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 1r5k_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDXXX XFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP LYDLLLEMLD 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 0.000 176.880 176.870 0.017 0.000 1.165 306 L CA 0.000 54.851 54.840 0.019 0.000 0.813 306 L CB 0.000 42.065 42.059 0.010 0.000 0.961 307 A N 0.608 123.446 122.820 0.031 0.000 1.978 307 A HA 0.010 4.330 4.320 0.000 0.000 0.220 307 A C 2.038 179.616 177.584 -0.010 0.000 1.170 307 A CA 2.115 54.158 52.037 0.010 0.000 0.636 307 A CB -0.549 18.465 19.000 0.023 0.000 0.810 307 A HN 0.294 nan 8.150 nan 0.000 0.448 308 L N 0.346 121.570 121.223 0.001 0.000 2.465 308 L HA -0.016 4.324 4.340 0.000 0.000 0.224 308 L C 2.246 179.108 176.870 -0.013 0.000 1.145 308 L CA 1.977 56.808 54.840 -0.015 0.000 0.834 308 L CB -0.440 41.618 42.059 -0.001 0.000 0.944 308 L HN 0.525 nan 8.230 nan 0.000 0.451 309 S N -2.539 113.156 115.700 -0.008 0.000 2.524 309 S HA 0.229 4.699 4.470 0.000 0.000 0.215 309 S C 0.757 175.345 174.600 -0.019 0.000 0.986 309 S CA -0.451 57.742 58.200 -0.011 0.000 0.911 309 S CB -0.211 62.986 63.200 -0.005 0.000 0.805 309 S HN 0.153 nan 8.310 nan 0.000 0.501 310 L N 3.475 124.684 121.223 -0.024 0.000 2.529 310 L HA 0.131 4.471 4.340 0.000 0.000 0.287 310 L C 1.178 178.019 176.870 -0.048 0.000 1.241 310 L CA -0.051 54.768 54.840 -0.034 0.000 0.857 310 L CB 0.084 42.121 42.059 -0.037 0.000 1.113 310 L HN 0.317 nan 8.230 nan 0.000 0.504 311 T N -0.643 113.874 114.554 -0.061 0.000 2.824 311 T HA 0.386 4.736 4.350 0.000 0.000 0.277 311 T C 1.177 175.796 174.700 -0.136 0.000 0.975 311 T CA -0.279 61.765 62.100 -0.093 0.000 0.966 311 T CB 1.437 70.248 68.868 -0.095 0.000 1.054 311 T HN 0.624 nan 8.240 nan 0.000 0.533 312 A N 0.603 123.287 122.820 -0.227 0.000 1.948 312 A HA -0.122 4.198 4.320 0.000 0.000 0.220 312 A C 1.905 179.339 177.584 -0.251 0.000 1.177 312 A CA 1.931 53.791 52.037 -0.295 0.000 0.636 312 A CB -1.061 17.578 19.000 -0.602 0.000 0.815 312 A HN 0.871 nan 8.150 nan 0.000 0.449 313 D N -0.838 119.412 120.400 -0.250 0.000 2.162 313 D HA -0.070 4.570 4.640 0.000 0.000 0.203 313 D C 2.142 178.396 176.300 -0.076 0.000 0.967 313 D CA 1.194 55.116 54.000 -0.130 0.000 0.840 313 D CB -0.446 40.301 40.800 -0.088 0.000 0.972 313 D HN 0.588 nan 8.370 nan 0.000 0.482 314 Q N -0.494 119.261 119.800 -0.075 0.000 2.170 314 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 314 Q C 1.941 177.912 176.000 -0.048 0.000 0.976 314 Q CA 0.976 56.749 55.803 -0.049 0.000 0.858 314 Q CB -0.042 28.669 28.738 -0.045 0.000 0.907 314 Q HN 0.192 nan 8.270 nan 0.000 0.433 315 M N -0.482 119.080 119.600 -0.063 0.000 2.098 315 M HA -0.112 4.368 4.480 0.000 0.000 0.262 315 M C 1.898 178.170 176.300 -0.046 0.000 1.072 315 M CA 1.386 56.653 55.300 -0.055 0.000 1.133 315 M CB -0.288 32.274 32.600 -0.064 0.000 1.344 315 M HN -0.012 nan 8.290 nan 0.000 0.414 316 V N -0.295 119.591 119.914 -0.047 0.000 2.282 316 V HA -0.318 3.802 4.120 0.000 0.000 0.249 316 V C 2.502 178.585 176.094 -0.019 0.000 1.057 316 V CA 2.207 64.488 62.300 -0.031 0.000 1.032 316 V CB -1.229 30.582 31.823 -0.020 0.000 0.645 316 V HN 0.599 nan 8.190 nan 0.000 0.447 317 S N -0.605 115.085 115.700 -0.018 0.000 2.353 317 S HA -0.233 4.237 4.470 0.000 0.000 0.222 317 S C 2.199 176.796 174.600 -0.004 0.000 1.035 317 S CA 1.631 59.827 58.200 -0.007 0.000 1.025 317 S CB -0.499 62.696 63.200 -0.009 0.000 0.902 317 S HN 0.677 nan 8.310 nan 0.000 0.440 318 A N 1.098 123.909 122.820 -0.015 0.000 1.908 318 A HA -0.063 4.257 4.320 0.000 0.000 0.218 318 A C 2.125 179.703 177.584 -0.010 0.000 1.181 318 A CA 1.348 53.375 52.037 -0.017 0.000 0.627 318 A CB -0.727 18.255 19.000 -0.031 0.000 0.818 318 A HN 0.509 nan 8.150 nan 0.000 0.445 319 L N -0.926 120.290 121.223 -0.011 0.000 2.027 319 L HA -0.150 4.190 4.340 0.000 0.000 0.206 319 L C 2.565 179.464 176.870 0.049 0.000 1.074 319 L CA 1.054 55.902 54.840 0.014 0.000 0.745 319 L CB -0.579 41.474 42.059 -0.010 0.000 0.898 319 L HN 0.359 nan 8.230 nan 0.000 0.433 320 L N -0.364 120.877 121.223 0.029 0.000 2.083 320 L HA -0.244 4.096 4.340 0.000 0.000 0.209 320 L C 1.980 178.886 176.870 0.059 0.000 1.083 320 L CA 1.189 56.055 54.840 0.043 0.000 0.752 320 L CB -0.528 41.550 42.059 0.033 0.000 0.899 320 L HN 0.246 nan 8.230 nan 0.000 0.433 321 D N -0.192 120.236 120.400 0.047 0.000 2.219 321 D HA -0.114 4.526 4.640 0.000 0.000 0.205 321 D C 2.039 178.381 176.300 0.071 0.000 0.970 321 D CA 1.166 55.195 54.000 0.048 0.000 0.851 321 D CB 0.090 40.907 40.800 0.028 0.000 0.943 321 D HN 0.302 nan 8.370 nan 0.000 0.488 322 A N 0.146 123.024 122.820 0.098 0.000 2.178 322 A HA 0.014 4.334 4.320 0.000 0.000 0.211 322 A C 0.748 178.512 177.584 0.301 0.000 1.157 322 A CA 0.092 52.221 52.037 0.154 0.000 0.780 322 A CB 0.073 19.115 19.000 0.069 0.000 0.828 322 A HN -0.050 nan 8.150 nan 0.000 0.476 323 E N 1.779 122.107 120.200 0.213 0.000 2.529 323 E HA 0.123 4.473 4.350 0.000 0.000 0.259 323 E C -2.129 174.528 176.600 0.095 0.000 0.966 323 E CA -1.261 55.221 56.400 0.138 0.000 0.937 323 E CB 0.312 30.063 29.700 0.086 0.000 0.923 323 E HN 0.392 nan 8.360 nan 0.000 0.468 324 P HA 0.284 nan 4.420 nan 0.000 0.278 324 P C -2.334 174.913 177.300 -0.088 0.000 1.266 324 P CA -1.202 61.886 63.100 -0.020 0.000 0.807 324 P CB -0.183 31.488 31.700 -0.048 0.000 1.094 325 P HA 0.223 nan 4.420 nan 0.000 0.272 325 P C -0.054 177.173 177.300 -0.120 0.000 1.254 325 P CA -0.012 63.011 63.100 -0.129 0.000 0.795 325 P CB 0.612 32.214 31.700 -0.165 0.000 1.022 326 I N 0.656 121.196 120.570 -0.050 0.000 2.353 326 I HA 0.210 4.380 4.170 0.000 0.000 0.293 326 I C 0.467 176.563 176.117 -0.035 0.000 0.992 326 I CA -0.773 60.492 61.300 -0.058 0.000 1.268 326 I CB 0.762 38.722 38.000 -0.068 0.000 1.387 326 I HN 0.118 nan 8.210 nan 0.000 0.478 327 L N 6.763 127.960 121.223 -0.042 0.000 2.357 327 L HA 0.366 4.706 4.340 0.000 0.000 0.273 327 L C -0.787 176.059 176.870 -0.039 0.000 1.080 327 L CA -0.668 54.202 54.840 0.050 0.000 0.803 327 L CB 0.723 42.834 42.059 0.086 0.000 1.174 327 L HN 0.407 nan 8.230 nan 0.000 0.443 328 Y N 0.333 120.644 120.300 0.019 0.000 2.352 328 Y HA 0.158 4.708 4.550 -0.000 0.000 0.326 328 Y C 0.892 176.800 175.900 0.014 0.000 1.166 328 Y CA -0.066 58.044 58.100 0.016 0.000 1.182 328 Y CB 1.839 40.302 38.460 0.005 0.000 1.216 328 Y HN 0.565 nan 8.280 nan 0.000 0.474 329 S N 1.221 117.007 115.700 0.144 0.000 2.560 329 S HA -0.053 4.417 4.470 0.000 0.000 0.284 329 S C 1.105 175.733 174.600 0.047 0.000 1.327 329 S CA -0.299 57.956 58.200 0.092 0.000 1.055 329 S CB 0.723 63.983 63.200 0.100 0.000 0.868 329 S HN 0.878 nan 8.310 nan 0.000 0.506 330 E N 2.483 122.633 120.200 -0.083 0.000 2.285 330 E HA 0.096 4.446 4.350 0.000 0.000 0.194 330 E C -0.605 175.742 176.600 -0.422 0.000 0.997 330 E CA 0.711 56.912 56.400 -0.333 0.000 0.845 330 E CB 0.220 29.562 29.700 -0.597 0.000 0.782 330 E HN 0.770 nan 8.360 nan 0.000 0.491 331 Y N -1.286 119.045 120.300 0.052 0.000 2.638 331 Y HA 0.443 4.993 4.550 0.000 0.000 0.339 331 Y C -0.319 175.600 175.900 0.031 0.000 1.084 331 Y CA -1.521 56.597 58.100 0.030 0.000 1.068 331 Y CB 2.011 40.478 38.460 0.013 0.000 1.294 331 Y HN -0.219 nan 8.280 nan 0.000 0.480 338 S N -0.436 115.453 115.700 0.315 0.000 2.710 338 S HA 0.203 4.673 4.470 0.000 0.000 0.274 338 S C -0.213 174.456 174.600 0.116 0.000 1.029 338 S CA 0.120 58.404 58.200 0.140 0.000 0.864 338 S CB 0.881 64.125 63.200 0.073 0.000 1.103 338 S HN 0.836 nan 8.310 nan 0.000 0.460 339 E N 1.642 121.874 120.200 0.055 0.000 2.046 339 E HA 0.155 4.505 4.350 0.000 0.000 0.190 339 E C 1.871 178.493 176.600 0.036 0.000 0.982 339 E CA 1.610 58.027 56.400 0.028 0.000 0.800 339 E CB -0.489 29.217 29.700 0.010 0.000 0.756 339 E HN 0.776 nan 8.360 nan 0.000 0.449 340 A N 0.606 123.447 122.820 0.036 0.000 2.016 340 A HA -0.067 4.253 4.320 0.000 0.000 0.217 340 A C 2.330 179.942 177.584 0.046 0.000 1.162 340 A CA 1.377 53.433 52.037 0.032 0.000 0.662 340 A CB -0.633 18.378 19.000 0.018 0.000 0.812 340 A HN 0.420 nan 8.150 nan 0.000 0.450 341 S N -0.748 114.988 115.700 0.060 0.000 2.387 341 S HA -0.160 4.310 4.470 0.000 0.000 0.226 341 S C 1.979 