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 2jf9_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDXX XXXXXXSMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTXXXX XXXXLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMK 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.629 174.600 0.048 0.000 1.055 305 S CA 0.000 58.249 58.200 0.082 0.000 1.107 305 S CB 0.000 63.214 63.200 0.023 0.000 0.593 306 L N 1.441 122.686 121.223 0.037 0.000 2.027 306 L HA 0.653 4.993 4.340 0.000 0.000 0.206 306 L C 3.014 179.897 176.870 0.022 0.000 1.074 306 L CA 2.581 57.434 54.840 0.021 0.000 0.745 306 L CB -2.112 39.955 42.059 0.013 0.000 0.898 306 L HN 1.267 nan 8.230 nan 0.000 0.433 307 A N -0.685 122.158 122.820 0.037 0.000 1.917 307 A HA -0.132 4.189 4.320 0.000 0.000 0.219 307 A C 2.238 179.825 177.584 0.005 0.000 1.182 307 A CA 1.914 53.964 52.037 0.021 0.000 0.633 307 A CB -0.601 18.420 19.000 0.035 0.000 0.819 307 A HN 0.568 nan 8.150 nan 0.000 0.448 308 L N 0.503 121.740 121.223 0.023 0.000 2.465 308 L HA -0.039 4.301 4.340 0.000 0.000 0.224 308 L C 2.554 179.425 176.870 0.001 0.000 1.145 308 L CA 1.983 56.828 54.840 0.007 0.000 0.834 308 L CB -0.581 41.495 42.059 0.029 0.000 0.944 308 L HN 0.609 nan 8.230 nan 0.000 0.451 309 S N -2.361 113.340 115.700 0.003 0.000 2.517 309 S HA 0.154 4.624 4.470 0.000 0.000 0.214 309 S C 0.832 175.424 174.600 -0.014 0.000 0.991 309 S CA -0.362 57.836 58.200 -0.004 0.000 0.906 309 S CB -0.273 62.928 63.200 0.001 0.000 0.789 309 S HN 0.196 nan 8.310 nan 0.000 0.513 310 L N 3.461 124.672 121.223 -0.019 0.000 2.485 310 L HA 0.217 4.557 4.340 0.000 0.000 0.275 310 L C 1.242 178.085 176.870 -0.047 0.000 1.207 310 L CA -0.292 54.530 54.840 -0.030 0.000 0.855 310 L CB 0.307 42.346 42.059 -0.032 0.000 1.114 310 L HN 0.327 nan 8.230 nan 0.000 0.485 311 T N -0.506 114.013 114.554 -0.058 0.000 2.726 311 T HA 0.269 4.619 4.350 0.000 0.000 0.294 311 T C 1.222 175.836 174.700 -0.143 0.000 1.013 311 T CA -0.190 61.855 62.100 -0.091 0.000 0.996 311 T CB 1.204 70.020 68.868 -0.086 0.000 1.016 311 T HN 0.648 nan 8.240 nan 0.000 0.529 312 A N 0.650 123.320 122.820 -0.249 0.000 1.908 312 A HA -0.102 4.218 4.320 0.000 0.000 0.218 312 A C 2.074 179.457 177.584 -0.334 0.000 1.181 312 A CA 1.784 53.596 52.037 -0.374 0.000 0.627 312 A CB -1.073 17.483 19.000 -0.739 0.000 0.818 312 A HN 0.899 nan 8.150 nan 0.000 0.445 313 D N -0.604 119.606 120.400 -0.317 0.000 2.144 313 D HA -0.126 4.514 4.640 0.000 0.000 0.200 313 D C 2.194 178.462 176.300 -0.053 0.000 0.978 313 D CA 1.362 55.298 54.000 -0.107 0.000 0.833 313 D CB -0.347 40.435 40.800 -0.029 0.000 0.961 313 D HN 0.633 nan 8.370 nan 0.000 0.470 314 Q N -0.485 119.278 119.800 -0.063 0.000 2.119 314 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 314 Q C 2.030 178.009 176.000 -0.036 0.000 0.972 314 Q CA 0.871 56.652 55.803 -0.037 0.000 0.847 314 Q CB -0.057 28.660 28.738 -0.035 0.000 0.903 314 Q HN 0.172 nan 8.270 nan 0.000 0.433 315 M N 0.073 119.641 119.600 -0.053 0.000 2.086 315 M HA -0.135 4.345 4.480 0.000 0.000 0.261 315 M C 1.896 178.178 176.300 -0.029 0.000 1.067 315 M CA 1.460 56.733 55.300 -0.045 0.000 1.116 315 M CB -0.290 32.276 32.600 -0.056 0.000 1.348 315 M HN -0.000 nan 8.290 nan 0.000 0.407 316 V N -0.254 119.646 119.914 -0.023 0.000 2.282 316 V HA -0.309 3.811 4.120 0.000 0.000 0.249 316 V C 2.384 178.484 176.094 0.009 0.000 1.057 316 V CA 2.234 64.536 62.300 0.003 0.000 1.032 316 V CB -1.311 30.532 31.823 0.034 0.000 0.645 316 V HN 0.571 nan 8.190 nan 0.000 0.447 317 S N -0.029 115.676 115.700 0.008 0.000 2.356 317 S HA -0.184 4.286 4.470 0.000 0.000 0.223 317 S C 2.218 176.826 174.600 0.013 0.000 1.032 317 S CA 1.473 59.681 58.200 0.015 0.000 1.005 317 S CB -0.558 62.649 63.200 0.011 0.000 0.867 317 S HN 0.669 nan 8.310 nan 0.000 0.449 318 A N 1.367 124.188 122.820 0.001 0.000 1.902 318 A HA -0.024 4.297 4.320 0.000 0.000 0.217 318 A C 2.123 179.707 177.584 0.001 0.000 1.181 318 A CA 1.178 53.213 52.037 -0.004 0.000 0.623 318 A CB -0.714 18.274 19.000 -0.020 0.000 0.818 318 A HN 0.455 nan 8.150 nan 0.000 0.443 319 L N -0.756 120.468 121.223 0.001 0.000 2.056 319 L HA -0.155 4.185 4.340 0.000 0.000 0.207 319 L C 2.579 179.488 176.870 0.066 0.000 1.078 319 L CA 0.983 55.837 54.840 0.023 0.000 0.749 319 L CB -0.573 41.487 42.059 0.003 0.000 0.901 319 L HN 0.376 nan 8.230 nan 0.000 0.433 320 L N -0.418 120.834 121.223 0.048 0.000 2.046 320 L HA -0.234 4.106 4.340 0.000 0.000 0.208 320 L C 2.166 179.081 176.870 0.076 0.000 1.077 320 L CA 1.137 56.015 54.840 0.063 0.000 0.747 320 L CB -0.657 41.432 42.059 0.050 0.000 0.896 320 L HN 0.275 nan 8.230 nan 0.000 0.432 321 D N 0.215 120.651 120.400 0.061 0.000 2.218 321 D HA -0.120 4.520 4.640 0.000 0.000 0.204 321 D C 2.070 178.421 176.300 0.085 0.000 0.976 321 D CA 1.301 55.338 54.000 0.062 0.000 0.853 321 D CB 0.061 40.886 40.800 0.042 0.000 0.939 321 D HN 0.319 nan 8.370 nan 0.000 0.481 322 A N 0.556 123.438 122.820 0.104 0.000 2.169 322 A HA -0.055 4.265 4.320 0.000 0.000 0.212 322 A C 0.990 178.761 177.584 0.312 0.000 1.153 322 A CA 0.192 52.324 52.037 0.159 0.000 0.756 322 A CB 0.004 19.049 19.000 0.075 0.000 0.813 322 A HN -0.063 nan 8.150 nan 0.000 0.471 323 E N 1.685 122.022 120.200 0.230 0.000 2.465 323 E HA 0.128 4.478 4.350 0.000 0.000 0.260 323 E C -2.101 174.579 176.600 0.133 0.000 0.980 323 E CA -1.156 55.349 56.400 0.176 0.000 0.927 323 E CB 0.400 30.171 29.700 0.119 0.000 0.934 323 E HN 0.379 nan 8.360 nan 0.000 0.459 324 P HA 0.263 nan 4.420 nan 0.000 0.276 324 P C -2.374 174.899 177.300 -0.045 0.000 1.261 324 P CA -1.175 61.947 63.100 0.037 0.000 0.800 324 P CB -0.292 31.403 31.700 -0.008 0.000 1.066 325 P HA 0.276 nan 4.420 nan 0.000 0.274 325 P C -0.097 177.095 177.300 -0.181 0.000 1.246 325 P CA -0.145 62.874 63.100 -0.135 0.000 0.795 325 P CB 0.633 32.245 31.700 -0.148 0.000 1.006 326 I N 1.189 121.671 120.570 -0.145 0.000 2.371 326 I HA 0.159 4.329 4.170 0.000 0.000 0.290 326 I C 0.629 176.598 176.117 -0.247 0.000 1.028 326 I CA -0.532 60.657 61.300 -0.185 0.000 1.345 326 I CB 0.324 38.213 38.000 -0.186 0.000 1.407 326 I HN 0.079 nan 8.210 nan 0.000 0.501 327 L N 6.667 127.762 121.223 -0.214 0.000 2.357 327 L HA 0.347 4.687 4.340 0.000 0.000 0.273 327 L C -0.697 176.052 176.870 -0.201 0.000 1.080 327 L CA -0.717 54.037 54.840 -0.143 0.000 0.803 327 L CB 0.615 42.643 42.059 -0.052 0.000 1.174 327 L HN 0.392 nan 8.230 nan 0.000 0.443 328 Y N 0.460 120.766 120.300 0.010 0.000 2.310 328 Y HA 0.121 4.671 4.550 0.000 0.000 0.326 328 Y C 0.931 176.850 175.900 0.031 0.000 1.151 328 Y CA 0.204 58.316 58.100 0.020 0.000 1.195 328 Y CB 1.631 40.103 38.460 0.019 0.000 1.210 328 Y HN 0.535 nan 8.280 nan 0.000 0.483 329 S N 2.216 118.031 115.700 0.192 0.000 2.560 329 S HA 0.139 4.609 4.470 0.000 0.000 0.284 329 S C -0.540 174.143 174.600 0.139 0.000 1.327 329 S CA -0.268 58.012 58.200 0.134 0.000 1.055 329 S CB 0.060 63.324 63.200 0.106 0.000 0.868 329 S HN 0.683 nan 8.310 nan 0.000 0.506 330 E N 1.743 122.010 120.200 0.112 0.000 2.340 330 E HA 0.241 4.591 4.350 0.000 0.000 0.273 330 E C -1.838 174.840 176.600 0.131 0.000 0.891 330 E CA -0.746 55.720 56.400 0.110 0.000 