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 3gwi_1_A DATA FIRST_RESID 382 DATA SEQUENCE MIVLENHTDI SGKTSERVLH SAWLNSHYQT GLKNLLDTAV LEGTDEESAR DATA SEQUENCE SLASRWQKID EIPFDFERRR MSVVVAENTE HHQLVCKGAL QEILNVCSQV DATA SEQUENCE RHNGEIVPLD DIMLRKIKRV TDTLNRQGLR VVAVATKYLP AREGDYQRAD DATA SEQUENCE ESDLILEGYI AFLD 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 382 M HA 0.000 nan 4.480 nan 0.000 0.227 382 M C 0.000 176.319 176.300 0.032 0.000 1.140 382 M CA 0.000 55.311 55.300 0.019 0.000 0.988 382 M CB 0.000 32.614 32.600 0.024 0.000 1.302 383 I N 4.816 125.402 120.570 0.027 0.000 2.441 383 I HA 0.420 4.589 4.170 -0.002 0.000 0.287 383 I C -0.567 175.618 176.117 0.113 0.000 1.049 383 I CA -0.573 60.759 61.300 0.053 0.000 1.381 383 I CB 1.178 39.166 38.000 -0.020 0.000 1.409 383 I HN 0.397 nan 8.210 nan 0.000 0.523 384 V N 7.040 127.059 119.914 0.175 0.000 2.656 384 V HA 0.247 4.366 4.120 -0.002 0.000 0.307 384 V C -0.227 176.020 176.094 0.254 0.000 1.051 384 V CA -0.848 61.561 62.300 0.182 0.000 0.893 384 V CB 2.091 33.978 31.823 0.106 0.000 0.999 384 V HN 0.442 nan 8.190 nan 0.000 0.426 385 L N 4.105 125.462 121.223 0.223 0.000 2.456 385 L HA 0.302 4.640 4.340 -0.002 0.000 0.277 385 L C 1.156 178.023 176.870 -0.006 0.000 1.124 385 L CA 0.987 55.840 54.840 0.021 0.000 0.880 385 L CB 0.266 42.344 42.059 0.032 0.000 1.192 385 L HN 0.668 nan 8.230 nan 0.000 0.463 386 E N 3.231 123.388 120.200 -0.072 0.000 2.251 386 E HA 0.204 4.553 4.350 -0.002 0.000 0.194 386 E C -0.290 176.277 176.600 -0.054 0.000 0.964 386 E CA 0.501 56.882 56.400 -0.032 0.000 0.868 386 E CB 0.320 30.009 29.700 -0.019 0.000 0.828 386 E HN 0.698 nan 8.360 nan 0.000 0.481 387 N N 0.512 119.152 118.700 -0.100 0.000 2.264 387 N HA 0.243 4.982 4.740 -0.002 0.000 0.288 387 N C -1.168 174.304 175.510 -0.063 0.000 1.094 387 N CA -0.442 52.538 53.050 -0.117 0.000 0.817 387 N CB 1.816 40.249 38.487 -0.090 0.000 1.604 387 N HN 0.065 nan 8.380 nan 0.000 0.473 388 H N -1.851 117.176 119.070 -0.071 0.000 3.177 388 H HA 0.489 5.044 4.556 -0.003 0.000 0.314 388 H C -0.905 174.395 175.328 -0.047 0.000 1.059 388 H CA -0.776 55.234 56.048 -0.063 0.000 1.515 388 H CB 0.857 30.582 29.762 -0.061 0.000 1.672 388 H HN 0.443 nan 8.280 nan 0.000 0.514 389 T N 0.308 114.856 114.554 -0.009 0.000 2.916 389 T HA 0.391 4.740 4.350 -0.002 0.000 0.292 389 T C -0.062 174.570 174.700 -0.114 0.000 1.055 389 T CA -0.932 61.138 62.100 -0.050 0.000 1.009 389 T CB 1.981 70.862 68.868 0.021 0.000 1.118 389 T HN 0.639 nan 8.240 nan 0.000 0.497 390 D N 1.110 121.448 120.400 -0.105 0.000 2.346 390 D HA 0.064 4.703 4.640 -0.002 0.000 0.249 390 D C 1.665 177.837 176.300 -0.214 0.000 1.308 390 D CA -0.447 53.463 54.000 -0.149 0.000 0.987 390 D CB 0.103 40.864 40.800 -0.067 0.000 1.114 390 D HN 0.747 nan 8.370 nan 0.000 0.529 391 I N -3.541 116.910 120.570 -0.199 0.000 2.756 391 I HA -0.103 4.066 4.170 -0.002 0.000 0.262 391 I C 1.310 177.508 176.117 0.135 0.000 1.225 391 I CA 0.820 62.022 61.300 -0.164 0.000 1.472 391 I CB -0.285 37.661 38.000 -0.090 0.000 1.094 391 I HN 0.110 nan 8.210 nan 0.000 0.454 392 S N 0.877 116.635 115.700 0.097 0.000 2.558 392 S HA 0.302 4.771 4.470 -0.002 0.000 0.217 392 S C 1.592 176.255 174.600 0.105 0.000 0.975 392 S CA 0.622 58.888 58.200 0.110 0.000 0.912 392 S CB 0.154 63.416 63.200 0.104 0.000 0.776 392 S HN 0.875 nan 8.310 nan 0.000 0.526 393 G N 1.812 110.687 108.800 0.124 0.000 2.141 393 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.231 393 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.231 393 G C -0.026 174.889 174.900 0.024 0.000 0.984 393 G CA 0.013 45.173 45.100 0.100 0.000 0.660 393 G HN 0.478 nan 8.290 nan 0.000 0.525 394 K N 1.003 121.405 120.400 0.003 0.000 2.172 394 K HA 0.522 4.841 4.320 -0.002 0.000 0.276 394 K C 0.673 177.233 176.600 -0.067 0.000 1.013 394 K CA 0.085 56.354 56.287 -0.031 0.000 0.913 394 K CB 0.710 33.197 32.500 -0.023 0.000 1.055 394 K HN 0.061 nan 8.250 nan 0.000 0.461 395 T N 1.462 115.953 114.554 -0.105 0.000 2.934 395 T HA -0.022 4.327 4.350 -0.002 0.000 0.306 395 T C -0.511 174.127 174.700 -0.103 0.000 1.042 395 T CA 0.421 62.413 62.100 -0.181 0.000 1.145 395 T CB 0.180 68.908 68.868 -0.232 0.000 0.982 395 T HN 0.551 nan 8.240 nan 0.000 0.544 396 S N 3.310 118.976 115.700 -0.057 0.000 2.672 396 S HA 0.357 4.825 4.470 -0.002 0.000 0.291 396 S C 0.740 175.392 174.600 0.087 0.000 1.145 396 S CA -0.790 57.410 58.200 0.001 0.000 1.013 396 S CB 1.356 64.536 63.200 -0.032 0.000 1.017 396 S HN 0.764 nan 8.310 nan 0.000 0.487 397 E N 3.438 123.607 120.200 -0.051 0.000 2.107 397 E HA -0.074 4.274 4.350 -0.002 0.000 0.191 397 E C 1.917 178.266 176.600 -0.420 0.000 0.982 397 E CA 0.601 56.840 56.400 -0.268 0.000 0.809 397 E CB -0.210 29.283 29.700 -0.345 0.000 0.756 397 E HN 0.756 nan 8.360 nan 0.000 0.459 398 R N 0.985 121.344 120.500 -0.234 0.000 2.096 398 R HA -0.146 4.193 4.340 -0.002 0.000 0.240 398 R C 2.227 178.472 176.300 -0.092 0.000 1.139 398 R CA 1.690 57.697 56.100 -0.154 0.000 0.952 398 R CB -0.244 30.000 30.300 -0.094 0.000 0.854 398 R HN 0.013 nan 8.270 nan 0.000 0.436 399 V N 1.454 121.330 119.914 -0.063 0.000 2.295 399 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 399 V C 2.359 178.454 176.094 0.003 0.000 1.049 399 V CA 1.717 64.002 62.300 -0.025 0.000 1.024 399 V CB -0.614 31.197 31.823 -0.019 0.000 0.648 399 V HN 0.372 nan 8.190 nan 0.000 0.447 400 L N -0.089 121.114 121.223 -0.035 0.000 2.012 400 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 400 L C 2.386 179.327 176.870 0.118 0.000 1.073 400 L CA 2.124 56.915 54.840 -0.081 0.000 0.748 400 L CB -0.938 40.857 42.059 -0.441 0.000 0.891 400 L HN 0.447 nan 8.230 nan 0.000 0.431 401 H N -1.757 117.284 119.070 -0.047 0.000 2.357 401 H HA -0.089 4.466 4.556 -0.002 0.000 0.301 401 H C 2.232 177.574 175.328 