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 2qxs_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYXXXX XXXXASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYXXXXXX XXXLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKXKNVVP SYDLLLEMLD AHR 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.883 176.870 0.021 0.000 1.165 306 L CA 0.000 54.850 54.840 0.016 0.000 0.813 306 L CB 0.000 42.065 42.059 0.009 0.000 0.961 307 A N 0.835 123.678 122.820 0.039 0.000 1.972 307 A HA 0.081 4.400 4.320 -0.000 0.000 0.219 307 A C 1.937 179.528 177.584 0.012 0.000 1.169 307 A CA 2.043 54.098 52.037 0.030 0.000 0.635 307 A CB -0.899 18.134 19.000 0.055 0.000 0.810 307 A HN 0.485 nan 8.150 nan 0.000 0.446 308 L N 0.437 121.674 121.223 0.022 0.000 2.599 308 L HA -0.019 4.321 4.340 -0.000 0.000 0.230 308 L C 2.240 179.108 176.870 -0.004 0.000 1.141 308 L CA 0.897 55.738 54.840 0.002 0.000 0.877 308 L CB -0.077 41.989 42.059 0.013 0.000 1.009 308 L HN 0.566 nan 8.230 nan 0.000 0.447 309 S N -1.139 114.560 115.700 -0.002 0.000 2.535 309 S HA 0.170 4.640 4.470 -0.000 0.000 0.214 309 S C 0.758 175.348 174.600 -0.016 0.000 0.980 309 S CA -0.456 57.739 58.200 -0.008 0.000 0.907 309 S CB -0.112 63.086 63.200 -0.004 0.000 0.790 309 S HN 0.197 nan 8.310 nan 0.000 0.510 310 L N 3.579 124.791 121.223 -0.018 0.000 2.514 310 L HA 0.157 4.496 4.340 -0.000 0.000 0.280 310 L C 1.212 178.057 176.870 -0.041 0.000 1.223 310 L CA -0.078 54.746 54.840 -0.025 0.000 0.864 310 L CB 0.199 42.244 42.059 -0.023 0.000 1.118 310 L HN 0.366 nan 8.230 nan 0.000 0.494 311 T N -0.259 114.264 114.554 -0.050 0.000 2.788 311 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 311 T C 1.203 175.842 174.700 -0.103 0.000 1.007 311 T CA -0.249 61.800 62.100 -0.086 0.000 1.005 311 T CB 1.406 70.221 68.868 -0.088 0.000 1.012 311 T HN 0.644 nan 8.240 nan 0.000 0.530 312 A N 0.894 123.603 122.820 -0.186 0.000 1.908 312 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 312 A C 2.062 179.600 177.584 -0.076 0.000 1.181 312 A CA 1.794 53.727 52.037 -0.173 0.000 0.627 312 A CB -1.069 17.701 19.000 -0.384 0.000 0.818 312 A HN 0.911 nan 8.150 nan 0.000 0.445 313 D N -0.522 119.829 120.400 -0.081 0.000 2.144 313 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 313 D C 2.183 178.487 176.300 0.008 0.000 0.984 313 D CA 1.475 55.488 54.000 0.021 0.000 0.834 313 D CB -0.369 40.456 40.800 0.043 0.000 0.955 313 D HN 0.651 nan 8.370 nan 0.000 0.465 314 Q N -0.490 119.301 119.800 -0.015 0.000 2.172 314 Q HA -0.088 4.251 4.340 -0.000 0.000 0.200 314 Q C 2.050 178.044 176.000 -0.009 0.000 0.964 314 Q CA 0.752 56.550 55.803 -0.009 0.000 0.855 314 Q CB -0.061 28.668 28.738 -0.015 0.000 0.918 314 Q HN 0.164 nan 8.270 nan 0.000 0.444 315 M N 0.187 119.777 119.600 -0.017 0.000 2.086 315 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 315 M C 1.915 178.213 176.300 -0.004 0.000 1.067 315 M CA 1.495 56.785 55.300 -0.017 0.000 1.116 315 M CB -0.286 32.300 32.600 -0.024 0.000 1.348 315 M HN -0.002 nan 8.290 nan 0.000 0.407 316 V N -0.410 119.509 119.914 0.008 0.000 2.287 316 V HA -0.275 3.844 4.120 -0.000 0.000 0.248 316 V C 2.355 178.462 176.094 0.021 0.000 1.053 316 V CA 2.160 64.471 62.300 0.018 0.000 1.027 316 V CB -1.143 30.703 31.823 0.037 0.000 0.646 316 V HN 0.556 nan 8.190 nan 0.000 0.447 317 S N 0.054 115.768 115.700 0.022 0.000 2.368 317 S HA -0.176 4.293 4.470 -0.000 0.000 0.225 317 S C 2.230 176.844 174.600 0.023 0.000 1.030 317 S CA 1.397 59.612 58.200 0.025 0.000 0.999 317 S CB -0.534 62.680 63.200 0.022 0.000 0.844 317 S HN 0.659 nan 8.310 nan 0.000 0.459 318 A N 1.595 124.422 122.820 0.012 0.000 1.883 318 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 318 A C 2.130 179.723 177.584 0.014 0.000 1.186 318 A CA 1.337 53.377 52.037 0.006 0.000 0.624 318 A CB -0.802 18.191 19.000 -0.011 0.000 0.822 318 A HN 0.460 nan 8.150 nan 0.000 0.444 319 L N -0.839 120.394 121.223 0.016 0.000 2.056 319 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 319 L C 2.571 179.491 176.870 0.084 0.000 1.078 319 L CA 0.916 55.783 54.840 0.046 0.000 0.749 319 L CB -0.542 41.533 42.059 0.027 0.000 0.901 319 L HN 0.366 nan 8.230 nan 0.000 0.433 320 L N -0.419 120.838 121.223 0.058 0.000 2.046 320 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 320 L C 2.079 178.998 176.870 0.083 0.000 1.077 320 L CA 1.048 55.929 54.840 0.068 0.000 0.747 320 L CB -0.555 41.537 42.059 0.054 0.000 0.896 320 L HN 0.258 nan 8.230 nan 0.000 0.432 321 D N 0.061 120.503 120.400 0.070 0.000 2.264 321 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 321 D C 2.013 178.369 176.300 0.093 0.000 0.966 321 D CA 1.195 55.236 54.000 0.069 0.000 0.864 321 D CB 0.103 40.932 40.800 0.048 0.000 0.933 321 D HN 0.299 nan 8.370 nan 0.000 0.499 322 A N 0.433 123.326 122.820 0.121 0.000 2.218 322 A HA -0.027 4.293 4.320 -0.000 0.000 0.209 322 A C 0.909 178.691 177.584 0.330 0.000 1.168 322 A CA 0.080 52.228 52.037 0.184 0.000 0.804 322 A CB 0.035 19.107 19.000 0.119 0.000 0.834 322 A HN -0.073 nan 8.150 nan 0.000 0.482 323 E N 1.910 122.251 120.200 0.234 0.000 2.465 323 E HA 0.118 4.468 4.350 -0.000 0.000 0.260 323 E C -2.088 174.589 176.600 0.128 0.000 0.980 323 E CA -1.095 55.401 56.400 0.159 0.000 0.927 323 E CB 0.399 30.165 29.700 0.110 0.000 0.934 323 E HN 0.388 nan 8.360 nan 0.000 0.459 324 P HA 0.235 nan 4.420 nan 0.000 0.274 324 P C -2.345 174.960 177.300 0.010 0.000 1.246 324 P CA -1.108 62.034 63.100 0.070 0.000 0.795 324 P CB -0.220 31.505 31.700 0.043 0.000 1.006 325 P HA 0.309 nan 4.420 nan 0.000 0.274 325 P C -0.267 176.979 177.300 -0.090 0.000 1.246 325 P CA -0.210 62.841 63.100 -0.082 0.000 0.795 325 P CB 0.647 32.251 31.700 -0.160 0.000 1.006 326 I N 1.107 121.645 120.570 -0.053 0.000 2.312 326 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 326 I C 0.656 176.729 176.117 -0.073 0.000 1.031 326 I CA -0.517 60.741 61.300 -0.070 0.000 1.293 326 I CB 0.295 38.249 38.000 -0.077 0.000 1.403 326 I HN 0.081 nan 8.210 nan 0.000 0.484 327 L N 6.175 127.353 121.223 -0.076 0.000 2.416 327 L HA 0.409 4.749 4.340 -0.000 0.000 0.262 327 L C -0.729 176.110 176.870 -0.051 0.000 1.093 327 L CA -0.747 54.094 54.840 0.001 0.000 0.801 327 L CB 0.625 42.694 42.059 0.017 0.000 1.191 327 L HN 0.366 nan 8.230 nan 0.000 0.459 328 Y N -0.271 120.023 120.300 -0.010 0.000 2.419 328 Y HA 0.210 4.760 4.550 -0.001 0.000 0.328 328 Y C 0.690 176.597 175.900 0.013 0.000 1.162 328 Y CA -0.125 57.968 58.100 -0.011 0.000 1.174 328 Y CB 1.918 40.347 38.460 -0.052 0.000 1.228 328 Y HN 0.488 nan 8.280 nan 0.000 0.473 329 S N 1.356 117.152 115.700 0.161 0.000 2.562 329 S HA 0.045 4.514 4.470 -0.000 0.000 0.281 329 S C -0.250 174.433 174.600 0.138 0.000 1.333 329 S CA -0.527 57.784 58.200 0.184 0.000 1.052 329 S CB 0.139 63.522 63.200 0.305 0.000 0.884 329 S HN 0.662 nan 8.310 nan 0.000 0.506 330 E N 3.347 123.639 120.200 0.153 0.000 2.052 330 E HA 0.420 4.770 4.350 -0.000 0.000 0.283 330 E C -0.865 175.852 176.600 0.195 0.000 1.071 330 E CA -0.233 56.227 56.400 0.100 0.000 0.851 330 E CB 0.405 30.155 29.700 0.084 0.000 1.066 330 E HN 0.637 nan 8.360 nan 0.000 0.396 341 S N 0.150 115.820 115.700 -0.050 0.000 2.356 341 S HA -0.206 4.263 4.470 -0.000 0.000 0.223 341 S C 1.936 176.488 174.600 -0.080 0.000 1.032 341 S CA 1.967 60.130 58.200 -0.062 0.000 1.005 341 S CB -0.573 62.583 63.200 -0.073 0.000 0.867 341 S HN 0.575 nan 8.310 nan 0.000 0.449 342 M N 1.515 121.061 119.600 -0.090 0.000 2.082 342 M HA 0.018 4.498 4.480 -0.000 0.000 0.258 342 M C 2.079 178.313 176.300 -0.110 0.000 1.069 342 M CA 1.663 56.896 55.300 -0.112 0.000 1.102 342 M CB -0.871 31.667 32.600 -0.103 0.000 1.336 342 M HN 0.211 nan 8.290 nan 0.000 0.404 343 M N -0.688 118.863 119.600 -0.082 0.000 2.175 343 M HA -0.001 4.479 4.480 -0.000 0.000 0.264 343 M C 2.261 178.524 176.300 -0.062 0.000 