176.659 174.600 0.133 0.000 1.026 341 S CA 1.624 59.866 58.200 0.070 0.000 0.972 341 S CB -0.439 62.786 63.200 0.043 0.000 0.814 341 S HN 0.389 nan 8.310 nan 0.000 0.477 342 M N 1.293 120.994 119.600 0.168 0.000 2.067 342 M HA 0.133 4.613 4.480 0.000 0.000 0.260 342 M C 2.018 178.351 176.300 0.055 0.000 1.069 342 M CA 1.646 57.024 55.300 0.130 0.000 1.117 342 M CB -0.608 32.010 32.600 0.031 0.000 1.334 342 M HN 0.208 nan 8.290 nan 0.000 0.407 343 M N -0.184 119.445 119.600 0.048 0.000 2.279 343 M HA 0.014 4.494 4.480 0.000 0.000 0.264 343 M C 2.181 178.519 176.300 0.064 0.000 1.062 343 M CA 1.461 56.790 55.300 0.048 0.000 1.099 343 M CB -2.217 30.412 32.600 0.050 0.000 1.394 343 M HN 0.483 nan 8.290 nan 0.000 0.426 344 G N 0.278 109.122 108.800 0.073 0.000 2.433 344 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 344 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 344 G C 1.670 176.637 174.900 0.112 0.000 1.186 344 G CA 0.504 45.659 45.100 0.092 0.000 0.779 344 G HN 0.403 nan 8.290 nan 0.000 0.543 345 L N 0.053 121.346 121.223 0.117 0.000 1.956 345 L HA -0.143 4.197 4.340 0.000 0.000 0.216 345 L C 3.009 179.911 176.870 0.052 0.000 1.073 345 L CA 1.179 56.083 54.840 0.106 0.000 0.762 345 L CB -0.694 41.420 42.059 0.091 0.000 0.889 345 L HN 0.187 nan 8.230 nan 0.000 0.433 346 L N -0.971 120.253 121.223 0.002 0.000 2.042 346 L HA -0.200 4.140 4.340 0.000 0.000 0.210 346 L C 2.639 179.557 176.870 0.080 0.000 1.076 346 L CA 1.568 56.402 54.840 -0.011 0.000 0.749 346 L CB -1.079 40.943 42.059 -0.063 0.000 0.893 346 L HN 0.341 nan 8.230 nan 0.000 0.432 347 T N -0.706 113.902 114.554 0.090 0.000 2.708 347 T HA -0.189 4.161 4.350 0.000 0.000 0.266 347 T C 1.701 176.457 174.700 0.094 0.000 1.037 347 T CA 1.840 64.006 62.100 0.111 0.000 1.146 347 T CB -0.341 68.588 68.868 0.101 0.000 0.865 347 T HN 0.308 nan 8.240 nan 0.000 0.435 348 N N 0.760 119.508 118.700 0.080 0.000 2.120 348 N HA -0.070 4.670 4.740 0.000 0.000 0.188 348 N C 1.740 177.287 175.510 0.063 0.000 1.024 348 N CA 0.679 53.765 53.050 0.061 0.000 0.852 348 N CB -0.447 38.072 38.487 0.054 0.000 1.003 348 N HN 0.104 nan 8.380 nan 0.000 0.424 349 L N 0.664 121.933 121.223 0.076 0.000 2.012 349 L HA -0.008 4.332 4.340 0.000 0.000 0.210 349 L C 2.100 179.040 176.870 0.118 0.000 1.073 349 L CA 2.056 56.954 54.840 0.096 0.000 0.748 349 L CB -1.362 40.764 42.059 0.112 0.000 0.891 349 L HN 0.280 nan 8.230 nan 0.000 0.431 350 A N -1.189 121.712 122.820 0.135 0.000 1.930 350 A HA -0.180 4.140 4.320 0.000 0.000 0.217 350 A C 1.969 179.605 177.584 0.088 0.000 1.175 350 A CA 1.676 53.809 52.037 0.160 0.000 0.627 350 A CB -0.671 18.468 19.000 0.230 0.000 0.815 350 A HN 0.499 nan 8.150 nan 0.000 0.443 351 D N -0.606 119.826 120.400 0.054 0.000 2.144 351 D HA -0.071 4.569 4.640 0.000 0.000 0.200 351 D C 2.172 178.476 176.300 0.005 0.000 0.978 351 D CA 0.904 54.904 54.000 0.000 0.000 0.833 351 D CB -0.276 40.525 40.800 0.003 0.000 0.961 351 D HN 0.389 nan 8.370 nan 0.000 0.470 352 R N 0.454 120.977 120.500 0.038 0.000 2.115 352 R HA -0.016 4.324 4.340 0.000 0.000 0.226 352 R C 2.049 178.410 176.300 0.101 0.000 1.100 352 R CA 0.742 56.870 56.100 0.046 0.000 0.980 352 R CB 0.050 30.395 30.300 0.074 0.000 0.875 352 R HN 0.294 nan 8.270 nan 0.000 0.445 353 E N 0.406 120.680 120.200 0.123 0.000 2.106 353 E HA -0.181 4.169 4.350 0.000 0.000 0.192 353 E C 1.839 178.512 176.600 0.122 0.000 0.984 353 E CA 0.639 57.129 56.400 0.150 0.000 0.806 353 E CB -0.007 29.771 29.700 0.130 0.000 0.750 353 E HN 0.071 nan 8.360 nan 0.000 0.458 354 L N 0.851 122.113 121.223 0.065 0.000 2.042 354 L HA -0.169 4.171 4.340 0.000 0.000 0.210 354 L C 2.200 179.087 176.870 0.029 0.000 1.076 354 L CA 1.406 56.260 54.840 0.023 0.000 0.749 354 L CB -0.533 41.457 42.059 -0.115 0.000 0.893 354 L HN -0.049 nan 8.230 nan 0.000 0.432 355 V N -0.670 119.237 119.914 -0.012 0.000 2.295 355 V HA -0.313 3.807 4.120 0.000 0.000 0.246 355 V C 2.601 178.674 176.094 -0.035 0.000 1.049 355 V CA 1.857 64.121 62.300 -0.059 0.000 1.024 355 V CB -0.859 30.881 31.823 -0.138 0.000 0.648 355 V HN 0.542 nan 8.190 nan 0.000 0.447 356 H N -1.077 118.029 119.070 0.059 0.000 2.387 356 H HA -0.113 4.443 4.556 0.000 0.000 0.299 356 H C 2.239 177.643 175.328 0.127 0.000 1.090 356 H CA 1.919 58.015 56.048 0.080 0.000 1.332 356 H CB -0.265 29.534 29.762 0.062 0.000 1.386 356 H HN 0.346 nan 8.280 nan 0.000 0.516 357 M N 0.331 120.071 119.600 0.234 0.000 2.260 357 M HA -0.167 4.313 4.480 0.000 0.000 0.261 357 M C 1.873 178.357 176.300 0.306 0.000 1.066 357 M CA 1.285 56.751 55.300 0.277 0.000 1.082 357 M CB -0.095 32.626 32.600 0.201 0.000 1.388 357 M HN 0.120 nan 8.290 nan 0.000 0.419 358 I N 0.187 120.864 120.570 0.179 0.000 2.202 358 I HA -0.326 3.844 4.170 0.000 0.000 0.242 358 I C 1.758 177.933 176.117 0.096 0.000 1.091 358 I CA 1.652 63.024 61.300 0.121 0.000 1.368 358 I CB -0.517 37.535 38.000 0.086 0.000 1.058 358 I HN 0.388 nan 8.210 nan 0.000 0.410 359 N N -0.541 118.234 118.700 0.125 0.000 2.331 359 N HA -0.216 4.524 4.740 0.000 0.000 0.180 359 N C 1.634 177.202 175.510 0.096 0.000 1.019 359 N CA 0.836 53.947 53.050 0.102 0.000 0.881 359 N CB -0.152 38.409 38.487 0.122 0.000 0.972 359 N HN 0.432 nan 8.380 nan 0.000 0.435 360 W N 2.242 123.534 121.300 -0.013 0.000 2.379 360 W HA -0.035 4.625 4.660 0.000 0.000 0.307 360 W C 2.320 178.755 176.519 -0.139 0.000 1.200 360 W CA 1.468 58.783 57.345 -0.051 0.000 1.297 360 W CB -0.462 28.975 29.460 -0.039 0.000 1.140 360 W HN -0.051 nan 8.180 nan 0.000 0.507 361 A N 0.943 123.438 122.820 -0.541 0.000 1.940 361 A HA -0.218 4.102 4.320 0.000 0.000 0.219 361 A C 1.939 178.978 177.584 -0.909 0.000 1.176 361 A CA 1.982 53.296 52.037 -1.205 0.000 0.631 361 A CB -0.762 17.569 19.000 -1.115 0.000 0.814 361 A HN 0.440 nan 8.150 nan 0.000 0.446 362 K N -0.602 119.585 120.400 -0.355 0.000 2.280 362 K HA -0.094 4.226 4.320 0.000 0.000 0.202 362 K C 1.845 178.381 176.600 -0.107 0.000 1.047 362 K CA 1.172 57.430 56.287 -0.048 0.000 0.942 362 K CB -0.110 32.411 32.500 0.035 0.000 0.739 362 K HN 0.463 nan 8.250 nan 0.000 0.457 363 R N 0.481 120.834 120.500 -0.246 0.000 2.280 363 R HA 0.089 4.429 4.340 0.000 0.000 0.195 363 R C 0.272 176.419 176.300 -0.257 0.000 0.935 363 R CA -0.020 55.963 56.100 -0.194 0.000 1.033 363 R CB 0.227 30.443 30.300 -0.141 0.000 0.964 363 R HN -0.091 nan 8.270 nan 0.000 0.489 364 V N 4.473 124.118 119.914 -0.448 0.000 2.493 364 V HA 0.035 4.155 4.120 0.000 0.000 0.292 364 V C -2.060 173.952 176.094 -0.138 0.000 1.016 364 V CA -1.136 60.943 62.300 -0.369 0.000 1.097 364 V CB 0.567 32.044 31.823 -0.577 0.000 0.947 364 V HN -0.001 nan 8.190 nan 0.000 0.479 365 P HA 0.230 nan 4.420 nan 0.000 0.262 365 P C 0.951 178.260 177.300 0.015 0.000 1.199 365 P CA 1.489 64.573 63.100 -0.027 0.000 0.763 365 P CB 0.533 32.211 31.700 -0.038 0.000 0.790 366 G N 3.065 111.914 108.800 0.082 0.000 2.493 366 G HA2 -0.353 3.607 3.960 0.000 0.000 0.206 366 G HA3 -0.353 3.607 3.960 0.000 0.000 0.206 366 G C 0.964 175.996 174.900 0.220 0.000 1.109 366 G CA 0.108 45.324 45.100 0.194 0.000 0.689 366 G HN 0.452 nan 8.290 nan 0.000 0.516 367 F N 1.882 121.824 119.950 -0.012 0.000 2.091 367 F HA 0.009 4.536 4.527 0.000 0.000 0.299 367 F C 2.649 178.431 175.800 -0.030 0.000 1.103 367 F CA 2.702 60.679 58.000 -0.038 0.000 1.228 367 F CB -0.274 38.650 39.000 -0.127 0.000 0.984 367 F HN 0.142 nan 8.300 nan 0.000 0.477 368 V N 0.126 120.096 119.914 0.094 0.000 3.141 368 V HA -0.211 3.909 4.120 0.000 0.000 0.265 368 V C 1.455 177.492 176.094 -0.095 0.000 1.126 368 V CA 1.839 64.137 62.300 -0.004 0.000 1.141 368 V CB -0.645 31.206 31.823 0.046 0.000 0.743 368 V HN 0.308 nan 8.190 nan 0.000 0.492 369 D N -0.444 119.888 120.400 -0.113 0.000 2.317 369 D HA 0.017 4.657 4.640 0.000 0.000 0.211 369 D C 0.721 176.851 176.300 -0.284 0.000 0.966 369 D CA 0.263 54.135 54.000 -0.212 0.000 0.876 369 D CB 0.102 40.699 40.800 -0.338 0.000 0.927 369 D HN 0.243 nan 8.370 nan 0.000 0.519 370 L N 1.507 122.563 121.223 -0.278 0.000 2.436 370 L HA 0.109 4.449 4.340 0.000 0.000 0.265 370 L C 1.475 178.204 176.870 -0.235 0.000 1.168 370 L CA -0.280 54.396 54.840 -0.273 0.000 0.815 370 L CB 0.306 42.175 42.059 -0.317 0.000 