0.023 0.000 1.082 401 H CA 0.923 56.958 56.048 -0.022 0.000 1.342 401 H CB 0.137 29.856 29.762 -0.072 0.000 1.389 401 H HN 0.385 nan 8.280 nan 0.000 0.511 402 S N 0.647 116.406 115.700 0.099 0.000 2.356 402 S HA -0.183 4.286 4.470 -0.002 0.000 0.223 402 S C 2.484 177.124 174.600 0.067 0.000 1.032 402 S CA 0.866 59.078 58.200 0.022 0.000 1.005 402 S CB -0.272 62.914 63.200 -0.023 0.000 0.867 402 S HN 0.510 nan 8.310 nan 0.000 0.449 403 A N 0.445 123.319 122.820 0.091 0.000 1.902 403 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 403 A C 1.841 179.492 177.584 0.111 0.000 1.181 403 A CA 1.502 53.596 52.037 0.095 0.000 0.623 403 A CB -1.130 17.930 19.000 0.101 0.000 0.818 403 A HN 0.707 nan 8.150 nan 0.000 0.443 404 W N 0.596 121.892 121.300 -0.007 0.000 2.335 404 W HA -0.196 4.463 4.660 -0.002 0.000 0.311 404 W C 1.829 178.333 176.519 -0.024 0.000 1.213 404 W CA 2.059 59.388 57.345 -0.026 0.000 1.274 404 W CB -0.296 29.122 29.460 -0.070 0.000 1.148 404 W HN 0.271 nan 8.180 nan 0.000 0.498 405 L N 0.620 122.012 121.223 0.282 0.000 2.042 405 L HA -0.296 4.042 4.340 -0.002 0.000 0.210 405 L C 2.660 179.556 176.870 0.043 0.000 1.076 405 L CA 1.730 56.682 54.840 0.186 0.000 0.749 405 L CB -1.139 41.036 42.059 0.193 0.000 0.893 405 L HN 0.199 nan 8.230 nan 0.000 0.432 406 N N -0.198 118.510 118.700 0.014 0.000 2.106 406 N HA -0.158 4.581 4.740 -0.002 0.000 0.188 406 N C 1.875 177.334 175.510 -0.085 0.000 1.029 406 N CA 1.812 54.859 53.050 -0.005 0.000 0.848 406 N CB 0.085 38.576 38.487 0.006 0.000 1.007 406 N HN 0.189 nan 8.380 nan 0.000 0.423 407 S N -0.422 115.184 115.700 -0.157 0.000 2.383 407 S HA -0.175 4.294 4.470 -0.002 0.000 0.229 407 S C 1.744 176.134 174.600 -0.351 0.000 1.030 407 S CA 1.266 59.328 58.200 -0.230 0.000 1.002 407 S CB -0.517 62.543 63.200 -0.233 0.000 0.829 407 S HN 0.587 nan 8.310 nan 0.000 0.467 408 H N -0.287 118.352 119.070 -0.718 0.000 2.363 408 H HA 0.011 4.566 4.556 -0.002 0.000 0.301 408 H C 1.316 176.338 175.328 -0.509 0.000 1.074 408 H CA 1.532 57.046 56.048 -0.891 0.000 1.354 408 H CB -0.142 28.598 29.762 -1.704 0.000 1.397 408 H HN 0.384 nan 8.280 nan 0.000 0.516 409 Y N 0.389 120.500 120.300 -0.315 0.000 2.458 409 Y HA 0.131 4.679 4.550 -0.003 0.000 0.254 409 Y C 0.540 176.332 175.900 -0.180 0.000 1.120 409 Y CA 0.051 57.995 58.100 -0.260 0.000 1.282 409 Y CB -0.088 38.306 38.460 -0.109 0.000 1.109 409 Y HN 0.359 nan 8.280 nan 0.000 0.526 410 Q N 0.229 120.017 119.800 -0.020 0.000 2.352 410 Q HA 0.240 4.579 4.340 -0.002 0.000 0.260 410 Q C 0.636 176.603 176.000 -0.054 0.000 0.976 410 Q CA 0.707 56.493 55.803 -0.029 0.000 0.881 410 Q CB 0.992 29.708 28.738 -0.037 0.000 1.235 410 Q HN 0.213 nan 8.270 nan 0.000 0.419 411 T N -1.942 112.592 114.554 -0.033 0.000 3.058 411 T HA 0.297 4.646 4.350 -0.002 0.000 0.278 411 T C 1.261 175.948 174.700 -0.021 0.000 0.974 411 T CA 0.057 62.136 62.100 -0.035 0.000 0.893 411 T CB 0.178 69.031 68.868 -0.025 0.000 1.138 411 T HN 0.627 nan 8.240 nan 0.000 0.529 412 G N 1.415 110.211 108.800 -0.007 0.000 2.430 412 G HA2 0.318 4.276 3.960 -0.002 0.000 0.216 412 G HA3 0.318 4.276 3.960 -0.002 0.000 0.216 412 G C 0.335 175.233 174.900 -0.004 0.000 1.146 412 G CA 0.432 45.547 45.100 0.026 0.000 0.793 412 G HN 0.532 nan 8.290 nan 0.000 0.537 413 L N 0.631 121.797 121.223 -0.094 0.000 2.490 413 L HA 0.397 4.736 4.340 -0.002 0.000 0.261 413 L C -0.464 176.281 176.870 -0.208 0.000 1.232 413 L CA -0.570 54.148 54.840 -0.203 0.000 0.892 413 L CB 0.935 42.677 42.059 -0.528 0.000 1.085 413 L HN -0.108 nan 8.230 nan 0.000 0.491 414 K N 2.451 122.770 120.400 -0.135 0.000 2.436 414 K HA 0.369 4.688 4.320 -0.002 0.000 0.275 414 K C -0.263 176.249 176.600 -0.146 0.000 0.999 414 K CA 0.276 56.485 56.287 -0.130 0.000 0.980 414 K CB 0.400 32.844 32.500 -0.093 0.000 0.919 414 K HN 0.739 nan 8.250 nan 0.000 0.484 415 N N 0.287 118.895 118.700 -0.154 0.000 2.927 415 N HA 0.122 4.861 4.740 -0.002 0.000 0.248 415 N C -0.018 175.397 175.510 -0.159 0.000 1.443 415 N CA -0.840 52.110 53.050 -0.166 0.000 0.870 415 N CB 0.471 38.823 38.487 -0.224 0.000 1.444 415 N HN 0.268 nan 8.380 nan 0.000 0.519 416 L N 0.082 121.207 121.223 -0.164 0.000 2.291 416 L HA 0.072 4.411 4.340 -0.002 0.000 0.214 416 L C 1.560 178.281 176.870 -0.247 0.000 1.120 416 L CA 0.714 55.458 54.840 -0.162 0.000 0.799 416 L CB -0.498 41.480 42.059 -0.135 0.000 0.925 416 L HN 0.563 nan 8.230 nan 0.000 0.446 417 L N -0.627 120.373 121.223 -0.371 0.000 2.044 417 L HA -0.163 4.176 4.340 -0.002 0.000 0.205 417 L C 2.070 178.748 176.870 -0.320 0.000 1.075 417 L CA 1.067 55.495 54.840 -0.685 0.000 0.747 417 L CB -0.625 40.937 42.059 -0.828 0.000 0.903 417 L HN 0.207 nan 8.230 nan 0.000 0.435 418 D N -0.332 119.955 120.400 -0.188 0.000 2.144 418 D HA -0.152 4.487 4.640 -0.002 0.000 0.199 418 D C 2.153 178.413 176.300 -0.068 0.000 0.984 418 D CA 1.444 55.388 54.000 -0.093 0.000 0.834 418 D CB -0.283 40.441 40.800 -0.127 0.000 0.955 418 D HN 0.202 nan 8.370 nan 0.000 0.465 419 T N 0.237 114.742 114.554 -0.081 0.000 2.746 419 T HA -0.135 4.213 4.350 -0.002 0.000 0.267 419 T C 2.033 176.746 174.700 0.022 0.000 1.039 419 T CA 1.455 63.531 62.100 -0.041 0.000 1.142 419 T CB -0.366 68.472 68.868 -0.049 0.000 0.866 419 T HN 0.219 nan 8.240 nan 0.000 0.444 420 A N 0.986 123.834 122.820 0.046 0.000 1.933 420 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 420 A C 2.584 180.312 177.584 0.241 0.000 1.175 420 A CA 1.326 53.464 52.037 0.169 0.000 0.628 420 A CB -0.996 18.169 19.000 0.274 0.000 0.814 420 A HN 0.362 nan 8.150 nan 0.000 0.444 421 V N 0.217 120.293 119.914 0.269 0.000 2.295 421 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 421 V C 2.565 178.773 176.094 0.189 0.000 1.049 421 V CA 2.008 64.442 62.300 0.224 0.000 1.024 421 V CB -0.820 31.115 31.823 0.187 0.000 0.648 421 V HN 0.582 