -0.848 41.225 42.059 0.024 0.000 0.922 491 L HN 0.513 nan 8.230 nan 0.000 0.443 492 H N -1.240 117.802 119.070 -0.048 0.000 2.456 492 H HA -0.182 4.318 4.556 -0.093 0.000 0.296 492 H C 1.549 176.769 175.328 -0.180 0.000 1.079 492 H CA 1.596 57.574 56.048 -0.116 0.000 1.322 492 H CB 0.344 30.072 29.762 -0.056 0.000 1.388 492 H HN 0.539 nan 8.280 nan 0.000 0.538 493 D N 0.110 120.392 120.400 -0.196 0.000 2.149 493 D HA -0.142 4.442 4.640 -0.092 0.000 0.201 493 D C 2.402 178.477 176.300 -0.375 0.000 0.972 493 D CA 0.554 54.392 54.000 -0.270 0.000 0.835 493 D CB -0.134 40.601 40.800 -0.109 0.000 0.966 493 D HN 0.282 nan 8.370 nan 0.000 0.476 494 L N 0.139 121.146 121.223 -0.360 0.000 2.013 494 L HA -0.149 4.136 4.340 -0.092 0.000 0.212 494 L C 2.289 178.816 176.870 -0.572 0.000 1.073 494 L CA 1.720 56.276 54.840 -0.473 0.000 0.753 494 L CB -0.506 41.285 42.059 -0.448 0.000 0.890 494 L HN 0.194 nan 8.230 nan 0.000 0.432 495 M N -2.146 117.035 119.600 -0.698 0.000 2.080 495 M HA -0.300 4.124 4.480 -0.092 0.000 0.260 495 M C 2.413 177.778 176.300 -1.559 0.000 1.068 495 M CA 1.989 56.534 55.300 -1.258 0.000 1.109 495 M CB -0.839 30.986 32.600 -1.291 0.000 1.342 495 M HN 0.376 nan 8.290 nan 0.000 0.405 496 C N 0.244 118.935 119.300 -1.015 0.000 2.413 496 C HA -0.165 4.239 4.460 -0.092 0.000 0.277 496 C C 2.691 177.403 174.990 -0.464 0.000 1.265 496 C CA 0.959 59.608 59.018 -0.615 0.000 1.752 496 C CB -1.122 26.352 27.740 -0.442 0.000 1.998 496 C HN 0.566 nan 8.230 nan 0.000 0.489 497 Q N -0.899 118.618 119.800 -0.472 0.000 2.124 497 Q HA -0.193 4.092 4.340 -0.092 0.000 0.202 497 Q C 2.263 178.048 176.000 -0.358 0.000 0.977 497 Q CA 1.743 57.329 55.803 -0.362 0.000 0.850 497 Q CB -0.256 28.264 28.738 -0.363 0.000 0.901 497 Q HN 0.710 nan 8.270 nan 0.000 0.429 498 C N -0.672 118.313 119.300 -0.526 0.000 2.432 498 C HA -0.099 4.306 4.460 -0.092 0.000 0.282 498 C C 1.101 175.878 174.990 -0.355 0.000 1.388 498 C CA 0.056 58.802 59.018 -0.454 0.000 1.777 498 C CB -0.754 26.629 27.740 -0.595 0.000 1.882 498 C HN 0.623 nan 8.230 nan 0.000 0.520 499 W N 1.254 122.255 121.300 -0.499 0.000 3.194 499 W HA 0.323 4.921 4.660 -0.103 0.000 0.408 499 W C 0.671 177.063 176.519 -0.211 0.000 1.072 499 W CA -1.022 55.823 57.345 -0.833 0.000 1.953 499 W CB -1.000 27.857 29.460 -1.006 0.000 1.091 499 W HN 0.294 nan 8.180 nan 0.000 0.699 500 R N 1.360 121.914 120.500 0.090 0.000 2.623 500 R HA -0.021 4.263 4.340 -0.092 0.000 0.271 500 R C 1.660 178.133 176.300 0.289 0.000 1.043 500 R CA 0.165 56.343 56.100 0.131 0.000 1.083 500 R CB 1.100 31.419 30.300 0.031 0.000 0.974 500 R HN 0.044 nan 8.270 nan 0.000 0.436 501 K N 2.321 122.858 120.400 0.228 0.000 2.026 501 K HA -0.159 4.105 4.320 -0.092 0.000 0.208 501 K C 0.345 177.026 176.600 0.134 0.000 1.048 501 K CA 1.894 58.302 56.287 0.201 0.000 0.929 501 K CB -0.177 32.400 32.500 0.129 0.000 0.713 501 K HN 