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 1xpc_1_A DATA FIRST_RESID 307 DATA SEQUENCE ALSLTADQMV SALLDAEPPI LYSEYDPTRP FSEASMMGLL TNLADRELVH DATA SEQUENCE MINWAKRVPG FVDLTLHDQV HLLECAWLEI LMIGLVWRSM EHPGKLLFAP DATA SEQUENCE NLLLDRNQGK CVEGMVEIFD MLLATSSRFR MMNLQGEEFV CLKSIILLNS DATA SEQUENCE GVYTFLSSTL KSLEEKDHIH RVLDKITDTL IHLMAKAGLT LQQQHQRLAQ DATA SEQUENCE LLLILSHIRH MSNKGMEHLY SMKCKNVVPL YDLLLEMLDA HRLHA 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 307 A HA 0.000 nan 4.320 nan 0.000 0.244 307 A C 0.000 177.580 177.584 -0.006 0.000 1.274 307 A CA 0.000 52.038 52.037 0.002 0.000 0.836 307 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 308 L N -0.464 120.767 121.223 0.012 0.000 2.769 308 L HA 0.498 4.840 4.340 0.003 0.000 0.240 308 L C 1.388 178.263 176.870 0.008 0.000 1.163 308 L CA 1.227 56.073 54.840 0.011 0.000 0.962 308 L CB 0.712 42.791 42.059 0.032 0.000 1.258 308 L HN 0.278 nan 8.230 nan 0.000 0.513 309 S N -1.135 114.566 115.700 0.003 0.000 2.700 309 S HA 0.290 4.762 4.470 0.003 0.000 0.272 309 S C 0.165 174.758 174.600 -0.011 0.000 1.052 309 S CA -0.299 57.899 58.200 -0.003 0.000 1.317 309 S CB 0.171 63.372 63.200 0.002 0.000 1.212 309 S HN 0.086 nan 8.310 nan 0.000 0.675 310 L N 3.004 124.219 121.223 -0.013 0.000 2.453 310 L HA 0.335 4.677 4.340 0.003 0.000 0.272 310 L C 0.972 177.820 176.870 -0.037 0.000 1.182 310 L CA 0.982 55.808 54.840 -0.022 0.000 0.858 310 L CB 0.852 42.899 42.059 -0.020 0.000 1.120 310 L HN 0.174 nan 8.230 nan 0.000 0.474 311 T N 2.552 117.076 114.554 -0.050 0.000 2.726 311 T HA 0.330 4.682 4.350 0.003 0.000 0.294 311 T C 1.329 175.963 174.700 -0.109 0.000 1.013 311 T CA 0.109 62.160 62.100 -0.082 0.000 0.996 311 T CB 0.963 69.774 68.868 -0.095 0.000 1.016 311 T HN 0.747 nan 8.240 nan 0.000 0.529 312 A N 1.092 123.800 122.820 -0.186 0.000 1.969 312 A HA -0.029 4.294 4.320 0.003 0.000 0.218 312 A C 2.131 179.609 177.584 -0.177 0.000 1.169 312 A CA 1.694 53.606 52.037 -0.208 0.000 0.635 312 A CB -0.690 18.090 19.000 -0.366 0.000 0.810 312 A HN 0.942 nan 8.150 nan 0.000 0.445 313 D N -0.875 119.400 120.400 -0.208 0.000 2.224 313 D HA -0.107 4.535 4.640 0.003 0.000 0.205 313 D C 2.043 178.315 176.300 -0.046 0.000 0.965 313 D CA 1.065 55.008 54.000 -0.093 0.000 0.852 313 D CB -0.010 40.749 40.800 -0.069 0.000 0.947 313 D HN 0.603 nan 8.370 nan 0.000 0.494 314 Q N -0.213 119.556 119.800 -0.052 0.000 2.172 314 Q HA -0.091 4.251 4.340 0.003 0.000 0.200 314 Q C 1.988 177.971 176.000 -0.028 0.000 0.964 314 Q CA 0.700 56.484 55.803 -0.032 0.000 0.855 314 Q CB 0.048 28.767 28.738 -0.032 0.000 0.918 314 Q HN 0.118 nan 8.270 nan 0.000 0.444 315 M N -0.201 119.376 119.600 -0.038 0.000 2.132 315 M HA -0.111 4.371 4.480 0.003 0.000 0.263 315 M C 1.755 178.041 176.300 -0.024 0.000 1.065 315 M CA 1.415 56.695 55.300 -0.033 0.000 1.122 315 M CB -0.086 32.491 32.600 -0.037 0.000 1.365 315 M HN -0.014 nan 8.290 nan 0.000 0.411 316 V N -0.881 119.024 119.914 -0.016 0.000 2.379 316 V HA -0.169 3.953 4.120 0.003 0.000 0.245 316 V C 2.465 178.561 176.094 0.005 0.000 1.044 316 V CA 1.907 64.206 62.300 -0.002 0.000 1.036 316 V CB -0.787 31.048 31.823 0.019 0.000 0.664 316 V HN 0.672 nan 8.190 nan 0.000 0.453 317 S N -0.176 115.527 115.700 0.005 0.000 2.406 317 S HA -0.078 4.394 4.470 0.003 0.000 0.228 317 S C 2.116 176.722 174.600 0.010 0.000 1.020 317 S CA 1.318 59.525 58.200 0.012 0.000 0.965 317 S CB -0.199 63.009 63.200 0.012 0.000 0.798 317 S HN 0.570 nan 8.310 nan 0.000 0.488 318 A N 1.722 124.541 122.820 -0.001 0.000 1.902 318 A HA 0.046 4.368 4.320 0.003 0.000 0.217 318 A C 2.195 179.778 177.584 -0.001 0.000 1.181 318 A CA 1.426 53.460 52.037 -0.006 0.000 0.623 318 A CB -0.814 18.173 19.000 -0.022 0.000 0.818 318 A HN 0.577 nan 8.150 nan 0.000 0.443 319 L N -0.700 120.521 121.223 -0.003 0.000 2.093 319 L HA -0.151 4.191 4.340 0.003 0.000 0.208 319 L C 2.503 179.409 176.870 0.059 0.000 1.085 319 L CA 0.948 55.798 54.840 0.018 0.000 0.755 319 L CB -0.517 41.539 42.059 -0.006 0.000 0.904 319 L HN 0.384 nan 8.230 nan 0.000 0.435 320 L N -0.648 120.600 121.223 0.041 0.000 2.141 320 L HA -0.189 4.153 4.340 0.003 0.000 0.209 320 L C 2.027 178.939 176.870 0.070 0.000 1.094 320 L CA 0.860 55.733 54.840 0.055 0.000 0.763 320 L CB -0.559 41.525 42.059 0.043 0.000 0.908 320 L HN 0.248 nan 8.230 nan 0.000 0.437 321 D N 0.347 120.783 120.400 0.059 0.000 2.224 321 D HA -0.083 4.559 4.640 0.003 0.000 0.205 321 D C 2.073 178.424 176.300 0.085 0.000 0.965 321 D CA 1.250 55.286 54.000 0.060 0.000 0.852 321 D CB 0.155 40.980 40.800 0.040 0.000 0.947 321 D HN 0.284 nan 8.370 nan 0.000 0.494 322 A N 0.512 123.398 122.820 0.109 0.000 2.218 322 A HA -0.027 4.295 4.320 0.003 0.000 0.209 322 A C 0.947 178.722 177.584 0.319 0.000 1.168 322 A CA 0.080 52.218 52.037 0.168 0.000 0.804 322 A CB 0.040 19.089 19.000 0.082 0.000 0.834 322 A HN -0.073 nan 8.150 nan 0.000 0.482 323 E N 1.725 122.068 120.200 0.238 0.000 2.502 323 E HA 0.098 4.451 4.350 0.003 0.000 0.261 323 E C -2.073 174.604 176.600 0.130 0.000 0.974 323 E CA -0.972 55.531 56.400 0.172 0.000 0.936 323 E CB 0.377 30.145 29.700 0.114 0.000 0.926 323 E HN 0.380 nan 8.360 nan 0.000 0.459 324 P HA 0.276 nan 4.420 nan 0.000 0.276 324 P C -2.416 174.871 177.300 -0.020 0.000 1.261 324 P CA -1.186 61.934 63.100 0.035 0.000 0.800 324 P CB -0.222 31.468 31.700 -0.017 0.000 1.066 325 P HA 0.356 nan 4.420 nan 0.000 0.276 325 P C -0.435 176.798 177.300 -0.112 0.000 1.252 325 P CA -0.356 62.684 63.100 -0.100 0.000 0.802 325 P CB 0.461 32.069 31.700 -0.153 0.000 1.035 326 I N 1.099 121.633 120.570 -0.060 0.000 2.337 326 I HA 0.147 4.319 4.170 0.003 0.000 0.291 326 I C 0.630 176.705 176.117 -0.070 0.000 1.046 326 I CA -0.086 61.169 61.300 -0.075 0.000 1.324 326 I CB -0.021 37.930 38.000 -0.081 0.000 1.409 326 I HN 0.070 nan 8.210 nan 0.000 0.494 327 L N 6.114 127.293 121.223 -0.074 0.000 2.399 327 L HA 0.428 4.770 4.340 0.003 0.000 0.265 327 L C -0.621 176.227 176.870 -0.036 0.000 1.089 327 L CA -0.801 54.045 54.840 0.010 0.000 0.802 327 L CB 0.633 42.709 42.059 0.028 0.000 1.180 327 L HN 0.368 nan 8.230 nan 0.000 0.454 328 Y N -0.100 120.214 120.300 0.022 0.000 2.419 328 Y HA 0.201 4.752 4.550 0.003 0.000 0.328 328 Y C 0.735 176.675 175.900 0.067 0.000 1.162 328 Y CA 0.031 58.152 58.100 0.034 0.000 1.174 328 Y CB 1.895 40.355 38.460 -0.000 0.000 1.228 328 Y HN 0.484 nan 8.280 nan 0.000 0.473 329 S N 1.078 116.919 115.700 0.235 0.000 2.572 329 S HA 0.082 4.554 4.470 0.003 0.000 0.279 329 S C -0.296 174.431 174.600 0.212 0.000 1.341 329 S CA -0.464 57.895 58.200 0.266 0.000 1.043 329 S CB 0.162 63.610 63.200 0.414 0.000 0.887 329 S HN 0.677 nan 8.310 nan 0.000 0.516 330 E N 3.262 123.581 120.200 0.200 0.000 2.167 330 E HA 0.322 4.675 4.350 0.003 0.000 0.247 330 E C -1.375 175.344 176.600 0.199 0.000 0.961 330 E CA -0.400 56.069 56.400 0.115 0.000 0.797 330 E CB 0.455 30.211 29.700 0.094 0.000 1.182 330 E HN 0.634 nan 8.360 nan 0.000 0.437 331 Y N -0.783 119.572 120.300 0.091 0.000 2.581 331 Y HA 0.472 5.024 4.550 0.003 0.000 0.345 331 Y C -0.610 175.337 175.900 0.077 0.000 1.036 331 Y CA -1.669 56.484 58.100 0.089 0.000 1.042 331 Y CB 0.972 39.512 38.460 0.133 0.000 1.289 331 Y HN -0.021 nan 8.280 nan 0.000 0.471 332 D N 3.940 124.405 120.400 0.108 0.000 2.325 332 D HA 0.210 4.853 4.640 0.003 0.000 0.251 332 D C -1.748 174.607 176.300 0.093 0.000 1.196 332 D CA -2.407 51.600 54.000 0.013 0.000 0.866 332 D CB 1.583 42.413 40.800 0.049 0.000 1.101 332 D HN 0.497 nan 8.370 nan 0.000 0.476 333 P HA -0.035 nan 4.420 nan 0.000 0.245 333 P C 0.868 178.215 177.300 0.079 0.000 1.212 333 P CA 0.514 63.646 63.100 0.053 0.000 0.774 333 P CB 0.046 31.688 31.700 -0.096 0.000 0.999 334 T N -4.217 110.369 114.554 0.054 0.000 3.107 334 T HA 0.244 4.596 4.350 0.003 0.000 0.249 334 T C 1.032 175.778 174.700 0.076 0.000 1.096 334 T CA -0.080 62.051 62.100 0.051 0.000 1.012 334 T CB -0.532 68.351 68.868 0.025 0.000 0.977 334 T HN 0.070 nan 8.240 nan 0.000 0.527 335 R N 1.748 122.319 120.500 0.118 0.000 2.758 335 R HA 0.826 5.168 4.340 0.003 0.000 0.265 335 R C -2.740 173.651 176.300 0.153 0.000 1.016 335 R CA -2.084 54.088 56.100 0.120 0.000 1.040 335 R CB -1.051 29.321 30.300 0.120 0.000 1.152 335 R HN 0.363 nan 8.270 nan 0.000 0.503 336 P HA 0.232 nan 4.420 nan 0.000 0.274 336 P C -0.202 177.220 177.300 0.204 0.000 1.260 336 P CA -0.320 62.862 63.100 0.137 0.000 0.793 336 P CB 0.360 32.112 31.700 0.087 0.000 1.048 337 F N 0.045 119.987 119.950 -0.013 0.000 2.678 337 F HA -0.009 4.520 4.527 0.003 0.000 0.291 337 F C 2.138 177.906 175.800 -0.053 0.000 1.123 337 F CA 0.593 58.558 58.000 -0.059 0.000 1.395 337 F CB -0.491 38.463 39.000 -0.076 0.000 1.121 337 F HN 0.144 nan 8.300 nan 0.000 0.592 338 S N -0.790 114.905 115.700 -0.008 0.000 2.469 338 S HA -0.197 4.275 4.470 0.003 0.000 0.238 338 S C 1.712 176.233 174.600 -0.130 0.000 0.998 338 S CA 1.187 59.337 58.200 -0.082 0.000 0.957 338 S CB -0.377 62.813 63.200 -0.016 0.000 0.764 338 S HN 0.524 nan 8.310 nan 0.000 0.514 339 E N 0.720 120.852 120.200 -0.114 0.000 2.472 339 E HA 0.345 4.697 4.350 0.003 0.000 0.196 339 E C 0.326 176.847 176.600 -0.132 0.000 1.033 339 E CA -0.142 56.204 56.400 -0.090 0.000 0.886 339 E CB 0.308 29.991 29.700 -0.028 0.000 0.944 339 E HN 0.540 nan 8.360 nan 0.000 0.492 340 A N 0.807 123.472 122.820 -0.258 0.000 2.301 340 A HA 0.323 4.645 4.320 0.003 0.000 0.312 340 A C -0.106 177.300 177.584 -0.297 0.000 1.182 340 A CA -0.396 51.483 52.037 -0.263 0.000 0.826 340 A CB 1.295 20.094 19.000 -0.335 0.000 1.134 340 A HN 0.092 nan 8.150 nan 0.000 0.501 341 S N 3.128 118.723 115.700 -0.175 0.000 2.430 341 S HA 0.157 4.629 4.470 0.003 0.000 0.282 341 S C 1.110 175.609 174.600 -0.168 0.000 1.186 341 S CA -0.167 57.941 58.200 -0.152 0.000 1.060 341 S CB -0.268 62.880 63.200 -0.088 0.000 0.966 341 S HN 0.716 nan 8.310 nan 0.000 0.501 342 M N 5.403 124.880 119.600 -0.205 0.000 2.080 342 M HA -0.084 4.398 4.480 0.003 0.000 0.260 342 M C 1.911 178.146 176.300 -0.110 0.000 1.068 342 M CA 1.862 57.055 55.300 -0.178 0.000 1.109 342 M CB -0.233 32.268 32.600 -0.165 0.000 1.342 342 M HN 0.814 nan 8.290 nan 0.000 0.405 343 M N 0.180 119.731 119.600 -0.081 0.000 2.279 343 M HA 0.006 4.488 4.480 0.003 0.000 0.264 343 M C 1.819 178.103 176.300 -0.027 0.000 1.062 343 M CA 1.859 57.135 55.300 -0.040 0.000 1.099 343 M CB -1.007 31.579 32.600 -0.023 0.000 1.394 343 M HN 0.341 nan 8.290 nan 0.000 0.426 344 G N -0.122 108.657 108.800 -0.035 0.000 2.402 344 G HA2 -0.138 3.824 3.960 0.003 0.000 0.216 344 G HA3 -0.138 3.824 3.960 0.003 0.000 0.216 344 G C 1.526 176.428 174.900 0.004 0.000 1.162 344 G CA 0.805 45.897 45.100 -0.013 0.000 0.777 344 G HN 0.474 nan 8.290 nan 0.000 0.539 345 L N -0.031 121.186 121.223 -0.010 0.000 1.989 345 L HA -0.076 4.266 4.340 0.003 0.000 0.211 345 L C 2.977 179.857 176.870 0.015 0.000 1.071 345 L CA 0.906 55.759 54.840 0.022 0.000 0.749 345 L CB -0.427 41.634 42.059 0.003 0.000 0.890 345 L HN 0.211 nan 8.230 nan 0.000 0.431 346 L N -1.106 120.093 121.223 -0.040 0.000 2.046 346 L HA -0.197 4.145 4.340 0.003 0.000 0.208 346 L C 2.590 179.484 176.870 0.041 0.000 1.077 346 L CA 1.535 56.346 54.840 -0.049 0.000 0.747 346 L CB -0.957 41.028 42.059 -0.124 0.000 0.896 346 L HN 0.269 nan 8.230 nan 0.000 0.432 347 T N -0.570 114.010 114.554 0.043 0.000 2.821 347 T HA -0.120 4.232 4.350 0.003 0.000 0.267 347 T C 1.765 176.504 174.700 0.065 0.000 1.046 347 T CA 1.156 63.296 62.100 0.067 0.000 1.139 347 T CB -0.226 68.672 68.868 0.050 0.000 0.871 347 T HN 0.304 nan 8.240 nan 0.000 0.454 348 N N 1.161 119.896 118.700 0.057 0.000 2.120 348 N HA -0.045 4.697 4.740 0.003 0.000 0.188 348 N C 1.846 177.406 175.510 0.083 0.000 1.024 348 N CA 0.772 53.860 53.050 0.064 0.000 0.852 348 N CB -0.466 38.060 38.487 0.065 0.000 1.003 348 N HN 0.207 nan 8.380 nan 0.000 0.424 349 L N 1.556 122.838 121.223 0.097 0.000 1.989 349 L HA -0.123 4.219 4.340 0.003 0.000 0.211 349 L C 2.239 179.184 176.870 0.124 0.000 1.071 349 L CA 1.822 56.731 54.840 0.116 0.000 0.749 349 L CB -1.028 41.108 42.059 0.128 0.000 0.890 349 L HN 0.120 nan 8.230 nan 0.000 0.431 350 A N -0.961 121.940 122.820 0.134 0.000 1.908 350 A HA -0.237 4.085 4.320 0.003 0.000 0.218 350 A C 2.009 179.658 177.584 0.109 0.000 1.181 350 A CA 1.929 54.061 52.037 0.158 0.000 0.627 350 A CB -0.910 18.214 19.000 0.207 0.000 0.818 350 A HN 0.564 nan 8.150 nan 0.000 0.445 351 D N -0.672 119.768 120.400 0.067 0.000 2.144 351 D HA -0.123 4.519 4.640 0.003 0.000 0.199 351 D C 2.150 178.476 176.300 0.043 0.000 0.984 351 D CA 1.061 55.073 54.000 0.020 0.000 0.834 351 D CB -0.315 40.492 40.800 0.011 0.000 0.955 351 D HN 0.424 nan 8.370 nan 0.000 0.465 352 R N 0.438 120.988 120.500 0.083 0.000 2.092 352 R HA -0.037 4.305 4.340 0.003 0.000 0.231 352 R C 2.092 178.508 176.300 0.194 0.000 1.119 352 R CA 0.759 56.933 56.100 0.123 0.000 0.970 352 R CB 0.033 30.415 30.300 0.138 0.000 0.864 352 R HN 0.292 nan 8.270 nan 0.000 0.440 353 E N 0.393 120.695 120.200 0.170 0.000 2.150 353 E HA -0.183 4.170 4.350 0.003 0.000 0.193 353 E C 1.864 178.566 176.600 0.169 0.000 0.985 353 E CA 0.612 57.124 56.400 0.187 0.000 0.814 353 E CB 0.010 29.791 29.700 0.135 0.000 0.752 353 E HN 0.101 nan 8.360 nan 0.000 0.466 354 L N 0.662 121.951 121.223 0.110 0.000 2.083 354 L HA -0.178 4.164 4.340 0.003 0.000 0.209 354 L C 2.134 179.033 176.870 0.048 0.000 1.083 354 L CA 1.306 56.184 54.840 0.064 0.000 0.752 354 L CB -0.211 41.826 42.059 -0.036 0.000 0.899 354 L HN -0.065 nan 8.230 nan 0.000 0.433 355 V N -0.632 119.289 119.914 0.013 0.000 2.295 355 V HA -0.313 3.809 4.120 0.003 0.000 0.246 355 V C 2.526 178.572 176.094 -0.079 0.000 1.049 355 V CA 2.003 64.259 62.300 -0.073 0.000 1.024 355 V CB -1.107 30.619 31.823 -0.162 0.000 0.648 355 V HN 0.551 nan 8.190 nan 0.000 0.447 356 H N -0.912 118.194 119.070 0.061 0.000 2.423 356 H HA -0.073 4.485 4.556 0.003 0.000 0.297 356 H C 2.236 177.636 175.328 0.120 0.000 1.075 356 H CA 1.832 57.928 56.048 0.081 0.000 1.342 356 H CB -0.107 29.695 29.762 0.066 0.000 1.395 356 H HN 0.391 nan 8.280 nan 0.000 0.530 357 M N 0.493 120.221 119.600 0.214 0.000 2.159 357 M HA -0.144 4.338 4.480 0.003 0.000 0.263 357 M C 1.860 178.333 176.300 0.288 0.000 1.063 357 M CA 1.263 56.707 55.300 0.241 0.000 1.110 357 M CB 0.053 32.756 32.600 0.172 0.000 1.374 357 M HN 0.091 nan 8.290 nan 0.000 0.411 358 I N 0.992 121.653 120.570 0.153 0.000 2.226 358 I HA -0.299 3.873 4.170 0.003 0.000 0.245 358 I C 1.757 177.920 176.117 0.077 0.000 1.100 358 I CA 1.354 62.709 61.300 0.091 0.000 1.374 358 I CB -1.582 36.444 38.000 0.044 0.000 1.057 358 I HN 0.399 nan 8.210 nan 0.000 0.413 359 N N 0.154 118.915 118.700 0.103 0.000 2.142 359 N HA -0.232 4.510 4.740 0.003 0.000 0.186 359 N C 1.564 177.144 175.510 0.115 0.000 1.023 359 N CA 1.163 54.270 53.050 0.095 0.000 0.852 359 N CB -0.681 37.872 38.487 0.111 0.000 0.998 359 N HN 0.511 nan 8.380 nan 0.000 0.424 360 W N 2.150 123.442 121.300 -0.013 0.000 2.333 360 W HA -0.086 4.579 4.660 0.007 0.000 0.316 360 W C 2.316 178.764 176.519 -0.118 0.000 1.215 360 W CA 2.353 59.672 57.345 -0.044 0.000 1.278 360 W CB -0.615 28.826 29.460 -0.033 0.000 1.154 360 W HN 0.070 nan 8.180 nan 0.000 0.486 361 A N 0.898 123.461 122.820 -0.428 0.000 1.948 361 A HA -0.258 4.064 4.320 0.003 0.000 0.220 361 A C 1.976 179.134 177.584 -0.709 0.000 1.177 361 A CA 2.156 53.574 52.037 -1.032 0.000 0.636 361 A CB -0.830 17.588 19.000 -0.970 0.000 0.815 361 A HN 0.442 nan 8.150 nan 0.000 0.449 362 K N -0.845 119.404 120.400 -0.252 0.000 2.283 362 K HA -0.068 4.254 4.320 0.003 0.000 0.202 362 K C 1.749 178.306 176.600 -0.071 0.000 1.048 362 K CA 1.074 57.358 56.287 -0.004 0.000 0.948 362 K CB -0.089 32.436 32.500 0.041 0.000 0.742 362 K HN 0.421 nan 8.250 nan 0.000 0.458 363 R N 0.579 120.961 120.500 -0.197 0.000 2.334 363 R HA 0.107 4.449 4.340 0.003 0.000 0.216 363 R C 0.032 176.182 176.300 -0.250 0.000 0.905 363 R CA -0.132 55.869 56.100 -0.165 0.000 1.064 363 R CB 0.535 30.768 30.300 -0.112 0.000 1.046 363 R HN -0.110 nan 8.270 nan 0.000 0.508 364 V N 4.053 123.707 119.914 -0.432 0.000 2.485 364 V HA 0.056 4.178 4.120 0.003 0.000 0.287 364 V C -2.054 173.955 176.094 -0.142 0.000 1.022 364 V CA -1.326 60.745 62.300 -0.382 0.000 1.067 364 V CB 0.675 32.134 31.823 -0.607 0.000 0.967 364 V HN -0.005 nan 8.190 nan 0.000 0.479 365 P HA 0.143 nan 4.420 nan 0.000 0.261 365 P C 1.010 178.324 177.300 0.024 0.000 1.183 365 P CA 1.621 64.708 63.100 -0.023 0.000 0.761 365 P CB 0.409 32.090 31.700 -0.031 0.000 0.785 366 G N 2.707 111.562 108.800 0.093 0.000 2.268 366 G HA2 -0.385 3.577 3.960 0.003 0.000 0.240 366 G HA3 -0.385 3.577 3.960 0.003 0.000 0.240 366 G C 0.912 175.971 174.900 0.265 0.000 1.010 366 G CA 0.198 45.432 45.100 0.224 0.000 0.618 366 G HN 0.485 nan 8.290 nan 0.000 0.516 367 F N 2.229 122.183 119.950 0.007 0.000 2.102 367 F HA 0.000 4.528 4.527 0.001 0.000 0.298 367 F C 2.684 178.480 175.800 -0.006 0.000 1.105 367 F CA 2.936 60.928 58.000 -0.014 0.000 1.239 367 F CB -0.177 38.756 39.000 -0.112 0.000 0.991 367 F HN 0.495 nan 8.300 nan 0.000 0.474 368 V N -2.940 117.011 119.914 0.062 0.000 3.573 368 V HA -0.031 