nan 8.190 nan 0.000 0.447 422 L N -0.364 120.920 121.223 0.103 0.000 2.046 422 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 422 L C 2.544 179.525 176.870 0.185 0.000 1.077 422 L CA 1.725 56.650 54.840 0.141 0.000 0.747 422 L CB -0.680 41.376 42.059 -0.004 0.000 0.896 422 L HN 0.384 nan 8.230 nan 0.000 0.432 423 E N -0.003 120.271 120.200 0.124 0.000 2.150 423 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 423 E C 1.975 178.637 176.600 0.104 0.000 0.985 423 E CA 0.899 57.360 56.400 0.103 0.000 0.814 423 E CB -0.165 29.583 29.700 0.080 0.000 0.752 423 E HN 0.515 nan 8.360 nan 0.000 0.466 424 G N 0.650 109.523 108.800 0.121 0.000 3.181 424 G HA2 -0.013 3.945 3.960 -0.002 0.000 0.219 424 G HA3 -0.013 3.945 3.960 -0.002 0.000 0.219 424 G C 0.139 175.080 174.900 0.068 0.000 1.182 424 G CA -0.061 45.096 45.100 0.095 0.000 0.791 424 G HN 0.000 nan 8.290 nan 0.000 0.537 425 T N 2.034 116.642 114.554 0.091 0.000 2.797 425 T HA 0.331 4.680 4.350 -0.002 0.000 0.279 425 T C -0.407 174.275 174.700 -0.029 0.000 0.991 425 T CA -0.670 61.443 62.100 0.021 0.000 0.979 425 T CB 1.820 70.721 68.868 0.055 0.000 0.943 425 T HN 0.340 nan 8.240 nan 0.000 0.444 426 D N 2.621 122.981 120.400 -0.065 0.000 2.423 426 D HA 0.002 4.640 4.640 -0.002 0.000 0.238 426 D C 0.809 177.036 176.300 -0.121 0.000 1.142 426 D CA -0.218 53.743 54.000 -0.066 0.000 0.884 426 D CB 1.390 42.159 40.800 -0.051 0.000 1.199 426 D HN 0.552 nan 8.370 nan 0.000 0.438 427 E N 0.756 120.906 120.200 -0.083 0.000 2.110 427 E HA -0.231 4.117 4.350 -0.002 0.000 0.193 427 E C 1.656 178.169 176.600 -0.145 0.000 0.988 427 E CA 1.041 57.384 56.400 -0.097 0.000 0.804 427 E CB 0.076 29.748 29.700 -0.047 0.000 0.745 427 E HN 0.676 nan 8.360 nan 0.000 0.458 428 E N 0.465 120.591 120.200 -0.124 0.000 2.051 428 E HA -0.172 4.176 4.350 -0.002 0.000 0.192 428 E C 2.107 178.585 176.600 -0.204 0.000 0.991 428 E CA 1.437 57.760 56.400 -0.129 0.000 0.799 428 E CB 0.116 29.765 29.700 -0.085 0.000 0.748 428 E HN 0.012 nan 8.360 nan 0.000 0.449 429 S N 0.398 115.949 115.700 -0.248 0.000 2.356 429 S HA -0.192 4.277 4.470 -0.002 0.000 0.223 429 S C 2.046 176.252 174.600 -0.658 0.000 1.032 429 S CA 1.038 58.998 58.200 -0.400 0.000 1.005 429 S CB -0.350 62.633 63.200 -0.361 0.000 0.867 429 S HN 0.490 nan 8.310 nan 0.000 0.449 430 A N 1.906 124.285 122.820 -0.734 0.000 1.908 430 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 430 A C 2.174 179.319 177.584 -0.733 0.000 1.181 430 A CA 1.375 52.732 52.037 -1.134 0.000 0.627 430 A CB -0.492 18.107 19.000 -0.669 0.000 0.818 430 A HN 0.392 nan 8.150 nan 0.000 0.445 431 R N -0.866 119.405 120.500 -0.382 0.000 2.081 431 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 431 R C 2.689 178.868 176.300 -0.201 0.000 1.131 431 R CA 1.492 57.462 56.100 -0.218 0.000 0.960 431 R CB -0.434 29.787 30.300 -0.132 0.000 0.856 431 R HN 0.575 nan 8.270 nan 0.000 0.436 432 S N 0.817 116.380 115.700 -0.228 0.000 2.356 432 S HA -0.072 4.396 4.470 -0.002 0.000 0.223 432 S C 2.010 176.531 174.600 -0.131 0.000 1.032 432 S CA 0.928 59.032 58.200 -0.159 0.000 1.005 432 S CB -0.130 62.981 63.200 -0.147 0.000 0.867 432 S HN 0.194 nan 8.310 nan 0.000 0.449 433 L N 1.100 122.170 121.223 -0.255 0.000 2.012 433 L HA -0.092 4.246 4.340 -0.002 0.000 0.210 433 L C 2.993 179.936 176.870 0.121 0.000 1.073 433 L CA 1.391 56.187 54.840 -0.074 0.000 0.748 433 L CB -0.736 41.060 42.059 -0.439 0.000 0.891 433 L HN 0.427 nan 8.230 nan 0.000 0.431 434 A N -1.158 121.626 122.820 -0.060 0.000 1.933 434 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 434 A C 2.538 180.240 177.584 0.198 0.000 1.175 434 A CA 2.061 54.180 52.037 0.137 0.000 0.628 434 A CB -0.636 18.374 19.000 0.017 0.000 0.814 434 A HN 0.373 nan 8.150 nan 0.000 0.444 435 S N -0.907 114.839 115.700 0.077 0.000 2.371 435 S HA -0.151 4.318 4.470 -0.002 0.000 0.224 435 S C 2.219 176.839 174.600 0.033 0.000 1.029 435 S CA 1.462 59.695 58.200 0.055 0.000 0.978 435 S CB -0.291 62.907 63.200 -0.002 0.000 0.833 435 S HN 0.663 nan 8.310 nan 0.000 0.466 436 R N -1.225 119.268 120.500 -0.011 0.000 2.080 436 R HA 0.042 4.381 4.340 -0.002 0.000 0.222 436 R C -0.416 175.711 176.300 -0.288 0.000 1.107 436 R CA 0.551 56.526 56.100 -0.209 0.000 0.980 436 R CB -0.032 30.070 30.300 -0.330 0.000 0.879 436 R HN 0.395 nan 8.270 nan 0.000 0.439 437 W N 2.523 123.908 121.300 0.141 0.000 2.283 437 W HA 0.345 5.002 4.660 -0.005 0.000 0.317 437 W C -0.579 176.079 176.519 0.232 0.000 1.042 437 W CA -0.728 56.729 57.345 0.187 0.000 1.348 437 W CB 1.112 30.714 29.460 0.237 0.000 1.216 437 W HN 0.068 nan 8.180 nan 0.000 0.404 438 Q N 2.516 122.467 119.800 0.251 0.000 2.259 438 Q HA 0.213 4.551 4.340 -0.002 0.000 0.246 438 Q C 0.039 175.963 176.000 -0.127 0.000 0.920 438 Q CA -0.815 55.043 55.803 0.091 0.000 0.895 438 Q CB 1.714 30.474 28.738 0.036 0.000 1.220 438 Q HN 0.296 nan 8.270 nan 0.000 0.439 439 K N 2.718 122.837 120.400 -0.468 0.000 2.339 439 K HA 0.086 4.405 4.320 -0.002 0.000 0.286 439 K C 0.210 176.620 176.600 -0.317 0.000 1.050 439 K CA -0.163 55.724 56.287 -0.665 0.000 0.956 439 K CB 0.504 32.391 32.500 -1.021 0.000 0.990 439 K HN 0.554 nan 8.250 nan 0.000 0.475 440 I N 1.756 122.157 120.570 -0.281 0.000 2.810 440 I HA 0.133 4.301 4.170 -0.002 0.000 0.262 440 I C 0.559 176.588 176.117 -0.147 0.000 1.131 440 I CA 0.704 61.871 61.300 -0.222 0.000 1.453 440 I CB -0.441 37.316 38.000 -0.403 0.000 1.161 440 I HN 0.725 nan 8.210 nan 0.000 0.444 441 D N -0.267 120.027 120.400 -0.178 0.000 2.725 441 D HA 0.278 4.916 4.640 -0.002 0.000 0.292 441 D C -1.502 174.725 176.300 -0.121 0.000 1.288 441 D CA -0.273 53.674 54.000 -0.088 0.000 0.784 441 D CB 1.677 42.505 40.800 0.048 0.000 1.308 441 D HN 0.210 nan 8.370 nan 0.000 0.429 442 E N 0.002 120.171 120.200 -0.052 0.000 2.408 442 E HA 0.619 4.968 4.350 -0.002 