0.805 nan 8.250 nan 0.000 0.439 502 D N 1.658 122.112 120.400 0.089 0.000 2.338 502 D HA 0.099 4.683 4.640 -0.092 0.000 0.255 502 D C -2.045 174.291 176.300 0.061 0.000 1.237 502 D CA -1.755 52.278 54.000 0.054 0.000 0.883 502 D CB 0.622 41.437 40.800 0.025 0.000 1.087 502 D HN 0.103 nan 8.370 nan 0.000 0.485 503 P HA -0.075 nan 4.420 nan 0.000 0.218 503 P C 1.725 179.045 177.300 0.033 0.000 1.148 503 P CA 1.901 65.042 63.100 0.069 0.000 0.822 503 P CB 0.247 31.977 31.700 0.051 0.000 0.784 504 E N 0.363 120.571 120.200 0.014 0.000 2.409 504 E HA -0.174 4.121 4.350 -0.092 0.000 0.198 504 E C 1.665 178.249 176.600 -0.028 0.000 1.024 504 E CA 0.917 57.313 56.400 -0.007 0.000 0.861 504 E CB -1.080 28.616 29.700 -0.007 0.000 0.788 504 E HN 0.340 nan 8.360 nan 0.000 0.521 505 E N -0.329 119.856 120.200 -0.026 0.000 2.479 505 E HA 0.103 4.398 4.350 -0.092 0.000 0.193 505 E C 0.328 176.873 176.600 -0.092 0.000 1.049 505 E CA -0.064 56.303 56.400 -0.056 0.000 0.870 505 E CB 0.226 29.901 29.700 -0.041 0.000 0.944 505 E HN 0.446 nan 8.360 nan 0.000 0.492 506 R N 1.863 122.320 120.500 -0.073 0.000 2.539 506 R HA 0.193 4.477 4.340 -0.092 0.000 0.275 506 R C -2.207 173.982 176.300 -0.186 0.000 1.077 506 R CA -1.581 54.448 56.100 -0.118 0.000 1.097 506 R CB 0.034 30.303 30.300 -0.052 0.000 1.018 506 R HN -0.084 nan 8.270 nan 0.000 0.483 507 P HA -0.004 nan 4.420 nan 0.000 0.272 507 P C -0.267 176.883 177.300 -0.251 0.000 1.223 507 P CA -0.361 62.555 63.100 -0.307 0.000 0.784 507 P CB 0.528 32.014 31.700 -0.357 0.000 0.923 508 T N -1.229 113.234 114.554 -0.152 0.000 2.748 508 T HA 0.139 4.433 4.350 -0.092 0.000 0.304 508 T C 0.984 175.592 174.700 -0.153 0.000 1.041 508 T CA -0.006 62.027 62.100 -0.112 0.000 1.033 508 T CB -0.132 68.747 68.868 0.020 0.000 0.995 508 T HN 0.093 nan 8.240 nan 0.000 0.536 509 F N 0.244 120.165 119.950 -0.048 0.000 2.146 509 F HA 0.075 4.562 4.527 -0.066 0.000 0.298 509 F C 2.691 178.456 175.800 -0.059 0.000 1.096 509 F CA 1.544 59.469 58.000 -0.125 0.000 1.275 509 F CB -0.607 38.300 39.000 -0.155 0.000 1.008 509 F HN 0.872 nan 8.300 nan 0.000 0.480 510 E N -0.453 119.846 120.200 0.166 0.000 2.070 510 E HA -0.342 3.953 4.350 -0.092 0.000 0.197 510 E C 2.262 178.924 176.600 0.104 0.000 1.004 510 E CA 1.724 58.194 56.400 0.117 0.000 0.805 510 E CB -0.586 29.178 29.700 0.108 0.000 0.744 510 E HN 0.497 nan 8.360 nan 0.000 0.451 511 Y N 1.053 121.357 120.300 0.006 0.000 2.128 511 Y HA -0.227 4.266 4.550 -0.096 0.000 0.284 511 Y C 2.033 177.947 175.900 0.023 0.000 1.154 511 Y CA 1.978 60.079 58.100 0.002 0.000 1.149 511 Y CB -0.245 38.188 38.460 -0.045 0.000 0.976 511 Y HN 0.055 nan 8.280 nan 0.000 0.505 512 L N 0.031 121.326 121.223 0.121 0.000 2.046 512 L HA -0.266 4.019 4.340 -0.092 0.000 0.208 512 L C 2.708 179.628 176.870 0.083 0.000 1.077 512 L CA 1.907 56.787 54.840 0.066 0.000 0.747 512 L CB -0.794 41.201 