1.063 343 M CA 1.611 56.865 55.300 -0.077 0.000 1.119 343 M CB -2.265 30.295 32.600 -0.066 0.000 1.377 343 M HN 0.459 nan 8.290 nan 0.000 0.415 344 G N 0.350 109.120 108.800 -0.050 0.000 2.446 344 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 344 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 344 G C 1.690 176.577 174.900 -0.022 0.000 1.168 344 G CA 0.613 45.694 45.100 -0.032 0.000 0.771 344 G HN 0.412 nan 8.290 nan 0.000 0.551 345 L N -0.206 120.996 121.223 -0.035 0.000 2.046 345 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 345 L C 2.935 179.794 176.870 -0.018 0.000 1.077 345 L CA 0.640 55.474 54.840 -0.010 0.000 0.747 345 L CB -0.444 41.596 42.059 -0.030 0.000 0.896 345 L HN 0.191 nan 8.230 nan 0.000 0.432 346 L N -0.949 120.228 121.223 -0.077 0.000 2.093 346 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 346 L C 2.608 179.474 176.870 -0.008 0.000 1.085 346 L CA 1.218 56.005 54.840 -0.088 0.000 0.755 346 L CB -0.785 41.154 42.059 -0.200 0.000 0.904 346 L HN 0.252 nan 8.230 nan 0.000 0.435 347 T N -0.695 113.852 114.554 -0.011 0.000 2.737 347 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 347 T C 1.822 176.536 174.700 0.023 0.000 1.038 347 T CA 1.453 63.559 62.100 0.009 0.000 1.144 347 T CB -0.323 68.538 68.868 -0.011 0.000 0.866 347 T HN 0.337 nan 8.240 nan 0.000 0.434 348 N N 1.072 119.785 118.700 0.022 0.000 2.104 348 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 348 N C 2.019 177.562 175.510 0.055 0.000 1.024 348 N CA 1.132 54.204 53.050 0.035 0.000 0.853 348 N CB -0.269 38.242 38.487 0.041 0.000 1.008 348 N HN 0.248 nan 8.380 nan 0.000 0.424 349 L N 1.410 122.672 121.223 0.065 0.000 2.005 349 L HA -0.011 4.328 4.340 -0.000 0.000 0.207 349 L C 2.459 179.388 176.870 0.098 0.000 1.072 349 L CA 2.048 56.939 54.840 0.086 0.000 0.744 349 L CB -1.084 41.030 42.059 0.092 0.000 0.895 349 L HN 0.183 nan 8.230 nan 0.000 0.433 350 A N -0.644 122.239 122.820 0.104 0.000 1.908 350 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 350 A C 1.992 179.638 177.584 0.102 0.000 1.181 350 A CA 2.062 54.182 52.037 0.138 0.000 0.627 350 A CB -0.985 18.123 19.000 0.180 0.000 0.818 350 A HN 0.566 nan 8.150 nan 0.000 0.445 351 D N -0.659 119.775 120.400 0.057 0.000 2.117 351 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 351 D C 2.188 178.510 176.300 0.036 0.000 0.987 351 D CA 1.177 55.186 54.000 0.014 0.000 0.829 351 D CB -0.321 40.477 40.800 -0.003 0.000 0.961 351 D HN 0.465 nan 8.370 nan 0.000 0.460 352 R N 0.443 120.985 120.500 0.071 0.000 2.115 352 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 352 R C 2.063 178.472 176.300 0.182 0.000 1.100 352 R CA 0.670 56.836 56.100 0.110 0.000 0.980 352 R CB -0.024 30.348 30.300 0.120 0.000 0.875 352 R HN 0.307 nan 8.270 nan 0.000 0.445 353 E N 0.616 120.913 120.200 0.161 0.000 2.268 353 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 353 E C 1.783 178.488 176.600 0.174 0.000 0.995 353 E CA 0.489 57.002 56.400 0.188 0.000 0.836 353 E CB 0.004 29.784 29.700 0.134 0.000 0.763 353 E HN 0.093 nan 8.360 nan 0.000 0.491 354 L N 0.684 121.974 121.223 0.111 0.000 2.012 354 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 354 L C 2.193 179.087 176.870 0.040 0.000 1.073 354 L CA 1.486 56.365 54.840 0.066 0.000 0.748 354 L CB -0.343 41.704 42.059 -0.020 0.000 0.891 354 L HN -0.042 nan 8.230 nan 0.000 0.431 355 V N -0.756 119.146 119.914 -0.019 0.000 2.407 355 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 355 V C 2.521 178.547 176.094 -0.114 0.000 1.055 355 V CA 1.855 64.090 62.300 -0.109 0.000 1.049 355 V CB -1.170 30.520 31.823 -0.223 0.000 0.662 355 V HN 0.545 nan 8.190 nan 0.000 0.455 356 H N -0.804 118.303 119.070 0.062 0.000 2.423 356 H HA -0.071 4.484 4.556 -0.002 0.000 0.297 356 H C 2.248 177.649 175.328 0.122 0.000 1.075 356 H CA 1.895 57.991 56.048 0.081 0.000 1.342 356 H CB -0.109 29.693 29.762 0.067 0.000 1.395 356 H HN 0.392 nan 8.280 nan 0.000 0.530 357 M N 0.396 120.124 119.600 0.214 0.000 2.117 357 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 357 M C 1.818 178.278 176.300 0.266 0.000 1.065 357 M CA 1.374 56.816 55.300 0.238 0.000 1.114 357 M CB -0.006 32.702 32.600 0.178 0.000 1.361 357 M HN 0.054 nan 8.290 nan 0.000 0.408 358 I N 1.411 122.060 120.570 0.132 0.000 2.226 358 I HA -0.294 3.875 4.170 -0.000 0.000 0.245 358 I C 2.000 178.142 176.117 0.042 0.000 1.100 358 I CA 1.306 62.642 61.300 0.060 0.000 1.374 358 I CB -1.090 36.925 38.000 0.025 0.000 1.057 358 I HN 0.346 nan 8.210 nan 0.000 0.413 359 N N -0.629 118.115 118.700 0.073 0.000 2.104 359 N HA -0.262 4.478 4.740 -0.000 0.000 0.190 359 N C 1.646 177.209 175.510 0.088 0.000 1.024 359 N CA 1.300 54.393 53.050 0.072 0.000 0.853 359 N CB -0.671 37.870 38.487 0.091 0.000 1.008 359 N HN 0.559 nan 8.380 nan 0.000 0.424 360 W N 2.008 123.289 121.300 -0.032 0.000 2.355 360 W HA -0.054 4.616 4.660 0.016 0.000 0.309 360 W C 2.304 178.733 176.519 -0.149 0.000 1.206 360 W CA 2.215 59.523 57.345 -0.062 0.000 1.284 360 W CB -0.607 28.824 29.460 -0.048 0.000 1.145 360 W HN 0.066 nan 8.180 nan 0.000 0.502 361 A N 0.852 123.380 122.820 -0.487 0.000 1.908 361 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 361 A C 1.935 178.986 177.584 -0.889 0.000 1.181 361 A CA 2.172 53.531 52.037 -1.130 0.000 0.627 361 A CB -0.838 17.575 19.000 -0.978 0.000 0.818 361 A HN 0.428 nan 8.150 nan 0.000 0.445 362 K N -0.752 119.435 120.400 -0.355 0.000 2.360 362 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 362 K C 1.746 178.287 176.600 -0.098 0.000 1.046 362 K CA 1.070 57.327 56.287 -0.051 0.000 0.945 362 K CB -0.083 32.431 32.500 0.022 0.000 0.750 362 K HN 0.426 nan 8.250 nan 0.000 0.464 363 R N 0.325 120.683 120.500 -0.236 0.000 2.334 363 R HA 0.105 4.445 4.340 -0.000 0.000 0.216 363 R C -0.106 176.037 176.300 -0.261 0.000 0.905 363 R CA -0.086 55.901 56.100 -0.188 0.000 1.064 363 R CB 0.544 30.768 30.300 -0.128 0.000 1.046 363 R HN -0.098 nan 8.270 nan 0.000 0.508 364 V N 4.289 123.937 119.914 -0.443 0.000 2.446 364 V HA 0.081 4.201 4.120 -0.000 0.000 0.276 364 V C -2.064 173.944 176.094 -0.143 0.000 1.030 364 V CA -1.517 60.554 62.300 -0.381 0.000 1.033 364 V CB 0.609 32.065 31.823 -0.611 0.000 0.993 364 V HN -0.019 nan 8.190 nan 0.000 0.477 365 P HA 0.100 nan 4.420 nan 0.000 0.260 365 P C 1.043 178.354 177.300 0.019 0.000 1.172 365 P CA 1.689 64.773 63.100 -0.025 0.000 0.760 365 P CB 0.333 32.014 31.700 -0.031 0.000 0.773 366 G N 2.676 111.527 108.800 0.086 0.000 2.241 366 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.244 366 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.244 366 G C 0.871 175.927 174.900 0.260 0.000 0.998 366 G CA 0.205 45.436 45.100 0.219 0.000 0.621 366 G HN 0.496 nan 8.290 nan 0.000 0.519 367 F N 2.239 122.187 119.950 -0.003 0.000 2.095 367 F HA -0.034 4.486 4.527 -0.012 0.000 0.298 367 F C 2.691 178.478 175.800 -0.022 0.000 1.104 367 F CA 3.087 61.066 58.000 -0.036 0.000 1.232 367 F CB -0.230 38.687 39.000 -0.138 0.000 0.987 367 F HN 0.505 nan 8.300 nan 0.000 0.475 368 V N -2.534 117.407 119.914 0.046 0.000 3.380 368 V HA -0.088 4.031 4.120 -0.000 0.000 0.268 368 V C 1.349 177.374 176.094 -0.115 0.000 1.168 368 V CA 1.618 63.884 62.300 -0.057 0.000 1.156 368 V CB -0.884 30.956 31.823 0.029 0.000 0.785 368 V HN 0.217 nan 8.190 nan 0.000 0.487 369 D N 0.914 121.242 120.400 -0.120 0.000 2.317 369 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 369 D C 0.973 177.106 176.300 -0.279 0.000 0.966 369 D CA 0.463 54.333 54.000 -0.217 0.000 0.876 369 D CB 0.048 40.646 40.800 -0.337 0.000 0.927 369 D HN 0.455 nan 8.370 nan 0.000 0.519 370 L N 1.227 122.293 121.223 -0.261 0.000 2.464 370 L HA 0.096 4.436 4.340 -0.000 0.000 0.264 370 L C 1.318 178.073 176.870 -0.192 0.000 1.199 370 L CA -0.458 54.242 54.840 -0.233 0.000 0.818 370 L CB 0.380 42.264 42.059 -0.291 