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 1pdu_1_B DATA FIRST_RESID 320 DATA SEQUENCE ISLITALVRS HVDTTPDPSC LDYSHYEEQS MSEADKVQQF YQLLTSSVDV DATA SEQUENCE IKQFAEKIPG YFDLLPEDQE LLFQSASLEL FVLRLAYRAR IDDTKLIFCN DATA SEQUENCE GTVLHRTQCL RSFGEWLNDI MEFSRSLHNL EIDISAFACL CALTLITERH DATA SEQUENCE GLREPKKVEQ LQMKIIGSLR DHVTYNAEAQ KKQHYFSRLL GKLPELRSLS DATA SEQUENCE VQGLQRIFYL KLEDLVPAPA LIENMFVT 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 320 I HA 0.000 nan 4.170 nan 0.000 0.288 320 I C 0.000 176.126 176.117 0.015 0.000 1.063 320 I CA 0.000 61.309 61.300 0.015 0.000 1.566 320 I CB 0.000 38.010 38.000 0.016 0.000 1.214 321 S N 1.413 117.124 115.700 0.018 0.000 2.576 321 S HA 0.282 4.752 4.470 0.000 0.000 0.276 321 S C 0.805 175.414 174.600 0.016 0.000 1.339 321 S CA -0.492 57.721 58.200 0.020 0.000 1.039 321 S CB 1.601 64.818 63.200 0.027 0.000 0.902 321 S HN 0.812 nan 8.310 nan 0.000 0.516 322 L N 3.010 124.242 121.223 0.016 0.000 2.043 322 L HA -0.083 4.257 4.340 0.000 0.000 0.212 322 L C 2.017 178.889 176.870 0.004 0.000 1.075 322 L CA 1.793 56.637 54.840 0.007 0.000 0.752 322 L CB -0.870 41.196 42.059 0.012 0.000 0.891 322 L HN 0.944 nan 8.230 nan 0.000 0.432 323 I N -1.529 119.049 120.570 0.014 0.000 2.315 323 I HA -0.282 3.888 4.170 0.000 0.000 0.248 323 I C 2.047 178.167 176.117 0.005 0.000 1.117 323 I CA 1.576 62.877 61.300 0.002 0.000 1.404 323 I CB -0.165 37.833 38.000 -0.004 0.000 1.071 323 I HN 0.316 nan 8.210 nan 0.000 0.419 324 T N 1.071 115.635 114.554 0.016 0.000 2.788 324 T HA -0.127 4.224 4.350 0.000 0.000 0.268 324 T C 1.929 176.645 174.700 0.027 0.000 1.044 324 T CA 1.281 63.396 62.100 0.025 0.000 1.139 324 T CB -0.375 68.509 68.868 0.027 0.000 0.867 324 T HN 0.536 nan 8.240 nan 0.000 0.454 325 A N 1.425 124.253 122.820 0.012 0.000 1.877 325 A HA -0.002 4.318 4.320 0.000 0.000 0.216 325 A C 2.308 179.890 177.584 -0.003 0.000 1.186 325 A CA 1.212 53.248 52.037 -0.002 0.000 0.620 325 A CB -0.833 18.153 19.000 -0.022 0.000 0.822 325 A HN 0.472 nan 8.150 nan 0.000 0.443 326 L N -0.511 120.712 121.223 -0.000 0.000 2.017 326 L HA -0.156 4.184 4.340 0.000 0.000 0.208 326 L C 2.533 179.501 176.870 0.162 0.000 1.073 326 L CA 1.210 56.075 54.840 0.041 0.000 0.745 326 L CB -0.740 41.339 42.059 0.034 0.000 0.894 326 L HN 0.249 nan 8.230 nan 0.000 0.432 327 V N -0.196 119.782 119.914 0.107 0.000 2.343 327 V HA -0.253 3.867 4.120 0.000 0.000 0.247 327 V C 2.625 178.830 176.094 0.185 0.000 1.051 327 V CA 1.626 64.014 62.300 0.145 0.000 1.036 327 V CB -0.671 31.199 31.823 0.078 0.000 0.654 327 V HN 0.396 nan 8.190 nan 0.000 0.451 328 R N 0.139 120.712 120.500 0.122 0.000 2.081 328 R HA -0.138 4.202 4.340 0.000 0.000 0.235 328 R C 2.602 178.979 176.300 0.129 0.000 1.131 328 R CA 1.781 57.943 56.100 0.104 0.000 0.960 328 R CB -0.486 29.852 30.300 0.063 0.000 0.856 328 R HN 0.514 nan 8.270 nan 0.000 0.436 329 S N -0.145 115.643 115.700 0.147 0.000 2.356 329 S HA -0.212 4.258 4.470 0.000 0.000 0.223 329 S C 1.729 176.539 174.600 0.351 0.000 1.032 329 S CA 1.631 59.942 58.200 0.185 0.000 1.005 329 S CB -0.497 62.731 63.200 0.048 0.000 0.867 329 S HN 0.488 nan 8.310 nan 0.000 0.449 330 H N 1.631 120.916 119.070 0.359 0.000 2.289 330 H HA -0.071 4.485 4.556 0.000 0.000 0.296 330 H C 1.879 177.291 175.328 0.140 0.000 1.091 330 H CA 2.053 58.223 56.048 0.203 0.000 1.274 330 H CB -0.674 29.153 29.762 0.109 0.000 1.364 330 H HN 0.137 nan 8.280 nan 0.000 0.490 331 V N 0.942 120.889 119.914 0.055 0.000 2.392 331 V HA -0.241 3.879 4.120 0.000 0.000 0.249 331 V C 1.914 177.993 176.094 -0.025 0.000 1.059 331 V CA 2.168 64.456 62.300 -0.020 0.000 1.051 331 V CB -0.441 31.430 31.823 0.079 0.000 0.658 331 V HN 0.539 nan 8.190 nan 0.000 0.455 332 D N 0.270 120.689 120.400 0.032 0.000 2.224 332 D HA -0.077 4.563 4.640 0.000 0.000 0.205 332 D C 1.990 178.307 176.300 0.029 0.000 0.965 332 D CA 1.776 55.797 54.000 0.036 0.000 0.852 332 D CB -0.106 40.728 40.800 0.057 0.000 0.947 332 D HN 0.647 nan 8.370 nan 0.000 0.494 333 T N -2.392 112.181 114.554 0.030 0.000 3.214 333 T HA 0.209 4.559 4.350 0.000 0.000 0.264 333 T C 0.359 175.040 174.700 -0.031 0.000 1.012 333 T CA -0.437 61.687 62.100 0.039 0.000 0.901 333 T CB 0.154 69.098 68.868 0.127 0.000 1.070 333 T HN -0.281 nan 8.240 nan 0.000 0.561 334 T N 4.376 118.871 114.554 -0.099 0.000 2.791 334 T HA 0.498 4.849 4.350 0.000 0.000 0.288 334 T C -2.740 171.921 174.700 -0.064 0.000 0.999 334 T CA -1.200 60.822 62.100 -0.130 0.000 0.952 334 T CB 1.462 70.150 68.868 -0.299 0.000 0.938 334 T HN 0.074 nan 8.240 nan 0.000 0.444 335 P HA 0.083 nan 4.420 nan 0.000 0.264 335 P C -0.452 176.827 177.300 -0.034 0.000 1.183 335 P CA -0.268 62.817 63.100 -0.025 0.000 0.763 335 P CB 0.402 32.091 31.700 -0.018 0.000 0.807 336 D N 3.548 123.932 120.400 -0.026 0.000 2.210 336 D HA 0.142 4.782 4.640 0.000 0.000 0.249 336 D C -2.087 174.198 176.300 -0.024 0.000 1.078 336 D CA -2.061 51.926 54.000 -0.022 0.000 0.875 336 D CB 0.977 41.771 40.800 -0.010 0.000 1.175 336 D HN 0.081 nan 8.370 nan 0.000 0.440 337 P HA -0.236 nan 4.420 nan 0.000 0.219 337 P C 1.430 178.737 177.300 0.012 0.000 1.147 337 P CA 1.714 64.807 63.100 -0.011 0.000 0.821 337 P CB 0.130 31.823 31.700 -0.011 0.000 0.771 338 S N -3.279 112.426 115.700 0.008 0.000 2.478 338 S HA -0.039 4.431 4.470 0.000 0.000 0.222 338 S C 1.465 176.077 174.600 0.019 0.000 1.008 338 S CA 0.535 58.748 58.200 0.022 0.000 0.928 338 S CB -0.973 62.236 63.200 0.015 0.000 0.781 338 S HN 0.140 nan 8.310 nan 0.000 0.518 339 C N 2.337 121.633 119.300 -0.007 0.000 2.778 339 C HA 0.527 4.987 4.460 0.000 0.000 0.294 339 C C 0.605 175.551 174.990 -0.074 0.000 1.331 339 C CA -1.076 57.929 59.018 -0.020 0.000 1.741 339 C CB -1.797 25.936 27.740 -0.012 0.000 2.106 339 C HN 0.555 nan 8.230 nan 0.000 0.603 340 L N 1.660 122.798 121.223 -0.142 0.000 2.456 340 L HA 0.154 4.494 4.340 0.000 0.000 0.272 340 L C 0.166 176.747 176.870 -0.482 0.000 1.189 340 L CA 0.545 55.182 54.840 -0.338 0.000 0.846 340 L CB 0.278 42.031 42.059 -0.510 0.000 1.111 340 L HN 0.189 nan 8.230 nan 0.000 0.475 341 D N 1.169 121.339 120.400 -0.383 0.000 2.317 341 D HA 0.162 4.802 4.640 0.000 0.000 0.234 341 D C -0.126 175.990 176.300 -0.306 0.000 1.112 341 D CA -0.028 53.830 54.000 -0.236 0.000 0.840 341 D CB 0.623 41.397 40.800 -0.044 0.000 1.078 341 D HN 0.281 nan 8.370 nan 0.000 0.486 342 Y N 1.299 121.623 120.300 0.041 0.000 2.467 342 Y HA 0.046 4.596 4.550 0.000 0.000 0.250 342 Y C 2.353 178.307 175.900 0.090 0.000 1.155 342 Y CA -0.069 58.070 58.100 0.064 0.000 1.249 342 Y CB 0.354 38.806 38.460 -0.013 0.000 1.146 342 Y HN 0.433 nan 8.280 nan 0.000 0.524 343 S N -0.909 114.840 115.700 0.080 0.000 2.465 343 S HA -0.205 4.265 4.470 0.000 0.000 0.241 343 S C 1.223 175.767 174.600 -0.093 0.000 1.000 343 S CA 1.464 59.632 58.200 -0.055 0.000 0.964 343 S CB -0.407 62.661 63.200 -0.219 0.000 0.763 343 S HN 0.507 nan 8.310 nan 0.000 0.512 344 H N -1.417 117.771 119.070 0.196 0.000 2.654 344 H HA 0.183 4.739 4.556 0.000 0.000 0.264 344 H C 1.560 177.037 175.328 0.248 0.000 0.954 344 H CA 0.468 56.626 56.048 0.183 0.000 1.199 344 H CB -0.496 29.358 29.762 0.152 0.000 1.446 344 H HN 0.498 nan 8.280 nan 0.000 0.516 345 Y N 2.781 123.256 120.300 0.292 0.000 2.062 345 Y HA -0.236 4.314 4.550 0.000 0.000 0.276 345 Y C 0.553 176.656 175.900 0.339 0.000 1.189 345 Y CA 1.333 59.611 58.100 0.296 0.000 1.130 345 Y CB -0.154 38.460 38.460 0.256 0.000 0.959 345 Y HN 0.109 nan 8.280 nan 0.000 0.499 346 E N 1.914 122.237 120.200 0.204 0.000 2.324 346 E HA 0.016 4.366 4.350 0.000 0.000 0.271 346 E C -0.506 176.105 176.600 0.019 0.000 1.028 346 E CA -0.035 56.405 56.400 0.067 0.000 0.890 346 E CB 0.318 30.091 29.700 0.121 0.000 1.004 346 E HN 0.404 nan 8.360 nan 0.000 0.431 347 E N 2.416 122.561 120.200 -0.091 0.000 2.265 347 E HA 0.122 4.472 4.350 0.000 0.000 0.272 347 E C 0.232 176.812 176.600 -0.034 0.000 1.067 347 E CA -0.158 56.192 56.400 -0.083 0.000 0.900 347 E CB 0.590 30.176 29.700 -0.191 0.000 