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 1xp1_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 0.000 177.578 177.584 -0.010 0.000 1.274 307 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 307 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 308 L N -0.031 121.196 121.223 0.008 0.000 2.616 308 L HA 0.428 4.770 4.340 0.004 0.000 0.229 308 L C 1.706 178.578 176.870 0.004 0.000 1.110 308 L CA 1.683 56.526 54.840 0.005 0.000 0.884 308 L CB 0.945 43.021 42.059 0.028 0.000 1.115 308 L HN 0.359 nan 8.230 nan 0.000 0.481 309 S N -1.237 114.465 115.700 0.003 0.000 2.728 309 S HA 0.284 4.756 4.470 0.004 0.000 0.257 309 S C 0.392 174.986 174.600 -0.010 0.000 1.060 309 S CA -0.311 57.888 58.200 -0.003 0.000 1.126 309 S CB 0.133 63.334 63.200 0.002 0.000 1.099 309 S HN 0.042 nan 8.310 nan 0.000 0.617 310 L N 2.949 124.166 121.223 -0.010 0.000 2.514 310 L HA 0.266 4.608 4.340 0.004 0.000 0.280 310 L C 1.005 177.857 176.870 -0.030 0.000 1.223 310 L CA 0.986 55.816 54.840 -0.017 0.000 0.864 310 L CB 0.704 42.755 42.059 -0.014 0.000 1.118 310 L HN 0.205 nan 8.230 nan 0.000 0.494 311 T N 2.325 116.855 114.554 -0.040 0.000 2.732 311 T HA 0.397 4.749 4.350 0.004 0.000 0.287 311 T C 1.250 175.900 174.700 -0.084 0.000 0.993 311 T CA 0.076 62.134 62.100 -0.069 0.000 0.966 311 T CB 0.996 69.814 68.868 -0.082 0.000 1.047 311 T HN 0.732 nan 8.240 nan 0.000 0.527 312 A N 0.545 123.274 122.820 -0.151 0.000 1.969 312 A HA 0.006 4.329 4.320 0.004 0.000 0.218 312 A C 2.136 179.672 177.584 -0.080 0.000 1.169 312 A CA 1.553 53.503 52.037 -0.145 0.000 0.635 312 A CB -0.713 18.113 19.000 -0.291 0.000 0.810 312 A HN 0.926 nan 8.150 nan 0.000 0.445 313 D N -0.837 119.491 120.400 -0.120 0.000 2.183 313 D HA -0.098 4.544 4.640 0.004 0.000 0.203 313 D C 2.045 178.346 176.300 0.002 0.000 0.969 313 D CA 1.042 55.038 54.000 -0.007 0.000 0.842 313 D CB 0.008 40.806 40.800 -0.004 0.000 0.957 313 D HN 0.589 nan 8.370 nan 0.000 0.484 314 Q N -0.271 119.517 119.800 -0.019 0.000 2.187 314 Q HA -0.084 4.259 4.340 0.004 0.000 0.199 314 Q C 1.974 177.970 176.000 -0.007 0.000 0.957 314 Q CA 0.723 56.520 55.803 -0.009 0.000 0.857 314 Q CB 0.067 28.796 28.738 -0.016 0.000 0.929 314 Q HN 0.117 nan 8.270 nan 0.000 0.453 315 M N -0.203 119.390 119.600 -0.012 0.000 2.099 315 M HA -0.128 4.354 4.480 0.004 0.000 0.262 315 M C 1.835 178.134 176.300 -0.001 0.000 1.067 315 M CA 1.419 56.712 55.300 -0.011 0.000 1.124 315 M CB -0.222 32.369 32.600 -0.016 0.000 1.353 315 M HN 0.001 nan 8.290 nan 0.000 0.410 316 V N -0.707 119.216 119.914 0.015 0.000 2.255 316 V HA -0.273 3.850 4.120 0.004 0.000 0.247 316 V C 2.509 178.616 176.094 0.022 0.000 1.051 316 V CA 2.216 64.530 62.300 0.024 0.000 1.018 316 V CB -1.249 30.605 31.823 0.051 0.000 0.641 316 V HN 0.683 nan 8.190 nan 0.000 0.445 317 S N -0.611 115.103 115.700 0.024 0.000 2.402 317 S HA -0.109 4.364 4.470 0.004 0.000 0.229 317 S C 2.073 176.686 174.600 0.021 0.000 1.021 317 S CA 1.358 59.573 58.200 0.025 0.000 0.974 317 S CB -0.271 62.944 63.200 0.024 0.000 0.800 317 S HN 0.604 nan 8.310 nan 0.000 0.484 318 A N 1.427 124.254 122.820 0.010 0.000 1.930 318 A HA 0.098 4.420 4.320 0.004 0.000 0.217 318 A C 2.159 179.748 177.584 0.009 0.000 1.175 318 A CA 1.149 53.188 52.037 0.004 0.000 0.627 318 A CB -0.666 18.327 19.000 -0.011 0.000 0.815 318 A HN 0.566 nan 8.150 nan 0.000 0.443 319 L N -0.650 120.578 121.223 0.009 0.000 2.093 319 L HA -0.140 4.203 4.340 0.004 0.000 0.208 319 L C 2.505 179.416 176.870 0.069 0.000 1.085 319 L CA 0.904 55.762 54.840 0.030 0.000 0.755 319 L CB -0.531 41.532 42.059 0.006 0.000 0.904 319 L HN 0.389 nan 8.230 nan 0.000 0.435 320 L N -0.600 120.653 121.223 0.050 0.000 2.056 320 L HA -0.206 4.136 4.340 0.004 0.000 0.207 320 L C 2.112 179.029 176.870 0.078 0.000 1.078 320 L CA 1.012 55.889 54.840 0.062 0.000 0.749 320 L CB -0.581 41.507 42.059 0.048 0.000 0.901 320 L HN 0.234 nan 8.230 nan 0.000 0.433 321 D N 0.302 120.741 120.400 0.065 0.000 2.178 321 D HA -0.114 4.529 4.640 0.004 0.000 0.202 321 D C 2.089 178.442 176.300 0.090 0.000 0.974 321 D CA 1.324 55.363 54.000 0.066 0.000 0.841 321 D CB 0.097 40.924 40.800 0.046 0.000 0.953 321 D HN 0.287 nan 8.370 nan 0.000 0.478 322 A N 0.490 123.375 122.820 0.110 0.000 2.169 322 A HA -0.040 4.283 4.320 0.004 0.000 0.212 322 A C 0.947 178.720 177.584 0.315 0.000 1.153 322 A CA 0.144 52.281 52.037 0.167 0.000 0.756 322 