4.091 4.120 0.003 0.000 0.270 368 V C 1.200 177.230 176.094 -0.106 0.000 1.221 368 V CA 1.386 63.658 62.300 -0.046 0.000 1.163 368 V CB -0.783 31.056 31.823 0.027 0.000 0.847 368 V HN 0.184 nan 8.190 nan 0.000 0.468 369 D N 0.740 121.077 120.400 -0.107 0.000 2.347 369 D HA 0.202 4.844 4.640 0.003 0.000 0.213 369 D C 0.934 177.087 176.300 -0.245 0.000 0.985 369 D CA 0.335 54.225 54.000 -0.183 0.000 0.879 369 D CB 0.254 40.899 40.800 -0.258 0.000 0.919 369 D HN 0.444 nan 8.370 nan 0.000 0.526 370 L N 1.170 122.247 121.223 -0.245 0.000 2.464 370 L HA 0.090 4.432 4.340 0.003 0.000 0.264 370 L C 1.368 178.115 176.870 -0.205 0.000 1.199 370 L CA -0.378 54.316 54.840 -0.244 0.000 0.818 370 L CB 0.554 42.420 42.059 -0.321 0.000 1.102 370 L HN -0.010 nan 8.230 nan 0.000 0.473 371 T N -1.041 113.424 114.554 -0.148 0.000 2.795 371 T HA 0.024 4.376 4.350 0.003 0.000 0.314 371 T C 0.899 175.554 174.700 -0.076 0.000 1.069 371 T CA -0.542 61.508 62.100 -0.083 0.000 1.071 371 T CB 0.768 69.622 68.868 -0.023 0.000 0.988 371 T HN 0.491 nan 8.240 nan 0.000 0.543 372 L N 0.721 121.928 121.223 -0.026 0.000 2.093 372 L HA 0.007 4.349 4.340 0.003 0.000 0.208 372 L C 2.533 179.418 176.870 0.025 0.000 1.085 372 L CA 2.237 57.063 54.840 -0.023 0.000 0.755 372 L CB -1.421 40.637 42.059 -0.003 0.000 0.904 372 L HN 1.015 nan 8.230 nan 0.000 0.435 373 H N -0.650 118.435 119.070 0.025 0.000 2.353 373 H HA -0.186 4.372 4.556 0.003 0.000 0.298 373 H C 1.736 177.174 175.328 0.184 0.000 1.103 373 H CA 2.376 58.498 56.048 0.124 0.000 1.293 373 H CB -0.199 29.648 29.762 0.141 0.000 1.372 373 H HN 0.405 nan 8.280 nan 0.000 0.501 374 D N -0.018 120.365 120.400 -0.027 0.000 2.149 374 D HA -0.115 4.527 4.640 0.003 0.000 0.201 374 D C 2.235 178.577 176.300 0.070 0.000 0.972 374 D CA 0.973 55.003 54.000 0.050 0.000 0.835 374 D CB -0.228 40.548 40.800 -0.039 0.000 0.966 374 D HN 0.604 nan 8.370 nan 0.000 0.476 375 Q N 0.202 119.931 119.800 -0.119 0.000 2.096 375 Q HA -0.107 4.235 4.340 0.003 0.000 0.204 375 Q C 2.348 178.416 176.000 0.113 0.000 0.982 375 Q CA 1.004 56.712 55.803 -0.158 0.000 0.850 375 Q CB -0.016 28.547 28.738 -0.291 0.000 0.901 375 Q HN 0.169 nan 8.270 nan 0.000 0.422 376 V N 0.260 120.174 119.914 0.000 0.000 2.295 376 V HA -0.295 3.827 4.120 0.003 0.000 0.246 376 V C 2.136 178.256 176.094 0.044 0.000 1.049 376 V CA 2.317 64.575 62.300 -0.070 0.000 1.024 376 V CB -0.759 30.820 31.823 -0.406 0.000 0.648 376 V HN 0.436 nan 8.190 nan 0.000 0.447 377 H N 0.070 119.136 119.070 -0.006 0.000 2.319 377 H HA -0.150 4.408 4.556 0.003 0.000 0.299 377 H C 2.067 177.420 175.328 0.042 0.000 1.092 377 H CA 2.056 58.125 56.048 0.035 0.000 1.302 377 H CB -0.239 29.492 29.762 -0.053 0.000 1.373 377 H HN 0.314 nan 8.280 nan 0.000 0.497 378 L N -0.373 120.906 121.223 0.094 0.000 2.017 378 L HA -0.180 4.162 4.340 0.003 0.000 0.208 378 L C 2.590 179.512 176.870 0.088 0.000 1.073 378 L CA 1.218 56.107 54.840 0.083 0.000 0.745 378 L CB -0.422 41.833 42.059 0.327 0.000 0.894 378 L HN 0.329 nan 8.230 nan 0.000 0.432 379 L N -0.427 120.905 121.223 0.182 0.000 2.141 379 L HA -0.211 4.131 4.340 0.003 0.000 0.209 379 L C 2.580 179.578 176.870 0.213 0.000 1.094 379 L CA 1.070 56.023 54.840 0.189 0.000 0.763 379 L CB -0.311 41.861 42.059 0.188 0.000 0.908 379 L HN 0.326 nan 8.230 nan 0.000 0.437 380 E N -0.658 119.624 120.200 0.137 0.000 2.150 380 E HA -0.233 4.119 4.350 0.003 0.000 0.193 380 E C 2.272 178.997 176.600 0.209 0.000 0.985 380 E CA 1.415 57.943 56.400 0.214 0.000 0.814 380 E CB 0.018 29.813 29.700 0.159 0.000 0.752 380 E HN 0.521 nan 8.360 nan 0.000 0.466 381 C N -0.190 119.094 119.300 -0.027 0.000 2.450 381 C HA 0.141 4.603 4.460 0.003 0.000 0.279 381 C C 2.468 177.407 174.990 -0.085 0.000 1.335 381 C CA 0.940 59.892 59.018 -0.109 0.000 1.749 381 C CB -0.394 27.178 27.740 -0.279 0.000 1.963 381 C HN 0.586 nan 8.230 nan 0.000 0.501 382 A N -0.015 122.799 122.820 -0.011 0.000 2.343 382 A HA 0.116 4.438 4.320 0.003 0.000 0.223 382 A C 1.835 179.394 177.584 -0.041 0.000 1.214 382 A CA 0.024 52.036 52.037 -0.041 0.000 0.900 382 A CB -0.586 18.427 19.000 0.023 0.000 0.942 382 A HN 0.825 nan 8.150 nan 0.000 0.507 383 W N -0.426 120.878 121.300 0.007 0.000 2.342 383 W HA -0.181 4.481 4.660 0.003 0.000 0.297 383 W C 1.121 177.647 176.519 0.012 0.000 1.213 383 W CA 1.272 58.628 57.345 0.019 0.000 1.251 383 W CB -0.938 28.540 29.460 0.030 0.000 1.136 383 W HN 0.289 nan 8.180 nan 0.000 0.526 384 L N 1.814 122.361 121.223 -1.125 0.000 2.131 384 L HA -0.042 4.300 4.340 0.003 0.000 0.206 384 L C 2.580 179.229 176.870 -0.368 0.000 1.087 384 L CA 1.977 56.265 54.840 -0.919 0.000 0.767 384 L CB -0.849 40.428 42.059 -1.303 0.000 0.917 384 L HN -0.058 nan 8.230 nan 0.000 0.441 385 E N -0.281 119.742 120.200 -0.295 0.000 2.085 385 E HA -0.258 4.094 4.350 0.003 0.000 0.194 385 E C 2.221 178.776 176.600 -0.074 0.000 0.994 385 E CA 1.839 58.154 56.400 -0.142 0.000 0.801 385 E CB -0.247 29.388 29.700 -0.109 0.000 0.743 385 E HN 0.558 nan 8.360 nan 0.000 0.453 386 I N 0.914 121.445 120.570 -0.065 0.000 2.202 386 I HA -0.274 3.898 4.170 0.003 0.000 0.242 386 I C 2.385 178.477 176.117 -0.042 0.000 1.091 386 I CA 0.897 62.159 61.300 -0.063 0.000 1.368 386 I CB -0.223 37.745 38.000 -0.055 0.000 1.058 386 I HN 0.106 nan 8.210 nan 0.000 0.410 387 L N -0.191 121.040 121.223 0.014 0.000 2.012 387 L HA -0.274 4.068 4.340 0.003 0.000 0.210 387 L C 2.680 179.570 176.870 0.033 0.000 1.073 387 L CA 1.686 56.558 54.840 0.053 0.000 0.748 387 L CB -0.462 41.675 42.059 0.132 0.000 0.891 387 L HN 0.298 nan 8.230 nan 0.000 0.431 388 M N -0.893 118.709 119.600 0.003 0.000 2.132 388 M HA -0.228 4.254 4.480 0.003 0.000 0.263 388 M C 2.367 178.698 176.300 0.052 0.000 1.065 388 M CA 1.690 56.991 55.300 0.002 0.000 1.122 388 M CB -0.268 32.314 32.600 -0.029 0.000 1.365 388 M HN 0.232 nan 8.290 nan 0.000 0.411 389 I N 0.187 120.816 120.570 0.099 0.000 2.361 389 I HA -0.183 3.989 4.170 0.003 0.000 0.251 389 I C 2.194 178.523 176.117 0.354 0.000 1.133 389 I CA 1.400 62.852 61.300 0.253 0.000 1.413 389 I CB -0.310 37.839 38.000 0.247 0.000 1.073 389 I HN 0.287 nan 8.210 nan 0.000 0.424 390 G N 0.878 109.825 108.800 0.245 0.000 2.418 390 G HA2 -0.285 3.677 3.960 0.003 0.000 0.217 390 G HA3 -0.285 3.677 3.960 0.003 0.000 0.217 390 G C 1.547 176.513 174.900 0.110 0.000 1.158 390 G CA 0.803 46.048 45.100 0.241 0.000 0.771 390 G HN 0.391 nan 8.290 nan 0.000 0.545 391 L N 1.585 122.823 121.223 0.025 0.000 2.046 391 L HA -0.053 4.289 4.340 0.003 0.000 0.208 391 L C 2.998 179.796 176.870 -0.121 0.000 1.077 391 L CA 2.238 57.008 54.840 -0.115 0.000 0.747 391 L CB -0.558 41.372 42.059 -0.214 0.000 0.896 391 L HN 0.204 nan 8.230 nan 0.000 0.432 392 V N -2.665 117.245 119.914 -0.006 0.000 2.515 392 V HA -0.249 3.873 4.120 0.003 0.000 0.250 392 V C 2.252 178.426 176.094 0.133 0.000 1.058 392 V CA 1.723 64.046 62.300 0.038 0.000 1.064 392 V CB -1.619 30.259 31.823 0.091 0.000 0.675 392 V HN 0.744 nan 8.190 nan 0.000 0.461 393 W N 3.483 124.748 121.300 -0.058 0.000 2.355 393 W HA -0.184 4.478 4.660 0.005 0.000 0.309 393 W C 2.633 178.985 176.519 -0.279 0.000 1.206 393 W CA 2.398 59.558 57.345 -0.307 0.000 1.284 393 W CB -0.123 28.769 29.460 -0.947 0.000 1.145 393 W HN 0.401 nan 8.180 nan 0.000 0.502 394 R N 0.274 120.568 120.500 -0.344 0.000 2.307 394 R HA 0.076 4.418 4.340 0.003 0.000 0.199 394 R C 1.634 177.779 176.300 -0.257 0.000 1.000 394 R CA 1.308 57.157 56.100 -0.419 0.000 1.023 394 R CB -0.646 29.516 30.300 -0.229 0.000 0.908 394 R HN -0.108 nan 8.270 nan 0.000 0.473 395 S N 1.013 116.586 115.700 -0.211 0.000 2.558 395 S HA 0.043 4.515 4.470 0.003 0.000 0.217 395 S C 1.526 176.061 174.600 -0.108 0.000 0.975 395 S CA 0.170 58.296 58.200 -0.125 0.000 0.912 395 S CB 0.086 63.169 63.200 -0.195 0.000 0.776 395 S HN 0.338 nan 8.310 nan 0.000 0.526 396 M N 1.980 121.452 119.600 -0.215 0.000 2.108 396 M HA -0.122 4.360 4.480 0.003 0.000 0.261 396 M C 1.197 177.344 176.300 -0.255 0.000 1.066 396 M CA 1.654 56.827 55.300 -0.213 0.000 1.107 396 M CB -0.134 32.275 32.600 -0.319 0.000 1.356 396 M HN 0.138 nan 8.290 nan 0.000 0.406 397 E N -0.845 119.118 120.200 -0.394 0.000 2.445 397 E HA -0.019 4.333 4.350 0.003 0.000 0.189 397 E C -0.449 175.740 176.600 -0.686 0.000 1.069 397 E CA 0.031 56.117 56.400 -0.523 0.000 0.871 397 E CB -0.001 29.331 29.700 -0.614 0.000 0.991 397 E HN 0.604 nan 8.360 nan 0.000 0.481 398 H N 0.315 119.292 119.070 -0.155 0.000 2.336 398 H HA 0.225 4.783 4.556 0.003 0.000 0.230 398 H C -2.519 172.746 175.328 -0.106 0.000 1.426 398 H CA -2.304 53.669 56.048 -0.125 