1.017 347 E HN 0.522 nan 8.360 nan 0.000 0.431 348 Q N 1.414 121.215 119.800 0.003 0.000 2.418 348 Q HA 0.689 5.029 4.340 0.000 0.000 0.276 348 Q C 0.002 176.006 176.000 0.007 0.000 1.081 348 Q CA -0.375 55.435 55.803 0.011 0.000 0.864 348 Q CB 0.991 29.748 28.738 0.033 0.000 1.384 348 Q HN 0.699 nan 8.270 nan 0.000 0.467 349 S N 0.375 116.080 115.700 0.008 0.000 2.465 349 S HA 0.727 5.197 4.470 0.000 0.000 0.279 349 S C 0.092 174.699 174.600 0.012 0.000 1.201 349 S CA -0.187 58.017 58.200 0.006 0.000 1.053 349 S CB -0.244 62.959 63.200 0.004 0.000 0.953 349 S HN 0.572 nan 8.310 nan 0.000 0.488 350 M N 2.092 121.698 119.600 0.010 0.000 2.619 350 M HA 0.409 4.889 4.480 0.000 0.000 0.297 350 M C 0.411 176.715 176.300 0.006 0.000 1.229 350 M CA -0.839 54.469 55.300 0.013 0.000 0.860 350 M CB 2.367 34.978 32.600 0.018 0.000 1.741 350 M HN 0.671 nan 8.290 nan 0.000 0.462 351 S N 0.146 115.850 115.700 0.006 0.000 2.600 351 S HA 0.325 4.795 4.470 0.000 0.000 0.265 351 S C 1.085 175.682 174.600 -0.005 0.000 1.325 351 S CA 0.105 58.306 58.200 0.001 0.000 1.002 351 S CB 0.860 64.061 63.200 0.002 0.000 0.921 351 S HN 0.813 nan 8.310 nan 0.000 0.554 352 E N 0.998 121.193 120.200 -0.008 0.000 2.110 352 E HA -0.032 4.318 4.350 0.000 0.000 0.193 352 E C 2.292 178.877 176.600 -0.025 0.000 0.988 352 E CA 1.760 58.151 56.400 -0.015 0.000 0.804 352 E CB -1.384 28.309 29.700 -0.011 0.000 0.745 352 E HN 0.977 nan 8.360 nan 0.000 0.458 353 A N 1.424 124.232 122.820 -0.019 0.000 1.877 353 A HA -0.190 4.130 4.320 0.000 0.000 0.216 353 A C 2.131 179.700 177.584 -0.024 0.000 1.186 353 A CA 1.770 53.794 52.037 -0.022 0.000 0.620 353 A CB -0.370 18.625 19.000 -0.008 0.000 0.822 353 A HN 0.433 nan 8.150 nan 0.000 0.443 354 D N -0.114 120.281 120.400 -0.009 0.000 2.182 354 D HA -0.112 4.528 4.640 0.000 0.000 0.201 354 D C 2.322 178.614 176.300 -0.013 0.000 0.986 354 D CA 1.994 55.994 54.000 0.000 0.000 0.847 354 D CB -0.239 40.570 40.800 0.015 0.000 0.942 354 D HN 0.575 nan 8.370 nan 0.000 0.467 355 K N 0.826 121.211 120.400 -0.025 0.000 2.026 355 K HA -0.105 4.215 4.320 0.000 0.000 0.208 355 K C 2.365 178.922 176.600 -0.071 0.000 1.048 355 K CA 1.434 57.701 56.287 -0.034 0.000 0.929 355 K CB -1.219 31.258 32.500 -0.039 0.000 0.713 355 K HN 0.127 nan 8.250 nan 0.000 0.439 356 V N 1.161 120.997 119.914 -0.129 0.000 2.343 356 V HA -0.282 3.838 4.120 0.000 0.000 0.247 356 V C 2.825 178.722 176.094 -0.328 0.000 1.051 356 V CA 2.162 64.292 62.300 -0.283 0.000 1.036 356 V CB -0.442 31.182 31.823 -0.332 0.000 0.654 356 V HN 0.705 nan 8.190 nan 0.000 0.451 357 Q N 0.579 120.296 119.800 -0.138 0.000 2.084 357 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 357 Q C 2.275 178.272 176.000 -0.004 0.000 0.978 357 Q CA 2.162 57.956 55.803 -0.014 0.000 0.844 357 Q CB -0.517 28.239 28.738 0.031 0.000 0.898 357 Q HN 0.725 nan 8.270 nan 0.000 0.426 358 Q N -1.415 118.371 119.800 -0.024 0.000 2.124 358 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 358 Q C 1.773 177.737 176.000 -0.059 0.000 0.977 358 Q CA 1.440 57.211 55.803 -0.053 0.000 0.850 358 Q CB -0.248 28.464 28.738 -0.043 0.000 0.901 358 Q HN 0.491 nan 8.270 nan 0.000 0.429 359 F N -0.159 119.673 119.950 -0.197 0.000 2.128 359 F HA -0.205 4.322 4.527 0.000 0.000 0.295 359 F C 1.507 177.229 175.800 -0.129 0.000 1.100 359 F CA 1.211 59.075 58.000 -0.228 0.000 1.260 359 F CB -0.416 38.403 39.000 -0.301 0.000 1.009 359 F HN 0.100 nan 8.300 nan 0.000 0.476 360 Y N 0.640 120.838 120.300 -0.169 0.000 2.145 360 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 360 Y C 2.727 178.470 175.900 -0.263 0.000 1.145 360 Y CA 1.621 59.572 58.100 -0.248 0.000 1.148 360 Y CB -1.534 36.885 38.460 -0.068 0.000 0.981 360 Y HN 0.210 nan 8.280 nan 0.000 0.507 361 Q N 0.467 120.269 119.800 0.003 0.000 2.061 361 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 361 Q C 2.248 178.176 176.000 -0.120 0.000 0.984 361 Q CA 1.695 57.472 55.803 -0.044 0.000 0.846 361 Q CB -0.876 27.845 28.738 -0.028 0.000 0.902 361 Q HN 0.452 nan 8.270 nan 0.000 0.421 362 L N -0.442 120.651 121.223 -0.215 0.000 2.042 362 L HA -0.111 4.229 4.340 0.000 0.000 0.210 362 L C 2.043 178.760 176.870 -0.254 0.000 1.076 362 L CA 1.652 56.338 54.840 -0.258 0.000 0.749 362 L CB -0.824 41.000 42.059 -0.391 0.000 0.893 362 L HN 0.429 nan 8.230 nan 0.000 0.432 363 L N -0.754 120.186 121.223 -0.472 0.000 2.072 363 L HA -0.131 4.209 4.340 0.000 0.000 0.205 363 L C 2.660 179.339 176.870 -0.319 0.000 1.079 363 L CA 2.352 56.806 54.840 -0.644 0.000 0.752 363 L CB -1.067 40.490 42.059 -0.836 0.000 0.906 363 L HN 0.642 nan 8.230 nan 0.000 0.436 364 T N -3.702 110.739 114.554 -0.188 0.000 2.770 364 T HA -0.138 4.212 4.350 0.000 0.000 0.263 364 T C 2.021 176.726 174.700 0.007 0.000 1.039 364 T CA 1.351 63.407 62.100 -0.072 0.000 1.142 364 T CB -0.957 67.880 68.868 -0.052 0.000 0.868 364 T HN 0.451 nan 8.240 nan 0.000 0.435 365 S N 1.821 117.529 115.700 0.012 0.000 2.382 365 S HA -0.091 4.379 4.470 0.000 0.000 0.228 365 S C 2.338 177.009 174.600 0.118 0.000 1.027 365 S CA 1.204 59.442 58.200 0.063 0.000 0.991 365 S CB -0.922 62.313 63.200 0.060 0.000 0.823 365 S HN 0.503 nan 8.310 nan 0.000 0.469 366 S N 1.377 117.171 115.700 0.158 0.000 2.368 366 S HA 0.023 4.493 4.470 0.000 0.000 0.224 366 S C 1.976 176.746 174.600 0.284 0.000 1.029 366 S CA 1.070 59.443 58.200 0.288 0.000 0.988 366 S CB -0.534 63.010 63.200 0.574 0.000 0.838 366 S HN 0.407 nan 8.310 nan 0.000 0.462 367 V N 2.599 122.649 119.914 0.226 0.000 2.407 367 V HA -0.185 3.935 4.120 0.000 0.000 0.248 367 V C 2.068 178.357 176.094 0.326 0.000 1.055 367 V CA 1.671 64.132 62.300 0.267 0.000 1.049 367 V CB -0.692 31.229 31.823 0.163 0.000 0.662 367 V HN 0.392 nan 8.190 nan 0.000 0.455 368 D N 0.118 120.643 120.400 0.208 0.000 2.104 368 D HA -0.149 4.491 4.640 0.000 0.000 0.194 368 D C 2.191 178.580 176.300 0.149 0.000 0.994 368 D CA 1.489 55.580 54.000 0.152 0.000 0.830 368 D CB -0.323 40.537 40.800 0.099 0.000 0.959 368 D HN 0.333 nan 8.370 nan 0.000 0.452 369 V N 1.363 121.374 119.914 0.160 0.000 2.407 369 V HA -0.212 3.908 4.120 0.000 0.000 0.248 369 V C 2.514 178.721 176.094 0.189 0.000 1.055 369 V CA 1.048 63.437 62.300 0.148 0.000 1.049 369 V CB -0.340 31.566 31.823 0.138 0.000 0.662 369 V HN 0.207 nan 8.190 nan 0.000 0.455 370 I N -0.074 120.649 120.570 0.256 0.000 2.361 370 I HA -0.226 3.944 4.170 0.000 0.000 0.251 370 I C 2.540 178.891 176.117 0.391 0.000 1.133 370 I CA 1.289 62.786 61.300 0.329 0.000 1.413 370 I CB -0.347 37.862 38.000 0.349 0.000 1.073 370 I HN 0.255 nan 8.210 nan 0.000 0.424 371 K N 1.418 121.976 120.400 0.264 0.000 2.063 371 K HA -0.218 4.102 4.320 0.000 0.000 0.208 371 K C 2.038 178.592 176.600 -0.075 0.000 1.048 371 K CA 1.687 57.876 56.287 -0.163 0.000 0.928 371 K CB -0.222 32.115 32.500 -0.270 0.000 0.713 371 K HN 0.344 nan 8.250 nan 0.000 0.442 372 Q N -1.078 118.745 119.800 0.038 0.000 2.124 372 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 372 Q C 1.998 178.021 176.000 0.038 0.000 0.977 372 Q CA 1.730 57.557 55.803 0.040 0.000 0.850 372 Q CB -0.300 28.482 28.738 0.074 0.000 0.901 372 Q HN 0.420 nan 8.270 nan 0.000 0.429 373 F N 1.049 120.981 119.950 -0.031 0.000 2.113 373 F HA -0.137 4.390 4.527 0.000 0.000 0.297 373 F C 2.170 177.878 175.800 -0.152 0.000 1.103 373 F CA 1.288 59.259 58.000 -0.049 0.000 1.248 373 F CB -0.297 38.704 39.000 0.002 0.000 0.999 373 F HN -0.003 nan 8.300 nan 0.000 0.475 374 A N 0.327 122.989 122.820 -0.263 0.000 1.940 374 A HA -0.224 4.096 4.320 0.000 0.000 0.219 374 A C 2.010 179.060 177.584 -0.891 0.000 1.176 374 A CA 1.905 53.547 52.037 -0.659 0.000 0.631 374 A CB -0.959 17.761 19.000 -0.468 0.000 0.814 374 A HN 0.619 nan 8.150 nan 0.000 0.446 375 E N -0.482 119.397 120.200 -0.534 0.000 2.478 375 E HA -0.087 4.263 4.350 0.000 0.000 0.198 375 E C 1.039 177.364 176.600 -0.459 0.000 1.046 375 E CA 0.689 56.785 56.400 -0.507 0.000 0.870 375 E CB -0.031 29.610 29.700 -0.098 0.000 0.818 375 E HN 0.584 nan 8.360 nan 0.000 0.527 