A CB -0.011 19.041 19.000 0.088 0.000 0.813 322 A HN -0.053 nan 8.150 nan 0.000 0.471 323 E N 1.546 121.890 120.200 0.239 0.000 2.502 323 E HA 0.076 4.429 4.350 0.004 0.000 0.261 323 E C -2.031 174.657 176.600 0.146 0.000 0.974 323 E CA -0.869 55.641 56.400 0.184 0.000 0.936 323 E CB 0.356 30.130 29.700 0.122 0.000 0.926 323 E HN 0.393 nan 8.360 nan 0.000 0.459 324 P HA 0.309 nan 4.420 nan 0.000 0.277 324 P C -2.451 174.847 177.300 -0.003 0.000 1.271 324 P CA -1.210 61.926 63.100 0.061 0.000 0.795 324 P CB -0.216 31.493 31.700 0.016 0.000 1.101 325 P HA 0.370 nan 4.420 nan 0.000 0.276 325 P C -0.470 176.763 177.300 -0.110 0.000 1.244 325 P CA -0.369 62.672 63.100 -0.098 0.000 0.801 325 P CB 0.401 32.002 31.700 -0.165 0.000 1.006 326 I N 1.232 121.767 120.570 -0.058 0.000 2.337 326 I HA 0.151 4.323 4.170 0.004 0.000 0.291 326 I C 0.666 176.738 176.117 -0.074 0.000 1.046 326 I CA -0.018 61.238 61.300 -0.074 0.000 1.324 326 I CB -0.052 37.899 38.000 -0.082 0.000 1.409 326 I HN 0.077 nan 8.210 nan 0.000 0.494 327 L N 6.008 127.184 121.223 -0.079 0.000 2.416 327 L HA 0.453 4.795 4.340 0.004 0.000 0.262 327 L C -0.658 176.192 176.870 -0.033 0.000 1.093 327 L CA -0.829 54.016 54.840 0.009 0.000 0.801 327 L CB 0.799 42.873 42.059 0.025 0.000 1.191 327 L HN 0.374 nan 8.230 nan 0.000 0.459 328 Y N -0.352 119.971 120.300 0.037 0.000 2.496 328 Y HA 0.223 4.775 4.550 0.004 0.000 0.331 328 Y C 0.657 176.614 175.900 0.096 0.000 1.140 328 Y CA -0.124 58.011 58.100 0.059 0.000 1.166 328 Y CB 1.948 40.425 38.460 0.028 0.000 1.249 328 Y HN 0.457 nan 8.280 nan 0.000 0.479 329 S N 0.956 116.832 115.700 0.293 0.000 2.576 329 S HA 0.080 4.553 4.470 0.004 0.000 0.276 329 S C -0.317 174.469 174.600 0.309 0.000 1.339 329 S CA -0.467 57.926 58.200 0.321 0.000 1.039 329 S CB 0.188 63.647 63.200 0.431 0.000 0.902 329 S HN 0.684 nan 8.310 nan 0.000 0.516 330 E N 3.276 123.640 120.200 0.274 0.000 2.103 330 E HA 0.389 4.742 4.350 0.004 0.000 0.254 330 E C -1.472 175.284 176.600 0.260 0.000 0.940 330 E CA -0.467 56.039 56.400 0.177 0.000 0.771 330 E CB 0.484 30.259 29.700 0.124 0.000 1.153 330 E HN 0.637 nan 8.360 nan 0.000 0.428 331 Y N -0.115 120.233 120.300 0.079 0.000 2.592 331 Y HA 0.355 4.907 4.550 0.004 0.000 0.334 331 Y C -1.054 174.888 175.900 0.071 0.000 1.136 331 Y CA -1.537 56.608 58.100 0.076 0.000 1.042 331 Y CB 0.907 39.429 38.460 0.105 0.000 1.325 331 Y HN 0.022 nan 8.280 nan 0.000 0.457 332 D N 4.393 124.838 120.400 0.075 0.000 2.325 332 D HA 0.221 4.864 4.640 0.004 0.000 0.251 332 D C -1.735 174.568 176.300 0.005 0.000 1.196 332 D CA -2.185 51.801 54.000 -0.024 0.000 0.866 332 D CB 1.631 42.452 40.800 0.036 0.000 1.101 332 D HN 0.519 nan 8.370 nan 0.000 0.476 333 P HA -0.014 nan 4.420 nan 0.000 0.245 333 P C 0.724 178.041 177.300 0.028 0.000 1.212 333 P CA 0.447 63.514 63.100 -0.056 0.000 0.774 333 P CB 0.045 31.647 31.700 -0.163 0.000 0.999 334 T N -4.307 110.262 114.554 0.024 0.000 3.105 334 T HA 0.373 4.726 4.350 0.004 0.000 0.253 334 T C 0.864 175.599 174.700 0.058 0.000 1.047 334 T CA -0.257 61.861 62.100 0.031 0.000 0.944 334 T CB -0.462 68.412 68.868 0.010 0.000 1.016 334 T HN 0.071 nan 8.240 nan 0.000 0.544 335 R N 1.747 122.306 120.500 0.099 0.000 2.854 335 R HA 0.868 5.210 4.340 0.004 0.000 0.271 335 R C -2.891 173.505 176.300 0.159 0.000 0.996 335 R CA -2.013 54.156 56.100 0.114 0.000 0.961 335 R CB -0.701 29.668 30.300 0.115 0.000 1.182 335 R HN 0.356 nan 8.270 nan 0.000 0.479 336 P HA 0.298 nan 4.420 nan 0.000 0.274 336 P C -0.243 177.197 177.300 0.233 0.000 1.260 336 P CA -0.259 62.934 63.100 0.155 0.000 0.793 336 P CB 0.480 32.240 31.700 0.099 0.000 1.048 337 F N 0.076 120.033 119.950 0.012 0.000 2.559 337 F HA -0.029 4.500 4.527 0.004 0.000 0.286 337 F C 2.405 178.184 175.800 -0.035 0.000 1.108 337 F CA 0.891 58.876 58.000 -0.024 0.000 1.436 337 F CB -0.629 38.352 39.000 -0.032 0.000 1.130 337 F HN 0.229 nan 8.300 nan 0.000 0.584 338 S N -0.785 114.933 115.700 0.029 0.000 2.440 338 S HA -0.241 4.232 4.470 0.004 0.000 0.238 338 S C 1.749 176.286 174.600 -0.104 0.000 1.010 338 S CA 1.411 59.576 58.200 -0.057 0.000 0.972 338 S CB -0.612 62.588 63.200 -0.000 0.000 0.774 338 S HN 0.600 nan 8.310 nan 0.000 0.501 339 E N 1.144 121.296 120.200 -0.081 0.000 2.478 339 E HA 0.351 4.704 4.350 0.004 0.000 0.194 339 E C 0.493 177.026 176.600 -0.112 0.000 1.045 339 E CA 0.025 56.384 56.400 -0.069 0.000 0.868 