1.109 370 L HN -0.017 nan 8.230 nan 0.000 0.462 371 T N -0.526 113.912 114.554 -0.193 0.000 2.855 371 T HA 0.062 4.412 4.350 0.000 0.000 0.322 371 T C 1.323 175.952 174.700 -0.118 0.000 1.088 371 T CA -0.174 61.847 62.100 -0.132 0.000 1.104 371 T CB 0.389 69.197 68.868 -0.099 0.000 0.996 371 T HN 0.511 nan 8.240 nan 0.000 0.549 372 L N 0.957 122.145 121.223 -0.058 0.000 2.017 372 L HA -0.036 4.304 4.340 0.000 0.000 0.208 372 L C 2.697 179.577 176.870 0.017 0.000 1.073 372 L CA 2.353 57.178 54.840 -0.026 0.000 0.745 372 L CB -0.991 41.076 42.059 0.012 0.000 0.894 372 L HN 1.015 nan 8.230 nan 0.000 0.432 373 H N -0.692 118.356 119.070 -0.036 0.000 2.387 373 H HA -0.193 4.363 4.556 0.000 0.000 0.299 373 H C 1.725 177.081 175.328 0.048 0.000 1.099 373 H CA 2.255 58.304 56.048 0.001 0.000 1.315 373 H CB -0.158 29.588 29.762 -0.028 0.000 1.380 373 H HN 0.441 nan 8.280 nan 0.000 0.513 374 D N -0.140 120.209 120.400 -0.085 0.000 2.149 374 D HA -0.108 4.532 4.640 0.000 0.000 0.201 374 D C 2.167 178.475 176.300 0.012 0.000 0.972 374 D CA 0.858 54.837 54.000 -0.035 0.000 0.835 374 D CB -0.178 40.505 40.800 -0.196 0.000 0.966 374 D HN 0.577 nan 8.370 nan 0.000 0.476 375 Q N 0.132 119.837 119.800 -0.158 0.000 2.050 375 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 375 Q C 2.332 178.409 176.000 0.128 0.000 0.980 375 Q CA 0.982 56.632 55.803 -0.256 0.000 0.840 375 Q CB -0.007 28.529 28.738 -0.337 0.000 0.898 375 Q HN 0.137 nan 8.270 nan 0.000 0.424 376 V N 0.422 120.393 119.914 0.095 0.000 2.407 376 V HA -0.310 3.810 4.120 0.000 0.000 0.248 376 V C 2.187 178.382 176.094 0.168 0.000 1.055 376 V CA 2.112 64.495 62.300 0.138 0.000 1.049 376 V CB -0.813 31.066 31.823 0.093 0.000 0.662 376 V HN 0.513 nan 8.190 nan 0.000 0.455 377 H N -0.295 118.766 119.070 -0.014 0.000 2.321 377 H HA -0.142 4.414 4.556 0.000 0.000 0.300 377 H C 2.375 177.739 175.328 0.059 0.000 1.087 377 H CA 1.814 57.867 56.048 0.009 0.000 1.319 377 H CB 0.065 29.840 29.762 0.022 0.000 1.379 377 H HN 0.311 nan 8.280 nan 0.000 0.501 378 L N 0.477 121.722 121.223 0.037 0.000 2.013 378 L HA -0.253 4.087 4.340 0.000 0.000 0.212 378 L C 2.798 179.721 176.870 0.088 0.000 1.073 378 L CA 1.072 55.908 54.840 -0.007 0.000 0.753 378 L CB -0.424 41.755 42.059 0.199 0.000 0.890 378 L HN 0.345 nan 8.230 nan 0.000 0.432 379 L N -0.565 120.786 121.223 0.213 0.000 2.093 379 L HA -0.212 4.128 4.340 0.000 0.000 0.208 379 L C 2.624 179.664 176.870 0.284 0.000 1.085 379 L CA 1.137 56.124 54.840 0.246 0.000 0.755 379 L CB -0.421 41.792 42.059 0.258 0.000 0.904 379 L HN 0.318 nan 8.230 nan 0.000 0.435 380 E N -0.237 120.110 120.200 0.246 0.000 2.058 380 E HA -0.253 4.097 4.350 0.000 0.000 0.194 380 E C 2.205 178.933 176.600 0.213 0.000 0.997 380 E CA 1.867 58.455 56.400 0.314 0.000 0.801 380 E CB -0.012 29.850 29.700 0.270 0.000 0.746 380 E HN 0.570 nan 8.360 nan 0.000 0.450 381 C N -0.052 119.260 119.300 0.019 0.000 2.448 381 C HA 0.179 4.639 4.460 0.000 0.000 0.280 381 C C 2.390 177.312 174.990 -0.114 0.000 1.398 381 C CA 0.611 59.576 59.018 -0.089 0.000 1.774 381 C CB -0.526 27.080 27.740 -0.224 0.000 1.888 381 C HN 0.524 nan 8.230 nan 0.000 0.519 382 A N 0.131 122.928 122.820 -0.037 0.000 2.288 382 A HA 0.123 4.443 4.320 0.000 0.000 0.216 382 A C 1.875 179.430 177.584 -0.048 0.000 1.199 382 A CA 0.024 52.035 52.037 -0.044 0.000 0.891 382 A CB -0.538 18.482 19.000 0.034 0.000 0.923 382 A HN 0.814 nan 8.150 nan 0.000 0.500 383 W N -0.401 120.885 121.300 -0.024 0.000 2.355 383 W HA -0.155 4.505 4.660 -0.000 0.000 0.309 383 W C 1.186 177.675 176.519 -0.051 0.000 1.206 383 W CA 1.161 58.492 57.345 -0.024 0.000 1.284 383 W CB -1.047 28.402 29.460 -0.018 0.000 1.145 383 W HN 0.243 nan 8.180 nan 0.000 0.502 384 L N 1.915 122.488 121.223 -1.084 0.000 2.083 384 L HA -0.145 4.195 4.340 0.000 0.000 0.209 384 L C 2.620 179.281 176.870 -0.347 0.000 1.083 384 L CA 2.160 56.490 54.840 -0.850 0.000 0.752 384 L CB -0.953 40.392 42.059 -1.189 0.000 0.899 384 L HN 0.001 nan 8.230 nan 0.000 0.433 385 E N -0.579 119.448 120.200 -0.287 0.000 2.077 385 E HA -0.239 4.111 4.350 0.000 0.000 0.193 385 E C 2.245 178.801 176.600 -0.072 0.000 0.989 385 E CA 1.713 58.027 56.400 -0.145 0.000 0.800 385 E CB -0.206 29.428 29.700 -0.110 0.000 0.746 385 E HN 0.534 nan 8.360 nan 0.000 0.452 386 I N 0.954 121.489 120.570 -0.059 0.000 2.226 386 I HA -0.278 3.892 4.170 0.000 0.000 0.245 386 I C 2.258 178.354 176.117 -0.035 0.000 1.100 386 I CA 0.891 62.156 61.300 -0.058 0.000 1.374 386 I CB -0.185 37.774 38.000 -0.068 0.000 1.057 386 I HN 0.118 nan 8.210 nan 0.000 0.413 387 L N -0.376 120.857 121.223 0.017 0.000 2.017 387 L HA -0.241 4.099 4.340 0.000 0.000 0.208 387 L C 2.645 179.529 176.870 0.025 0.000 1.073 387 L CA 1.550 56.422 54.840 0.053 0.000 0.745 387 L CB -0.496 41.647 42.059 0.139 0.000 0.894 387 L HN 0.278 nan 8.230 nan 0.000 0.432 388 M N -0.698 118.898 119.600 -0.007 0.000 2.175 388 M HA -0.225 4.255 4.480 0.000 0.000 0.264 388 M C 2.347 178.662 176.300 0.025 0.000 1.063 388 M CA 1.705 56.991 55.300 -0.024 0.000 1.119 388 M CB -0.189 32.377 32.600 -0.057 0.000 1.377 388 M HN 0.242 nan 8.290 nan 0.000 0.415 389 I N -0.133 120.489 120.570 0.087 0.000 2.546 389 I HA -0.141 4.029 4.170 0.000 0.000 0.255 389 I C 2.119 178.448 176.117 0.353 0.000 1.163 389 I CA 1.148 62.589 61.300 0.235 0.000 1.457 389 I CB -0.249 37.904 38.000 0.254 0.000 1.092 389 I HN 0.266 nan 8.210 nan 0.000 0.434 390 G N 0.956 109.909 108.800 0.256 0.000 2.408 390 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 390 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 390 G C 1.534 176.492 174.900 0.096 0.000 1.150 390 G CA 0.722 45.985 45.100 0.272 0.000 0.776 390 G HN 0.389 nan 8.290 nan 0.000 0.542 391 L N 0.754 121.966 121.223 -0.019 0.000 2.027 391 L HA 0.058 4.398 4.340 0.000 0.000 0.206 391 L C 2.787 179.552 176.870 -0.175 0.000 1.074 391 L CA 1.453 56.175 54.840 -0.198 0.000 0.745 391 L CB -0.681 41.174 42.059 -0.339 0.000 0.898 391 L HN 0.051 nan 8.230 nan 0.000 0.433 392 V N -0.300 119.576 119.914 -0.063 0.000 2.332 392 V HA -0.314 3.806 4.120 0.000 0.000 0.248 392 V C 2.212 178.367 176.094 0.102 0.000 1.055 392 V CA 2.254 64.546 62.300 -0.012 0.000 1.038 392 V CB -0.732 31.110 31.823 0.031 0.000 0.651 392 V HN 0.798 nan 8.190 nan 0.000 0.450 393 W N 1.095 122.355 121.300 -0.067 0.000 2.379 393 W HA -0.177 4.483 4.660 0.000 0.000 0.307 393 W C 2.446 178.806 176.519 -0.265 0.000 1.200 393 W CA 1.413 58.604 57.345 -0.256 0.000 1.297 393 W CB -0.236 28.688 29.460 -0.893 0.000 1.140 393 W HN 0.161 nan 8.180 nan 0.000 0.507 394 R N 0.332 120.588 120.500 -0.407 0.000 2.189 394 R HA -0.072 4.268 4.340 0.000 0.000 0.223 394 R C 2.110 178.228 176.300 -0.304 0.000 1.092 394 R CA 1.548 57.374 56.100 -0.457 0.000 0.989 394 R CB -0.388 29.748 30.300 -0.273 0.000 0.876 394 R HN 0.031 nan 8.270 nan 0.000 0.457 395 S N 0.515 116.073 115.700 -0.237 0.000 2.548 395 S HA 0.076 4.546 4.470 0.000 0.000 0.215 395 S C 1.566 176.108 174.600 -0.097 0.000 0.976 395 S CA 0.047 58.158 58.200 -0.148 0.000 0.908 395 S CB 0.125 63.201 63.200 -0.207 0.000 0.781 395 S HN 0.204 nan 8.310 nan 0.000 0.519 396 M N 1.504 121.001 119.600 -0.172 0.000 2.151 396 M HA -0.167 4.313 4.480 0.000 0.000 0.256 396 M C 0.845 177.047 176.300 -0.163 0.000 1.072 396 M CA 1.484 56.691 55.300 -0.154 0.000 1.090 396 M CB -0.223 32.223 32.600 -0.257 0.000 1.294 396 M HN 0.088 nan 8.290 nan 0.000 0.415 397 E N -0.078 119.976 120.200 -0.243 0.000 2.303 397 E HA 0.061 4.411 4.350 0.000 0.000 0.211 397 E C -0.506 175.767 176.600 -0.544 0.000 1.223 397 E CA 0.416 56.615 56.400 -0.335 0.000 1.344 397 E CB -0.521 28.949 29.700 -0.382 0.000 1.299 397 E HN 0.509 nan 8.360 nan 0.000 0.441 398 H N -0.243 118.747 119.070 -0.133 0.000 2.695 398 H HA 0.213 4.769 4.556 0.000 0.000 0.222 398 H C -2.448 172.825 175.328 -0.092 0.000 1.412 398 H CA -1.806 54.177 56.048 -0.108 0.000 1.347 398 H CB 0.679 30.368 29.762 -0.122 0.000 1.858 398 H HN 0.002 nan 8.280 nan 0.000 0.519 399 P HA -0.062 nan 4.420 nan 0.000 0.263 399 P C 1.231 178.530 177.300 -0.002 0.000 1.168 399 P CA 1.685 64.773 63.100 -0.019 0.000 0.759 399 P CB 0.506 32.188 31.700 -0.031 0.000 0.782 400 G N 1.526 110.320 