376 K N 0.410 120.564 120.400 -0.411 0.000 2.373 376 K HA 0.210 4.530 4.320 0.000 0.000 0.202 376 K C 0.145 176.540 176.600 -0.342 0.000 1.025 376 K CA -0.102 56.012 56.287 -0.287 0.000 1.115 376 K CB 0.708 33.086 32.500 -0.204 0.000 0.858 376 K HN 0.044 nan 8.250 nan 0.000 0.525 377 I N 4.922 125.211 120.570 -0.468 0.000 2.363 377 I HA 0.071 4.241 4.170 0.000 0.000 0.292 377 I C -2.071 173.940 176.117 -0.176 0.000 1.075 377 I CA -2.165 58.916 61.300 -0.365 0.000 1.333 377 I CB 0.307 38.049 38.000 -0.430 0.000 1.415 377 I HN -0.169 nan 8.210 nan 0.000 0.502 378 P HA -0.014 nan 4.420 nan 0.000 0.260 378 P C 0.827 178.124 177.300 -0.005 0.000 1.185 378 P CA 0.767 63.847 63.100 -0.033 0.000 0.763 378 P CB 0.829 32.517 31.700 -0.019 0.000 0.776 379 G N 2.992 111.808 108.800 0.028 0.000 2.238 379 G HA2 -0.365 3.595 3.960 0.000 0.000 0.217 379 G HA3 -0.365 3.595 3.960 0.000 0.000 0.217 379 G C 0.732 175.664 174.900 0.053 0.000 0.996 379 G CA 0.208 45.332 45.100 0.040 0.000 0.632 379 G HN 0.488 nan 8.290 nan 0.000 0.503 380 Y N 1.049 121.271 120.300 -0.130 0.000 2.181 380 Y HA 0.209 4.759 4.550 0.000 0.000 0.288 380 Y C 2.275 178.113 175.900 -0.103 0.000 1.146 380 Y CA 2.192 60.181 58.100 -0.185 0.000 1.164 380 Y CB -0.322 37.914 38.460 -0.372 0.000 0.982 380 Y HN 0.219 nan 8.280 nan 0.000 0.515 381 F N 0.433 120.363 119.950 -0.033 0.000 2.699 381 F HA -0.063 4.464 4.527 0.000 0.000 0.298 381 F C 1.717 177.452 175.800 -0.108 0.000 1.154 381 F CA 0.750 58.680 58.000 -0.116 0.000 1.457 381 F CB -0.485 38.498 39.000 -0.027 0.000 1.106 381 F HN 0.107 nan 8.300 nan 0.000 0.585 382 D N -0.024 120.428 120.400 0.088 0.000 2.347 382 D HA 0.053 4.693 4.640 0.000 0.000 0.213 382 D C 0.877 177.174 176.300 -0.006 0.000 0.985 382 D CA 0.468 54.492 54.000 0.040 0.000 0.879 382 D CB 0.197 41.019 40.800 0.036 0.000 0.919 382 D HN 0.162 nan 8.370 nan 0.000 0.526 383 L N 0.809 121.999 121.223 -0.056 0.000 2.399 383 L HA 0.243 4.583 4.340 0.000 0.000 0.266 383 L C 0.588 177.411 176.870 -0.078 0.000 1.114 383 L CA -0.771 54.022 54.840 -0.079 0.000 0.804 383 L CB 1.103 43.078 42.059 -0.140 0.000 1.146 383 L HN -0.251 nan 8.230 nan 0.000 0.451 384 L N 3.043 124.234 121.223 -0.053 0.000 2.499 384 L HA 0.018 4.358 4.340 0.000 0.000 0.273 384 L C -1.347 175.491 176.870 -0.054 0.000 1.195 384 L CA -1.287 53.529 54.840 -0.040 0.000 0.882 384 L CB 0.233 42.279 42.059 -0.022 0.000 1.133 384 L HN 0.415 nan 8.230 nan 0.000 0.483 385 P HA -0.227 nan 4.420 nan 0.000 0.218 385 P C 0.995 178.285 177.300 -0.016 0.000 1.154 385 P CA 1.237 64.317 63.100 -0.033 0.000 0.872 385 P CB 0.267 31.956 31.700 -0.018 0.000 0.790 386 E N -0.665 119.531 120.200 -0.007 0.000 2.097 386 E HA -0.192 4.158 4.350 0.000 0.000 0.196 386 E C 1.702 178.312 176.600 0.016 0.000 1.000 386 E CA 1.473 57.880 56.400 0.010 0.000 0.804 386 E CB -1.069 28.637 29.700 0.009 0.000 0.740 386 E HN 0.341 nan 8.360 nan 0.000 0.454 387 D N -0.036 120.363 120.400 -0.002 0.000 2.162 387 D HA -0.073 4.567 4.640 0.000 0.000 0.203 387 D C 1.890 178.192 176.300 0.004 0.000 0.967 387 D CA 0.636 54.639 54.000 0.005 0.000 0.840 387 D CB -0.217 40.578 40.800 -0.009 0.000 0.972 387 D HN 0.237 nan 8.370 nan 0.000 0.482 388 Q N 0.522 120.279 119.800 -0.071 0.000 2.061 388 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 388 Q C 2.104 178.174 176.000 0.116 0.000 0.984 388 Q CA 1.333 57.051 55.803 -0.141 0.000 0.846 388 Q CB -0.061 28.486 28.738 -0.317 0.000 0.902 388 Q HN 0.395 nan 8.270 nan 0.000 0.421 389 E N 0.435 120.694 120.200 0.098 0.000 2.051 389 E HA -0.219 4.131 4.350 0.000 0.000 0.192 389 E C 2.028 178.735 176.600 0.178 0.000 0.991 389 E CA 0.787 57.280 56.400 0.156 0.000 0.799 389 E CB -0.022 29.738 29.700 0.099 0.000 0.748 389 E HN 0.202 nan 8.360 nan 0.000 0.449 390 L N 1.130 122.425 121.223 0.119 0.000 2.012 390 L HA -0.183 4.157 4.340 0.000 0.000 0.210 390 L C 2.245 179.183 176.870 0.114 0.000 1.073 390 L CA 1.587 56.487 54.840 0.101 0.000 0.748 390 L CB -0.505 41.596 42.059 0.070 0.000 0.891 390 L HN 0.228 nan 8.230 nan 0.000 0.431 391 L N -1.862 119.448 121.223 0.145 0.000 2.017 391 L HA -0.242 4.098 4.340 0.000 0.000 0.208 391 L C 2.476 179.452 176.870 0.178 0.000 1.073 391 L CA 1.647 56.579 54.840 0.154 0.000 0.745 391 L CB -0.779 41.408 42.059 0.213 0.000 0.894 391 L HN 0.288 nan 8.230 nan 0.000 0.432 392 F N 0.751 120.780 119.950 0.131 0.000 2.134 392 F HA -0.226 4.301 4.527 0.000 0.000 0.299 392 F C 2.679 178.522 175.800 0.071 0.000 1.097 392 F CA 1.571 59.635 58.000 0.107 0.000 1.264 392 F CB -0.207 38.879 39.000 0.143 0.000 1.001 392 F HN 0.053 nan 8.300 nan 0.000 0.479 393 Q N -0.639 119.229 119.800 0.113 0.000 2.124 393 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 393 Q C 2.255 178.205 176.000 -0.084 0.000 0.977 393 Q CA 1.747 57.552 55.803 0.003 0.000 0.850 393 Q CB -0.358 28.436 28.738 0.093 0.000 0.901 393 Q HN 0.311 nan 8.270 nan 0.000 0.429 394 S N 0.122 115.797 115.700 -0.042 0.000 2.481 394 S HA 0.016 4.486 4.470 0.000 0.000 0.231 394 S C 1.621 176.163 174.600 -0.097 0.000 0.996 394 S CA 0.808 58.976 58.200 -0.055 0.000 0.942 394 S CB 0.181 63.369 63.200 -0.019 0.000 0.768 394 S HN 0.427 nan 8.310 nan 0.000 0.520 395 A N 1.023 123.755 122.820 -0.147 0.000 2.324 395 A HA 0.238 4.558 4.320 0.000 0.000 0.220 395 A C 2.028 179.465 177.584 -0.245 0.000 1.209 395 A CA 0.706 52.649 52.037 -0.157 0.000 0.918 395 A CB -0.431 18.509 19.000 -0.100 0.000 0.959 395 A HN 0.472 nan 8.150 nan 0.000 0.507 396 S N 0.657 116.092 115.700 -0.442 0.000 2.368 396 S HA -0.255 4.215 4.470 0.000 0.000 0.226 396 S C 1.862 176.376 174.600 -0.143 0.000 1.044 396 S CA 1.770 59.678 58.200 -0.487 0.000 1.062 396 S CB -0.748 62.109 63.200 -0.572 0.000 0.931 396 S HN 0.498 nan 8.310 nan 0.000 0.440 397 L N 2.222 123.390 121.223 -0.091 0.000 2.017 397 L HA -0.037 4.303 4.340 0.000 0.000 0.208 397 L C 2.560 179.530 176.870 0.166 0.000 1.073 397 L CA 2.074 56.947 54.840 0.055 0.000 0.745 397 L CB -1.116 40.941 42.059 -0.004 0.000 0.894 397 L HN 0.437 nan 8.230 nan 0.000 0.432 398 E N -0.522 119.712 120.200 0.057 0.000 2.070 398 E HA -0.275 4.075 4.350 0.000 0.000 0.197 398 E C 2.282 178.924 176.600 0.069 0.000 1.004 398 E CA 1.725 58.156 56.400 0.052 0.000 0.805 398 E CB -0.419 29.270 29.700 -0.019 0.000 0.744 398 E HN 0.498 nan 8.360 nan 0.000 0.451 399 L N 0.157 121.401 121.223 0.036 0.000 2.042 399 L HA -0.197 4.143 4.340 0.000 0.000 0.210 399 L C 2.484 179.421 176.870 0.112 0.000 1.076 399 L CA 1.092 55.950 54.840 0.031 0.000 0.749 399 L CB -0.407 41.652 42.059 -0.000 0.000 0.893 399 L HN 0.136 nan 8.230 nan 0.000 0.432 400 F N 0.167 120.144 119.950 0.045 0.000 2.095 400 F HA -0.219 4.308 4.527 0.000 0.000 0.298 400 F C 2.237 178.122 175.800 0.142 0.000 1.104 400 F CA 1.690 59.757 58.000 0.112 0.000 1.232 400 F CB -0.288 38.789 39.000 0.128 0.000 0.987 400 F HN -0.252 nan 8.300 nan 0.000 0.475 401 V N 0.419 120.458 119.914 0.209 0.000 2.358 401 V HA -0.259 3.861 4.120 0.000 0.000 0.246 401 V C 2.334 178.451 176.094 0.037 0.000 1.047 401 V CA 1.658 64.006 62.300 0.081 0.000 1.035 401 V CB -0.854 31.076 31.823 0.177 0.000 0.658 401 V HN 0.449 nan 8.190 nan 0.000 0.452 402 L N 0.418 121.704 121.223 0.106 0.000 1.989 402 L HA -0.185 4.155 4.340 0.000 0.000 0.211 402 L C 2.564 179.599 176.870 0.274 0.000 1.071 402 L CA 2.061 57.042 54.840 0.234 0.000 0.749 402 L CB -0.707 41.451 42.059 0.165 0.000 0.890 402 L HN 0.152 nan 8.230 nan 0.000 0.431 403 R N -1.079 119.542 120.500 0.202 0.000 2.096 403 R HA -0.158 4.182 4.340 0.000 0.000 0.235 403 R C 2.157 178.464 176.300 0.012 0.000 1.127 403 R CA 1.536 57.774 56.100 0.231 0.000 0.968 403 R CB -0.664 29.720 30.300 0.140 0.000 0.861 403 R HN 0.382 nan 8.270 nan 0.000 0.440 404 L N 0.502 121.621 121.223 -0.172 0.000 2.046 404 L HA -0.104 4.237 4.340 0.000 0.000 0.208 404 L C 2.097 178.842 176.870 -0.208 0.000 1.077 404 L CA 2.118 56.763 54.840 -0.324 0.000 0.747 404 L CB -0.747 41.007 42.059 -0.509 0.000 0.896 404 L HN 0.142 nan 8.230 nan 0.000 0.432 405 