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 3lli_1_A DATA FIRST_RESID 294 DATA SEQUENCE ADRSKIYMAD LESALHYILR IEVGRFPVLE GQRLVALKKF VAVLAKYFPG DATA SEQUENCE RPLVQNFLHS VNEWLKRQKR NKIPYSFFKT ALDDRKEGAV LAKKVNWIGc DATA SEQUENCE QGSEPHFRGF PcSLWVLFHF LTVQAARQNV DHSQEAAKAK EVLPAIRGYV DATA SEQUENCE HYFFGCRDCA SHFEQMAAAS MHRVGSPNAA VLWLWSSHNR VNARLAGAPS DATA SEQUENCE EDPQFPKVQW PPRELCSACH NERLDVPVWD VEATLNFLKA HFSPSNIILD DATA SEQUENCE F 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 294 A HA 0.000 nan 4.320 nan 0.000 0.244 294 A C 0.000 177.756 177.584 0.287 0.000 1.274 294 A CA 0.000 52.106 52.037 0.115 0.000 0.836 294 A CB 0.000 19.006 19.000 0.010 0.000 0.831 295 D N -0.489 120.191 120.400 0.465 0.000 2.217 295 D HA 0.464 5.118 4.640 0.023 0.000 0.243 295 D C 0.797 177.283 176.300 0.310 0.000 1.054 295 D CA -0.512 53.678 54.000 0.318 0.000 0.838 295 D CB 1.565 42.507 40.800 0.237 0.000 1.162 295 D HN 0.508 nan 8.370 nan 0.000 0.472 296 R N 0.885 121.546 120.500 0.267 0.000 2.148 296 R HA -0.060 4.293 4.340 0.023 0.000 0.223 296 R C 1.910 178.420 176.300 0.350 0.000 1.088 296 R CA 1.009 57.292 56.100 0.305 0.000 0.985 296 R CB 0.159 30.627 30.300 0.281 0.000 0.880 296 R HN 0.413 nan 8.270 nan 0.000 0.451 297 S N -0.260 115.598 115.700 0.264 0.000 2.528 297 S HA 0.115 4.598 4.470 0.023 0.000 0.219 297 S C 0.629 175.276 174.600 0.079 0.000 0.985 297 S CA 0.085 58.455 58.200 0.284 0.000 0.914 297 S CB 0.331 63.638 63.200 0.177 0.000 0.776 297 S HN -0.100 nan 8.310 nan 0.000 0.526 298 K N 1.395 121.796 120.400 0.002 0.000 2.123 298 K HA 0.537 4.870 4.320 0.023 0.000 0.259 298 K C -0.676 175.738 176.600 -0.311 0.000 0.960 298 K CA -0.554 55.590 56.287 -0.239 0.000 0.872 298 K CB 1.552 33.853 32.500 -0.332 0.000 1.079 298 K HN 0.272 nan 8.250 nan 0.000 0.440 299 I N 3.065 123.409 120.570 -0.376 0.000 2.354 299 I HA 0.222 4.406 4.170 0.023 0.000 0.292 299 I C -0.691 175.240 176.117 -0.310 0.000 0.989 299 I CA -0.973 60.219 61.300 -0.180 0.000 1.188 299 I CB 0.821 38.834 38.000 0.021 0.000 1.342 299 I HN 0.369 nan 8.210 nan 0.000 0.457 300 Y N 5.700 126.065 120.300 0.109 0.000 2.335 300 Y HA 0.151 4.721 4.550 0.033 0.000 0.339 300 Y C 1.048 177.005 175.900 0.095 0.000 0.987 300 Y CA -0.764 57.393 58.100 0.095 0.000 1.140 300 Y CB 1.491 40.016 38.460 0.109 0.000 1.173 300 Y HN 0.590 nan 8.280 nan 0.000 0.486 301 M N 3.123 122.820 119.600 0.161 0.000 2.255 301 M HA -0.236 4.257 4.480 0.023 0.000 0.259 301 M C 1.944 178.342 176.300 0.163 0.000 1.071 301 M CA 1.973 57.341 55.300 0.113 0.000 1.074 301 M CB -0.454 32.188 32.600 0.070 0.000 1.384 301 M HN 0.824 nan 8.290 nan 0.000 0.415 302 A N -0.528 122.405 122.820 0.189 0.000 1.972 302 A HA -0.164 4.170 4.320 0.023 0.000 0.219 302 A C 1.880 179.576 177.584 0.188 0.000 1.169 302 A CA 1.951 54.071 52.037 0.139 0.000 0.635 302 A CB -0.805 18.258 19.000 0.105 0.000 0.810 302 A HN 0.586 nan 8.150 nan 0.000 0.446 303 D N 0.155 120.741 120.400 0.309 0.000 2.091 303 D HA -0.068 4.585 4.640 0.023 0.000 0.199 303 D C 1.993 178.542 176.300 0.415 0.000 0.980 303 D CA 1.037 55.311 54.000 0.457 0.000 0.831 303 D CB -0.313 40.743 40.800 0.426 0.000 0.987 303 D HN 0.429 nan 8.370 nan 0.000 0.460 304 L N 0.871 122.282 121.223 0.314 0.000 2.131 304 L HA -0.142 4.212 4.340 0.023 0.000 0.210 304 L C 2.318 179.429 176.870 0.403 0.000 1.092 304 L CA 1.073 56.118 54.840 0.342 0.000 0.759 304 L CB -0.270 41.912 42.059 0.205 0.000 0.903 304 L HN 0.002 nan 8.230 nan 0.000 0.435 305 E N -0.578 119.801 120.200 0.299 0.000 2.122 305 E HA -0.102 4.262 4.350 0.023 0.000 0.190 305 E C 2.289 178.978 176.600 0.147 0.000 0.977 305 E CA 0.887 57.403 56.400 0.194 0.000 0.820 305 E CB 0.185 29.956 29.700 0.118 0.000 0.770 305 E HN 0.292 nan 8.360 nan 0.000 0.462 306 S N 0.673 116.444 115.700 0.119 0.000 2.423 306 S HA -0.116 4.368 4.470 0.023 0.000 0.231 306 S C 1.954 176.765 174.600 0.352 0.000 1.014 306 S CA 0.765 58.987 58.200 0.036 0.000 0.965 306 S CB -0.034 62.850 63.200 -0.527 0.000 0.785 306 S HN 0.341 nan 8.310 nan 0.000 0.495 307 A N 1.825 124.927 122.820 0.470 0.000 1.855 307 A HA 0.001 4.335 4.320 0.023 0.000 0.215 307 A C 2.073 179.923 177.584 0.442 0.000 1.191 307 A CA 1.099 53.470 52.037 0.556 0.000 0.613 307 A CB -0.744 18.463 19.000 0.344 0.000 0.829 307 A HN 0.447 nan 8.150 nan 0.000 0.442 308 L N -1.436 119.936 121.223 0.247 0.000 2.046 308 L HA -0.226 4.128 4.340 0.023 0.000 0.208 308 L C 2.698 179.682 176.870 0.191 0.000 1.077 308 L CA 1.957 56.873 54.840 0.127 0.000 0.747 308 L CB -0.808 41.187 42.059 -0.107 0.000 0.896 308 L HN 0.670 nan 8.230 nan 0.000 0.432 309 H N -0.951 118.180 119.070 0.102 0.000 2.387 309 H HA -0.254 4.316 4.556 0.023 0.000 0.299 309 H C 2.143 177.534 175.328 0.106 0.000 1.090 309 H CA 1.847 57.929 56.048 0.057 0.000 1.332 309 H CB -0.188 29.568 29.762 -0.010 0.000 1.386 309 H HN 0.308 nan 8.280 nan 0.000 0.516 310 Y N 0.067 120.377 120.300 0.016 0.000 2.163 310 Y HA -0.112 4.450 4.550 0.020 0.000 0.288 310 Y C 2.320 178.142 175.900 -0.130 0.000 1.136 310 Y CA 1.723 59.754 58.100 -0.115 0.000 1.147 310 Y CB -0.185 38.265 38.460 -0.017 0.000 0.987 310 Y HN 0.204 nan 8.280 nan 0.000 0.509 311 I N -0.271 120.482 120.570 0.305 0.000 2.127 311 I HA -0.371 3.813 4.170 0.023 0.000 0.241 311 I C 2.184 178.408 176.117 0.179 0.000 1.075 311 I CA 1.552 63.034 61.300 0.304 0.000 1.334 311 I CB -0.470 37.710 38.000 0.299 0.000 1.040 311 I HN 0.247 nan 8.210 nan 0.000 0.405 312 L N -0.221 121.088 121.223 0.143 0.000 2.056 312 L HA -0.154 4.200 4.340 0.023 0.000 0.207 312 L C 2.736 179.697 176.870 0.153 0.000 1.078 312 L CA 1.107 56.059 54.840 0.186 0.000 0.749 312 L CB -0.513 41.638 42.059 0.153 0.000 0.901 312 L HN 0.199 nan 8.230 nan 0.000 0.433 313 R N -0.457 119.994 120.500 -0.081 0.000 2.090 313 R HA 0.108 4.462 4.340 0.023 0.000 0.219 313 R C 2.074 178.257 176.300 -0.195 0.000 1.100 313 R CA 0.945 56.974 56.100 -0.119 0.000 0.991 313 R CB -0.123 29.951 30.300 -0.377 0.000 0.893 313 R HN 0.271 nan 8.270 nan 0.000 0.443 314 I N 0.887 121.225 120.570 -0.386 0.000 2.499 314 I HA -0.036 4.148 4.170 0.023 0.000 0.243 314 I C 2.149 178.101 176.117 -0.276 0.000 1.085 314 I CA 0.802 61.816 61.300 -0.477 0.000 1.422 314 I CB -1.038 36.342 38.000 -1.033 0.000 1.165 314 I HN 0.085 nan 8.210 nan 0.000 0.440 315 E N 1.208 121.328 120.200 -0.134 0.000 2.031 315 E HA -0.136 4.228 4.350 0.023 0.000 0.193 315 E C 2.351 179.135 176.600 0.307 0.000 0.994 315 E CA 1.218 57.709 56.400 0.150 0.000 0.800 315 E CB -0.161 29.767 29.700 0.379 0.000 0.752 315 E HN 0.236 nan 8.360 nan 0.000 0.447 316 V N 0.997 121.060 119.914 0.248 0.000 2.626 316 V HA -0.128 4.006 4.120 0.023 0.000 0.252 316 V C 2.257 178.406 176.094 0.091 0.000 1.067 316 V CA 1.742 64.246 62.300 0.341 0.000 1.081 316 V CB -0.688 31.303 31.823 0.280 0.000 0.686 316 V HN 0.339 nan 8.190 nan 0.000 0.468 317 G N -0.500 108.065 108.800 -0.391 0.000 2.776 317 G HA2 -0.189 3.784 3.960 0.023 0.000 0.209 317 G HA3 -0.189 3.784 3.960 0.023 0.000 0.209 317 G C 1.569 176.128 174.900 -0.568 0.000 1.145 317 G CA 0.253 44.666 45.100 -1.145 0.000 0.791 317 G HN 0.463 nan 8.290 nan 0.000 0.530 318 R N -0.652 119.642 120.500 -0.343 0.000 2.276 318 R HA 0.142 4.496 4.340 0.023 0.000 0.203 318 R C -0.320 175.553 176.300 -0.712 0.000 1.017 318 R CA 0.064 55.858 56.100 -0.510 0.000 1.010 318 R CB -0.115 29.833 30.300 -0.586 0.000 0.900 318 R HN 0.232 nan 8.270 nan 0.000 0.469 319 F N 0.172 120.069 119.950 -0.089 0.000 2.361 319 F HA 0.377 4.918 4.527 0.023 0.000 0.364 319 F C -1.612 174.203 175.800 0.025 0.000 1.117 319 F CA -2.929 55.059 58.000 -0.020 0.000 1.071 319 F CB 1.838 40.849 39.000 0.019 0.000 1.188 319 F HN -0.147 nan 8.300 nan 0.000 0.464 320 P HA -0.122 nan 4.420 nan 0.000 0.215 320 P C -0.224 177.212 177.300 0.228 0.000 1.153 320 P CA 1.180 64.377 63.100 0.162 0.000 0.853 320 P CB 0.301 32.057 31.700 0.095 0.000 0.788 321 V N 0.573 120.612 119.914 0.207 0.000 2.444 321 V HA 0.216 4.350 4.120 0.023 0.000 0.294 321 V C -0.151 176.045 176.094 0.171 0.000 1.022 321 V CA -0.655 61.753 62.300 0.180 0.000 0.850 321 V CB 1.659 33.550 31.823 0.115 0.000 0.992 321 V HN -0.103 nan 8.190 nan 0.000 0.426 322 L N 6.383 127.710 121.223 0.173 0.000 2.261 322 L HA 0.630 4.984 4.340 0.023 0.000 0.289 322 L C 0.344 177.236 176.870 0.035 0.000 1.059 322 L CA 0.099 55.001 54.840 0.104 0.000 0.816 322 L CB 0.364 42.496 42.059 0.121 0.000 1.191 322 L HN 0.869 nan 8.230 nan 0.000 0.431 323 E N 2.203 122.384 120.200 -0.032 0.000 2.460 323 E HA 0.707 5.070 4.350 0.023 0.000 0.277 323 E C 0.264 176.796 176.600 -0.114 0.000 1.010 323 E CA -0.471 55.900 56.400 -0.048 0.000 0.838 323 E CB 1.473 31.161 29.700 -0.019 0.000 1.448 323 E HN 0.468 