0.000 0.275 442 E C -0.792 175.809 176.600 0.001 0.000 0.935 442 E CA -0.857 55.515 56.400 -0.047 0.000 0.775 442 E CB 1.942 31.624 29.700 -0.031 0.000 1.277 442 E HN 0.292 nan 8.360 nan 0.000 0.455 443 I N 1.588 122.157 120.570 -0.000 0.000 2.503 443 I HA 0.289 4.458 4.170 -0.002 0.000 0.277 443 I C -2.383 173.744 176.117 0.017 0.000 1.078 443 I CA -2.225 59.089 61.300 0.023 0.000 1.184 443 I CB 0.886 38.904 38.000 0.030 0.000 1.353 443 I HN 0.225 nan 8.210 nan 0.000 0.490 444 P HA -0.041 nan 4.420 nan 0.000 0.269 444 P C -0.166 177.163 177.300 0.049 0.000 1.215 444 P CA -0.165 62.962 63.100 0.045 0.000 0.780 444 P CB 0.434 32.160 31.700 0.045 0.000 0.898 445 F N 2.790 122.684 119.950 -0.093 0.000 2.629 445 F HA 0.037 4.562 4.527 -0.003 0.000 0.377 445 F C 0.645 176.341 175.800 -0.173 0.000 1.101 445 F CA 0.957 58.861 58.000 -0.160 0.000 1.301 445 F CB 0.057 38.918 39.000 -0.232 0.000 1.062 445 F HN 0.378 nan 8.300 nan 0.000 0.583 446 D N 2.966 122.897 120.400 -0.781 0.000 2.552 446 D HA 0.250 4.889 4.640 -0.002 0.000 0.239 446 D C -0.347 175.411 176.300 -0.902 0.000 1.139 446 D CA -0.583 53.086 54.000 -0.551 0.000 0.914 446 D CB 0.406 41.088 40.800 -0.196 0.000 1.461 446 D HN 0.306 nan 8.370 nan 0.000 0.462 447 F N -0.190 119.603 119.950 -0.262 0.000 2.811 447 F HA 0.197 4.723 4.527 -0.001 0.000 0.301 447 F C 1.910 177.632 175.800 -0.130 0.000 1.151 447 F CA 0.187 58.102 58.000 -0.142 0.000 1.412 447 F CB 0.067 39.092 39.000 0.041 0.000 1.113 447 F HN 0.404 nan 8.300 nan 0.000 0.579 448 E N 0.515 120.699 120.200 -0.026 0.000 2.045 448 E HA -0.100 4.249 4.350 -0.002 0.000 0.190 448 E C 2.289 178.835 176.600 -0.090 0.000 0.968 448 E CA 0.718 57.100 56.400 -0.031 0.000 0.813 448 E CB -0.092 29.596 29.700 -0.020 0.000 0.780 448 E HN 0.399 nan 8.360 nan 0.000 0.455 449 R N 0.774 121.175 120.500 -0.165 0.000 2.161 449 R HA 0.095 4.434 4.340 -0.002 0.000 0.213 449 R C 0.438 176.612 176.300 -0.211 0.000 1.055 449 R CA 0.335 56.341 56.100 -0.156 0.000 0.996 449 R CB -0.056 30.161 30.300 -0.139 0.000 0.901 449 R HN -0.080 nan 8.270 nan 0.000 0.456 450 R N 1.132 121.372 120.500 -0.434 0.000 3.336 450 R HA -0.143 4.196 4.340 -0.002 0.000 0.260 450 R C -0.917 175.261 176.300 -0.204 0.000 1.032 450 R CA 0.839 56.651 56.100 -0.480 0.000 0.693 450 R CB -1.337 28.894 30.300 -0.115 0.000 1.134 450 R HN 0.469 nan 8.270 nan 0.000 0.433 451 R N 0.250 120.586 120.500 -0.273 0.000 2.867 451 R HA 0.706 5.044 4.340 -0.002 0.000 0.268 451 R C -0.225 176.079 176.300 0.007 0.000 1.014 451 R CA -1.040 55.036 56.100 -0.040 0.000 0.946 451 R CB 1.713 31.991 30.300 -0.037 0.000 1.208 451 R HN 0.204 nan 8.270 nan 0.000 0.477 452 M N -1.180 118.482 119.600 0.104 0.000 2.433 452 M HA 0.599 5.078 4.480 -0.002 0.000 0.290 452 M C -1.413 174.913 176.300 0.043 0.000 1.173 452 M CA -0.639 54.720 55.300 0.098 0.000 0.905 452 M CB 2.614 35.320 32.600 0.177 0.000 1.692 452 M HN 0.332 nan 8.290 nan 0.000 0.462 453 S N 1.653 117.363 115.700 0.016 0.000 2.568 453 S HA 0.878 5.346 4.470 -0.002 0.000 0.293 453 S C -0.636 173.945 174.600 -0.032 0.000 1.089 453 S CA -0.783 57.410 58.200 -0.011 0.000 0.945 453 S CB 2.404 65.588 63.200 -0.027 0.000 1.077 453 S HN 0.849 nan 8.310 nan 0.000 0.485 454 V N -0.504 119.380 119.914 -0.050 0.000 2.864 454 V HA 0.928 5.047 4.120 -0.002 0.000 0.314 454 V C -0.974 175.026 176.094 -0.158 0.000 1.073 454 V CA -0.725 61.527 62.300 -0.080 0.000 0.956 454 V CB 1.632 33.454 31.823 -0.001 0.000 1.023 454 V HN 0.569 nan 8.190 nan 0.000 0.435 455 V N 3.733 123.497 119.914 -0.250 0.000 2.540 455 V HA 0.787 4.906 4.120 -0.002 0.000 0.302 455 V C -0.008 175.939 176.094 -0.246 0.000 1.035 455 V CA -0.066 62.029 62.300 -0.341 0.000 0.873 455 V CB 1.551 32.939 31.823 -0.724 0.000 0.992 455 V HN 1.206 nan 8.190 nan 0.000 0.428 456 V N 1.466 121.316 119.914 -0.108 0.000 3.102 456 V HA 1.095 5.214 4.120 -0.002 0.000 0.312 456 V C -0.345 175.899 176.094 0.250 0.000 1.135 456 V CA -0.930 61.403 62.300 0.055 0.000 1.022 456 V CB 1.986 33.943 31.823 0.223 0.000 1.056 456 V HN 1.311 nan 8.190 nan 0.000 0.436 457 A N 1.414 124.447 122.820 0.355 0.000 2.488 457 A HA 0.722 5.040 4.320 -0.002 0.000 0.295 457 A C 0.096 177.772 177.584 0.153 0.000 1.045 457 A CA 0.087 52.341 52.037 0.362 0.000 0.703 457 A CB 1.614 20.741 19.000 0.210 0.000 1.271 457 A HN 1.203 nan 8.150 nan 0.000 0.400 458 E N 1.175 121.275 120.200 -0.167 0.000 2.447 458 E HA 0.075 4.424 4.350 -0.002 0.000 0.195 458 E C 0.239 176.709 176.600 -0.216 0.000 1.028 458 E CA 0.753 56.846 56.400 -0.512 0.000 0.876 458 E CB -0.092 28.930 29.700 -1.130 0.000 0.885 458 E HN 0.681 nan 8.360 nan 0.000 0.500 459 N N -1.177 117.480 118.700 -0.071 0.000 2.732 459 N HA 0.147 4.886 4.740 -0.002 0.000 0.259 459 N C 0.006 175.528 175.510 0.020 0.000 1.402 459 N CA -0.607 52.417 53.050 -0.044 0.000 0.829 459 N CB 1.205 39.647 38.487 -0.075 0.000 1.495 459 N HN -0.248 nan 8.380 nan 0.000 0.511 460 T N -0.533 114.023 114.554 0.002 0.000 2.788 460 T HA -0.157 4.191 4.350 -0.002 0.000 0.268 460 T C 1.257 175.976 174.700 0.033 0.000 1.044 460 T CA 1.757 63.882 62.100 0.043 0.000 1.139 460 T CB -0.322 68.556 68.868 0.015 0.000 0.867 460 T HN 0.742 nan 8.240 nan 0.000 0.454 461 E N 0.894 121.048 120.200 -0.076 0.000 2.208 461 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 461 E C 0.099 176.672 176.600 -0.046 0.000 0.988 461 E CA 1.026 57.339 56.400 -0.146 0.000 0.828 461 E CB -0.190 29.326 29.700 -0.306 0.000 0.763 461 E HN 0.474 nan 8.360 nan 0.000 0.478 462 H N -0.276 118.781 119.070 -0.021 0.000 2.622 462 H HA 0.498 5.052 4.556 -0.003 0.000 0.363 462 H C -0.804 174.613 175.328 0.149 0.000 1.151 462 H CA -0.757 55.225 56.048 -0.111 0.000 1.184 462 H CB 1.087 30.748 29.762 -0.169 0.000 1.643 462 H HN 0.110 nan 8.280 nan 0.000 0.531 463 H N 0.925 120.022 119.070 0.044 0.000 