108.800 -0.010 0.000 2.168 400 G HA2 -0.284 3.676 3.960 0.000 0.000 0.263 400 G HA3 -0.284 3.676 3.960 0.000 0.000 0.263 400 G C -0.030 174.873 174.900 0.005 0.000 0.977 400 G CA 0.383 45.484 45.100 0.001 0.000 0.659 400 G HN 0.580 nan 8.290 nan 0.000 0.533 401 K N -1.028 119.363 120.400 -0.015 0.000 2.482 401 K HA 0.783 5.103 4.320 0.000 0.000 0.257 401 K C -0.648 175.875 176.600 -0.128 0.000 0.969 401 K CA -0.981 55.283 56.287 -0.038 0.000 0.842 401 K CB 2.039 34.533 32.500 -0.011 0.000 1.359 401 K HN 0.068 nan 8.250 nan 0.000 0.441 402 L N 2.377 123.480 121.223 -0.200 0.000 2.349 402 L HA 0.417 4.757 4.340 0.000 0.000 0.278 402 L C -0.720 175.948 176.870 -0.337 0.000 0.996 402 L CA -0.746 53.867 54.840 -0.378 0.000 0.825 402 L CB 1.484 43.143 42.059 -0.667 0.000 1.243 402 L HN 0.422 nan 8.230 nan 0.000 0.412 403 L N 3.224 124.221 121.223 -0.377 0.000 2.387 403 L HA 0.208 4.548 4.340 0.000 0.000 0.267 403 L C 0.594 177.296 176.870 -0.280 0.000 1.197 403 L CA 0.187 54.833 54.840 -0.323 0.000 1.070 403 L CB -0.158 41.665 42.059 -0.393 0.000 1.349 403 L HN 0.509 nan 8.230 nan 0.000 0.422 404 F N 2.655 122.513 119.950 -0.154 0.000 2.269 404 F HA 0.062 4.589 4.527 0.000 0.000 0.301 404 F C 1.418 177.153 175.800 -0.108 0.000 1.082 404 F CA 0.956 58.894 58.000 -0.103 0.000 1.360 404 F CB -0.065 38.904 39.000 -0.052 0.000 1.041 404 F HN 0.546 nan 8.300 nan 0.000 0.512 405 A N -1.809 121.021 122.820 0.017 0.000 2.566 405 A HA 0.456 4.776 4.320 0.000 0.000 0.290 405 A C -2.127 175.346 177.584 -0.185 0.000 1.071 405 A CA -0.984 50.979 52.037 -0.123 0.000 0.658 405 A CB 0.024 18.968 19.000 -0.093 0.000 1.285 405 A HN -0.184 nan 8.150 nan 0.000 0.427 406 P HA -0.133 nan 4.420 nan 0.000 0.217 406 P C 0.661 177.911 177.300 -0.083 0.000 1.148 406 P CA 1.949 64.907 63.100 -0.238 0.000 0.828 406 P CB 0.048 31.524 31.700 -0.374 0.000 0.783 407 N N -1.228 117.455 118.700 -0.028 0.000 2.238 407 N HA 0.103 4.843 4.740 0.000 0.000 0.222 407 N C -0.280 175.274 175.510 0.074 0.000 1.133 407 N CA -0.062 53.033 53.050 0.075 0.000 0.854 407 N CB -0.028 38.564 38.487 0.176 0.000 1.041 407 N HN 0.041 nan 8.380 nan 0.000 0.510 408 L N 0.903 122.155 121.223 0.048 0.000 2.492 408 L HA 0.463 4.803 4.340 0.000 0.000 0.259 408 L C -1.833 175.094 176.870 0.096 0.000 1.229 408 L CA -0.851 54.048 54.840 0.098 0.000 0.903 408 L CB 1.039 43.171 42.059 0.121 0.000 1.114 408 L HN 0.058 nan 8.230 nan 0.000 0.494 409 L N 4.199 125.454 121.223 0.054 0.000 2.283 409 L HA 0.575 4.915 4.340 0.000 0.000 0.281 409 L C -1.072 175.835 176.870 0.063 0.000 1.033 409 L CA 0.008 54.848 54.840 -0.000 0.000 0.848 409 L CB 0.894 42.900 42.059 -0.088 0.000 1.226 409 L HN 0.439 nan 8.230 nan 0.000 0.429 410 L N 3.163 124.455 121.223 0.115 0.000 2.375 410 L HA 0.491 4.831 4.340 0.000 0.000 0.268 410 L C -0.160 176.771 176.870 0.100 0.000 1.058 410 L CA -0.689 54.230 54.840 0.132 0.000 0.803 410 L CB 1.431 43.639 42.059 0.248 0.000 1.212 410 L HN 0.509 nan 8.230 nan 0.000 0.451 411 D N 0.672 121.142 120.400 0.116 0.000 2.185 411 D HA 0.141 4.781 4.640 0.000 0.000 0.247 411 D C 0.766 177.174 176.300 0.179 0.000 1.027 411 D CA -0.470 53.590 54.000 0.100 0.000 0.861 411 D CB 1.927 42.765 40.800 0.063 0.000 1.202 411 D HN 0.359 nan 8.370 nan 0.000 0.453 412 R N 2.919 123.510 120.500 0.152 0.000 2.134 412 R HA -0.248 4.092 4.340 0.000 0.000 0.248 412 R C 0.886 177.272 176.300 0.143 0.000 1.143 412 R CA 1.710 57.929 56.100 0.198 0.000 0.957 412 R CB -0.340 30.023 30.300 0.105 0.000 0.867 412 R HN 0.435 nan 8.270 nan 0.000 0.441 413 N N 0.683 119.424 118.700 0.069 0.000 2.309 413 N HA -0.099 4.641 4.740 0.000 0.000 0.182 413 N C 1.513 177.001 175.510 -0.037 0.000 1.018 413 N CA 0.956 54.014 53.050 0.013 0.000 0.876 413 N CB -0.035 38.460 38.487 0.012 0.000 0.972 413 N HN 0.406 nan 8.380 nan 0.000 0.434 414 Q N -0.986 118.794 119.800 -0.032 0.000 2.488 414 Q HA 0.078 4.418 4.340 0.000 0.000 0.211 414 Q C 1.798 177.636 176.000 -0.271 0.000 0.967 414 Q CA 0.663 56.373 55.803 -0.155 0.000 0.926 414 Q CB 0.058 28.683 28.738 -0.189 0.000 0.992 414 Q HN 0.384 nan 8.270 nan 0.000 0.506 415 G N 1.380 109.987 108.800 -0.322 0.000 2.422 415 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 415 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 415 G C 1.304 175.919 174.900 -0.475 0.000 1.140 415 G CA 0.286 44.894 45.100 -0.820 0.000 0.775 415 G HN 0.194 nan 8.290 nan 0.000 0.545 416 K N -0.391 119.854 120.400 -0.258 0.000 2.504 416 K HA 0.034 4.354 4.320 0.000 0.000 0.195 416 K C 2.202 178.715 176.600 -0.145 0.000 1.036 416 K CA -0.001 56.189 56.287 -0.163 0.000 0.984 416 K CB -0.229 32.215 32.500 -0.094 0.000 0.788 416 K HN 0.274 nan 8.250 nan 0.000 0.488 417 C N 0.625 119.812 119.300 -0.188 0.000 2.403 417 C HA -0.061 4.399 4.460 0.000 0.000 0.279 417 C C 1.338 176.264 174.990 -0.108 0.000 1.269 417 C CA 0.334 59.267 59.018 -0.143 0.000 1.774 417 C CB -0.487 27.118 27.740 -0.225 0.000 1.993 417 C HN 0.273 nan 8.230 nan 0.000 0.496 418 V N 0.358 120.183 119.914 -0.148 0.000 2.680 418 V HA 0.526 4.646 4.120 0.000 0.000 0.309 418 V C -0.596 175.449 176.094 -0.082 0.000 1.052 418 V CA -0.660 61.584 62.300 -0.093 0.000 0.908 418 V CB 1.798 33.571 31.823 -0.085 0.000 1.001 418 V HN 0.346 nan 8.190 nan 0.000 0.431 419 E N 4.111 124.291 120.200 -0.033 0.000 2.344 419 E HA 0.509 4.859 4.350 0.000 0.000 0.270 419 E C 1.118 177.740 176.600 0.036 0.000 1.021 419 E CA 1.187 57.580 56.400 -0.012 0.000 0.887 419 E CB 0.724 30.421 29.700 -0.005 0.000 0.997 419 E HN 1.535 nan 8.360 nan 0.000 0.429 420 G N 4.072 112.901 108.800 0.048 0.000 2.268 420 G HA2 -0.413 3.547 3.960 0.000 0.000 0.240 420 G HA3 -0.413 3.547 3.960 0.000 0.000 0.240 420 G C 0.915 175.855 174.900 0.066 0.000 1.010 420 G CA 0.537 45.737 45.100 0.167 0.000 0.618 420 G HN 0.627 nan 8.290 nan 0.000 0.516 421 M N 0.664 120.233 119.600 -0.051 0.000 2.117 421 M HA 0.141 4.621 4.480 0.000 0.000 0.262 421 M C 2.450 178.604 176.300 -0.243 0.000 1.065 421 M CA 2.569 57.753 55.300 -0.193 0.000 1.114 421 M CB -0.276 32.119 32.600 -0.341 0.000 1.361 421 M HN 0.434 nan 8.290 nan 0.000 0.408 422 V N 0.604 120.372 119.914 -0.243 0.000 2.439 422 V HA -0.335 3.785 4.120 0.000 0.000 0.253 422 V C 1.771 177.862 176.094 -0.005 0.000 1.074 422 V CA 2.512 64.722 62.300 -0.150 0.000 1.076 422 V CB -0.473 31.288 31.823 -0.102 0.000 0.664 422 V HN 0.594 nan 8.190 nan 0.000 0.461 423 E N 0.064 120.256 120.200 -0.014 0.000 2.058 423 E HA -0.193 4.157 4.350 0.000 0.000 0.194 423 E C 1.947 178.562 176.600 0.025 0.000 0.997 423 E CA 2.087 58.495 56.400 0.013 0.000 0.801 423 E CB -0.292 29.413 29.700 0.008 0.000 0.746 423 E HN 0.687 nan 8.360 nan 0.000 0.450 424 I N -0.297 120.269 120.570 -0.007 0.000 2.353 424 I HA -0.185 3.985 4.170 0.000 0.000 0.248 424 I C 1.620 177.867 176.117 0.217 0.000 1.119 424 I CA 0.471 61.795 61.300 0.040 0.000 1.417 424 I CB -0.104 37.883 38.000 -0.021 0.000 1.078 424 I HN 0.056 nan 8.210 nan 0.000 0.421 425 F N 1.366 121.304 119.950 -0.021 0.000 2.126 425 F HA -0.242 4.285 4.527 0.000 0.000 0.299 425 F C 2.317 178.113 175.800 -0.006 0.000 1.096 425 F CA 1.312 59.313 58.000 0.003 0.000 1.255 425 F CB -0.818 38.191 39.000 0.015 0.000 0.997 425 F HN 0.124 nan 8.300 nan 0.000 0.479 426 D N -0.508 120.010 120.400 0.197 0.000 2.144 426 D HA -0.158 4.482 4.640 0.000 0.000 0.200 426 D C 2.456 178.802 176.300 0.076 0.000 0.978 426 D CA 1.059 55.122 54.000 0.105 0.000 0.833 426 D CB -0.241 40.608 40.800 0.082 0.000 0.961 426 D HN 0.241 nan 8.370 nan 0.000 0.470 427 M N -0.164 119.498 119.600 0.103 0.000 2.132 427 M HA -0.095 4.385 4.480 0.000 0.000 0.263 427 M C 2.298 178.668 176.300 0.116 0.000 1.065 427 M CA 0.899 56.296 55.300 0.163 0.000 1.122 427 M CB -0.173 32.531 32.600 0.173 0.000 1.365 427 M HN 0.006 nan 8.290 nan 0.000 0.411 428 L N 0.122 121.365 121.223 0.034 0.000 2.005 428 L HA -0.207 4.133 4.340 0.000 0.000 0.207 428 L C 2.392 179.205 176.870 -0.095 0.000 1.072 428 L CA 1.160 55.966 54.840 -0.057 0.000 0.744 428 L CB -0.668 41.307 42.059 -0.140 0.000 0.895 428 L HN 0.296 nan 8.230 nan 0.000 0.433 429 L N -0.412 120.762 121.223 -0.081 0.000 2.079 429 L HA -0.251 4.089 4.340 0.000 0.000 0.210 429 L C 2.824 179.647 176.870 -0.079 0.000 1.081 429 L CA 1.229 56.020 54.840 -0.082 0.000 0.752 429 L CB -0.722 41.313 42.059 -0.040 0.000 0.896 429 L HN 0.289 nan 8.230 nan 0.000 0.433 430 A N -0.571 122.208 122.820 -0.069 0.000 1.873 430 A HA -0.171 4.149 4.320 0.000 0.000 0.215 430 A C 2.359 179.839 177.584 -0.172 0.000 1.186 430 A CA 2.137 54.111 52.037 -0.103 0.000 0.616 430 A CB -0.865 18.072 19.000 -0.104 0.000 0.823 430 A HN 0.361 nan 8.150 nan 0.000 0.442 431 T N 0.388 114.823 114.554 -0.199 0.000 2.684 431 T HA -0.179 4.171 4.350 0.000 0.000 0.267 431 T C 2.368 176.831 174.700 -0.395 0.000 1.036 431 T CA 2.180 64.079 62.100 -0.335 0.000 1.148 431 T CB -0.446 68.262 68.868 -0.266 0.000 0.863 431 T HN 0.760 nan 8.240 nan 0.000 0.436 432 S N 1.022 116.585 115.700 -0.228 0.000 2.402 432 S HA -0.091 4.379 4.470 0.000 0.000 0.229 432 S C 2.303 176.877 174.600 -0.044 0.000 1.021 432 S CA 1.575 59.709 58.200 -0.109 0.000 0.974 432 S CB -0.593 62.559 63.200 -0.079 0.000 0.800 432 S HN 0.390 nan 8.310 nan 0.000 0.484 433 S N 1.652 117.306 115.700 -0.076 0.000 2.368 433 S HA -0.140 4.330 4.470 0.000 0.000 0.225 433 S C 2.117 176.702 174.600 -0.024 0.000 1.030 433 S CA 1.460 59.633 58.200 -0.046 0.000 0.999 433 S CB -0.576 62.590 63.200 -0.057 0.000 0.844 433 S HN 0.720 nan 8.310 nan 0.000 0.459 434 R N -0.091 120.370 120.500 -0.065 0.000 2.066 434 R HA 0.048 4.388 4.340 0.000 0.000 0.232 434 R C 2.121 178.497 176.300 0.127 0.000 1.131 434 R CA 1.885 57.971 56.100 -0.022 0.000 0.955 434 R CB -0.768 29.471 30.300 -0.103 0.000 0.851 434 R HN 0.559 nan 8.270 nan 0.000 0.432 435 F N 0.302 120.260 119.950 0.013 0.000 2.192 435 F HA -0.274 4.253 4.527 0.000 0.000 0.301 435 F C 2.668 178.487 175.800 0.031 0.000 1.079 435 F CA 1.017 59.047 58.000 0.049 0.000 1.303 435 F CB -0.119 38.935 39.000 0.090 0.000 1.024 435 F HN 0.176 nan 8.300 nan 0.000 0.494 436 R N 0.103 120.713 120.500 0.183 0.000 2.090 436 R HA -0.150 4.190 4.340 0.000 0.000 0.228 436 R C 2.187 178.518 176.300 0.051 0.000 1.110 436 R CA 0.991 57.134 56.100 0.071 0.000 0.973 436 R CB 0.029 30.337 30.300 0.014 0.000 0.869 436 R HN 0.149 nan 8.270 nan 0.000 0.440 437 M N -0.265 119.368 119.600 0.056 0.000 2.200 437 M HA -0.091 4.389 4.480 0.000 0.000 0.265 437 M C 2.062 178.392 176.300 0.049 0.000 1.066 437 M CA 1.536 56.858 55.300 0.037 0.000 1.127 437 M CB -0.493 32.122 32.600 0.026 0.000 1.379 437 M HN 0.227 nan 8.290 nan 0.000 0.420 438 M N -0.429 119.221 119.600 0.083 0.000 2.562 438 M HA -0.057 4.423 4.480 0.000 0.000 0.257 438 M C 0.221 176.557 176.300 0.059 0.000 1.099 438 M CA 0.243 55.589 55.300 0.078 0.000 1.099 438 M CB -0.509 32.163 32.600 0.121 0.000 1.427 438 M HN 0.304 nan 8.290 nan 0.000 0.489 439 N N 1.663 120.401 118.700 0.063 0.000 2.738 439 N HA -0.162 4.578 4.740 0.000 0.000 0.249 439 N C -0.753 174.790 175.510 0.055 0.000 1.047 439 N CA 0.104 53.182 53.050 0.047 0.000 0.707 439 N CB -1.239 37.264 38.487 0.027 0.000 0.937 439 N HN 0.263 nan 8.380 nan 0.000 0.545 440 L N 0.544 121.802 121.223 0.058 0.000 2.615 440 L HA -0.004 4.336 4.340 0.000 0.000 0.284 440 L C 0.545 177.500 176.870 0.142 0.000 1.237 440 L CA 1.040 55.886 54.840 0.010 0.000 0.905 440 L CB 0.437 42.385 42.059 -0.186 0.000 1.149 440 L HN 0.217 nan 8.230 nan 0.000 0.499 441 Q N 3.577 123.409 119.800 0.055 0.000 2.226 441 Q HA 0.306 4.646 4.340 0.000 0.000 0.256 441 Q C 1.020 176.982 176.000 -0.063 0.000 0.962 441 Q CA 0.203 56.062 55.803 0.093 0.000 0.887 441 Q CB 1.289 30.051 28.738 0.040 0.000 1.282 441 Q HN 0.870 nan 8.270 nan 0.000 0.449 442 G N 1.318 110.125 108.800 0.010 0.000 2.450 442 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 442 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 442 G C 0.975 175.794 174.900 -0.135 0.000 1.130 442 G CA 0.804 45.789 45.100 -0.192 0.000 0.760 442 G HN 0.571 nan 8.290 nan 0.000 0.557 443 E N 0.479 120.644 120.200 -0.059 0.000 2.153 443 E HA -0.045 4.305 4.350 0.000 0.000 0.194 443 E C 2.411 178.952 176.600 -0.098 0.000 0.988 443 E CA 1.149 57.515 56.400 -0.056 0.000 0.811 443 E CB -0.073 29.618 29.700 -0.015 0.000 0.746 443 E HN 0.600 nan 8.360 nan 0.000 0.466 444 E N -0.353 119.777 120.200 -0.116 0.000 2.072 444 E HA -0.137 4.213 4.350 0.000 0.000 0.190 444 E C 1.771 178.249 176.600 -0.202 0.000 0.982 444 E CA 0.650 56.972 56.400 -0.131 0.000 0.803 444 E CB -0.177 29.453 29.700 -0.116 0.000 0.755 444 E HN 0.227 nan 8.360 nan 0.000 0.453 445 F N 1.338 120.985 119.950 -0.505 0.000 2.126 445 F HA -0.207 4.320 4.527 0.000 0.000 0.299 445 F C 2.072 177.616 175.800 -0.427 0.000 1.096 445 F CA 1.053 58.653 58.000 -0.666 0.000 1.255 445 F CB -0.432 37.740 39.000 -1.380 0.000 0.997 445 F HN -0.201 nan 8.300 nan 0.000 0.479 446 V N -0.710 118.864 119.914 -0.567 0.000 2.667 446 V HA -0.269 3.851 4.120 0.000 0.000 0.252 446 V C 2.529 178.435 176.094 -0.313 0.000 1.065 446 V CA 1.701 63.683 62.300 -0.529 0.000 1.083 446 V CB -0.657 31.032 31.823 -0.223 0.000 0.692 446 V HN 0.634 nan 8.190 nan 0.000 0.468 447 C N -0.457 118.708 119.300 -0.225 0.000 2.453 447 C HA -0.102 4.358 4.460 0.000 0.000 0.277 447 C C 2.536 177.443 174.990 -0.137 0.000 1.262 447 C CA 0.766 59.702 59.018 -0.137 0.000 1.718 447 C CB -1.001 26.683 27.740 -0.093 0.000 2.031 447 C HN 0.509 nan 8.230 nan 0.000 0.480 448 L N 0.761 121.875 121.223 -0.182 0.000 2.046 448 L HA -0.186 4.154 4.340 0.000 0.000 0.208 448 L C 2.618 179.407 176.870 -0.135 0.000 1.077 448 L CA 1.622 56.392 54.840 -0.117 0.000 0.747 448 L CB -0.732 41.281 42.059 -0.076 0.000 0.896 448 L HN 0.389 nan 8.230 nan 0.000 0.432 449 K N -0.065 120.153 120.400 -0.302 0.000 2.063 449 K HA -0.166 4.154 4.320 0.000 0.000 0.208 449 K C 2.247 178.857 176.600 0.016 0.000 1.048 449 K CA 1.728 57.862 56.287 -0.256 0.000 0.928 449 K CB 0.005 32.163 32.500 -0.570 0.000 0.713 449 K HN 0.081 nan 8.250 nan 0.000 0.442 450 S N 0.541 116.265 115.700 0.039 0.000 2.402 450 S HA -0.017 4.453 4.470 0.000 0.000 0.229 450 S C 1.760 176.374 174.600 0.022 0.000 1.021 450 S CA 0.900 59.143 58.200 0.071 0.000 0.974 450 S CB -0.155 63.041 63.200 -0.007 0.000 0.800 450 S HN 0.265 nan 8.310 nan 0.000 0.484 451 I N 1.167 121.738 120.570 0.001 0.000 2.252 451 I HA -0.178 3.992 4.170 0.000 0.000 0.245 451 I C 1.931 178.060 176.117 0.020 0.000 1.102 451 I CA 1.147 62.452 61.300 0.008 0.000 1.385 451 I CB -0.361 37.644 38.000 0.008 0.000 1.064 451 I HN 0.268 nan 8.210 nan 0.000 0.414 452 I N 0.209 120.793 120.570 0.024 0.000 2.179 452 I HA -0.314 3.856 4.170 0.000 0.000 0.242 452 I C 2.545 178.682 176.117 0.033 0.000 1.088 452 I CA 1.164 62.478 61.300 0.025 0.000 1.357 452 I CB -0.342 37.668 38.000 0.017 0.000 1.051 452 I HN 0.236 nan 8.210 nan 0.000 0.409 453 L N 0.712 121.982 121.223 0.079 0.000 2.043 453 L HA -0.204 4.136 4.340 0.000 0.000 0.212 453 L C 2.142 179.043 176.870 0.053 0.000 1.075 453 L CA 2.021 56.915 54.840 0.090 0.000 0.752 453 L CB -0.418 41.694 42.059 0.089 0.000 0.891 453 L HN 0.168 nan 8.230 nan 0.000 0.432 454 L N -1.074 120.164 121.223 0.025 0.000 2.416 454 L HA 0.005 4.345 4.340 0.000 0.000 0.216 454 L C 2.205 179.018 176.870 -0.094 0.000 1.098 454 L CA 0.805 55.644 54.840 -0.001 0.000 0.840 454 L CB -0.470 41.587 42.059 -0.003 0.000 0.981 454 L HN 0.457 nan 8.230 nan 0.000 0.462 455 N N -0.438 118.219 118.700 -0.072 0.000 2.387 455 N HA -0.082 4.658 4.740 0.000 0.000 0.176 455 N C 1.622 177.061 175.510 -0.118 0.000 1.022 455 N CA 0.634 53.623 53.050 -0.101 0.000 0.883 455 N CB 0.375 38.872 38.487 0.018 0.000 1.019 455 N HN 0.089 nan 8.380 nan 0.000 0.435 456 S N -0.464 115.187 115.700 -0.081 0.000 2.442 456 S HA -0.014 4.456 4.470 0.000 0.000 0.236 456 S C 1.498 175.992 174.600 -0.177 0.000 1.007 456 S CA 1.087 59.242 58.200 -0.076 0.000 0.965 456 S CB -0.031 63.127 63.200 -0.070 0.000 0.773 456 S HN 0.561 nan 8.310 nan 0.000 0.504 457 G N -0.260 108.340 108.800 -0.333 0.000 3.228 457 G HA2 0.191 4.151 3.960 0.000 0.000 0.245 457 G HA3 0.191 4.151 3.960 0.000 0.000 0.245 457 G C 0.954 175.384 174.900 -0.784 0.000 1.051 457 G CA -0.081 44.660 45.100 -0.599 0.000 0.809 457 G HN 0.337 nan 8.290 nan 0.000 0.531 458 V N 0.147 119.656 119.914 -0.675 0.000 2.548 458 V HA -0.005 4.115 4.120 0.000 0.000 0.249 458 V C 1.818 177.559 176.094 -0.589 