0.000 1.359 398 H CB 0.219 29.899 29.762 -0.138 0.000 1.555 398 H HN 0.008 nan 8.280 nan 0.000 0.512 399 P HA -0.057 nan 4.420 nan 0.000 0.260 399 P C 1.233 178.524 177.300 -0.015 0.000 1.172 399 P CA 1.508 64.586 63.100 -0.036 0.000 0.760 399 P CB 0.477 32.151 31.700 -0.044 0.000 0.773 400 G N 1.886 110.673 108.800 -0.022 0.000 2.184 400 G HA2 -0.273 3.689 3.960 0.003 0.000 0.264 400 G HA3 -0.273 3.689 3.960 0.003 0.000 0.264 400 G C 0.005 174.901 174.900 -0.007 0.000 0.975 400 G CA 0.239 45.333 45.100 -0.009 0.000 0.642 400 G HN 0.562 nan 8.290 nan 0.000 0.536 401 K N -0.772 119.612 120.400 -0.026 0.000 2.443 401 K HA 0.774 5.096 4.320 0.003 0.000 0.251 401 K C -0.437 176.078 176.600 -0.141 0.000 0.972 401 K CA -0.917 55.340 56.287 -0.049 0.000 0.833 401 K CB 2.051 34.529 32.500 -0.036 0.000 1.317 401 K HN 0.074 nan 8.250 nan 0.000 0.441 402 L N 2.634 123.724 121.223 -0.222 0.000 2.287 402 L HA 0.357 4.699 4.340 0.003 0.000 0.287 402 L C -0.736 175.883 176.870 -0.417 0.000 1.022 402 L CA -0.965 53.599 54.840 -0.459 0.000 0.814 402 L CB 1.148 42.701 42.059 -0.843 0.000 1.217 402 L HN 0.335 nan 8.230 nan 0.000 0.420 403 L N 3.832 124.811 121.223 -0.406 0.000 2.399 403 L HA 0.229 4.571 4.340 0.003 0.000 0.257 403 L C 0.545 177.242 176.870 -0.289 0.000 1.236 403 L CA 0.491 55.141 54.840 -0.318 0.000 1.144 403 L CB -0.389 41.465 42.059 -0.342 0.000 1.379 403 L HN 0.409 nan 8.230 nan 0.000 0.414 404 F N 1.883 121.751 119.950 -0.137 0.000 2.134 404 F HA 0.041 4.570 4.527 0.003 0.000 0.299 404 F C 1.480 177.225 175.800 -0.093 0.000 1.097 404 F CA 1.174 59.121 58.000 -0.088 0.000 1.264 404 F CB -0.215 38.762 39.000 -0.038 0.000 1.001 404 F HN 0.525 nan 8.300 nan 0.000 0.479 405 A N -1.794 121.057 122.820 0.051 0.000 2.594 405 A HA 0.527 4.849 4.320 0.003 0.000 0.291 405 A C -2.091 175.369 177.584 -0.207 0.000 1.105 405 A CA -1.145 50.825 52.037 -0.112 0.000 0.694 405 A CB 0.467 19.431 19.000 -0.060 0.000 1.291 405 A HN -0.154 nan 8.150 nan 0.000 0.410 406 P HA -0.125 nan 4.420 nan 0.000 0.219 406 P C 0.589 177.818 177.300 -0.118 0.000 1.146 406 P CA 1.727 64.641 63.100 -0.311 0.000 0.808 406 P CB 0.096 31.514 31.700 -0.472 0.000 0.779 407 N N -0.955 117.726 118.700 -0.033 0.000 2.273 407 N HA 0.122 4.864 4.740 0.003 0.000 0.231 407 N C -0.334 175.295 175.510 0.198 0.000 1.134 407 N CA -0.110 53.030 53.050 0.150 0.000 0.856 407 N CB -0.124 38.530 38.487 0.278 0.000 1.068 407 N HN 0.068 nan 8.380 nan 0.000 0.510 408 L N 0.534 121.812 121.223 0.093 0.000 2.490 408 L HA 0.433 4.775 4.340 0.003 0.000 0.261 408 L C -1.916 175.009 176.870 0.093 0.000 1.232 408 L CA -0.575 54.331 54.840 0.110 0.000 0.892 408 L CB 1.185 43.356 42.059 0.186 0.000 1.085 408 L HN 0.059 nan 8.230 nan 0.000 0.491 409 L N 4.254 125.485 121.223 0.014 0.000 2.276 409 L HA 0.656 4.998 4.340 0.003 0.000 0.286 409 L C -1.420 175.471 176.870 0.036 0.000 1.024 409 L CA -0.053 54.773 54.840 -0.024 0.000 0.826 409 L CB 1.093 43.075 42.059 -0.130 0.000 1.211 409 L HN 0.420 nan 8.230 nan 0.000 0.422 410 L N 4.148 125.446 121.223 0.126 0.000 2.346 410 L HA 0.527 4.869 4.340 0.003 0.000 0.276 410 L C -0.520 176.454 176.870 0.173 0.000 1.006 410 L CA -1.017 53.950 54.840 0.210 0.000 0.817 410 L CB 1.879 44.191 42.059 0.421 0.000 1.272 410 L HN 0.608 nan 8.230 nan 0.000 0.421 411 D N 1.021 121.527 120.400 0.177 0.000 2.466 411 D HA 0.168 4.810 4.640 0.003 0.000 0.262 411 D C 1.011 177.485 176.300 0.289 0.000 1.177 411 D CA -0.759 53.341 54.000 0.166 0.000 1.035 411 D CB 0.676 41.534 40.800 0.097 0.000 1.105 411 D HN 0.536 nan 8.370 nan 0.000 0.551 412 R N -0.019 120.617 120.500 0.226 0.000 2.092 412 R HA -0.116 4.226 4.340 0.003 0.000 0.231 412 R C 0.964 177.330 176.300 0.110 0.000 1.119 412 R CA 0.913 57.162 56.100 0.248 0.000 0.970 412 R CB -0.614 29.780 30.300 0.157 0.000 0.864 412 R HN 0.250 nan 8.270 nan 0.000 0.440 413 N N 1.125 119.872 118.700 0.079 0.000 2.289 413 N HA -0.132 4.610 4.740 0.003 0.000 0.184 413 N C 1.440 176.962 175.510 0.020 0.000 1.016 413 N CA 1.305 54.374 53.050 0.031 0.000 0.872 413 N CB -0.066 38.440 38.487 0.031 0.000 0.973 413 N HN 0.475 nan 8.380 nan 0.000 0.433 414 Q N -1.101 118.744 119.800 0.076 0.000 2.364 414 Q HA 0.062 4.404 4.340 0.003 0.000 0.207 414 Q C 1.772 177.733 176.000 -0.065 0.000 0.970 414 Q CA 0.984 56.833 55.803 0.078 0.000 0.888 414 Q CB 0.031 28.886 28.738 0.193 0.000 0.951 414 Q HN 0.377 nan 8.270 nan 0.000 0.469 415 G N 0.736 109.376 108.800 -0.266 0.000 2.539 415 G HA2 -0.128 3.834 3.960 0.003 0.000 0.215 415 G HA3 -0.128 3.834 3.960 0.003 0.000 0.215 415 G C 1.188 175.794 174.900 -0.491 0.000 1.141 415 G CA -0.087 44.473 45.100 -0.900 0.000 0.806 415 G HN 0.133 nan 8.290 nan 0.000 0.533 416 K N -0.017 120.227 120.400 -0.260 0.000 2.281 416 K HA -0.093 4.229 4.320 0.003 0.000 0.203 416 K C 2.315 178.837 176.600 -0.131 0.000 1.046 416 K CA 0.722 56.913 56.287 -0.159 0.000 0.938 416 K CB -0.400 32.046 32.500 -0.090 0.000 0.737 416 K HN 0.290 nan 8.250 nan 0.000 0.458 417 C N 0.851 120.071 119.300 -0.135 0.000 2.397 417 C HA -0.109 4.353 4.460 0.003 0.000 0.282 417 C C 1.236 176.160 174.990 -0.110 0.000 1.252 417 C CA 0.434 59.384 59.018 -0.113 0.000 1.811 417 C CB -0.577 27.092 27.740 -0.118 0.000 2.027 417 C HN 0.088 nan 8.230 nan 0.000 0.503 418 V N 0.747 120.584 119.914 -0.128 0.000 2.487 418 V HA 0.240 4.362 4.120 0.003 0.000 0.298 418 V C 0.022 176.097 176.094 -0.032 0.000 1.028 418 V CA -0.687 61.573 62.300 -0.067 0.000 0.860 418 V CB 1.598 33.396 31.823 -0.041 0.000 0.991 418 V HN 0.303 nan 8.190 nan 0.000 0.427 419 E N 3.241 123.448 120.200 0.011 0.000 2.585 419 E HA 0.144 4.496 4.350 0.003 0.000 0.252 419 E C 1.251 177.936 176.600 0.142 0.000 0.981 419 E CA 1.193 57.616 56.400 0.038 0.000 0.943 419 E CB 0.374 30.094 29.700 0.033 0.000 0.923 419 E HN 1.161 nan 8.360 nan 0.000 0.486 420 G N 4.309 113.127 108.800 0.029 0.000 2.184 420 G HA2 -0.338 3.624 3.960 0.003 0.000 0.264 420 G HA3 -0.338 3.624 3.960 0.003 0.000 0.264 420 G C 0.660 175.310 174.900 -0.417 0.000 0.975 420 G CA 0.624 45.684 45.100 -0.067 0.000 0.642 420 G HN 0.629 nan 8.290 nan 0.000 0.536 421 M N -0.274 119.141 119.600 -0.309 0.000 2.394 421 M HA 0.312 4.794 4.480 0.003 0.000 0.266 421 M C 2.377 178.480 176.300 -0.328 0.000 1.098 421 M CA 1.494 56.551 55.300 -0.406 0.000 1.149 421 M CB 0.085 32.527 32.600 -0.263 0.000 1.369 421 M HN 0.210 nan 8.290 nan 0.000 0.450 422 V N 0.987 120.729 119.914 -0.286 0.000 2.568 422 V HA -0.267 3.855 4.120 0.003 0.000 0.253 422 V C 1.615 177.681 176.094 -0.046 0.000 1.072 422 V CA 2.127 64.319 62.300 -0.180 0.000 1.084 422 V CB -0.367 31.378 31.823 -0.130 0.000 0.676 422 V HN 0.509 nan 8.190 nan 0.000 0.469 423 E N 0.011 120.161 120.200 -0.083 0.000 2.077 423 E HA -0.160 4.192 4.350 0.003 0.000 0.193 423 E C 2.023 178.619 176.600 -0.007 0.000 0.989 423 E CA 1.576 57.950 56.400 -0.044 0.000 0.800 423 E CB -0.228 29.428 29.700 -0.073 0.000 0.746 423 E HN 0.531 nan 8.360 nan 0.000 0.452 424 I N -0.213 120.344 120.570 -0.022 0.000 2.286 424 I HA -0.182 3.990 4.170 0.003 0.000 0.245 424 I C 2.090 178.321 176.117 0.191 0.000 1.104 424 I CA 1.215 62.548 61.300 0.055 0.000 1.397 424 I CB -1.110 36.915 38.000 0.042 0.000 1.072 424 I HN 0.119 nan 8.210 nan 0.000 0.417 425 F N 1.755 121.699 119.950 -0.010 0.000 2.091 425 F HA -0.289 4.241 4.527 0.004 0.000 0.299 425 F C 2.420 178.216 175.800 -0.007 0.000 1.103 425 F CA 1.249 59.264 58.000 0.025 0.000 1.228 425 F CB -0.171 38.858 39.000 0.048 0.000 0.984 425 F HN 0.137 nan 8.300 nan 0.000 0.477 426 D N -0.083 120.424 120.400 0.178 0.000 2.144 426 D HA -0.172 4.470 4.640 0.003 0.000 0.199 426 D C 2.248 178.567 176.300 0.032 0.000 0.984 426 D CA 1.197 55.246 54.000 0.081 0.000 0.834 426 D CB -0.256 40.578 40.800 0.057 0.000 0.955 426 D HN 0.297 nan 8.370 nan 0.000 0.465 427 M N -0.233 119.390 119.600 0.037 0.000 2.132 427 M HA -0.088 4.394 4.480 0.003 0.000 0.263 427 M C 2.268 178.548 176.300 -0.033 0.000 1.065 427 M CA 0.934 56.242 55.300 0.014 0.000 1.122 427 M CB -0.195 32.429 32.600 0.040 0.000 1.365 427 M HN -0.002 nan 8.290 nan 0.000 0.411 428 L N 0.058 121.257 121.223 -0.040 0.000 2.046 428 L HA -0.209 4.133 4.340 0.003 0.000 0.208 428 L C 2.362 179.152 176.870 -0.133 0.000 1.077 428 L CA 1.108 55.884 54.840 -0.106 0.000 0.747 428 L CB -0.636 41.331 42.059 -0.154 0.000 0.896 428 L HN 0.299 nan 8.230 nan 0.000 0.432 429 L N -0.487 120.673 121.223 -0.105 0.000 2.046 429 L HA -0.208 4.135 4.340 0.003 0.000 0.208 429 L C 2.852 179.664 176.870 -0.097 0.000 1.077 429 L CA 1.201 55.982 54.840 -0.098 0.000 0.747 429 L CB -0.693 