nan 8.360 nan 0.000 0.462 324 G N 0.894 109.635 108.800 -0.099 0.000 2.614 324 G HA2 -0.365 3.609 3.960 0.023 0.000 0.303 324 G HA3 -0.365 3.609 3.960 0.023 0.000 0.303 324 G C 0.724 175.498 174.900 -0.210 0.000 1.270 324 G CA 0.722 45.745 45.100 -0.128 0.000 0.988 324 G HN 0.537 nan 8.290 nan 0.000 0.551 325 Q N -0.019 119.605 119.800 -0.294 0.000 2.224 325 Q HA -0.053 4.301 4.340 0.023 0.000 0.203 325 Q C 2.684 178.142 176.000 -0.903 0.000 0.970 325 Q CA 1.667 57.180 55.803 -0.482 0.000 0.865 325 Q CB -0.220 28.274 28.738 -0.407 0.000 0.922 325 Q HN 0.701 nan 8.270 nan 0.000 0.445 326 R N 0.470 120.388 120.500 -0.970 0.000 2.120 326 R HA -0.137 4.216 4.340 0.023 0.000 0.234 326 R C 2.122 178.204 176.300 -0.364 0.000 1.123 326 R CA 0.840 56.345 56.100 -0.992 0.000 0.975 326 R CB -0.163 29.643 30.300 -0.823 0.000 0.866 326 R HN 0.171 nan 8.270 nan 0.000 0.446 327 L N 0.329 121.407 121.223 -0.242 0.000 2.072 327 L HA -0.050 4.303 4.340 0.023 0.000 0.205 327 L C 2.023 178.851 176.870 -0.069 0.000 1.079 327 L CA 1.320 56.110 54.840 -0.083 0.000 0.752 327 L CB -0.280 41.734 42.059 -0.075 0.000 0.906 327 L HN 0.009 nan 8.230 nan 0.000 0.436 328 V N 0.328 120.164 119.914 -0.129 0.000 2.255 328 V HA -0.328 3.805 4.120 0.023 0.000 0.247 328 V C 2.821 178.901 176.094 -0.024 0.000 1.051 328 V CA 1.803 64.054 62.300 -0.082 0.000 1.018 328 V CB -1.431 30.326 31.823 -0.109 0.000 0.641 328 V HN 0.602 nan 8.190 nan 0.000 0.445 329 A N -0.320 122.468 122.820 -0.053 0.000 1.940 329 A HA -0.206 4.128 4.320 0.023 0.000 0.219 329 A C 2.157 179.884 177.584 0.237 0.000 1.176 329 A CA 2.144 54.245 52.037 0.107 0.000 0.631 329 A CB -0.570 18.504 19.000 0.123 0.000 0.814 329 A HN 0.471 nan 8.150 nan 0.000 0.446 330 L N -0.091 121.266 121.223 0.223 0.000 1.994 330 L HA -0.136 4.218 4.340 0.023 0.000 0.208 330 L C 2.187 179.126 176.870 0.115 0.000 1.071 330 L CA 2.363 57.281 54.840 0.130 0.000 0.745 330 L CB -0.642 41.432 42.059 0.026 0.000 0.892 330 L HN 0.345 nan 8.230 nan 0.000 0.431 331 K N -0.585 119.856 120.400 0.069 0.000 2.063 331 K HA -0.162 4.172 4.320 0.023 0.000 0.208 331 K C 2.066 178.710 176.600 0.074 0.000 1.048 331 K CA 1.383 57.702 56.287 0.053 0.000 0.928 331 K CB -0.165 32.346 32.500 0.018 0.000 0.713 331 K HN 0.240 nan 8.250 nan 0.000 0.442 332 K N 0.511 120.972 120.400 0.102 0.000 2.026 332 K HA -0.132 4.202 4.320 0.023 0.000 0.208 332 K C 2.036 178.729 176.600 0.155 0.000 1.048 332 K CA 1.175 57.529 56.287 0.112 0.000 0.929 332 K CB -0.570 32.004 32.500 0.123 0.000 0.713 332 K HN 0.099 nan 8.250 nan 0.000 0.439 333 F N 1.978 121.967 119.950 0.066 0.000 2.102 333 F HA -0.203 4.337 4.527 0.022 0.000 0.298 333 F C 2.213 178.027 175.800 0.024 0.000 1.105 333 F CA 0.945 58.983 58.000 0.063 0.000 1.239 333 F CB -0.367 38.692 39.000 0.099 0.000 0.991 333 F HN -0.280 nan 8.300 nan 0.000 0.474 334 V N 0.256 120.206 119.914 0.060 0.000 2.332 334 V HA -0.332 3.802 4.120 0.023 0.000 0.248 334 V C 2.692 178.703 176.094 -0.138 0.000 1.055 334 V CA 1.814 64.079 62.300 -0.058 0.000 1.038 334 V CB -1.489 30.354 31.823 0.033 0.000 0.651 334 V HN 0.466 nan 8.190 nan 0.000 0.450 335 A N -0.551 122.219 122.820 -0.083 0.000 1.933 335 A HA -0.156 4.177 4.320 0.023 0.000 0.218 335 A C 2.381 179.888 177.584 -0.129 0.000 1.175 335 A CA 1.994 53.969 52.037 -0.103 0.000 0.628 335 A CB -0.592 18.382 19.000 -0.044 0.000 0.814 335 A HN 0.346 nan 8.150 nan 0.000 0.444 336 V N 0.073 119.920 119.914 -0.111 0.000 2.427 336 V HA -0.225 3.909 4.120 0.023 0.000 0.248 336 V C 2.548 178.585 176.094 -0.096 0.000 1.051 336 V CA 1.780 64.054 62.300 -0.044 0.000 1.048 336 V CB -0.655 31.133 31.823 -0.060 0.000 0.666 336 V HN 0.569 nan 8.190 nan 0.000 0.456 337 L N 0.073 121.130 121.223 -0.278 0.000 1.994 337 L HA -0.178 4.176 4.340 0.023 0.000 0.208 337 L C 2.803 179.607 176.870 -0.110 0.000 1.071 337 L CA 1.769 56.489 54.840 -0.200 0.000 0.745 337 L CB -0.965 40.904 42.059 -0.318 0.000 0.892 337 L HN 0.356 nan 8.230 nan 0.000 0.431 338 A N -0.057 122.615 122.820 -0.247 0.000 1.917 338 A HA -0.297 4.037 4.320 0.023 0.000 0.219 338 A C 2.409 179.763 177.584 -0.383 0.000 1.182 338 A CA 2.385 54.161 52.037 -0.435 0.000 0.633 338 A CB -0.487 18.127 19.000 -0.643 0.000 0.819 338 A HN 0.398 nan 8.150 nan 0.000 0.448 339 K N -2.626 117.584 120.400 -0.317 0.000 2.166 339 K HA -0.023 4.311 4.320 0.023 0.000 0.201 339 K C 1.193 177.537 176.600 -0.428 0.000 1.052 339 K CA 1.076 57.122 56.287 -0.402 0.000 0.969 339 K CB -0.039 32.074 32.500 -0.646 0.000 0.761 339 K HN 0.529 nan 8.250 nan 0.000 0.459 340 Y N -1.047 119.274 120.300 0.036 0.000 2.430 340 Y HA 0.185 4.749 4.550 0.022 0.000 0.248 340 Y C 0.180 176.134 175.900 0.089 0.000 1.108 340 Y CA -1.030 57.112 58.100 0.069 0.000 1.264 340 Y CB 0.110 38.606 38.460 0.061 0.000 1.172 340 Y HN -0.081 nan 8.280 nan 0.000 0.520 341 F N 5.945 125.937 119.950 0.069 0.000 2.608 341 F HA 0.169 4.709 4.527 0.021 0.000 0.380 341 F C -1.880 173.915 175.800 -0.009 0.000 1.083 341 F CA -2.811 55.193 58.000 0.005 0.000 1.266 341 F CB 0.832 39.810 39.000 -0.038 0.000 1.076 341 F HN -0.125 nan 8.300 nan 0.000 0.574 342 P HA 0.147 nan 4.420 nan 0.000 0.220 342 P C -0.025 176.957 177.300 -0.530 0.000 1.778 342 P CA -0.008 62.754 63.100 -0.565 0.000 0.912 342 P CB -0.288 30.945 31.700 -0.778 0.000 1.861 343 G N 1.611 110.322 108.800 -0.148 0.000 2.507 343 G HA2 0.340 4.314 3.960 0.023 0.000 0.271 343 G HA3 0.340 4.314 3.960 0.023 0.000 0.271 343 G C 0.361 175.325 174.900 0.106 0.000 1.189 343 G CA -0.718 44.495 45.100 0.188 0.000 0.859 343 G HN 0.320 nan 8.290 nan 0.000 0.542 344 R N 1.573 122.140 120.500 0.111 0.000 2.652 344 R HA 0.285 4.639 4.340 0.023 0.000 0.272 344 R C -1.545 174.805 176.300 0.082 0.000 1.162 344 R CA -0.960 55.181 56.100 0.068 0.000 1.199 344 R CB -0.038 30.294 30.300 0.053 0.000 1.166 344 R HN 0.288 nan 8.270 nan 0.000 0.597 345 P HA -0.238 nan 4.420 nan 0.000 0.214 345 P C 1.656 178.994 177.300 0.062 0.000 1.172 345 P CA 1.659 64.786 63.100 0.046 0.000 0.925 345 P CB -0.108 31.606 31.700 0.024 0.000 0.793 346 L N -0.930 120.326 121.223 0.055 0.000 2.012 346 L HA -0.155 4.199 4.340 0.023 0.000 0.210 346 L C 2.874 179.810 176.870 0.109 0.000 1.073 346 L CA 1.387 56.262 54.840 0.059 0.000 0.748 346 L CB -1.133 40.939 42.059 0.022 0.000 0.891 346 L HN -0.161 nan 8.230 nan 0.000 0.431 347 V N -0.766 119.220 119.914 0.119 0.000 2.255 347 V HA -0.333 3.801 4.120 0.023 0.000 0.247 347 V C 2.472 178.704 176.094 0.230 0.000 1.051 347 V CA 1.842 64.245 62.300 0.172 0.000 1.018 347 V CB -0.542 31.409 31.823 0.212 0.000 0.641 347 V HN 0.406 nan 8.190 nan 0.000 0.445 348 Q N 0.260 120.196 119.800 0.226 0.000 2.170 348 Q HA -0.132 4.222 4.340 0.023 0.000 0.203 348 Q C 2.044 178.232 176.000 0.313 0.000 0.976 348 Q CA 1.427 57.395 55.803 0.275 0.000 0.858 348 Q CB -0.485 28.393 28.738 0.233 0.000 0.907 348 Q HN 0.678 nan 8.270 nan 0.000 0.433 349 N N -0.772 118.040 118.700 0.186 0.000 2.142 349 N HA -0.135 4.619 4.740 0.023 0.000 0.186 349 N C 1.435 177.045 175.510 0.167 0.000 1.023 349 N CA 0.933 54.064 53.050 0.134 0.000 0.852 349 N CB -0.517 38.020 38.487 0.084 0.000 0.998 349 N HN 0.267 nan 8.380 nan 0.000 0.424 350 F N 2.169 122.138 119.950 0.031 0.000 2.075 350 F HA -0.054 4.488 4.527 0.025 0.000 0.297 350 F C 2.111 177.900 175.800 -0.019 0.000 1.113 350 F CA 1.087 59.077 58.000 -0.017 0.000 1.218 350 F CB -0.544 38.425 39.000 -0.051 0.000 0.984 350 F HN -0.090 nan 8.300 nan 0.000 0.472 351 L N -0.524 120.610 121.223 -0.149 0.000 2.012 351 L HA -0.279 4.075 4.340 0.023 0.000 0.210 351 L C 2.540 179.245 176.870 -0.275 0.000 1.073 351 L CA 1.831 56.488 54.840 -0.305 0.000 0.748 351 L CB -1.069 40.885 42.059 -0.174 0.000 0.891 351 L HN 0.197 nan 8.230 nan 0.000 0.431 352 H N -1.623 117.372 119.070 -0.126 0.000 2.353 352 H HA -0.150 4.419 4.556 0.023 0.000 0.300 352 H C 2.595 177.865 175.328 -0.097 0.000 1.090 352 H CA 1.640 57.635 56.048 -0.089 0.000 1.327 352 H CB -0.086 29.646 29.762 -0.049 0.000 1.383 352 H HN 0.187 nan 8.280 nan 0.000 0.508 353 S N -0.320 115.377 115.700 -0.006 0.000 2.348 353 S HA -0.148 4.336 4.470 0.023 0.000 0.221 353 S C 2.336 176.884 174.600 -0.087 0.000 1.033 353 S CA 1.313 59.490 58.200 -0.038 0.000 1.010 353 S CB -0.542 62.629 63.200 -0.048 0.000 0.891 353 S HN 0.198 nan 8.310 nan 0.000 0.442 354 V N 2.598 122.340 119.914 -0.286 0.000 2.332 354 V HA -0.168 3.966 4.120 0.023 0.000 0.248 354 V C 2.466 178.555 176.094 -0.007 0.000 1.055 354 V CA 2.215 64.362 62.300 -0.254 0.000 1.038 354 V CB -1.181 30.307 31.823 -0.558 0.000 0.651 354 V HN 0.606 nan 8.190 nan 0.000 0.450 355 N N 0.084 118.737 118.700 -0.079 0.000 2.166 355 N HA -0.179 4.575 4.740 0.023 0.000 0.186 355 N C 1.810 177.336 