0.000 1.102 370 L HN -0.027 nan 8.230 nan 0.000 0.473 371 T N -1.202 113.281 114.554 -0.119 0.000 2.903 371 T HA 0.090 4.440 4.350 -0.000 0.000 0.314 371 T C 1.277 175.938 174.700 -0.064 0.000 1.078 371 T CA -0.435 61.628 62.100 -0.061 0.000 1.114 371 T CB 0.570 69.441 68.868 0.004 0.000 0.987 371 T HN 0.467 nan 8.240 nan 0.000 0.548 372 L N 0.471 121.681 121.223 -0.021 0.000 2.083 372 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 372 L C 2.774 179.669 176.870 0.041 0.000 1.083 372 L CA 1.864 56.694 54.840 -0.018 0.000 0.752 372 L CB -0.824 41.241 42.059 0.011 0.000 0.899 372 L HN 0.872 nan 8.230 nan 0.000 0.433 373 H N 0.370 119.466 119.070 0.043 0.000 2.319 373 H HA -0.216 4.339 4.556 -0.002 0.000 0.297 373 H C 1.864 177.257 175.328 0.108 0.000 1.097 373 H CA 2.199 58.340 56.048 0.154 0.000 1.285 373 H CB 0.023 29.871 29.762 0.144 0.000 1.368 373 H HN 0.258 nan 8.280 nan 0.000 0.495 374 D N -0.196 120.248 120.400 0.073 0.000 2.149 374 D HA -0.112 4.527 4.640 -0.000 0.000 0.201 374 D C 2.239 178.507 176.300 -0.053 0.000 0.972 374 D CA 0.875 54.877 54.000 0.003 0.000 0.835 374 D CB -0.247 40.547 40.800 -0.010 0.000 0.966 374 D HN 0.570 nan 8.370 nan 0.000 0.476 375 Q N 0.240 119.929 119.800 -0.185 0.000 2.061 375 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 375 Q C 2.358 178.377 176.000 0.033 0.000 0.984 375 Q CA 0.993 56.627 55.803 -0.282 0.000 0.846 375 Q CB -0.047 28.440 28.738 -0.417 0.000 0.902 375 Q HN 0.154 nan 8.270 nan 0.000 0.421 376 V N 0.294 120.174 119.914 -0.058 0.000 2.287 376 V HA -0.300 3.819 4.120 -0.000 0.000 0.248 376 V C 2.140 178.228 176.094 -0.011 0.000 1.053 376 V CA 2.325 64.551 62.300 -0.123 0.000 1.027 376 V CB -0.716 30.807 31.823 -0.500 0.000 0.646 376 V HN 0.437 nan 8.190 nan 0.000 0.447 377 H N 0.069 119.104 119.070 -0.059 0.000 2.319 377 H HA -0.148 4.407 4.556 -0.002 0.000 0.299 377 H C 2.052 177.428 175.328 0.079 0.000 1.092 377 H CA 2.039 58.090 56.048 0.005 0.000 1.302 377 H CB -0.285 29.455 29.762 -0.036 0.000 1.373 377 H HN 0.323 nan 8.280 nan 0.000 0.497 378 L N -0.353 120.911 121.223 0.069 0.000 2.042 378 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 378 L C 2.567 179.499 176.870 0.103 0.000 1.076 378 L CA 1.268 56.164 54.840 0.093 0.000 0.749 378 L CB -0.479 41.734 42.059 0.257 0.000 0.893 378 L HN 0.319 nan 8.230 nan 0.000 0.432 379 L N -0.613 120.703 121.223 0.154 0.000 2.046 379 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 379 L C 2.513 179.496 176.870 0.188 0.000 1.077 379 L CA 1.218 56.157 54.840 0.164 0.000 0.747 379 L CB -0.514 41.629 42.059 0.140 0.000 0.896 379 L HN 0.260 nan 8.230 nan 0.000 0.432 380 E N -0.905 119.353 120.200 0.096 0.000 2.118 380 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 380 E C 2.290 179.025 176.600 0.225 0.000 0.992 380 E CA 1.611 58.102 56.400 0.151 0.000 0.804 380 E CB -0.235 29.502 29.700 0.062 0.000 0.741 380 E HN 0.541 nan 8.360 nan 0.000 0.458 381 C N -0.173 119.140 119.300 0.021 0.000 2.492 381 C HA 0.190 4.650 4.460 -0.000 0.000 0.279 381 C C 2.554 177.560 174.990 0.026 0.000 1.335 381 C CA 0.902 59.913 59.018 -0.012 0.000 1.734 381 C CB -0.532 27.131 27.740 -0.128 0.000 2.027 381 C HN 0.446 nan 8.230 nan 0.000 0.496 382 A N 0.428 123.294 122.820 0.078 0.000 2.220 382 A HA 0.141 4.461 4.320 -0.000 0.000 0.211 382 A C 1.964 179.563 177.584 0.025 0.000 1.176 382 A CA 0.544 52.608 52.037 0.046 0.000 0.834 382 A CB -0.790 18.268 19.000 0.097 0.000 0.868 382 A HN 0.894 nan 8.150 nan 0.000 0.488 383 W N -0.214 121.095 121.300 0.014 0.000 2.338 383 W HA -0.201 4.458 4.660 -0.003 0.000 0.304 383 W C 1.210 177.730 176.519 0.003 0.000 1.212 383 W CA 1.381 58.735 57.345 0.015 0.000 1.264 383 W CB -1.125 28.343 29.460 0.013 0.000 1.142 383 W HN 0.291 nan 8.180 nan 0.000 0.512 384 L N 1.764 122.347 121.223 -1.066 0.000 2.109 384 L HA -0.039 4.300 4.340 -0.000 0.000 0.207 384 L C 2.595 179.218 176.870 -0.412 0.000 1.086 384 L CA 2.023 56.290 54.840 -0.955 0.000 0.760 384 L CB -0.921 40.373 42.059 -1.276 0.000 0.910 384 L HN -0.042 nan 8.230 nan 0.000 0.437 385 E N -0.292 119.719 120.200 -0.314 0.000 2.085 385 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 385 E C 2.215 178.751 176.600 -0.107 0.000 0.994 385 E CA 1.855 58.155 56.400 -0.166 0.000 0.801 385 E CB -0.246 29.390 29.700 -0.106 0.000 0.743 385 E HN 0.558 nan 8.360 nan 0.000 0.453 386 I N 0.887 121.405 120.570 -0.087 0.000 2.252 386 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 386 I C 2.336 178.409 176.117 -0.073 0.000 1.102 386 I CA 0.862 62.112 61.300 -0.084 0.000 1.385 386 I CB -0.184 37.778 38.000 -0.063 0.000 1.064 386 I HN 0.112 nan 8.210 nan 0.000 0.414 387 L N -0.259 120.937 121.223 -0.045 0.000 2.046 387 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 387 L C 2.658 179.501 176.870 -0.045 0.000 1.077 387 L CA 1.574 56.406 54.840 -0.014 0.000 0.747 387 L CB -0.413 41.663 42.059 0.028 0.000 0.896 387 L HN 0.297 nan 8.230 nan 0.000 0.432 388 M N -0.791 118.758 119.600 -0.085 0.000 2.099 388 M HA -0.243 4.237 4.480 -0.000 0.000 0.262 388 M C 2.378 178.641 176.300 -0.061 0.000 1.067 388 M CA 1.773 57.010 55.300 -0.105 0.000 1.124 388 M CB -0.294 32.224 32.600 -0.137 0.000 1.353 388 M HN 0.214 nan 8.290 nan 0.000 0.410 389 I N 0.213 120.789 120.570 0.009 0.000 2.286 389 I HA -0.199 3.970 4.170 -0.000 0.000 0.248 389 I C 2.235 178.526 176.117 0.291 0.000 1.115 389 I CA 1.518 62.915 61.300 0.161 0.000 1.392 389 I CB -0.377 37.749 38.000 0.210 0.000 1.065 389 I HN 0.303 nan 8.210 nan 0.000 0.418 390 G N 0.950 109.868 108.800 0.196 0.000 2.440 390 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.218 390 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.218 390 G C 1.559 176.499 174.900 0.066 0.000 1.154 390 G CA 0.968 46.189 45.100 0.202 0.000 0.767 390 G HN 0.404 nan 8.290 nan 0.000 0.552 391 L N 0.883 122.075 121.223 -0.051 0.000 2.017 391 L HA -0.033 4.306 4.340 -0.000 0.000 0.208 391 L C 2.916 179.659 176.870 -0.212 0.000 1.073 391 L CA 1.575 56.291 54.840 -0.207 0.000 0.745 391 L CB -0.665 41.185 42.059 -0.349 0.000 0.894 391 L HN 0.082 nan 8.230 nan 0.000 0.432 392 V N -0.627 119.188 119.914 -0.165 0.000 2.332 392 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 392 V C 2.221 178.280 176.094 -0.058 0.000 1.055 392 V CA 2.279 64.449 62.300 -0.216 0.000 1.038 392 V CB -1.055 30.534 31.823 -0.390 0.000 0.651 392 V HN 0.766 nan 8.190 nan 0.000 0.450 393 W N 2.494 123.722 121.300 -0.120 0.000 2.355 393 W HA -0.224 4.438 4.660 0.004 0.000 0.309 393 W C 2.626 179.012 176.519 -0.222 0.000 1.206 393 W CA 2.080 59.299 57.345 -0.211 0.000 1.284 393 W CB -0.133 28.820 29.460 -0.845 0.000 1.145 393 W HN 0.297 nan 8.180 nan 0.000 0.502 394 R N 0.090 120.436 120.500 -0.257 0.000 2.280 394 R HA 0.022 4.361 4.340 -0.000 0.000 0.207 394 R C 1.678 177.847 176.300 -0.220 0.000 1.043 394 R CA 1.414 57.319 56.100 -0.326 0.000 1.006 394 R CB -0.732 29.460 30.300 -0.180 0.000 0.885 394 R HN -0.072 nan 8.270 nan 0.000 0.467 395 S N 0.697 116.276 115.700 -0.203 0.000 2.548 395 S HA 0.143 4.613 4.470 -0.000 0.000 0.215 395 S C 1.679 176.218 174.600 -0.102 0.000 0.976 395 S CA -0.002 58.125 58.200 -0.121 0.000 0.908 395 S CB 0.050 63.125 63.200 -0.209 0.000 0.781 395 S HN 0.220 nan 8.310 nan 0.000 0.519 396 M N 1.491 120.969 119.600 -0.203 0.000 2.089 396 M HA -0.168 4.311 4.480 -0.000 0.000 0.257 396 M C 1.535 177.711 176.300 -0.207 0.000 1.071 396 M CA 1.570 56.753 55.300 -0.195 0.000 1.096 396 M CB -0.432 31.971 32.600 -0.328 0.000 1.330 396 M HN 0.189 nan 8.290 nan 0.000 0.403 397 E N -1.424 118.591 120.200 -0.310 0.000 2.445 397 E HA -0.016 4.333 4.350 -0.000 0.000 0.189 397 E C -0.584 175.656 176.600 -0.600 0.000 1.069 397 E CA 0.142 56.288 56.400 -0.422 0.000 0.871 397 E CB -0.723 28.687 29.700 -0.484 0.000 0.991 397 E HN 0.600 nan 8.360 nan 0.000 0.481 398 H N -0.035 118.962 119.070 -0.123 0.000 2.336 398 H HA 0.244 4.800 4.556 -0.001 0.000 0.230 398 H C -2.562 172.727 175.328 -0.064 0.000 1.426 398 H CA -2.264 53.732 56.048 -0.086 0.000 1.359 398 H CB 0.388 30.095 29.762 -0.092 0.000 1.555 398 H HN 0.155 nan 8.280 nan 0.000 0.512 399 P HA -0.009 nan 4.420 nan 0.000 0.262 399 P C 1.222 178.542 177.300 0.034 0.000 1.182 399 P CA 1.279 64.381 63.100 0.003 0.000 0.761 399 P CB 0.903 32.594 31.700 -0.014 0.000 0.795 400 G N 2.044 110.868 108.800 0.040 0.000 2.179 400 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 400 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 400 G C 0.016 174.988 174.900 0.120 0.000 0.977 400 G CA 0.178 45.321 45.100 0.071 0.000 0.641 400 G HN 0.604 nan 8.290 nan 0.000 0.533 401 K N -0.602 119.857 120.400 0.098 0.000 2.435 401 K HA 0.757 5.077 4.320 -0.000 0.000 0.251 401 K C -0.595 176.005 176.600 -0.001 0.000 0.954 401 K CA -0.932 55.425 56.287 0.117 0.000 0.820 401 K CB 2.124 34.676 32.500 0.087 0.000 1.292 401 K HN 0.070 nan 8.250 nan 0.000 0.436 402 L N 2.751 123.949 121.223 -0.042 0.000 2.305 402 L HA 0.319 4.658 4.340 -0.000 0.000 0.284 402 L C -0.589 176.111 176.870 -0.283 0.000 1.013 402 L CA -0.869 53.761 54.840 -0.350 0.000 0.819 402 L CB 1.303 42.897 42.059 -0.775 0.000 1.227 402 L HN 0.365 nan 8.230 nan 0.000 0.417 403 L N 4.266 125.283 121.223 -0.344 0.000 2.422 403 L HA 0.176 4.515 4.340 -0.000 0.000 0.256 403 L C 0.568 177.291 176.870 -0.245 0.000 1.202 403 L CA 0.358 55.043 54.840 -0.259 0.000 1.119 403 L CB -0.083 41.783 42.059 -0.322 0.000 1.383 403 L HN 0.596 nan 8.230 nan 0.000 0.411 404 F N 2.041 121.920 119.950 -0.117 0.000 2.134 404 F HA -0.036 4.491 4.527 -0.001 0.000 0.299 404 F C 1.466 177.204 175.800 -0.103 0.000 1.097 404 F CA 1.215 59.161 58.000 -0.090 0.000 1.264 404 F CB -0.041 38.931 39.000 -0.047 0.000 1.001 404 F HN 0.567 nan 8.300 nan 0.000 0.479 405 A N -1.802 121.050 122.820 0.054 0.000 2.606 405 A HA 0.523 4.843 4.320 -0.000 0.000 0.293 405 A C -2.109 175.352 177.584 -0.205 0.000 1.082 405 A CA -1.148 50.815 52.037 -0.123 0.000 0.685 405 A CB 0.524 19.473 19.000 -0.084 0.000 1.284 405 A HN -0.160 nan 8.150 nan 0.000 0.408 406 P HA -0.130 nan 4.420 nan 0.000 0.219 406 P C 0.658 177.889 177.300 -0.115 0.000 1.146 406 P CA 1.738 64.654 63.100 -0.306 0.000 0.808 406 P CB 0.081 31.513 31.700 -0.447 0.000 0.779 407 N N -0.954 117.710 118.700 -0.059 0.000 2.279 407 N HA 0.090 4.830 4.740 -0.000 0.000 0.226 407 N C -0.145 175.490 175.510 0.208 0.000 1.126 407 N CA -0.007 53.119 53.050 0.126 0.000 0.846 407 N CB -0.227 38.368 38.487 0.181 0.000 1.050 407 N HN 0.069 nan 8.380 nan 0.000 0.502 408 L N 0.496 121.792 121.223 0.123 0.000 2.448 408 L HA 0.437 4.777 4.340 -0.000 0.000 0.257 408 L C -1.534 175.424 176.870 0.146 0.000 1.504 408 L CA -0.198 54.737 54.840 0.159 0.000 0.852 408 L CB 0.804 42.971 42.059 0.180 0.000 1.051 408 L HN 0.087 nan 8.230 nan 0.000 0.518 409 L N 3.153 124.430 121.223 0.089 0.000 2.262 409 L HA 0.548 4.888 4.340 -0.000 0.000 0.288 409 L C -1.067 175.881 176.870 0.131 0.000 1.035 409 L CA -0.383 54.492 54.840 0.058 0.000 0.820 409 L CB 1.012 43.043 42.059 -0.048 0.000 1.204 409 L HN 0.413 nan 8.230 nan 0.000 0.424 410 L N 3.508 124.883 121.223 0.252 0.000 2.346 410 L HA 0.469 4.808 4.340 -0.000 0.000 0.274 410 L C -0.510 176.597 176.870 0.395 0.000 1.007 410 L CA -0.976 54.053 54.840 0.315 0.000 0.818 410 L CB 1.981 44.312 42.059 0.453 0.000 1.284 410 L HN 0.549 nan 8.230 nan 0.000 0.424 411 D N 0.556 121.077 120.400 0.202 0.000 2.487 411 D HA 0.206 4.845 4.640 -0.000 0.000 0.262 411 D C 0.895 177.061 176.300 -0.224 0.000 1.130 411 D CA -0.885 53.194 54.000 0.132 0.000 1.038 411 D CB 0.696 41.524 40.800 0.047 0.000 1.142 411 D HN 0.538 nan 8.370 nan 0.000 0.575 412 R N -0.023 120.308 120.500 -0.281 0.000 2.148 412 R HA -0.104 4.236 4.340 -0.000 0.000 0.227 412 R C 0.784 176.783 176.300 -0.501 0.000 1.103 412 R CA 0.807 56.501 56.100 -0.676 0.000 0.983 412 R CB -0.591 29.559 30.300 -0.250 0.000 0.874 412 R HN 0.235 nan 8.270 nan 0.000 0.451 413 N N 1.302 119.841 118.700 -0.269 0.000 2.223 413 N HA -0.159 4.580 4.740 -0.000 0.000 0.185 413 N C 1.605 176.997 175.510 -0.196 0.000 1.016 413 N CA 1.506 54.445 53.050 -0.185 0.000 0.863 413 N CB -0.132 38.291 38.487 -0.106 0.000 0.983 413 N HN 0.518 nan 8.380 nan 0.000 0.429 414 Q N -0.486 119.183 119.800 -0.219 0.000 2.187 414 Q HA 0.075 4.414 4.340 -0.000 0.000 0.199 414 Q C 2.093 177.969 176.000 -0.207 0.000 0.957 414 Q CA 1.044 56.750 55.803 -0.161 0.000 0.857 414 Q CB -0.134 28.557 28.738 -0.078 0.000 0.929 414 Q HN 0.369 nan 8.270 nan 0.000 0.453 415 G N 1.111 109.631 108.800 -0.467 0.000 2.432 415 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 415 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 415 G C 1.643 176.419 174.900 -0.207 0.000 1.135 415 G CA 1.192 46.048 45.100 -0.408 0.000 0.767 415 G HN 0.393 nan 8.290 nan 0.000 0.550 416 K N -0.147 120.117 120.400 -0.227 0.000 2.360 416 K HA -0.005 4.315 4.320 -0.000 0.000 0.201 416 K C 2.173 178.728 176.600 -0.076 0.000 1.046 416 K CA 1.388 57.599 56.287 -0.127 0.000 0.945 416 K CB -1.231 31.196 32.500 -0.121 0.000 0.750 416 K HN 0.420 nan 8.250 nan 0.000 0.464 417 C N -0.014 119.240 119.300 -0.077 0.000 2.472 417 C HA 0.200 4.660 4.460 -0.000 0.000 0.278 417 C C 0.815 175.791 174.990 -0.023 0.000 1.447 417 C CA -0.339 58.650 59.018 -0.049 0.000 1.773 417 C CB -0.622 27.084 27.740 -0.056 0.000 1.793 417 C HN 0.389 nan 8.230 nan 0.000 0.544 418 V N 1.770 121.681 119.914 -0.004 0.000 2.347 418 V HA 0.178 4.298 4.120 -0.000 0.000 0.280 418 V C 0.090 176.227 176.094 0.071 0.000 1.021 418 V CA -0.431 61.895 62.300 0.043 0.000 0.847 418 V CB 1.152 33.022 31.823 0.079 0.000 0.990 418 V HN 0.415 nan 8.190 nan 0.000 0.444 419 E N 4.365 124.609 120.200 0.073 0.000 2.729 419 E HA 0.235 4.585 4.350 -0.000 0.000 0.246 419 E C 1.251 177.937 176.600 0.143 0.000 0.984 419 E CA 1.236 57.683 56.400 0.077 0.000 0.951 419 E CB -0.130 29.610 29.700 0.066 0.000 0.914 419 E HN 1.043 nan 8.360 nan 0.000 0.509 420 G N 3.990 112.795 108.800 0.008 0.000 2.175 420 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.244 420 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.244 420 G C 0.647 175.225 174.900 -0.538 0.000 0.982 420 G CA 0.437 45.431 45.100 -0.177 0.000 0.641 420 G HN 0.621 nan 8.290 nan 0.000 0.527 421 M N 0.005 119.456 119.600 -0.249 0.000 2.394 421 M HA 0.311 4.791 4.480 -0.000 0.000 0.266 421 M C 2.366 178.667 176.300 0.001 0.000 1.098 421 M CA 1.748 56.969 55.300 -0.131 0.000 1.149 421 M CB 0.020 32.724 32.600 0.174 0.000 1.369 421 M HN 0.249 nan 8.290 nan 0.000 0.450 422 V N 1.089 120.992 119.914 -0.018 0.000 2.392 422 V HA -0.278 3.841 4.120 -0.000 0.000 0.249 422 V C 1.661 177.794 176.094 0.064 0.000 1.059 422 V CA 2.326 64.633 62.300 0.011 0.000 1.051 422 V CB -0.374 31.409 31.823 -0.066 0.000 0.658 422 V HN 0.545 nan 8.190 nan 0.000 0.455 423 E N 0.226 120.431 120.200 0.008 0.000 2.058 423 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 423 E C 1.891 178.525 176.600 0.056 0.000 0.997 423 E CA 2.137 58.551 56.400 0.024 0.000 0.801 423 E CB -0.331 29.364 29.700 -0.009 0.000 0.746 423 E HN 0.699 nan 8.360 nan 0.000 0.450 424 I N -0.401 120.188 120.570 0.032 0.000 2.353 424 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 424 I C 1.910 178.082 176.117 0.092 0.000 1.119 424 I CA 0.448 61.769 61.300 0.035 0.000 1.417 424 I CB -0.160 37.835 38.000 -0.008 0.000 1.078 424 I HN 0.030 nan 8.210 nan 0.000 0.421 425 F N 2.182 122.138 119.950 0.009 0.000 2.087 425 F HA -0.335 4.192 4.527 0.001 0.000 0.299 425 F C 2.195 178.003 175.800 0.013 0.000 1.100 425 F CA 2.029 60.050 58.000 0.034 0.000 1.226 425 F CB -0.313 38.717 39.000 0.049 0.000 0.983 425 F HN 0.123 nan 8.300 nan 0.000 0.479 426 D N -0.339 120.233 120.400 