339 E CB 0.122 29.813 29.700 -0.015 0.000 0.885 339 E HN 0.659 nan 8.360 nan 0.000 0.505 340 A N 0.545 123.232 122.820 -0.222 0.000 2.316 340 A HA 0.319 4.641 4.320 0.004 0.000 0.284 340 A C -0.092 177.326 177.584 -0.276 0.000 1.115 340 A CA -0.362 51.513 52.037 -0.271 0.000 0.812 340 A CB 1.342 20.059 19.000 -0.472 0.000 1.064 340 A HN 0.120 nan 8.150 nan 0.000 0.489 341 S N 2.341 117.925 115.700 -0.194 0.000 2.416 341 S HA 0.214 4.686 4.470 0.004 0.000 0.287 341 S C 1.066 175.540 174.600 -0.209 0.000 1.139 341 S CA -0.276 57.820 58.200 -0.172 0.000 1.058 341 S CB -0.252 62.884 63.200 -0.108 0.000 0.967 341 S HN 0.702 nan 8.310 nan 0.000 0.495 342 M N 5.613 125.068 119.600 -0.242 0.000 2.117 342 M HA -0.085 4.398 4.480 0.004 0.000 0.262 342 M C 1.881 178.085 176.300 -0.160 0.000 1.065 342 M CA 1.851 57.011 55.300 -0.234 0.000 1.114 342 M CB -0.213 32.261 32.600 -0.210 0.000 1.361 342 M HN 0.822 nan 8.290 nan 0.000 0.408 343 M N 0.189 119.717 119.600 -0.120 0.000 2.159 343 M HA 0.010 4.492 4.480 0.004 0.000 0.263 343 M C 1.920 178.182 176.300 -0.064 0.000 1.063 343 M CA 2.116 57.370 55.300 -0.077 0.000 1.110 343 M CB -1.081 31.485 32.600 -0.056 0.000 1.374 343 M HN 0.328 nan 8.290 nan 0.000 0.411 344 G N 0.356 109.114 108.800 -0.070 0.000 2.459 344 G HA2 -0.213 3.749 3.960 0.004 0.000 0.217 344 G HA3 -0.213 3.749 3.960 0.004 0.000 0.217 344 G C 1.545 176.423 174.900 -0.036 0.000 1.183 344 G CA 1.231 46.303 45.100 -0.047 0.000 0.776 344 G HN 0.492 nan 8.290 nan 0.000 0.552 345 L N -0.159 121.025 121.223 -0.065 0.000 1.990 345 L HA -0.095 4.248 4.340 0.004 0.000 0.213 345 L C 3.007 179.855 176.870 -0.037 0.000 1.072 345 L CA 0.963 55.777 54.840 -0.044 0.000 0.755 345 L CB -0.391 41.601 42.059 -0.112 0.000 0.889 345 L HN 0.221 nan 8.230 nan 0.000 0.432 346 L N -1.238 119.930 121.223 -0.093 0.000 2.056 346 L HA -0.175 4.168 4.340 0.004 0.000 0.207 346 L C 2.582 179.454 176.870 0.002 0.000 1.078 346 L CA 1.401 56.179 54.840 -0.102 0.000 0.749 346 L CB -0.836 41.102 42.059 -0.203 0.000 0.901 346 L HN 0.274 nan 8.230 nan 0.000 0.433 347 T N -0.649 113.910 114.554 0.009 0.000 2.746 347 T HA -0.140 4.212 4.350 0.004 0.000 0.267 347 T C 1.751 176.477 174.700 0.043 0.000 1.039 347 T CA 1.224 63.347 62.100 0.038 0.000 1.142 347 T CB -0.250 68.631 68.868 0.021 0.000 0.866 347 T HN 0.311 nan 8.240 nan 0.000 0.444 348 N N 1.040 119.762 118.700 0.036 0.000 2.166 348 N HA -0.048 4.694 4.740 0.004 0.000 0.186 348 N C 1.859 177.412 175.510 0.071 0.000 1.019 348 N CA 0.770 53.849 53.050 0.049 0.000 0.856 348 N CB -0.337 38.181 38.487 0.052 0.000 0.993 348 N HN 0.206 nan 8.380 nan 0.000 0.426 349 L N 1.611 122.883 121.223 0.082 0.000 1.970 349 L HA -0.094 4.248 4.340 0.004 0.000 0.212 349 L C 2.263 179.202 176.870 0.115 0.000 1.071 349 L CA 1.815 56.719 54.840 0.106 0.000 0.751 349 L CB -1.070 41.057 42.059 0.114 0.000 0.889 349 L HN 0.086 nan 8.230 nan 0.000 0.432 350 A N -0.855 122.038 122.820 0.121 0.000 1.940 350 A HA -0.230 4.093 4.320 0.004 0.000 0.219 350 A C 1.960 179.603 177.584 0.099 0.000 1.176 350 A CA 1.955 54.080 52.037 0.145 0.000 0.631 350 A CB -0.889 18.225 19.000 0.191 0.000 0.814 350 A HN 0.597 nan 8.150 nan 0.000 0.446 351 D N -0.709 119.726 120.400 0.059 0.000 2.178 351 D HA -0.084 4.559 4.640 0.004 0.000 0.202 351 D C 2.120 178.446 176.300 0.044 0.000 0.974 351 D CA 0.901 54.911 54.000 0.016 0.000 0.841 351 D CB -0.319 40.480 40.800 -0.002 0.000 0.953 351 D HN 0.439 nan 8.370 nan 0.000 0.478 352 R N 0.531 121.081 120.500 0.083 0.000 2.115 352 R HA -0.007 4.336 4.340 0.004 0.000 0.226 352 R C 2.016 178.430 176.300 0.191 0.000 1.100 352 R CA 0.622 56.794 56.100 0.121 0.000 0.980 352 R CB 0.059 30.442 30.300 0.139 0.000 0.875 352 R HN 0.277 nan 8.270 nan 0.000 0.445 353 E N 0.488 120.788 120.200 0.167 0.000 2.150 353 E HA -0.187 4.165 4.350 0.004 0.000 0.193 353 E C 1.818 178.519 176.600 0.168 0.000 0.985 353 E CA 0.651 57.163 56.400 0.187 0.000 0.814 353 E CB 0.017 29.798 29.700 0.135 0.000 0.752 353 E HN 0.104 nan 8.360 nan 0.000 0.466 354 L N 0.590 121.874 121.223 0.103 0.000 2.083 354 L HA -0.164 4.179 4.340 0.004 0.000 0.209 354 L C 2.118 179.013 176.870 0.043 0.000 1.083 354 L CA 1.251 56.127 54.840 0.059 0.000 0.752 354 L CB -0.147 41.892 42.059 -0.033 0.000 0.899 354 L HN -0.068 nan 8.230 nan 0.000 0.433 355 V N -0.777 119.140 119.914 0.005 0.000 2.343 355 V HA -0.298 3.825 4.120 0.004 