41.336 42.059 -0.050 0.000 0.896 429 L HN 0.253 nan 8.230 nan 0.000 0.432 430 A N -0.569 122.198 122.820 -0.089 0.000 1.933 430 A HA -0.183 4.140 4.320 0.003 0.000 0.218 430 A C 2.346 179.824 177.584 -0.178 0.000 1.175 430 A CA 2.210 54.183 52.037 -0.108 0.000 0.628 430 A CB -0.832 18.117 19.000 -0.085 0.000 0.814 430 A HN 0.405 nan 8.150 nan 0.000 0.444 431 T N -0.684 113.737 114.554 -0.221 0.000 2.777 431 T HA -0.122 4.230 4.350 0.003 0.000 0.266 431 T C 2.246 176.685 174.700 -0.436 0.000 1.040 431 T CA 1.602 63.469 62.100 -0.388 0.000 1.141 431 T CB -0.351 68.290 68.868 -0.379 0.000 0.868 431 T HN 0.479 nan 8.240 nan 0.000 0.444 432 S N 0.807 116.365 115.700 -0.237 0.000 2.368 432 S HA -0.146 4.326 4.470 0.003 0.000 0.225 432 S C 2.372 176.934 174.600 -0.062 0.000 1.030 432 S CA 1.703 59.841 58.200 -0.103 0.000 0.999 432 S CB -0.589 62.554 63.200 -0.095 0.000 0.844 432 S HN 0.508 nan 8.310 nan 0.000 0.459 433 S N 0.723 116.366 115.700 -0.096 0.000 2.383 433 S HA -0.118 4.354 4.470 0.003 0.000 0.227 433 S C 1.992 176.558 174.600 -0.057 0.000 1.026 433 S CA 1.557 59.717 58.200 -0.067 0.000 0.981 433 S CB -0.433 62.725 63.200 -0.070 0.000 0.818 433 S HN 0.548 nan 8.310 nan 0.000 0.472 434 R N 0.508 120.938 120.500 -0.118 0.000 2.075 434 R HA 0.101 4.443 4.340 0.003 0.000 0.232 434 R C 1.971 178.310 176.300 0.066 0.000 1.126 434 R CA 1.869 57.915 56.100 -0.090 0.000 0.963 434 R CB -1.169 29.006 30.300 -0.208 0.000 0.858 434 R HN 0.587 nan 8.270 nan 0.000 0.435 435 F N 0.294 120.232 119.950 -0.021 0.000 2.095 435 F HA -0.239 4.290 4.527 0.004 0.000 0.298 435 F C 2.678 178.477 175.800 -0.003 0.000 1.104 435 F CA 1.240 59.250 58.000 0.016 0.000 1.232 435 F CB -0.238 38.792 39.000 0.050 0.000 0.987 435 F HN 0.134 nan 8.300 nan 0.000 0.475 436 R N 0.866 121.461 120.500 0.158 0.000 2.096 436 R HA -0.235 4.107 4.340 0.003 0.000 0.235 436 R C 2.250 178.569 176.300 0.031 0.000 1.127 436 R CA 1.764 57.889 56.100 0.042 0.000 0.968 436 R CB -0.348 29.941 30.300 -0.018 0.000 0.861 436 R HN 0.372 nan 8.270 nan 0.000 0.440 437 M N -0.442 119.178 119.600 0.034 0.000 2.254 437 M HA -0.067 4.415 4.480 0.003 0.000 0.265 437 M C 1.612 177.931 176.300 0.032 0.000 1.066 437 M CA 1.576 56.886 55.300 0.016 0.000 1.123 437 M CB 0.105 32.705 32.600 -0.000 0.000 1.388 437 M HN 0.106 nan 8.290 nan 0.000 0.425 438 M N 0.433 120.075 119.600 0.069 0.000 2.619 438 M HA 0.014 4.496 4.480 0.003 0.000 0.251 438 M C 0.314 176.647 176.300 0.056 0.000 1.106 438 M CA 0.286 55.627 55.300 0.070 0.000 1.086 438 M CB -0.457 32.213 32.600 0.117 0.000 1.465 438 M HN 0.474 nan 8.290 nan 0.000 0.506 439 N N 1.676 120.407 118.700 0.052 0.000 2.738 439 N HA -0.163 4.579 4.740 0.003 0.000 0.249 439 N C -0.769 174.772 175.510 0.052 0.000 1.047 439 N CA 0.150 53.221 53.050 0.035 0.000 0.707 439 N CB -1.107 37.389 38.487 0.016 0.000 0.937 439 N HN 0.291 nan 8.380 nan 0.000 0.545 440 L N 0.435 121.702 121.223 0.073 0.000 2.485 440 L HA 0.187 4.529 4.340 0.003 0.000 0.275 440 L C 0.381 177.337 176.870 0.144 0.000 1.207 440 L CA 0.672 55.542 54.840 0.050 0.000 0.855 440 L CB 0.580 42.581 42.059 -0.097 0.000 1.114 440 L HN 0.174 nan 8.230 nan 0.000 0.485 441 Q N 3.220 123.067 119.800 0.079 0.000 2.226 441 Q HA 0.332 4.675 4.340 0.003 0.000 0.256 441 Q C 0.957 176.962 176.000 0.009 0.000 0.962 441 Q CA 0.237 56.103 55.803 0.105 0.000 0.887 441 Q CB 1.517 30.281 28.738 0.044 0.000 1.282 441 Q HN 0.897 nan 8.270 nan 0.000 0.449 442 G N 1.447 110.298 108.800 0.086 0.000 2.450 442 G HA2 -0.276 3.686 3.960 0.003 0.000 0.220 442 G HA3 -0.276 3.686 3.960 0.003 0.000 0.220 442 G C 0.940 175.760 174.900 -0.133 0.000 1.130 442 G CA 0.803 45.814 45.100 -0.149 0.000 0.760 442 G HN 0.520 nan 8.290 nan 0.000 0.557 443 E N 0.550 120.721 120.200 -0.049 0.000 2.107 443 E HA 0.004 4.356 4.350 0.003 0.000 0.191 443 E C 2.445 178.997 176.600 -0.079 0.000 0.982 443 E CA 1.024 57.398 56.400 -0.043 0.000 0.809 443 E CB -0.100 29.599 29.700 -0.003 0.000 0.756 443 E HN 0.603 nan 8.360 nan 0.000 0.459 444 E N -0.161 119.987 120.200 -0.087 0.000 2.072 444 E HA -0.153 4.199 4.350 0.003 0.000 0.190 444 E C 1.800 178.299 176.600 -0.168 0.000 0.982 444 E CA 0.751 57.092 56.400 -0.098 0.000 0.803 444 E CB -0.246 29.411 29.700 -0.073 0.000 0.755 444 E HN 0.216 nan 8.360 nan 0.000 0.453 445 F N 2.188 121.872 119.950 -0.444 0.000 2.091 445 F HA -0.263 4.266 4.527 0.004 0.000 0.299 445 F C 2.209 177.768 175.800 -0.400 0.000 1.103 445 F CA 1.780 59.423 58.000 -0.595 0.000 1.228 445 F CB -0.501 37.755 39.000 -1.241 0.000 0.984 445 F HN -0.072 nan 8.300 nan 0.000 0.477 446 V N -1.991 117.587 119.914 -0.561 0.000 2.667 446 V HA -0.211 3.911 4.120 0.003 0.000 0.252 446 V C 2.394 178.305 176.094 -0.305 0.000 1.065 446 V CA 1.541 63.527 62.300 -0.523 0.000 1.083 446 V CB -1.864 29.836 31.823 -0.205 0.000 0.692 446 V HN 0.528 nan 8.190 nan 0.000 0.468 447 C N 0.412 119.581 119.300 -0.218 0.000 2.432 447 C HA 0.008 4.470 4.460 0.003 0.000 0.277 447 C C 2.739 177.647 174.990 -0.137 0.000 1.249 447 C CA 1.265 60.206 59.018 -0.129 0.000 1.725 447 C CB -1.183 26.507 27.740 -0.082 0.000 2.028 447 C HN 0.603 nan 8.230 nan 0.000 0.477 448 L N 0.660 121.768 121.223 -0.192 0.000 2.083 448 L HA -0.163 4.179 4.340 0.003 0.000 0.209 448 L C 2.621 179.399 176.870 -0.154 0.000 1.083 448 L CA 1.552 56.311 54.840 -0.135 0.000 0.752 448 L CB -0.696 41.303 42.059 -0.100 0.000 0.899 448 L HN 0.379 nan 8.230 nan 0.000 0.433 449 K N -0.047 120.159 120.400 -0.324 0.000 2.057 449 K HA -0.141 4.181 4.320 0.003 0.000 0.207 449 K C 2.246 178.882 176.600 0.061 0.000 1.049 449 K CA 1.546 57.689 56.287 -0.239 0.000 0.931 449 K CB 0.060 32.220 32.500 -0.567 0.000 0.714 449 K HN 0.119 nan 8.250 nan 0.000 0.440 450 S N 0.924 116.672 115.700 0.079 0.000 2.382 450 S HA -0.090 4.382 4.470 0.003 0.000 0.228 450 S C 1.816 176.425 174.600 0.015 0.000 1.027 450 S CA 1.141 59.382 58.200 0.069 0.000 0.991 450 S CB -0.208 62.977 63.200 -0.024 0.000 0.823 450 S HN 0.267 nan 8.310 nan 0.000 0.469 451 I N 1.292 121.858 120.570 -0.006 0.000 2.226 451 I HA -0.195 3.977 4.170 0.003 0.000 0.245 451 I C 2.040 178.162 176.117 0.008 0.000 1.100 451 I CA 1.177 62.476 61.300 -0.002 0.000 1.374 451 I CB -0.393 37.603 38.000 -0.006 0.000 1.057 451 I HN 0.253 nan 8.210 nan 0.000 0.413 452 I N 0.186 120.763 120.570 0.012 0.000 2.163 452 I HA -0.331 3.841 4.170 0.003 0.000 0.243 452 I C 2.569 178.706 176.117 0.034 0.000 1.085 452 I CA 1.319 62.626 61.300 0.012 0.000 1.347 452 I CB -0.361 37.643 38.000 0.007 0.000 1.044 452 I HN 0.253 nan 8.210 nan 0.000 0.408 453 L N 0.730 122.002 121.223 0.082 0.000 2.013 453 L HA -0.223 4.119 4.340 0.003 0.000 0.212 453 L C 2.208 179.132 176.870 0.089 0.000 1.073 453 L CA 2.011 56.905 54.840 0.090 0.000 0.753 453 L CB -0.448 41.636 42.059 0.041 0.000 0.890 453 L HN 0.157 nan 8.230 nan 0.000 0.432 454 L N -1.025 120.238 121.223 0.067 0.000 2.270 454 L HA -0.037 4.305 4.340 0.003 0.000 0.210 454 L C 2.121 179.018 176.870 0.044 0.000 1.104 454 L CA 0.978 55.869 54.840 0.084 0.000 0.804 454 L CB -0.433 41.651 42.059 0.042 0.000 0.937 454 L HN 0.386 nan 8.230 nan 0.000 0.450 455 N N -0.642 118.060 118.700 0.004 0.000 2.336 455 N HA -0.096 4.646 4.740 0.003 0.000 0.177 455 N C 1.851 177.305 175.510 -0.094 0.000 1.018 455 N CA 0.974 53.995 53.050 -0.048 0.000 0.878 455 N CB 0.217 38.670 38.487 -0.057 0.000 0.997 455 N HN -0.037 nan 8.380 nan 0.000 0.433 456 S N -1.270 114.387 115.700 -0.071 0.000 2.402 456 S HA 0.020 4.492 4.470 0.003 0.000 0.229 456 S C 1.557 176.082 174.600 -0.127 0.000 1.021 456 S CA 1.162 59.297 58.200 -0.107 0.000 0.974 456 S CB -0.319 62.829 63.200 -0.086 0.000 0.800 456 S HN 0.576 nan 8.310 nan 0.000 0.484 457 G N -0.103 108.627 108.800 -0.117 0.000 3.277 457 G HA2 0.166 4.128 3.960 0.003 0.000 0.243 457 G HA3 0.166 4.128 3.960 0.003 0.000 0.243 457 G C 0.956 175.755 174.900 -0.168 0.000 1.107 457 G CA -0.111 44.880 45.100 -0.182 0.000 0.771 457 G HN 0.360 nan 8.290 nan 0.000 0.544 458 V N -0.152 119.753 119.914 -0.014 0.000 3.041 458 V HA 0.037 4.159 4.120 0.003 0.000 0.260 458 V C 1.572 177.935 176.094 0.449 0.000 1.105 458 V CA 0.926 63.368 62.300 0.238 0.000 1.125 458 V CB -0.438 31.544 31.823 0.264 0.000 0.730 458 V HN 0.443 nan 8.190 nan 0.000 0.479 459 Y N 0.595 120.939 120.300 0.075 0.000 2.466 459 Y HA 0.203 4.755 4.550 0.003 0.000 0.272 459 Y C 2.106 178.045 175.900 0.065 0.000 1.169 459 Y CA 0.586 58.748 58.100 0.104 0.000 1.285 459 Y CB -0.640 37.872 38.460 0.087 0.000 1.078 459 Y HN 0.510 nan 8.280 nan 0.000 0.523 460 T N -4.058 110.580 114.554 0.140 0.000 3.132 460 