0.757 330 E CB 1.530 31.279 29.700 0.080 0.000 1.231 330 E HN 0.662 nan 8.360 nan 0.000 0.439 331 Y N 1.448 121.756 120.300 0.014 0.000 2.341 331 Y HA 0.335 4.886 4.550 0.000 0.000 0.340 331 Y C 0.103 176.006 175.900 0.006 0.000 0.997 331 Y CA -0.262 57.842 58.100 0.006 0.000 1.149 331 Y CB 0.030 38.491 38.460 0.002 0.000 1.171 331 Y HN 0.731 nan 8.280 nan 0.000 0.494 342 M N 1.846 121.434 119.600 -0.019 0.000 2.175 342 M HA 0.190 4.670 4.480 0.000 0.000 0.264 342 M C 1.778 178.034 176.300 -0.073 0.000 1.063 342 M CA 1.999 57.266 55.300 -0.055 0.000 1.119 342 M CB -0.895 31.664 32.600 -0.068 0.000 1.377 342 M HN 0.884 nan 8.290 nan 0.000 0.415 343 M N -0.264 119.312 119.600 -0.039 0.000 2.175 343 M HA 0.064 4.544 4.480 0.000 0.000 0.264 343 M C 1.997 178.289 176.300 -0.013 0.000 1.063 343 M CA 1.931 57.215 55.300 -0.027 0.000 1.119 343 M CB -1.368 31.243 32.600 0.018 0.000 1.377 343 M HN 0.338 nan 8.290 nan 0.000 0.415 344 G N 0.070 108.872 108.800 0.002 0.000 2.476 344 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 344 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 344 G C 1.552 176.455 174.900 0.006 0.000 1.164 344 G CA 1.228 46.335 45.100 0.012 0.000 0.768 344 G HN 0.490 nan 8.290 nan 0.000 0.560 345 L N -0.149 121.071 121.223 -0.004 0.000 2.017 345 L HA -0.015 4.325 4.340 0.000 0.000 0.208 345 L C 2.968 179.812 176.870 -0.044 0.000 1.073 345 L CA 0.670 55.503 54.840 -0.012 0.000 0.745 345 L CB -0.387 41.653 42.059 -0.031 0.000 0.894 345 L HN 0.205 nan 8.230 nan 0.000 0.432 346 L N -1.019 120.145 121.223 -0.098 0.000 2.093 346 L HA -0.178 4.162 4.340 0.000 0.000 0.208 346 L C 2.591 179.453 176.870 -0.013 0.000 1.085 346 L CA 1.351 56.126 54.840 -0.109 0.000 0.755 346 L CB -0.863 41.084 42.059 -0.188 0.000 0.904 346 L HN 0.277 nan 8.230 nan 0.000 0.435 347 T N -0.552 114.002 114.554 -0.001 0.000 2.777 347 T HA -0.185 4.166 4.350 0.000 0.000 0.266 347 T C 1.801 176.512 174.700 0.019 0.000 1.040 347 T CA 1.499 63.614 62.100 0.025 0.000 1.141 347 T CB -0.376 68.506 68.868 0.023 0.000 0.868 347 T HN 0.385 nan 8.240 nan 0.000 0.444 348 N N 1.175 119.882 118.700 0.012 0.000 2.061 348 N HA -0.143 4.597 4.740 0.000 0.000 0.193 348 N C 2.047 177.574 175.510 0.029 0.000 1.030 348 N CA 1.343 54.401 53.050 0.013 0.000 0.856 348 N CB -0.357 38.138 38.487 0.013 0.000 1.023 348 N HN 0.246 nan 8.380 nan 0.000 0.424 349 L N 1.478 122.724 121.223 0.039 0.000 1.994 349 L HA -0.028 4.312 4.340 0.000 0.000 0.208 349 L C 2.616 179.527 176.870 0.069 0.000 1.071 349 L CA 2.142 57.017 54.840 0.059 0.000 0.745 349 L CB -1.217 40.882 42.059 0.067 0.000 0.892 349 L HN 0.269 nan 8.230 nan 0.000 0.431 350 A N -0.744 122.122 122.820 0.077 0.000 1.892 350 A HA -0.266 4.054 4.320 0.000 0.000 0.218 350 A C 2.004 179.614 177.584 0.043 0.000 1.188 350 A CA 2.134 54.231 52.037 0.100 0.000 0.631 350 A CB -0.989 18.100 19.000 0.148 0.000 0.822 350 A HN 0.567 nan 8.150 nan 0.000 0.447 351 D N -0.790 119.613 120.400 0.006 0.000 2.178 351 D HA -0.094 4.546 4.640 0.000 0.000 0.202 351 D C 2.194 178.487 176.300 -0.012 0.000 0.974 351 D CA 1.084 55.059 54.000 -0.041 0.000 0.841 351 D CB -0.299 40.475 40.800 -0.043 0.000 0.953 351 D HN 0.479 nan 8.370 nan 0.000 0.478 352 R N 0.531 121.051 120.500 0.033 0.000 2.073 352 R HA -0.012 4.328 4.340 0.000 0.000 0.229 352 R C 2.158 178.549 176.300 0.152 0.000 1.120 352 R CA 0.829 56.976 56.100 0.078 0.000 0.967 352 R CB -0.046 30.314 30.300 0.099 0.000 0.862 352 R HN 0.283 nan 8.270 nan 0.000 0.436 353 E N 0.693 120.969 120.200 0.128 0.000 2.153 353 E HA -0.167 4.183 4.350 0.000 0.000 0.194 353 E C 1.981 178.653 176.600 0.121 0.000 0.988 353 E CA 0.797 57.283 56.400 0.143 0.000 0.811 353 E CB -0.057 29.695 29.700 0.086 0.000 0.746 353 E HN 0.296 nan 8.360 nan 0.000 0.466 354 L N 0.571 121.824 121.223 0.050 0.000 2.042 354 L HA -0.206 4.134 4.340 0.000 0.000 0.210 354 L C 2.433 179.305 176.870 0.003 0.000 1.076 354 L CA 0.801 55.637 54.840 -0.007 0.000 0.749 354 L CB -0.348 41.624 42.059 -0.145 0.000 0.893 354 L HN 0.068 nan 8.230 nan 0.000 0.432 355 V N -0.921 118.983 119.914 -0.015 0.000 2.295 355 V HA -0.330 3.790 4.120 0.000 0.000 0.246 355 V C 2.451 178.501 176.094 -0.073 0.000 1.049 355 V CA 1.749 64.007 62.300 -0.071 0.000 1.024 355 V CB -0.857 30.885 31.823 -0.135 0.000 0.648 355 V HN 0.480 nan 8.190 nan 0.000 0.447 356 H N -1.062 118.030 119.070 0.037 0.000 2.421 356 H HA -0.115 4.441 4.556 0.000 0.000 0.298 356 H C 2.257 177.651 175.328 0.111 0.000 1.087 356 H CA 1.918 58.004 56.048 0.063 0.000 1.330 356 H CB -0.111 29.678 29.762 0.045 0.000 1.388 356 H HN 0.375 nan 8.280 nan 0.000 0.526 357 M N 0.383 120.107 119.600 0.207 0.000 2.159 357 M HA -0.151 4.329 4.480 0.000 0.000 0.263 357 M C 1.840 178.303 176.300 0.271 0.000 1.063 357 M CA 1.046 56.495 55.300 0.248 0.000 1.110 357 M CB 0.072 32.771 32.600 0.166 0.000 1.374 357 M HN 0.080 nan 8.290 nan 0.000 0.411 358 I N 1.037 121.691 120.570 0.141 0.000 2.118 358 I HA -0.341 3.829 4.170 0.000 0.000 0.241 358 I C 1.941 178.105 176.117 0.079 0.000 1.070 358 I CA 1.688 63.040 61.300 0.088 0.000 1.327 358 I CB -1.927 36.100 38.000 0.045 0.000 1.034 358 I HN 0.381 nan 8.210 nan 0.000 0.405 359 N N -0.445 118.312 118.700 0.095 0.000 2.270 359 N HA -0.194 4.547 4.740 0.000 0.000 0.181 359 N C 1.594 177.160 175.510 0.094 0.000 1.016 359 N CA 0.753 53.851 53.050 0.079 0.000 0.870 359 N CB -0.446 38.085 38.487 0.074 0.000 0.979 359 N HN 0.521 nan 8.380 nan 0.000 0.431 360 W N 2.226 123.518 121.300 -0.013 0.000 2.333 360 W HA -0.126 4.534 4.660 0.000 0.000 0.316 360 W C 2.243 178.691 176.519 -0.118 0.000 1.215 360 W CA 2.386 59.706 57.345 -0.042 0.000 1.278 360 W CB -0.615 28.826 29.460 -0.031 0.000 1.154 360 W HN 0.040 nan 8.180 nan 0.000 0.486 361 A N 0.802 123.333 122.820 -0.482 0.000 1.908 361 A HA -0.257 4.063 4.320 0.000 0.000 0.218 361 A C 1.959 179.104 177.584 -0.733 0.000 1.181 361 A CA 2.241 53.631 52.037 -1.079 0.000 0.627 361 A CB -0.875 17.553 19.000 -0.953 0.000 0.818 361 A HN 0.440 nan 8.150 nan 0.000 0.445 362 K N -0.848 119.401 120.400 -0.251 0.000 2.280 362 K HA -0.067 4.254 4.320 0.000 0.000 0.202 362 K C 1.758 178.321 176.600 -0.062 0.000 1.047 362 K CA 1.148 57.439 56.287 0.006 0.000 0.942 362 K CB -0.085 32.448 32.500 0.056 0.000 0.739 362 K HN 0.408 nan 8.250 nan 0.000 0.457 363 R N 0.304 120.695 120.500 -0.182 0.000 2.334 363 R HA 0.107 4.447 4.340 0.000 0.000 0.216 363 R C -0.195 175.967 176.300 -0.231 0.000 0.905 363 R CA -0.124 55.885 56.100 -0.152 0.000 1.064 363 R CB 0.615 30.858 30.300 -0.095 0.000 1.046 363 R HN -0.112 nan 8.270 nan 0.000 0.508 364 V N 3.880 123.560 119.914 -0.390 0.000 2.427 364 V HA 0.127 4.248 4.120 0.000 0.000 0.268 364 V C -2.082 173.932 176.094 -0.133 0.000 1.046 364 V CA -1.860 60.222 62.300 -0.363 0.000 0.970 364 V CB 0.967 32.418 31.823 -0.620 0.000 1.001 364 V HN -0.021 nan 8.190 nan 0.000 0.476 365 P HA 0.206 nan 4.420 nan 0.000 0.262 365 P C 1.003 178.314 177.300 0.019 0.000 1.182 365 P CA 1.401 64.488 63.100 -0.021 0.000 0.761 365 P CB 0.598 32.281 31.700 -0.028 0.000 0.795 366 G N 2.416 111.262 108.800 0.076 0.000 2.284 366 G HA2 -0.373 3.588 3.960 0.000 0.000 0.230 366 G HA3 -0.373 3.588 3.960 0.000 