0.000 1.055 458 V CA 1.178 63.003 62.300 -0.791 0.000 1.065 458 V CB -0.375 31.020 31.823 -0.713 0.000 0.681 458 V HN 0.467 nan 8.190 nan 0.000 0.462 459 Y N -0.168 120.051 120.300 -0.135 0.000 2.502 459 Y HA 0.229 4.779 4.550 0.000 0.000 0.295 459 Y C 1.687 177.584 175.900 -0.005 0.000 1.193 459 Y CA 0.864 58.955 58.100 -0.016 0.000 1.295 459 Y CB -0.066 38.398 38.460 0.007 0.000 1.059 459 Y HN 0.262 nan 8.280 nan 0.000 0.514 460 T N -0.536 114.034 114.554 0.026 0.000 3.571 460 T HA 0.266 4.616 4.350 0.000 0.000 0.292 460 T C -0.732 174.100 174.700 0.220 0.000 0.994 460 T CA -0.305 61.870 62.100 0.125 0.000 0.996 460 T CB -0.841 68.100 68.868 0.122 0.000 1.185 460 T HN -0.135 nan 8.240 nan 0.000 0.482 461 F N 1.724 121.793 119.950 0.197 0.000 2.427 461 F HA 0.452 4.979 4.527 0.000 0.000 0.352 461 F C 1.419 177.244 175.800 0.041 0.000 1.100 461 F CA -1.482 56.579 58.000 0.102 0.000 1.191 461 F CB 0.761 39.813 39.000 0.086 0.000 1.128 461 F HN 0.129 nan 8.300 nan 0.000 0.533 462 L N 1.680 123.029 121.223 0.210 0.000 1.956 462 L HA -0.206 4.134 4.340 0.000 0.000 0.216 462 L C 1.360 178.289 176.870 0.098 0.000 1.073 462 L CA 1.344 56.253 54.840 0.115 0.000 0.762 462 L CB -0.578 41.529 42.059 0.080 0.000 0.889 462 L HN 0.664 nan 8.230 nan 0.000 0.433 463 S N -0.906 114.838 115.700 0.073 0.000 2.593 463 S HA 0.099 4.569 4.470 0.000 0.000 0.269 463 S C 0.671 175.296 174.600 0.042 0.000 1.334 463 S CA -0.165 58.053 58.200 0.031 0.000 1.015 463 S CB 1.333 64.524 63.200 -0.015 0.000 0.912 463 S HN 0.330 nan 8.310 nan 0.000 0.541 464 S N -0.729 114.988 115.700 0.027 0.000 2.593 464 S HA 0.193 4.663 4.470 0.000 0.000 0.236 464 S C 0.755 175.362 174.600 0.012 0.000 0.991 464 S CA -0.239 57.979 58.200 0.030 0.000 0.963 464 S CB -0.979 62.241 63.200 0.032 0.000 0.865 464 S HN 0.983 nan 8.310 nan 0.000 0.488 465 T N 0.135 114.686 114.554 -0.005 0.000 2.724 465 T HA 0.253 4.603 4.350 0.000 0.000 0.324 465 T C 1.142 175.833 174.700 -0.015 0.000 1.071 465 T CA -0.518 61.572 62.100 -0.016 0.000 1.061 465 T CB 0.359 69.207 68.868 -0.034 0.000 0.990 465 T HN 0.174 nan 8.240 nan 0.000 0.543 466 L N 0.171 121.384 121.223 -0.017 0.000 2.083 466 L HA -0.049 4.291 4.340 0.000 0.000 0.209 466 L C 2.950 179.805 176.870 -0.026 0.000 1.083 466 L CA 1.560 56.391 54.840 -0.015 0.000 0.752 466 L CB -0.355 41.695 42.059 -0.015 0.000 0.899 466 L HN 0.814 nan 8.230 nan 0.000 0.433 467 K N -1.240 119.133 120.400 -0.044 0.000 2.103 467 K HA -0.162 4.158 4.320 0.000 0.000 0.204 467 K C 2.281 178.827 176.600 -0.089 0.000 1.052 467 K CA 1.292 57.539 56.287 -0.066 0.000 0.945 467 K CB 0.026 32.479 32.500 -0.079 0.000 0.722 467 K HN 0.171 nan 8.250 nan 0.000 0.443 468 S N 0.863 116.508 115.700 -0.092 0.000 2.383 468 S HA -0.066 4.404 4.470 0.000 0.000 0.229 468 S C 1.852 176.413 174.600 -0.064 0.000 1.030 468 S CA 0.779 58.903 58.200 -0.127 0.000 1.002 468 S CB -0.095 63.056 63.200 -0.081 0.000 0.829 468 S HN 0.275 nan 8.310 nan 0.000 0.467 469 L N 1.411 122.626 121.223 -0.014 0.000 2.072 469 L HA -0.060 4.280 4.340 0.000 0.000 0.205 469 L C 2.569 179.456 176.870 0.028 0.000 1.079 469 L CA 1.778 56.635 54.840 0.028 0.000 0.752 469 L CB -0.897 41.182 42.059 0.032 0.000 0.906 469 L HN 0.615 nan 8.230 nan 0.000 0.436 470 E N -0.243 119.958 120.200 0.003 0.000 2.435 470 E HA -0.219 4.131 4.350 0.000 0.000 0.195 470 E C 1.639 178.244 176.600 0.008 0.000 1.029 470 E CA 0.531 56.939 56.400 0.014 0.000 0.865 470 E CB 0.077 29.776 29.700 -0.002 0.000 0.833 470 E HN 0.425 nan 8.360 nan 0.000 0.510 471 E N 2.457 122.633 120.200 -0.041 0.000 2.076 471 E HA -0.134 4.216 4.350 0.000 0.000 0.190 471 E C 2.018 178.619 176.600 0.002 0.000 0.979 471 E CA 1.613 57.967 56.400 -0.076 0.000 0.807 471 E CB 0.110 29.676 29.700 -0.223 0.000 0.761 471 E HN 0.363 nan 8.360 nan 0.000 0.454 472 K N -0.088 120.327 120.400 0.025 0.000 2.305 472 K HA -0.035 4.285 4.320 0.000 0.000 0.199 472 K C 1.538 178.147 176.600 0.015 0.000 1.047 472 K CA 1.035 57.343 56.287 0.034 0.000 0.976 472 K CB 0.068 32.636 32.500 0.113 0.000 0.765 472 K HN 0.012 nan 8.250 nan 0.000 0.474 473 D N 1.573 122.031 120.400 0.098 0.000 2.104 473 D HA -0.225 4.415 4.640 0.000 0.000 0.194 473 D C 1.877 178.237 176.300 0.099 0.000 0.994 473 D CA 1.136 55.212 54.000 0.127 0.000 0.830 473 D CB -0.169 40.691 40.800 0.099 0.000 0.959 473 D HN 0.383 nan 8.370 nan 0.000 0.452 474 H N 0.548 119.615 119.070 -0.005 0.000 2.353 474 H HA -0.071 4.485 4.556 0.000 0.000 0.300 474 H C 2.488 177.798 175.328 -0.031 0.000 1.090 474 H CA 0.967 57.005 56.048 -0.018 0.000 1.327 474 H CB -0.100 29.638 29.762 -0.040 0.000 1.383 474 H HN 0.164 nan 8.280 nan 0.000 0.508 475 I N 0.376 120.911 120.570 -0.059 0.000 2.286 475 I HA -0.283 3.887 4.170 0.000 0.000 0.248 475 I C 2.500 178.506 176.117 -0.185 0.000 1.115 475 I CA 1.025 62.231 61.300 -0.156 0.000 1.392 475 I CB -0.340 37.550 38.000 -0.183 0.000 1.065 475 I HN 0.324 nan 8.210 nan 0.000 0.418 476 H N 0.542 119.583 119.070 -0.049 0.000 2.428 476 H HA -0.010 4.546 4.556 0.000 0.000 0.296 476 H C 2.417 177.709 175.328 -0.060 0.000 1.062 476 H CA 1.033 57.055 56.048 -0.042 0.000 1.350 476 H CB -0.131 29.624 29.762 -0.010 0.000 1.403 476 H HN 0.256 nan 8.280 nan 0.000 0.533 477 R N 0.039 120.550 120.500 0.018 0.000 2.083 477 R HA -0.103 4.237 4.340 0.000 0.000 0.237 477 R C 2.471 178.715 176.300 -0.092 0.000 1.137 477 R CA 1.449 57.520 56.100 -0.048 0.000 0.951 477 R CB -0.320 29.922 30.300 -0.097 0.000 0.851 477 R HN 0.060 nan 8.270 nan 0.000 0.434 478 V N 1.215 121.021 119.914 -0.179 0.000 2.343 478 V HA -0.224 3.896 4.120 0.000 0.000 0.247 478 V C 2.269 178.322 176.094 -0.068 0.000 1.051 478 V CA 1.611 63.822 62.300 -0.149 0.000 1.036 478 V CB -0.487 31.221 31.823 -0.192 0.000 0.654 478 V HN 0.291 nan 8.190 nan 0.000 0.451 479 L N -0.088 121.114 121.223 -0.036 0.000 2.042 479 L HA -0.215 4.125 4.340 0.000 0.000 0.210 479 L C 2.396 179.275 176.870 0.016 0.000 1.076 479 L CA 1.657 56.503 54.840 0.009 0.000 0.749 479 L CB -0.731 41.367 42.059 0.066 0.000 0.893 479 L HN 0.336 nan 8.230 nan 0.000 0.432 480 D N -0.194 120.216 120.400 0.018 0.000 2.178 480 D HA -0.198 4.442 4.640 0.000 0.000 0.201 480 D C 2.139 178.438 176.300 -0.001 0.000 0.980 480 D CA 1.122 55.130 54.000 0.012 0.000 0.842 480 D CB 0.027 40.834 40.800 0.012 0.000 0.948 480 D HN 0.162 nan 8.370 nan 0.000 0.472 481 K N 0.215 120.604 120.400 -0.018 0.000 2.103 481 K HA 0.059 4.379 4.320 0.000 0.000 0.204 481 K C 2.019 178.606 176.600 -0.022 0.000 1.052 481 K CA 0.464 56.736 56.287 -0.025 0.000 0.945 481 K CB 0.054 32.529 32.500 -0.042 0.000 0.722 481 K HN 0.088 nan 8.250 nan 0.000 0.443 482 I N 0.101 120.658 120.570 -0.021 0.000 2.546 482 I HA -0.193 3.977 4.170 0.000 0.000 0.255 482 I C 1.702 177.817 176.117 -0.003 0.000 1.163 482 I CA 0.945 62.233 61.300 -0.019 0.000 1.457 482 I CB -0.317 37.669 38.000 -0.023 0.000 1.092 482 I HN 0.165 nan 8.210 nan 0.000 0.434 483 T N 0.356 114.915 114.554 0.008 0.000 2.746 483 T HA -0.155 4.195 4.350 0.000 0.000 0.267 483 T C 1.475 176.190 174.700 0.025 0.000 1.039 483 T CA 1.471 63.582 62.100 0.019 0.000 1.142 483 T CB -0.242 68.641 68.868 0.024 0.000 0.866 483 T HN 0.291 nan 8.240 nan 0.000 0.444 484 D N 0.896 121.308 120.400 0.021 0.000 2.117 484 D HA -0.063 4.577 4.640 0.000 0.000 0.197 484 D C 2.330 178.661 176.300 0.051 0.000 0.987 484 D CA 1.215 55.235 54.000 0.033 0.000 0.829 484 D CB -0.624 40.186 40.800 0.017 0.000 0.961 484 D HN 0.319 nan 8.370 nan 0.000 0.460 485 T N 1.014 115.580 114.554 0.020 0.000 2.777 485 T HA -0.044 4.306 4.350 0.000 0.000 0.266 485 T C 2.200 176.933 174.700 0.056 0.000 1.040 485 T CA 0.363 62.474 62.100 0.018 0.000 1.141 485 T CB -0.249 68.604 68.868 -0.025 0.000 0.868 485 T HN 0.108 nan 8.240 nan 0.000 0.444 486 L N 0.491 121.733 121.223 0.031 0.000 2.012 486 L HA -0.103 4.237 4.340 0.000 0.000 0.210 486 L C 2.481 179.376 176.870 0.042 0.000 1.073 486 L CA 1.101 55.956 54.840 0.025 0.000 0.748 486 L CB -0.439 41.628 42.059 0.013 0.000 0.891 486 L HN 0.259 nan 8.230 nan 0.000 0.431 487 I N -0.930 119.672 120.570 0.053 0.000 2.202 487 I HA -0.328 3.842 4.170 0.000 0.000 0.242 487 I C 2.548 178.693 176.117 0.047 0.000 1.091 487 I CA 1.485 62.811 