T HA 0.239 4.591 4.350 0.003 0.000 0.274 460 T C 0.044 174.713 174.700 -0.052 0.000 1.011 460 T CA -0.289 61.867 62.100 0.093 0.000 0.899 460 T CB -0.916 68.037 68.868 0.142 0.000 1.089 460 T HN -0.134 nan 8.240 nan 0.000 0.543 461 F N 2.458 122.393 119.950 -0.026 0.000 2.608 461 F HA 0.241 4.770 4.527 0.004 0.000 0.380 461 F C 1.797 177.574 175.800 -0.039 0.000 1.083 461 F CA -0.893 57.002 58.000 -0.175 0.000 1.266 461 F CB 0.294 39.231 39.000 -0.106 0.000 1.076 461 F HN -0.029 nan 8.300 nan 0.000 0.574 462 L N 0.811 122.117 121.223 0.139 0.000 1.932 462 L HA -0.167 4.175 4.340 0.003 0.000 0.217 462 L C 1.737 178.661 176.870 0.091 0.000 1.077 462 L CA 0.949 55.847 54.840 0.096 0.000 0.765 462 L CB -1.251 40.850 42.059 0.070 0.000 0.888 462 L HN 0.495 nan 8.230 nan 0.000 0.433 463 S N -0.909 114.838 115.700 0.079 0.000 2.775 463 S HA 0.057 4.529 4.470 0.003 0.000 0.250 463 S C 0.772 175.396 174.600 0.041 0.000 1.391 463 S CA 0.362 58.586 58.200 0.041 0.000 0.972 463 S CB 0.453 63.660 63.200 0.012 0.000 0.963 463 S HN 0.443 nan 8.310 nan 0.000 0.570 464 S N 0.009 115.716 115.700 0.012 0.000 2.814 464 S HA 0.092 4.565 4.470 0.003 0.000 0.193 464 S C -0.205 174.389 174.600 -0.010 0.000 0.786 464 S CA -0.337 57.865 58.200 0.004 0.000 0.913 464 S CB -0.073 63.134 63.200 0.012 0.000 1.543 464 S HN 0.913 nan 8.310 nan 0.000 0.552 465 T N 0.043 114.585 114.554 -0.020 0.000 2.734 465 T HA 0.325 4.677 4.350 0.003 0.000 0.314 465 T C 1.356 176.037 174.700 -0.031 0.000 1.057 465 T CA -0.414 61.670 62.100 -0.028 0.000 1.047 465 T CB 0.365 69.211 68.868 -0.038 0.000 0.991 465 T HN 0.052 nan 8.240 nan 0.000 0.540 466 L N 0.627 121.832 121.223 -0.030 0.000 2.046 466 L HA 0.033 4.375 4.340 0.003 0.000 0.208 466 L C 2.715 179.560 176.870 -0.041 0.000 1.077 466 L CA 1.911 56.733 54.840 -0.030 0.000 0.747 466 L CB -1.071 40.973 42.059 -0.026 0.000 0.896 466 L HN 0.899 nan 8.230 nan 0.000 0.432 467 K N -1.288 119.083 120.400 -0.050 0.000 2.044 467 K HA -0.226 4.096 4.320 0.003 0.000 0.210 467 K C 2.363 178.908 176.600 -0.091 0.000 1.049 467 K CA 1.743 57.990 56.287 -0.067 0.000 0.927 467 K CB -0.335 32.126 32.500 -0.065 0.000 0.713 467 K HN 0.419 nan 8.250 nan 0.000 0.443 468 S N 0.481 116.124 115.700 -0.094 0.000 2.368 468 S HA -0.094 4.378 4.470 0.003 0.000 0.225 468 S C 1.942 176.471 174.600 -0.118 0.000 1.030 468 S CA 1.091 59.206 58.200 -0.143 0.000 0.999 468 S CB -0.244 62.897 63.200 -0.099 0.000 0.844 468 S HN 0.338 nan 8.310 nan 0.000 0.459 469 L N 0.902 122.090 121.223 -0.058 0.000 2.056 469 L HA -0.049 4.293 4.340 0.003 0.000 0.207 469 L C 2.699 179.558 176.870 -0.019 0.000 1.078 469 L CA 1.522 56.347 54.840 -0.024 0.000 0.749 469 L CB -0.644 41.409 42.059 -0.010 0.000 0.901 469 L HN 0.346 nan 8.230 nan 0.000 0.433 470 E N -0.024 120.156 120.200 -0.033 0.000 2.085 470 E HA -0.218 4.134 4.350 0.003 0.000 0.194 470 E C 2.184 178.769 176.600 -0.024 0.000 0.994 470 E CA 1.149 57.535 56.400 -0.024 0.000 0.801 470 E CB -0.029 29.646 29.700 -0.041 0.000 0.743 470 E HN 0.443 nan 8.360 nan 0.000 0.453 471 E N 1.020 121.168 120.200 -0.086 0.000 2.051 471 E HA -0.191 4.161 4.350 0.003 0.000 0.192 471 E C 1.991 178.556 176.600 -0.059 0.000 0.991 471 E CA 1.006 57.339 56.400 -0.112 0.000 0.799 471 E CB -0.123 29.410 29.700 -0.279 0.000 0.748 471 E HN 0.269 nan 8.360 nan 0.000 0.449 472 K N 0.732 121.086 120.400 -0.076 0.000 2.057 472 K HA -0.178 4.144 4.320 0.003 0.000 0.207 472 K C 1.988 178.650 176.600 0.102 0.000 1.049 472 K CA 1.450 57.749 56.287 0.021 0.000 0.931 472 K CB -0.202 32.365 32.500 0.112 0.000 0.714 472 K HN 0.037 nan 8.250 nan 0.000 0.440 473 D N 0.628 121.094 120.400 0.110 0.000 2.092 473 D HA -0.222 4.420 4.640 0.003 0.000 0.193 473 D C 1.951 178.329 176.300 0.130 0.000 0.994 473 D CA 1.277 55.360 54.000 0.138 0.000 0.828 473 D CB -0.118 40.737 40.800 0.092 0.000 0.963 473 D HN 0.270 nan 8.370 nan 0.000 0.450 474 H N 0.207 119.283 119.070 0.011 0.000 2.319 474 H HA -0.134 4.424 4.556 0.003 0.000 0.297 474 H C 2.341 177.669 175.328 0.000 0.000 1.097 474 H CA 1.676 57.723 56.048 -0.002 0.000 1.285 474 H CB -0.252 29.489 29.762 -0.035 0.000 1.368 474 H HN 0.245 nan 8.280 nan 0.000 0.495 475 I N 0.076 120.592 120.570 -0.090 0.000 2.226 475 I HA -0.292 3.880 4.170 0.003 0.000 0.245 475 I C 2.339 178.351 176.117 -0.175 0.000 1.100 475 I CA 1.518 62.706 61.300 -0.186 0.000 1.374 475 I CB -0.472 37.458 38.000 -0.117 0.000 1.057 475 I HN 0.355 nan 8.210 nan 0.000 0.413 476 H N -0.067 119.008 119.070 0.009 0.000 2.423 476 H HA -0.055 4.504 4.556 0.004 0.000 0.297 476 H C 2.442 177.759 175.328 -0.019 0.000 1.075 476 H CA 0.929 56.991 56.048 0.023 0.000 1.342 476 H CB 0.103 29.899 29.762 0.057 0.000 1.395 476 H HN 0.147 nan 8.280 nan 0.000 0.530 477 R N 0.031 120.562 120.500 0.053 0.000 2.081 477 R HA -0.115 4.227 4.340 0.003 0.000 0.235 477 R C 2.159 178.419 176.300 -0.067 0.000 1.131 477 R CA 1.404 57.499 56.100 -0.008 0.000 0.960 477 R CB -0.160 30.130 30.300 -0.017 0.000 0.856 477 R HN 0.178 nan 8.270 nan 0.000 0.436 478 V N 1.244 121.053 119.914 -0.174 0.000 2.453 478 V HA -0.191 3.931 4.120 0.003 0.000 0.247 478 V C 2.272 178.326 176.094 -0.067 0.000 1.048 478 V CA 1.379 63.585 62.300 -0.156 0.000 1.049 478 V CB -0.361 31.317 31.823 -0.242 0.000 0.672 478 V HN 0.280 nan 8.190 nan 0.000 0.457 479 L N -0.121 121.081 121.223 -0.034 0.000 2.079 479 L HA -0.204 4.138 4.340 0.003 0.000 0.210 479 L C 2.346 179.232 176.870 0.027 0.000 1.081 479 L CA 1.517 56.365 54.840 0.013 0.000 0.752 479 L CB -0.687 41.411 42.059 0.065 0.000 0.896 479 L HN 0.327 nan 8.230 nan 0.000 0.433 480 D N -0.012 120.409 120.400 0.035 0.000 2.117 480 D HA -0.205 4.437 4.640 0.003 0.000 0.197 480 D C 2.125 178.432 176.300 0.012 0.000 0.987 480 D CA 1.166 55.184 54.000 0.031 0.000 0.829 480 D CB 0.004 40.823 40.800 0.032 0.000 0.961 480 D HN 0.142 nan 8.370 nan 0.000 0.460 481 K N 0.891 121.289 120.400 -0.004 0.000 2.097 481 K HA -0.022 4.300 4.320 0.003 0.000 0.205 481 K C 1.954 178.548 176.600 -0.009 0.000 1.050 481 K CA 0.809 57.089 56.287 -0.010 0.000 0.938 481 K CB -0.361 32.125 32.500 -0.023 0.000 0.718 481 K HN 0.126 nan 8.250 nan 0.000 0.442 482 I N 0.589 121.152 120.570 -0.011 0.000 2.394 482 I HA -0.229 3.943 4.170 0.003 0.000 0.251 482 I C 1.784 177.904 176.117 0.006 0.000 1.136 482 I CA 1.298 62.592 61.300 -0.010 0.000 1.425 482 I CB -0.528 37.461 38.000 -0.018 0.000 1.079 482 I HN 0.215 nan 8.210 nan 0.000 0.425 483 T N 0.327 114.890 114.554 0.015 0.000 2.674 483 T HA -0.183 4.169 4.350 0.003 0.000 0.265 483 T C 1.492 176.212 174.700 0.032 0.000 1.039 483 T CA 1.679 63.794 62.100 0.027 0.000 1.150 483 T CB -0.344 68.544 68.868 0.033 0.000 0.864 483 T HN 0.308 nan 8.240 nan 0.000 0.427 484 D N 0.846 121.263 120.400 0.028 0.000 2.190 484 D HA -0.078 4.564 4.640 0.003 0.000 0.200 484 D C 2.258 178.592 176.300 0.057 0.000 0.992 484 D CA 1.181 55.203 54.000 0.037 0.000 0.854 484 D CB -0.596 40.215 40.800 0.019 0.000 0.936 484 D HN 0.351 nan 8.370 nan 0.000 0.462 485 T N 0.747 115.324 114.554 0.038 0.000 2.770 485 T HA -0.018 4.334 4.350 0.003 0.000 0.263 485 T C 2.227 176.977 174.700 0.083 0.000 1.039 485 T CA 0.353 62.484 62.100 0.053 0.000 1.142 485 T CB -0.256 68.619 68.868 0.011 0.000 0.868 485 T HN 0.114 nan 8.240 nan 0.000 0.435 486 L N 0.614 121.865 121.223 0.047 0.000 2.042 486 L HA -0.100 4.242 4.340 0.003 0.000 0.210 486 L C 2.459 179.358 176.870 0.047 0.000 1.076 486 L CA 0.993 55.854 54.840 0.036 0.000 0.749 486 L CB -0.483 41.589 42.059 0.021 0.000 0.893 486 L HN 0.264 nan 8.230 nan 0.000 0.432 487 I N -0.829 119.778 120.570 0.061 0.000 2.286 487 I HA -0.283 3.889 4.170 0.003 0.000 0.245 487 I C 2.483 178.637 176.117 0.062 0.000 1.104 487 I CA 1.499 62.833 61.300 0.057 0.000 1.397 487 I CB -1.153 36.885 38.000 0.062 0.000 1.072 487 I HN 0.377 nan 8.210 nan 0.000 0.417 488 H N 1.397 120.472 119.070 0.008 0.000 2.352 488 H HA -0.145 4.414 4.556 0.005 0.000 0.299 488 H C 2.232 177.563 175.328 0.005 0.000 1.097 488 H CA 1.754 57.805 56.048 0.006 0.000 1.311 488 H CB -0.175 29.589 29.762 0.004 0.000 1.377 488 H HN 0.196 nan 8.280 nan 0.000 0.504 489 L N -0.528 120.705 121.223 0.017 0.000 2.083 489 L HA -0.203 4.139 4.340 0.003 0.000 0.209 489 L C 2.622 179.436 176.870 -0.092 0.000 1.083 489 L CA 1.549 56.363 54.840 -0.044 0.000 0.752 489 L CB -0.319 41.756 42.059 0.026 0.000 0.899 489 L HN 0.433 nan 8.230 nan 0.000 0.433 490 M N -1.144 118.423 119.600 -0.056 0.000 2.156 490 M HA -0.135 4.347 4.480 0.003 0.000 0.264 490 M C 2.546 178.806 176.300 -0.066 0.000 1.067 490 M CA 1.615 56.889 55.300 -0.044 