0.000 0.247 355 V C 2.512 178.552 176.094 -0.090 0.000 1.051 355 V CA 1.901 64.153 62.300 -0.079 0.000 1.036 355 V CB -1.171 30.554 31.823 -0.163 0.000 0.654 355 V HN 0.540 nan 8.190 nan 0.000 0.451 356 H N -0.773 118.337 119.070 0.066 0.000 2.457 356 H HA -0.076 4.482 4.556 0.004 0.000 0.294 356 H C 2.225 177.630 175.328 0.129 0.000 1.064 356 H CA 1.885 57.986 56.048 0.088 0.000 1.330 356 H CB -0.070 29.736 29.762 0.073 0.000 1.395 356 H HN 0.404 nan 8.280 nan 0.000 0.541 357 M N 0.374 120.104 119.600 0.216 0.000 2.175 357 M HA -0.126 4.357 4.480 0.004 0.000 0.264 357 M C 1.911 178.382 176.300 0.284 0.000 1.063 357 M CA 1.226 56.672 55.300 0.244 0.000 1.119 357 M CB 0.077 32.780 32.600 0.171 0.000 1.377 357 M HN 0.087 nan 8.290 nan 0.000 0.415 358 I N 0.944 121.603 120.570 0.149 0.000 2.226 358 I HA -0.298 3.875 4.170 0.004 0.000 0.245 358 I C 1.801 177.963 176.117 0.075 0.000 1.100 358 I CA 1.292 62.644 61.300 0.088 0.000 1.374 358 I CB -1.464 36.563 38.000 0.044 0.000 1.057 358 I HN 0.386 nan 8.210 nan 0.000 0.413 359 N N 0.400 119.160 118.700 0.100 0.000 2.043 359 N HA -0.255 4.488 4.740 0.004 0.000 0.193 359 N C 1.549 177.130 175.510 0.118 0.000 1.037 359 N CA 1.504 54.613 53.050 0.097 0.000 0.851 359 N CB -0.744 37.813 38.487 0.116 0.000 1.027 359 N HN 0.516 nan 8.380 nan 0.000 0.422 360 W N 1.909 123.205 121.300 -0.006 0.000 2.335 360 W HA -0.108 4.557 4.660 0.008 0.000 0.311 360 W C 2.256 178.711 176.519 -0.106 0.000 1.213 360 W CA 2.386 59.710 57.345 -0.034 0.000 1.274 360 W CB -0.608 28.837 29.460 -0.025 0.000 1.148 360 W HN 0.081 nan 8.180 nan 0.000 0.498 361 A N 0.904 123.475 122.820 -0.416 0.000 1.933 361 A HA -0.224 4.099 4.320 0.004 0.000 0.218 361 A C 1.961 179.121 177.584 -0.706 0.000 1.175 361 A CA 1.980 53.387 52.037 -1.051 0.000 0.628 361 A CB -0.773 17.659 19.000 -0.946 0.000 0.814 361 A HN 0.437 nan 8.150 nan 0.000 0.444 362 K N -0.653 119.598 120.400 -0.249 0.000 2.360 362 K HA -0.071 4.251 4.320 0.004 0.000 0.201 362 K C 1.618 178.177 176.600 -0.068 0.000 1.046 362 K CA 1.003 57.292 56.287 0.004 0.000 0.945 362 K CB -0.089 32.441 32.500 0.051 0.000 0.750 362 K HN 0.425 nan 8.250 nan 0.000 0.464 363 R N 0.638 121.018 120.500 -0.200 0.000 2.334 363 R HA 0.114 4.456 4.340 0.004 0.000 0.216 363 R C 0.053 176.212 176.300 -0.235 0.000 0.905 363 R CA -0.104 55.902 56.100 -0.158 0.000 1.064 363 R CB 0.506 30.746 30.300 -0.100 0.000 1.046 363 R HN -0.102 nan 8.270 nan 0.000 0.508 364 V N 4.116 123.785 119.914 -0.407 0.000 2.529 364 V HA 0.068 4.190 4.120 0.004 0.000 0.292 364 V C -2.064 173.949 176.094 -0.134 0.000 1.028 364 V CA -1.402 60.679 62.300 -0.365 0.000 1.074 364 V CB 0.743 32.204 31.823 -0.603 0.000 0.958 364 V HN -0.009 nan 8.190 nan 0.000 0.481 365 P HA 0.186 nan 4.420 nan 0.000 0.260 365 P C 0.968 178.285 177.300 0.029 0.000 1.185 365 P CA 1.496 64.585 63.100 -0.017 0.000 0.763 365 P CB 0.396 32.081 31.700 -0.025 0.000 0.776 366 G N 2.839 111.699 108.800 0.100 0.000 2.254 366 G HA2 -0.368 3.595 3.960 0.004 0.000 0.225 366 G HA3 -0.368 3.595 3.960 0.004 0.000 0.225 366 G C 0.859 175.926 174.900 0.279 0.000 1.003 366 G CA 0.117 45.359 45.100 0.236 0.000 0.622 366 G HN 0.468 nan 8.290 nan 0.000 0.507 367 F N 2.397 122.357 119.950 0.016 0.000 2.075 367 F HA -0.020 4.508 4.527 0.002 0.000 0.297 367 F C 2.742 178.536 175.800 -0.010 0.000 1.113 367 F CA 3.123 61.115 58.000 -0.012 0.000 1.218 367 F CB -0.318 38.614 39.000 -0.113 0.000 0.984 367 F HN 0.498 nan 8.300 nan 0.000 0.472 368 V N -2.495 117.447 119.914 0.046 0.000 3.444 368 V HA -0.095 4.027 4.120 0.004 0.000 0.271 368 V C 1.294 177.311 176.094 -0.128 0.000 1.188 368 V CA 1.666 63.922 62.300 -0.074 0.000 1.168 368 V CB -0.911 30.922 31.823 0.017 0.000 0.810 368 V HN 0.237 nan 8.190 nan 0.000 0.500 369 D N 0.675 121.000 120.400 -0.125 0.000 2.347 369 D HA 0.184 4.827 4.640 0.004 0.000 0.215 369 D C 0.971 177.104 176.300 -0.278 0.000 0.976 369 D CA 0.331 54.207 54.000 -0.207 0.000 0.884 369 D CB 0.176 40.810 40.800 -0.278 0.000 0.915 369 D HN 0.448 nan 8.370 nan 0.000 0.526 370 L N 1.193 122.251 121.223 -0.275 0.000 2.464 370 L HA 0.072 4.415 4.340 0.004 0.000 0.264 370 L C 1.338 178.071 176.870 -0.228 0.000 1.199 370 L CA -0.304 54.376 54.840 -0.267 0.000 0.818 370 L CB 0.439 42.300 42.059 -0.330 0.000 1.102 370 L HN -0.009 nan 8.230 nan 0.000 0.473 371 T N -1.208 113.244 114.554 -0.170 0.000 2.856 371 T HA 0.062 4.415 