0.288 0.000 2.117 426 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 426 D C 2.424 178.792 176.300 0.113 0.000 0.987 426 D CA 1.522 55.631 54.000 0.181 0.000 0.829 426 D CB -0.393 40.478 40.800 0.120 0.000 0.961 426 D HN 0.331 nan 8.370 nan 0.000 0.460 427 M N -0.050 119.619 119.600 0.116 0.000 2.108 427 M HA -0.134 4.345 4.480 -0.000 0.000 0.261 427 M C 2.321 178.685 176.300 0.106 0.000 1.066 427 M CA 1.094 56.496 55.300 0.170 0.000 1.107 427 M CB -0.298 32.400 32.600 0.163 0.000 1.356 427 M HN 0.011 nan 8.290 nan 0.000 0.406 428 L N 0.004 121.210 121.223 -0.029 0.000 2.046 428 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 428 L C 2.387 179.162 176.870 -0.158 0.000 1.077 428 L CA 1.103 55.852 54.840 -0.151 0.000 0.747 428 L CB -0.603 41.285 42.059 -0.284 0.000 0.896 428 L HN 0.308 nan 8.230 nan 0.000 0.432 429 L N -0.496 120.665 121.223 -0.102 0.000 2.046 429 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 429 L C 2.853 179.694 176.870 -0.050 0.000 1.077 429 L CA 1.194 55.997 54.840 -0.063 0.000 0.747 429 L CB -0.713 41.372 42.059 0.044 0.000 0.896 429 L HN 0.255 nan 8.230 nan 0.000 0.432 430 A N -0.502 122.308 122.820 -0.017 0.000 1.933 430 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 430 A C 2.354 179.900 177.584 -0.062 0.000 1.175 430 A CA 2.258 54.279 52.037 -0.026 0.000 0.628 430 A CB -0.842 18.149 19.000 -0.015 0.000 0.814 430 A HN 0.406 nan 8.150 nan 0.000 0.444 431 T N -0.753 113.755 114.554 -0.076 0.000 2.777 431 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 431 T C 2.243 176.724 174.700 -0.365 0.000 1.040 431 T CA 1.565 63.555 62.100 -0.182 0.000 1.141 431 T CB -0.336 68.421 68.868 -0.185 0.000 0.868 431 T HN 0.455 nan 8.240 nan 0.000 0.444 432 S N 0.754 116.269 115.700 -0.309 0.000 2.368 432 S HA -0.119 4.350 4.470 -0.000 0.000 0.225 432 S C 2.400 176.957 174.600 -0.072 0.000 1.030 432 S CA 1.356 59.407 58.200 -0.248 0.000 0.999 432 S CB -0.495 62.590 63.200 -0.191 0.000 0.844 432 S HN 0.434 nan 8.310 nan 0.000 0.459 433 S N 1.063 116.730 115.700 -0.055 0.000 2.368 433 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 433 S C 2.028 176.652 174.600 0.040 0.000 1.030 433 S CA 0.720 58.915 58.200 -0.007 0.000 0.999 433 S CB -0.286 62.905 63.200 -0.015 0.000 0.844 433 S HN 0.391 nan 8.310 nan 0.000 0.459 434 R N 0.089 120.619 120.500 0.050 0.000 2.073 434 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 434 R C 1.952 178.414 176.300 0.270 0.000 1.134 434 R CA 1.172 57.348 56.100 0.126 0.000 0.952 434 R CB -0.702 29.671 30.300 0.122 0.000 0.850 434 R HN 0.372 nan 8.270 nan 0.000 0.433 435 F N 0.854 120.828 119.950 0.040 0.000 2.126 435 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 435 F C 2.593 178.413 175.800 0.034 0.000 1.096 435 F CA 1.170 59.210 58.000 0.068 0.000 1.255 435 F CB -0.819 38.237 39.000 0.094 0.000 0.997 435 F HN 0.043 nan 8.300 nan 0.000 0.479 436 R N -0.034 120.583 120.500 0.194 0.000 2.073 436 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 436 R C 2.357 178.688 176.300 0.052 0.000 1.134 436 R CA 1.753 57.894 56.100 0.068 0.000 0.952 436 R CB -0.436 29.874 30.300 0.017 0.000 0.850 436 R HN 0.293 nan 8.270 nan 0.000 0.433 437 M N -0.202 119.435 119.600 0.061 0.000 2.159 437 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 437 M C 1.740 178.065 176.300 0.041 0.000 1.063 437 M CA 1.654 56.978 55.300 0.041 0.000 1.110 437 M CB 0.140 32.764 32.600 0.038 0.000 1.374 437 M HN 0.202 nan 8.290 nan 0.000 0.411 438 M N -0.164 119.474 119.600 0.063 0.000 2.619 438 M HA -0.020 4.460 4.480 -0.000 0.000 0.251 438 M C 0.405 176.723 176.300 0.029 0.000 1.106 438 M CA 0.241 55.568 55.300 0.044 0.000 1.086 438 M CB -0.386 32.245 32.600 0.052 0.000 1.465 438 M HN 0.383 nan 8.290 nan 0.000 0.506 439 N N 1.913 120.634 118.700 0.035 0.000 2.714 439 N HA -0.172 4.567 4.740 -0.000 0.000 0.253 439 N C -0.827 174.706 175.510 0.039 0.000 1.024 439 N CA 0.145 53.212 53.050 0.028 0.000 0.726 439 N CB -1.155 37.340 38.487 0.014 0.000 0.908 439 N HN 0.270 nan 8.380 nan 0.000 0.542 440 L N 0.770 122.020 121.223 0.046 0.000 2.540 440 L HA 0.087 4.426 4.340 -0.000 0.000 0.276 440 L C 0.517 177.489 176.870 0.170 0.000 1.212 440 L CA 0.785 55.644 54.840 0.031 0.000 0.893 440 L CB 0.495 42.483 42.059 -0.118 0.000 1.138 440 L HN 0.209 nan 8.230 nan 0.000 0.491 441 Q N 3.464 123.323 119.800 0.098 0.000 2.221 441 Q HA 0.300 4.640 4.340 -0.000 0.000 0.242 441 Q C 1.052 177.098 176.000 0.077 0.000 0.940 441 Q CA 0.327 56.215 55.803 0.141 0.000 0.896 441 Q CB 1.278 30.052 28.738 0.060 0.000 1.226 441 Q HN 0.872 nan 8.270 nan 0.000 0.463 442 G N 1.441 110.330 108.800 0.149 0.000 2.440 442 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.218 442 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.218 442 G C 0.977 175.825 174.900 -0.086 0.000 1.154 442 G CA 0.881 45.943 45.100 -0.062 0.000 0.767 442 G HN 0.569 nan 8.290 nan 0.000 0.552 443 E N 0.603 120.792 120.200 -0.019 0.000 2.110 443 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 443 E C 2.438 179.000 176.600 -0.064 0.000 0.988 443 E CA 1.296 57.680 56.400 -0.026 0.000 0.804 443 E CB -0.100 29.602 29.700 0.003 0.000 0.745 443 E HN 0.644 nan 8.360 nan 0.000 0.458 444 E N -0.336 119.819 120.200 -0.075 0.000 2.076 444 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 444 E C 1.798 178.299 176.600 -0.164 0.000 0.979 444 E CA 0.645 56.987 56.400 -0.098 0.000 0.807 444 E CB -0.231 29.420 29.700 -0.082 0.000 0.761 444 E HN 0.222 nan 8.360 nan 0.000 0.454 445 F N 1.758 121.455 119.950 -0.422 0.000 2.065 445 F HA -0.269 4.259 4.527 0.002 0.000 0.298 445 F C 2.152 177.725 175.800 -0.379 0.000 1.112 445 F CA 1.218 58.879 58.000 -0.566 0.000 1.212 445 F CB -0.581 37.685 39.000 -1.222 0.000 0.975 445 F HN -0.194 nan 8.300 nan 0.000 0.476 446 V N -0.347 119.224 119.914 -0.572 0.000 2.392 446 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 446 V C 2.640 178.573 176.094 -0.268 0.000 1.059 446 V CA 2.034 64.055 62.300 -0.466 0.000 1.051 446 V CB -0.806 30.912 31.823 -0.174 0.000 0.658 446 V HN 0.683 nan 8.190 nan 0.000 0.455 447 C N -0.651 118.535 119.300 -0.190 0.000 2.429 447 C HA -0.108 4.351 4.460 -0.000 0.000 0.277 447 C C 2.542 177.460 174.990 -0.120 0.000 1.262 447 C CA 0.820 59.772 59.018 -0.110 0.000 1.733 447 C CB -1.064 26.633 27.740 -0.071 0.000 2.010 447 C HN 0.523 nan 8.230 nan 0.000 0.483 448 L N 0.688 121.803 121.223 -0.179 0.000 2.046 448 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 448 L C 2.656 179.443 176.870 -0.138 0.000 1.077 448 L CA 1.587 56.351 54.840 -0.127 0.000 0.747 448 L CB -0.705 41.287 42.059 -0.111 0.000 0.896 448 L HN 0.390 nan 8.230 nan 0.000 0.432 449 K N -0.134 120.078 120.400 -0.312 0.000 2.097 449 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 449 K C 2.222 178.874 176.600 0.087 0.000 1.049 449 K CA 1.590 57.723 56.287 -0.257 0.000 0.933 449 K CB 0.070 32.168 32.500 -0.671 0.000 0.717 449 K HN 0.136 nan 8.250 nan 0.000 0.442 450 S N 0.864 116.640 115.700 0.127 0.000 2.383 450 S HA -0.067 4.402 4.470 -0.000 0.000 0.227 450 S C 1.816 176.454 174.600 0.062 0.000 1.026 450 S CA 1.065 59.350 58.200 0.141 0.000 0.981 450 S CB -0.182 63.038 63.200 0.032 0.000 0.818 450 S HN 0.265 nan 8.310 nan 0.000 0.472 451 I N 1.368 121.957 120.570 0.032 0.000 2.226 451 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 451 I C 2.029 178.181 176.117 0.057 0.000 1.100 451 I CA 1.192 62.513 61.300 0.035 0.000 1.374 451 I CB -0.435 37.580 38.000 0.025 0.000 1.057 451 I HN 0.250 nan 8.210 nan 0.000 0.413 452 I N 0.215 120.821 120.570 0.059 0.000 2.163 452 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 452 I C 2.572 178.745 176.117 0.093 0.000 1.085 452 I CA 1.323 62.662 61.300 0.066 0.000 1.347 452 I CB -0.374 37.651 38.000 0.041 0.000 1.044 452 I HN 0.246 nan 8.210 nan 0.000 0.408 453 L N 0.735 122.039 