2.524 463 H HA 0.282 4.837 4.556 -0.003 0.000 0.353 463 H C -0.548 174.847 175.328 0.112 0.000 1.136 463 H CA -0.871 55.246 56.048 0.114 0.000 1.193 463 H CB 2.648 32.486 29.762 0.127 0.000 1.558 463 H HN 0.314 nan 8.280 nan 0.000 0.515 464 Q N 3.113 123.094 119.800 0.302 0.000 2.341 464 Q HA 0.305 4.643 4.340 -0.002 0.000 0.268 464 Q C -1.713 174.305 176.000 0.029 0.000 1.013 464 Q CA -0.678 55.255 55.803 0.218 0.000 0.798 464 Q CB 1.077 29.898 28.738 0.139 0.000 1.253 464 Q HN 0.543 nan 8.270 nan 0.000 0.457 465 L N 4.609 125.838 121.223 0.010 0.000 2.305 465 L HA 0.637 4.976 4.340 -0.002 0.000 0.281 465 L C -1.280 175.566 176.870 -0.041 0.000 1.085 465 L CA -0.657 54.138 54.840 -0.075 0.000 0.813 465 L CB 0.955 42.980 42.059 -0.057 0.000 1.157 465 L HN 0.545 nan 8.230 nan 0.000 0.436 466 V N 5.157 125.038 119.914 -0.056 0.000 2.443 466 V HA 0.304 4.423 4.120 -0.002 0.000 0.293 466 V C -0.460 175.625 176.094 -0.016 0.000 1.021 466 V CA -0.615 61.665 62.300 -0.033 0.000 0.848 466 V CB 1.363 33.164 31.823 -0.037 0.000 0.998 466 V HN 0.899 nan 8.190 nan 0.000 0.424 467 C N 6.740 126.040 119.300 -0.000 0.000 2.456 467 C HA 0.899 5.358 4.460 -0.002 0.000 0.325 467 C C -0.276 174.733 174.990 0.031 0.000 1.217 467 C CA -0.552 58.474 59.018 0.014 0.000 1.687 467 C CB 0.899 28.648 27.740 0.015 0.000 2.270 467 C HN 1.067 nan 8.230 nan 0.000 0.499 468 K N 4.642 125.071 120.400 0.047 0.000 2.512 468 K HA 0.904 5.223 4.320 -0.002 0.000 0.263 468 K C -0.468 176.185 176.600 0.089 0.000 0.966 468 K CA -0.361 55.968 56.287 0.069 0.000 0.851 468 K CB 1.883 34.428 32.500 0.075 0.000 1.395 468 K HN 1.190 nan 8.250 nan 0.000 0.440 469 G N -0.068 108.792 108.800 0.102 0.000 2.321 469 G HA2 0.462 4.421 3.960 -0.002 0.000 0.296 469 G HA3 0.462 4.421 3.960 -0.002 0.000 0.296 469 G C -1.483 173.481 174.900 0.108 0.000 1.287 469 G CA -0.564 44.605 45.100 0.113 0.000 0.846 469 G HN 0.772 nan 8.290 nan 0.000 0.508 470 A N -0.648 122.232 122.820 0.099 0.000 2.448 470 A HA 0.500 4.818 4.320 -0.002 0.000 0.239 470 A C 1.724 179.353 177.584 0.074 0.000 1.080 470 A CA 0.616 52.703 52.037 0.084 0.000 0.779 470 A CB 0.361 19.403 19.000 0.070 0.000 1.026 470 A HN 1.777 nan 8.150 nan 0.000 0.499 471 L N 0.311 121.573 121.223 0.065 0.000 1.989 471 L HA -0.213 4.126 4.340 -0.002 0.000 0.211 471 L C 2.424 179.326 176.870 0.053 0.000 1.071 471 L CA 2.817 57.697 54.840 0.066 0.000 0.749 471 L CB -0.770 41.306 42.059 0.028 0.000 0.890 471 L HN 0.891 nan 8.230 nan 0.000 0.431 472 Q N -0.354 119.468 119.800 0.036 0.000 2.084 472 Q HA -0.220 4.118 4.340 -0.002 0.000 0.202 472 Q C 2.072 178.088 176.000 0.027 0.000 0.978 472 Q CA 1.907 57.726 55.803 0.028 0.000 0.844 472 Q CB -0.150 28.600 28.738 0.020 0.000 0.898 472 Q HN 0.559 nan 8.270 nan 0.000 0.426 473 E N -0.409 119.808 120.200 0.028 0.000 2.153 473 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 473 E C 1.658 178.272 176.600 0.023 0.000 0.988 473 E CA 0.948 57.359 56.400 0.018 0.000 0.811 473 E CB -0.103 29.605 29.700 0.012 0.000 0.746 473 E HN 0.354 nan 8.360 nan 0.000 0.466 474 I N 0.111 120.705 120.570 0.040 0.000 2.333 474 I HA -0.150 4.019 4.170 -0.002 0.000 0.246 474 I C 2.139 178.280 176.117 0.040 0.000 1.106 474 I CA 0.872 62.198 61.300 0.044 0.000 1.411 474 I CB -0.848 37.191 38.000 0.065 0.000 1.082 474 I HN 0.164 nan 8.210 nan 0.000 0.420 475 L N 0.809 122.059 121.223 0.045 0.000 2.081 475 L HA -0.262 4.076 4.340 -0.002 0.000 0.212 475 L C 2.148 179.033 176.870 0.025 0.000 1.080 475 L CA 1.240 56.103 54.840 0.038 0.000 0.754 475 L CB -0.818 41.263 42.059 0.038 0.000 0.893 475 L HN 0.304 nan 8.230 nan 0.000 0.433 476 N N -0.041 118.671 118.700 0.020 0.000 2.272 476 N HA -0.141 4.598 4.740 -0.002 0.000 0.185 476 N C 1.401 176.919 175.510 0.013 0.000 1.014 476 N CA 1.684 54.742 53.050 0.013 0.000 0.870 476 N CB -0.152 38.340 38.487 0.008 0.000 0.975 476 N HN 0.432 nan 8.380 nan 0.000 0.433 477 V N -4.003 115.920 119.914 0.016 0.000 3.380 477 V HA 0.378 4.497 4.120 -0.002 0.000 0.307 477 V C 0.309 176.415 176.094 0.020 0.000 1.434 477 V CA -0.681 61.629 62.300 0.016 0.000 1.075 477 V CB -0.595 31.237 31.823 0.015 0.000 0.954 477 V HN -0.036 nan 8.190 nan 0.000 0.444 478 C N 1.834 121.146 119.300 0.021 0.000 2.350 478 C HA 0.699 5.158 4.460 -0.002 0.000 0.348 478 C C 1.778 176.779 174.990 0.017 0.000 1.260 478 C CA 0.585 59.615 59.018 0.020 0.000 1.966 478 C CB 1.268 29.021 27.740 0.022 0.000 2.380 478 C HN 0.705 nan 8.230 nan 0.000 0.535 479 S N 1.065 116.775 115.700 0.017 0.000 2.559 479 S HA 0.164 4.632 4.470 -0.002 0.000 0.226 479 S C 0.152 174.760 174.600 0.012 0.000 1.030 479 S CA -0.126 58.083 58.200 0.014 0.000 0.956 479 S CB 0.174 63.383 63.200 0.015 0.000 0.900 479 S HN 0.818 nan 8.310 nan 0.000 0.510 480 Q N 0.439 120.246 119.800 0.013 0.000 2.496 480 Q HA 0.756 5.095 4.340 -0.002 0.000 0.286 480 Q C -1.368 174.636 176.000 0.006 0.000 1.103 480 Q CA -0.795 55.015 55.803 0.012 0.000 0.813 480 Q CB 2.037 30.785 28.738 0.016 0.000 1.444 480 Q HN 0.161 nan 8.270 nan 0.000 0.443 481 V N -0.101 119.816 119.914 0.005 0.000 3.012 481 V HA 0.482 4.601 4.120 -0.002 0.000 0.307 481 V C -1.312 174.793 176.094 0.018 0.000 1.166 481 V CA -0.790 61.509 62.300 -0.002 0.000 0.974 481 V CB 2.477 34.289 31.823 -0.019 0.000 1.040 481 V HN 0.712 nan 8.190 nan 0.000 0.428 482 R N 4.345 124.851 120.500 0.008 0.000 2.234 482 R HA 0.435 4.774 4.340 -0.002 0.000 0.324 482 R C -0.865 175.487 176.300 0.087 0.000 1.054 482 R CA -0.297 55.818 56.100 0.025 0.000 0.912 482 R CB 0.320 30.613 30.300 -0.012 0.000 1.030 482 R HN 0.935 nan 8.270 nan 0.000 0.455 483 H N 5.239 124.290 119.070 -0.033 0.000 2.924 483 H HA 0.111 4.667 4.556 0.001 0.000 0.333 483 H C -0.636 174.678 175.328 -0.024 0.000 0.979 483 H CA -0.665 55.366 56.048 -0.028 0.000 1.326 483 H CB 0.873 30.625 29.762 -0.018 0.000 