A N -1.479 121.293 122.820 -0.080 0.000 1.873 405 A HA -0.255 4.065 4.320 0.000 0.000 0.215 405 A C 2.307 179.831 177.584 -0.101 0.000 1.186 405 A CA 1.647 53.661 52.037 -0.038 0.000 0.616 405 A CB -1.236 17.870 19.000 0.177 0.000 0.823 405 A HN 0.612 nan 8.150 nan 0.000 0.442 406 Y N 0.290 120.432 120.300 -0.265 0.000 2.128 406 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 406 Y C 2.508 178.274 175.900 -0.224 0.000 1.154 406 Y CA 2.217 60.031 58.100 -0.478 0.000 1.149 406 Y CB -0.330 37.507 38.460 -1.038 0.000 0.976 406 Y HN 0.272 nan 8.280 nan 0.000 0.505 407 R N 0.515 120.895 120.500 -0.199 0.000 2.189 407 R HA 0.109 4.449 4.340 0.000 0.000 0.218 407 R C 0.615 176.793 176.300 -0.204 0.000 1.074 407 R CA 0.466 56.427 56.100 -0.231 0.000 0.991 407 R CB -0.390 29.815 30.300 -0.158 0.000 0.883 407 R HN 0.295 nan 8.270 nan 0.000 0.457 408 A N 0.920 123.651 122.820 -0.149 0.000 2.462 408 A HA 0.455 4.775 4.320 0.000 0.000 0.243 408 A C -0.074 177.440 177.584 -0.116 0.000 1.076 408 A CA 0.161 52.114 52.037 -0.140 0.000 0.773 408 A CB 0.199 19.115 19.000 -0.141 0.000 1.010 408 A HN 0.526 nan 8.150 nan 0.000 0.493 409 R N 2.163 122.556 120.500 -0.179 0.000 2.514 409 R HA 0.626 4.966 4.340 0.000 0.000 0.301 409 R C 0.010 176.218 176.300 -0.153 0.000 0.962 409 R CA -0.369 55.587 56.100 -0.240 0.000 0.882 409 R CB 0.480 30.642 30.300 -0.230 0.000 1.143 409 R HN 1.214 nan 8.270 nan 0.000 0.452 410 I N 2.536 123.020 120.570 -0.145 0.000 2.821 410 I HA -0.022 4.148 4.170 0.000 0.000 0.294 410 I C -0.772 175.297 176.117 -0.079 0.000 1.210 410 I CA 1.092 62.341 61.300 -0.085 0.000 1.430 410 I CB 0.171 38.127 38.000 -0.073 0.000 1.356 410 I HN 0.893 nan 8.210 nan 0.000 0.563 411 D N 5.164 125.529 120.400 -0.059 0.000 5.864 411 D HA -0.220 4.420 4.640 0.000 0.000 0.244 411 D C -0.929 175.339 176.300 -0.053 0.000 1.511 411 D CA 1.179 55.150 54.000 -0.047 0.000 1.451 411 D CB -0.244 40.532 40.800 -0.040 0.000 0.732 411 D HN 0.777 nan 8.370 nan 0.000 0.394 412 D N -0.559 119.816 120.400 -0.042 0.000 2.738 412 D HA 0.139 4.779 4.640 0.000 0.000 0.229 412 D C 1.058 177.350 176.300 -0.013 0.000 1.200 412 D CA 0.177 54.153 54.000 -0.039 0.000 0.746 412 D CB 0.750 41.510 40.800 -0.066 0.000 1.597 412 D HN 0.110 nan 8.370 nan 0.000 0.471 413 T N 0.332 114.891 114.554 0.009 0.000 2.821 413 T HA -0.047 4.303 4.350 0.000 0.000 0.267 413 T C 1.130 175.871 174.700 0.068 0.000 1.046 413 T CA 1.059 63.191 62.100 0.053 0.000 1.139 413 T CB -0.238 68.678 68.868 0.080 0.000 0.871 413 T HN 0.518 nan 8.240 nan 0.000 0.454 414 K N 0.468 120.891 120.400 0.039 0.000 2.209 414 K HA 0.635 4.955 4.320 0.000 0.000 0.238 414 K C -1.191 175.406 176.600 -0.004 0.000 1.028 414 K CA -1.107 55.215 56.287 0.059 0.000 0.935 414 K CB 0.835 33.355 32.500 0.034 0.000 1.162 414 K HN 0.152 nan 8.250 nan 0.000 0.485 415 L N 1.249 122.469 121.223 -0.005 0.000 2.543 415 L HA 0.448 4.789 4.340 0.000 0.000 0.265 415 L C -1.587 175.137 176.870 -0.243 0.000 0.945 415 L CA -0.487 54.245 54.840 -0.179 0.000 0.869 415 L CB 1.869 43.806 42.059 -0.203 0.000 1.294 415 L HN 0.723 nan 8.230 nan 0.000 0.405 416 I N 4.520 124.867 120.570 -0.372 0.000 2.377 416 I HA 0.400 4.570 4.170 0.000 0.000 0.293 416 I C -0.829 174.980 176.117 -0.514 0.000 0.987 416 I CA -0.429 60.700 61.300 -0.285 0.000 1.185 416 I CB 1.218 39.120 38.000 -0.163 0.000 1.341 416 I HN 0.386 nan 8.210 nan 0.000 0.455 417 F N 3.962 123.908 119.950 -0.006 0.000 2.425 417 F HA 0.199 4.726 4.527 0.000 0.000 0.331 417 F C 1.463 177.268 175.800 0.008 0.000 1.085 417 F CA -0.861 57.139 58.000 0.000 0.000 1.028 417 F CB 1.031 40.099 39.000 0.114 0.000 1.177 417 F HN 0.582 nan 8.300 nan 0.000 0.487 418 C N -0.054 119.330 119.300 0.141 0.000 2.479 418 C HA -0.057 4.403 4.460 0.000 0.000 0.292 418 C C 1.505 176.578 174.990 0.139 0.000 1.497 418 C CA 0.342 59.420 59.018 0.101 0.000 1.714 418 C CB -2.084 25.704 27.740 0.080 0.000 1.610 418 C HN 0.852 nan 8.230 nan 0.000 0.589 419 N N 0.318 119.137 118.700 0.199 0.000 2.236 419 N HA 0.214 4.954 4.740 0.000 0.000 0.196 419 N C 1.306 176.889 175.510 0.122 0.000 1.114 419 N CA 0.825 53.971 53.050 0.160 0.000 0.859 419 N CB -0.029 38.565 38.487 0.177 0.000 0.982 419 N HN 0.785 nan 8.380 nan 0.000 0.493 420 G N -0.358 108.507 108.800 0.109 0.000 2.217 420 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 420 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 420 G C 0.060 174.985 174.900 0.042 0.000 0.990 420 G CA 0.445 45.570 45.100 0.041 0.000 0.627 420 G HN 0.452 nan 8.290 nan 0.000 0.522 421 T N 1.175 115.827 114.554 0.165 0.000 2.901 421 T HA 0.485 4.835 4.350 0.000 0.000 0.301 421 T C 0.256 175.124 174.700 0.279 0.000 1.012 421 T CA 0.274 62.507 62.100 0.222 0.000 1.135 421 T CB 2.168 71.189 68.868 0.255 0.000 0.936 421 T HN 0.552 nan 8.240 nan 0.000 0.539 422 V N 5.253 125.285 119.914 0.197 0.000 2.495 422 V HA 0.591 4.711 4.120 0.000 0.000 0.298 422 V C -0.195 176.153 176.094 0.424 0.000 1.031 422 V CA -0.730 61.706 62.300 0.225 0.000 0.871 422 V CB 1.375 33.222 31.823 0.041 0.000 0.988 422 V HN 0.696 nan 8.190 nan 0.000 0.432 423 L N 2.817 124.319 121.223 0.464 0.000 2.359 423 L HA 0.613 4.953 4.340 0.000 0.000 0.256 423 L C -0.700 176.407 176.870 0.396 0.000 1.026 423 L CA -1.069 54.065 54.840 0.491 0.000 0.828 423 L CB 2.385 44.712 42.059 0.447 0.000 1.406 423 L HN 0.607 nan 8.230 nan 0.000 0.413 424 H N 0.318 119.520 119.070 0.220 0.000 2.790 424 H HA 0.167 4.723 4.556 0.000 0.000 0.358 424 H C 0.609 176.011 175.328 0.123 0.000 1.103 424 H CA 0.188 56.316 56.048 0.133 0.000 1.426 424 H CB 0.889 30.626 29.762 -0.041 0.000 1.424 424 H HN 0.332 nan 8.280 nan 0.000 0.599 425 R N 0.811 121.430 120.500 0.198 0.000 2.189 425 R HA -0.116 4.224 4.340 0.000 0.000 0.223 425 R C 1.734 178.097 176.300 0.105 0.000 1.092 425 R CA 1.555 57.719 56.100 0.107 0.000 0.989 425 R CB -0.154 30.172 30.300 0.042 0.000 0.876 425 R HN 0.778 nan 8.270 nan 0.000 0.457 426 T N -1.816 112.812 114.554 0.123 0.000 2.951 426 T HA -0.112 4.238 4.350 0.000 0.000 0.268 426 T C 1.791 176.534 174.700 0.071 0.000 1.073 426 T CA 0.772 62.913 62.100 0.069 0.000 1.134 426 T CB 0.025 68.907 68.868 0.023 0.000 0.884 426 T HN 0.253 nan 8.240 nan 0.000 0.479 427 Q N -0.004 119.864 119.800 0.114 0.000 2.083 427 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 427 Q C 2.623 178.733 176.000 0.184 0.000 0.969 427 Q CA 1.534 57.408 55.803 0.118 0.000 0.838 427 Q CB -0.386 28.442 28.738 0.149 0.000 0.900 427 Q HN 0.616 nan 8.270 nan 0.000 0.436 428 C N 0.273 119.716 119.300 0.239 0.000 2.432 428 C HA -0.048 4.412 4.460 0.000 0.000 0.280 428 C C 2.460 177.629 174.990 0.298 0.000 1.353 428 C CA -0.015 59.214 59.018 0.352 0.000 1.766 428 C CB -0.870 26.983 27.740 0.188 0.000 1.924 428 C HN 0.451 nan 8.230 nan 0.000 0.509 429 L N 2.098 123.411 121.223 0.150 0.000 2.027 429 L HA -0.051 4.289 4.340 0.000 0.000 0.206 429 L C 2.933 179.871 176.870 0.112 0.000 1.074 429 L CA 2.542 57.448 54.840 0.111 0.000 0.745 429 L CB -0.807 41.287 42.059 0.059 0.000 0.898 429 L HN 0.299 nan 8.230 nan 0.000 0.433 430 R N -0.427 120.124 120.500 0.084 0.000 2.096 430 R HA -0.127 4.213 4.340 0.000 0.000 0.235 430 R C 2.379 178.682 176.300 0.005 0.000 1.127 430 R CA 1.972 58.092 56.100 0.033 0.000 0.968 430 R CB -2.057 28.255 30.300 0.020 0.000 0.861 430 R HN 0.785 nan 8.270 nan 0.000 0.440 431 S N -0.747 114.988 115.700 0.058 0.000 2.371 431 S HA 0.060 4.530 4.470 0.000 0.000 0.221 431 S C 1.972 176.412 174.600 -0.267 0.000 1.036 431 S CA 0.980 59.109 58.200 -0.119 0.000 0.965 431 S CB -0.327 62.871 63.200 -0.003 0.000 0.845 431 S HN 0.414 nan 8.310 nan 0.000 0.475 432 F N 3.046 122.953 119.950 -0.072 0.000 2.407 432 F HA 0.344 4.871 4.527 0.000 0.000 0.299 432 F C 1.967 177.843 175.800 0.127 0.000 1.097 432 F CA 0.439 58.508 58.000 0.115 0.000 1.422 432 F CB -0.906 38.252 39.000 0.264 0.000 1.067 432 F HN 0.595 nan 8.300 nan 0.000 0.539 433 G N 0.187 109.110 108.800 0.206 0.000 2.693 433 G HA2 -0.255 3.705 3.960 0.000 0.000 