175.510 0.026 0.000 1.019 355 N CA 1.305 54.337 53.050 -0.030 0.000 0.856 355 N CB -0.096 38.315 38.487 -0.127 0.000 0.993 355 N HN 0.383 nan 8.380 nan 0.000 0.426 356 E N -0.844 119.379 120.200 0.039 0.000 2.152 356 E HA -0.130 4.233 4.350 0.023 0.000 0.192 356 E C 1.484 178.129 176.600 0.075 0.000 0.983 356 E CA 0.361 56.789 56.400 0.046 0.000 0.818 356 E CB -0.476 29.252 29.700 0.048 0.000 0.758 356 E HN 0.542 nan 8.360 nan 0.000 0.467 357 W N 1.622 122.885 121.300 -0.063 0.000 2.355 357 W HA -0.156 4.519 4.660 0.025 0.000 0.309 357 W C 1.970 178.471 176.519 -0.029 0.000 1.206 357 W CA 1.421 58.729 57.345 -0.062 0.000 1.284 357 W CB -0.467 28.933 29.460 -0.101 0.000 1.145 357 W HN -0.024 nan 8.180 nan 0.000 0.502 358 L N 0.741 122.093 121.223 0.215 0.000 1.989 358 L HA -0.288 4.066 4.340 0.023 0.000 0.211 358 L C 2.510 179.308 176.870 -0.120 0.000 1.071 358 L CA 2.091 56.953 54.840 0.036 0.000 0.749 358 L CB -1.006 41.153 42.059 0.167 0.000 0.890 358 L HN -0.061 nan 8.230 nan 0.000 0.431 359 K N -0.238 120.127 120.400 -0.058 0.000 2.160 359 K HA -0.208 4.126 4.320 0.023 0.000 0.206 359 K C 2.132 178.664 176.600 -0.113 0.000 1.047 359 K CA 1.424 57.669 56.287 -0.070 0.000 0.930 359 K CB -0.203 32.274 32.500 -0.038 0.000 0.720 359 K HN 0.284 nan 8.250 nan 0.000 0.450 360 R N 0.513 120.915 120.500 -0.164 0.000 2.193 360 R HA 0.007 4.360 4.340 0.023 0.000 0.213 360 R C 0.138 176.297 176.300 -0.235 0.000 1.055 360 R CA 0.351 56.343 56.100 -0.180 0.000 0.995 360 R CB 0.141 30.334 30.300 -0.179 0.000 0.893 360 R HN 0.137 nan 8.270 nan 0.000 0.459 361 Q N 1.514 121.104 119.800 -0.351 0.000 2.276 361 Q HA 0.001 4.354 4.340 0.023 0.000 0.267 361 Q C 0.427 176.330 176.000 -0.162 0.000 1.135 361 Q CA 0.675 56.285 55.803 -0.322 0.000 0.910 361 Q CB 0.850 29.300 28.738 -0.480 0.000 1.271 361 Q HN 0.193 nan 8.270 nan 0.000 0.417 362 K N 1.857 122.192 120.400 -0.108 0.000 2.167 362 K HA 0.007 4.341 4.320 0.023 0.000 0.203 362 K C 0.322 176.890 176.600 -0.054 0.000 1.052 362 K CA 0.358 56.603 56.287 -0.070 0.000 0.956 362 K CB 0.184 32.652 32.500 -0.054 0.000 0.735 362 K HN 0.399 nan 8.250 nan 0.000 0.451 363 R N 2.116 122.589 120.500 -0.045 0.000 2.619 363 R HA -0.083 4.271 4.340 0.023 0.000 0.268 363 R C 0.613 176.896 176.300 -0.028 0.000 0.990 363 R CA 0.527 56.609 56.100 -0.030 0.000 1.092 363 R CB -0.058 30.236 30.300 -0.011 0.000 0.935 363 R HN 0.385 nan 8.270 nan 0.000 0.415 364 N N 1.066 119.751 118.700 -0.026 0.000 2.314 364 N HA 0.014 4.768 4.740 0.023 0.000 0.200 364 N C -0.858 174.642 175.510 -0.017 0.000 1.135 364 N CA 0.001 53.034 53.050 -0.027 0.000 0.835 364 N CB 0.601 39.070 38.487 -0.030 0.000 0.989 364 N HN 0.354 nan 8.380 nan 0.000 0.478 365 K N 0.690 121.090 120.400 -0.000 0.000 2.619 365 K HA 0.343 4.677 4.320 0.023 0.000 0.251 365 K C -1.462 175.177 176.600 0.064 0.000 0.987 365 K CA -0.323 55.978 56.287 0.023 0.000 0.844 365 K CB 1.889 34.397 32.500 0.013 0.000 1.237 365 K HN 0.059 nan 8.250 nan 0.000 0.447 366 I N 4.375 125.017 120.570 0.119 0.000 2.390 366 I HA 0.273 4.457 4.170 0.023 0.000 0.283 366 I C -2.390 173.893 176.117 0.275 0.000 1.016 366 I CA -2.431 59.020 61.300 0.251 0.000 1.151 366 I CB 1.503 39.684 38.000 0.301 0.000 1.293 366 I HN 0.189 nan 8.210 nan 0.000 0.458 367 P HA -0.063 nan 4.420 nan 0.000 0.268 367 P C 0.333 177.848 177.300 0.360 0.000 1.205 367 P CA 0.047 63.302 63.100 0.258 0.000 0.771 367 P CB 0.530 32.337 31.700 0.178 0.000 0.858 368 Y N 2.661 123.108 120.300 0.245 0.000 2.241 368 Y HA -0.292 4.271 4.550 0.022 0.000 0.286 368 Y C 2.100 178.168 175.900 0.281 0.000 1.166 368 Y CA 2.191 60.459 58.100 0.281 0.000 1.203 368 Y CB -0.780 37.812 38.460 0.221 0.000 0.977 368 Y HN 0.293 nan 8.280 nan 0.000 0.529 369 S N 0.115 115.937 115.700 0.203 0.000 2.368 369 S HA -0.272 4.212 4.470 0.023 0.000 0.226 369 S C 1.791 176.465 174.600 0.123 0.000 1.044 369 S CA 1.610 59.884 58.200 0.123 0.000 1.062 369 S CB -1.094 62.201 63.200 0.159 0.000 0.931 369 S HN 0.539 nan 8.310 nan 0.000 0.440 370 F N 1.286 121.272 119.950 0.060 0.000 2.161 370 F HA -0.047 4.494 4.527 0.023 0.000 0.300 370 F C 1.914 177.752 175.800 0.063 0.000 1.089 370 F CA 0.563 58.645 58.000 0.136 0.000 1.282 370 F CB -0.657 38.501 39.000 0.263 0.000 1.010 370 F HN 0.202 nan 8.300 nan 0.000 0.485 371 F N 1.019 120.877 119.950 -0.153 0.000 2.206 371 F HA -0.054 4.486 4.527 0.023 0.000 0.298 371 F C 2.451 177.847 175.800 -0.673 0.000 1.090 371 F CA 1.666 59.356 58.000 -0.517 0.000 1.323 371 F CB -0.682 38.162 39.000 -0.260 0.000 1.028 371 F HN -0.052 nan 8.300 nan 0.000 0.492 372 K N -0.449 119.555 120.400 -0.660 0.000 2.097 372 K HA -0.159 4.175 4.320 0.023 0.000 0.206 372 K C 1.841 178.173 176.600 -0.448 0.000 1.049 372 K CA 1.949 57.878 56.287 -0.596 0.000 0.933 372 K CB -0.341 31.913 32.500 -0.410 0.000 0.717 372 K HN 0.226 nan 8.250 nan 0.000 0.442 373 T N 0.763 115.092 114.554 -0.375 0.000 2.708 373 T HA -0.120 4.243 4.350 0.023 0.000 0.266 373 T C 1.895 176.327 174.700 -0.447 0.000 1.037 373 T CA 1.358 63.277 62.100 -0.303 0.000 1.146 373 T CB -0.349 68.412 68.868 -0.179 0.000 0.865 373 T HN 0.438 nan 8.240 nan 0.000 0.435 374 A N 1.189 123.546 122.820 -0.772 0.000 1.940 374 A HA -0.022 4.312 4.320 0.023 0.000 0.219 374 A C 2.307 179.485 177.584 -0.676 0.000 1.176 374 A CA 1.251 52.695 52.037 -0.989 0.000 0.631 374 A CB -0.846 16.948 19.000 -2.011 0.000 0.814 374 A HN 0.485 nan 8.150 nan 0.000 0.446 375 L N -0.664 120.163 121.223 -0.660 0.000 2.056 375 L HA -0.170 4.183 4.340 0.023 0.000 0.207 375 L C 2.157 178.922 176.870 -0.175 0.000 1.078 375 L CA 1.403 56.041 54.840 -0.336 0.000 0.749 375 L CB -0.712 41.129 42.059 -0.363 0.000 0.901 375 L HN 0.297 nan 8.230 nan 0.000 0.433 376 D N 0.140 120.404 120.400 -0.227 0.000 2.084 376 D HA -0.185 4.469 4.640 0.023 0.000 0.194 376 D C 1.787 178.011 176.300 -0.127 0.000 0.990 376 D CA 1.277 55.185 54.000 -0.153 0.000 0.826 376 D CB -0.346 40.368 40.800 -0.144 0.000 0.971 376 D HN 0.240 nan 8.370 nan 0.000 0.453 377 D N 0.431 120.737 120.400 -0.157 0.000 2.133 377 D HA -0.124 4.530 4.640 0.023 0.000 0.195 377 D C 1.648 177.903 176.300 -0.075 0.000 0.997 377 D CA 0.836 54.767 54.000 -0.116 0.000 0.840 377 D CB -0.174 40.540 40.800 -0.144 0.000 0.947 377 D HN 0.198 nan 8.370 nan 0.000 0.452 378 R N 0.358 120.822 120.500 -0.061 0.000 2.335 378 R HA 0.143 4.497 4.340 0.023 0.000 0.223 378 R C -0.033 176.309 176.300 0.069 0.000 0.940 378 R CA -0.117 56.015 56.100 0.054 0.000 1.086 378 R CB 0.105 30.473 30.300 0.114 0.000 1.073 378 R HN 0.052 nan 8.270 nan 0.000 0.504 379 K N 1.294 121.671 120.400 -0.040 0.000 3.730 379 K HA -0.226 4.108 4.320 0.023 0.000 0.276 379 K C 0.587 177.025 176.600 -0.270 0.000 0.904 379 K CA 0.930 57.146 56.287 -0.118 0.000 0.741 379 K CB -0.721 31.721 32.500 -0.096 0.000 1.542 379 K HN 0.404 nan 8.250 nan 0.000 0.446 380 E N -0.363 119.614 120.200 -0.372 0.000 2.333 380 E HA -0.152 4.212 4.350 0.023 0.000 0.198 380 E C 1.784 178.116 176.600 -0.446 0.000 1.007 380 E CA 1.546 57.463 56.400 -0.805 0.000 0.845 380 E CB -0.082 29.259 29.700 -0.598 0.000 0.766 380 E HN 0.473 nan 8.360 nan 0.000 0.507 381 G N 0.982 109.625 108.800 -0.262 0.000 2.434 381 G HA2 -0.205 3.769 3.960 0.023 0.000 0.214 381 G HA3 -0.205 3.769 3.960 0.023 0.000 0.214 381 G C 1.758 176.533 174.900 -0.209 0.000 1.202 381 G CA 1.055 46.035 45.100 -0.199 0.000 0.788 381 G HN 0.498 nan 8.290 nan 0.000 0.539 382 A N -0.262 122.448 122.820 -0.182 0.000 2.015 382 A HA 0.217 4.551 4.320 0.023 0.000 0.219 382 A C 2.536 180.018 177.584 -0.170 0.000 1.163 382 A CA 1.616 53.564 52.037 -0.149 0.000 0.646 382 A CB -0.307 18.626 19.000 -0.111 0.000 0.806 382 A HN 0.255 nan 8.150 nan 0.000 0.448 383 V N -0.129 119.636 119.914 -0.248 0.000 2.255 383 V HA -0.162 3.972 4.120 0.023 0.000 0.243 383 V C 2.356 178.309 176.094 -0.234 0.000 1.038 383 V CA 1.826 63.970 62.300 -0.260 0.000 1.008 383 V CB -0.773 30.778 31.823 -0.454 0.000 0.645 383 V HN 0.519 nan 8.190 nan 0.000 0.449 384 L N -1.009 120.030 121.223 -0.306 0.000 2.334 384 L HA 0.606 4.959 4.340 0.023 0.000 0.195 384 L C 0.648 177.373 176.870 -0.240 0.000 1.281 384 L CA 0.861 55.564 54.840 -0.228 0.000 1.004 384 L CB -0.302 41.630 42.059 -0.212 0.000 1.119 384 L HN 0.389 nan 8.230 nan 0.000 0.575 385 A N -1.302 121.305 122.820 -0.354 0.000 2.522 385 A HA 0.352 4.686 4.320 0.023 0.000 0.291 385 A C -0.444 176.789 177.584 -0.584 0.000 1.039 385 A CA -0.578 51.226 52.037 -0.387 0.000 0.643 385 A CB 0.834 19.628 19.000 -0.343 0.000 1.310 385 A HN 0.226 nan 8.150 nan 0.000 0.436 386 K N -0.116 120.052 120.400 -0.387 0.000 2.323 386 K HA 0.159 4.492 4.320 0.023 0.000 0.197 386 K C 0.085 176.537 176.600 -0.247 0.000 1.043 386 K CA 0.840 