121.223 0.134 0.000 2.013 453 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 453 L C 2.229 179.172 176.870 0.121 0.000 1.073 453 L CA 2.016 56.938 54.840 0.136 0.000 0.753 453 L CB -0.455 41.660 42.059 0.093 0.000 0.890 453 L HN 0.152 nan 8.230 nan 0.000 0.432 454 L N -1.008 120.271 121.223 0.093 0.000 2.270 454 L HA -0.043 4.296 4.340 -0.000 0.000 0.210 454 L C 2.117 179.026 176.870 0.065 0.000 1.104 454 L CA 1.072 55.962 54.840 0.083 0.000 0.804 454 L CB -0.467 41.614 42.059 0.037 0.000 0.937 454 L HN 0.391 nan 8.230 nan 0.000 0.450 455 N N -0.711 118.036 118.700 0.079 0.000 2.368 455 N HA -0.090 4.650 4.740 -0.000 0.000 0.176 455 N C 1.826 177.420 175.510 0.140 0.000 1.021 455 N CA 0.814 53.926 53.050 0.104 0.000 0.888 455 N CB 0.244 38.797 38.487 0.110 0.000 0.995 455 N HN -0.029 nan 8.380 nan 0.000 0.437 456 S N -1.267 114.499 115.700 0.110 0.000 2.402 456 S HA 0.020 4.490 4.470 -0.000 0.000 0.229 456 S C 1.571 176.242 174.600 0.119 0.000 1.021 456 S CA 1.174 59.433 58.200 0.097 0.000 0.974 456 S CB -0.309 62.924 63.200 0.054 0.000 0.800 456 S HN 0.580 nan 8.310 nan 0.000 0.484 457 G N -0.073 108.802 108.800 0.125 0.000 3.159 457 G HA2 0.138 4.098 3.960 -0.000 0.000 0.232 457 G HA3 0.138 4.098 3.960 -0.000 0.000 0.232 457 G C 0.982 176.066 174.900 0.308 0.000 1.116 457 G CA -0.113 45.090 45.100 0.171 0.000 0.767 457 G HN 0.354 nan 8.290 nan 0.000 0.547 458 V N 0.264 120.316 119.914 0.230 0.000 3.078 458 V HA 0.104 4.224 4.120 -0.000 0.000 0.265 458 V C 1.046 177.173 176.094 0.055 0.000 1.122 458 V CA 0.657 63.015 62.300 0.097 0.000 1.141 458 V CB -0.726 31.061 31.823 -0.060 0.000 0.735 458 V HN 0.323 nan 8.190 nan 0.000 0.498 470 E N 0.534 120.740 120.200 0.009 0.000 2.118 470 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 470 E C 1.781 178.398 176.600 0.028 0.000 0.992 470 E CA 1.719 58.128 56.400 0.015 0.000 0.804 470 E CB -0.660 29.036 29.700 -0.005 0.000 0.741 470 E HN 0.845 nan 8.360 nan 0.000 0.458 471 E N 0.216 120.422 120.200 0.009 0.000 2.051 471 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 471 E C 2.250 178.862 176.600 0.020 0.000 0.991 471 E CA 1.412 57.820 56.400 0.013 0.000 0.799 471 E CB -0.198 29.496 29.700 -0.010 0.000 0.748 471 E HN 0.568 nan 8.360 nan 0.000 0.449 472 K N 0.684 121.080 120.400 -0.007 0.000 2.057 472 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 472 K C 1.920 178.515 176.600 -0.008 0.000 1.049 472 K CA 1.370 57.622 56.287 -0.058 0.000 0.931 472 K CB -0.085 32.403 32.500 -0.021 0.000 0.714 472 K HN -0.024 nan 8.250 nan 0.000 0.440 473 D N -0.171 120.273 120.400 0.074 0.000 2.104 473 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 473 D C 1.817 178.168 176.300 0.086 0.000 0.994 473 D CA 1.321 55.384 54.000 0.104 0.000 0.830 473 D CB -0.149 40.697 40.800 0.077 0.000 0.959 473 D HN 0.266 nan 8.370 nan 0.000 0.452 474 H N 0.003 119.065 119.070 -0.013 0.000 2.319 474 H HA -0.038 4.512 4.556 -0.010 0.000 0.299 474 H C 2.037 177.343 175.328 -0.037 0.000 1.092 474 H CA 1.516 57.550 56.048 -0.024 0.000 1.302 474 H CB -0.383 29.355 29.762 -0.039 0.000 1.373 474 H HN 0.131 nan 8.280 nan 0.000 0.497 475 I N -0.371 120.120 120.570 -0.132 0.000 2.208 475 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 475 I C 2.105 178.092 176.117 -0.217 0.000 1.097 475 I CA 1.793 62.960 61.300 -0.222 0.000 1.363 475 I CB -0.399 37.471 38.000 -0.216 0.000 1.051 475 I HN 0.440 nan 8.210 nan 0.000 0.413 476 H N -0.051 118.979 119.070 -0.067 0.000 2.389 476 H HA -0.055 4.501 4.556 0.000 0.000 0.299 476 H C 2.426 177.711 175.328 -0.072 0.000 1.081 476 H CA 0.960 56.975 56.048 -0.055 0.000 1.345 476 H CB 0.077 29.816 29.762 -0.040 0.000 1.393 476 H HN 0.187 nan 8.280 nan 0.000 0.520 477 R N 0.019 120.522 120.500 0.006 0.000 2.081 477 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 477 R C 2.246 178.492 176.300 -0.091 0.000 1.131 477 R CA 1.267 57.343 56.100 -0.040 0.000 0.960 477 R CB -0.192 30.078 30.300 -0.051 0.000 0.856 477 R HN 0.151 nan 8.270 nan 0.000 0.436 478 V N 1.435 121.238 119.914 -0.186 0.000 2.358 478 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 478 V C 2.301 178.348 176.094 -0.077 0.000 1.047 478 V CA 1.539 63.739 62.300 -0.168 0.000 1.035 478 V CB -0.422 31.251 31.823 -0.249 0.000 0.658 478 V HN 0.276 nan 8.190 nan 0.000 0.452 479 L N -0.081 121.113 121.223 -0.048 0.000 2.042 479 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 479 L C 2.389 179.267 176.870 0.013 0.000 1.076 479 L CA 1.623 56.465 54.840 0.004 0.000 0.749 479 L CB -0.704 41.388 42.059 0.055 0.000 0.893 479 L HN 0.354 nan 8.230 nan 0.000 0.432 480 D N -0.173 120.235 120.400 0.014 0.000 2.144 480 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 480 D C 2.097 178.396 176.300 -0.003 0.000 0.984 480 D CA 1.103 55.108 54.000 0.009 0.000 0.834 480 D CB -0.025 40.779 40.800 0.006 0.000 0.955 480 D HN 0.215 nan 8.370 nan 0.000 0.465 481 K N 0.416 120.804 120.400 -0.019 0.000 2.097 481 K HA -0.058 4.261 4.320 -0.000 0.000 0.206 481 K C 2.120 178.709 176.600 -0.017 0.000 1.049 481 K CA 0.706 56.979 56.287 -0.024 0.000 0.933 481 K CB -0.046 32.431 32.500 -0.039 0.000 0.717 481 K HN 0.086 nan 8.250 nan 0.000 0.442 482 I N 0.421 120.982 120.570 -0.016 0.000 2.315 482 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 482 I C 2.019 178.139 176.117 0.004 0.000 1.117 482 I CA 1.154 62.448 61.300 -0.010 0.000 1.404 482 I CB -0.417 37.575 38.000 -0.014 0.000 1.071 482 I HN 0.191 nan 8.210 nan 0.000 0.419 483 T N 0.302 114.863 114.554 0.012 0.000 2.684 483 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 483 T C 1.513 176.233 174.700 0.032 0.000 1.036 483 T CA 1.739 63.854 62.100 0.025 0.000 1.148 483 T CB -0.347 68.538 68.868 0.028 0.000 0.863 483 T HN 0.301 nan 8.240 nan 0.000 0.436 484 D N 0.798 121.213 120.400 0.025 0.000 2.123 484 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 484 D C 2.352 178.680 176.300 0.048 0.000 0.992 484 D CA 1.227 55.245 54.000 0.030 0.000 0.833 484 D CB -0.659 40.144 40.800 0.004 0.000 0.954 484 D HN 0.338 nan 8.370 nan 0.000 0.455 485 T N 1.090 115.662 114.554 0.030 0.000 2.708 485 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 485 T C 1.845 176.591 174.700 0.077 0.000 1.037 485 T CA 0.356 62.485 62.100 0.049 0.000 1.146 485 T CB -0.250 68.627 68.868 0.015 0.000 0.865 485 T HN 0.006 nan 8.240 nan 0.000 0.435 486 L N 1.163 122.411 121.223 0.043 0.000 2.012 486 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 486 L C 2.268 179.161 176.870 0.039 0.000 1.073 486 L CA 1.411 56.269 54.840 0.029 0.000 0.748 486 L CB -1.031 41.038 42.059 0.016 0.000 0.891 486 L HN 0.249 nan 8.230 nan 0.000 0.431 487 I N -1.139 119.465 120.570 0.056 0.000 2.226 487 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 487 I C 2.532 178.686 176.117 0.061 0.000 1.100 487 I CA 1.377 62.708 61.300 0.052 0.000 1.374 487 I CB -1.254 36.789 38.000 0.071 0.000 1.057 487 I HN 0.489 nan 8.210 nan 0.000 0.413 488 H N 1.364 120.432 119.070 -0.005 0.000 2.321 488 H HA -0.145 4.412 4.556 0.003 0.000 0.300 488 H C 2.407 177.729 175.328 -0.010 0.000 1.087 488 H CA 1.565 57.609 56.048 -0.007 0.000 1.319 488 H CB 0.128 29.887 29.762 -0.004 0.000 1.379 488 H HN 0.221 nan 8.280 nan 0.000 0.501 489 L N 0.166 121.377 121.223 -0.019 0.000 2.012 489 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 489 L C 3.063 179.877 176.870 -0.093 0.000 1.073 489 L CA 1.503 56.300 54.840 -0.071 0.000 0.748 489 L CB -0.407 41.647 42.059 -0.007 0.000 0.891 489 L HN 0.312 nan 8.230 nan 0.000 0.431 490 M N -0.732 118.832 119.600 -0.059 0.000 2.108 490 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 490 M C 2.529 178.778 176.300 -0.085 0.000 1.066 490 M CA 1.907 57.170 55.300 -0.062 0.000 1.107 490 M CB -0.582 31.990 32.600 -0.046 0.000 1.356 490 M HN 0.344 nan 8.290 nan 0.000 0.406 491 A N 0.514 123.272 122.820 -0.103 