61.300 0.044 0.000 1.368 487 I CB -1.435 36.594 38.000 0.048 0.000 1.058 487 I HN 0.444 nan 8.210 nan 0.000 0.410 488 H N 1.539 120.606 119.070 -0.005 0.000 2.353 488 H HA -0.183 4.373 4.556 0.000 0.000 0.298 488 H C 2.352 177.675 175.328 -0.009 0.000 1.103 488 H CA 1.721 57.765 56.048 -0.006 0.000 1.293 488 H CB -0.057 29.701 29.762 -0.007 0.000 1.372 488 H HN 0.250 nan 8.280 nan 0.000 0.501 489 L N -0.067 121.227 121.223 0.119 0.000 2.017 489 L HA -0.228 4.112 4.340 0.000 0.000 0.208 489 L C 3.067 179.930 176.870 -0.012 0.000 1.073 489 L CA 1.370 56.249 54.840 0.065 0.000 0.745 489 L CB -0.321 41.771 42.059 0.055 0.000 0.894 489 L HN 0.288 nan 8.230 nan 0.000 0.432 490 M N -0.914 118.677 119.600 -0.015 0.000 2.159 490 M HA -0.184 4.296 4.480 0.000 0.000 0.263 490 M C 2.458 178.722 176.300 -0.059 0.000 1.063 490 M CA 1.835 57.117 55.300 -0.030 0.000 1.110 490 M CB -0.532 32.056 32.600 -0.019 0.000 1.374 490 M HN 0.309 nan 8.290 nan 0.000 0.411 491 A N -0.008 122.758 122.820 -0.091 0.000 1.930 491 A HA -0.111 4.209 4.320 0.000 0.000 0.217 491 A C 2.155 179.657 177.584 -0.136 0.000 1.175 491 A CA 1.320 53.287 52.037 -0.117 0.000 0.627 491 A CB -0.333 18.580 19.000 -0.145 0.000 0.815 491 A HN 0.194 nan 8.150 nan 0.000 0.443 492 K N 0.100 120.394 120.400 -0.177 0.000 2.148 492 K HA 0.039 4.359 4.320 0.000 0.000 0.204 492 K C 1.902 178.462 176.600 -0.067 0.000 1.050 492 K CA 1.209 57.417 56.287 -0.133 0.000 0.942 492 K CB -0.700 31.731 32.500 -0.116 0.000 0.724 492 K HN 0.440 nan 8.250 nan 0.000 0.446 493 A N -0.178 122.611 122.820 -0.052 0.000 2.235 493 A HA 0.197 4.517 4.320 0.000 0.000 0.208 493 A C 1.213 178.777 177.584 -0.035 0.000 1.172 493 A CA 1.120 53.138 52.037 -0.032 0.000 0.786 493 A CB -0.324 18.663 19.000 -0.021 0.000 0.804 493 A HN 0.356 nan 8.150 nan 0.000 0.479 494 G N -1.165 107.607 108.800 -0.047 0.000 2.132 494 G HA2 -0.186 3.774 3.960 0.000 0.000 0.228 494 G HA3 -0.186 3.774 3.960 0.000 0.000 0.228 494 G C 0.045 174.919 174.900 -0.043 0.000 1.000 494 G CA 0.165 45.239 45.100 -0.044 0.000 0.693 494 G HN 0.409 nan 8.290 nan 0.000 0.515 495 L N 1.163 122.357 121.223 -0.047 0.000 2.453 495 L HA 0.467 4.807 4.340 0.000 0.000 0.261 495 L C 1.739 178.572 176.870 -0.061 0.000 1.179 495 L CA 0.056 54.867 54.840 -0.050 0.000 0.813 495 L CB 0.322 42.351 42.059 -0.050 0.000 1.110 495 L HN 0.439 nan 8.230 nan 0.000 0.466 496 T N -1.761 112.752 114.554 -0.069 0.000 2.766 496 T HA 0.200 4.550 4.350 0.000 0.000 0.295 496 T C 1.354 175.981 174.700 -0.120 0.000 1.024 496 T CA -0.672 61.379 62.100 -0.082 0.000 1.018 496 T CB 0.851 69.672 68.868 -0.077 0.000 1.002 496 T HN 0.464 nan 8.240 nan 0.000 0.532 497 L N 0.164 121.313 121.223 -0.123 0.000 2.042 497 L HA -0.149 4.191 4.340 0.000 0.000 0.210 497 L C 3.223 179.851 176.870 -0.403 0.000 1.076 497 L CA 1.728 56.470 54.840 -0.163 0.000 0.749 497 L CB -0.609 41.399 42.059 -0.086 0.000 0.893 497 L HN 0.856 nan 8.230 nan 0.000 0.432 498 Q N -0.157 119.402 119.800 -0.400 0.000 2.050 498 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 498 Q C 2.229 177.937 176.000 -0.486 0.000 0.980 498 Q CA 1.640 57.070 55.803 -0.622 0.000 0.840 498 Q CB 0.033 28.643 28.738 -0.214 0.000 0.898 498 Q HN 0.517 nan 8.270 nan 0.000 0.424 499 Q N -0.256 119.402 119.800 -0.236 0.000 2.170 499 Q HA -0.208 4.132 4.340 0.000 0.000 0.203 499 Q C 2.099 178.031 176.000 -0.114 0.000 0.976 499 Q CA 1.379 57.105 55.803 -0.128 0.000 0.858 499 Q CB 0.071 28.762 28.738 -0.079 0.000 0.907 499 Q HN 0.448 nan 8.270 nan 0.000 0.433 500 Q N -0.312 119.396 119.800 -0.154 0.000 1.967 500 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 500 Q C 2.124 178.113 176.000 -0.018 0.000 0.985 500 Q CA 1.762 57.516 55.803 -0.081 0.000 0.839 500 Q CB -0.245 28.447 28.738 -0.078 0.000 0.906 500 Q HN 0.718 nan 8.270 nan 0.000 0.423 501 H N -0.711 118.361 119.070 0.004 0.000 2.456 501 H HA -0.057 4.499 4.556 0.000 0.000 0.296 501 H C 1.672 177.005 175.328 0.009 0.000 1.079 501 H CA 0.807 56.858 56.048 0.006 0.000 1.322 501 H CB -0.007 29.758 29.762 0.005 0.000 1.388 501 H HN 0.319 nan 8.280 nan 0.000 0.538 502 Q N 0.665 120.589 119.800 0.208 0.000 2.167 502 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 502 Q C 2.495 178.547 176.000 0.087 0.000 0.970 502 Q CA 0.936 56.835 55.803 0.160 0.000 0.855 502 Q CB 0.088 28.880 28.738 0.090 0.000 0.911 502 Q HN 0.459 nan 8.270 nan 0.000 0.438 503 R N 0.176 120.711 120.500 0.058 0.000 2.062 503 R HA -0.101 4.239 4.340 0.000 0.000 0.226 503 R C 2.253 178.587 176.300 0.056 0.000 1.125 503 R CA 0.570 56.699 56.100 0.047 0.000 0.966 503 R CB -0.179 30.135 30.300 0.024 0.000 0.861 503 R HN 0.181 nan 8.270 nan 0.000 0.433 504 L N 1.027 122.286 121.223 0.060 0.000 1.997 504 L HA -0.196 4.144 4.340 0.000 0.000 0.216 504 L C 2.259 179.166 176.870 0.063 0.000 1.074 504 L CA 2.404 57.280 54.840 0.060 0.000 0.763 504 L CB -0.741 41.358 42.059 0.067 0.000 0.890 504 L HN 0.259 nan 8.230 nan 0.000 0.434 505 A N -1.381 121.480 122.820 0.069 0.000 1.908 505 A HA -0.292 4.028 4.320 0.000 0.000 0.218 505 A C 2.218 179.836 177.584 0.057 0.000 1.181 505 A CA 1.952 54.022 52.037 0.055 0.000 0.627 505 A CB -0.683 18.345 19.000 0.048 0.000 0.818 505 A HN 0.672 nan 8.150 nan 0.000 0.445 506 Q N -0.527 119.311 119.800 0.064 0.000 2.061 506 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 506 Q C 2.100 178.155 176.000 0.093 0.000 0.984 506 Q CA 1.744 57.587 55.803 0.068 0.000 0.846 506 Q CB -0.328 28.452 28.738 0.069 0.000 0.902 506 Q HN 0.717 nan 8.270 nan 0.000 0.421 507 L N -0.116 121.167 121.223 0.101 0.000 2.027 507 L HA -0.171 4.169 4.340 0.000 0.000 0.206 507 L C 2.227 179.173 176.870 0.126 0.000 1.074 507 L CA 0.866 55.789 54.840 0.139 0.000 0.745 507 L CB -0.411 41.705 42.059 0.095 0.000 0.898 507 L HN 0.256 nan 8.230 nan 0.000 0.433 508 L N -0.526 120.749 121.223 0.087 0.000 2.201 508 L HA -0.195 4.145 4.340 0.000 0.000 0.212 508 L C 2.477 179.389 176.870 0.071 0.000 1.105 508 L CA 0.892 55.778 54.840 0.075 0.000 0.775 508 L CB -0.415 41.679 42.059 0.059 0.000 0.913 508 L HN 0.304 nan 8.230 nan 0.000 0.440 509 L N -0.297 120.964 121.223 0.063 0.000 2.141 509 L HA -0.186 4.154 4.340 0.000 0.000 0.209 509 L C 2.469 179.378 176.870 0.064 0.000 1.094 509 L CA 1.154 56.024 54.840 0.050 0.000 0.763 509 L CB -0.268 41.812 42.059 0.034 0.000 0.908 509 L HN 0.263 nan 8.230 nan 0.000 0.437 510 I N -0.616 120.004 120.570 0.083 0.000 2.361 510 I HA -0.304 3.866 4.170 0.000 0.000 0.251 510 I C 2.291 178.474 176.117 0.110 0.000 1.133 510 I CA 0.862 62.213 61.300 0.084 0.000 1.413 510 I CB -0.165 37.897 38.000 0.104 0.000 1.073 510 I HN 0.216 nan 8.210 nan 0.000 0.424 511 L N 0.166 121.456 121.223 0.111 0.000 2.187 511 L HA -0.200 4.140 4.340 0.000 0.000 0.213 511 L C 2.635 179.548 176.870 0.071 0.000 1.100 511 L CA 1.508 56.404 54.840 0.093 0.000 0.765 511 L CB -0.905 41.204 42.059 0.083 0.000 0.904 511 L HN 0.101 nan 8.230 nan 0.000 0.437 512 S N -1.904 113.839 115.700 0.071 0.000 2.368 512 S HA -0.217 4.253 4.470 0.000 0.000 0.225 512 S C 2.076 176.720 174.600 0.073 0.000 1.030 512 S CA 0.937 59.171 58.200 0.056 0.000 0.999 512 S CB -0.315 62.910 63.200 0.040 0.000 0.844 512 S HN 0.580 nan 8.310 nan 0.000 0.459 513 H N 0.566 119.638 119.070 0.004 0.000 2.395 513 H HA 0.079 4.635 4.556 0.000 0.000 0.299 513 H C 2.017 177.366 175.328 0.036 0.000 1.070 513 H CA 1.280 57.335 56.048 0.012 0.000 1.356 513 H CB -0.152 29.592 29.762 -0.030 0.000 1.401 513 H HN 0.383 nan 8.280 nan 0.000 0.524 514 I N 0.451 121.044 120.570 0.040 0.000 2.252 514 I HA -0.243 3.928 4.170 0.000 0.000 0.245 514 I C 2.834 178.908 176.117 -0.073 0.000 1.102 514 I CA 1.004 62.290 61.300 -0.023 0.000 1.385 514 I CB -0.233 37.784 38.000 0.028 0.000 1.064 514 I HN 0.119 nan 8.210 nan 0.000 0.414 515 R N 0.634 121.113 120.500 -0.036 0.000 2.091 515 R HA -0.266 4.074 4.340 0.000 0.000 0.238 515 R C 2.370 178.629 176.300 -0.068 0.000 1.136 515 R CA 1.928 57.998 56.100 -0.050 0.000 0.959 515 R CB -0.721 29.572 30.300 -0.011 0.000 0.856 515 R HN 0.409 nan 8.270 nan 0.000 0.437 516 H N -0.455 118.515 119.070 -0.166 0.000 2.321 516 H HA -0.034 4.522 4.556 0.000 0.000 0.300 516 H C 1.831 177.023 175.328 -0.227 0.000 1.087 516 H CA 