56.960 56.287 -0.279 0.000 0.997 386 K CB 0.195 32.613 32.500 -0.137 0.000 0.807 386 K HN 0.489 nan 8.250 nan 0.000 0.497 387 K N 1.024 121.247 120.400 -0.296 0.000 2.443 387 K HA 0.265 4.599 4.320 0.023 0.000 0.251 387 K C -0.642 175.814 176.600 -0.240 0.000 0.972 387 K CA -0.870 55.315 56.287 -0.171 0.000 0.833 387 K CB 2.727 35.158 32.500 -0.115 0.000 1.317 387 K HN -0.169 nan 8.250 nan 0.000 0.441 388 V N -0.839 118.971 119.914 -0.175 0.000 2.715 388 V HA 0.218 4.352 4.120 0.023 0.000 0.299 388 V C -0.157 175.598 176.094 -0.564 0.000 1.054 388 V CA -0.180 61.870 62.300 -0.418 0.000 1.077 388 V CB 0.700 32.253 31.823 -0.449 0.000 0.972 388 V HN 0.884 nan 8.190 nan 0.000 0.484 389 N N 4.065 122.347 118.700 -0.696 0.000 2.664 389 N HA 0.353 5.107 4.740 0.023 0.000 0.257 389 N C -1.202 174.110 175.510 -0.331 0.000 1.108 389 N CA -0.668 52.130 53.050 -0.420 0.000 0.822 389 N CB 0.800 39.159 38.487 -0.213 0.000 1.199 389 N HN 0.839 nan 8.380 nan 0.000 0.529 390 W N 4.016 125.345 121.300 0.048 0.000 2.365 390 W HA 0.448 5.118 4.660 0.017 0.000 0.316 390 W C 0.810 177.317 176.519 -0.019 0.000 1.164 390 W CA -0.714 56.652 57.345 0.034 0.000 1.204 390 W CB 1.201 30.684 29.460 0.038 0.000 1.213 390 W HN 0.338 nan 8.180 nan 0.000 0.539 391 I N 1.615 122.314 120.570 0.214 0.000 4.021 391 I HA 0.143 4.327 4.170 0.023 0.000 0.245 391 I C 2.248 178.328 176.117 -0.061 0.000 1.093 391 I CA 0.182 61.444 61.300 -0.064 0.000 1.702 391 I CB -0.577 37.199 38.000 -0.374 0.000 1.597 391 I HN 0.673 nan 8.210 nan 0.000 0.443 392 G N -0.238 108.584 108.800 0.038 0.000 2.598 392 G HA2 -0.139 3.835 3.960 0.023 0.000 0.215 392 G HA3 -0.139 3.835 3.960 0.023 0.000 0.215 392 G C 1.093 176.014 174.900 0.036 0.000 1.131 392 G CA 0.479 45.681 45.100 0.169 0.000 0.785 392 G HN 0.445 nan 8.290 nan 0.000 0.539 393 c N 0.211 118.833 118.600 0.036 0.000 2.884 393 c HA 0.338 4.922 4.570 0.023 0.000 0.287 393 c C 0.815 174.792 174.090 -0.189 0.000 1.310 393 c CA -1.012 55.235 56.329 -0.137 0.000 1.725 393 c CB -0.903 41.480 42.510 -0.211 0.000 2.060 393 c HN 0.539 nan 8.230 nan 0.000 0.618 394 Q N 1.263 121.040 119.800 -0.040 0.000 2.297 394 Q HA 0.460 4.813 4.340 0.023 0.000 0.267 394 Q C 0.296 176.275 176.000 -0.036 0.000 1.006 394 Q CA 0.567 56.399 55.803 0.048 0.000 0.896 394 Q CB 0.622 29.438 28.738 0.129 0.000 1.186 394 Q HN 0.474 nan 8.270 nan 0.000 0.392 395 G N 1.858 110.681 108.800 0.038 0.000 2.425 395 G HA2 0.297 4.271 3.960 0.023 0.000 0.302 395 G HA3 0.297 4.271 3.960 0.023 0.000 0.302 395 G C 0.606 175.666 174.900 0.266 0.000 1.159 395 G CA -0.224 44.958 45.100 0.137 0.000 0.865 395 G HN 0.914 nan 8.290 nan 0.000 0.515 396 S N -0.278 115.652 115.700 0.383 0.000 2.465 396 S HA -0.017 4.466 4.470 0.023 0.000 0.241 396 S C 0.610 175.359 174.600 0.249 0.000 1.000 396 S CA 1.040 59.423 58.200 0.305 0.000 0.964 396 S CB -0.158 63.187 63.200 0.242 0.000 0.763 396 S HN 0.661 nan 8.310 nan 0.000 0.512 397 E N -0.021 120.320 120.200 0.235 0.000 2.413 397 E HA 0.284 4.648 4.350 0.023 0.000 0.277 397 E C -2.568 173.990 176.600 -0.070 0.000 0.958 397 E CA -2.425 53.988 56.400 0.023 0.000 0.779 397 E CB 1.744 31.309 29.700 -0.225 0.000 1.278 397 E HN -0.110 nan 8.360 nan 0.000 0.456 398 P HA -0.237 nan 4.420 nan 0.000 0.215 398 P C 1.010 178.323 177.300 0.022 0.000 1.157 398 P CA 1.487 64.630 63.100 0.072 0.000 0.874 398 P CB -0.055 31.718 31.700 0.121 0.000 0.790 399 H N -2.802 116.193 119.070 -0.124 0.000 2.559 399 H HA 0.059 4.628 4.556 0.022 0.000 0.273 399 H C 0.250 175.496 175.328 -0.135 0.000 1.000 399 H CA 0.230 56.173 56.048 -0.175 0.000 1.195 399 H CB -0.874 28.709 29.762 -0.298 0.000 1.368 399 H HN 0.088 nan 8.280 nan 0.000 0.592 400 F N 1.717 121.499 119.950 -0.279 0.000 2.403 400 F HA 0.366 4.904 4.527 0.019 0.000 0.326 400 F C 1.491 177.219 175.800 -0.119 0.000 1.081 400 F CA -1.053 56.845 58.000 -0.170 0.000 1.041 400 F CB 0.973 39.862 39.000 -0.185 0.000 1.234 400 F HN 0.016 nan 8.300 nan 0.000 0.503 401 R N 1.041 121.614 120.500 0.121 0.000 3.707 401 R HA -0.282 4.072 4.340 0.023 0.000 0.504 401 R C 1.092 177.251 176.300 -0.236 0.000 0.241 401 R CA 1.240 57.291 56.100 -0.081 0.000 1.576 401 R CB -1.869 28.325 30.300 -0.177 0.000 0.924 401 R HN 1.248 nan 8.270 nan 0.000 0.597 402 G N -0.295 108.203 108.800 -0.504 0.000 2.527 402 G HA2 -0.418 3.556 3.960 0.023 0.000 0.268 402 G HA3 -0.418 3.556 3.960 0.023 0.000 0.268 402 G C 0.396 174.544 174.900 -1.254 0.000 1.175 402 G CA 1.036 45.488 45.100 -1.080 0.000 0.962 402 G HN 0.643 nan 8.290 nan 0.000 0.560 403 F N 3.313 122.637 119.950 -1.044 0.000 2.063 403 F HA -0.048 4.491 4.527 0.020 0.000 0.298 403 F C 0.631 176.144 175.800 -0.479 0.000 1.109 403 F CA 3.223 60.764 58.000 -0.765 0.000 1.212 403 F CB -1.350 37.202 39.000 -0.746 0.000 0.973 403 F HN 0.300 nan 8.300 nan 0.000 0.480 404 P HA -0.240 nan 4.420 nan 0.000 0.216 404 P C 2.215 179.276 177.300 -0.398 0.000 1.153 404 P CA 2.212 65.088 63.100 -0.375 0.000 0.858 404 P CB -0.419 31.288 31.700 0.012 0.000 0.789 405 c N -0.269 118.154 118.600 -0.295 0.000 2.432 405 c HA -0.133 4.451 4.570 0.023 0.000 0.277 405 c C 3.041 177.006 174.090 -0.209 0.000 1.249 405 c CA 1.866 58.098 56.329 -0.162 0.000 1.725 405 c CB -1.748 40.627 42.510 -0.225 0.000 2.028 405 c HN 0.327 nan 8.230 nan 0.000 0.477 406 S N 0.604 116.057 115.700 -0.412 0.000 2.399 406 S HA -0.172 4.312 4.470 0.023 0.000 0.231 406 S C 1.787 176.193 174.600 -0.323 0.000 1.022 406 S CA 1.616 59.676 58.200 -0.233 0.000 0.983 406 S CB -0.769 62.372 63.200 -0.097 0.000 0.803 406 S HN 0.592 nan 8.310 nan 0.000 0.480 407 L N 0.227 121.005 121.223 -0.743 0.000 2.109 407 L HA 0.270 4.624 4.340 0.023 0.000 0.207 407 L C 2.171 178.483 176.870 -0.929 0.000 1.086 407 L CA 1.332 55.536 54.840 -1.061 0.000 0.760 407 L CB -0.874 40.189 42.059 -1.660 0.000 0.910 407 L HN 0.410 nan 8.230 nan 0.000 0.437 408 W N -1.095 119.820 121.300 -0.642 0.000 2.354 408 W HA -0.209 4.463 4.660 0.021 0.000 0.315 408 W C 2.479 178.914 176.519 -0.141 0.000 1.206 408 W CA 1.411 58.517 57.345 -0.398 0.000 1.290 408 W CB -0.405 28.915 29.460 -0.234 0.000 1.152 408 W HN -0.113 nan 8.180 nan 0.000 0.489 409 V N 0.680 120.767 119.914 0.287 0.000 2.252 409 V HA -0.367 3.767 4.120 0.023 0.000 0.249 409 V C 2.088 178.361 176.094 0.299 0.000 1.056 409 V CA 1.955 64.487 62.300 0.386 0.000 1.022 409 V CB -1.429 30.608 31.823 0.358 0.000 0.641 409 V HN 0.213 nan 8.190 nan 0.000 0.445 410 L N -0.451 120.860 121.223 0.146 0.000 2.012 410 L HA -0.154 4.199 4.340 0.023 0.000 0.210 410 L C 2.237 179.263 176.870 0.260 0.000 1.073 410 L CA 2.132 57.080 54.840 0.181 0.000 0.748 410 L CB -0.972 41.129 42.059 0.069 0.000 0.891 410 L HN 0.220 nan 8.230 nan 0.000 0.431 411 F N 0.045 119.991 119.950 -0.007 0.000 2.126 411 F HA -0.208 4.335 4.527 0.026 0.000 0.299 411 F C 2.816 178.562 175.800 -0.090 0.000 1.096 411 F CA 1.506 59.469 58.000 -0.062 0.000 1.255 411 F CB -1.387 37.493 39.000 -0.199 0.000 0.997 411 F HN 0.313 nan 8.300 nan 0.000 0.479 412 H N -1.752 117.383 119.070 0.108 0.000 2.321 412 H HA -0.157 4.412 4.556 0.022 0.000 0.300 412 H C 2.367 177.460 175.328 -0.393 0.000 1.087 412 H CA 1.537 57.367 56.048 -0.364 0.000 1.319 412 H CB -1.032 28.038 29.762 -1.154 0.000 1.379 412 H HN 0.159 nan 8.280 nan 0.000 0.501 413 F N 1.334 121.189 119.950 -0.158 0.000 2.126 413 F HA -0.183 4.357 4.527 0.023 0.000 0.299 413 F C 2.534 178.346 175.800 0.020 0.000 1.096 413 F CA 0.902 58.907 58.000 0.009 0.000 1.255 413 F CB -0.557 38.494 39.000 0.086 0.000 0.997 413 F HN -0.005 nan 8.300 nan 0.000 0.479 414 L N -0.657 120.732 121.223 0.278 0.000 2.042 414 L HA -0.259 4.095 4.340 0.023 0.000 0.210 414 L C 2.561 179.423 176.870 -0.012 0.000 1.076 414 L CA 1.930 56.864 54.840 0.157 0.000 0.749 414 L CB -1.529 40.616 42.059 0.143 0.000 0.893 414 L HN 0.280 nan 8.230 nan 0.000 0.432 415 T N -2.764 111.792 114.554 0.003 0.000 2.708 415 T HA -0.142 4.222 4.350 0.023 0.000 0.266 415 T C 1.841 176.507 174.700 -0.056 0.000 1.037 415 T CA 1.347 63.424 62.100 -0.038 0.000 1.146 415 T CB -0.874 68.023 68.868 0.048 0.000 0.865 415 T HN 0.079 nan 8.240 nan 0.000 0.435 416 V N 1.868 121.760 119.914 -0.037 0.000 2.295 416 V HA -0.175 3.959 4.120 0.023 0.000 0.246 416 V C 3.163 179.247 176.094 -0.017 0.000 1.049 416 V CA 1.781 64.061 62.300 -0.034 0.000 1.024 416 V CB -0.815 30.968 31.823 -0.067 0.000 0.648 416 V HN 0.451 nan 8.190 nan 0.000 0.447 417 Q N -0.091 119.734 119.800 0.042 0.000 2.112 417 Q HA -0.217 4.137 4.340 0.023 0.000 0.206 417 Q C 2.323 178.347 176.000 0.040 0.000 0.987 417 Q CA 2.124 58.008 55.803 0.135 0.000 0.858 417 Q CB -0.585 28.331 28.738 0.297 0.000 0.905 417 Q HN 0.676 nan 8.270 nan 0.000 0.420 418 A N -0.158 122.501 