4.350 0.004 0.000 0.306 371 T C 1.039 175.683 174.700 -0.094 0.000 1.062 371 T CA -0.675 61.365 62.100 -0.100 0.000 1.083 371 T CB 0.837 69.684 68.868 -0.034 0.000 0.984 371 T HN 0.388 nan 8.240 nan 0.000 0.542 372 L N 1.020 122.218 121.223 -0.042 0.000 2.042 372 L HA -0.027 4.316 4.340 0.004 0.000 0.210 372 L C 2.607 179.486 176.870 0.015 0.000 1.076 372 L CA 2.191 57.011 54.840 -0.033 0.000 0.749 372 L CB -1.458 40.598 42.059 -0.005 0.000 0.893 372 L HN 1.040 nan 8.230 nan 0.000 0.432 373 H N -0.964 118.119 119.070 0.022 0.000 2.352 373 H HA -0.176 4.382 4.556 0.004 0.000 0.299 373 H C 1.750 177.185 175.328 0.179 0.000 1.097 373 H CA 2.248 58.374 56.048 0.130 0.000 1.311 373 H CB -0.071 29.782 29.762 0.150 0.000 1.377 373 H HN 0.334 nan 8.280 nan 0.000 0.504 374 D N -0.089 120.266 120.400 -0.075 0.000 2.183 374 D HA -0.105 4.537 4.640 0.004 0.000 0.203 374 D C 2.194 178.534 176.300 0.066 0.000 0.969 374 D CA 0.893 54.887 54.000 -0.010 0.000 0.842 374 D CB -0.198 40.519 40.800 -0.139 0.000 0.957 374 D HN 0.583 nan 8.370 nan 0.000 0.484 375 Q N 0.045 119.771 119.800 -0.125 0.000 2.084 375 Q HA -0.094 4.249 4.340 0.004 0.000 0.202 375 Q C 2.279 178.360 176.000 0.134 0.000 0.978 375 Q CA 0.849 56.552 55.803 -0.167 0.000 0.844 375 Q CB 0.094 28.600 28.738 -0.388 0.000 0.898 375 Q HN 0.155 nan 8.270 nan 0.000 0.426 376 V N 0.072 119.985 119.914 -0.002 0.000 2.295 376 V HA -0.297 3.825 4.120 0.004 0.000 0.246 376 V C 2.091 178.198 176.094 0.020 0.000 1.049 376 V CA 2.309 64.554 62.300 -0.092 0.000 1.024 376 V CB -0.696 30.846 31.823 -0.468 0.000 0.648 376 V HN 0.442 nan 8.190 nan 0.000 0.447 377 H N 0.054 119.117 119.070 -0.012 0.000 2.319 377 H HA -0.165 4.393 4.556 0.004 0.000 0.299 377 H C 2.076 177.424 175.328 0.033 0.000 1.092 377 H CA 2.162 58.228 56.048 0.030 0.000 1.302 377 H CB -0.222 29.541 29.762 0.001 0.000 1.373 377 H HN 0.314 nan 8.280 nan 0.000 0.497 378 L N -0.373 120.952 121.223 0.171 0.000 2.046 378 L HA -0.163 4.179 4.340 0.004 0.000 0.208 378 L C 2.585 179.518 176.870 0.105 0.000 1.077 378 L CA 1.004 55.927 54.840 0.139 0.000 0.747 378 L CB -0.368 41.902 42.059 0.351 0.000 0.896 378 L HN 0.332 nan 8.230 nan 0.000 0.432 379 L N -0.371 120.958 121.223 0.175 0.000 2.093 379 L HA -0.208 4.135 4.340 0.004 0.000 0.208 379 L C 2.615 179.603 176.870 0.197 0.000 1.085 379 L CA 1.152 56.096 54.840 0.174 0.000 0.755 379 L CB -0.326 41.835 42.059 0.171 0.000 0.904 379 L HN 0.321 nan 8.230 nan 0.000 0.435 380 E N -0.588 119.682 120.200 0.116 0.000 2.110 380 E HA -0.250 4.103 4.350 0.004 0.000 0.193 380 E C 2.243 178.944 176.600 0.168 0.000 0.988 380 E CA 1.630 58.131 56.400 0.168 0.000 0.804 380 E CB 0.002 29.752 29.700 0.083 0.000 0.745 380 E HN 0.527 nan 8.360 nan 0.000 0.458 381 C N -0.290 118.983 119.300 -0.045 0.000 2.467 381 C HA 0.209 4.671 4.460 0.004 0.000 0.279 381 C C 2.478 177.419 174.990 -0.082 0.000 1.347 381 C CA 0.784 59.736 59.018 -0.111 0.000 1.748 381 C CB -0.319 27.262 27.740 -0.264 0.000 1.977 381 C HN 0.589 nan 8.230 nan 0.000 0.501 382 A N 0.241 123.052 122.820 -0.015 0.000 2.303 382 A HA 0.099 4.422 4.320 0.004 0.000 0.217 382 A C 1.861 179.426 177.584 -0.032 0.000 1.205 382 A CA 0.056 52.071 52.037 -0.036 0.000 0.875 382 A CB -0.601 18.416 19.000 0.027 0.000 0.910 382 A HN 0.832 nan 8.150 nan 0.000 0.501 383 W N -0.515 120.788 121.300 0.004 0.000 2.342 383 W HA -0.173 4.489 4.660 0.004 0.000 0.297 383 W C 1.111 177.638 176.519 0.013 0.000 1.213 383 W CA 1.259 58.614 57.345 0.015 0.000 1.251 383 W CB -0.914 28.558 29.460 0.021 0.000 1.136 383 W HN 0.294 nan 8.180 nan 0.000 0.526 384 L N 1.749 122.352 121.223 -1.034 0.000 2.131 384 L HA -0.008 4.335 4.340 0.004 0.000 0.206 384 L C 2.564 179.227 176.870 -0.346 0.000 1.087 384 L CA 1.925 56.237 54.840 -0.880 0.000 0.767 384 L CB -0.970 40.342 42.059 -1.244 0.000 0.917 384 L HN -0.059 nan 8.230 nan 0.000 0.441 385 E N -0.280 119.747 120.200 -0.290 0.000 2.097 385 E HA -0.269 4.084 4.350 0.004 0.000 0.196 385 E C 2.225 178.781 176.600 -0.073 0.000 1.000 385 E CA 1.913 58.230 56.400 -0.138 0.000 0.804 385 E CB -0.239 29.398 29.700 -0.105 0.000 0.740 385 E HN 0.547 nan 8.360 nan 0.000 0.454 386 I N 0.817 121.349 120.570 -0.064 0.000 2.202 386 I HA -0.279 3.893 4.170 0.004 0.000 0.242 386 I C 2.353 178.444 176.117 -0.044 0.000 1.091 386 I CA 0.910 62.169 61.300 -0.068 0.000 1.368 386 I CB -0.188 37.775 38.000 -0.062 0.000 1.058 