42.059 -0.106 0.000 0.896 512 L HN 0.320 nan 8.230 nan 0.000 0.432 513 Q N 0.290 120.123 119.800 0.054 0.000 2.030 513 Q HA -0.272 4.013 4.340 -0.092 0.000 0.204 513 Q C 2.280 178.309 176.000 0.049 0.000 0.986 513 Q CA 2.148 57.991 55.803 0.067 0.000 0.843 513 Q CB -0.140 28.636 28.738 0.063 0.000 0.904 513 Q HN 0.501 nan 8.270 nan 0.000 0.420 514 A N 0.311 123.129 122.820 -0.004 0.000 1.902 514 A HA -0.196 4.069 4.320 -0.092 0.000 0.217 514 A C 1.894 179.445 177.584 -0.055 0.000 1.181 514 A CA 1.384 53.393 52.037 -0.048 0.000 0.623 514 A CB -1.082 17.857 19.000 -0.101 0.000 0.818 514 A HN 0.643 nan 8.150 nan 0.000 0.443 515 F N 0.631 120.427 119.950 -0.256 0.000 2.069 515 F HA -0.195 4.275 4.527 -0.095 0.000 0.298 515 F C 1.947 177.735 175.800 -0.019 0.000 1.113 515 F CA 2.051 59.939 58.000 -0.187 0.000 1.214 515 F CB -0.301 38.565 39.000 -0.223 0.000 0.978 515 F HN 0.153 nan 8.300 nan 0.000 0.474 516 L N 0.083 121.415 121.223 0.182 0.000 2.046 516 L HA -0.219 4.066 4.340 -0.092 0.000 0.208 516 L C 2.382 179.276 176.870 0.040 0.000 1.077 516 L CA 1.779 56.679 54.840 0.099 0.000 0.747 516 L CB -0.862 41.300 42.059 0.171 0.000 0.896 516 L HN 0.176 nan 8.230 nan 0.000 0.432 517 E N -0.045 120.180 120.200 0.041 0.000 2.110 517 E HA -0.218 4.077 4.350 -0.092 0.000 0.193 517 E C 1.173 177.782 176.600 0.016 0.000 0.988 517 E CA 1.312 57.736 56.400 0.040 0.000 0.804 517 E CB 0.002 29.721 29.700 0.031 0.000 0.745 517 E HN 0.437 nan 8.360 nan 0.000 0.458 518 D N -0.943 119.421 120.400 -0.060 0.000 2.339 518 D HA -0.039 4.546 4.640 -0.092 0.000 0.217 518 D C 1.014 177.200 176.300 -0.191 0.000 1.050 518 D CA 0.056 53.992 54.000 -0.107 0.000 0.856 518 D CB -0.040 40.677 40.800 -0.139 0.000 0.922 518 D HN 0.191 nan 8.370 nan 0.000 0.518 519 Y N 0.394 120.467 120.300 -0.380 0.000 2.097 519 Y HA -0.263 4.235 4.550 -0.087 0.000 0.282 519 Y C 1.388 176.918 175.900 -0.615 0.000 1.152 519 Y CA 1.670 59.373 58.100 -0.661 0.000 1.136 519 Y CB -0.282 37.709 38.460 -0.781 0.000 0.975 519 Y HN -0.104 nan 8.280 nan 0.000 0.498 520 F N -1.063 118.836 119.950 -0.087 0.000 2.802 520 F HA -0.032 4.438 4.527 -0.095 0.000 0.300 520 F C 2.018 177.753 175.800 -0.109 0.000 1.168 520 F CA 1.180 59.117 58.000 -0.105 0.000 1.433 520 F CB -0.351 38.638 39.000 -0.020 0.000 1.115 520 F HN -0.019 nan 8.300 nan 0.000 0.582 521 T N -2.379 112.154 114.554 -0.036 0.000 3.071 521 T HA -0.003 4.292 4.350 -0.092 0.000 0.239 521 T C 2.073 176.703 174.700 -0.117 0.000 0.997 521 T CA 0.916 62.990 62.100 -0.044 0.000 1.134 521 T CB 0.027 68.883 68.868 -0.021 0.000 0.928 521 T HN 0.034 nan 8.240 nan 0.000 0.453 522 S N 0.933 116.515 115.700 -0.196 0.000 2.421 522 S HA 0.035 4.449 4.470 -0.092 0.000 0.224 522 S C 2.089 176.524 174.600 -0.276 0.000 1.035 522 S CA 0.838 58.915 58.200 -0.205 0.000 0.953 522 S CB -0.070 63.000 63.200 -0.215 0.000 0.810 522 S HN 0.422 nan 8.310 