122.820 -0.267 0.000 2.167 418 A HA 0.171 4.505 4.320 0.023 0.000 0.214 418 A C 1.847 179.350 177.584 -0.135 0.000 1.151 418 A CA 1.173 52.923 52.037 -0.479 0.000 0.735 418 A CB -0.042 18.415 19.000 -0.906 0.000 0.802 418 A HN 0.292 nan 8.150 nan 0.000 0.467 419 A N -1.192 121.588 122.820 -0.067 0.000 2.390 419 A HA 0.303 4.637 4.320 0.023 0.000 0.232 419 A C 1.593 179.185 177.584 0.013 0.000 1.233 419 A CA -0.128 51.899 52.037 -0.017 0.000 0.907 419 A CB 0.061 19.053 19.000 -0.014 0.000 0.967 419 A HN 0.350 nan 8.150 nan 0.000 0.512 420 R N -0.069 120.449 120.500 0.031 0.000 2.546 420 R HA 0.217 4.571 4.340 0.023 0.000 0.320 420 R C -0.605 175.740 176.300 0.075 0.000 1.021 420 R CA 0.094 56.221 56.100 0.045 0.000 1.088 420 R CB 0.463 30.787 30.300 0.041 0.000 1.278 420 R HN 0.505 nan 8.270 nan 0.000 0.557 421 Q N 0.336 120.194 119.800 0.097 0.000 2.353 421 Q HA 0.251 4.605 4.340 0.023 0.000 0.268 421 Q C -0.920 175.142 176.000 0.104 0.000 1.045 421 Q CA -1.004 54.873 55.803 0.124 0.000 0.811 421 Q CB 2.073 30.936 28.738 0.209 0.000 1.305 421 Q HN -0.053 nan 8.270 nan 0.000 0.447 422 N N 1.553 120.308 118.700 0.092 0.000 2.411 422 N HA -0.022 4.732 4.740 0.023 0.000 0.265 422 N C 0.229 175.801 175.510 0.103 0.000 1.266 422 N CA 0.310 53.410 53.050 0.084 0.000 0.889 422 N CB 0.931 39.467 38.487 0.081 0.000 1.069 422 N HN 0.506 nan 8.380 nan 0.000 0.476 423 V N -0.464 119.502 119.914 0.086 0.000 3.276 423 V HA 0.247 4.381 4.120 0.023 0.000 0.319 423 V C 0.714 176.853 176.094 0.075 0.000 1.427 423 V CA -0.243 62.114 62.300 0.094 0.000 1.102 423 V CB 0.428 32.299 31.823 0.079 0.000 1.020 423 V HN 0.322 nan 8.190 nan 0.000 0.456 424 D N 0.488 120.918 120.400 0.049 0.000 2.392 424 D HA -0.041 4.613 4.640 0.023 0.000 0.228 424 D C 0.339 176.605 176.300 -0.058 0.000 1.003 424 D CA 0.911 54.904 54.000 -0.011 0.000 0.917 424 D CB -0.067 40.706 40.800 -0.045 0.000 0.890 424 D HN 0.523 nan 8.370 nan 0.000 0.532 425 H N 0.198 119.286 119.070 0.030 0.000 2.504 425 H HA 0.097 4.667 4.556 0.023 0.000 0.322 425 H C 1.425 176.770 175.328 0.029 0.000 1.055 425 H CA -0.333 55.731 56.048 0.027 0.000 1.231 425 H CB 1.730 31.508 29.762 0.027 0.000 1.417 425 H HN -0.092 nan 8.280 nan 0.000 0.472 426 S N 3.337 119.133 115.700 0.160 0.000 2.380 426 S HA -0.296 4.187 4.470 0.023 0.000 0.229 426 S C 1.562 176.220 174.600 0.096 0.000 1.043 426 S CA 1.510 59.772 58.200 0.103 0.000 1.038 426 S CB 0.067 63.315 63.200 0.080 0.000 0.872 426 S HN 0.544 nan 8.310 nan 0.000 0.456 427 Q N 1.357 121.218 119.800 0.101 0.000 2.112 427 Q HA -0.038 4.316 4.340 0.023 0.000 0.206 427 Q C 2.214 178.250 176.000 0.059 0.000 0.987 427 Q CA 2.039 57.874 55.803 0.054 0.000 0.858 427 Q CB -0.414 28.329 28.738 0.008 0.000 0.905 427 Q HN 0.908 nan 8.270 nan 0.000 0.420 428 E N -0.858 119.392 120.200 0.084 0.000 2.400 428 E HA 0.105 4.469 4.350 0.023 0.000 0.195 428 E C 1.414 178.085 176.600 0.119 0.000 1.012 428 E CA 0.464 56.922 56.400 0.097 0.000 0.875 428 E CB 0.052 29.813 29.700 0.102 0.000 0.859 428 E HN 0.328 nan 8.360 nan 0.000 0.498 429 A N 0.572 123.455 122.820 0.105 0.000 2.119 429 A HA 0.112 4.445 4.320 0.023 0.000 0.217 429 A C 2.125 179.752 177.584 0.072 0.000 1.153 429 A CA 1.158 53.246 52.037 0.085 0.000 0.692 429 A CB -0.227 18.815 19.000 0.070 0.000 0.799 429 A HN 0.353 nan 8.150 nan 0.000 0.458 430 A N -0.306 122.557 122.820 0.073 0.000 1.997 430 A HA 0.107 4.441 4.320 0.023 0.000 0.212 430 A C 1.992 179.622 177.584 0.075 0.000 1.178 430 A CA 1.042 53.115 52.037 0.060 0.000 0.698 430 A CB -0.139 18.889 19.000 0.048 0.000 0.842 430 A HN 0.425 nan 8.150 nan 0.000 0.458 431 K N 0.038 120.500 120.400 0.103 0.000 2.155 431 K HA 0.043 4.377 4.320 0.023 0.000 0.203 431 K C 2.131 178.871 176.600 0.232 0.000 1.052 431 K CA 0.940 57.316 56.287 0.148 0.000 0.948 431 K CB -0.183 32.396 32.500 0.132 0.000 0.728 431 K HN 0.407 nan 8.250 nan 0.000 0.448 432 A N 1.697 124.636 122.820 0.198 0.000 1.968 432 A HA -0.126 4.207 4.320 0.023 0.000 0.217 432 A C 1.741 179.330 177.584 0.009 0.000 1.169 432 A CA 1.198 53.287 52.037 0.086 0.000 0.638 432 A CB -0.144 18.892 19.000 0.060 0.000 0.812 432 A HN 0.151 nan 8.150 nan 0.000 0.446 433 K N -0.047 120.374 120.400 0.035 0.000 2.283 433 K HA -0.094 4.240 4.320 0.023 0.000 0.202 433 K C 1.212 177.816 176.600 0.008 0.000 1.048 433 K CA 1.248 57.541 56.287 0.010 0.000 0.948 433 K CB -0.061 32.450 32.500 0.018 0.000 0.742 433 K HN 0.629 nan 8.250 nan 0.000 0.458 434 E N 0.471 120.694 120.200 0.038 0.000 2.502 434 E HA -0.051 4.313 4.350 0.023 0.000 0.194 434 E C 1.600 178.225 176.600 0.042 0.000 1.062 434 E CA 0.084 56.511 56.400 0.045 0.000 0.867 434 E CB 0.233 29.976 29.700 0.072 0.000 0.888 434 E HN 0.021 nan 8.360 nan 0.000 0.510 435 V N 1.072 120.990 119.914 0.006 0.000 2.244 435 V HA -0.253 3.880 4.120 0.023 0.000 0.244 435 V C 2.162 178.244 176.094 -0.020 0.000 1.042 435 V CA 1.344 63.635 62.300 -0.016 0.000 1.006 435 V CB -0.334 31.421 31.823 -0.113 0.000 0.641 435 V HN 0.241 nan 8.190 nan 0.000 0.446 436 L N 0.244 121.435 121.223 -0.053 0.000 2.046 436 L HA -0.060 4.294 4.340 0.023 0.000 0.208 436 L C -0.086 176.747 176.870 -0.061 0.000 1.077 436 L CA 2.416 57.208 54.840 -0.081 0.000 0.747 436 L CB -1.742 40.218 42.059 -0.164 0.000 0.896 436 L HN 0.275 nan 8.230 nan 0.000 0.432 437 P HA -0.117 nan 4.420 nan 0.000 0.217 437 P C 1.541 178.879 177.300 0.063 0.000 1.150 437 P CA 1.746 64.846 63.100 0.000 0.000 0.832 437 P CB -0.085 31.616 31.700 0.000 0.000 0.787 438 A N -0.448 122.429 122.820 0.095 0.000 1.908 438 A HA -0.198 4.136 4.320 0.023 0.000 0.218 438 A C 2.179 179.903 177.584 0.234 0.000 1.181 438 A CA 1.569 53.733 52.037 0.212 0.000 0.627 438 A CB -1.683 17.467 19.000 0.250 0.000 0.818 438 A HN 0.119 nan 8.150 nan 0.000 0.445 439 I N -1.196 119.409 120.570 0.057 0.000 2.315 439 I HA -0.228 3.955 4.170 0.023 0.000 0.248 439 I C 2.707 178.650 176.117 -0.289 0.000 1.117 439 I CA 1.562 62.674 61.300 -0.313 0.000 1.404 439 I CB -0.326 37.261 38.000 -0.688 0.000 1.071 439 I HN 0.387 nan 8.210 nan 0.000 0.419 440 R N 1.195 121.683 120.500 -0.019 0.000 2.066 440 R HA -0.114 4.240 4.340 0.023 0.000 0.232 440 R C 2.362 178.748 176.300 0.143 0.000 1.131 440 R CA 1.587 57.790 56.100 0.171 0.000 0.955 440 R CB -0.509 29.919 30.300 0.213 0.000 0.851 440 R HN 0.372 nan 8.270 nan 0.000 0.432 441 G N -0.158 108.737 108.800 0.158 0.000 2.421 441 G HA2 -0.345 3.629 3.960 0.023 0.000 0.216 441 G HA3 -0.345 3.629 3.960 0.023 0.000 0.216 441 G C 1.281 176.363 174.900 0.303 0.000 1.171 441 G CA 0.876 46.125 45.100 0.247 0.000 0.775 441 G HN 0.475 nan 8.290 nan 0.000 0.543 442 Y N 1.215 121.571 120.300 0.093 0.000 2.145 442 Y HA -0.138 4.425 4.550 0.022 0.000 0.286 442 Y C 2.853 178.844 175.900 0.152 0.000 1.145 442 Y CA 1.672 59.806 58.100 0.056 0.000 1.148 442 Y CB -0.354 37.762 38.460 -0.573 0.000 0.981 442 Y HN 0.037 nan 8.280 nan 0.000 0.507 443 V N 0.373 120.304 119.914 0.027 0.000 2.332 443 V HA -0.344 3.790 4.120 0.023 0.000 0.248 443 V C 2.502 178.610 176.094 0.023 0.000 1.055 443 V CA 2.378 64.674 62.300 -0.007 0.000 1.038 443 V CB -0.974 30.720 31.823 -0.215 0.000 0.651 443 V HN 0.577 nan 8.190 nan 0.000 0.450 444 H N -0.467 118.542 119.070 -0.102 0.000 2.293 444 H HA -0.162 4.408 4.556 0.023 0.000 0.300 444 H C 2.126 177.199 175.328 -0.424 0.000 1.082 444 H CA 2.301 58.191 56.048 -0.263 0.000 1.308 444 H CB -0.249 29.272 29.762 -0.403 0.000 1.375 444 H HN 0.508 nan 8.280 nan 0.000 0.495 445 Y N -1.384 118.912 120.300 -0.005 0.000 2.523 445 Y HA 0.058 4.622 4.550 0.023 0.000 0.279 445 Y C 1.282 176.627 175.900 -0.926 0.000 1.139 445 Y CA 0.361 58.176 58.100 -0.475 0.000 1.296 445 Y CB 0.228 38.267 38.460 -0.702 0.000 1.045 445 Y HN 0.113 nan 8.280 nan 0.000 0.538 446 F N -3.823 116.008 119.950 -0.198 0.000 2.767 446 F HA 0.188 4.729 4.527 0.023 0.000 0.329 446 F C 0.311 176.073 175.800 -0.064 0.000 0.912 446 F CA -0.876 57.016 58.000 -0.180 0.000 1.115 446 F CB -0.107 38.542 39.000 -0.585 0.000 0.936 446 F HN -0.307 nan 8.300 nan 0.000 0.624 447 F N 2.653 122.492 119.950 -0.185 0.000 2.602 447 F HA 0.311 4.851 4.527 0.021 0.000 0.385 447 F C 1.411 177.250 175.800 0.065 0.000 1.063 447 F CA -0.238 57.772 58.000 0.017 0.000 1.233 447 F CB 0.313 39.297 39.000 -0.026 0.000 1.067 447 F HN 0.145 nan 8.300 nan 0.000 0.564 448 G N 5.413 114.183 108.800 -0.049 0.000 2.838 448 G HA2 -0.301 3.673 3.960 0.023 0.000 0.215 448 G HA3 -0.301 3.673 3.960 0.023 0.000 0.215 448 G C 0.301 174.941 174.900 -0.434 0.000 1.327 448 G CA 0.861 45.828 45.100 -0.222 0.000 0.802 448 G HN 1.028 nan 8.290 nan 0.000 0.658 449 C N 1.162 120.052 119.300 -0.683 0.000 2.662 449 C HA 0.530 5.003 4.460 0.023 0.000 0.402 449 C C 1.952 176.678 