0.000 0.230 366 G C 0.911 175.923 174.900 0.186 0.000 1.021 366 G CA 0.170 45.369 45.100 0.165 0.000 0.619 366 G HN 0.475 nan 8.290 nan 0.000 0.510 367 F N 2.377 122.314 119.950 -0.022 0.000 2.075 367 F HA -0.018 4.509 4.527 0.000 0.000 0.297 367 F C 2.782 178.571 175.800 -0.019 0.000 1.113 367 F CA 3.122 61.097 58.000 -0.041 0.000 1.218 367 F CB -0.284 38.638 39.000 -0.130 0.000 0.984 367 F HN 0.500 nan 8.300 nan 0.000 0.472 368 V N -2.595 117.342 119.914 0.038 0.000 3.305 368 V HA -0.100 4.020 4.120 0.000 0.000 0.269 368 V C 1.461 177.499 176.094 -0.094 0.000 1.157 368 V CA 1.594 63.864 62.300 -0.050 0.000 1.157 368 V CB -0.923 30.915 31.823 0.026 0.000 0.772 368 V HN 0.194 nan 8.190 nan 0.000 0.498 369 D N 1.059 121.410 120.400 -0.082 0.000 2.264 369 D HA 0.096 4.736 4.640 0.000 0.000 0.208 369 D C 0.972 177.154 176.300 -0.197 0.000 0.966 369 D CA 0.657 54.569 54.000 -0.147 0.000 0.864 369 D CB -0.045 40.625 40.800 -0.216 0.000 0.933 369 D HN 0.461 nan 8.370 nan 0.000 0.499 370 L N 1.004 122.104 121.223 -0.205 0.000 2.453 370 L HA 0.142 4.482 4.340 0.000 0.000 0.261 370 L C 1.282 178.045 176.870 -0.179 0.000 1.179 370 L CA -0.584 54.135 54.840 -0.202 0.000 0.813 370 L CB 0.556 42.448 42.059 -0.278 0.000 1.110 370 L HN -0.049 nan 8.230 nan 0.000 0.466 371 T N -1.161 113.323 114.554 -0.117 0.000 2.856 371 T HA 0.043 4.393 4.350 0.000 0.000 0.306 371 T C 1.012 175.675 174.700 -0.060 0.000 1.062 371 T CA -0.599 61.458 62.100 -0.071 0.000 1.083 371 T CB 0.804 69.652 68.868 -0.034 0.000 0.984 371 T HN 0.490 nan 8.240 nan 0.000 0.542 372 L N 1.160 122.367 121.223 -0.026 0.000 2.013 372 L HA -0.170 4.171 4.340 0.000 0.000 0.212 372 L C 2.603 179.495 176.870 0.035 0.000 1.073 372 L CA 2.313 57.149 54.840 -0.006 0.000 0.753 372 L CB -1.388 40.678 42.059 0.012 0.000 0.890 372 L HN 1.006 nan 8.230 nan 0.000 0.432 373 H N -0.479 118.575 119.070 -0.027 0.000 2.319 373 H HA -0.195 4.361 4.556 0.000 0.000 0.297 373 H C 1.681 177.021 175.328 0.020 0.000 1.097 373 H CA 2.310 58.357 56.048 -0.001 0.000 1.285 373 H CB -0.131 29.621 29.762 -0.016 0.000 1.368 373 H HN 0.433 nan 8.280 nan 0.000 0.495 374 D N 0.425 120.961 120.400 0.227 0.000 2.149 374 D HA -0.101 4.539 4.640 0.000 0.000 0.201 374 D C 2.531 178.851 176.300 0.034 0.000 0.972 374 D CA 0.733 54.830 54.000 0.162 0.000 0.835 374 D CB -0.258 40.588 40.800 0.076 0.000 0.966 374 D HN 0.553 nan 8.370 nan 0.000 0.476 375 Q N 0.245 119.979 119.800 -0.110 0.000 2.050 375 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 375 Q C 2.377 178.460 176.000 0.138 0.000 0.980 375 Q CA 0.971 56.671 55.803 -0.172 0.000 0.840 375 Q CB -0.040 28.517 28.738 -0.301 0.000 0.898 375 Q HN 0.146 nan 8.270 nan 0.000 0.424 376 V N 0.315 120.272 119.914 0.071 0.000 2.287 376 V HA -0.305 3.815 4.120 0.000 0.000 0.248 376 V C 2.166 178.308 176.094 0.079 0.000 1.053 376 V CA 2.358 64.699 62.300 0.070 0.000 1.027 376 V CB -0.731 31.092 31.823 0.001 0.000 0.646 376 V HN 0.447 nan 8.190 nan 0.000 0.447 377 H N 0.023 119.061 119.070 -0.055 0.000 2.319 377 H HA -0.154 4.402 4.556 0.000 0.000 0.299 377 H C 2.047 177.417 175.328 0.069 0.000 1.092 377 H CA 2.125 58.154 56.048 -0.033 0.000 1.302 377 H CB -0.277 29.439 29.762 -0.076 0.000 1.373 377 H HN 0.322 nan 8.280 nan 0.000 0.497 378 L N -0.436 120.840 121.223 0.088 0.000 2.046 378 L HA -0.164 4.177 4.340 0.000 0.000 0.208 378 L C 2.627 179.563 176.870 0.111 0.000 1.077 378 L CA 1.128 56.023 54.840 0.093 0.000 0.747 378 L CB -0.399 41.823 42.059 0.272 0.000 0.896 378 L HN 0.322 nan 8.230 nan 0.000 0.432 379 L N -0.460 120.882 121.223 0.199 0.000 2.109 379 L HA -0.197 4.143 4.340 0.000 0.000 0.207 379 L C 2.601 179.618 176.870 0.245 0.000 1.086 379 L CA 1.052 56.021 54.840 0.215 0.000 0.760 379 L CB -0.282 41.910 42.059 0.221 0.000 0.910 379 L HN 0.306 nan 8.230 nan 0.000 0.437 380 E N -0.763 119.539 120.200 0.169 0.000 2.118 380 E HA -0.300 4.050 4.350 0.000 0.000 0.195 380 E C 2.330 179.036 176.600 0.178 0.000 0.992 380 E CA 1.617 58.149 56.400 0.220 0.000 0.804 380 E CB -0.078 29.678 29.700 0.092 0.000 0.741 380 E HN 0.537 nan 8.360 nan 0.000 0.458 381 C N -0.492 118.795 119.300 -0.022 0.000 2.466 381 C HA 0.176 4.637 4.460 0.000 0.000 0.278 381 C C 2.601 177.533 174.990 -0.095 0.000 1.288 381 C CA 1.165 60.121 59.018 -0.104 0.000 1.722 381 C CB -0.714 26.898 27.740 -0.214 0.000 2.017 381 C HN 0.583 nan 8.230 nan 0.000 0.488 382 A N 0.261 123.072 122.820 -0.016 0.000 2.220 382 A HA 0.128 4.448 4.320 0.000 0.000 0.211 382 A C 1.961 179.536 177.584 -0.014 0.000 1.176 382 A CA 0.514 52.538 52.037 -0.021 0.000 0.834 382 A CB -0.786 18.244 19.000 0.051 0.000 0.868 382 A HN 0.898 nan 8.150 nan 0.000 0.488 383 W N -0.419 120.886 121.300 0.008 0.000 2.338 383 W HA -0.195 4.465 4.660 0.000 0.000 0.304 383 W C 1.184 177.700 176.519 -0.004 0.000 1.212 383 W CA 1.280 58.632 57.345 0.011 0.000 1.264 383 W CB -0.982 28.489 29.460 0.019 0.000 1.142 383 W HN 0.285 nan 8.180 nan 0.000 0.512 384 L N 1.843 122.591 121.223 -0.793 0.000 2.109 384 L HA -0.055 4.285 4.340 0.000 0.000 0.207 384 L C 2.581 179.279 176.870 -0.287 0.000 1.086 384 L CA 1.957 56.374 54.840 -0.704 0.000 0.760 384 L CB -0.928 40.475 42.059 -1.093 0.000 0.910 384 L HN -0.033 nan 8.230 nan 0.000 0.437 385 E N -0.329 119.725 120.200 -0.242 0.000 2.085 385 E HA -0.260 4.090 4.350 0.000 0.000 0.194 385 E C 2.219 178.784 176.600 -0.058 0.000 0.994 385 E CA 1.851 58.182 56.400 -0.115 0.000 0.801 385 E CB -0.257 29.390 29.700 -0.088 0.000 0.743 385 E HN 0.546 nan 8.360 nan 0.000 0.453 386 I N 0.984 121.527 120.570 -0.045 0.000 2.226 386 I HA -0.279 3.892 4.170 0.000 0.000 0.245 386 I C 2.350 178.436 176.117 -0.050 0.000 1.100 386 I CA 0.927 62.187 61.300 -0.066 0.000 1.374 386 I CB -0.201 37.749 38.000 -0.082 0.000 1.057 386 I HN 0.106 nan 8.210 nan 0.000 0.413 387 L N -0.361 120.867 121.223 0.009 0.000 2.046 387 L HA -0.246 4.094 4.340 0.000 0.000 0.208 387 L C 2.630 179.506 176.870 0.010 0.000 1.077 387 L CA 1.572 56.434 54.840 0.037 0.000 0.747 387 L CB -0.436 41.696 42.059 0.121 0.000 0.896 387 L HN 0.306 nan 8.230 nan 0.000 0.432 388 M N -0.875 118.714 119.600 -0.019 0.000 2.156 388 M HA -0.209 4.272 4.480 0.000 0.000 0.264 388 M C 2.361 178.654 176.300 -0.012 0.000 1.067 388 M CA 1.661 56.935 55.300 -0.043 0.000 1.131 388 M CB -0.192 32.369 32.600 -0.066 0.000 1.368 388 M HN 0.211 nan 8.290 nan 0.000 0.416 389 I N 0.161 120.766 120.570 0.057 0.000 2.286 389 I HA -0.187 3.983 4.170 0.000 0.000 0.248 389 I C 2.229 178.553 176.117 0.345 0.000 1.115 389 I CA 1.404 62.825 61.300 0.202 0.000 1.392 389 I CB -0.358 37.781 38.000 0.232 0.000 1.065 389 I HN 0.296 nan 8.210 nan 0.000 0.418 390 G N 1.005 109.959 108.800 0.257 0.000 2.446 390 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 390 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 390 G C 1.558 176.506 174.900 0.080 0.000 1.168 390 G CA 0.967 46.216 45.100 0.248 0.000 0.771 390 G HN 0.390 nan 8.290 nan 0.000 0.551 391 L N 0.869 122.073 121.223 -0.031 0.000 2.012 391 L HA -0.042 4.298 4.340 0.000 0.000 0.210 391 L C 2.932 179.663 176.870 -0.232 0.000 1.073 391 L CA 1.578 56.305 54.840 -0.189 0.000 0.748 391 L CB -0.678 41.215 42.059 -0.277 0.000 