0.226 433 G HA3 -0.255 3.705 3.960 0.000 0.000 0.226 433 G C 0.500 175.510 174.900 0.184 0.000 1.354 433 G CA -0.210 44.956 45.100 0.111 0.000 0.873 433 G HN 0.113 nan 8.290 nan 0.000 0.562 434 E N -0.454 119.826 120.200 0.135 0.000 2.533 434 E HA -0.050 4.300 4.350 0.000 0.000 0.203 434 E C 1.720 178.459 176.600 0.231 0.000 1.101 434 E CA 1.101 57.584 56.400 0.138 0.000 0.894 434 E CB -0.096 29.659 29.700 0.091 0.000 0.843 434 E HN 0.517 nan 8.360 nan 0.000 0.552 435 W N 0.594 121.953 121.300 0.099 0.000 2.467 435 W HA -0.096 4.564 4.660 0.000 0.000 0.275 435 W C 1.702 178.306 176.519 0.141 0.000 1.239 435 W CA 0.412 57.839 57.345 0.138 0.000 1.266 435 W CB -0.375 29.208 29.460 0.204 0.000 1.112 435 W HN 0.110 nan 8.180 nan 0.000 0.576 436 L N 1.752 122.997 121.223 0.037 0.000 2.046 436 L HA -0.255 4.085 4.340 0.000 0.000 0.208 436 L C 2.125 178.903 176.870 -0.153 0.000 1.077 436 L CA 2.128 56.827 54.840 -0.236 0.000 0.747 436 L CB -1.101 40.844 42.059 -0.192 0.000 0.896 436 L HN -0.088 nan 8.230 nan 0.000 0.432 437 N N -0.025 118.656 118.700 -0.032 0.000 2.104 437 N HA -0.197 4.543 4.740 0.000 0.000 0.190 437 N C 1.433 176.946 175.510 0.005 0.000 1.024 437 N CA 1.752 54.797 53.050 -0.009 0.000 0.853 437 N CB -0.485 38.018 38.487 0.027 0.000 1.008 437 N HN 0.493 nan 8.380 nan 0.000 0.424 438 D N 0.599 121.023 120.400 0.040 0.000 2.224 438 D HA -0.004 4.636 4.640 0.000 0.000 0.205 438 D C 2.022 178.343 176.300 0.035 0.000 0.965 438 D CA 0.391 54.435 54.000 0.073 0.000 0.852 438 D CB 0.148 41.045 40.800 0.162 0.000 0.947 438 D HN 0.337 nan 8.370 nan 0.000 0.494 439 I N 0.701 121.216 120.570 -0.092 0.000 2.286 439 I HA -0.202 3.968 4.170 0.000 0.000 0.245 439 I C 2.353 178.455 176.117 -0.025 0.000 1.104 439 I CA 0.608 61.838 61.300 -0.117 0.000 1.397 439 I CB -0.123 37.654 38.000 -0.371 0.000 1.072 439 I HN -0.076 nan 8.210 nan 0.000 0.417 440 M N 0.271 119.827 119.600 -0.073 0.000 2.213 440 M HA -0.208 4.272 4.480 0.000 0.000 0.263 440 M C 2.182 178.479 176.300 -0.006 0.000 1.062 440 M CA 1.549 56.817 55.300 -0.054 0.000 1.105 440 M CB -1.219 31.341 32.600 -0.067 0.000 1.385 440 M HN 0.311 nan 8.290 nan 0.000 0.417 441 E N -0.323 119.892 120.200 0.026 0.000 2.047 441 E HA -0.225 4.125 4.350 0.000 0.000 0.191 441 E C 2.004 178.643 176.600 0.066 0.000 0.987 441 E CA 1.063 57.487 56.400 0.041 0.000 0.799 441 E CB -0.196 29.539 29.700 0.059 0.000 0.752 441 E HN 0.349 nan 8.360 nan 0.000 0.449 442 F N 1.349 121.270 119.950 -0.048 0.000 2.126 442 F HA -0.213 4.314 4.527 0.000 0.000 0.299 442 F C 2.606 178.352 175.800 -0.090 0.000 1.096 442 F CA 1.744 59.712 58.000 -0.053 0.000 1.255 442 F CB -0.740 38.234 39.000 -0.042 0.000 0.997 442 F HN 0.027 nan 8.300 nan 0.000 0.479 443 S N 0.342 116.002 115.700 -0.067 0.000 2.359 443 S HA -0.253 4.217 4.470 0.000 0.000 0.223 443 S C 2.292 176.749 174.600 -0.238 0.000 1.039 443 S CA 1.750 59.831 58.200 -0.198 0.000 1.042 443 S CB -0.367 62.790 63.200 -0.071 0.000 0.915 443 S HN 0.510 nan 8.310 nan 0.000 0.439 444 R N 0.515 120.961 120.500 -0.089 0.000 2.091 444 R HA -0.060 4.280 4.340 0.000 0.000 0.238 444 R C 2.825 179.056 176.300 -0.115 0.000 1.136 444 R CA 1.501 57.578 56.100 -0.038 0.000 0.959 444 R CB -0.858 29.430 30.300 -0.019 0.000 0.856 444 R HN 0.519 nan 8.270 nan 0.000 0.437 445 S N 0.984 116.577 115.700 -0.180 0.000 2.374 445 S HA -0.120 4.350 4.470 0.000 0.000 0.227 445 S C 1.957 176.374 174.600 -0.305 0.000 1.037 445 S CA 1.121 59.193 58.200 -0.213 0.000 1.024 445 S CB -0.132 62.933 63.200 -0.225 0.000 0.861 445 S HN 0.236 nan 8.310 nan 0.000 0.456 446 L N 0.371 121.297 121.223 -0.496 0.000 2.056 446 L HA -0.062 4.278 4.340 0.000 0.000 0.207 446 L C 2.568 179.240 176.870 -0.330 0.000 1.078 446 L CA 1.354 55.900 54.840 -0.491 0.000 0.749 446 L CB -0.768 40.903 42.059 -0.647 0.000 0.901 446 L HN 0.408 nan 8.230 nan 0.000 0.433 447 H N -0.185 118.793 119.070 -0.153 0.000 2.495 447 H HA -0.019 4.537 4.556 0.000 0.000 0.287 447 H C 1.840 177.125 175.328 -0.072 0.000 1.033 447 H CA 0.721 56.699 56.048 -0.117 0.000 1.307 447 H CB -0.124 29.548 29.762 -0.151 0.000 1.401 447 H HN 0.380 nan 8.280 nan 0.000 0.555 448 N N 0.591 119.301 118.700 0.016 0.000 2.300 448 N HA -0.086 4.654 4.740 0.000 0.000 0.179 448 N C 1.963 177.487 175.510 0.023 0.000 1.016 448 N CA 0.224 53.281 53.050 0.012 0.000 0.876 448 N CB -0.107 38.373 38.487 -0.013 0.000 0.979 448 N HN 0.224 nan 8.380 nan 0.000 0.432 449 L N 1.697 122.916 121.223 -0.005 0.000 2.395 449 L HA 0.073 4.413 4.340 0.000 0.000 0.218 449 L C -0.474 176.487 176.870 0.151 0.000 1.130 449 L CA 0.770 55.620 54.840 0.017 0.000 0.826 449 L CB -0.494 41.497 42.059 -0.113 0.000 0.941 449 L HN 0.118 nan 8.230 nan 0.000 0.451 450 E N 0.934 121.207 120.200 0.123 0.000 5.927 450 E HA -0.227 4.123 4.350 0.000 0.000 0.230 450 E C -0.654 176.104 176.600 0.264 0.000 1.566 450 E CA 0.644 57.147 56.400 0.172 0.000 1.286 450 E CB -1.221 28.568 29.700 0.149 0.000 0.975 450 E HN 0.383 nan 8.360 nan 0.000 0.314 451 I N 2.851 123.571 120.570 0.249 0.000 2.389 451 I HA 0.167 4.337 4.170 0.000 0.000 0.288 451 I C 0.577 176.870 176.117 0.294 0.000 0.999 451 I CA -1.108 60.369 61.300 0.295 0.000 1.129 451 I CB 1.155 39.287 38.000 0.220 0.000 1.288 451 I HN 0.354 nan 8.210 nan 0.000 0.444 452 D N 5.134 125.687 120.400 0.255 0.000 2.371 452 D HA 0.041 4.681 4.640 0.000 0.000 0.242 452 D C 1.131 177.546 176.300 0.192 0.000 1.218 452 D CA -0.386 53.743 54.000 0.215 0.000 0.945 452 D CB 1.386 42.309 40.800 0.205 0.000 1.137 452 D HN 0.573 nan 8.370 nan 0.000 0.464 453 I N -0.140 120.534 120.570 0.174 0.000 2.286 453 I HA -0.302 3.868 4.170 0.000 0.000 0.248 453 I C 1.624 177.743 176.117 0.003 0.000 1.115 453 I CA 1.152 62.529 61.300 0.129 0.000 1.392 453 I CB -0.020 38.091 38.000 0.185 0.000 1.065 453 I HN 0.358 nan 8.210 nan 0.000 0.418 454 S N 1.010 116.681 115.700 -0.048 0.000 2.356 454 S HA -0.151 4.320 4.470 0.000 0.000 0.223 454 S C 2.151 176.632 174.600 -0.199 0.000 1.032 454 S CA 1.343 59.417 58.200 -0.209 0.000 1.005 454 S CB -0.452 62.409 63.200 -0.564 0.000 0.867 454 S HN 0.669 nan 8.310 nan 0.000 0.449 455 A N 0.918 123.677 122.820 -0.102 0.000 1.898 455 A HA -0.027 4.293 4.320 0.000 0.000 0.216 455 A C 1.909 179.462 177.584 -0.051 0.000 1.181 455 A CA 1.282 53.332 52.037 0.022 0.000 0.620 455 A CB -0.837 18.293 19.000 0.217 0.000 0.819 455 A HN 0.474 nan 8.150 nan 0.000 0.442 456 F N 1.176 120.970 119.950 -0.261 0.000 2.171 456 F HA -0.067 4.460 4.527 0.000 0.000 0.300 456 F C 2.447 177.973 175.800 -0.456 0.000 1.090 456 F CA 0.886 58.590 58.000 -0.494 0.000 1.293 456 F CB -0.488 37.913 39.000 -0.999 0.000 1.013 456 F HN 0.247 nan 8.300 nan 0.000 0.486 457 A N -0.567 121.975 122.820 -0.462 0.000 1.877 457 A HA -0.213 4.107 4.320 0.000 0.000 0.216 457 A C 2.402 179.865 177.584 -0.202 0.000 1.186 457 A CA 1.797 53.618 52.037 -0.360 0.000 0.620 457 A CB -1.650 17.295 19.000 -0.091 0.000 0.822 457 A HN 0.538 nan 8.150 nan 0.000 0.443 458 C N -0.764 118.447 119.300 -0.149 0.000 2.429 458 C HA -0.053 4.407 4.460 0.000 0.000 0.277 458 C C 2.647 177.563 174.990 -0.124 0.000 1.262 458 C CA 0.961 59.934 59.018 -0.074 0.000 1.733 458 C CB -1.541 26.188 27.740 -0.019 0.000 2.010 458 C HN 0.626 nan 8.230 nan 0.000 0.483 459 L N -0.068 121.018 121.223 -0.229 0.000 2.012 459 L HA -0.226 4.114 4.340 0.000 0.000 0.210 459 L C 2.719 179.403 176.870 -0.309 0.000 1.073 459 L CA 1.562 56.247 54.840 -0.258 0.000 0.748 459 L CB -0.776 41.103 42.059 -0.299 0.000 0.891 459 L HN 0.433 nan 8.230 nan 0.000 0.431 460 C N -0.402 118.583 119.300 -0.525 0.000 2.429 460 C HA -0.162 4.298 4.460 0.000 0.000 0.277 460 C C 3.141 178.092 174.990 -0.065 0.000 1.262 460 C CA 0.655 59.409 59.018 -0.439 0.000 1.733 460 C CB -1.099 26.147 27.740 -0.824 0.000 2.010 460 C HN 0.631 nan 8.230 nan 0.000 0.483 461 A N 0.300 123.154 122.820 0.057 0.000 1.908 461 A HA -0.120 4.200 4.320 0.000 0.000 0.218 461 A C 2.044 179.635 177.584 0.012 0.000 1.181 461 A CA 1.499 53.592 52.037 0.093 0.000 0.627 