174.990 -0.440 0.000 1.397 449 C CA -1.144 57.586 59.018 -0.481 0.000 1.575 449 C CB -0.075 27.433 27.740 -0.386 0.000 2.406 449 C HN 0.407 nan 8.230 nan 0.000 0.609 450 R N 2.039 122.378 120.500 -0.269 0.000 2.120 450 R HA -0.106 4.247 4.340 0.023 0.000 0.234 450 R C 1.579 177.765 176.300 -0.191 0.000 1.123 450 R CA 1.659 57.637 56.100 -0.202 0.000 0.975 450 R CB -0.525 29.681 30.300 -0.157 0.000 0.866 450 R HN 0.858 nan 8.270 nan 0.000 0.446 451 D N -0.036 120.241 120.400 -0.206 0.000 2.149 451 D HA -0.140 4.514 4.640 0.023 0.000 0.198 451 D C 1.608 177.723 176.300 -0.309 0.000 0.990 451 D CA 1.167 55.016 54.000 -0.253 0.000 0.839 451 D CB 0.065 40.751 40.800 -0.190 0.000 0.948 451 D HN 0.174 nan 8.370 nan 0.000 0.460 452 C N -0.119 119.071 119.300 -0.185 0.000 2.500 452 C HA 0.211 4.685 4.460 0.023 0.000 0.279 452 C C 2.835 177.895 174.990 0.116 0.000 1.288 452 C CA 0.560 59.572 59.018 -0.010 0.000 1.710 452 C CB -1.086 26.674 27.740 0.033 0.000 2.052 452 C HN 0.399 nan 8.230 nan 0.000 0.488 453 A N 1.741 124.596 122.820 0.058 0.000 1.969 453 A HA -0.125 4.209 4.320 0.023 0.000 0.218 453 A C 2.272 179.922 177.584 0.110 0.000 1.169 453 A CA 2.161 54.273 52.037 0.125 0.000 0.635 453 A CB -0.720 18.286 19.000 0.010 0.000 0.810 453 A HN 0.709 nan 8.150 nan 0.000 0.445 454 S N -0.507 115.204 115.700 0.019 0.000 2.368 454 S HA -0.213 4.271 4.470 0.023 0.000 0.224 454 S C 1.747 176.472 174.600 0.209 0.000 1.029 454 S CA 1.356 59.586 58.200 0.050 0.000 0.988 454 S CB -0.981 62.208 63.200 -0.019 0.000 0.838 454 S HN 0.785 nan 8.310 nan 0.000 0.462 455 H N -0.644 118.498 119.070 0.120 0.000 2.428 455 H HA 0.069 4.638 4.556 0.023 0.000 0.296 455 H C 1.883 177.320 175.328 0.182 0.000 1.062 455 H CA 1.213 57.340 56.048 0.132 0.000 1.350 455 H CB -0.127 29.718 29.762 0.138 0.000 1.403 455 H HN 0.489 nan 8.280 nan 0.000 0.533 456 F N 2.043 122.130 119.950 0.228 0.000 2.128 456 F HA -0.148 4.394 4.527 0.024 0.000 0.295 456 F C 2.497 178.416 175.800 0.199 0.000 1.100 456 F CA 1.379 59.501 58.000 0.203 0.000 1.260 456 F CB 0.052 39.143 39.000 0.151 0.000 1.009 456 F HN -0.041 nan 8.300 nan 0.000 0.476 457 E N 0.548 120.950 120.200 0.337 0.000 2.160 457 E HA -0.242 4.122 4.350 0.023 0.000 0.195 457 E C 2.036 178.696 176.600 0.100 0.000 0.991 457 E CA 1.701 58.224 56.400 0.205 0.000 0.810 457 E CB -0.384 29.425 29.700 0.182 0.000 0.742 457 E HN 0.626 nan 8.360 nan 0.000 0.466 458 Q N -0.631 119.231 119.800 0.103 0.000 2.050 458 Q HA -0.136 4.217 4.340 0.023 0.000 0.202 458 Q C 2.361 178.383 176.000 0.036 0.000 0.980 458 Q CA 1.904 57.748 55.803 0.068 0.000 0.840 458 Q CB -0.212 28.567 28.738 0.069 0.000 0.898 458 Q HN 0.403 nan 8.270 nan 0.000 0.424 459 M N 0.196 119.791 119.600 -0.008 0.000 2.086 459 M HA -0.166 4.328 4.480 0.023 0.000 0.261 459 M C 2.447 178.832 176.300 0.142 0.000 1.067 459 M CA 1.403 56.682 55.300 -0.035 0.000 1.116 459 M CB -0.519 31.951 32.600 -0.217 0.000 1.348 459 M HN 0.254 nan 8.290 nan 0.000 0.407 460 A N 0.921 123.780 122.820 0.066 0.000 1.849 460 A HA -0.171 4.162 4.320 0.023 0.000 0.217 460 A C 2.424 180.048 177.584 0.066 0.000 1.202 460 A CA 2.483 54.552 52.037 0.054 0.000 0.629 460 A CB -1.276 17.672 19.000 -0.086 0.000 0.834 460 A HN 0.515 nan 8.150 nan 0.000 0.447 461 A N -0.595 122.272 122.820 0.077 0.000 1.978 461 A HA 0.115 4.449 4.320 0.023 0.000 0.220 461 A C 2.468 180.145 177.584 0.155 0.000 1.170 461 A CA 2.332 54.432 52.037 0.105 0.000 0.636 461 A CB -0.963 18.089 19.000 0.087 0.000 0.810 461 A HN 1.167 nan 8.150 nan 0.000 0.448 462 A N -0.562 122.334 122.820 0.126 0.000 1.898 462 A HA 0.053 4.387 4.320 0.023 0.000 0.216 462 A C 2.081 179.727 177.584 0.103 0.000 1.181 462 A CA 2.277 54.390 52.037 0.127 0.000 0.620 462 A CB -0.374 18.670 19.000 0.073 0.000 0.819 462 A HN 1.274 nan 8.150 nan 0.000 0.442 463 S N -3.153 112.577 115.700 0.050 0.000 2.904 463 S HA 0.207 4.691 4.470 0.023 0.000 0.260 463 S C 1.167 175.660 174.600 -0.178 0.000 1.000 463 S CA 0.466 58.574 58.200 -0.153 0.000 1.274 463 S CB -0.600 62.651 63.200 0.084 0.000 1.196 463 S HN 0.377 nan 8.310 nan 0.000 0.678 464 M N 2.403 121.867 119.600 -0.227 0.000 2.319 464 M HA -0.066 4.427 4.480 0.023 0.000 0.265 464 M C 1.769 177.806 176.300 -0.439 0.000 1.068 464 M CA 2.014 56.899 55.300 -0.691 0.000 1.118 464 M CB -0.348 31.764 32.600 -0.813 0.000 1.395 464 M HN 0.721 nan 8.290 nan 0.000 0.435 465 H N -1.216 117.773 119.070 -0.135 0.000 2.568 465 H HA -0.008 4.562 4.556 0.023 0.000 0.281 465 H C 1.315 176.612 175.328 -0.051 0.000 1.028 465 H CA 0.960 56.958 56.048 -0.084 0.000 1.199 465 H CB -0.614 29.125 29.762 -0.038 0.000 1.352 465 H HN 0.427 nan 8.280 nan 0.000 0.605 466 R N 0.333 120.690 120.500 -0.237 0.000 2.334 466 R HA 0.213 4.567 4.340 0.023 0.000 0.212 466 R C -0.268 176.012 176.300 -0.033 0.000 0.897 466 R CA 0.116 56.178 56.100 -0.064 0.000 1.056 466 R CB 0.893 31.139 30.300 -0.090 0.000 1.046 466 R HN 0.123 nan 8.270 nan 0.000 0.513 467 V N 1.176 121.028 119.914 -0.102 0.000 2.446 467 V HA 0.175 4.309 4.120 0.023 0.000 0.276 467 V C 1.075 177.148 176.094 -0.035 0.000 1.030 467 V CA 0.299 62.560 62.300 -0.065 0.000 1.033 467 V CB 1.151 32.875 31.823 -0.165 0.000 0.993 467 V HN 0.380 nan 8.190 nan 0.000 0.477 468 G N 3.207 112.008 108.800 0.003 0.000 4.144 468 G HA2 0.531 4.505 3.960 0.023 0.000 0.297 468 G HA3 0.531 4.505 3.960 0.023 0.000 0.297 468 G C 0.017 174.924 174.900 0.013 0.000 1.090 468 G CA 0.541 45.646 45.100 0.008 0.000 0.870 468 G HN 0.957 nan 8.290 nan 0.000 0.532 469 S N -2.040 113.667 115.700 0.011 0.000 2.622 469 S HA 0.445 4.929 4.470 0.023 0.000 0.275 469 S C -2.793 171.815 174.600 0.014 0.000 1.112 469 S CA -0.706 57.504 58.200 0.015 0.000 0.837 469 S CB 1.681 64.894 63.200 0.023 0.000 1.082 469 S HN -0.144 nan 8.310 nan 0.000 0.456 470 P HA -0.107 nan 4.420 nan 0.000 0.214 470 P C 1.208 178.519 177.300 0.018 0.000 1.163 470 P CA 1.519 64.617 63.100 -0.004 0.000 0.889 470 P CB -0.095 31.598 31.700 -0.012 0.000 0.790 471 N N -0.575 118.140 118.700 0.025 0.000 2.166 471 N HA -0.129 4.625 4.740 0.023 0.000 0.186 471 N C 1.724 177.276 175.510 0.070 0.000 1.019 471 N CA 1.568 54.641 53.050 0.037 0.000 0.856 471 N CB -0.942 37.561 38.487 0.026 0.000 0.993 471 N HN 0.079 nan 8.380 nan 0.000 0.426 472 A N 1.089 123.952 122.820 0.071 0.000 1.933 472 A HA 0.010 4.343 4.320 0.023 0.000 0.218 472 A C 2.386 180.064 177.584 0.158 0.000 1.175 472 A CA 1.873 53.974 52.037 0.106 0.000 0.628 472 A CB -0.643 18.403 19.000 0.077 0.000 0.814 472 A HN 0.336 nan 8.150 nan 0.000 0.444 473 A N -0.681 122.206 122.820 0.111 0.000 1.897 473 A HA 0.074 4.407 4.320 0.023 0.000 0.215 473 A C 2.201 179.919 177.584 0.224 0.000 1.181 473 A CA 1.523 53.641 52.037 0.135 0.000 0.620 473 A CB -0.853 18.169 19.000 0.036 0.000 0.821 473 A HN 0.352 nan 8.150 nan 0.000 0.443 474 V N 0.309 120.321 119.914 0.163 0.000 2.287 474 V HA -0.283 3.851 4.120 0.023 0.000 0.248 474 V C 2.571 178.836 176.094 0.285 0.000 1.053 474 V CA 2.104 64.514 62.300 0.184 0.000 1.027 474 V CB -0.744 31.138 31.823 0.098 0.000 0.646 474 V HN 0.574 nan 8.190 nan 0.000 0.447 475 L N -1.950 119.436 121.223 0.271 0.000 2.056 475 L HA -0.173 4.181 4.340 0.023 0.000 0.207 475 L C 2.293 179.423 176.870 0.433 0.000 1.078 475 L CA 1.901 56.975 54.840 0.389 0.000 0.749 475 L CB -0.542 41.687 42.059 0.283 0.000 0.901 475 L HN 0.503 nan 8.230 nan 0.000 0.433 476 W N 0.775 122.179 121.300 0.172 0.000 2.333 476 W HA -0.289 4.384 4.660 0.023 0.000 0.316 476 W C 2.371 178.964 176.519 0.123 0.000 1.215 476 W CA 1.494 58.896 57.345 0.095 0.000 1.278 476 W CB -0.218 29.267 29.460 0.042 0.000 1.154 476 W HN 0.012 nan 8.180 nan 0.000 0.486 477 L N 0.287 121.858 121.223 0.580 0.000 2.083 477 L HA -0.130 4.224 4.340 0.023 0.000 0.209 477 L C 2.105 179.209 176.870 0.391 0.000 1.083 477 L CA 2.355 57.510 54.840 0.525 0.000 0.752 477 L CB -1.558 40.831 42.059 0.549 0.000 0.899 477 L HN 0.365 nan 8.230 nan 0.000 0.433 478 W N 0.158 121.573 121.300 0.191 0.000 2.354 478 W HA -0.247 4.426 4.660 0.022 0.000 0.315 478 W C 2.712 179.158 176.519 -0.121 0.000 1.206 478 W CA 2.503 59.868 57.345 0.034 0.000 1.290 478 W CB -0.897 28.543 29.460 -0.034 0.000 1.152 478 W HN 0.351 nan 8.180 nan 0.000 0.489 479 S N -0.560 114.708 115.700 -0.720 0.000 2.406 479 S HA -0.123 4.360 4.470 0.023 0.000 0.228 479 S C 1.854 176.056 174.600 -0.662 0.000 1.020 479 S CA 1.293 58.865 58.200 -1.045 0.000 0.965 479 S CB -0.831 61.881 63.200 -0.812 0.000 0.798 479 S HN 0.222 nan 8.310 nan 0.000 0.488 480 S N 1.016 116.357 115.700 -0.598 0.000 2.383 480 S HA -0.112 4.372 4.470 0.023 0.000 0.227 480 S C 1.679 176.144 174.600 -0.226 0.000 1.026 480 S CA 1.300 59.171 58.200 -0.549 0.000 0.981 480 S CB -0.601 62.070 63.200 -0.881 0.000 0.818 480 S HN 0.832 nan 8.310 nan 0.000 0.472 481 H N 1.041 119.891 119.070 -0.366 0.000 2.389 481 H HA 0.035 4.604 4.556 0.022 0.000 0.299 481 H C 1.905 176.960 175.328 -0.455 0.000 1.081 481 H CA 0.904 56.589 56.048 -0.605 0.000 1.345 481 H CB 0.107 29.312 29.762 -0.928 0.000 1.393 481 H HN 0.205 nan 8.280 nan 0.000 0.520 482 N N 0.531 119.010 118.700 -0.369 0.000 2.309 482 N HA -0.091 4.663 4.740 0.023 0.000 0.182 482 N C 1.834 177.222 175.510 -0.205 0.000 1.018 482 N CA 0.720 53.564 53.050 -0.342 0.000 0.876 482 N CB -0.091 38.082 38.487 -0.523 0.000 0.972 482 N HN 0.461 nan 8.380 nan 0.000 0.434 483 R N 0.122 120.491 120.500 -0.218 0.000 2.075 483 R HA 0.001 4.354 4.340 0.023 0.000 0.232 483 R C 2.086 178.352 176.300 -0.056 0.000 1.126 483 R CA 0.870 56.883 56.100 -0.145 0.000 0.963 483 R CB -0.454 29.739 30.300 -0.179 0.000 0.858 483 R HN 0.017 nan 8.270 nan 0.000 0.435 484 V N 2.150 122.067 119.914 0.004 0.000 2.343 484 V HA -0.251 3.882 4.120 0.023 0.000 0.247 484 V C 1.729 177.881 176.094 0.097 0.000 1.051 484 V CA 1.750 64.118 62.300 0.113 0.000 1.036 484 V CB -0.560 31.421 31.823 0.264 0.000 0.654 484 V HN 0.342 nan 8.190 nan 0.000 0.451 485 N N 0.680 119.414 118.700 0.055 0.000 2.166 485 N HA -0.133 4.621 4.740 0.023 0.000 0.186 485 N C 1.890 177.416 175.510 0.028 0.000 1.019 485 N CA 1.676 54.748 53.050 0.036 0.000 0.856 485 N CB -0.525 37.942 38.487 -0.034 0.000 0.993 485 N HN 0.507 nan 8.380 nan 0.000 0.426 486 A N 1.304 124.125 122.820 0.002 0.000 1.877 486 A HA -0.094 4.239 4.320 0.023 0.000 0.216 486 A C 2.297 179.889 177.584 0.013 0.000 1.186 486 A CA 1.335 53.373 52.037 0.001 0.000 0.620 486 A CB -0.356 18.630 19.000 -0.023 0.000 0.822 486 A HN 0.102 nan 8.150 nan 0.000 0.443 487 R N -0.224 120.286 120.500 0.016 0.000 2.096 487 R HA 0.042 4.396 4.340 0.023 0.000 0.235 487 R C 1.796 178.132 176.300 0.061 0.000 1.127 487 R CA 1.228 57.343 56.100 0.026 0.000 0.968 487 R CB -0.560 29.747 30.300 0.011 0.000 0.861 487 R HN 0.571 nan 8.270 nan 0.000 0.440 488 L N -0.068 121.204 121.223 0.082 0.000 2.509 488 L HA 0.286 4.640 4.340 0.023 0.000 0.222 488 L C 0.695 177.605 176.870 0.068 0.000 1.123 488 L CA -0.289 54.607 54.840 0.094 0.000 0.856 488 L CB -0.424 41.709 42.059 0.123 0.000 0.985 488 L HN 0.052 nan 8.230 nan 0.000 0.456 489 A N 0.619 123.470 122.820 0.052 0.000 2.565 489 A HA 0.320 4.654 4.320 0.023 0.000 0.237 489 A C 1.544 179.149 177.584 0.035 0.000 1.053 489 A CA 0.680 52.740 52.037 0.039 0.000 0.755 489 A CB -0.332 18.687 19.000 0.032 0.000 0.980 489 A HN 0.588 nan 8.150 nan 0.000 0.506 490 G N 0.796 109.612 108.800 0.028 0.000 2.200 490 G HA2 0.079 4.052 3.960 0.023 0.000 0.267 490 G HA3 0.079 4.052 3.960 0.023 0.000 0.267 490 G C 0.641 175.562 174.900 0.035 0.000 0.993 490 G CA 0.881 45.996 45.100 0.024 0.000 0.701 490 G HN 2.177 nan 8.290 nan 0.000 0.524 491 A N -0.130 122.717 122.820 0.046 0.000 2.332 491 A HA 0.704 5.038 4.320 0.023 0.000 0.258 491 A C -0.204 177.423 177.584 0.072 0.000 1.087 491 A CA -0.404 51.671 52.037 0.062 0.000 0.802 491 A CB 0.580 19.628 19.000 0.080 0.000 1.042 491 A HN 0.084 nan 8.150 nan 0.000 0.489 492 P HA -0.081 nan 4.420 nan 0.000 0.226 492 P C 1.240 178.647 177.300 0.179 0.000 1.153 492 P CA 1.675 64.842 63.100 0.112 0.000 0.777 492 P CB 0.213 31.972 31.700 0.098 0.000 0.794 493 S N -2.130 113.681 115.700 0.186 0.000 2.548 493 S HA 0.027 4.511 4.470 0.023 0.000 0.215 493 S C 0.809 175.562 174.600 0.255 0.000 0.976 493 S CA -0.336 58.047 58.200 0.305 0.000 0.908 493 S CB -0.640 62.704 63.200 0.240 0.000 0.781 493 S HN 0.138 nan 8.310 nan 0.000 0.519 494 E N 2.210 122.445 120.200 0.058 0.000 2.413 494 E HA -0.030 4.334 4.350 0.023 0.000 0.263 494 E C -0.768 175.526 176.600 -0.509 0.000 1.015 494 E CA -0.288 56.045 56.400 -0.111 0.000 0.916 494 E CB 0.379 30.052 29.700 -0.045 0.000 0.947 494 E HN 0.184 nan 8.360 nan 0.000 0.440 495 D N 5.436 125.420 120.400 -0.692 0.000 2.342 495 D HA 0.030 4.684 4.640 0.023 0.000 0.260 495 D C -1.778 174.263 176.300 -0.431 0.000 1.278 495 D CA -1.959 51.405 54.000 -1.060 0.000 0.910 495 D CB 1.176 41.721 40.800 -0.425 0.000 1.079 495 D HN 0.289 nan 8.370 nan 0.000 0.496 496 P HA -0.214 nan 4.420 nan 0.000 0.217 496 P C 1.074 178.274 177.300 -0.166 0.000 1.158 496 P CA 1.348 64.352 63.100 -0.160 0.000 0.887 496 P CB 0.277 31.936 31.700 -0.067 0.000 0.792 497 Q N -2.084 117.584 119.800 -0.219 0.000 2.436 497 Q HA 0.011 4.365 4.340 0.023 0.000 0.209 497 Q C -0.103 175.432 176.000 -0.774 0.000 0.965 497 Q CA 0.878 56.409 55.803 -0.453 0.000 0.910 497 Q CB -0.403 28.025 28.738 -0.517 0.000 0.980 497 Q HN 0.209 nan 8.270 nan 0.000 0.491 498 F N -0.069 119.831 119.950 -0.083 0.000 2.564 498 F HA 0.399 4.936 4.527 0.016 0.000 0.329 498 F C -2.180 173.588 175.800 -0.054 0.000 1.458 498 F CA -2.644 55.327 58.000 -0.048 0.000 1.117 498 F CB 0.990 39.965 39.000 -0.042 0.000 1.383 498 F HN -0.142 nan 8.300 nan 0.000 0.571 499 P HA -0.006 nan 4.420 nan 0.000 0.266 499 P C -0.084 177.261 177.300 0.075 0.000 1.195 499 P CA -0.023 63.098 63.100 0.035 0.000 0.768 499 P CB 0.694 32.399 31.700 0.008 0.000 0.838 500 K N 1.801 122.237 120.400 0.060 0.000 2.295 500 K HA 0.401 4.735 4.320 0.023 0.000 0.270 500 K C 0.136 176.779 176.600 0.072 0.000 1.011 500 K CA -0.219 56.108 56.287 0.067 0.000 0.953 500 K CB 0.637 33.170 32.500 0.054 0.000 0.956 500 K HN 0.378 nan 8.250 nan 0.000 0.477 501 V N -1.432 118.537 119.914 0.093 0.000 3.188 501 V HA 0.290 4.424 4.120 0.023 0.000 0.305 501 V C -0.895 175.282 176.094 0.137 0.000 1.232 501 V CA -1.242 61.124 62.300 0.110 0.000 1.043 501 V CB 2.167 34.069 31.823 0.133 0.000 1.068 501 V HN 0.480 nan 8.190 nan 0.000 0.439 502 Q N 1.745 121.645 119.800 0.166 0.000 2.348 502 Q HA 0.231 4.585 4.340 0.023 0.000 0.251 502 Q C -0.924 175.312 176.000 0.395 0.000 1.113 502 Q CA 0.325 56.274 55.803 0.244 0.000 0.902 502 Q CB 0.877 29.786 28.738 0.285 0.000 1.333 502 Q HN 0.857 nan 8.270 nan 0.000 0.457 503 W N 6.822 128.155 121.300 0.055 0.000 2.261 503 W HA 0.254 4.927 4.660 0.022 0.000 0.323 503 W C -2.017 174.513 176.519 0.019 0.000 1.243 503 W CA -1.644 55.717 57.345 0.027 0.000 1.210 503 W CB 0.899 30.271 29.460 -0.146 0.000 1.149 503 W HN 0.383 nan 8.180 nan 0.000 0.562 504 P HA 0.177 nan 4.420 nan 0.000 0.284 504 P C -2.551 174.596 177.300 -0.254 0.000 1.253 504 P CA -1.347 61.040 63.100 -1.189 0.000 0.800 504 P CB 1.166 31.736 31.700 -1.884 0.000 0.961 505 P HA 0.227 nan 4.420 nan 0.000 0.274 505 P C 0.880 178.114 177.300 -0.110 0.000 1.246 505 P CA -0.247 62.851 63.100 -0.004 0.000 0.795 505 P CB 1.194 32.880 31.700 -0.023 0.000 1.006 506 R N 0.540 120.889 120.500 -0.251 0.000 2.096 506 R HA -0.170 4.184 4.340 0.023 0.000 0.235 506 R C 2.307 178.463 176.300 -0.241 0.000 1.127 506 R CA 1.981 57.836 56.100 -0.408 0.000 0.968 506 R CB -0.530 29.469 30.300 -0.502 0.000 0.861 506 R HN 0.659 nan 8.270 nan 0.000 0.440 507 E N 0.729 120.828 120.200 -0.168 0.000 2.333 507 E HA -0.201 4.163 4.350 0.023 0.000 0.198 507 E C 1.720 178.253 176.600 -0.110 0.000 1.007 507 E CA 0.992 57.324 56.400 -0.112 0.000 0.845 507 E CB -0.044 29.616 29.700 -0.066 0.000 0.766 507 E HN 0.391 nan 8.360 nan 0.000 0.507 508 L N -0.517 120.601 121.223 -0.174 0.000 2.362 508 L HA 0.211 4.565 4.340 0.023 0.000 0.204 508 L C 0.427 177.112 176.870 -0.308 0.000 1.060 508 L CA 0.304 55.021 54.840 -0.205 0.000 0.827 508 L CB 1.148 43.018 42.059 -0.314 0.000 1.027 508 L HN 0.303 nan 8.230 nan 0.000 0.474 509 C N -0.231 118.814 119.300 -0.425 0.000 3.078 509 C HA 0.274 4.748 4.460 0.023 0.000 0.320 509 C C 1.680 176.516 174.990 -0.256 0.000 1.039 509 C CA -0.373 58.384 59.018 -0.435 0.000 1.386 509 C CB 0.091 27.263 27.740 -0.946 0.000 1.836 509 C HN 0.518 nan 8.230 nan 0.000 0.514 510 S N 3.268 118.847 115.700 -0.201 0.000 2.383 510 S HA -0.062 4.422 4.470 0.023 0.000 0.227 510 S C 1.886 176.404 174.600 -0.136 0.000 1.026 510 S CA 1.180 59.254 58.200 -0.210 0.000 0.981 510 S CB -0.226 62.876 63.200 -0.164 0.000 0.818 510 S HN 1.238 nan 8.310 nan 0.000 0.472 511 A N 0.288 123.059 122.820 -0.083 0.000 2.172 511 A HA 0.070 4.404 4.320 0.023 0.000 0.216 511 A C 2.151 179.744 177.584 0.015 0.000 1.154 511 A CA 0.944 52.960 52.037 -0.036 0.000 0.701 511 A CB -1.296 17.688 19.000 -0.026 0.000 0.789 511 A HN 0.687 nan 8.150 nan 0.000 0.465 512 C N -0.435 118.903 119.300 0.063 0.000 2.464 512 C HA 0.062 4.536 4.460 0.023 0.000 0.278 512 C C 1.022 176.164 174.990 0.253 0.000 1.375 512 C CA -0.224 58.896 59.018 0.170 0.000 1.761 512 C CB -1.292 26.542 27.740 0.157 0.000 1.944 512 C HN 0.585 nan 8.230 nan 0.000 0.509 513 H N 0.946 119.947 119.070 -0.116 0.000 2.473 513 H HA 0.238 4.808 4.556 0.023 0.000 