0.891 391 L HN 0.091 nan 8.230 nan 0.000 0.431 392 V N -0.662 119.136 119.914 -0.193 0.000 2.343 392 V HA -0.330 3.790 4.120 0.000 0.000 0.247 392 V C 2.221 178.207 176.094 -0.179 0.000 1.051 392 V CA 2.209 64.329 62.300 -0.299 0.000 1.036 392 V CB -1.060 30.473 31.823 -0.484 0.000 0.654 392 V HN 0.771 nan 8.190 nan 0.000 0.451 393 W N 2.670 123.861 121.300 -0.181 0.000 2.335 393 W HA -0.250 4.410 4.660 0.000 0.000 0.311 393 W C 2.614 178.985 176.519 -0.247 0.000 1.213 393 W CA 2.216 59.428 57.345 -0.222 0.000 1.274 393 W CB -0.147 28.819 29.460 -0.824 0.000 1.148 393 W HN 0.311 nan 8.180 nan 0.000 0.498 394 R N 0.190 120.481 120.500 -0.348 0.000 2.276 394 R HA 0.034 4.374 4.340 0.000 0.000 0.203 394 R C 1.627 177.754 176.300 -0.288 0.000 1.017 394 R CA 1.423 57.269 56.100 -0.423 0.000 1.010 394 R CB -0.761 29.392 30.300 -0.246 0.000 0.900 394 R HN -0.082 nan 8.270 nan 0.000 0.469 395 S N 0.860 116.401 115.700 -0.264 0.000 2.558 395 S HA 0.086 4.556 4.470 0.000 0.000 0.217 395 S C 1.563 176.078 174.600 -0.142 0.000 0.975 395 S CA 0.112 58.204 58.200 -0.180 0.000 0.912 395 S CB 0.012 63.048 63.200 -0.274 0.000 0.776 395 S HN 0.249 nan 8.310 nan 0.000 0.526 396 M N 1.436 120.893 119.600 -0.239 0.000 2.082 396 M HA -0.135 4.345 4.480 0.000 0.000 0.258 396 M C 1.119 177.288 176.300 -0.219 0.000 1.069 396 M CA 1.400 56.569 55.300 -0.220 0.000 1.102 396 M CB -0.097 32.320 32.600 -0.306 0.000 1.336 396 M HN 0.073 nan 8.290 nan 0.000 0.404 397 E N -0.535 119.484 120.200 -0.303 0.000 2.463 397 E HA 0.010 4.360 4.350 0.000 0.000 0.191 397 E C -0.349 175.877 176.600 -0.624 0.000 1.083 397 E CA 0.536 56.683 56.400 -0.421 0.000 0.872 397 E CB -0.311 29.092 29.700 -0.494 0.000 0.966 397 E HN 0.547 nan 8.360 nan 0.000 0.491 398 H N 0.264 119.249 119.070 -0.142 0.000 2.380 398 H HA 0.253 4.809 4.556 0.000 0.000 0.231 398 H C -2.376 172.900 175.328 -0.086 0.000 1.415 398 H CA -2.081 53.903 56.048 -0.105 0.000 1.433 398 H CB 0.620 30.314 29.762 -0.112 0.000 1.544 398 H HN -0.073 nan 8.280 nan 0.000 0.503 399 P HA -0.002 nan 4.420 nan 0.000 0.261 399 P C 1.199 178.509 177.300 0.017 0.000 1.183 399 P CA 1.221 64.311 63.100 -0.016 0.000 0.761 399 P CB 0.542 32.225 31.700 -0.029 0.000 0.785 400 G N 1.877 110.689 108.800 0.020 0.000 2.159 400 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 400 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 400 G C -0.027 174.935 174.900 0.102 0.000 0.977 400 G CA -0.031 45.101 45.100 0.055 0.000 0.652 400 G HN 0.562 nan 8.290 nan 0.000 0.531 401 K N -0.644 119.801 120.400 0.075 0.000 2.477 401 K HA 0.724 5.044 4.320 0.000 0.000 0.255 401 K C -0.632 175.937 176.600 -0.051 0.000 0.952 401 K CA -0.952 55.389 56.287 0.089 0.000 0.826 401 K CB 2.192 34.732 32.500 0.068 0.000 1.331 401 K HN 0.076 nan 8.250 nan 0.000 0.437 402 L N 2.630 123.783 121.223 -0.117 0.000 2.305 402 L HA 0.363 4.703 4.340 0.000 0.000 0.284 402 L C -0.664 175.970 176.870 -0.394 0.000 1.013 402 L CA -1.010 53.564 54.840 -0.443 0.000 0.819 402 L CB 1.223 42.742 42.059 -0.901 0.000 1.227 402 L HN 0.340 nan 8.230 nan 0.000 0.417 403 L N 3.519 124.485 121.223 -0.428 0.000 2.389 403 L HA 0.261 4.601 4.340 0.000 0.000 0.265 403 L C 0.481 177.162 176.870 -0.314 0.000 1.167 403 L CA 0.370 55.008 54.840 -0.337 0.000 1.045 403 L CB -0.081 41.740 42.059 -0.397 0.000 1.351 403 L HN 0.396 nan 8.230 nan 0.000 0.419 404 F N 2.454 122.329 119.950 -0.125 0.000 2.134 404 F HA 0.051 4.578 4.527 0.000 0.000 0.299 404 F C 1.483 177.227 175.800 -0.092 0.000 1.097 404 F CA 1.236 59.180 58.000 -0.092 0.000 1.264 404 F CB -0.239 38.729 39.000 -0.053 0.000 1.001 404 F HN 0.551 nan 8.300 nan 0.000 0.479 405 A N -1.838 121.030 122.820 0.081 0.000 2.593 405 A HA 0.529 4.850 4.320 0.000 0.000 0.290 405 A C -2.061 175.482 177.584 -0.069 0.000 1.126 405 A CA -1.123 50.897 52.037 -0.027 0.000 0.695 405 A CB 0.385 19.399 19.000 0.024 0.000 1.290 405 A HN -0.161 nan 8.150 nan 0.000 0.414 406 P HA -0.137 nan 4.420 nan 0.000 0.217 406 P C 0.614 177.942 177.300 0.046 0.000 1.148 406 P CA 1.823 64.877 63.100 -0.076 0.000 0.828 406 P CB 0.058 31.679 31.700 -0.132 0.000 0.783 407 N N -1.069 117.708 118.700 0.128 0.000 2.273 407 N HA 0.113 4.853 4.740 0.000 0.000 0.231 407 N C -0.281 175.280 175.510 0.085 0.000 1.134 407 N CA -0.065 53.065 53.050 0.133 0.000 0.856 407 N CB -0.076 38.531 38.487 0.201 0.000 1.068 407 N HN 0.055 nan 8.380 nan 0.000 0.510 408 L N 0.622 121.886 121.223 0.069 0.000 2.490 408 L HA 0.472 4.813 4.340 0.000 0.000 0.261 408 L C -1.966 174.978 176.870 0.123 0.000 1.232 408 L CA -0.692 54.203 54.840 0.092 0.000 0.892 408 L CB 1.092 43.216 42.059 0.109 0.000 1.085 408 L HN 0.071 nan 8.230 nan 0.000 0.491 409 L N 3.836 125.103 121.223 0.072 0.000 2.325 409 L HA 0.750 5.090 4.340 0.000 0.000 0.281 409 L C -1.590 175.354 176.870 0.123 0.000 1.004 409 L CA -0.238 54.627 54.840 0.041 0.000 0.823 409 L CB 1.460 43.473 42.059 -0.077 0.000 1.236 409 L HN 0.378 nan 8.230 nan 0.000 0.415 410 L N 4.331 125.700 121.223 0.244 0.000 2.346 410 L HA 0.528 4.868 4.340 0.000 0.000 0.276 410 L C -0.334 176.743 176.870 0.346 0.000 1.006 410 L CA -0.532 54.494 54.840 0.311 0.000 0.817 410 L CB 1.618 43.988 42.059 0.518 0.000 1.272 410 L HN 0.737 nan 8.230 nan 0.000 0.421 411 D N 1.196 121.698 120.400 0.170 0.000 2.423 411 D HA 0.199 4.840 4.640 0.000 0.000 0.255 411 D C 1.079 177.309 176.300 -0.116 0.000 1.174 411 D CA -0.568 53.506 54.000 0.123 0.000 1.008 411 D CB 0.685 41.510 40.800 0.042 0.000 1.101 411 D HN 0.483 nan 8.370 nan 0.000 0.516 412 R N 0.073 120.499 120.500 -0.124 0.000 2.105 412 R HA -0.171 4.169 4.340 0.000 0.000 0.239 412 R C 0.927 176.916 176.300 -0.517 0.000 1.135 412 R CA 1.318 57.145 56.100 -0.455 0.000 0.967 412 R CB -0.374 29.881 30.300 -0.075 0.000 0.861 412 R HN 0.359 nan 8.270 nan 0.000 0.442 413 N N 0.772 119.311 118.700 -0.267 0.000 2.381 413 N HA -0.130 4.610 4.740 0.000 0.000 0.182 413 N C 1.432 176.812 175.510 -0.216 0.000 1.025 413 N CA 1.137 54.069 53.050 -0.198 0.000 0.888 413 N CB -0.076 38.347 38.487 -0.107 0.000 0.965 413 N HN 0.497 nan 8.380 nan 0.000 0.438 414 Q N -0.304 119.347 119.800 -0.249 0.000 2.297 414 Q HA 0.043 4.383 4.340 0.000 0.000 0.204 414 Q C 1.928 177.773 176.000 -0.258 0.000 0.962 414 Q CA 0.903 56.592 55.803 -0.191 0.000 0.879 414 Q CB -0.116 28.566 28.738 -0.094 0.000 0.947 414 Q HN 0.372 nan 8.270 nan 0.000 0.462 415 G N 1.305 109.766 108.800 -0.565 0.000 2.470 415 G HA2 -0.233 3.728 3.960 0.000 0.000 0.220 415 G HA3 -0.233 3.728 3.960 0.000 0.000 0.220 415 G C 1.134 175.926 174.900 -0.179 0.000 1.121 415 G CA 0.362 45.189 45.100 -0.456 0.000 0.766 415 G HN 0.238 nan 8.290 nan 0.000 0.553 416 K N -0.272 120.026 120.400 -0.170 0.000 2.504 416 K HA 0.036 4.356 4.320 0.000 0.000 0.195 416 K C 2.216 178.788 176.600 -0.046 0.000 1.036 416 K CA 0.185 56.423 56.287 -0.082 0.000 0.984 416 K CB -0.233 32.220 32.500 -0.078 0.000 0.788 416 K HN 0.288 nan 8.250 nan 0.000 0.488 417 C N 0.743 120.011 119.300 -0.053 0.000 2.401 417 C HA -0.083 4.377 4.460 0.000 0.000 0.276 417 C C 1.165 176.154 174.990 -0.001 0.000 1.233 417 C CA 0.288 59.288 59.018 -0.029 0.000 1.753 417 C CB -0.383 27.335 27.740 -0.037 0.000 2.029 417 C