0.000 1.131 490 M CB -0.456 32.135 32.600 -0.014 0.000 1.368 490 M HN 0.303 nan 8.290 nan 0.000 0.416 491 A N 1.255 124.021 122.820 -0.089 0.000 1.883 491 A HA -0.245 4.077 4.320 0.003 0.000 0.217 491 A C 2.103 179.606 177.584 -0.136 0.000 1.186 491 A CA 2.293 54.272 52.037 -0.096 0.000 0.624 491 A CB -0.782 18.163 19.000 -0.091 0.000 0.822 491 A HN 0.526 nan 8.150 nan 0.000 0.444 492 K N -0.037 120.216 120.400 -0.244 0.000 2.152 492 K HA -0.048 4.275 4.320 0.003 0.000 0.206 492 K C 1.757 178.293 176.600 -0.107 0.000 1.048 492 K CA 1.577 57.736 56.287 -0.214 0.000 0.933 492 K CB -0.375 31.948 32.500 -0.296 0.000 0.721 492 K HN 0.312 nan 8.250 nan 0.000 0.447 493 A N 0.198 122.966 122.820 -0.087 0.000 2.167 493 A HA 0.203 4.525 4.320 0.003 0.000 0.214 493 A C 1.521 179.082 177.584 -0.038 0.000 1.151 493 A CA 0.770 52.778 52.037 -0.049 0.000 0.735 493 A CB -0.585 18.392 19.000 -0.039 0.000 0.802 493 A HN 0.682 nan 8.150 nan 0.000 0.467 494 G N -1.127 107.646 108.800 -0.045 0.000 2.137 494 G HA2 -0.198 3.764 3.960 0.003 0.000 0.237 494 G HA3 -0.198 3.764 3.960 0.003 0.000 0.237 494 G C 0.049 174.936 174.900 -0.022 0.000 1.002 494 G CA 0.176 45.258 45.100 -0.030 0.000 0.702 494 G HN 0.445 nan 8.290 nan 0.000 0.515 495 L N 1.499 122.708 121.223 -0.023 0.000 2.439 495 L HA 0.428 4.770 4.340 0.003 0.000 0.269 495 L C 1.756 178.621 176.870 -0.008 0.000 1.179 495 L CA 0.038 54.868 54.840 -0.017 0.000 0.828 495 L CB 0.326 42.373 42.059 -0.019 0.000 1.106 495 L HN 0.436 nan 8.230 nan 0.000 0.467 496 T N -1.155 113.398 114.554 -0.003 0.000 2.748 496 T HA 0.051 4.403 4.350 0.003 0.000 0.304 496 T C 1.192 175.910 174.700 0.030 0.000 1.041 496 T CA -0.738 61.369 62.100 0.012 0.000 1.033 496 T CB 0.808 69.684 68.868 0.015 0.000 0.995 496 T HN 0.390 nan 8.240 nan 0.000 0.536 497 L N 0.773 122.026 121.223 0.051 0.000 1.997 497 L HA -0.152 4.190 4.340 0.003 0.000 0.216 497 L C 2.962 179.947 176.870 0.191 0.000 1.074 497 L CA 2.034 56.930 54.840 0.093 0.000 0.763 497 L CB -1.501 40.603 42.059 0.076 0.000 0.890 497 L HN 0.966 nan 8.230 nan 0.000 0.434 498 Q N -1.207 118.694 119.800 0.168 0.000 2.050 498 Q HA -0.258 4.084 4.340 0.003 0.000 0.202 498 Q C 2.126 178.035 176.000 -0.152 0.000 0.980 498 Q CA 1.961 57.862 55.803 0.163 0.000 0.840 498 Q CB -0.034 28.770 28.738 0.111 0.000 0.898 498 Q HN 0.641 nan 8.270 nan 0.000 0.424 499 Q N -0.322 119.434 119.800 -0.074 0.000 2.224 499 Q HA -0.193 4.149 4.340 0.003 0.000 0.203 499 Q C 2.044 177.988 176.000 -0.093 0.000 0.970 499 Q CA 1.230 56.969 55.803 -0.106 0.000 0.865 499 Q CB 0.040 28.748 28.738 -0.051 0.000 0.922 499 Q HN 0.474 nan 8.270 nan 0.000 0.445 500 Q N -0.059 119.728 119.800 -0.021 0.000 2.050 500 Q HA -0.192 4.150 4.340 0.003 0.000 0.202 500 Q C 2.208 178.226 176.000 0.029 0.000 0.980 500 Q CA 1.579 57.391 55.803 0.015 0.000 0.840 500 Q CB -0.248 28.523 28.738 0.055 0.000 0.898 500 Q HN 0.683 nan 8.270 nan 0.000 0.424 501 H N -0.029 119.048 119.070 0.012 0.000 2.428 501 H HA -0.025 4.533 4.556 0.003 0.000 0.296 501 H C 1.569 176.907 175.328 0.018 0.000 1.062 501 H CA 1.147 57.205 56.048 0.015 0.000 1.350 501 H CB -0.059 29.711 29.762 0.014 0.000 1.403 501 H HN 0.313 nan 8.280 nan 0.000 0.533 502 Q N 0.666 120.197 119.800 -0.448 0.000 2.084 502 Q HA -0.089 4.253 4.340 0.003 0.000 0.202 502 Q C 2.626 178.570 176.000 -0.092 0.000 0.978 502 Q CA 1.180 56.822 55.803 -0.269 0.000 0.844 502 Q CB 0.034 28.589 28.738 -0.305 0.000 0.898 502 Q HN 0.422 nan 8.270 nan 0.000 0.426 503 R N 0.442 120.900 120.500 -0.071 0.000 2.092 503 R HA -0.139 4.203 4.340 0.003 0.000 0.231 503 R C 2.274 178.582 176.300 0.012 0.000 1.119 503 R CA 0.739 56.829 56.100 -0.018 0.000 0.970 503 R CB -0.183 30.109 30.300 -0.014 0.000 0.864 503 R HN 0.200 nan 8.270 nan 0.000 0.440 504 L N 0.699 121.936 121.223 0.022 0.000 2.042 504 L HA -0.129 4.213 4.340 0.003 0.000 0.210 504 L C 2.196 179.096 176.870 0.049 0.000 1.076 504 L CA 2.271 57.136 54.840 0.042 0.000 0.749 504 L CB -0.635 41.459 42.059 0.059 0.000 0.893 504 L HN 0.210 nan 8.230 nan 0.000 0.432 505 A N -1.126 121.724 122.820 0.050 0.000 1.898 505 A HA -0.247 4.075 4.320 0.003 0.000 0.216 505 A C 2.173 179.789 177.584 0.053 0.000 1.181 505 A CA 1.714 53.784 52.037 0.055 0.000 0.620 505 A CB -0.623 18.413 19.000 0.059 0.000 0.819 505 A HN 0.652 nan 8.150 nan 0.000 0.442 506 Q N -0.266 119.558 119.800 0.041 0.000 2.096 506 Q HA -0.144 4.199 4.340 0.003 0.000 0.204 506 Q C 2.057 178.106 176.000 0.083 0.000 0.982 506 Q CA 1.671 57.505 55.803 0.052 0.000 0.850 506 Q CB -0.403 28.358 28.738 0.038 0.000 0.901 506 Q HN 0.680 nan 8.270 nan 0.000 0.422 507 L N -0.002 121.271 121.223 0.082 0.000 2.046 507 L HA -0.193 4.149 4.340 0.003 0.000 0.208 507 L C 2.215 179.152 176.870 0.112 0.000 1.077 507 L CA 0.974 55.880 54.840 0.111 0.000 0.747 507 L CB -0.339 41.763 42.059 0.071 0.000 0.896 507 L HN 0.275 nan 8.230 nan 0.000 0.432 508 L N -0.804 120.468 121.223 0.082 0.000 2.217 508 L HA -0.155 4.188 4.340 0.003 0.000 0.211 508 L C 2.395 179.314 176.870 0.082 0.000 1.107 508 L CA 0.670 55.554 54.840 0.073 0.000 0.783 508 L CB -0.273 41.819 42.059 0.055 0.000 0.919 508 L HN 0.280 nan 8.230 nan 0.000 0.442 509 L N -0.390 120.888 121.223 0.092 0.000 2.201 509 L HA -0.175 4.167 4.340 0.003 0.000 0.212 509 L C 2.403 179.392 176.870 0.199 0.000 1.105 509 L CA 1.076 55.983 54.840 0.111 0.000 0.775 509 L CB -0.253 41.871 42.059 0.109 0.000 0.913 509 L HN 0.244 nan 8.230 nan 0.000 0.440 510 I N -0.131 120.551 120.570 0.186 0.000 2.454 510 I HA -0.299 3.873 4.170 0.003 0.000 0.254 510 I C 2.270 178.502 176.117 0.192 0.000 1.156 510 I CA 1.041 62.460 61.300 0.198 0.000 1.433 510 I CB -0.111 37.961 38.000 0.120 0.000 1.082 510 I HN 0.254 nan 8.210 nan 0.000 0.432 511 L N -0.137 121.172 121.223 0.143 0.000 2.265 511 L HA -0.207 4.135 4.340 0.003 0.000 0.215 511 L C 2.663 179.565 176.870 0.054 0.000 1.117 511 L CA 1.347 56.242 54.840 0.092 0.000 0.782 511 L CB -0.700 41.394 42.059 0.058 0.000 0.914 511 L HN 0.327 nan 8.230 nan 0.000 0.441 512 S N -0.628 115.094 115.700 0.037 0.000 2.387 512 S HA -0.182 4.290 4.470 0.003 0.000 0.226 512 S C 1.819 176.363 174.600 -0.092 0.000 1.026 512 S CA 0.942 59.105 58.200 -0.061 0.000 0.972 512 S CB -0.211 62.909 63.200 -0.133 0.000 0.814 512 S HN 0.518 nan 8.310 nan 0.000 0.477 513 H N 0.882 119.946 119.070 -0.011 0.000 2.389 513 H HA 0.174 4.732 4.556 0.003 0.000 0.299 513 H C 1.967 177.309 175.328 0.024 0.000 1.081 513 H CA 1.810 57.856 56.048 -0.003 0.000 1.345 513 H CB -0.228 29.504 29.762 -0.051 0.000 1.393 513 H HN 0.383 nan 8.280 nan 0.000 0.520 514 I N 0.116 120.755 120.570 0.114 0.000 2.315 514 I HA -0.219 3.953 4.170 0.003 0.000 0.248 514 I C 2.542 178.665 176.117 0.010 0.000 1.117 514 I CA 0.922 62.250 61.300 0.048 0.000 1.404 514 I CB -0.082 37.947 38.000 0.049 0.000 1.071 514 I HN 0.105 nan 8.210 nan 0.000 0.419 515 R N 0.648 121.152 120.500 0.006 0.000 2.083 515 R HA -0.265 4.077 4.340 0.003 0.000 0.237 515 R C 2.385 178.678 176.300 -0.011 0.000 1.137 515 R CA 1.931 58.015 56.100 -0.027 0.000 0.951 515 R CB -0.746 29.536 30.300 -0.031 0.000 0.851 515 R HN 0.370 nan 8.270 nan 0.000 0.434 516 H N -0.251 118.776 119.070 -0.072 0.000 2.319 516 H HA -0.102 4.456 4.556 0.003 0.000 0.297 516 H C 1.827 177.122 175.328 -0.056 0.000 1.097 516 H CA 2.720 58.729 56.048 -0.066 0.000 1.285 516 H CB -0.130 29.591 29.762 -0.068 0.000 1.368 516 H HN 0.215 nan 8.280 nan 0.000 0.495 517 M N -1.103 118.480 119.600 -0.028 0.000 2.159 517 M HA -0.164 4.318 4.480 0.003 0.000 0.263 517 M C 2.638 178.856 176.300 -0.136 0.000 1.063 517 M CA 1.581 56.825 55.300 -0.092 0.000 1.110 517 M CB -0.231 32.355 32.600 -0.024 0.000 1.374 517 M HN 0.297 nan 8.290 nan 0.000 0.411 518 S N 0.820 116.435 115.700 -0.141 0.000 2.356 518 S HA -0.138 4.334 4.470 0.003 0.000 0.223 518 S C 1.688 176.156 174.600 -0.220 0.000 1.032 518 S CA 1.474 59.551 58.200 -0.206 0.000 1.005 518 S CB -0.261 62.801 63.200 -0.230 0.000 0.867 518 S HN 0.440 nan 8.310 nan 0.000 0.449 519 N N 1.460 120.042 118.700 -0.197 0.000 2.120 519 N HA -0.046 4.696 4.740 0.003 0.000 0.188 519 N C 1.683 177.072 175.510 -0.202 0.000 1.024 519 N CA 1.064 53.998 53.050 -0.193 0.000 0.852 519 N CB -0.343 38.049 38.487 -0.158 0.000 1.003 519 N HN 0.363 nan 8.380 nan 0.000 0.424 520 K N 0.484 120.738 120.400 -0.244 0.000 2.097 520 K HA 0.008 4.330 4.320 0.003 0.000 0.206 520 K C 2.026 178.563 176.600 -0.104 0.000 1.049 520 K CA 0.941 57.109 56.287 -0.198 0.000 0.933 520 K CB -0.886 31.449 32.500 -0.275 0.000 0.717 520 K HN 0.267 nan 8.250 nan 0.000 0.442 521 G N 0.842 109.578 