1.600 483 H HN 0.771 nan 8.280 nan 0.000 0.520 484 N N 3.473 122.005 118.700 -0.281 0.000 2.714 484 N HA -0.184 4.555 4.740 -0.002 0.000 0.252 484 N C 0.975 176.409 175.510 -0.127 0.000 1.014 484 N CA 1.490 54.391 53.050 -0.249 0.000 0.735 484 N CB -1.397 36.864 38.487 -0.375 0.000 0.924 484 N HN 1.066 nan 8.380 nan 0.000 0.540 485 G N -0.867 107.887 108.800 -0.077 0.000 2.160 485 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.251 485 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.251 485 G C -0.213 174.667 174.900 -0.034 0.000 1.008 485 G CA 0.794 45.864 45.100 -0.050 0.000 0.724 485 G HN 0.716 nan 8.290 nan 0.000 0.514 486 E N -0.820 119.367 120.200 -0.022 0.000 2.293 486 E HA 0.605 4.954 4.350 -0.002 0.000 0.270 486 E C -0.168 176.443 176.600 0.020 0.000 0.879 486 E CA -1.144 55.255 56.400 -0.002 0.000 0.756 486 E CB 1.279 30.979 29.700 0.001 0.000 1.208 486 E HN 0.199 nan 8.360 nan 0.000 0.428 487 I N 4.664 125.243 120.570 0.016 0.000 2.312 487 I HA 0.243 4.412 4.170 -0.002 0.000 0.291 487 I C -0.106 176.028 176.117 0.029 0.000 1.031 487 I CA -0.507 60.806 61.300 0.022 0.000 1.293 487 I CB 0.809 38.818 38.000 0.015 0.000 1.403 487 I HN 0.259 nan 8.210 nan 0.000 0.484 488 V N 4.509 124.445 119.914 0.037 0.000 3.102 488 V HA 0.692 4.811 4.120 -0.002 0.000 0.312 488 V C -2.837 173.270 176.094 0.021 0.000 1.135 488 V CA -2.797 59.524 62.300 0.034 0.000 1.022 488 V CB 1.709 33.565 31.823 0.055 0.000 1.056 488 V HN 0.374 nan 8.190 nan 0.000 0.436 489 P HA 0.191 nan 4.420 nan 0.000 0.267 489 P C -0.281 177.018 177.300 -0.000 0.000 1.200 489 P CA 0.009 63.114 63.100 0.009 0.000 0.772 489 P CB 0.370 32.075 31.700 0.008 0.000 0.855 490 L N 3.465 124.688 121.223 -0.001 0.000 2.399 490 L HA 0.124 4.463 4.340 -0.002 0.000 0.257 490 L C 0.273 177.138 176.870 -0.007 0.000 1.236 490 L CA -0.354 54.482 54.840 -0.008 0.000 1.144 490 L CB -0.824 41.236 42.059 0.001 0.000 1.379 490 L HN 0.416 nan 8.230 nan 0.000 0.414 491 D N -0.271 120.121 120.400 -0.014 0.000 2.511 491 D HA 0.025 4.664 4.640 -0.002 0.000 0.276 491 D C 0.685 176.977 176.300 -0.013 0.000 1.220 491 D CA -0.555 53.439 54.000 -0.010 0.000 1.077 491 D CB 0.611 41.407 40.800 -0.007 0.000 1.126 491 D HN 0.115 nan 8.370 nan 0.000 0.583 492 D N -0.834 119.560 120.400 -0.009 0.000 2.117 492 D HA -0.101 4.538 4.640 -0.002 0.000 0.197 492 D C 2.011 178.302 176.300 -0.015 0.000 0.987 492 D CA 0.873 54.867 54.000 -0.009 0.000 0.829 492 D CB 0.052 40.849 40.800 -0.005 0.000 0.961 492 D HN 0.384 nan 8.370 nan 0.000 0.460 493 I N 0.558 121.116 120.570 -0.020 0.000 2.315 493 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 493 I C 2.441 178.528 176.117 -0.051 0.000 1.117 493 I CA 0.598 61.881 61.300 -0.028 0.000 1.404 493 I CB -0.067 37.919 38.000 -0.024 0.000 1.071 493 I HN 0.011 nan 8.210 nan 0.000 0.419 494 M N -0.369 119.191 119.600 -0.067 0.000 2.132 494 M HA -0.162 4.317 4.480 -0.002 0.000 0.263 494 M C 2.411 178.683 176.300 -0.047 0.000 1.065 494 M CA 1.571 56.813 55.300 -0.096 0.000 1.122 494 M CB -1.169 31.370 32.600 -0.102 0.000 1.365 494 M HN 0.237 nan 8.290 nan 0.000 0.411 495 L N 0.583 121.792 121.223 -0.024 0.000 2.079 495 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 495 L C 2.508 179.375 176.870 -0.004 0.000 1.081 495 L CA 1.842 56.679 54.840 -0.004 0.000 0.752 495 L CB -0.579 41.479 42.059 -0.001 0.000 0.896 495 L HN 0.205 nan 8.230 nan 0.000 0.433 496 R N -0.549 119.944 120.500 -0.011 0.000 2.081 496 R HA -0.205 4.134 4.340 -0.002 0.000 0.235 496 R C 2.334 178.629 176.300 -0.008 0.000 1.131 496 R CA 1.682 57.777 56.100 -0.009 0.000 0.960 496 R CB -0.305 29.989 30.300 -0.010 0.000 0.856 496 R HN 0.374 nan 8.270 nan 0.000 0.436 497 K N 1.111 121.503 120.400 -0.013 0.000 2.026 497 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 497 K C 1.980 178.595 176.600 0.026 0.000 1.048 497 K CA 1.392 57.678 56.287 -0.003 0.000 0.929 497 K CB -0.101 32.380 32.500 -0.032 0.000 0.713 497 K HN 0.062 nan 8.250 nan 0.000 0.439 498 I N 1.251 121.846 120.570 0.042 0.000 2.226 498 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 498 I C 2.614 178.734 176.117 0.006 0.000 1.100 498 I CA 1.341 62.699 61.300 0.095 0.000 1.374 498 I CB -0.280 37.793 38.000 0.123 0.000 1.057 498 I HN 0.262 nan 8.210 nan 0.000 0.413 499 K N 1.133 121.529 120.400 -0.005 0.000 2.063 499 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 499 K C 2.357 178.933 176.600 -0.040 0.000 1.048 499 K CA 1.468 57.738 56.287 -0.028 0.000 0.928 499 K CB -0.022 32.468 32.500 -0.015 0.000 0.713 499 K HN 0.206 nan 8.250 nan 0.000 0.442 500 R N 0.071 120.557 120.500 -0.025 0.000 2.073 500 R HA -0.094 4.245 4.340 -0.002 0.000 0.234 500 R C 2.340 178.617 176.300 -0.039 0.000 1.134 500 R CA 1.503 57.589 56.100 -0.024 0.000 0.952 500 R CB -0.319 29.976 30.300 -0.009 0.000 0.850 500 R HN 0.071 nan 8.270 nan 0.000 0.433 501 V N 0.804 120.695 119.914 -0.038 0.000 2.295 501 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 501 V C 2.575 178.574 176.094 -0.158 0.000 1.049 501 V CA 2.358 64.624 62.300 -0.057 0.000 1.024 501 V CB -0.790 31.048 31.823 0.025 0.000 0.648 501 V HN 0.579 nan 8.190 nan 0.000 0.447 502 T N -2.639 111.763 114.554 -0.253 0.000 2.904 502 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 502 T C 1.544 176.148 174.700 -0.160 0.000 1.059 502 T CA 1.349 63.261 62.100 -0.314 0.000 1.137 502 T CB -0.401 68.234 68.868 -0.389 0.000 0.879 502 T HN 0.365 nan 8.240 nan 0.000 0.467 503 D N 1.467 121.804 120.400 -0.105 0.000 2.144 503 D HA -0.042 4.597 4.640 -0.002 0.000 0.199 503 D C 2.312 178.579 176.300 -0.055 0.000 0.984 503 D CA 1.430 55.392 54.000 -0.064 0.000 0.834 503 D CB -0.643 40.131 40.800 -0.044 0.000 0.955 503 D HN 0.422 nan 8.370 nan 0.000 0.465 504 T N 0.938 115.457 114.554 -0.058 0.000 2.737 504 T HA -0.055 4.294 4.350 -0.002 0.000 