HN 0.107 nan 8.230 nan 0.000 0.478 418 V N 0.860 120.783 119.914 0.014 0.000 2.347 418 V HA 0.512 4.632 4.120 0.000 0.000 0.280 418 V C 0.246 176.397 176.094 0.095 0.000 1.021 418 V CA -0.322 62.015 62.300 0.062 0.000 0.847 418 V CB 0.539 32.402 31.823 0.067 0.000 0.990 418 V HN 0.503 nan 8.190 nan 0.000 0.444 419 E N 2.859 123.114 120.200 0.092 0.000 2.585 419 E HA 0.386 4.736 4.350 0.000 0.000 0.252 419 E C 1.479 178.176 176.600 0.163 0.000 0.981 419 E CA 0.766 57.216 56.400 0.083 0.000 0.943 419 E CB -0.206 nan 29.700 nan 0.000 0.923 419 E HN 1.923 nan 8.360 nan 0.000 0.486 420 G N 1.678 110.563 108.800 0.142 0.000 2.308 420 G HA2 -0.300 3.660 3.960 0.000 0.000 0.221 420 G HA3 -0.300 3.660 3.960 0.000 0.000 0.221 420 G C 1.393 176.407 174.900 0.190 0.000 1.032 420 G CA 0.701 45.926 45.100 0.208 0.000 0.623 420 G HN 0.702 nan 8.290 nan 0.000 0.506 421 M N 0.899 120.572 119.600 0.121 0.000 2.394 421 M HA 0.195 4.675 4.480 0.000 0.000 0.264 421 M C 2.413 178.787 176.300 0.123 0.000 1.073 421 M CA 1.727 57.053 55.300 0.045 0.000 1.111 421 M CB -0.195 32.412 32.600 0.012 0.000 1.401 421 M HN 0.312 nan 8.290 nan 0.000 0.448 422 V N 0.471 120.441 119.914 0.093 0.000 2.719 422 V HA -0.213 3.907 4.120 0.000 0.000 0.252 422 V C 2.012 178.180 176.094 0.123 0.000 1.065 422 V CA 2.011 64.364 62.300 0.087 0.000 1.086 422 V CB -0.363 31.451 31.823 -0.014 0.000 0.700 422 V HN 0.567 nan 8.190 nan 0.000 0.467 423 E N 0.224 120.483 120.200 0.098 0.000 2.049 423 E HA -0.273 4.077 4.350 0.000 0.000 0.198 423 E C 2.060 178.723 176.600 0.106 0.000 1.007 423 E CA 2.581 59.037 56.400 0.094 0.000 0.809 423 E CB -0.347 29.400 29.700 0.078 0.000 0.749 423 E HN 0.689 nan 8.360 nan 0.000 0.450 424 I N -0.077 120.554 120.570 0.102 0.000 2.179 424 I HA -0.212 3.959 4.170 0.000 0.000 0.242 424 I C 2.247 178.422 176.117 0.097 0.000 1.088 424 I CA 0.873 62.216 61.300 0.070 0.000 1.357 424 I CB -0.351 37.668 38.000 0.032 0.000 1.051 424 I HN 0.168 nan 8.210 nan 0.000 0.409 425 F N 1.972 121.931 119.950 0.014 0.000 2.065 425 F HA -0.321 4.206 4.527 0.000 0.000 0.298 425 F C 2.259 178.056 175.800 -0.004 0.000 1.112 425 F CA 2.040 60.050 58.000 0.018 0.000 1.212 425 F CB -0.303 38.718 39.000 0.035 0.000 0.975 425 F HN 0.111 nan 8.300 nan 0.000 0.476 426 D N -0.374 120.184 120.400 0.263 0.000 2.144 426 D HA -0.192 4.448 4.640 0.000 0.000 0.199 426 D C 2.400 178.737 176.300 0.062 0.000 0.984 426 D CA 1.437 55.528 54.000 0.152 0.000 0.834 426 D CB -0.337 40.531 40.800 0.113 0.000 0.955 426 D HN 0.321 nan 8.370 nan 0.000 0.465 427 M N -0.114 119.520 119.600 0.055 0.000 2.086 427 M HA -0.131 4.350 4.480 0.000 0.000 0.261 427 M C 2.312 178.586 176.300 -0.044 0.000 1.067 427 M CA 1.079 56.397 55.300 0.030 0.000 1.116 427 M CB -0.269 32.376 32.600 0.075 0.000 1.348 427 M HN -0.003 nan 8.290 nan 0.000 0.407 428 L N -0.011 121.154 121.223 -0.096 0.000 2.046 428 L HA -0.215 4.125 4.340 0.000 0.000 0.208 428 L C 2.366 179.097 176.870 -0.233 0.000 1.077 428 L CA 1.121 55.837 54.840 -0.206 0.000 0.747 428 L CB -0.618 41.256 42.059 -0.309 0.000 0.896 428 L HN 0.315 nan 8.230 nan 0.000 0.432 429 L N -0.576 120.541 121.223 -0.176 0.000 2.046 429 L HA -0.198 4.143 4.340 0.000 0.000 0.208 429 L C 2.855 179.662 176.870 -0.105 0.000 1.077 429 L CA 1.185 55.949 54.840 -0.126 0.000 0.747 429 L CB -0.732 41.322 42.059 -0.009 0.000 0.896 429 L HN 0.249 nan 8.230 nan 0.000 0.432 430 A N -0.570 122.205 122.820 -0.076 0.000 1.972 430 A HA -0.180 4.140 4.320 0.000 0.000 0.219 430 A C 2.337 179.847 177.584 -0.123 0.000 1.169 430 A CA 2.230 54.221 52.037 -0.077 0.000 0.635 430 A CB -0.784 18.183 19.000 -0.054 0.000 0.810 430 A HN 0.406 nan 8.150 nan 0.000 0.446 431 T N -0.903 113.546 114.554 -0.174 0.000 2.812 431 T HA -0.092 4.259 4.350 0.000 0.000 0.264 431 T C 2.247 176.705 174.700 -0.403 0.000 1.042 431 T CA 1.506 63.453 62.100 -0.255 0.000 1.140 431 T CB -0.278 68.422 68.868 -0.280 0.000 0.870 431 T HN 0.480 nan 8.240 nan 0.000 0.445 432 S N 0.811 116.274 115.700 -0.395 0.000 2.382 432 S HA -0.135 4.335 4.470 0.000 0.000 0.228 432 S C 2.361 176.876 174.600 -0.142 0.000 1.027 432 S CA 1.599 59.580 58.200 -0.366 0.000 0.991 432 S CB -0.588 62.439 63.200 -0.289 0.000 0.823 432 S HN 0.465 nan 8.310 nan 0.000 0.469 433 S N 0.850 116.490 115.700 -0.101 0.000 2.370 433 S HA -0.167 4.303 4.470 0.000 0.000 0.226 433 S C 2.017 176.625 174.600 0.015 0.000 1.033 433 S CA 1.755 59.932 58.200 -0.038 0.000 1.011 433 S CB -0.468 62.707 63.200 -0.041 0.000 0.852 433 S HN 0.555 nan 8.310 nan 0.000 0.457 434 R N 0.256 120.771 120.500 0.025 0.000 2.073 434 R HA 0.001 4.341 4.340 0.000 0.000 0.234 434 R C 1.825 178.270 176.300 0.241 0.000 1.134 434 R CA 1.899 58.060 56.100 0.101 0.000 0.952 434 R CB -1.212 29.136 30.300 0.080 0.000 0.850 434 R HN 0.448 nan 8.270 nan 0.000 0.433 435 F N 0.771 120.723 119.950 0.004 0.000 2.126 435 F HA -0.091 4.436 4.527 0.000 0.000 0.299 435 F C 2.476 178.288 175.800 0.020 0.000 1.096 435 F CA 1.629 59.655 58.000 0.042 0.000 1.255 435 F CB -0.853 38.189 39.000 0.071 0.000 0.997 435 F HN 0.117 nan 8.300 nan 0.000 0.479 436 R N -0.337 120.272 120.500 0.181 0.000 2.073 436 R HA -0.172 4.168 4.340 0.000 0.000 0.234 436 R C 2.177 178.505 176.300 0.046 0.000 1.134 436 R CA 1.446 57.584 56.100 0.063 0.000 0.952 436 R CB -0.108 30.195 30.300 0.005 0.000 0.850 436 R HN 0.119 nan 8.270 nan 0.000 0.433 437 M N -0.252 119.379 119.600 0.051 0.000 2.229 437 M HA -0.135 4.345 4.480 0.000 0.000 0.264 437 M C 2.061 178.381 176.300 0.033 0.000 1.063 437 M CA 1.514 56.833 55.300 0.031 0.000 1.114 437 M CB -0.481 32.135 32.600 0.027 0.000 1.387 437 M HN 0.258 nan 8.290 nan 0.000 0.420 438 M N -0.541 119.088 119.600 0.049 0.000 2.558 438 M HA -0.033 4.447 4.480 0.000 0.000 0.255 438 M C 0.262 176.576 176.300 0.024 0.000 1.113 438 M CA 0.127 55.445 55.300 0.031 0.000 1.097 438 M CB -0.432 32.183 32.600 0.025 0.000 1.426 438 M HN 0.295 nan 8.290 nan 0.000 0.488 439 N N 1.911 120.633 118.700 0.037 0.000 2.714 439 N HA -0.173 4.567 4.740 0.000 0.000 0.253 439 N C -0.790 174.752 175.510 0.053 0.000 1.024 439 N CA 0.137 53.209 53.050 0.037 0.000 0.726 439 N CB -1.199 37.300 38.487 0.020 0.000 0.908 439 N HN 0.295 nan 8.380 nan 0.000 0.542 440 L N 0.593 121.856 121.223 0.066 0.000 2.525 440 L HA 0.121 4.462 4.340 0.000 0.000 0.278 440 L C 0.509 177.501 176.870 0.203 0.000 1.218 440 L CA 0.736 55.609 54.840 0.055 0.000 0.878 440 L CB 0.513 42.519 42.059 -0.089 0.000 1.127 440 L HN 0.220 nan 8.230 nan 0.000 0.492 441 Q N 3.337 123.205 119.800 0.113 0.000 2.214 441 Q HA 0.299 4.639 4.340 0.000 0.000 0.251 441 Q C 1.024 177.040 176.000 0.027 0.000 0.936 441 Q CA 0.298 56.187 55.803 0.144 0.000 0.894 441 Q CB 1.377 30.153 28.738 0.062 0.000 1.252 441 Q HN 0.889 nan 8.270 nan 0.000 0.448 442 G N 1.466 110.311 108.800 0.076 0.000 2.442 442 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 442 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 442 G C 0.975 175.796 174.900 -0.132 0.000 1.141 442 G CA 0.942 45.919 45.100 -0.205 0.000 0.763 442 G HN 0.562 nan 8.290 nan 0.000 0.554 443 E N 0.473 120.649 120.200 -0.039 0.000 2.106 443 E HA -0.009 4.341 4.350 0.000 0.000 0.192 443 E C 2.439 179.003 