0.000 1.902 491 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 491 A C 2.156 179.661 177.584 -0.133 0.000 1.181 491 A CA 1.586 53.558 52.037 -0.108 0.000 0.623 491 A CB -0.527 18.420 19.000 -0.088 0.000 0.818 491 A HN 0.400 nan 8.150 nan 0.000 0.443 492 K N -0.386 119.889 120.400 -0.209 0.000 2.147 492 K HA -0.049 4.270 4.320 -0.000 0.000 0.205 492 K C 1.969 178.505 176.600 -0.107 0.000 1.049 492 K CA 1.071 57.247 56.287 -0.186 0.000 0.936 492 K CB -0.286 32.056 32.500 -0.262 0.000 0.722 492 K HN 0.446 nan 8.250 nan 0.000 0.446 493 A N 0.458 123.223 122.820 -0.092 0.000 2.235 493 A HA 0.126 4.446 4.320 -0.000 0.000 0.208 493 A C 1.345 178.899 177.584 -0.050 0.000 1.172 493 A CA 1.015 53.016 52.037 -0.059 0.000 0.786 493 A CB -0.335 18.636 19.000 -0.048 0.000 0.804 493 A HN 0.434 nan 8.150 nan 0.000 0.479 494 G N -1.846 106.919 108.800 -0.057 0.000 2.132 494 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.234 494 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.234 494 G C -0.116 174.757 174.900 -0.045 0.000 0.989 494 G CA 0.117 45.189 45.100 -0.047 0.000 0.676 494 G HN 0.335 nan 8.290 nan 0.000 0.522 495 L N 2.084 123.275 121.223 -0.053 0.000 2.426 495 L HA 0.490 4.830 4.340 -0.000 0.000 0.271 495 L C 1.766 178.597 176.870 -0.066 0.000 1.169 495 L CA 0.781 55.588 54.840 -0.055 0.000 0.836 495 L CB 0.588 42.611 42.059 -0.059 0.000 1.112 495 L HN 0.464 nan 8.230 nan 0.000 0.465 496 T N -0.061 114.456 114.554 -0.061 0.000 2.802 496 T HA 0.140 4.490 4.350 -0.000 0.000 0.305 496 T C 1.552 176.182 174.700 -0.117 0.000 1.053 496 T CA -0.464 61.595 62.100 -0.067 0.000 1.058 496 T CB 0.332 69.171 68.868 -0.047 0.000 0.988 496 T HN 0.454 nan 8.240 nan 0.000 0.539 497 L N 0.437 121.582 121.223 -0.130 0.000 2.043 497 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 497 L C 3.239 179.892 176.870 -0.361 0.000 1.075 497 L CA 1.991 56.674 54.840 -0.261 0.000 0.752 497 L CB -0.645 41.335 42.059 -0.132 0.000 0.891 497 L HN 0.871 nan 8.230 nan 0.000 0.432 498 Q N -0.172 119.552 119.800 -0.127 0.000 2.050 498 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 498 Q C 2.225 178.194 176.000 -0.052 0.000 0.980 498 Q CA 1.720 57.503 55.803 -0.033 0.000 0.840 498 Q CB 0.008 28.751 28.738 0.007 0.000 0.898 498 Q HN 0.539 nan 8.270 nan 0.000 0.424 499 Q N -0.238 119.520 119.800 -0.070 0.000 2.124 499 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 499 Q C 2.152 178.110 176.000 -0.068 0.000 0.977 499 Q CA 1.575 57.347 55.803 -0.051 0.000 0.850 499 Q CB 0.044 28.755 28.738 -0.045 0.000 0.901 499 Q HN 0.491 nan 8.270 nan 0.000 0.429 500 Q N -0.533 119.179 119.800 -0.147 0.000 2.050 500 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 500 Q C 1.980 177.934 176.000 -0.077 0.000 0.980 500 Q CA 1.258 56.970 55.803 -0.151 0.000 0.840 500 Q CB -0.083 28.506 28.738 -0.248 0.000 0.898 500 Q HN 0.522 nan 8.270 nan 0.000 0.424 501 H N 0.598 119.671 119.070 0.005 0.000 2.357 501 H HA -0.076 4.479 4.556 -0.001 0.000 0.301 501 H C 2.025 177.357 175.328 0.008 0.000 1.082 501 H CA 1.275 57.327 56.048 0.007 0.000 1.342 501 H CB -0.126 29.640 29.762 0.007 0.000 1.389 501 H HN 0.373 nan 8.280 nan 0.000 0.511 502 Q N 0.282 120.147 119.800 0.109 0.000 2.084 502 Q HA -0.114 4.225 4.340 -0.000 0.000 0.202 502 Q C 2.497 178.524 176.000 0.046 0.000 0.978 502 Q CA 0.986 56.828 55.803 0.065 0.000 0.844 502 Q CB 0.053 28.815 28.738 0.041 0.000 0.898 502 Q HN 0.312 nan 8.270 nan 0.000 0.426 503 R N 0.470 120.988 120.500 0.030 0.000 2.075 503 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 503 R C 2.274 178.592 176.300 0.029 0.000 1.126 503 R CA 0.795 56.907 56.100 0.021 0.000 0.963 503 R CB -0.222 30.079 30.300 0.002 0.000 0.858 503 R HN 0.194 nan 8.270 nan 0.000 0.435 504 L N 0.826 122.075 121.223 0.042 0.000 2.013 504 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 504 L C 2.228 179.127 176.870 0.049 0.000 1.073 504 L CA 2.317 57.187 54.840 0.049 0.000 0.753 504 L CB -0.765 41.340 42.059 0.077 0.000 0.890 504 L HN 0.252 nan 8.230 nan 0.000 0.432 505 A N -1.213 121.641 122.820 0.056 0.000 1.877 505 A HA -0.273 4.046 4.320 -0.000 0.000 0.216 505 A C 2.190 179.802 177.584 0.047 0.000 1.186 505 A CA 1.860 53.926 52.037 0.049 0.000 0.620 505 A CB -0.660 18.368 19.000 0.047 0.000 0.822 505 A HN 0.659 nan 8.150 nan 0.000 0.443 506 Q N -0.381 119.446 119.800 0.044 0.000 2.061 506 Q HA -0.140 4.199 4.340 -0.000 0.000 0.204 506 Q C 2.099 178.135 176.000 0.060 0.000 0.984 506 Q CA 1.684 57.515 55.803 0.047 0.000 0.846 506 Q CB -0.373 28.390 28.738 0.041 0.000 0.902 506 Q HN 0.690 nan 8.270 nan 0.000 0.421 507 L N 0.069 121.320 121.223 0.048 0.000 2.046 507 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 507 L C 2.262 179.173 176.870 0.069 0.000 1.077 507 L CA 0.954 55.823 54.840 0.048 0.000 0.747 507 L CB -0.426 41.639 42.059 0.010 0.000 0.896 507 L HN 0.285 nan 8.230 nan 0.000 0.432 508 L N -0.593 120.665 121.223 0.058 0.000 2.141 508 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 508 L C 2.471 179.385 176.870 0.075 0.000 1.094 508 L CA 0.920 55.799 54.840 0.064 0.000 0.763 508 L CB -0.424 41.667 42.059 0.054 0.000 0.908 508 L HN 0.299 nan 8.230 nan 0.000 0.437 509 L N -0.293 120.973 121.223 0.072 0.000 2.141 509 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 509 L C 2.459 179.390 176.870 0.101 0.000 1.094 509 L CA 1.108 55.992 54.840 0.073 0.000 0.763 509 L CB -0.352 41.739 42.059 0.054 0.000 0.908 509 L HN 0.253 nan 8.230 nan 0.000 0.437 510 I N -0.109 120.539 120.570 0.130 0.000 2.361 510 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 510 I C 2.350 178.582 176.117 0.192 0.000 1.133 510 I CA 1.170 62.585 61.300 0.192 0.000 1.413 510 I CB -0.239 37.933 38.000 0.286 0.000 1.073 510 I HN 0.259 nan 8.210 nan 0.000 0.424 511 L N -0.236 121.075 121.223 0.147 0.000 2.131 511 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 511 L C 2.695 179.625 176.870 0.099 0.000 1.092 511 L CA 1.268 56.177 54.840 0.116 0.000 0.759 511 L CB -0.693 41.420 42.059 0.090 0.000 0.903 511 L HN 0.264 nan 8.230 nan 0.000 0.435 512 S N -0.789 114.974 115.700 0.105 0.000 2.383 512 S HA -0.247 4.222 4.470 -0.000 0.000 0.227 512 S C 2.048 176.728 174.600 0.134 0.000 1.026 512 S CA 1.271 59.529 58.200 0.097 0.000 0.981 512 S CB -0.218 63.029 63.200 0.079 0.000 0.818 512 S HN 0.565 nan 8.310 nan 0.000 0.472 513 H N 1.019 120.120 119.070 0.052 0.000 2.389 513 H HA 0.143 4.699 4.556 -0.001 0.000 0.299 513 H C 1.805 177.178 175.328 0.075 0.000 1.081 513 H CA 1.939 58.023 56.048 0.061 0.000 1.345 513 H CB -0.398 29.383 29.762 0.031 0.000 1.393 513 H HN 0.449 nan 8.280 nan 0.000 0.520 514 I N -0.267 120.304 120.570 0.003 0.000 2.286 514 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 514 I C 2.595 178.661 176.117 -0.086 0.000 1.115 514 I CA 1.271 62.524 61.300 -0.077 0.000 1.392 514 I CB -0.214 37.789 38.000 0.006 0.000 1.065 514 I HN 0.164 nan 8.210 nan 0.000 0.418 515 R N 0.624 121.111 120.500 -0.022 0.000 2.073 515 R HA -0.255 4.085 4.340 -0.000 0.000 0.234 515 R C 2.386 178.663 176.300 -0.037 0.000 1.134 515 R CA 1.905 57.990 56.100 -0.025 0.000 0.952 515 R CB -0.749 29.559 30.300 0.014 0.000 0.850 515 R HN 0.393 nan 8.270 nan 0.000 0.433 516 H N -0.291 118.717 119.070 -0.102 0.000 2.319 516 H HA -0.089 4.467 4.556 -0.001 0.000 0.299 516 H C 1.830 177.067 175.328 -0.153 0.000 1.092 516 H CA 2.694 58.680 56.048 -0.104 0.000 1.302 516 H CB -0.119 29.599 29.762 -0.072 0.000 1.373 516 H HN 0.203 nan 8.280 nan 0.000 0.497 517 M N -0.338 119.106 119.600 -0.261 0.000 2.159 517 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 517 M C 2.603 178.763 176.300 -0.233 0.000 1.063 517 M CA 1.726 56.853 55.300 -0.288 0.000 1.110 517 M CB -0.215 32.202 32.600 -0.304 0.000 1.374 517 M HN 0.479 nan 8.290 nan 0.000 0.411 518 S N 0.668 116.242 115.700 -0.209 0.000 2.368 518 S HA -0.158 4.311 4.470 -0.000 0.000 0.225 518 S C 1.415 175.907 174.600 -0.180 0.000 1.030 518 S CA 1.798 59.873 58.200 -0.209 0.000 0.999 518 S CB -1.085 61.986 63.200 -0.215 0.000 0.844 518 S HN 0.551 nan 8.310 nan 0.000 0.459 519 N N 1.713 120.312 118.700 -0.169 0.000 2.084 519 N HA -0.070 4.670 4.740 -0.000 0.000 0.190 519 N C 1.768 177.198 175.510 -0.134 0.000 1.030 519 N CA 1.343 54.313 53.050 -0.132 0.000 0.849 519 N CB -0.106 38.300 38.487 -0.134 0.000 1.012 519 N HN 0.270 nan 8.380 nan 0.000 0.423 520 K N 0.660 120.918 120.400 -0.236 0.000 2.097 520 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 520 K C 2.141 178.710 176.600 -0.052 0.000 1.049 520 K CA 0.983 57.165 56.287 -0.175 0.000 0.933 520 K CB -0.850 31.482 32.500 -0.280 0.000 0.717 520 K HN 0.267 nan 8.250 nan 0.000 0.442 521 G N 1.288 110.049 108.800 -0.065 0.000 2.418 521 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 521 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 521 G C 1.571 176.491 174.900 0.034 0.000 1.158 521 G CA 0.502 45.608 45.100 0.010 0.000 0.771 521 G HN 0.097 nan 8.290 nan 0.000 0.545 522 M N 0.593 120.189 119.600 -0.007 0.000 2.117 522 M HA -0.034 4.446 4.480 -0.000 0.000 0.262 522 M C 2.411 178.831 176.300 0.201 0.000 1.065 522 M CA 1.211 56.551 55.300 0.068 0.000 1.114 522 M CB -1.048 31.605 32.600 0.089 0.000 1.361 522 M HN 0.387 nan 8.290 nan 0.000 0.408 523 E N -1.029 119.268 120.200 0.160 0.000 2.085 523 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 523 E C 2.029 178.752 176.600 0.206 0.000 0.994 523 E CA 1.197 57.703 56.400 0.177 0.000 0.801 523 E CB -0.413 29.339 29.700 0.087 0.000 0.743 523 E HN 0.622 nan 8.360 nan 0.000 0.453 524 H N 0.314 119.416 119.070 0.054 0.000 2.319 524 H HA -0.147 4.409 4.556 -0.001 0.000 0.299 524 H C 2.098 177.453 175.328 0.045 0.000 1.092 524 H CA 0.937 57.010 56.048 0.041 0.000 1.302 524 H CB 0.198 29.971 29.762 0.019 0.000 1.373 524 H HN 0.069 nan 8.280 nan 0.000 0.497 525 L N 0.452 121.627 121.223 -0.080 0.000 2.046 525 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 525 L C 2.324 179.120 176.870 -0.124 0.000 1.077 525 L CA 1.438 56.168 54.840 -0.183 0.000 0.747 525 L CB -1.480 40.492 42.059 -0.144 0.000 0.896 525 L HN 0.353 nan 8.230 nan 0.000 0.432 526 Y N 0.004 120.306 120.300 0.003 0.000 2.224 526 Y HA -0.244 4.306 4.550 -0.001 0.000 0.289 526 Y C 2.902 178.806 175.900 0.006 0.000 1.146 526 Y CA 1.566 59.675 58.100 0.015 0.000 1.182 526 Y CB -0.755 37.724 38.460 0.031 0.000 0.983 526 Y HN 0.365 nan 8.280 nan 0.000 0.524 527 S N -0.643 115.152 115.700 0.159 0.000 2.442 527 S HA -0.219 4.250 4.470 -0.000 0.000 0.236 527 S C 1.787 176.418 174.600 0.052 0.000 1.007 527 S CA 1.174 59.438 58.200 0.107 0.000 0.965 527 S CB -0.611 62.666 63.200 0.128 0.000 0.773 527 S HN 0.501 nan 8.310 nan 0.000 0.504 528 M N 0.802 120.397 119.600 -0.008 0.000 2.476 528 M HA 0.112 4.592 4.480 -0.000 0.000 0.262 528 M C 0.247 176.541 176.300 -0.010 0.000 1.079 528 M CA 0.424 55.700 55.300 -0.040 0.000 1.104 528 M CB -0.289 32.241 32.600 -0.117 0.000 1.409 528 M HN 0.151 nan 8.290 nan 0.000 0.467 532 N N -0.737 117.941 118.700 -0.036 0.000 2.598 532 N HA 0.595 5.334 4.740 -0.000 0.000 0.263 532 N C -0.299 175.142 175.510 -0.115 0.000 1.254 532 N CA 0.511 53.527 53.050 -0.056 0.000 0.863 532 N CB 2.484 40.937 38.487 -0.058 0.000 1.586 532 N HN -0.008 nan 8.380 nan 0.000 0.491 533 V N -0.042 119.772 119.914 -0.167 0.000 3.161 533 V HA 0.178 4.298 4.120 -0.000 0.000 0.221 533 V C 0.376 176.407 176.094 -0.104 0.000 1.296 533 V CA 0.312 62.474 62.300 -0.230 0.000 1.306 533 V CB 0.342 31.740 31.823 -0.708 0.000 1.171 533 V HN 0.596 nan 8.190 nan 0.000 0.513 534 V N 0.378 120.248 119.914 -0.073 0.000 2.644 534 V HA 0.618 4.737 4.120 -0.000 0.000 0.295 534 V C -2.520 173.409 176.094 -0.275 0.000 1.053 534 V CA -2.162 60.093 62.300 -0.075 0.000 0.987 534 V CB 0.736 32.656 31.823 0.160 0.000 1.006 534 V HN 0.328 nan 8.190 nan 0.000 0.472 535 P HA 0.231 nan 4.420 nan 0.000 0.276 535 P C 0.073 177.265 177.300 -0.180 0.000 1.230 535 P CA 0.130 62.994 63.100 -0.393 0.000 0.776 535 P CB 0.956 32.331 31.700 -0.541 0.000 0.888 536 S N 2.736 118.380 115.700 -0.093 0.000 2.584 536 S HA -0.016 4.453 4.470 -0.000 0.000 0.270 536 S C 1.154 175.778 174.600 0.039 0.000 1.346 536 S CA -0.265 57.939 58.200 0.007 0.000 1.018 536 S CB 0.092 63.308 63.200 0.027 0.000 0.899 536 S HN 0.487 nan 8.310 nan 0.000 0.542 537 Y N 1.544 121.840 120.300 -0.006 0.000 2.114 537 Y HA -0.195 4.355 4.550 0.001 0.000 0.282 537 Y C 1.809 177.714 175.900 0.008 0.000 1.165 537 Y CA 2.583 60.689 58.100 0.010 0.000 1.148 537 Y CB -0.642 37.839 38.460 0.035 0.000 0.972 537 Y HN 0.755 nan 8.280 nan 0.000 0.504 538 D N -0.069 120.474 120.400 0.238 0.000 2.144 538 D HA -0.180 4.459 4.640 -0.000 0.000 0.199 538 D C 2.139 178.449 176.300 0.016 0.000 0.984 538 D CA 1.359 55.441 54.000 0.136 0.000 0.834 538 D CB -0.577 40.297 40.800 0.122 0.000 0.955 538 D HN 0.405 nan 8.370 nan 0.000 0.465 539 L N 0.371 121.585 121.223 -0.014 0.000 2.017 539 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 539 L C 2.102 178.925 176.870 -0.079 0.000 1.073 539 L CA 1.431 56.241 54.840 -0.051 0.000 0.745 539 L CB -0.487 41.527 42.059 -0.076 0.000 0.894 539 L HN 0.022 nan 8.230 nan 0.000 0.432 540 L N -1.298 119.855 121.223 -0.116 0.000 2.046 540 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 540 L C 2.482 179.271 176.870 -0.134 0.000 1.077 540 L CA 1.022 55.783 54.840 -0.132 0.000 0.747 540 L CB -0.707 41.253 42.059 -0.165 0.000 0.896 540 L HN 0.354 nan 8.230 nan 0.000 0.432 541 L N 0.154 121.263 121.223 -0.190 0.000 2.046 541 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 541 L C 2.470 179.305 176.870 -0.059 0.000 1.077 541 L CA 1.799 56.548 54.840 -0.151 0.000 0.747 541 L CB -0.549 41.417 42.059 -0.155 0.000 0.896 541 L HN 0.284 nan 8.230 nan 0.000 0.432 542 E N -0.822 119.353 120.200 -0.041 0.000 2.077 542 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 542 E C 2.164 178.748 176.600 -0.027 0.000 0.989 542 E CA 1.651 58.038 56.400 -0.022 0.000 0.800 542 E CB -0.183 29.507 29.700 -0.016 0.000 0.746 542 E HN 0.564 nan 8.360 nan 0.000 0.452 543 M N 0.280 119.857 119.600 -0.038 0.000 2.213 543 M HA -0.147 4.332 4.480 -0.000 0.000 0.263 543 M C 2.270 178.559 176.300 -0.019 0.000 1.062 543 M CA 1.064 56.343 55.300 -0.035 0.000 1.105 543 M CB -0.113 32.461 32.600 -0.044 0.000 1.385 543 M HN 0.205 nan 8.290 nan 0.000 0.417 544 L N -0.186 121.028 121.223 -0.014 0.000 2.275 544 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 544 L C 0.257 177.131 176.870 0.007 0.000 1.119 544 L CA 0.334 55.180 54.840 0.010 0.000 0.790 544 L CB -0.519 41.548 42.059 0.013 0.000 0.919 544 L HN 0.338 nan 8.230 nan 0.000 0.443 545 D N 0.503 120.901 120.400 -0.004 0.000 2.956 545 D HA -0.159 4.480 4.640 -0.000 0.000 0.240 545 D C 0.305 176.606 176.300 0.002 0.000 1.141 545 D CA 0.565 54.564 54.000 -0.001 0.000 0.820 545 D CB -0.404 40.394 40.800 -0.002 0.000 0.988 545 D HN 0.325 nan 8.370 nan 0.000 0.417 546 A N 1.789 124.610 122.820 0.002 0.000 2.587 546 A HA 0.433 4.753 4.320 -0.000 0.000 0.235 546 A C 1.120 178.706 177.584 0.002 0.000 1.044 546 A CA 0.921 52.959 52.037 0.003 0.000 0.754 546 A CB -0.140 18.864 19.000 0.007 0.000 0.968 546 A HN 0.969 nan 8.150 nan 0.000 0.509 547 H N 1.729 120.799 119.070 0.000 0.000 2.801 547 H HA 0.530 5.086 4.556 -0.000 0.000 0.377 547 H C 0.631 175.959 175.328 -0.000 0.000 1.304 547 H CA 1.009 57.057 56.048 -0.001 0.000 1.451 547 H CB 0.239 29.999 29.762 -0.004 0.000 1.474 547 H HN 0.845 nan 8.280 nan 0.000 0.620 548 R N 0.000 120.500 120.500 -0.001 0.000 2.786 548 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 548 R CA 0.000 56.100 56.100 0.001 0.000 0.921 548 R CB 0.000 30.300 30.300 0.001 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535