108.800 -0.107 0.000 2.421 521 G HA2 -0.181 3.781 3.960 0.003 0.000 0.217 521 G HA3 -0.181 3.781 3.960 0.003 0.000 0.217 521 G C 1.532 176.397 174.900 -0.058 0.000 1.143 521 G CA 0.284 45.367 45.100 -0.028 0.000 0.784 521 G HN 0.091 nan 8.290 nan 0.000 0.541 522 M N 0.511 120.000 119.600 -0.185 0.000 2.132 522 M HA 0.010 4.492 4.480 0.003 0.000 0.263 522 M C 2.298 178.376 176.300 -0.369 0.000 1.065 522 M CA 0.960 56.059 55.300 -0.335 0.000 1.122 522 M CB -1.004 31.342 32.600 -0.423 0.000 1.365 522 M HN 0.331 nan 8.290 nan 0.000 0.411 523 E N -0.688 119.390 120.200 -0.203 0.000 2.058 523 E HA -0.252 4.100 4.350 0.003 0.000 0.194 523 E C 2.087 178.704 176.600 0.028 0.000 0.997 523 E CA 1.207 57.558 56.400 -0.082 0.000 0.801 523 E CB -0.271 29.404 29.700 -0.041 0.000 0.746 523 E HN 0.574 nan 8.360 nan 0.000 0.450 524 H N 0.572 119.616 119.070 -0.043 0.000 2.357 524 H HA -0.062 4.496 4.556 0.003 0.000 0.301 524 H C 2.314 177.672 175.328 0.049 0.000 1.082 524 H CA 0.985 57.035 56.048 0.004 0.000 1.342 524 H CB 0.036 29.796 29.762 -0.003 0.000 1.389 524 H HN 0.119 nan 8.280 nan 0.000 0.511 525 L N 0.300 121.522 121.223 -0.002 0.000 2.046 525 L HA -0.210 4.132 4.340 0.003 0.000 0.208 525 L C 1.228 178.194 176.870 0.160 0.000 1.077 525 L CA 0.894 55.753 54.840 0.032 0.000 0.747 525 L CB -0.532 41.618 42.059 0.150 0.000 0.896 525 L HN 0.338 nan 8.230 nan 0.000 0.432 526 Y N 0.447 120.739 120.300 -0.013 0.000 3.168 526 Y HA -0.061 4.491 4.550 0.003 0.000 0.373 526 Y C 0.912 176.790 175.900 -0.036 0.000 1.073 526 Y CA -0.304 57.792 58.100 -0.007 0.000 2.070 526 Y CB -0.378 38.093 38.460 0.018 0.000 2.252 526 Y HN 0.309 nan 8.280 nan 0.000 0.404 527 S N -1.987 113.749 115.700 0.059 0.000 2.775 527 S HA 0.231 4.703 4.470 0.003 0.000 0.227 527 S C -0.442 174.129 174.600 -0.048 0.000 0.845 527 S CA -0.464 57.733 58.200 -0.004 0.000 1.407 527 S CB -0.323 62.869 63.200 -0.014 0.000 1.259 527 S HN 0.389 nan 8.310 nan 0.000 0.612 528 M N 1.408 120.979 119.600 -0.049 0.000 2.631 528 M HA 0.523 5.005 4.480 0.003 0.000 0.279 528 M C 0.945 177.229 176.300 -0.027 0.000 1.179 528 M CA -0.616 54.653 55.300 -0.052 0.000 1.222 528 M CB 0.817 33.365 32.600 -0.087 0.000 1.709 528 M HN 0.057 nan 8.290 nan 0.000 0.678 529 K N -0.169 120.218 120.400 -0.022 0.000 2.242 529 K HA 0.072 4.394 4.320 0.003 0.000 0.200 529 K C 1.717 178.317 176.600 -0.000 0.000 1.050 529 K CA 0.828 57.107 56.287 -0.014 0.000 0.981 529 K CB -0.350 32.141 32.500 -0.016 0.000 0.795 529 K HN 0.725 nan 8.250 nan 0.000 0.477 530 C N 1.319 120.628 119.300 0.014 0.000 2.209 530 C HA -0.233 4.229 4.460 0.003 0.000 0.226 530 C C 0.803 175.811 174.990 0.030 0.000 1.020 530 C CA 2.119 61.160 59.018 0.038 0.000 1.864 530 C CB -0.708 27.082 27.740 0.082 0.000 1.767 530 C HN 0.806 nan 8.230 nan 0.000 0.377 531 K N -1.684 118.733 120.400 0.029 0.000 2.931 531 K HA 0.114 4.436 4.320 0.003 0.000 0.321 531 K C -0.944 175.656 176.600 0.001 0.000 1.191 531 K CA 0.329 56.620 56.287 0.006 0.000 0.954 531 K CB -0.291 32.207 32.500 -0.004 0.000 1.350 531 K HN 0.632 nan 8.250 nan 0.000 0.396 532 N N 1.711 120.397 118.700 -0.025 0.000 2.174 532 N HA 0.056 4.798 4.740 0.003 0.000 0.225 532 N C -1.469 174.018 175.510 -0.038 0.000 1.409 532 N CA -0.110 52.913 53.050 -0.044 0.000 0.934 532 N CB 0.796 39.218 38.487 -0.108 0.000 1.228 532 N HN 0.104 nan 8.380 nan 0.000 0.552 533 V N 1.958 121.855 119.914 -0.027 0.000 2.530 533 V HA 0.272 4.394 4.120 0.003 0.000 0.282 533 V C 0.515 176.601 176.094 -0.013 0.000 1.048 533 V CA -0.231 62.057 62.300 -0.019 0.000 0.997 533 V CB 1.265 33.078 31.823 -0.016 0.000 0.987 533 V HN 0.077 nan 8.190 nan 0.000 0.477 534 V N 6.454 126.365 119.914 -0.005 0.000 3.708 534 V HA -0.134 3.988 4.120 0.003 0.000 0.505 534 V C -1.847 174.254 176.094 0.012 0.000 0.682 534 V CA -0.663 61.642 62.300 0.007 0.000 2.034 534 V CB -1.064 30.763 31.823 0.005 0.000 2.447 534 V HN 0.907 nan 8.190 nan 0.000 0.509 535 P HA 0.054 nan 4.420 nan 0.000 0.267 535 P C 0.765 178.104 177.300 0.065 0.000 1.201 535 P CA -0.212 62.921 63.100 0.054 0.000 0.775 535 P CB 0.730 32.479 31.700 0.081 0.000 0.854 536 L N 3.245 124.507 121.223 0.065 0.000 2.042 536 L HA -0.209 4.133 4.340 0.003 0.000 0.210 536 L C 2.419 179.330 176.870 0.068 0.000 1.076 536 L CA 1.783 56.635 54.840 0.020 0.000 0.749 536 L CB -1.896 40.166 42.059 0.005 0.000 0.893 536 L HN 0.369 nan 8.230 nan 0.000 0.432 537 Y N 0.679 120.995 120.300 0.026 0.000 2.102 537 Y HA -0.343 4.210 4.550 0.004 0.000 0.280 537 Y C 2.296 178.218 175.900 0.036 0.000 1.178 537 Y CA 2.334 60.462 58.100 0.048 0.000 1.146 537 Y CB -0.210 38.295 38.460 0.076 0.000 0.968 537 Y HN 0.376 nan 8.280 nan 0.000 0.504 538 D N -0.119 120.398 120.400 0.195 0.000 2.144 538 D HA -0.165 4.477 4.640 0.003 0.000 0.200 538 D C 2.109 178.410 176.300 0.001 0.000 0.978 538 D CA 1.274 55.337 54.000 0.105 0.000 0.833 538 D CB -0.630 40.242 40.800 0.121 0.000 0.961 538 D HN 0.406 nan 8.370 nan 0.000 0.470 539 L N 0.631 121.845 121.223 -0.015 0.000 2.056 539 L HA -0.062 4.280 4.340 0.003 0.000 0.207 539 L C 2.127 178.953 176.870 -0.073 0.000 1.078 539 L CA 1.298 56.111 54.840 -0.046 0.000 0.749 539 L CB -0.540 41.482 42.059 -0.061 0.000 0.901 539 L HN -0.041 nan 8.230 nan 0.000 0.433 540 L N -1.071 120.093 121.223 -0.098 0.000 2.042 540 L HA -0.222 4.120 4.340 0.003 0.000 0.210 540 L C 2.522 179.315 176.870 -0.128 0.000 1.076 540 L CA 1.240 56.014 54.840 -0.111 0.000 0.749 540 L CB -0.695 41.288 42.059 -0.128 0.000 0.893 540 L HN 0.373 nan 8.230 nan 0.000 0.432 541 L N -0.413 120.698 121.223 -0.186 0.000 2.056 541 L HA -0.177 4.165 4.340 0.003 0.000 0.207 541 L C 2.577 179.399 176.870 -0.081 0.000 1.078 541 L CA 1.708 56.448 54.840 -0.168 0.000 0.749 541 L CB -0.520 41.422 42.059 -0.194 0.000 0.901 541 L HN 0.165 nan 8.230 nan 0.000 0.433 542 E N -0.619 119.545 120.200 -0.060 0.000 2.085 542 E HA -0.262 4.091 4.350 0.003 0.000 0.194 542 E C 2.196 178.763 176.600 -0.056 0.000 0.994 542 E CA 1.827 58.201 56.400 -0.043 0.000 0.801 542 E CB -0.233 29.448 29.700 -0.032 0.000 0.743 542 E HN 0.579 nan 8.360 nan 0.000 0.453 543 M N -0.027 119.538 119.600 -0.057 0.000 2.156 543 M HA -0.110 4.372 4.480 0.003 0.000 0.264 543 M C 2.359 178.631 176.300 -0.048 0.000 1.067 543 M CA 1.081 56.348 55.300 -0.055 0.000 1.131 543 M CB -0.055 32.517 32.600 -0.047 0.000 1.368 543 M HN 0.067 nan 8.290 nan 0.000 0.416 544 L N -0.717 120.485 121.223 -0.035 0.000 2.179 544 L HA -0.107 4.235 4.340 0.003 0.000 0.208 544 L C 0.875 177.726 176.870 -0.032 0.000 1.096 544 L CA 0.437 55.270 54.840 -0.012 0.000 0.779 544 L CB -0.311 41.752 42.059 0.008 0.000 0.922 544 L HN 0.154 nan 8.230 nan 0.000 0.443 545 D N 1.345 121.717 120.400 -0.046 0.000 2.688 545 D HA 0.195 4.837 4.640 0.003 0.000 0.228 545 D C 0.090 176.349 176.300 -0.068 0.000 1.116 545 D CA -0.031 53.944 54.000 -0.041 0.000 1.023 545 D CB 0.088 40.872 40.800 -0.026 0.000 1.100 545 D HN 0.128 nan 8.370 nan 0.000 0.487 546 A N 3.005 125.768 122.820 -0.095 0.000 2.316 546 A HA 0.424 4.746 4.320 0.003 0.000 0.284 546 A C 0.575 178.066 177.584 -0.156 0.000 1.115 546 A CA -0.682 51.236 52.037 -0.197 0.000 0.812 546 A CB 0.381 19.256 19.000 -0.207 0.000 1.064 546 A HN 0.679 nan 8.150 nan 0.000 0.489 547 H N 0.246 119.267 119.070 -0.082 0.000 2.408 547 H HA 0.435 4.992 4.556 0.001 0.000 0.345 547 H C -0.468 174.819 175.328 -0.069 0.000 1.547 547 H CA -0.553 55.449 56.048 -0.076 0.000 1.447 547 H CB 0.549 30.253 29.762 -0.096 0.000 1.686 547 H HN 0.665 nan 8.280 nan 0.000 0.625 548 R N 0.461 121.076 120.500 0.191 0.000 2.652 548 R HA 0.218 4.560 4.340 0.003 0.000 0.372 548 R C 1.342 177.736 176.300 0.156 0.000 1.104 548 R CA -0.115 56.061 56.100 0.127 0.000 1.072 548 R CB 0.240 30.580 30.300 0.066 0.000 1.367 548 R HN 0.469 nan 8.270 nan 0.000 0.577 549 L N -0.200 121.165 121.223 0.237 0.000 2.156 549 L HA -0.027 4.315 4.340 0.003 0.000 0.208 549 L C 1.391 178.415 176.870 0.256 0.000 1.095 549 L CA 1.245 56.144 54.840 0.099 0.000 0.770 549 L CB -0.324 41.593 42.059 -0.237 0.000 0.914 549 L HN 0.367 nan 8.230 nan 0.000 0.439 550 H N 0.186 119.367 119.070 0.186 0.000 2.592 550 H HA 0.319 4.876 4.556 0.002 0.000 0.291 550 H C 1.086 176.456 175.328 0.071 0.000 1.052 550 H CA -0.465 55.652 56.048 0.116 0.000 1.175 550 H CB 0.137 29.975 29.762 0.128 0.000 1.378 550 H HN 0.343 nan 8.280 nan 0.000 0.576 551 A N 0.000 122.925 122.820 0.175 0.000 2.254 551 A HA 0.000 4.322 4.320 0.003 0.000 0.244 551 A CA 0.000 52.098 52.037 0.101 0.000 0.836 551 A CB 0.000 19.046 19.000 0.076 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486