nan 0.000 0.497 523 T N 0.875 115.140 114.554 -0.481 0.000 3.045 523 T HA 0.183 4.478 4.350 -0.092 0.000 0.239 523 T C 0.357 174.734 174.700 -0.538 0.000 1.008 523 T CA 0.440 62.198 62.100 -0.570 0.000 1.143 523 T CB 0.132 68.421 68.868 -0.965 0.000 0.894 523 T HN 0.061 nan 8.240 nan 0.000 0.451 524 E N 1.668 121.458 120.200 -0.684 0.000 3.588 524 E HA 0.211 4.506 4.350 -0.092 0.000 0.213 524 E C -1.990 174.560 176.600 -0.084 0.000 1.168 524 E CA -1.807 54.387 56.400 -0.343 0.000 1.254 524 E CB 1.092 30.584 29.700 -0.346 0.000 1.302 524 E HN 0.314 nan 8.360 nan 0.000 0.429 525 P HA -0.155 nan 4.420 nan 0.000 0.221 525 P C 0.703 178.057 177.300 0.089 0.000 1.145 525 P CA 1.155 64.266 63.100 0.020 0.000 0.795 525 P CB 0.494 32.184 31.700 -0.016 0.000 0.775 526 Q N -1.937 117.915 119.800 0.088 0.000 2.219 526 Q HA 0.067 4.351 4.340 -0.092 0.000 0.209 526 Q C 0.282 176.360 176.000 0.130 0.000 0.854 526 Q CA -0.716 55.139 55.803 0.087 0.000 0.960 526 Q CB -0.104 28.657 28.738 0.040 0.000 1.116 526 Q HN 0.278 nan 8.270 nan 0.000 0.500 527 Y N 2.206 122.570 120.300 0.107 0.000 2.986 527 Y HA -0.199 4.297 4.550 -0.089 0.000 0.342 527 Y C -0.265 175.697 175.900 0.103 0.000 1.275 527 Y CA 0.754 58.950 58.100 0.160 0.000 1.527 527 Y CB 0.510 39.190 38.460 0.368 0.000 1.296 527 Y HN 0.002 nan 8.280 nan 0.000 0.628 528 Q N 6.707 125.902 119.800 -1.009 0.000 2.289 528 Q HA 0.308 4.593 4.340 -0.092 0.000 0.270 528 Q C -2.708 172.682 176.000 -1.016 0.000 1.038 528 Q CA -1.988 53.326 55.803 -0.814 0.000 0.812 528 Q CB 2.088 30.631 28.738 -0.325 0.000 1.300 528 Q HN 0.547 nan 8.270 nan 0.000 0.427 529 P HA 0.178 nan 4.420 nan 0.000 0.271 529 P C -0.138 177.081 177.300 -0.135 0.000 1.216 529 P CA 0.170 63.123 63.100 -0.246 0.000 0.771 529 P CB 1.020 32.692 31.700 -0.047 0.000 0.864 530 G N 1.081 109.859 108.800 -0.037 0.000 2.857 530 G HA2 0.462 4.367 3.960 -0.092 0.000 0.217 530 G HA3 0.462 4.367 3.960 -0.092 0.000 0.217 530 G C 1.130 176.028 174.900 -0.004 0.000 1.357 530 G CA 0.189 45.276 45.100 -0.022 0.000 1.033 530 G HN 0.387 nan 8.290 nan 0.000 0.571 531 E N -0.603 119.594 120.200 -0.005 0.000 2.153 531 E HA -0.110 4.184 4.350 -0.092 0.000 0.194 531 E C 1.717 178.311 176.600 -0.010 0.000 0.988 531 E CA 1.844 58.237 56.400 -0.010 0.000 0.811 531 E CB -0.392 29.299 29.700 -0.015 0.000 0.746 531 E HN 0.490 nan 8.360 nan 0.000 0.466 532 N N -2.084 116.619 118.700 0.006 0.000 2.266 532 N HA 0.268 4.953 4.740 -0.092 0.000 0.217 532 N C 0.119 175.650 175.510 0.036 0.000 1.211 532 N CA 0.006 53.058 53.050 0.003 0.000 0.881 532 N CB 1.251 39.734 38.487 -0.006 0.000 1.153 532 N HN 0.253 nan 8.380 nan 0.000 0.489 533 L N 0.000 121.271 121.223 0.080 0.000 2.949 533 L HA 0.000 4.285 4.340 -0.092 0.000 0.249 533 L CA 0.000 54.928 54.840 0.147 0.000 0.813 533 L CB 0.000 42.139 42.059 0.133 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502