0.265 504 T C 2.237 176.910 174.700 -0.046 0.000 1.038 504 T CA 0.506 62.580 62.100 -0.043 0.000 1.144 504 T CB -0.265 68.581 68.868 -0.036 0.000 0.866 504 T HN 0.112 nan 8.240 nan 0.000 0.434 505 L N 1.227 122.408 121.223 -0.070 0.000 2.012 505 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 505 L C 2.663 179.508 176.870 -0.041 0.000 1.073 505 L CA 1.108 55.911 54.840 -0.062 0.000 0.748 505 L CB -0.622 41.376 42.059 -0.101 0.000 0.891 505 L HN 0.244 nan 8.230 nan 0.000 0.431 506 N N 0.119 118.790 118.700 -0.048 0.000 2.120 506 N HA -0.149 4.590 4.740 -0.002 0.000 0.188 506 N C 1.907 177.408 175.510 -0.016 0.000 1.024 506 N CA 1.152 54.186 53.050 -0.026 0.000 0.852 506 N CB -0.211 38.258 38.487 -0.030 0.000 1.003 506 N HN 0.330 nan 8.380 nan 0.000 0.424 507 R N 0.687 121.175 120.500 -0.020 0.000 2.152 507 R HA -0.020 4.319 4.340 -0.002 0.000 0.232 507 R C 1.334 177.629 176.300 -0.008 0.000 1.117 507 R CA 0.787 56.879 56.100 -0.013 0.000 0.981 507 R CB 0.017 30.308 30.300 -0.015 0.000 0.870 507 R HN 0.277 nan 8.270 nan 0.000 0.451 508 Q N -0.685 119.109 119.800 -0.010 0.000 2.403 508 Q HA 0.072 4.411 4.340 -0.002 0.000 0.203 508 Q C 0.966 176.967 176.000 0.003 0.000 0.932 508 Q CA 0.788 56.588 55.803 -0.005 0.000 0.945 508 Q CB 1.020 29.753 28.738 -0.009 0.000 1.045 508 Q HN 0.568 nan 8.270 nan 0.000 0.511 509 G N 0.796 109.599 108.800 0.005 0.000 2.132 509 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.234 509 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.234 509 G C -0.133 174.783 174.900 0.027 0.000 0.989 509 G CA -0.073 45.036 45.100 0.015 0.000 0.676 509 G HN 0.271 nan 8.290 nan 0.000 0.522 510 L N 0.077 121.314 121.223 0.024 0.000 2.312 510 L HA 0.663 5.002 4.340 -0.002 0.000 0.281 510 L C 0.875 177.783 176.870 0.063 0.000 1.070 510 L CA -1.216 53.650 54.840 0.044 0.000 0.805 510 L CB 1.259 43.329 42.059 0.018 0.000 1.174 510 L HN 0.171 nan 8.230 nan 0.000 0.434 511 R N 2.322 122.898 120.500 0.126 0.000 2.298 511 R HA 0.460 4.798 4.340 -0.002 0.000 0.310 511 R C -1.349 175.080 176.300 0.214 0.000 1.068 511 R CA -0.220 55.975 56.100 0.159 0.000 0.957 511 R CB 0.849 31.258 30.300 0.183 0.000 1.003 511 R HN 0.381 nan 8.270 nan 0.000 0.454 512 V N 5.725 125.721 119.914 0.136 0.000 2.417 512 V HA 0.447 4.566 4.120 -0.002 0.000 0.291 512 V C -0.645 175.546 176.094 0.162 0.000 1.024 512 V CA -0.782 61.581 62.300 0.106 0.000 0.861 512 V CB 1.861 33.672 31.823 -0.020 0.000 0.985 512 V HN 0.549 nan 8.190 nan 0.000 0.436 513 V N 4.141 124.187 119.914 0.221 0.000 2.444 513 V HA 0.754 4.873 4.120 -0.002 0.000 0.294 513 V C 0.368 176.592 176.094 0.217 0.000 1.022 513 V CA -0.571 61.863 62.300 0.223 0.000 0.850 513 V CB 1.734 33.742 31.823 0.309 0.000 0.992 513 V HN 0.986 nan 8.190 nan 0.000 0.426 514 A N 4.716 127.654 122.820 0.197 0.000 2.293 514 A HA 0.843 5.161 4.320 -0.002 0.000 0.302 514 A C -0.557 177.101 177.584 0.124 0.000 1.119 514 A CA -0.448 51.721 52.037 0.220 0.000 0.823 514 A CB 1.189 20.327 19.000 0.231 0.000 1.097 514 A HN 0.708 nan 8.150 nan 0.000 0.491 515 V N 0.979 120.934 119.914 0.068 0.000 2.487 515 V HA 0.720 4.839 4.120 -0.002 0.000 0.298 515 V C 0.242 176.337 176.094 0.001 0.000 1.028 515 V CA -0.006 62.312 62.300 0.031 0.000 0.860 515 V CB 1.153 32.986 31.823 0.016 0.000 0.991 515 V HN 1.323 nan 8.190 nan 0.000 0.427 516 A N 3.471 126.296 122.820 0.009 0.000 2.498 516 A HA 1.018 5.337 4.320 -0.002 0.000 0.298 516 A C -0.232 177.352 177.584 0.001 0.000 1.075 516 A CA -0.277 51.762 52.037 0.002 0.000 0.714 516 A CB 2.291 21.300 19.000 0.015 0.000 1.299 516 A HN 0.965 nan 8.150 nan 0.000 0.407 517 T N -1.125 113.430 114.554 0.002 0.000 2.865 517 T HA 0.807 5.155 4.350 -0.002 0.000 0.294 517 T C -0.808 173.913 174.700 0.036 0.000 1.119 517 T CA -0.792 61.313 62.100 0.008 0.000 1.007 517 T CB 1.874 70.737 68.868 -0.008 0.000 1.225 517 T HN 0.826 nan 8.240 nan 0.000 0.515 518 K N 0.533 120.970 120.400 0.063 0.000 2.550 518 K HA 0.463 4.782 4.320 -0.002 0.000 0.252 518 K C -2.261 174.442 176.600 0.171 0.000 0.943 518 K CA -0.823 55.524 56.287 0.099 0.000 0.806 518 K CB 1.984 34.533 32.500 0.082 0.000 1.289 518 K HN 0.702 nan 8.250 nan 0.000 0.435 519 Y N 5.341 125.655 120.300 0.024 0.000 2.328 519 Y HA 0.524 5.074 4.550 -0.000 0.000 0.337 519 Y C -1.280 174.630 175.900 0.018 0.000 1.008 519 Y CA -0.501 57.618 58.100 0.030 0.000 1.129 519 Y CB 0.688 39.154 38.460 0.009 0.000 1.185 519 Y HN 0.469 nan 8.280 nan 0.000 0.476 520 L N 7.746 128.791 121.223 -0.298 0.000 2.350 520 L HA 0.618 4.957 4.340 -0.002 0.000 0.260 520 L C -2.435 174.250 176.870 -0.308 0.000 1.015 520 L CA -2.342 52.386 54.840 -0.186 0.000 0.821 520 L CB 2.826 44.913 42.059 0.048 0.000 1.370 520 L HN 0.465 nan 8.230 nan 0.000 0.416 521 P HA 0.194 nan 4.420 nan 0.000 0.276 521 P C -0.829 176.308 177.300 -0.271 0.000 1.244 521 P CA -0.392 62.615 63.100 -0.155 0.000 0.801 521 P CB 0.989 32.632 31.700 -0.096 0.000 1.006 522 A N 3.046 125.639 122.820 -0.379 0.000 2.466 522 A HA 0.318 4.637 4.320 -0.002 0.000 0.238 522 A C 0.698 178.084 177.584 -0.331 0.000 1.074 522 A CA 0.071 51.666 52.037 -0.737 0.000 0.774 522 A CB -0.255 18.498 19.000 -0.412 0.000 1.015 522 A HN 0.705 nan 8.150 nan 0.000 0.498 523 R N 0.243 120.613 120.500 -0.216 0.000 2.837 523 R HA 0.614 4.952 4.340 -0.002 0.000 0.271 523 R C 0.003 176.298 176.300 -0.008 0.000 0.993 523 R CA -0.623 55.417 56.100 -0.101 0.000 0.931 523 R CB 1.012 31.207 30.300 -0.174 0.000 1.206 523 R HN 0.501 nan 8.270 nan 0.000 0.474 524 E N 1.321 121.504 120.200 -0.028 0.000 2.086 524 E HA 0.115 4.463 4.350 -0.002 0.000 0.190 524 E C 0.724 177.320 176.600 -0.007 0.000 0.975 524 E CA 1.325 57.724 56.400 -0.000 0.000 0.813 524 E CB -0.365 29.329 29.700 -0.011 0.000 0.768 524 E HN 0.730 nan 8.360 nan 0.000 0.457 525 G N 0.151 108.918 108.800 -0.055 0.000 2.651 