386 I HN 0.109 nan 8.210 nan 0.000 0.410 387 L N -0.269 120.963 121.223 0.015 0.000 2.042 387 L HA -0.266 4.077 4.340 0.004 0.000 0.210 387 L C 2.646 179.540 176.870 0.039 0.000 1.076 387 L CA 1.611 56.486 54.840 0.058 0.000 0.749 387 L CB -0.467 41.677 42.059 0.142 0.000 0.893 387 L HN 0.298 nan 8.230 nan 0.000 0.432 388 M N -0.838 118.766 119.600 0.007 0.000 2.132 388 M HA -0.218 4.265 4.480 0.004 0.000 0.263 388 M C 2.373 178.702 176.300 0.049 0.000 1.065 388 M CA 1.689 56.992 55.300 0.004 0.000 1.122 388 M CB -0.282 32.302 32.600 -0.027 0.000 1.365 388 M HN 0.222 nan 8.290 nan 0.000 0.411 389 I N 0.307 120.935 120.570 0.096 0.000 2.361 389 I HA -0.178 3.994 4.170 0.004 0.000 0.251 389 I C 2.172 178.516 176.117 0.379 0.000 1.133 389 I CA 1.344 62.797 61.300 0.255 0.000 1.413 389 I CB -0.307 37.843 38.000 0.251 0.000 1.073 389 I HN 0.282 nan 8.210 nan 0.000 0.424 390 G N 1.011 109.964 108.800 0.254 0.000 2.421 390 G HA2 -0.299 3.663 3.960 0.004 0.000 0.216 390 G HA3 -0.299 3.663 3.960 0.004 0.000 0.216 390 G C 1.540 176.519 174.900 0.132 0.000 1.171 390 G CA 0.917 46.167 45.100 0.251 0.000 0.775 390 G HN 0.404 nan 8.290 nan 0.000 0.543 391 L N 1.545 122.789 121.223 0.035 0.000 2.056 391 L HA -0.035 4.308 4.340 0.004 0.000 0.207 391 L C 2.994 179.791 176.870 -0.121 0.000 1.078 391 L CA 2.229 57.003 54.840 -0.109 0.000 0.749 391 L CB -0.579 41.358 42.059 -0.204 0.000 0.901 391 L HN 0.208 nan 8.230 nan 0.000 0.433 392 V N -2.645 117.255 119.914 -0.023 0.000 2.427 392 V HA -0.256 3.866 4.120 0.004 0.000 0.248 392 V C 2.262 178.425 176.094 0.115 0.000 1.051 392 V CA 1.787 64.077 62.300 -0.016 0.000 1.048 392 V CB -1.652 30.142 31.823 -0.049 0.000 0.666 392 V HN 0.742 nan 8.190 nan 0.000 0.456 393 W N 3.287 124.576 121.300 -0.018 0.000 2.355 393 W HA -0.172 4.491 4.660 0.006 0.000 0.309 393 W C 2.653 179.028 176.519 -0.241 0.000 1.206 393 W CA 2.355 59.566 57.345 -0.223 0.000 1.284 393 W CB -0.069 28.881 29.460 -0.851 0.000 1.145 393 W HN 0.383 nan 8.180 nan 0.000 0.502 394 R N 0.049 120.366 120.500 -0.305 0.000 2.299 394 R HA 0.083 4.425 4.340 0.004 0.000 0.197 394 R C 1.717 177.868 176.300 -0.248 0.000 0.971 394 R CA 1.205 57.072 56.100 -0.388 0.000 1.030 394 R CB -0.635 29.540 30.300 -0.208 0.000 0.932 394 R HN -0.096 nan 8.270 nan 0.000 0.477 395 S N 1.165 116.738 115.700 -0.211 0.000 2.528 395 S HA 0.034 4.507 4.470 0.004 0.000 0.219 395 S C 1.591 176.116 174.600 -0.126 0.000 0.985 395 S CA 0.198 58.316 58.200 -0.137 0.000 0.914 395 S CB 0.025 63.096 63.200 -0.216 0.000 0.776 395 S HN 0.293 nan 8.310 nan 0.000 0.526 396 M N 1.867 121.334 119.600 -0.221 0.000 2.108 396 M HA -0.182 4.301 4.480 0.004 0.000 0.257 396 M C 1.155 177.304 176.300 -0.251 0.000 1.071 396 M CA 1.663 56.833 55.300 -0.218 0.000 1.093 396 M CB -0.160 32.241 32.600 -0.331 0.000 1.345 396 M HN 0.173 nan 8.290 nan 0.000 0.403 397 E N -1.020 118.954 120.200 -0.377 0.000 2.403 397 E HA -0.010 4.342 4.350 0.004 0.000 0.187 397 E C -0.521 175.677 176.600 -0.669 0.000 1.073 397 E CA 0.003 56.105 56.400 -0.498 0.000 0.888 397 E CB 0.033 29.375 29.700 -0.597 0.000 1.035 397 E HN 0.569 nan 8.360 nan 0.000 0.471 398 H N 0.048 119.024 119.070 -0.157 0.000 2.379 398 H HA 0.212 4.771 4.556 0.004 0.000 0.229 398 H C -2.559 172.701 175.328 -0.113 0.000 1.423 398 H CA -2.284 53.687 56.048 -0.128 0.000 1.375 398 H CB 0.304 29.982 29.762 -0.139 0.000 1.592 398 H HN 0.002 nan 8.280 nan 0.000 0.507 399 P HA -0.093 nan 4.420 nan 0.000 0.259 399 P C 1.243 178.532 177.300 -0.019 0.000 1.163 399 P CA 1.716 64.793 63.100 -0.039 0.000 0.760 399 P CB 0.419 32.092 31.700 -0.045 0.000 0.762 400 G N 1.957 110.740 108.800 -0.028 0.000 2.184 400 G HA2 -0.278 3.685 3.960 0.004 0.000 0.264 400 G HA3 -0.278 3.685 3.960 0.004 0.000 0.264 400 G C 0.002 174.892 174.900 -0.016 0.000 0.975 400 G CA 0.247 45.338 45.100 -0.016 0.000 0.642 400 G HN 0.565 nan 8.290 nan 0.000 0.536 401 K N -0.741 119.637 120.400 -0.037 0.000 2.435 401 K HA 0.753 5.076 4.320 0.004 0.000 0.251 401 K C -0.449 176.053 176.600 -0.163 0.000 0.954 401 K CA -0.953 55.294 56.287 -0.067 0.000 0.820 401 K CB 2.025 34.494 32.500 -0.051 0.000 1.292 401 K HN 0.077 nan 8.250 nan 0.000 0.436 402 L N 2.661 123.726 121.223 -0.264 0.000 2.287 402 L HA 0.340 4.682 4.340 0.004 0.000 0.287 402 L C -0.678 175.908 176.870 -0.473 0.000 1.022 402 L CA -0.952 53.589 54.840 -0.498 0.000 0.814 402 L CB 1.039 42.563 