176.600 -0.060 0.000 0.984 443 E CA 1.081 57.464 56.400 -0.028 0.000 0.806 443 E CB -0.099 29.607 29.700 0.009 0.000 0.750 443 E HN 0.601 nan 8.360 nan 0.000 0.458 444 E N -0.142 120.016 120.200 -0.069 0.000 2.047 444 E HA -0.169 4.181 4.350 0.000 0.000 0.191 444 E C 1.823 178.336 176.600 -0.146 0.000 0.987 444 E CA 0.839 57.185 56.400 -0.089 0.000 0.799 444 E CB -0.233 29.421 29.700 -0.078 0.000 0.752 444 E HN 0.231 nan 8.360 nan 0.000 0.449 445 F N 2.041 121.757 119.950 -0.390 0.000 2.091 445 F HA -0.266 4.261 4.527 0.000 0.000 0.299 445 F C 2.255 177.856 175.800 -0.332 0.000 1.103 445 F CA 1.785 59.488 58.000 -0.495 0.000 1.228 445 F CB -0.558 37.803 39.000 -1.066 0.000 0.984 445 F HN -0.067 nan 8.300 nan 0.000 0.477 446 V N -1.452 118.165 119.914 -0.494 0.000 2.490 446 V HA -0.256 3.864 4.120 0.000 0.000 0.250 446 V C 2.363 178.298 176.094 -0.265 0.000 1.061 446 V CA 1.721 63.754 62.300 -0.444 0.000 1.064 446 V CB -1.919 29.809 31.823 -0.158 0.000 0.670 446 V HN 0.555 nan 8.190 nan 0.000 0.461 447 C N 0.343 119.530 119.300 -0.189 0.000 2.432 447 C HA 0.002 4.462 4.460 0.000 0.000 0.277 447 C C 2.746 177.662 174.990 -0.124 0.000 1.249 447 C CA 1.304 60.253 59.018 -0.114 0.000 1.725 447 C CB -1.239 26.457 27.740 -0.073 0.000 2.028 447 C HN 0.614 nan 8.230 nan 0.000 0.477 448 L N 0.707 121.825 121.223 -0.176 0.000 2.046 448 L HA -0.178 4.162 4.340 0.000 0.000 0.208 448 L C 2.638 179.421 176.870 -0.145 0.000 1.077 448 L CA 1.614 56.372 54.840 -0.136 0.000 0.747 448 L CB -0.694 41.291 42.059 -0.124 0.000 0.896 448 L HN 0.392 nan 8.230 nan 0.000 0.432 449 K N 0.121 120.346 120.400 -0.293 0.000 2.097 449 K HA -0.183 4.137 4.320 0.000 0.000 0.205 449 K C 2.396 179.038 176.600 0.071 0.000 1.050 449 K CA 1.592 57.748 56.287 -0.219 0.000 0.938 449 K CB -0.004 32.166 32.500 -0.552 0.000 0.718 449 K HN 0.323 nan 8.250 nan 0.000 0.442 450 S N 0.376 116.123 115.700 0.078 0.000 2.406 450 S HA -0.097 4.373 4.470 0.000 0.000 0.228 450 S C 1.984 176.600 174.600 0.027 0.000 1.020 450 S CA 0.819 59.065 58.200 0.078 0.000 0.965 450 S CB -0.415 62.781 63.200 -0.008 0.000 0.798 450 S HN 0.324 nan 8.310 nan 0.000 0.488 451 I N 1.401 121.973 120.570 0.004 0.000 2.179 451 I HA -0.155 4.015 4.170 0.000 0.000 0.242 451 I C 2.429 178.561 176.117 0.024 0.000 1.088 451 I CA 1.425 62.731 61.300 0.011 0.000 1.357 451 I CB -0.425 37.576 38.000 0.001 0.000 1.051 451 I HN 0.308 nan 8.210 nan 0.000 0.409 452 I N 0.146 120.731 120.570 0.024 0.000 2.118 452 I HA -0.338 3.832 4.170 0.000 0.000 0.241 452 I C 2.568 178.717 176.117 0.053 0.000 1.070 452 I CA 1.351 62.668 61.300 0.028 0.000 1.327 452 I CB -0.401 37.611 38.000 0.020 0.000 1.034 452 I HN 0.250 nan 8.210 nan 0.000 0.405 453 L N 0.776 122.060 121.223 0.101 0.000 2.013 453 L HA -0.222 4.118 4.340 0.000 0.000 0.212 453 L C 2.194 179.125 176.870 0.101 0.000 1.073 453 L CA 2.018 56.923 54.840 0.108 0.000 0.753 453 L CB -0.462 41.636 42.059 0.064 0.000 0.890 453 L HN 0.166 nan 8.230 nan 0.000 0.432 454 L N -1.021 120.249 121.223 0.079 0.000 2.375 454 L HA -0.008 4.332 4.340 0.000 0.000 0.215 454 L C 2.030 178.936 176.870 0.060 0.000 1.108 454 L CA 0.899 55.790 54.840 0.086 0.000 0.830 454 L CB -0.442 41.650 42.059 0.055 0.000 0.959 454 L HN 0.402 nan 8.230 nan 0.000 0.457 455 N N -0.691 118.035 118.700 0.042 0.000 2.439 455 N HA -0.082 4.658 4.740 0.000 0.000 0.176 455 N C 1.839 177.333 175.510 -0.026 0.000 1.029 455 N CA 0.874 53.937 53.050 0.022 0.000 0.886 455 N CB 0.238 38.732 38.487 0.011 0.000 1.057 455 N HN -0.055 nan 8.380 nan 0.000 0.437 456 S N -1.028 114.658 115.700 -0.025 0.000 2.382 456 S HA -0.018 4.453 4.470 0.000 0.000 0.228 456 S C 1.568 176.129 174.600 -0.065 0.000 1.027 456 S CA 1.293 59.455 58.200 -0.064 0.000 0.991 456 S CB -0.542 62.626 63.200 -0.055 0.000 0.823 456 S HN 0.579 nan 8.310 nan 0.000 0.469 457 G N -0.024 108.762 108.800 -0.024 0.000 3.434 457 G HA2 0.224 4.184 3.960 0.000 0.000 0.258 457 G HA3 0.224 4.184 3.960 0.000 0.000 0.258 457 G C 0.873 175.915 174.900 0.237 0.000 1.128 457 G CA -0.174 44.950 45.100 0.040 0.000 0.792 457 G HN 0.354 nan 8.290 nan 0.000 0.539 458 V N -0.297 119.703 119.914 0.143 0.000 2.951 458 V HA 0.018 4.139 4.120 0.000 0.000 0.255 458 V C 1.979 178.268 176.094 0.325 0.000 1.088 458 V CA 0.903 63.316 62.300 0.187 0.000 1.109 458 V CB -0.457 31.436 31.823 0.117 0.000 0.724 458 V HN 0.442 nan 8.190 nan 0.000 0.471 459 Y N 1.259 121.632 120.300 0.122 0.000 2.314 459 Y HA 0.030 4.581 4.550 0.000 0.000 0.293 459 Y C 2.058 178.010 175.900 0.087 0.000 1.129 459 Y CA 0.460 58.628 58.100 0.113 0.000 1.201 459 Y CB -1.315 37.203 38.460 0.097 0.000 0.999 459 Y HN 0.478 nan 8.280 nan 0.000 0.541 470 E N 0.673 120.878 120.200 0.009 0.000 2.015 470 E HA -0.169 4.181 4.350 0.000 0.000 0.191 470 E C 2.135 178.755 176.600 0.033 0.000 0.991 470 E CA 2.655 59.067 56.400 0.020 0.000 0.802 470 E CB -0.785 28.914 29.700 -0.002 0.000 0.759 470 E HN 0.942 nan 8.360 nan 0.000 0.447 471 E N 0.430 120.631 120.200 0.002 0.000 2.108 471 E HA -0.269 4.081 4.350 0.000 0.000 0.203 471 E C 2.425 179.046 176.600 0.035 0.000 1.022 471 E CA 3.411 59.815 56.400 0.007 0.000 0.823 471 E CB -1.444 28.239 29.700 -0.029 0.000 0.744 471 E HN 0.837 nan 8.360 nan 0.000 0.456 472 K N 0.581 120.983 120.400 0.003 0.000 2.155 472 K HA -0.038 4.282 4.320 0.000 0.000 0.203 472 K C 1.992 178.554 176.600 -0.064 0.000 1.052 472 K CA 1.689 57.944 56.287 -0.053 0.000 0.948 472 K CB -0.825 31.663 32.500 -0.021 0.000 0.728 472 K HN 0.645 nan 8.250 nan 0.000 0.448 473 D N -0.546 119.891 120.400 0.062 0.000 2.097 473 D HA -0.244 4.397 4.640 0.000 0.000 0.195 473 D C 1.914 178.275 176.300 0.102 0.000 0.989 473 D CA 1.637 55.712 54.000 0.125 0.000 0.827 473 D CB -0.147 40.714 40.800 0.101 0.000 0.966 473 D HN 0.720 nan 8.370 nan 0.000 0.456 474 H N -0.123 118.946 119.070 -0.001 0.000 2.352 474 H HA -0.086 4.470 4.556 0.000 0.000 0.299 474 H C 2.023 177.341 175.328 -0.016 0.000 1.097 474 H CA 1.959 58.002 56.048 -0.008 0.000 1.311 474 H CB -0.353 29.394 29.762 -0.025 0.000 1.377 474 H HN 0.259 nan 8.280 nan 0.000 0.504 475 I N 0.021 120.526 120.570 -0.109 0.000 2.264 475 I HA -0.327 3.843 4.170 0.000 0.000 0.248 475 I C 2.184 178.204 176.117 -0.162 0.000 1.111 475 I CA 1.352 62.544 61.300 -0.180 0.000 1.382 475 I CB -0.358 37.550 38.000 -0.154 0.000 1.060 475 I HN 0.470 nan 8.210 nan 0.000 0.418 476 H N 0.691 119.747 119.070 -0.024 0.000 2.389 476 H HA -0.036 4.520 4.556 0.000 0.000 0.299 476 H C 2.397 177.699 175.328 -0.043 0.000 1.081 476 H CA 1.143 57.185 56.048 -0.010 0.000 1.345 476 H CB -0.159 29.610 29.762 0.012 0.000 1.393 476 H HN 0.323 nan 8.280 nan 0.000 0.520 477 R N 0.026 120.544 120.500 0.030 0.000 2.075 477 R HA -0.062 4.278 4.340 0.000 0.000 0.232 477 R C 2.426 178.676 176.300 -0.082 0.000 1.126 477 R CA 1.054 57.137 56.100 -0.029 0.000 0.963 477 R CB -0.170 30.103 30.300 -0.046 0.000 0.858 477 R HN 0.073 nan 8.270 nan 0.000 0.435 478 V N 1.540 121.348 119.914 -0.177 0.000 2.358 478 V HA -0.214 3.906 4.120 0.000 0.000 0.246 478 V C 2.321 178.377 176.094 -0.063 0.000 1.047 478 V CA 1.533 63.741 62.300 -0.153 0.000 1.035 478 V CB -0.417 31.272 31.823 -0.223 0.000 0.658 478 V HN 0.270 nan 