461 A CB -0.596 18.431 19.000 0.044 0.000 0.818 461 A HN 0.643 nan 8.150 nan 0.000 0.445 462 L N -0.787 120.420 121.223 -0.027 0.000 2.376 462 L HA -0.086 4.254 4.340 0.000 0.000 0.219 462 L C 2.496 179.347 176.870 -0.032 0.000 1.133 462 L CA 1.220 56.043 54.840 -0.028 0.000 0.816 462 L CB -0.561 41.471 42.059 -0.045 0.000 0.933 462 L HN 0.318 nan 8.230 nan 0.000 0.449 463 T N 0.105 114.633 114.554 -0.044 0.000 2.821 463 T HA -0.142 4.208 4.350 0.000 0.000 0.267 463 T C 1.754 176.443 174.700 -0.018 0.000 1.046 463 T CA 1.146 63.221 62.100 -0.042 0.000 1.139 463 T CB -0.035 68.798 68.868 -0.059 0.000 0.871 463 T HN 0.124 nan 8.240 nan 0.000 0.454 464 L N 0.777 122.005 121.223 0.008 0.000 2.034 464 L HA 0.237 4.577 4.340 0.000 0.000 0.203 464 L C 0.445 177.349 176.870 0.056 0.000 1.074 464 L CA 1.308 56.171 54.840 0.038 0.000 0.748 464 L CB -0.208 41.882 42.059 0.051 0.000 0.905 464 L HN 0.093 nan 8.230 nan 0.000 0.439 465 I N 1.476 122.074 120.570 0.047 0.000 2.311 465 I HA 0.237 4.407 4.170 0.000 0.000 0.297 465 I C 0.189 176.323 176.117 0.028 0.000 1.131 465 I CA 0.458 61.792 61.300 0.057 0.000 1.289 465 I CB -1.451 36.580 38.000 0.052 0.000 1.446 465 I HN 0.258 nan 8.210 nan 0.000 0.524 466 T N 3.398 117.966 114.554 0.023 0.000 2.827 466 T HA 0.439 4.789 4.350 0.000 0.000 0.328 466 T C -0.358 174.336 174.700 -0.011 0.000 1.598 466 T CA -0.349 61.750 62.100 -0.001 0.000 1.043 466 T CB 1.289 70.147 68.868 -0.017 0.000 1.447 466 T HN 0.676 nan 8.240 nan 0.000 0.491 467 E N 2.722 122.907 120.200 -0.025 0.000 2.452 467 E HA 0.514 4.864 4.350 0.000 0.000 0.261 467 E C -0.120 176.430 176.600 -0.084 0.000 0.987 467 E CA 0.149 56.525 56.400 -0.041 0.000 0.926 467 E CB 0.186 29.861 29.700 -0.043 0.000 0.934 467 E HN 0.606 nan 8.360 nan 0.000 0.452 468 R N 0.850 121.298 120.500 -0.087 0.000 2.680 468 R HA 0.289 4.629 4.340 0.000 0.000 0.269 468 R C -0.958 175.284 176.300 -0.096 0.000 1.026 468 R CA -0.910 55.105 56.100 -0.143 0.000 0.889 468 R CB 1.095 31.359 30.300 -0.061 0.000 1.241 468 R HN 0.809 nan 8.270 nan 0.000 0.463 469 H N -0.076 118.999 119.070 0.008 0.000 2.975 469 H HA 0.240 4.796 4.556 0.000 0.000 0.303 469 H C 1.301 176.637 175.328 0.012 0.000 1.023 469 H CA 1.607 57.660 56.048 0.009 0.000 1.473 469 H CB 0.521 30.287 29.762 0.006 0.000 1.498 469 H HN 0.971 nan 8.280 nan 0.000 0.549 470 G N 2.712 111.593 108.800 0.134 0.000 2.253 470 G HA2 -0.236 3.724 3.960 0.000 0.000 0.209 470 G HA3 -0.236 3.724 3.960 0.000 0.000 0.209 470 G C 0.252 175.184 174.900 0.054 0.000 0.997 470 G CA -0.565 44.583 45.100 0.080 0.000 0.640 470 G HN 0.533 nan 8.290 nan 0.000 0.496 471 L N 0.795 122.046 121.223 0.047 0.000 2.615 471 L HA 0.126 4.466 4.340 0.000 0.000 0.284 471 L C 2.096 178.982 176.870 0.027 0.000 1.237 471 L CA 0.115 54.975 54.840 0.033 0.000 0.905 471 L CB 0.510 42.584 42.059 0.026 0.000 1.149 471 L HN 0.261 nan 8.230 nan 0.000 0.499 472 R N 2.823 123.335 120.500 0.020 0.000 2.073 472 R HA -0.089 4.251 4.340 0.000 0.000 0.229 472 R C 0.310 176.618 176.300 0.013 0.000 1.120 472 R CA 1.564 57.673 56.100 0.015 0.000 0.967 472 R CB 0.120 30.426 30.300 0.010 0.000 0.862 472 R HN 0.752 nan 8.270 nan 0.000 0.436 473 E N 0.129 120.335 120.200 0.011 0.000 3.108 473 E HA 0.226 4.576 4.350 0.000 0.000 0.228 473 E C -2.231 174.376 176.600 0.012 0.000 1.176 473 E CA -1.785 54.621 56.400 0.010 0.000 0.881 473 E CB 1.532 31.235 29.700 0.005 0.000 1.354 473 E HN 0.139 nan 8.360 nan 0.000 0.400 474 P HA -0.214 nan 4.420 nan 0.000 0.218 474 P C 0.828 178.136 177.300 0.014 0.000 1.146 474 P CA 1.026 64.135 63.100 0.016 0.000 0.813 474 P CB 0.297 32.008 31.700 0.018 0.000 0.778 475 K N 0.152 120.560 120.400 0.014 0.000 2.148 475 K HA -0.095 4.225 4.320 0.000 0.000 0.204 475 K C 2.347 178.955 176.600 0.014 0.000 1.050 475 K CA 1.033 57.328 56.287 0.013 0.000 0.942 475 K CB -0.161 32.346 32.500 0.012 0.000 0.724 475 K HN 0.122 nan 8.250 nan 0.000 0.446 476 K N 0.916 121.323 120.400 0.012 0.000 2.155 476 K HA -0.049 4.271 4.320 0.000 0.000 0.203 476 K C 1.894 178.503 176.600 0.016 0.000 1.052 476 K CA 0.517 56.811 56.287 0.012 0.000 0.948 476 K CB 0.256 32.760 32.500 0.007 0.000 0.728 476 K HN -0.104 nan 8.250 nan 0.000 0.448 477 V N 1.501 121.425 119.914 0.017 0.000 2.427 477 V HA -0.216 3.904 4.120 0.000 0.000 0.248 477 V C 2.251 178.360 176.094 0.025 0.000 1.051 477 V CA 1.934 64.249 62.300 0.025 0.000 1.048 477 V CB -0.345 31.494 31.823 0.026 0.000 0.666 477 V HN 0.454 nan 8.190 nan 0.000 0.456 478 E N 0.052 120.264 120.200 0.020 0.000 2.058 478 E HA -0.306 4.044 4.350 0.000 0.000 0.194 478 E C 2.236 178.850 176.600 0.023 0.000 0.997 478 E CA 1.788 58.200 56.400 0.020 0.000 0.801 478 E CB -0.097 29.614 29.700 0.017 0.000 0.746 478 E HN 0.704 nan 8.360 nan 0.000 0.450 479 Q N 0.002 119.815 119.800 0.022 0.000 2.084 479 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 479 Q C 2.305 178.320 176.000 0.026 0.000 0.978 479 Q CA 1.243 57.060 55.803 0.023 0.000 0.844 479 Q CB -0.134 28.616 28.738 0.020 0.000 0.898 479 Q HN 0.267 nan 8.270 nan 0.000 0.426 480 L N 0.851 122.091 121.223 0.027 0.000 2.156 480 L HA -0.172 4.168 4.340 0.000 0.000 0.208 480 L C 2.333 179.222 176.870 0.031 0.000 1.095 480 L CA 1.720 56.578 54.840 0.030 0.000 0.770 480 L CB -0.491 41.590 42.059 0.037 0.000 0.914 480 L HN 0.215 nan 8.230 nan 0.000 0.439 481 Q N -1.324 118.495 119.800 0.032 0.000 2.016 481 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 481 Q C 2.092 178.116 176.000 0.040 0.000 0.978 481 Q CA 1.759 57.581 55.803 0.032 0.000 0.833 481 Q CB -0.115 28.639 28.738 0.026 0.000 0.895 481 Q HN 0.377 nan 8.270 nan 0.000 0.427 482 M N 0.797 120.421 119.600 0.040 0.000 2.144 482 M HA -0.180 4.300 4.480 0.000 0.000 0.260 482 M C 1.912 178.243 176.300 0.051 0.000 1.067 482 M CA 1.651 56.980 55.300 0.048 0.000 1.095 482 M CB -0.745 31.878 32.600 0.039 0.000 1.365 482 M HN 0.220 nan 8.290 nan 0.000 0.406 483 K N 0.062 120.486 120.400 0.041 0.000 2.026 483 K HA -0.093 4.227 4.320 0.000 0.000 0.208 483 K C 2.009 178.637 176.600 0.047 0.000 1.048 483 K CA 1.260 57.571 56.287 0.040 0.000 0.929 483 K CB -0.274 32.244 32.500 0.030 0.000 0.713 483 K HN 0.296 nan 8.250 nan 0.000 0.439 484 I N 1.220 121.817 120.570 0.044 0.000 2.179 484 I HA -0.295 3.875 4.170 0.000 0.000 0.242 484 I C 2.332 178.499 176.117 0.083 0.000 1.088 484 I CA 1.270 62.599 61.300 0.047 0.000 1.357 484 I CB -0.304 37.714 38.000 0.029 0.000 1.051 484 I HN 0.138 nan 8.210 nan 0.000 0.409 485 I N 0.796 121.426 120.570 0.100 0.000 2.264 485 I HA -0.251 3.919 4.170 0.000 0.000 0.248 485 I C 2.631 178.855 176.117 0.178 0.000 1.111 485 I CA 1.602 63.011 61.300 0.180 0.000 1.382 485 I CB -0.888 37.221 38.000 0.182 0.000 1.060 485 I HN 0.319 nan 8.210 nan 0.000 0.418 486 G N -0.009 108.852 108.800 0.100 0.000 2.421 486 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 486 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 486 G C 1.752 176.691 174.900 0.065 0.000 1.171 486 G CA 0.941 46.077 45.100 0.059 0.000 0.775 486 G HN 0.360 nan 8.290 nan 0.000 0.543 487 S N 0.259 116.008 115.700 0.081 0.000 2.382 487 S HA -0.089 4.381 4.470 0.000 0.000 0.228 487 S C 2.151 176.834 174.600 0.138 0.000 1.027 487 S CA 1.082 59.338 58.200 0.094 0.000 0.991 487 S CB -0.264 62.978 63.200 0.070 0.000 0.823 487 S HN 0.253 nan 8.310 nan 0.000 0.469 488 L N 2.283 123.606 121.223 0.165 0.000 2.046 488 L HA 0.016 4.356 4.340 0.000 0.000 0.208 488 L C 2.247 179.281 176.870 0.273 0.000 1.077 488 L CA 1.765 56.758 54.840 0.255 0.000 0.747 488 L CB -0.760 41.478 42.059 0.299 0.000 0.896 488 L HN 0.120 nan 8.230 nan 0.000 0.432 489 R N -0.014 120.557 120.500 0.118 0.000 2.083 489 R HA -0.178 4.162 4.340 0.000 0.000 0.237 489 R C 1.908 178.098 176.300 -0.183 0.000 1.137 489 R CA 2.152 58.054 56.100 -0.329 0.000 0.951 489 R CB -0.650 29.397 30.300 -0.422 0.000 0.851 489 R HN 0.453 nan 8.270 nan 0.000 0.434 490 D N -1.097 119.286 120.400 -0.028 0.000 2.178 490 D HA -0.156 4.484 4.640 0.000 0.000 0.202 490 D C 1.686 