525 G HA2 0.075 4.034 3.960 -0.002 0.000 0.260 525 G HA3 0.075 4.034 3.960 -0.002 0.000 0.260 525 G C -0.315 174.535 174.900 -0.083 0.000 1.216 525 G CA -0.446 44.613 45.100 -0.067 0.000 0.913 525 G HN 0.069 nan 8.290 nan 0.000 0.535 526 D N -1.068 119.300 120.400 -0.053 0.000 2.361 526 D HA 0.227 4.865 4.640 -0.002 0.000 0.239 526 D C -0.284 175.960 176.300 -0.093 0.000 1.200 526 D CA 0.548 54.547 54.000 -0.003 0.000 0.915 526 D CB 0.437 41.252 40.800 0.024 0.000 1.170 526 D HN 0.246 nan 8.370 nan 0.000 0.444 527 Y N 0.164 120.476 120.300 0.020 0.000 2.335 527 Y HA 0.305 4.853 4.550 -0.003 0.000 0.323 527 Y C 0.844 176.750 175.900 0.009 0.000 1.224 527 Y CA -0.126 57.986 58.100 0.020 0.000 1.241 527 Y CB 1.042 39.514 38.460 0.020 0.000 1.235 527 Y HN 0.085 nan 8.280 nan 0.000 0.492 528 Q N 0.657 120.543 119.800 0.144 0.000 2.484 528 Q HA 0.421 4.759 4.340 -0.002 0.000 0.285 528 Q C 0.613 176.657 176.000 0.074 0.000 1.097 528 Q CA -1.070 54.778 55.803 0.076 0.000 0.802 528 Q CB 2.086 30.842 28.738 0.029 0.000 1.444 528 Q HN 0.618 nan 8.270 nan 0.000 0.429 529 R N 0.292 120.815 120.500 0.039 0.000 2.117 529 R HA -0.222 4.117 4.340 -0.002 0.000 0.243 529 R C 1.875 178.190 176.300 0.025 0.000 1.143 529 R CA 1.853 57.966 56.100 0.021 0.000 0.968 529 R CB -0.430 29.869 30.300 -0.003 0.000 0.863 529 R HN 0.718 nan 8.270 nan 0.000 0.444 530 A N 1.146 123.981 122.820 0.024 0.000 2.070 530 A HA -0.172 4.146 4.320 -0.002 0.000 0.220 530 A C 1.323 178.930 177.584 0.038 0.000 1.159 530 A CA 1.520 53.570 52.037 0.022 0.000 0.656 530 A CB -0.248 18.759 19.000 0.012 0.000 0.800 530 A HN 0.218 nan 8.150 nan 0.000 0.453 531 D N 0.265 120.705 120.400 0.066 0.000 2.312 531 D HA -0.053 4.586 4.640 -0.002 0.000 0.211 531 D C 0.129 176.482 176.300 0.088 0.000 0.964 531 D CA 0.517 54.580 54.000 0.104 0.000 0.877 531 D CB -0.112 40.820 40.800 0.220 0.000 0.924 531 D HN 0.613 nan 8.370 nan 0.000 0.515 532 E N 1.095 121.331 120.200 0.060 0.000 1.814 532 E HA 0.187 4.536 4.350 -0.002 0.000 0.264 532 E C -0.238 176.380 176.600 0.031 0.000 1.179 532 E CA -0.192 56.232 56.400 0.040 0.000 0.972 532 E CB 0.201 29.914 29.700 0.022 0.000 1.077 532 E HN 0.034 nan 8.360 nan 0.000 0.417 533 S N 1.830 117.552 115.700 0.036 0.000 2.558 533 S HA 0.169 4.638 4.470 -0.002 0.000 0.277 533 S C -0.497 174.122 174.600 0.032 0.000 1.143 533 S CA -1.096 57.122 58.200 0.029 0.000 0.865 533 S CB 1.344 64.560 63.200 0.026 0.000 1.102 533 S HN 0.374 nan 8.310 nan 0.000 0.454 534 D N 0.712 121.127 120.400 0.026 0.000 2.751 534 D HA -0.125 4.513 4.640 -0.002 0.000 0.233 534 D C -0.018 176.301 176.300 0.031 0.000 1.149 534 D CA 0.970 54.986 54.000 0.026 0.000 0.682 534 D CB -1.124 39.692 40.800 0.027 0.000 1.068 534 D HN 0.616 nan 8.370 nan 0.000 0.429 535 L N -0.218 121.022 121.223 0.029 0.000 2.466 535 L HA 0.344 4.682 4.340 -0.002 0.000 0.257 535 L C 1.263 178.147 176.870 0.023 0.000 1.189 535 L CA -0.377 54.480 54.840 0.029 0.000 0.813 535 L CB 0.495 42.569 42.059 0.026 0.000 1.118 535 L HN -0.079 nan 8.230 nan 0.000 0.471 536 I N 2.356 122.937 120.570 0.019 0.000 2.328 536 I HA 0.149 4.318 4.170 -0.002 0.000 0.287 536 I C -0.230 175.884 176.117 -0.004 0.000 1.012 536 I CA -0.611 60.695 61.300 0.009 0.000 1.195 536 I CB 1.502 39.507 38.000 0.010 0.000 1.350 536 I HN 0.308 nan 8.210 nan 0.000 0.464 537 L N 7.385 128.603 121.223 -0.009 0.000 2.477 537 L HA 0.115 4.454 4.340 -0.002 0.000 0.272 537 L C 1.204 178.034 176.870 -0.066 0.000 1.157 537 L CA 0.882 55.706 54.840 -0.027 0.000 0.889 537 L CB 0.174 42.224 42.059 -0.014 0.000 1.158 537 L HN 0.537 nan 8.230 nan 0.000 0.473 538 E N 3.789 123.935 120.200 -0.090 0.000 2.216 538 E HA 0.303 4.651 4.350 -0.002 0.000 0.192 538 E C 0.815 177.286 176.600 -0.216 0.000 0.973 538 E CA 0.725 57.056 56.400 -0.115 0.000 0.851 538 E CB 0.543 30.192 29.700 -0.084 0.000 0.804 538 E HN 0.905 nan 8.360 nan 0.000 0.477 539 G N -0.141 108.452 108.800 -0.346 0.000 2.334 539 G HA2 0.150 4.109 3.960 -0.002 0.000 0.249 539 G HA3 0.150 4.109 3.960 -0.002 0.000 0.249 539 G C -1.818 172.678 174.900 -0.672 0.000 1.327 539 G CA -0.735 43.912 45.100 -0.755 0.000 0.979 539 G HN 0.053 nan 8.290 nan 0.000 0.471 540 Y N -0.374 119.931 120.300 0.008 0.000 2.562 540 Y HA 0.735 5.285 4.550 -0.001 0.000 0.345 540 Y C 0.352 176.244 175.900 -0.014 0.000 1.045 540 Y CA -1.269 56.834 58.100 0.005 0.000 1.028 540 Y CB 1.636 40.095 38.460 -0.001 0.000 1.297 540 Y HN 0.761 nan 8.280 nan 0.000 0.463 541 I N 0.281 120.928 120.570 0.129 0.000 2.493 541 I HA 1.037 5.206 4.170 -0.002 0.000 0.298 541 I C -0.742 175.255 176.117 -0.200 0.000 0.998 541 I CA -1.019 60.240 61.300 -0.068 0.000 1.137 541 I CB 2.011 39.934 38.000 -0.129 0.000 1.310 541 I HN 0.700 nan 8.210 nan 0.000 0.445 542 A N 5.318 127.917 122.820 -0.368 0.000 2.386 542 A HA 0.873 5.192 4.320 -0.002 0.000 0.311 542 A C -1.435 175.861 177.584 -0.480 0.000 1.068 542 A CA -0.444 51.423 52.037 -0.283 0.000 0.743 542 A CB 1.161 20.105 19.000 -0.092 0.000 1.258 542 A HN 0.661 nan 8.150 nan 0.000 0.429 543 F N 0.764 120.736 119.950 0.037 0.000 2.532 543 F HA 0.680 5.206 4.527 -0.001 0.000 0.321 543 F C -0.343 175.469 175.800 0.020 0.000 1.089 543 F CA -0.821 57.198 58.000 0.031 0.000 0.926 543 F CB 2.166 41.181 39.000 0.025 0.000 1.168 543 F HN 0.435 nan 8.300 nan 0.000 0.459 544 L N 2.922 124.266 121.223 0.202 0.000 2.346 544 L HA 0.518 4.856 4.340 -0.002 0.000 0.276 544 L C -0.712 176.222 176.870 0.108 0.000 1.006 544 L CA -0.508 54.403 54.840 0.118 0.000 0.817 544 L CB 1.115 43.217 42.059 0.072 0.000 1.272 544 L HN 0.665 nan 8.230 nan 0.000 0.421 545 D N 0.000 120.444 120.400 0.073 0.000 6.856 545 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 545 D CA 0.000 54.029 54.000 0.049 0.000 0.868 545 D CB 0.000 40.818 40.800 0.030 0.000 0.688 545 D HN 0.000 nan 8.370 nan 0.000 0.683