8.190 nan 0.000 0.452 479 L N -0.137 121.070 121.223 -0.026 0.000 2.042 479 L HA -0.220 4.120 4.340 0.000 0.000 0.210 479 L C 2.406 179.290 176.870 0.023 0.000 1.076 479 L CA 1.674 56.528 54.840 0.022 0.000 0.749 479 L CB -0.700 41.412 42.059 0.088 0.000 0.893 479 L HN 0.346 nan 8.230 nan 0.000 0.432 480 D N -0.204 120.210 120.400 0.024 0.000 2.144 480 D HA -0.174 4.466 4.640 0.000 0.000 0.199 480 D C 2.207 178.508 176.300 0.003 0.000 0.984 480 D CA 0.968 54.978 54.000 0.016 0.000 0.834 480 D CB -0.067 40.742 40.800 0.014 0.000 0.955 480 D HN 0.179 nan 8.370 nan 0.000 0.465 481 K N 0.379 120.772 120.400 -0.013 0.000 2.063 481 K HA -0.087 4.234 4.320 0.000 0.000 0.208 481 K C 2.305 178.895 176.600 -0.018 0.000 1.048 481 K CA 0.603 56.877 56.287 -0.021 0.000 0.928 481 K CB -0.254 32.224 32.500 -0.037 0.000 0.713 481 K HN 0.250 nan 8.250 nan 0.000 0.442 482 I N 0.628 121.188 120.570 -0.016 0.000 2.315 482 I HA -0.243 3.927 4.170 0.000 0.000 0.248 482 I C 2.197 178.315 176.117 0.001 0.000 1.117 482 I CA 1.150 62.442 61.300 -0.013 0.000 1.404 482 I CB -0.569 37.420 38.000 -0.017 0.000 1.071 482 I HN 0.127 nan 8.210 nan 0.000 0.419 483 T N 0.341 114.901 114.554 0.010 0.000 2.652 483 T HA -0.201 4.149 4.350 0.000 0.000 0.267 483 T C 1.519 176.238 174.700 0.032 0.000 1.039 483 T CA 1.773 63.886 62.100 0.022 0.000 1.153 483 T CB -0.380 68.504 68.868 0.026 0.000 0.863 483 T HN 0.313 nan 8.240 nan 0.000 0.428 484 D N 0.870 121.285 120.400 0.026 0.000 2.133 484 D HA -0.085 4.555 4.640 0.000 0.000 0.195 484 D C 2.324 178.654 176.300 0.050 0.000 0.997 484 D CA 1.323 55.344 54.000 0.034 0.000 0.840 484 D CB -0.673 40.135 40.800 0.013 0.000 0.947 484 D HN 0.357 nan 8.370 nan 0.000 0.452 485 T N 0.941 115.511 114.554 0.026 0.000 2.777 485 T HA -0.051 4.299 4.350 0.000 0.000 0.266 485 T C 2.250 177.003 174.700 0.088 0.000 1.040 485 T CA 0.407 62.530 62.100 0.038 0.000 1.141 485 T CB -0.299 68.565 68.868 -0.006 0.000 0.868 485 T HN 0.115 nan 8.240 nan 0.000 0.444 486 L N 0.563 121.815 121.223 0.048 0.000 2.042 486 L HA -0.110 4.230 4.340 0.000 0.000 0.210 486 L C 2.501 179.399 176.870 0.046 0.000 1.076 486 L CA 1.047 55.909 54.840 0.036 0.000 0.749 486 L CB -0.512 41.557 42.059 0.016 0.000 0.893 486 L HN 0.256 nan 8.230 nan 0.000 0.432 487 I N -0.671 119.935 120.570 0.061 0.000 2.226 487 I HA -0.314 3.856 4.170 0.000 0.000 0.245 487 I C 2.506 178.656 176.117 0.054 0.000 1.100 487 I CA 1.675 63.007 61.300 0.052 0.000 1.374 487 I CB -1.207 36.834 38.000 0.068 0.000 1.057 487 I HN 0.418 nan 8.210 nan 0.000 0.413 488 H N 1.453 120.521 119.070 -0.004 0.000 2.319 488 H HA -0.171 4.386 4.556 0.000 0.000 0.299 488 H C 2.251 177.574 175.328 -0.009 0.000 1.092 488 H CA 1.907 57.952 56.048 -0.006 0.000 1.302 488 H CB -0.260 29.499 29.762 -0.004 0.000 1.373 488 H HN 0.208 nan 8.280 nan 0.000 0.497 489 L N -0.452 120.752 121.223 -0.032 0.000 2.042 489 L HA -0.211 4.129 4.340 0.000 0.000 0.210 489 L C 2.736 179.544 176.870 -0.104 0.000 1.076 489 L CA 1.740 56.527 54.840 -0.088 0.000 0.749 489 L CB -0.374 41.693 42.059 0.013 0.000 0.893 489 L HN 0.434 nan 8.230 nan 0.000 0.432 490 M N -0.936 118.626 119.600 -0.063 0.000 2.132 490 M HA -0.149 4.331 4.480 0.000 0.000 0.263 490 M C 2.516 178.768 176.300 -0.080 0.000 1.065 490 M CA 1.710 56.975 55.300 -0.059 0.000 1.122 490 M CB -0.486 32.091 32.600 -0.039 0.000 1.365 490 M HN 0.305 nan 8.290 nan 0.000 0.411 491 A N 0.496 123.259 122.820 -0.096 0.000 1.902 491 A HA -0.197 4.124 4.320 0.000 0.000 0.217 491 A C 2.163 179.676 177.584 -0.119 0.000 1.181 491 A CA 1.880 53.858 52.037 -0.099 0.000 0.623 491 A CB -0.659 18.290 19.000 -0.084 0.000 0.818 491 A HN 0.440 nan 8.150 nan 0.000 0.443 492 K N -0.294 119.993 120.400 -0.190 0.000 2.103 492 K HA -0.089 4.232 4.320 0.000 0.000 0.207 492 K C 1.861 178.397 176.600 -0.108 0.000 1.048 492 K CA 1.182 57.358 56.287 -0.185 0.000 0.930 492 K CB -0.273 32.046 32.500 -0.302 0.000 0.716 492 K HN 0.388 nan 8.250 nan 0.000 0.444 493 A N -0.077 122.688 122.820 -0.091 0.000 2.206 493 A HA 0.135 4.455 4.320 0.000 0.000 0.211 493 A C 1.309 178.865 177.584 -0.047 0.000 1.158 493 A CA 1.036 53.039 52.037 -0.057 0.000 0.761 493 A CB -0.339 18.633 19.000 -0.045 0.000 0.801 493 A HN 0.569 nan 8.150 nan 0.000 0.473 494 G N -1.422 107.345 108.800 -0.055 0.000 2.141 494 G HA2 -0.174 3.786 3.960 0.000 0.000 0.231 494 G HA3 -0.174 3.786 3.960 0.000 0.000 0.231 494 G C 0.049 174.923 174.900 -0.043 0.000 0.984 494 G CA 0.043 45.116 45.100 -0.045 0.000 0.660 494 G HN 0.389 nan 8.290 nan 0.000 0.525 495 L N 1.996 123.190 121.223 -0.049 0.000 2.456 495 L HA 0.373 4.713 4.340 0.000 0.000 0.272 495 L C 1.729 178.563 176.870 -0.061 0.000 1.189 495 L CA 0.356 55.166 54.840 -0.050 0.000 0.846 495 L CB 0.338 42.366 42.059 -0.051 0.000 1.111 495 L HN 0.460 nan 8.230 nan 0.000 0.475 496 T N -0.579 113.941 114.554 -0.057 0.000 2.802 496 T HA 0.073 4.423 4.350 0.000 0.000 0.305 496 T C 1.066 175.700 174.700 -0.110 0.000 1.053 496 T CA -0.677 61.383 62.100 -0.067 0.000 1.058 496 T CB 1.036 69.875 68.868 -0.049 0.000 0.988 496 T HN 0.475 nan 8.240 nan 0.000 0.539 497 L N 0.774 121.918 121.223 -0.131 0.000 2.013 497 L HA -0.119 4.221 4.340 0.000 0.000 0.212 497 L C 2.974 179.650 176.870 -0.323 0.000 1.073 497 L CA 2.194 56.885 54.840 -0.248 0.000 0.753 497 L CB -1.190 40.762 42.059 -0.179 0.000 0.890 497 L HN 0.978 nan 8.230 nan 0.000 0.432 498 Q N -1.121 118.595 119.800 -0.141 0.000 2.061 498 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 498 Q C 2.218 178.190 176.000 -0.048 0.000 0.984 498 Q CA 2.259 58.030 55.803 -0.054 0.000 0.846 498 Q CB -0.149 28.586 28.738 -0.005 0.000 0.902 498 Q HN 0.682 nan 8.270 nan 0.000 0.421 499 Q N -0.277 119.488 119.800 -0.059 0.000 2.124 499 Q HA -0.218 4.123 4.340 0.000 0.000 0.202 499 Q C 2.160 178.134 176.000 -0.043 0.000 0.977 499 Q CA 1.651 57.431 55.803 -0.038 0.000 0.850 499 Q CB 0.004 28.720 28.738 -0.037 0.000 0.901 499 Q HN 0.495 nan 8.270 nan 0.000 0.429 500 Q N -0.404 119.335 119.800 -0.100 0.000 2.050 500 Q HA -0.195 4.146 4.340 0.000 0.000 0.202 500 Q C 1.802 177.794 176.000 -0.013 0.000 0.980 500 Q CA 1.571 57.318 55.803 -0.094 0.000 0.840 500 Q CB -0.172 28.462 28.738 -0.174 0.000 0.898 500 Q HN 0.612 nan 8.270 nan 0.000 0.424 501 H N 0.061 119.132 119.070 0.002 0.000 2.353 501 H HA -0.115 4.441 4.556 0.000 0.000 0.300 501 H C 2.252 177.583 175.328 0.005 0.000 1.090 501 H CA 1.035 57.085 56.048 0.004 0.000 1.327 501 H CB 0.171 29.936 29.762 0.005 0.000 1.383 501 H HN 0.281 nan 8.280 nan 0.000 0.508 502 Q N 0.376 120.247 119.800 0.118 0.000 2.050 502 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 502 Q C 2.408 178.438 176.000 0.049 0.000 0.980 502 Q CA 1.148 56.992 55.803 0.068 0.000 0.840 502 Q CB -0.024 28.741 28.738 0.044 0.000 0.898 502 Q HN 0.366 nan 8.270 nan 0.000 0.424 503 R N 0.441 120.962 120.500 0.035 0.000 2.090 503 R HA -0.140 4.200 4.340 0.000 0.000 0.228 503 R C 2.245 178.560 176.300 0.025 0.000 1.110 503 R CA 0.715 56.827 56.100 0.021 0.000 0.973 503 R CB -0.185 30.117 30.300 0.004 0.000 0.869 503 R HN 0.200 nan 8.270 nan 0.000 0.440 504 L N 0.904 122.152 121.223 0.042 0.000 2.012 504 L HA -0.130 4.210 4.340 0.000 0.000 