178.070 176.300 0.139 0.000 0.974 490 D CA 1.375 55.406 54.000 0.050 0.000 0.841 490 D CB -0.341 40.546 40.800 0.145 0.000 0.953 490 D HN 0.476 nan 8.370 nan 0.000 0.478 491 H N 0.674 119.792 119.070 0.080 0.000 2.357 491 H HA -0.031 4.525 4.556 0.000 0.000 0.301 491 H C 1.934 177.299 175.328 0.062 0.000 1.082 491 H CA 1.264 57.375 56.048 0.104 0.000 1.342 491 H CB -0.144 29.678 29.762 0.100 0.000 1.389 491 H HN -0.132 nan 8.280 nan 0.000 0.511 492 V N -0.038 119.885 119.914 0.015 0.000 2.343 492 V HA -0.254 3.866 4.120 0.000 0.000 0.247 492 V C 2.385 178.355 176.094 -0.207 0.000 1.051 492 V CA 2.191 64.460 62.300 -0.052 0.000 1.036 492 V CB -0.868 31.067 31.823 0.186 0.000 0.654 492 V HN 0.541 nan 8.190 nan 0.000 0.451 493 T N -0.805 113.561 114.554 -0.314 0.000 2.778 493 T HA -0.213 4.137 4.350 0.000 0.000 0.269 493 T C 1.236 175.541 174.700 -0.659 0.000 1.050 493 T CA 1.878 63.646 62.100 -0.553 0.000 1.137 493 T CB -0.327 68.043 68.868 -0.829 0.000 0.860 493 T HN 0.658 nan 8.240 nan 0.000 0.468 494 Y N 0.026 120.240 120.300 -0.144 0.000 2.584 494 Y HA 0.352 4.902 4.550 0.000 0.000 0.254 494 Y C 0.874 176.664 175.900 -0.183 0.000 1.177 494 Y CA -0.827 57.191 58.100 -0.138 0.000 1.216 494 Y CB 0.374 38.772 38.460 -0.104 0.000 1.172 494 Y HN 0.016 nan 8.280 nan 0.000 0.529 495 N N 1.548 120.148 118.700 -0.167 0.000 2.500 495 N HA 0.206 4.946 4.740 0.000 0.000 0.236 495 N C 0.928 176.342 175.510 -0.161 0.000 1.022 495 N CA 0.374 53.298 53.050 -0.210 0.000 0.935 495 N CB 1.358 39.630 38.487 -0.358 0.000 1.147 495 N HN 0.337 nan 8.380 nan 0.000 0.512 496 A N 3.805 126.566 122.820 -0.098 0.000 1.903 496 A HA -0.274 4.046 4.320 0.000 0.000 0.219 496 A C 2.066 179.587 177.584 -0.105 0.000 1.191 496 A CA 2.599 54.587 52.037 -0.083 0.000 0.638 496 A CB -1.033 17.938 19.000 -0.049 0.000 0.823 496 A HN 0.759 nan 8.150 nan 0.000 0.451 497 E N -0.588 119.547 120.200 -0.109 0.000 2.085 497 E HA -0.042 4.309 4.350 0.000 0.000 0.194 497 E C 2.312 178.798 176.600 -0.191 0.000 0.994 497 E CA 2.351 58.683 56.400 -0.113 0.000 0.801 497 E CB -1.179 28.470 29.700 -0.085 0.000 0.743 497 E HN 1.122 nan 8.360 nan 0.000 0.453 498 A N 0.103 122.729 122.820 -0.323 0.000 1.929 498 A HA -0.147 4.173 4.320 0.000 0.000 0.216 498 A C 2.243 179.617 177.584 -0.349 0.000 1.176 498 A CA 1.533 53.195 52.037 -0.625 0.000 0.628 498 A CB -0.094 18.364 19.000 -0.904 0.000 0.816 498 A HN 0.403 nan 8.150 nan 0.000 0.444 499 Q N 0.073 119.744 119.800 -0.216 0.000 2.437 499 Q HA -0.070 4.270 4.340 0.000 0.000 0.210 499 Q C 1.323 177.273 176.000 -0.083 0.000 0.972 499 Q CA 0.943 56.671 55.803 -0.125 0.000 0.903 499 Q CB -0.249 28.421 28.738 -0.114 0.000 0.967 499 Q HN 0.668 nan 8.270 nan 0.000 0.486 500 K N 0.493 120.842 120.400 -0.085 0.000 2.486 500 K HA 0.018 4.338 4.320 0.000 0.000 0.194 500 K C 0.139 176.729 176.600 -0.016 0.000 1.033 500 K CA 0.489 56.747 56.287 -0.047 0.000 1.004 500 K CB 0.327 32.801 32.500 -0.043 0.000 0.798 500 K HN 0.034 nan 8.250 nan 0.000 0.495 501 K N 0.685 121.087 120.400 0.005 0.000 2.324 501 K HA 0.221 4.541 4.320 0.000 0.000 0.253 501 K C -0.301 176.343 176.600 0.074 0.000 0.932 501 K CA -0.393 55.938 56.287 0.074 0.000 0.799 501 K CB 1.753 34.365 32.500 0.187 0.000 1.154 501 K HN -0.091 nan 8.250 nan 0.000 0.425 502 Q N 1.779 121.601 119.800 0.036 0.000 2.364 502 Q HA 0.040 4.380 4.340 0.000 0.000 0.267 502 Q C 0.246 176.273 176.000 0.044 0.000 0.999 502 Q CA 0.210 55.976 55.803 -0.061 0.000 0.886 502 Q CB -0.420 28.267 28.738 -0.085 0.000 1.243 502 Q HN 0.832 nan 8.270 nan 0.000 0.415 503 H N -0.232 118.899 119.070 0.102 0.000 2.731 503 H HA -0.253 4.303 4.556 0.000 0.000 0.305 503 H C 0.730 176.144 175.328 0.143 0.000 1.132 503 H CA 1.381 57.496 56.048 0.112 0.000 1.148 503 H CB -1.885 27.914 29.762 0.063 0.000 1.379 503 H HN 0.975 nan 8.280 nan 0.000 0.398 504 Y N -0.072 120.307 120.300 0.130 0.000 2.193 504 Y HA -0.291 4.259 4.550 0.000 0.000 0.285 504 Y C 2.352 178.342 175.900 0.151 0.000 1.166 504 Y CA 2.200 60.368 58.100 0.113 0.000 1.181 504 Y CB -0.470 38.039 38.460 0.083 0.000 0.976 504 Y HN 0.264 nan 8.280 nan 0.000 0.520 505 F N 0.292 120.360 119.950 0.197 0.000 2.113 505 F HA -0.127 4.400 4.527 0.000 0.000 0.297 505 F C 2.638 178.449 175.800 0.019 0.000 1.103 505 F CA 1.936 60.003 58.000 0.112 0.000 1.248 505 F CB -1.053 38.013 39.000 0.110 0.000 0.999 505 F HN 0.143 nan 8.300 nan 0.000 0.475 506 S N 0.286 116.018 115.700 0.054 0.000 2.368 506 S HA -0.186 4.284 4.470 0.000 0.000 0.225 506 S C 2.115 176.623 174.600 -0.154 0.000 1.030 506 S CA 1.413 59.565 58.200 -0.081 0.000 0.999 506 S CB -0.643 62.572 63.200 0.025 0.000 0.844 506 S HN 0.409 nan 8.310 nan 0.000 0.459 507 R N -0.336 120.089 120.500 -0.125 0.000 2.189 507 R HA 0.091 4.431 4.340 0.000 0.000 0.223 507 R C 2.011 178.158 176.300 -0.256 0.000 1.092 507 R CA 0.892 56.891 56.100 -0.167 0.000 0.989 507 R CB -0.313 29.898 30.300 -0.149 0.000 0.876 507 R HN 0.477 nan 8.270 nan 0.000 0.457 508 L N 0.483 121.494 121.223 -0.354 0.000 2.068 508 L HA -0.035 4.305 4.340 0.000 0.000 0.204 508 L C 1.741 178.447 176.870 -0.272 0.000 1.076 508 L CA 1.572 56.205 54.840 -0.345 0.000 0.753 508 L CB -0.154 41.692 42.059 -0.354 0.000 0.910 508 L HN 0.109 nan 8.230 nan 0.000 0.439 509 L N -0.768 120.241 121.223 -0.357 0.000 2.362 509 L HA -0.046 4.294 4.340 0.000 0.000 0.219 509 L C 2.265 179.034 176.870 -0.168 0.000 1.134 509 L CA 0.827 55.493 54.840 -0.290 0.000 0.807 509 L CB -1.119 40.706 42.059 -0.390 0.000 0.927 509 L HN 0.453 nan 8.230 nan 0.000 0.447 510 G N -0.600 108.111 108.800 -0.150 0.000 2.598 510 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 510 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 510 G C 1.672 176.555 174.900 -0.029 0.000 1.131 510 G CA 0.051 45.100 45.100 -0.084 0.000 0.785 510 G HN 0.104 nan 8.290 nan 0.000 0.539 511 K N 0.185 120.570 120.400 -0.025 0.000 2.296 511 K HA 0.203 4.523 4.320 0.000 0.000 0.200 511 K C 2.359 179.049 176.600 0.150 0.000 1.048 511 K CA 0.096 56.441 56.287 0.098 0.000 0.966 511 K CB -0.207 32.315 32.500 0.036 0.000 0.754 511 K HN 0.343 nan 8.250 nan 0.000 0.466 512 L N 0.729 121.973 121.223 0.034 0.000 2.017 512 L HA -0.139 4.202 4.340 0.000 0.000 0.208 512 L C -0.655 176.207 176.870 -0.013 0.000 1.073 512 L CA 1.416 56.260 54.840 0.006 0.000 0.745 512 L CB -1.453 40.583 42.059 -0.039 0.000 0.894 512 L HN 0.050 nan 8.230 nan 0.000 0.432 513 P HA -0.147 nan 4.420 nan 0.000 0.217 513 P C 1.266 178.551 177.300 -0.026 0.000 1.150 513 P CA 1.198 64.283 63.100 -0.025 0.000 0.832 513 P CB 0.079 31.767 31.700 -0.021 0.000 0.787 514 E N -0.776 119.428 120.200 0.007 0.000 2.077 514 E HA -0.171 4.179 4.350 0.000 0.000 0.193 514 E C 1.877 178.362 176.600 -0.191 0.000 0.989 514 E CA 0.742 57.139 56.400 -0.004 0.000 0.800 514 E CB -0.723 29.082 29.700 0.175 0.000 0.746 514 E HN 0.096 nan 8.360 nan 0.000 0.452 515 L N 1.464 122.525 121.223 -0.269 0.000 2.012 515 L HA -0.203 4.137 4.340 0.000 0.000 0.210 515 L C 2.366 179.104 176.870 -0.219 0.000 1.073 515 L CA 1.788 56.352 54.840 -0.461 0.000 0.748 515 L CB -0.414 41.504 42.059 -0.236 0.000 0.891 515 L HN -0.088 nan 8.230 nan 0.000 0.431 516 R N -0.404 120.024 120.500 -0.120 0.000 2.096 516 R HA -0.140 4.200 4.340 0.000 0.000 0.240 516 R C 2.267 178.526 176.300 -0.068 0.000 1.139 516 R CA 2.196 58.249 56.100 -0.078 0.000 0.952 516 R CB -0.928 29.335 30.300 -0.062 0.000 0.854 516 R HN 0.500 nan 8.270 nan 0.000 0.436 517 S N 0.427 116.088 115.700 -0.065 0.000 2.368 517 S HA -0.101 4.369 4.470 0.000 0.000 0.224 517 S C 1.656 176.242 174.600 -0.023 0.000 1.029 517 S CA 1.097 59.272 58.200 -0.042 0.000 0.988 517 S CB -0.430 62.753 63.200 -0.028 0.000 0.838 517 S HN 0.335 nan 8.310 nan 0.000 0.462 518 L N 1.826 123.022 121.223 -0.044 0.000 2.131 518 L HA -0.033 4.307 4.340 0.000 0.000 0.210 518 L C 2.056 179.049 176.870 0.206 0.000 1.092 518 L CA 1.551 56.421 54.840 0.050 0.000 0.759 518 L CB -0.775 41.197 42.059 -0.144 0.000 0.903 518 L HN 0.126 nan 8.230 nan 0.000 0.435 