42.059 -0.891 0.000 1.217 402 L HN 0.315 nan 8.230 nan 0.000 0.420 403 L N 3.819 124.781 121.223 -0.435 0.000 2.387 403 L HA 0.232 4.574 4.340 0.004 0.000 0.267 403 L C 0.555 177.240 176.870 -0.309 0.000 1.197 403 L CA 0.465 55.104 54.840 -0.335 0.000 1.070 403 L CB -0.372 41.490 42.059 -0.330 0.000 1.349 403 L HN 0.408 nan 8.230 nan 0.000 0.422 404 F N 2.117 121.987 119.950 -0.133 0.000 2.134 404 F HA 0.050 4.580 4.527 0.004 0.000 0.299 404 F C 1.453 177.200 175.800 -0.087 0.000 1.097 404 F CA 1.172 59.121 58.000 -0.086 0.000 1.264 404 F CB -0.178 38.799 39.000 -0.038 0.000 1.001 404 F HN 0.541 nan 8.300 nan 0.000 0.479 405 A N -1.879 120.973 122.820 0.054 0.000 2.612 405 A HA 0.513 4.836 4.320 0.004 0.000 0.293 405 A C -2.112 175.359 177.584 -0.189 0.000 1.075 405 A CA -1.088 50.886 52.037 -0.105 0.000 0.680 405 A CB 0.439 19.410 19.000 -0.048 0.000 1.279 405 A HN -0.167 nan 8.150 nan 0.000 0.411 406 P HA -0.134 nan 4.420 nan 0.000 0.218 406 P C 0.562 177.815 177.300 -0.077 0.000 1.146 406 P CA 1.838 64.763 63.100 -0.292 0.000 0.813 406 P CB 0.047 31.462 31.700 -0.476 0.000 0.778 407 N N -1.152 117.562 118.700 0.023 0.000 2.275 407 N HA 0.153 4.896 4.740 0.004 0.000 0.236 407 N C -0.383 175.258 175.510 0.218 0.000 1.154 407 N CA -0.226 52.938 53.050 0.190 0.000 0.866 407 N CB -0.120 38.569 38.487 0.336 0.000 1.093 407 N HN 0.044 nan 8.380 nan 0.000 0.515 408 L N 0.504 121.796 121.223 0.115 0.000 2.549 408 L HA 0.444 4.786 4.340 0.004 0.000 0.260 408 L C -1.960 174.980 176.870 0.117 0.000 1.109 408 L CA -0.609 54.315 54.840 0.140 0.000 0.900 408 L CB 1.219 43.395 42.059 0.196 0.000 1.119 408 L HN 0.063 nan 8.230 nan 0.000 0.471 409 L N 4.489 125.734 121.223 0.037 0.000 2.294 409 L HA 0.669 5.012 4.340 0.004 0.000 0.283 409 L C -1.367 175.532 176.870 0.049 0.000 1.015 409 L CA -0.108 54.720 54.840 -0.020 0.000 0.831 409 L CB 1.131 43.105 42.059 -0.141 0.000 1.217 409 L HN 0.429 nan 8.230 nan 0.000 0.420 410 L N 3.745 125.048 121.223 0.133 0.000 2.342 410 L HA 0.588 4.931 4.340 0.004 0.000 0.271 410 L C -0.575 176.393 176.870 0.163 0.000 1.008 410 L CA -1.032 53.939 54.840 0.219 0.000 0.818 410 L CB 1.961 44.286 42.059 0.443 0.000 1.296 410 L HN 0.588 nan 8.230 nan 0.000 0.427 411 D N 0.256 120.769 120.400 0.188 0.000 2.478 411 D HA 0.231 4.873 4.640 0.004 0.000 0.263 411 D C 0.923 177.398 176.300 0.291 0.000 1.153 411 D CA -0.846 53.253 54.000 0.164 0.000 1.038 411 D CB 0.739 41.597 40.800 0.097 0.000 1.120 411 D HN 0.541 nan 8.370 nan 0.000 0.564 412 R N 0.266 120.902 120.500 0.226 0.000 2.075 412 R HA -0.138 4.205 4.340 0.004 0.000 0.232 412 R C 1.014 177.387 176.300 0.123 0.000 1.126 412 R CA 1.153 57.407 56.100 0.257 0.000 0.963 412 R CB -0.783 29.609 30.300 0.153 0.000 0.858 412 R HN 0.294 nan 8.270 nan 0.000 0.435 413 N N 0.914 119.665 118.700 0.084 0.000 2.272 413 N HA -0.145 4.597 4.740 0.004 0.000 0.185 413 N C 1.494 177.019 175.510 0.024 0.000 1.014 413 N CA 1.477 54.548 53.050 0.035 0.000 0.870 413 N CB -0.043 38.466 38.487 0.036 0.000 0.975 413 N HN 0.465 nan 8.380 nan 0.000 0.433 414 Q N -1.212 118.639 119.800 0.085 0.000 2.436 414 Q HA 0.067 4.410 4.340 0.004 0.000 0.209 414 Q C 1.773 177.736 176.000 -0.062 0.000 0.965 414 Q CA 0.892 56.747 55.803 0.087 0.000 0.910 414 Q CB 0.119 28.982 28.738 0.209 0.000 0.980 414 Q HN 0.416 nan 8.270 nan 0.000 0.491 415 G N 0.792 109.433 108.800 -0.265 0.000 2.603 415 G HA2 -0.128 3.835 3.960 0.004 0.000 0.214 415 G HA3 -0.128 3.835 3.960 0.004 0.000 0.214 415 G C 1.176 175.796 174.900 -0.467 0.000 1.140 415 G CA -0.085 44.484 45.100 -0.885 0.000 0.800 415 G HN 0.154 nan 8.290 nan 0.000 0.533 416 K N 0.018 120.272 120.400 -0.243 0.000 2.280 416 K HA -0.071 4.252 4.320 0.004 0.000 0.202 416 K C 2.310 178.834 176.600 -0.127 0.000 1.047 416 K CA 0.810 57.006 56.287 -0.151 0.000 0.942 416 K CB -0.338 32.112 32.500 -0.084 0.000 0.739 416 K HN 0.318 nan 8.250 nan 0.000 0.457 417 C N 0.730 119.950 119.300 -0.133 0.000 2.403 417 C HA -0.058 4.404 4.460 0.004 0.000 0.282 417 C C 1.240 176.163 174.990 -0.112 0.000 1.297 417 C CA 0.115 59.067 59.018 -0.110 0.000 1.785 417 C CB -0.520 27.152 27.740 -0.113 0.000 1.963 417 C HN 0.078 nan 8.230 nan 0.000 0.507 418 V N 1.256 121.087 119.914 -0.138 0.000 2.417 418 V HA 0.225 4.347 4.120 0.004 0.000 0.291 418 V C 0.154 176.224 176.094 -0.040 0.000 1.024 418 V CA -0.563 61.688 62.300 -0.081 0.000 0.861 418 V CB 