0.327 513 H C -0.314 174.912 175.328 -0.171 0.000 1.105 513 H CA -0.867 55.016 56.048 -0.275 0.000 1.280 513 H CB 0.667 30.162 29.762 -0.446 0.000 1.450 513 H HN 0.260 nan 8.280 nan 0.000 0.492 514 N N 1.258 119.935 118.700 -0.038 0.000 2.381 514 N HA -0.043 4.711 4.740 0.023 0.000 0.254 514 N C 0.979 176.455 175.510 -0.057 0.000 1.264 514 N CA -0.001 53.029 53.050 -0.034 0.000 0.942 514 N CB 1.157 39.628 38.487 -0.027 0.000 1.190 514 N HN 0.698 nan 8.380 nan 0.000 0.495 515 E N 0.053 120.224 120.200 -0.048 0.000 2.290 515 E HA 0.188 4.552 4.350 0.023 0.000 0.199 515 E C -0.152 176.418 176.600 -0.049 0.000 0.912 515 E CA 0.449 56.815 56.400 -0.056 0.000 0.924 515 E CB 0.311 29.980 29.700 -0.051 0.000 0.901 515 E HN 0.362 nan 8.360 nan 0.000 0.487 516 R N 0.689 121.166 120.500 -0.037 0.000 2.643 516 R HA 0.195 4.549 4.340 0.023 0.000 0.270 516 R C 0.912 177.192 176.300 -0.034 0.000 1.061 516 R CA -0.003 56.078 56.100 -0.031 0.000 1.107 516 R CB 0.544 30.831 30.300 -0.021 0.000 0.999 516 R HN 0.136 nan 8.270 nan 0.000 0.460 517 L N 1.664 122.868 121.223 -0.031 0.000 2.592 517 L HA 0.014 4.368 4.340 0.023 0.000 0.227 517 L C 0.571 177.428 176.870 -0.022 0.000 1.127 517 L CA 0.356 55.177 54.840 -0.032 0.000 0.884 517 L CB -0.205 41.835 42.059 -0.032 0.000 1.065 517 L HN 0.681 nan 8.230 nan 0.000 0.457 518 D N 0.457 120.847 120.400 -0.016 0.000 2.615 518 D HA 0.209 4.863 4.640 0.023 0.000 0.236 518 D C 0.045 176.343 176.300 -0.003 0.000 1.233 518 D CA -0.109 53.886 54.000 -0.009 0.000 0.829 518 D CB 0.020 40.816 40.800 -0.007 0.000 1.024 518 D HN 0.079 nan 8.370 nan 0.000 0.490 519 V N -5.055 114.857 119.914 -0.004 0.000 3.232 519 V HA 0.686 4.820 4.120 0.023 0.000 0.303 519 V C -2.928 173.172 176.094 0.010 0.000 1.311 519 V CA -2.280 60.024 62.300 0.006 0.000 1.061 519 V CB 0.986 32.812 31.823 0.005 0.000 1.085 519 V HN -0.259 nan 8.190 nan 0.000 0.447 520 P HA 0.207 nan 4.420 nan 0.000 0.266 520 P C 1.010 178.324 177.300 0.023 0.000 1.193 520 P CA 0.057 63.189 63.100 0.053 0.000 0.770 520 P CB 0.709 32.468 31.700 0.098 0.000 0.836 521 V N 0.022 119.936 119.914 -0.001 0.000 2.343 521 V HA -0.148 3.986 4.120 0.023 0.000 0.247 521 V C 0.497 176.438 176.094 -0.255 0.000 1.051 521 V CA 1.294 63.495 62.300 -0.165 0.000 1.036 521 V CB -0.715 30.951 31.823 -0.261 0.000 0.654 521 V HN 0.574 nan 8.190 nan 0.000 0.451 522 W N -0.282 121.035 121.300 0.030 0.000 2.520 522 W HA 0.437 5.111 4.660 0.022 0.000 0.323 522 W C -0.154 176.377 176.519 0.021 0.000 1.062 522 W CA -0.739 56.625 57.345 0.032 0.000 1.215 522 W CB 0.561 30.132 29.460 0.185 0.000 1.340 522 W HN -0.150 nan 8.180 nan 0.000 0.516 523 D N 2.661 123.201 120.400 0.233 0.000 2.402 523 D HA 0.040 4.694 4.640 0.023 0.000 0.235 523 D C 1.007 177.362 176.300 0.092 0.000 1.226 523 D CA 0.176 54.249 54.000 0.121 0.000 0.918 523 D CB 1.290 42.133 40.800 0.072 0.000 1.043 523 D HN 0.208 nan 8.370 nan 0.000 0.506 524 V N 4.419 124.381 119.914 0.080 0.000 2.324 524 V HA -0.278 3.856 4.120 0.023 0.000 0.250 524 V C 2.158 178.210 176.094 -0.071 0.000 1.060 524 V CA 1.885 64.175 62.300 -0.015 0.000 1.042 524 V CB -0.377 31.472 31.823 0.043 0.000 0.650 524 V HN 0.585 nan 8.190 nan 0.000 0.450 525 E N 0.490 120.678 120.200 -0.020 0.000 2.031 525 E HA -0.187 4.177 4.350 0.023 0.000 0.193 525 E C 2.372 178.952 176.600 -0.034 0.000 0.994 525 E CA 1.318 57.703 56.400 -0.024 0.000 0.800 525 E CB -0.432 29.266 29.700 -0.002 0.000 0.752 525 E HN 0.594 nan 8.360 nan 0.000 0.447 526 A N 1.228 124.038 122.820 -0.018 0.000 1.908 526 A HA -0.206 4.128 4.320 0.023 0.000 0.218 526 A C 2.425 179.988 177.584 -0.034 0.000 1.181 526 A CA 2.113 54.144 52.037 -0.010 0.000 0.627 526 A CB -1.046 17.960 19.000 0.011 0.000 0.818 526 A HN 0.208 nan 8.150 nan 0.000 0.445 527 T N 0.080 114.567 114.554 -0.112 0.000 2.708 527 T HA -0.145 4.218 4.350 0.023 0.000 0.266 527 T C 1.841 176.386 174.700 -0.258 0.000 1.037 527 T CA 1.491 63.425 62.100 -0.277 0.000 1.146 527 T CB -0.434 68.027 68.868 -0.679 0.000 0.865 527 T HN 0.290 nan 8.240 nan 0.000 0.435 528 L N 2.015 123.089 121.223 -0.248 0.000 2.013 528 L HA -0.129 4.225 4.340 0.023 0.000 0.212 528 L C 1.889 178.710 176.870 -0.082 0.000 1.073 528 L CA 1.815 56.556 54.840 -0.165 0.000 0.753 528 L CB -0.994 41.001 42.059 -0.106 0.000 0.890 528 L HN 0.316 nan 8.230 nan 0.000 0.432 529 N N -1.599 117.071 118.700 -0.050 0.000 2.166 529 N HA -0.250 4.504 4.740 0.023 0.000 0.186 529 N C 1.820 177.317 175.510 -0.022 0.000 1.019 529 N CA 1.313 54.347 53.050 -0.027 0.000 0.856 529 N CB -0.370 38.112 38.487 -0.008 0.000 0.993 529 N HN 0.396 nan 8.380 nan 0.000 0.426 530 F N 1.990 121.859 119.950 -0.136 0.000 2.186 530 F HA -0.004 4.536 4.527 0.022 0.000 0.299 530 F C 1.786 177.515 175.800 -0.118 0.000 1.090 530 F CA 0.910 58.822 58.000 -0.148 0.000 1.307 530 F CB -0.185 38.679 39.000 -0.226 0.000 1.019 530 F HN -0.074 nan 8.300 nan 0.000 0.489 531 L N 0.440 121.546 121.223 -0.197 0.000 1.994 531 L HA -0.232 4.122 4.340 0.023 0.000 0.208 531 L C 2.507 179.322 176.870 -0.092 0.000 1.071 531 L CA 1.735 56.516 54.840 -0.099 0.000 0.745 531 L CB -0.822 41.282 42.059 0.075 0.000 0.892 531 L HN 0.026 nan 8.230 nan 0.000 0.431 532 K N 0.039 120.389 120.400 -0.084 0.000 2.152 532 K HA -0.170 4.164 4.320 0.023 0.000 0.206 532 K C 2.137 178.647 176.600 -0.150 0.000 1.048 532 K CA 1.409 57.646 56.287 -0.083 0.000 0.933 532 K CB -0.244 32.223 32.500 -0.055 0.000 0.721 532 K HN 0.327 nan 8.250 nan 0.000 0.447 533 A N 0.517 123.210 122.820 -0.211 0.000 1.898 533 A HA -0.160 4.174 4.320 0.023 0.000 0.214 533 A C 1.921 179.301 177.584 -0.340 0.000 1.183 533 A CA 1.396 53.295 52.037 -0.228 0.000 0.622 533 A CB -0.545 18.337 19.000 -0.197 0.000 0.824 533 A HN 0.367 nan 8.150 nan 0.000 0.444 534 H N -1.883 116.785 119.070 -0.670 0.000 2.363 534 H HA 0.067 4.636 4.556 0.022 0.000 0.301 534 H C -0.226 174.656 175.328 -0.744 0.000 1.074 534 H CA 1.187 56.742 56.048 -0.821 0.000 1.354 534 H CB -0.079 28.869 29.762 -1.356 0.000 1.397 534 H HN 0.363 nan 8.280 nan 0.000 0.516 535 F N 1.745 121.459 119.950 -0.394 0.000 2.508 535 F HA 0.294 4.834 4.527 0.022 0.000 0.329 535 F C -0.032 175.118 175.800 -1.085 0.000 1.198 535 F CA -0.367 57.124 58.000 -0.848 0.000 1.268 535 F CB 0.136 38.761 39.000 -0.625 0.000 1.584 535 F HN 0.084 nan 8.300 nan 0.000 0.570 536 S N -1.061 114.335 115.700 -0.507 0.000 2.595 536 S HA 0.564 5.048 4.470 0.023 0.000 0.281 536 S C -2.418 172.328 174.600 0.243 0.000 1.117 536 S CA -1.674 56.461 58.200 -0.108 0.000 0.873 536 S CB 2.505 65.649 63.200 -0.094 0.000 1.108 536 S HN -0.074 nan 8.310 nan 0.000 0.477 537 P HA -0.128 nan 4.420 nan 0.000 0.216 537 P C 1.728 179.070 177.300 0.071 0.000 1.150 537 P CA 1.877 65.080 63.100 0.173 0.000 0.837 537 P CB -0.111 31.650 31.700 0.103 0.000 0.786 538 S N -1.160 114.559 115.700 0.032 0.000 2.442 538 S HA -0.150 4.333 4.470 0.023 0.000 0.236 538 S C 1.800 176.376 174.600 -0.039 0.000 1.007 538 S CA 1.430 59.625 58.200 -0.008 0.000 0.965 538 S CB -1.275 61.914 63.200 -0.018 0.000 0.773 538 S HN 0.091 nan 8.310 nan 0.000 0.504 539 N N 0.690 119.355 118.700 -0.059 0.000 2.280 539 N HA 0.232 4.986 4.740 0.023 0.000 0.192 539 N C -0.245 175.191 175.510 -0.123 0.000 1.109 539 N CA -0.219 52.753 53.050 -0.130 0.000 0.855 539 N CB -0.229 38.107 38.487 -0.252 0.000 0.974 539 N HN 0.503 nan 8.380 nan 0.000 0.482 540 I N 1.590 122.135 120.570 -0.042 0.000 2.371 540 I HA 0.150 4.334 4.170 0.023 0.000 0.290 540 I C 0.116 176.184 176.117 -0.082 0.000 1.028 540 I CA -0.408 60.859 61.300 -0.054 0.000 1.345 540 I CB 1.091 39.078 38.000 -0.022 0.000 1.407 540 I HN -0.032 nan 8.210 nan 0.000 0.501 541 I N 7.635 128.120 120.570 -0.141 0.000 2.278 541 I HA 0.142 4.326 4.170 0.023 0.000 0.296 541 I C 0.273 176.399 176.117 0.015 0.000 1.121 541 I CA -0.351 60.899 61.300 -0.083 0.000 1.267 541 I CB 0.099 37.998 38.000 -0.169 0.000 1.447 541 I HN 0.382 nan 8.210 nan 0.000 0.509 542 L N 5.439 126.673 121.223 0.018 0.000 2.559 542 L HA -0.064 4.289 4.340 0.023 0.000 0.282 542 L C 0.535 177.444 176.870 0.065 0.000 1.232 542 L CA 0.332 55.193 54.840 0.035 0.000 0.885 542 L CB 0.040 42.111 42.059 0.021 0.000 1.131 542 L HN 0.538 nan 8.230 nan 0.000 0.498 543 D N 2.735 123.176 120.400 0.069 0.000 2.483 543 D HA 0.327 4.981 4.640 0.023 0.000 0.220 543 D C 0.216 176.540 176.300 0.041 0.000 1.173 543 D CA 0.204 54.246 54.000 0.070 0.000 0.964 543 D CB 0.018 40.857 40.800 0.065 0.000 1.046 543 D HN 0.251 nan 8.370 nan 0.000 0.517 544 F N 0.000 119.974 119.950 0.040 0.000 2.286 544 F HA 0.000 4.541 4.527 0.023 0.000 0.279 544 F CA 0.000 58.015 58.000 0.025 0.000 1.383 544 F CB 0.000 39.015 39.000 0.025 0.000 1.145 544 F HN 0.000 nan 8.300 nan 0.000 0.574