0.210 504 L C 2.252 179.147 176.870 0.041 0.000 1.073 504 L CA 2.294 57.161 54.840 0.045 0.000 0.748 504 L CB -0.800 41.304 42.059 0.075 0.000 0.891 504 L HN 0.247 nan 8.230 nan 0.000 0.431 505 A N -1.189 121.661 122.820 0.050 0.000 1.877 505 A HA -0.276 4.045 4.320 0.000 0.000 0.216 505 A C 2.182 179.793 177.584 0.045 0.000 1.186 505 A CA 1.881 53.944 52.037 0.043 0.000 0.620 505 A CB -0.649 18.377 19.000 0.042 0.000 0.822 505 A HN 0.666 nan 8.150 nan 0.000 0.443 506 Q N -0.423 119.402 119.800 0.042 0.000 2.096 506 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 506 Q C 2.085 178.114 176.000 0.049 0.000 0.982 506 Q CA 1.606 57.436 55.803 0.045 0.000 0.850 506 Q CB -0.346 28.412 28.738 0.034 0.000 0.901 506 Q HN 0.683 nan 8.270 nan 0.000 0.422 507 L N 0.027 121.266 121.223 0.026 0.000 2.056 507 L HA -0.167 4.173 4.340 0.000 0.000 0.207 507 L C 2.218 179.110 176.870 0.038 0.000 1.078 507 L CA 0.841 55.685 54.840 0.008 0.000 0.749 507 L CB -0.315 41.727 42.059 -0.028 0.000 0.901 507 L HN 0.273 nan 8.230 nan 0.000 0.433 508 L N -0.620 120.627 121.223 0.040 0.000 2.141 508 L HA -0.186 4.154 4.340 0.000 0.000 0.209 508 L C 2.433 179.343 176.870 0.066 0.000 1.094 508 L CA 0.850 55.717 54.840 0.045 0.000 0.763 508 L CB -0.339 41.741 42.059 0.035 0.000 0.908 508 L HN 0.288 nan 8.230 nan 0.000 0.437 509 L N -0.392 120.880 121.223 0.083 0.000 2.201 509 L HA -0.200 4.140 4.340 0.000 0.000 0.212 509 L C 2.446 179.445 176.870 0.214 0.000 1.105 509 L CA 1.066 55.975 54.840 0.115 0.000 0.775 509 L CB -0.330 41.800 42.059 0.119 0.000 0.913 509 L HN 0.229 nan 8.230 nan 0.000 0.440 510 I N -0.061 120.638 120.570 0.216 0.000 2.335 510 I HA -0.337 3.833 4.170 0.000 0.000 0.251 510 I C 2.304 178.570 176.117 0.248 0.000 1.129 510 I CA 1.337 62.809 61.300 0.287 0.000 1.402 510 I CB -0.195 37.976 38.000 0.285 0.000 1.069 510 I HN 0.250 nan 8.210 nan 0.000 0.424 511 L N -0.442 120.871 121.223 0.150 0.000 2.201 511 L HA -0.183 4.157 4.340 0.000 0.000 0.212 511 L C 2.673 179.572 176.870 0.050 0.000 1.105 511 L CA 1.169 56.065 54.840 0.093 0.000 0.775 511 L CB -0.712 41.377 42.059 0.051 0.000 0.913 511 L HN 0.294 nan 8.230 nan 0.000 0.440 512 S N -0.660 115.050 115.700 0.016 0.000 2.368 512 S HA -0.207 4.263 4.470 0.000 0.000 0.225 512 S C 2.020 176.537 174.600 -0.137 0.000 1.030 512 S CA 1.059 59.202 58.200 -0.095 0.000 0.999 512 S CB -0.280 62.811 63.200 -0.182 0.000 0.844 512 S HN 0.480 nan 8.310 nan 0.000 0.459 513 H N 0.656 119.754 119.070 0.046 0.000 2.389 513 H HA 0.036 4.593 4.556 0.000 0.000 0.299 513 H C 2.196 177.569 175.328 0.076 0.000 1.081 513 H CA 1.487 57.571 56.048 0.061 0.000 1.345 513 H CB -0.209 29.578 29.762 0.043 0.000 1.393 513 H HN 0.400 nan 8.280 nan 0.000 0.520 514 I N 0.871 121.537 120.570 0.159 0.000 2.252 514 I HA -0.209 3.961 4.170 0.000 0.000 0.245 514 I C 2.675 178.810 176.117 0.030 0.000 1.102 514 I CA 0.853 62.202 61.300 0.082 0.000 1.385 514 I CB -0.636 37.414 38.000 0.084 0.000 1.064 514 I HN 0.101 nan 8.210 nan 0.000 0.414 515 R N 0.616 121.129 120.500 0.022 0.000 2.083 515 R HA -0.246 4.094 4.340 0.000 0.000 0.237 515 R C 2.501 178.804 176.300 0.005 0.000 1.137 515 R CA 1.886 57.978 56.100 -0.012 0.000 0.951 515 R CB -0.801 29.487 30.300 -0.021 0.000 0.851 515 R HN 0.381 nan 8.270 nan 0.000 0.434 516 H N -0.394 118.643 119.070 -0.054 0.000 2.290 516 H HA -0.098 4.458 4.556 0.000 0.000 0.298 516 H C 1.862 177.172 175.328 -0.029 0.000 1.087 516 H CA 2.686 58.709 56.048 -0.043 0.000 1.291 516 H CB -0.126 29.612 29.762 -0.040 0.000 1.369 516 H HN 0.197 nan 8.280 nan 0.000 0.492 517 M N -1.089 118.505 119.600 -0.009 0.000 2.132 517 M HA -0.171 4.309 4.480 0.000 0.000 0.263 517 M C 2.661 178.888 176.300 -0.120 0.000 1.065 517 M CA 1.634 56.891 55.300 -0.071 0.000 1.122 517 M CB -0.230 32.364 32.600 -0.010 0.000 1.365 517 M HN 0.306 nan 8.290 nan 0.000 0.411 518 S N 0.736 116.364 115.700 -0.118 0.000 2.368 518 S HA -0.157 4.313 4.470 0.000 0.000 0.225 518 S C 1.416 175.909 174.600 -0.178 0.000 1.030 518 S CA 1.866 59.961 58.200 -0.175 0.000 0.999 518 S CB -0.482 62.598 63.200 -0.200 0.000 0.844 518 S HN 0.541 nan 8.310 nan 0.000 0.459 519 N N 0.379 118.984 118.700 -0.158 0.000 2.120 519 N HA -0.084 4.656 4.740 0.000 0.000 0.188 519 N C 1.770 177.196 175.510 -0.141 0.000 1.024 519 N CA 1.160 54.125 53.050 -0.141 0.000 0.852 519 N CB -0.061 38.351 38.487 -0.124 0.000 1.003 519 N HN 0.222 nan 8.380 nan 0.000 0.424 520 K N 0.777 121.060 120.400 -0.196 0.000 2.057 520 K HA -0.032 4.288 4.320 0.000 0.000 0.207 520 K C 2.150 178.717 176.600 -0.055 0.000 1.049 520 K CA 1.047 57.248 56.287 -0.143 0.000 0.931 520 K CB -1.034 31.348 32.500 -0.197 0.000 0.714 520 K HN 0.251 nan 8.250 nan 0.000 0.440 521 G N 1.316 110.069 108.800 -0.078 0.000 2.446 521 G HA2 -0.241 3.720 3.960 0.000 0.000 0.217 521 G HA3 -0.241 3.720 3.960 0.000 0.000 0.217 521 G C 1.526 176.418 174.900 -0.014 0.000 1.168 521 G CA 0.794 45.862 45.100 -0.052 0.000 0.771 521 G HN 0.116 nan 8.290 nan 0.000 0.551 522 M N 0.481 120.039 119.600 -0.070 0.000 2.117 522 M HA -0.004 4.476 4.480 0.000 0.000 0.262 522 M C 2.266 178.579 176.300 0.020 0.000 1.065 522 M CA 0.958 56.234 55.300 -0.039 0.000 1.114 522 M CB -1.227 31.320 32.600 -0.090 0.000 1.361 522 M HN 0.370 nan 8.290 nan 0.000 0.408 523 E N -0.679 119.526 120.200 0.008 0.000 2.049 523 E HA -0.272 4.078 4.350 0.000 0.000 0.198 523 E C 2.154 178.786 176.600 0.053 0.000 1.007 523 E CA 1.405 57.817 56.400 0.020 0.000 0.809 523 E CB -0.260 29.441 29.700 0.001 0.000 0.749 523 E HN 0.484 nan 8.360 nan 0.000 0.450 524 H N 0.816 119.879 119.070 -0.011 0.000 2.290 524 H HA -0.127 4.429 4.556 0.000 0.000 0.298 524 H C 2.295 177.634 175.328 0.019 0.000 1.087 524 H CA 1.540 57.590 56.048 0.005 0.000 1.291 524 H CB -0.281 29.486 29.762 0.007 0.000 1.369 524 H HN 0.140 nan 8.280 nan 0.000 0.492 525 L N -0.467 120.906 121.223 0.249 0.000 2.012 525 L HA -0.240 4.100 4.340 0.000 0.000 0.210 525 L C 3.383 180.321 176.870 0.113 0.000 1.073 525 L CA 1.963 56.921 54.840 0.197 0.000 0.748 525 L CB -1.366 40.801 42.059 0.180 0.000 0.891 525 L HN 0.367 nan 8.230 nan 0.000 0.431 526 Y N 0.046 120.394 120.300 0.081 0.000 2.224 526 Y HA -0.251 4.299 4.550 0.000 0.000 0.289 526 Y C 2.859 178.771 175.900 0.021 0.000 1.146 526 Y CA 1.828 59.959 58.100 0.052 0.000 1.182 526 Y CB -1.210 37.275 38.460 0.043 0.000 0.983 526 Y HN 0.437 nan 8.280 nan 0.000 0.524 527 S N 0.099 115.794 115.700 -0.008 0.000 2.453 527 S HA -0.193 4.277 4.470 0.000 0.000 0.231 527 S C 1.873 176.441 174.600 -0.053 0.000 1.005 527 S CA 1.503 59.677 58.200 -0.043 0.000 0.949 527 S CB -0.836 62.312 63.200 -0.086 0.000 0.774 527 S HN 0.916 nan 8.310 nan 0.000 0.510 528 M N -0.235 119.339 119.600 -0.045 0.000 2.509 528 M HA 0.275 4.755 4.480 0.000 0.000 0.250 528 M C 0.566 176.871 176.300 0.009 0.000 1.132 528 M CA -0.019 55.265 55.300 -0.026 0.000 1.080 528 M CB -0.117 32.477 32.600 -0.010 0.000 1.408 528 M HN -0.011 nan 8.290 nan 0.000 0.484 529 K N 0.000 120.413 120.400 0.021 0.000 2.780 529 K HA 0.000 4.320 4.320 0.000 0.000 0.191 529 K CA 0.000 56.301 56.287 0.023 0.000 0.838 529 K CB 0.000 32.521 32.500 0.035 0.000 1.064 529 K HN 0.000 nan 8.250 nan 0.000 0.543