2.503 58.435 56.048 -0.193 0.000 1.319 516 H CB -0.108 29.515 29.762 -0.232 0.000 1.379 516 H HN 0.182 nan 8.280 nan 0.000 0.501 517 M N -0.916 118.498 119.600 -0.310 0.000 2.202 517 M HA -0.189 4.291 4.480 0.000 0.000 0.262 517 M C 2.585 178.734 176.300 -0.252 0.000 1.063 517 M CA 1.636 56.755 55.300 -0.302 0.000 1.097 517 M CB -0.193 32.272 32.600 -0.226 0.000 1.382 517 M HN 0.292 nan 8.290 nan 0.000 0.413 518 S N 0.462 116.026 115.700 -0.227 0.000 2.371 518 S HA -0.099 4.371 4.470 0.000 0.000 0.224 518 S C 1.444 175.906 174.600 -0.230 0.000 1.029 518 S CA 1.422 59.478 58.200 -0.241 0.000 0.978 518 S CB -0.327 62.724 63.200 -0.248 0.000 0.833 518 S HN 0.532 nan 8.310 nan 0.000 0.466 519 N N 0.267 118.837 118.700 -0.217 0.000 2.166 519 N HA -0.041 4.699 4.740 0.000 0.000 0.186 519 N C 1.915 177.331 175.510 -0.158 0.000 1.019 519 N CA 0.828 53.773 53.050 -0.175 0.000 0.856 519 N CB -0.002 38.391 38.487 -0.157 0.000 0.993 519 N HN 0.293 nan 8.380 nan 0.000 0.426 520 K N 0.399 120.658 120.400 -0.235 0.000 2.103 520 K HA -0.042 4.278 4.320 0.000 0.000 0.204 520 K C 2.090 178.655 176.600 -0.059 0.000 1.052 520 K CA 0.900 57.093 56.287 -0.158 0.000 0.945 520 K CB -0.187 32.132 32.500 -0.302 0.000 0.722 520 K HN 0.207 nan 8.250 nan 0.000 0.443 521 G N 1.104 109.826 108.800 -0.129 0.000 2.402 521 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 521 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 521 G C 1.472 176.384 174.900 0.020 0.000 1.162 521 G CA 0.392 45.446 45.100 -0.078 0.000 0.777 521 G HN 0.100 nan 8.290 nan 0.000 0.539 522 M N 0.628 120.215 119.600 -0.022 0.000 2.229 522 M HA 0.024 4.504 4.480 0.000 0.000 0.264 522 M C 2.296 178.686 176.300 0.149 0.000 1.063 522 M CA 0.939 56.268 55.300 0.048 0.000 1.114 522 M CB -1.004 31.581 32.600 -0.024 0.000 1.387 522 M HN 0.380 nan 8.290 nan 0.000 0.420 523 E N -0.733 119.544 120.200 0.129 0.000 2.072 523 E HA -0.201 4.149 4.350 0.000 0.000 0.191 523 E C 1.919 178.641 176.600 0.203 0.000 0.985 523 E CA 1.196 57.690 56.400 0.156 0.000 0.801 523 E CB -0.230 29.535 29.700 0.109 0.000 0.750 523 E HN 0.562 nan 8.360 nan 0.000 0.452 524 H N 0.077 119.188 119.070 0.069 0.000 2.389 524 H HA -0.076 4.480 4.556 0.000 0.000 0.299 524 H C 1.843 177.228 175.328 0.096 0.000 1.081 524 H CA 0.740 56.828 56.048 0.066 0.000 1.345 524 H CB -0.095 29.688 29.762 0.035 0.000 1.393 524 H HN 0.025 nan 8.280 nan 0.000 0.520 525 L N -0.255 121.117 121.223 0.248 0.000 2.012 525 L HA -0.209 4.131 4.340 0.000 0.000 0.210 525 L C 2.126 179.120 176.870 0.208 0.000 1.073 525 L CA 1.709 56.684 54.840 0.226 0.000 0.748 525 L CB -1.123 41.100 42.059 0.272 0.000 0.891 525 L HN 0.330 nan 8.230 nan 0.000 0.431 526 Y N -0.465 119.909 120.300 0.124 0.000 2.293 526 Y HA -0.203 4.347 4.550 0.000 0.000 0.291 526 Y C 2.718 178.653 175.900 0.058 0.000 1.137 526 Y CA 1.612 59.773 58.100 0.101 0.000 1.202 526 Y CB -0.132 38.385 38.460 0.094 0.000 0.990 526 Y HN 0.329 nan 8.280 nan 0.000 0.537 527 S N -0.630 115.126 115.700 0.092 0.000 2.470 527 S HA -0.095 4.375 4.470 0.000 0.000 0.225 527 S C 1.801 176.364 174.600 -0.061 0.000 1.006 527 S CA 0.838 59.034 58.200 -0.006 0.000 0.934 527 S CB -0.459 62.763 63.200 0.037 0.000 0.778 527 S HN 0.560 nan 8.310 nan 0.000 0.517 528 M N 0.968 120.555 119.600 -0.022 0.000 2.349 528 M HA 0.133 4.613 4.480 0.000 0.000 0.266 528 M C 0.396 176.672 176.300 -0.041 0.000 1.076 528 M CA 0.647 55.937 55.300 -0.015 0.000 1.126 528 M CB -0.058 32.560 32.600 0.029 0.000 1.392 528 M HN 0.336 nan 8.290 nan 0.000 0.440 529 K N 0.412 120.768 120.400 -0.074 0.000 2.138 529 K HA 0.432 4.752 4.320 0.000 0.000 0.263 529 K C -0.256 176.262 176.600 -0.137 0.000 0.965 529 K CA -0.972 55.269 56.287 -0.076 0.000 0.868 529 K CB 0.816 33.290 32.500 -0.044 0.000 1.083 529 K HN 0.180 nan 8.250 nan 0.000 0.443 530 C N 1.268 120.510 119.300 -0.098 0.000 2.656 530 C HA 0.312 4.772 4.460 0.000 0.000 0.391 530 C C 1.406 176.324 174.990 -0.121 0.000 1.300 530 C CA -0.780 58.174 59.018 -0.106 0.000 2.302 530 C CB 0.532 28.235 27.740 -0.063 0.000 2.655 530 C HN 1.081 nan 8.230 nan 0.000 0.656 531 K N 1.250 121.580 120.400 -0.117 0.000 2.432 531 K HA -0.060 4.260 4.320 0.000 0.000 0.196 531 K C 1.294 177.871 176.600 -0.039 0.000 1.038 531 K CA 0.952 57.183 56.287 -0.094 0.000 0.986 531 K CB -0.506 31.960 32.500 -0.055 0.000 0.782 531 K HN 0.744 nan 8.250 nan 0.000 0.485 532 N N 0.800 119.478 118.700 -0.037 0.000 2.513 532 N HA -0.089 4.651 4.740 0.000 0.000 0.187 532 N C -0.221 175.275 175.510 -0.024 0.000 1.056 532 N CA 0.470 53.507 53.050 -0.023 0.000 0.907 532 N CB 0.098 38.571 38.487 -0.022 0.000 0.954 532 N HN -0.040 nan 8.380 nan 0.000 0.445 533 V N 1.340 121.233 119.914 -0.035 0.000 2.357 533 V HA 0.236 4.356 4.120 0.000 0.000 0.284 533 V C 0.119 176.187 176.094 -0.044 0.000 1.018 533 V CA -0.885 61.391 62.300 -0.039 0.000 0.841 533 V CB 2.014 33.810 31.823 -0.046 0.000 0.991 533 V HN -0.262 nan 8.190 nan 0.000 0.437 534 V N 8.143 128.029 119.914 -0.048 0.000 2.439 534 V HA 0.202 4.322 4.120 0.000 0.000 0.271 534 V C -1.458 174.549 176.094 -0.145 0.000 1.040 534 V CA -1.090 61.165 62.300 -0.075 0.000 1.002 534 V CB 0.585 32.376 31.823 -0.054 0.000 1.000 534 V HN 0.762 nan 8.190 nan 0.000 0.477 535 P HA 0.122 nan 4.420 nan 0.000 0.272 535 P C 0.991 178.034 177.300 -0.428 0.000 1.230 535 P CA -0.442 62.428 63.100 -0.382 0.000 0.788 535 P CB 1.397 32.689 31.700 -0.681 0.000 0.949 536 L N 2.003 123.051 121.223 -0.292 0.000 2.079 536 L HA -0.255 4.085 4.340 0.000 0.000 0.210 536 L C 2.636 179.374 176.870 -0.219 0.000 1.081 536 L CA 1.628 56.352 54.840 -0.193 0.000 0.752 536 L CB -0.859 41.142 42.059 -0.098 0.000 0.896 536 L HN 0.412 nan 8.230 nan 0.000 0.433 537 Y N -1.608 118.576 120.300 -0.193 0.000 2.128 537 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 537 Y C 2.116 177.916 175.900 -0.167 0.000 1.154 537 Y CA 1.161 59.060 58.100 -0.336 0.000 1.149 537 Y CB -1.462 36.549 38.460 -0.750 0.000 0.976 537 Y HN 0.128 nan 8.280 nan 0.000 0.505 538 D N 1.112 121.344 120.400 -0.280 0.000 2.103 538 D HA -0.196 4.444 4.640 0.000 0.000 0.190 538 D C 2.295 178.569 176.300 -0.043 0.000 0.997 538 D CA 1.887 55.852 54.000 -0.057 0.000 0.833 538 D CB -0.584 40.139 40.800 -0.129 0.000 0.961 538 D HN 0.410 nan 8.370 nan 0.000 0.447 539 L N -0.021 121.142 121.223 -0.100 0.000 2.081 539 L HA -0.206 4.134 4.340 0.000 0.000 0.212 539 L C 2.386 179.240 176.870 -0.027 0.000 1.080 539 L CA 0.554 55.361 54.840 -0.054 0.000 0.754 539 L CB -0.314 41.703 42.059 -0.069 0.000 0.893 539 L HN 0.139 nan 8.230 nan 0.000 0.433 540 L N -0.874 120.328 121.223 -0.036 0.000 2.072 540 L HA -0.134 4.205 4.340 0.000 0.000 0.205 540 L C 2.276 179.153 176.870 0.012 0.000 1.079 540 L CA 1.589 56.417 54.840 -0.020 0.000 0.752 540 L CB -0.656 41.377 42.059 -0.043 0.000 0.906 540 L HN 0.096 nan 8.230 nan 0.000 0.436 541 L N -0.278 120.963 121.223 0.030 0.000 2.027 541 L HA -0.145 4.195 4.340 0.000 0.000 0.206 541 L C 2.530 179.444 176.870 0.073 0.000 1.074 541 L CA 1.427 56.309 54.840 0.070 0.000 0.745 541 L CB -1.112 41.015 42.059 0.113 0.000 0.898 541 L HN 0.340 nan 8.230 nan 0.000 0.433 542 E N -1.073 119.165 120.200 0.065 0.000 2.147 542 E HA -0.318 4.032 4.350 0.000 0.000 0.199 542 E C 2.202 178.833 176.600 0.050 0.000 1.005 542 E CA 1.508 57.945 56.400 0.061 0.000 0.810 542 E CB -0.239 29.487 29.700 0.044 0.000 0.736 542 E HN 0.467 nan 8.360 nan 0.000 0.460 543 M N 0.413 120.035 119.600 0.036 0.000 2.193 543 M HA -0.101 4.379 4.480 0.000 0.000 0.265 543 M C 2.313 178.635 176.300 0.038 0.000 1.071 543 M CA 0.661 55.978 55.300 0.029 0.000 1.140 543 M CB -0.027 32.582 32.600 0.016 0.000 1.369 543 M HN 0.130 nan 8.290 nan 0.000 0.423 544 L N 0.813 122.064 121.223 0.046 0.000 2.263 544 L HA -0.126 4.214 4.340 0.000 0.000 0.216 544 L C 0.800 177.709 176.870 0.064 0.000 1.111 544 L CA 1.600 56.474 54.840 0.057 0.000 0.773 544 L CB -0.723 41.379 42.059 0.073 0.000 0.906 544 L HN 0.171 nan 8.230 nan 0.000 0.439 545 D N 0.000 120.442 120.400 0.070 0.000 6.856 545 D HA 0.000 4.640 4.640 0.000 0.000 0.175 545 D CA 0.000 54.049 54.000 0.081 0.000 0.868 545 D CB 0.000 40.866 40.800 0.110 0.000 0.688 545 D HN 0.000 nan 8.370 nan 0.000 0.683