519 S N -1.376 114.378 115.700 0.091 0.000 2.371 519 S HA -0.103 4.367 4.470 0.000 0.000 0.224 519 S C 1.957 176.519 174.600 -0.064 0.000 1.029 519 S CA 1.165 59.437 58.200 0.120 0.000 0.978 519 S CB -0.336 62.893 63.200 0.047 0.000 0.833 519 S HN 0.322 nan 8.310 nan 0.000 0.466 520 V N 2.155 122.016 119.914 -0.088 0.000 2.380 520 V HA -0.278 3.842 4.120 0.000 0.000 0.251 520 V C 2.578 178.546 176.094 -0.211 0.000 1.063 520 V CA 1.942 64.157 62.300 -0.142 0.000 1.055 520 V CB -0.676 31.092 31.823 -0.091 0.000 0.657 520 V HN 0.520 nan 8.190 nan 0.000 0.455 521 Q N -0.232 119.451 119.800 -0.195 0.000 2.124 521 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 521 Q C 2.264 177.816 176.000 -0.747 0.000 0.977 521 Q CA 1.783 57.406 55.803 -0.300 0.000 0.850 521 Q CB -0.421 28.251 28.738 -0.111 0.000 0.901 521 Q HN 0.702 nan 8.270 nan 0.000 0.429 522 G N 0.788 108.882 108.800 -1.176 0.000 2.432 522 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 522 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 522 G C 1.358 175.776 174.900 -0.804 0.000 1.135 522 G CA 0.501 44.447 45.100 -1.923 0.000 0.767 522 G HN 0.298 nan 8.290 nan 0.000 0.550 523 L N -0.083 120.837 121.223 -0.505 0.000 2.083 523 L HA -0.169 4.171 4.340 0.000 0.000 0.209 523 L C 3.170 180.022 176.870 -0.030 0.000 1.083 523 L CA 1.284 55.917 54.840 -0.345 0.000 0.752 523 L CB -0.419 41.401 42.059 -0.398 0.000 0.899 523 L HN 0.337 nan 8.230 nan 0.000 0.433 524 Q N -0.886 118.858 119.800 -0.092 0.000 2.124 524 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 524 Q C 2.337 178.415 176.000 0.131 0.000 0.977 524 Q CA 0.955 56.787 55.803 0.049 0.000 0.850 524 Q CB -0.175 28.545 28.738 -0.030 0.000 0.901 524 Q HN 0.268 nan 8.270 nan 0.000 0.429 525 R N 1.241 121.720 120.500 -0.035 0.000 2.062 525 R HA -0.033 4.307 4.340 0.000 0.000 0.229 525 R C 2.005 178.385 176.300 0.133 0.000 1.128 525 R CA 1.201 57.299 56.100 -0.003 0.000 0.960 525 R CB -0.439 29.792 30.300 -0.115 0.000 0.855 525 R HN 0.326 nan 8.270 nan 0.000 0.432 526 I N 0.109 120.781 120.570 0.170 0.000 2.286 526 I HA -0.274 3.896 4.170 0.000 0.000 0.248 526 I C 2.206 178.604 176.117 0.469 0.000 1.115 526 I CA 1.016 62.537 61.300 0.368 0.000 1.392 526 I CB -0.365 37.848 38.000 0.355 0.000 1.065 526 I HN 0.051 nan 8.210 nan 0.000 0.418 527 F N 0.817 121.000 119.950 0.388 0.000 2.186 527 F HA -0.287 4.240 4.527 0.000 0.000 0.299 527 F C 2.481 178.347 175.800 0.111 0.000 1.090 527 F CA 1.459 59.583 58.000 0.208 0.000 1.307 527 F CB -0.529 38.591 39.000 0.201 0.000 1.019 527 F HN 0.050 nan 8.300 nan 0.000 0.489 528 Y N 0.768 121.141 120.300 0.121 0.000 2.097 528 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 528 Y C 2.035 177.879 175.900 -0.093 0.000 1.152 528 Y CA 2.168 60.264 58.100 -0.007 0.000 1.136 528 Y CB -0.698 37.779 38.460 0.028 0.000 0.975 528 Y HN 0.092 nan 8.280 nan 0.000 0.498 529 L N 0.385 121.720 121.223 0.187 0.000 2.046 529 L HA -0.244 4.096 4.340 0.000 0.000 0.208 529 L C 2.597 179.447 176.870 -0.032 0.000 1.077 529 L CA 1.985 56.870 54.840 0.074 0.000 0.747 529 L CB -0.687 41.423 42.059 0.085 0.000 0.896 529 L HN 0.161 nan 8.230 nan 0.000 0.432 530 K N 0.583 120.965 120.400 -0.031 0.000 2.211 530 K HA -0.171 4.149 4.320 0.000 0.000 0.204 530 K C 2.054 178.465 176.600 -0.315 0.000 1.047 530 K CA 1.106 57.311 56.287 -0.136 0.000 0.935 530 K CB 0.026 32.379 32.500 -0.246 0.000 0.728 530 K HN 0.291 nan 8.250 nan 0.000 0.452 531 L N 0.375 121.320 121.223 -0.463 0.000 2.095 531 L HA -0.092 4.248 4.340 0.000 0.000 0.204 531 L C 2.128 178.801 176.870 -0.329 0.000 1.080 531 L CA 1.027 55.588 54.840 -0.465 0.000 0.759 531 L CB -0.291 41.432 42.059 -0.560 0.000 0.914 531 L HN 0.230 nan 8.230 nan 0.000 0.439 532 E N -0.098 119.899 120.200 -0.338 0.000 2.160 532 E HA -0.284 4.066 4.350 0.000 0.000 0.195 532 E C 0.304 176.816 176.600 -0.147 0.000 0.991 532 E CA 1.007 57.265 56.400 -0.236 0.000 0.810 532 E CB -0.110 29.473 29.700 -0.195 0.000 0.742 532 E HN 0.323 nan 8.360 nan 0.000 0.466 533 D N -0.712 119.612 120.400 -0.126 0.000 2.689 533 D HA -0.197 4.443 4.640 0.000 0.000 0.237 533 D C 0.340 176.618 176.300 -0.038 0.000 1.148 533 D CA 0.287 54.244 54.000 -0.072 0.000 0.656 533 D CB -1.119 39.624 40.800 -0.095 0.000 1.050 533 D HN 0.198 nan 8.370 nan 0.000 0.426 534 L N -1.300 119.908 121.223 -0.026 0.000 2.313 534 L HA 0.077 4.417 4.340 0.000 0.000 0.214 534 L C 1.212 178.091 176.870 0.014 0.000 1.119 534 L CA 0.829 55.659 54.840 -0.017 0.000 0.809 534 L CB -0.171 41.870 42.059 -0.030 0.000 0.933 534 L HN 0.289 nan 8.230 nan 0.000 0.449 535 V N -4.763 115.186 119.914 0.059 0.000 3.120 535 V HA 0.510 4.630 4.120 0.000 0.000 0.303 535 V C -2.737 173.440 176.094 0.139 0.000 1.238 535 V CA -1.979 60.380 62.300 0.098 0.000 1.008 535 V CB 1.429 33.329 31.823 0.130 0.000 1.064 535 V HN -0.138 nan 8.190 nan 0.000 0.434 536 P HA 0.238 nan 4.420 nan 0.000 0.265 536 P C -0.076 177.218 177.300 -0.010 0.000 1.193 536 P CA 0.525 63.642 63.100 0.029 0.000 0.765 536 P CB 0.910 32.615 31.700 0.007 0.000 0.823 537 A N 5.653 128.412 122.820 -0.102 0.000 2.347 537 A HA 0.439 4.759 4.320 0.000 0.000 0.287 537 A C -1.961 175.456 177.584 -0.277 0.000 1.199 537 A CA -1.370 50.473 52.037 -0.325 0.000 0.851 537 A CB -0.944 17.918 19.000 -0.230 0.000 1.118 537 A HN 0.395 nan 8.150 nan 0.000 0.525 538 P HA 0.121 nan 4.420 nan 0.000 0.266 538 P C 1.012 178.229 177.300 -0.139 0.000 1.193 538 P CA 0.564 63.544 63.100 -0.201 0.000 0.770 538 P CB 0.765 32.336 31.700 -0.215 0.000 0.836 539 A N 2.449 125.228 122.820 -0.069 0.000 1.933 539 A HA -0.173 4.147 4.320 0.000 0.000 0.218 539 A C 1.880 179.458 177.584 -0.011 0.000 1.175 539 A CA 1.365 53.385 52.037 -0.028 0.000 0.628 539 A CB -1.310 17.686 19.000 -0.006 0.000 0.814 539 A HN 0.523 nan 8.150 nan 0.000 0.444 540 L N -0.266 120.946 121.223 -0.018 0.000 2.131 540 L HA -0.126 4.214 4.340 0.000 0.000 0.210 540 L C 2.085 178.935 176.870 -0.034 0.000 1.092 540 L CA 1.364 56.206 54.840 0.003 0.000 0.759 540 L CB -0.343 41.721 42.059 0.008 0.000 0.903 540 L HN 0.335 nan 8.230 nan 0.000 0.435 541 I N -1.067 119.452 120.570 -0.084 0.000 2.277 541 I HA -0.134 4.037 4.170 0.000 0.000 0.243 541 I C 2.392 178.553 176.117 0.073 0.000 1.094 541 I CA 0.797 62.050 61.300 -0.078 0.000 1.393 541 I CB -1.138 36.720 38.000 -0.237 0.000 1.078 541 I HN 0.256 nan 8.210 nan 0.000 0.417 542 E N 1.198 121.431 120.200 0.056 0.000 2.097 542 E HA -0.216 4.134 4.350 0.000 0.000 0.196 542 E C 1.757 178.465 176.600 0.180 0.000 1.000 542 E CA 1.017 57.501 56.400 0.140 0.000 0.804 542 E CB -0.412 29.308 29.700 0.034 0.000 0.740 542 E HN 0.467 nan 8.360 nan 0.000 0.454 543 N N 0.316 119.071 118.700 0.092 0.000 2.443 543 N HA -0.089 4.651 4.740 0.000 0.000 0.184 543 N C 1.749 177.287 175.510 0.045 0.000 1.037 543 N CA 0.665 53.761 53.050 0.076 0.000 0.896 543 N CB -0.222 38.303 38.487 0.064 0.000 0.959 543 N HN 0.287 nan 8.380 nan 0.000 0.442 544 M N -0.879 118.723 119.600 0.004 0.000 2.229 544 M HA -0.039 4.441 4.480 0.000 0.000 0.264 544 M C 0.648 176.826 176.300 -0.204 0.000 1.063 544 M CA 1.065 56.280 55.300 -0.143 0.000 1.114 544 M CB -0.246 32.198 32.600 -0.260 0.000 1.387 544 M HN -0.040 nan 8.290 nan 0.000 0.420 545 F N -0.178 119.768 119.950 -0.005 0.000 2.754 545 F HA 0.033 4.560 4.527 0.000 0.000 0.303 545 F C 0.652 176.454 175.800 0.004 0.000 1.196 545 F CA 0.046 58.049 58.000 0.005 0.000 1.416 545 F CB -0.381 38.638 39.000 0.032 0.000 1.092 545 F HN -0.243 nan 8.300 nan 0.000 0.541 546 V N 1.503 121.479 119.914 0.104 0.000 2.229 546 V HA 0.533 4.653 4.120 0.000 0.000 0.245 546 V C 0.494 176.623 176.094 0.058 0.000 1.243 546 V CA 0.899 63.248 62.300 0.081 0.000 1.176 546 V CB -1.068 30.793 31.823 0.063 0.000 1.323 546 V HN 0.494 nan 8.190 nan 0.000 0.499 547 T N 0.000 114.595 114.554 0.068 0.000 3.816 547 T HA 0.000 4.350 4.350 0.000 0.000 0.228 547 T CA 0.000 62.136 62.100 0.060 0.000 1.349 547 T CB 0.000 68.885 68.868 0.028 0.000 0.612 547 T HN 0.000 nan 8.240 nan 0.000 0.658