1.500 33.286 31.823 -0.062 0.000 0.985 418 V HN 0.329 nan 8.190 nan 0.000 0.436 419 E N 3.261 123.463 120.200 0.003 0.000 2.585 419 E HA 0.128 4.481 4.350 0.004 0.000 0.252 419 E C 1.247 177.939 176.600 0.154 0.000 0.981 419 E CA 1.099 57.520 56.400 0.036 0.000 0.943 419 E CB 0.304 30.018 29.700 0.022 0.000 0.923 419 E HN 1.111 nan 8.360 nan 0.000 0.486 420 G N 4.353 113.182 108.800 0.049 0.000 2.162 420 G HA2 -0.337 3.626 3.960 0.004 0.000 0.260 420 G HA3 -0.337 3.626 3.960 0.004 0.000 0.260 420 G C 0.648 175.328 174.900 -0.366 0.000 0.976 420 G CA 0.648 45.730 45.100 -0.030 0.000 0.655 420 G HN 0.633 nan 8.290 nan 0.000 0.533 421 M N -0.306 119.122 119.600 -0.286 0.000 2.435 421 M HA 0.320 4.803 4.480 0.004 0.000 0.265 421 M C 2.353 178.450 176.300 -0.337 0.000 1.104 421 M CA 1.462 56.520 55.300 -0.404 0.000 1.140 421 M CB 0.111 32.548 32.600 -0.271 0.000 1.372 421 M HN 0.242 nan 8.290 nan 0.000 0.456 422 V N 0.882 120.628 119.914 -0.281 0.000 2.490 422 V HA -0.258 3.865 4.120 0.004 0.000 0.250 422 V C 1.605 177.673 176.094 -0.042 0.000 1.061 422 V CA 2.204 64.396 62.300 -0.179 0.000 1.064 422 V CB -0.307 31.441 31.823 -0.125 0.000 0.670 422 V HN 0.515 nan 8.190 nan 0.000 0.461 423 E N 0.086 120.238 120.200 -0.079 0.000 2.077 423 E HA -0.172 4.180 4.350 0.004 0.000 0.193 423 E C 2.043 178.639 176.600 -0.007 0.000 0.989 423 E CA 1.762 58.138 56.400 -0.041 0.000 0.800 423 E CB -0.235 29.425 29.700 -0.067 0.000 0.746 423 E HN 0.546 nan 8.360 nan 0.000 0.452 424 I N -0.119 120.435 120.570 -0.028 0.000 2.202 424 I HA -0.196 3.977 4.170 0.004 0.000 0.242 424 I C 2.120 178.349 176.117 0.187 0.000 1.091 424 I CA 1.302 62.630 61.300 0.048 0.000 1.368 424 I CB -1.218 36.801 38.000 0.032 0.000 1.058 424 I HN 0.124 nan 8.210 nan 0.000 0.410 425 F N 1.735 121.674 119.950 -0.018 0.000 2.091 425 F HA -0.297 4.233 4.527 0.005 0.000 0.299 425 F C 2.439 178.230 175.800 -0.015 0.000 1.103 425 F CA 1.308 59.317 58.000 0.015 0.000 1.228 425 F CB -0.193 38.830 39.000 0.038 0.000 0.984 425 F HN 0.143 nan 8.300 nan 0.000 0.477 426 D N -0.088 120.417 120.400 0.175 0.000 2.144 426 D HA -0.178 4.465 4.640 0.004 0.000 0.199 426 D C 2.223 178.539 176.300 0.027 0.000 0.984 426 D CA 1.256 55.302 54.000 0.077 0.000 0.834 426 D CB -0.272 40.561 40.800 0.055 0.000 0.955 426 D HN 0.309 nan 8.370 nan 0.000 0.465 427 M N -0.278 119.341 119.600 0.032 0.000 2.156 427 M HA -0.062 4.421 4.480 0.004 0.000 0.264 427 M C 2.231 178.507 176.300 -0.040 0.000 1.067 427 M CA 0.839 56.146 55.300 0.010 0.000 1.131 427 M CB -0.109 32.513 32.600 0.037 0.000 1.368 427 M HN -0.017 nan 8.290 nan 0.000 0.416 428 L N 0.024 121.216 121.223 -0.052 0.000 2.046 428 L HA -0.206 4.136 4.340 0.004 0.000 0.208 428 L C 2.335 179.109 176.870 -0.160 0.000 1.077 428 L CA 1.118 55.884 54.840 -0.124 0.000 0.747 428 L CB -0.649 41.311 42.059 -0.164 0.000 0.896 428 L HN 0.294 nan 8.230 nan 0.000 0.432 429 L N -0.435 120.713 121.223 -0.124 0.000 2.046 429 L HA -0.210 4.132 4.340 0.004 0.000 0.208 429 L C 2.837 179.637 176.870 -0.117 0.000 1.077 429 L CA 1.224 55.992 54.840 -0.120 0.000 0.747 429 L CB -0.696 41.323 42.059 -0.066 0.000 0.896 429 L HN 0.255 nan 8.230 nan 0.000 0.432 430 A N -0.647 122.113 122.820 -0.101 0.000 1.969 430 A HA -0.167 4.156 4.320 0.004 0.000 0.218 430 A C 2.336 179.810 177.584 -0.183 0.000 1.169 430 A CA 2.118 54.087 52.037 -0.113 0.000 0.635 430 A CB -0.771 18.178 19.000 -0.086 0.000 0.810 430 A HN 0.410 nan 8.150 nan 0.000 0.445 431 T N -0.744 113.668 114.554 -0.238 0.000 2.777 431 T HA -0.111 4.241 4.350 0.004 0.000 0.266 431 T C 2.229 176.619 174.700 -0.517 0.000 1.040 431 T CA 1.521 63.375 62.100 -0.410 0.000 1.141 431 T CB -0.345 68.264 68.868 -0.433 0.000 0.868 431 T HN 0.467 nan 8.240 nan 0.000 0.444 432 S N 0.896 116.394 115.700 -0.337 0.000 2.370 432 S HA -0.160 4.313 4.470 0.004 0.000 0.226 432 S C 2.361 176.895 174.600 -0.109 0.000 1.033 432 S CA 1.732 59.812 58.200 -0.200 0.000 1.011 432 S CB -0.589 62.515 63.200 -0.160 0.000 0.852 432 S HN 0.507 nan 8.310 nan 0.000 0.457 433 S N 0.531 116.160 115.700 -0.119 0.000 2.402 433 S HA -0.092 4.381 4.470 0.004 0.000 0.229 433 S C 1.962 176.534 174.600 -0.046 0.000 1.021 433 S CA 1.482 59.638 58.200 -0.073 0.000 0.974 433 S CB -0.385 62.771 63.200 -0.074 0.000 0.800 433 S HN 0.568 nan 8.310 nan 0.000 0.484 434 R N 0.398 120.846 120.500 -0.087 0.000 2.075 434 R HA 0.104 4.446 4.340 0.004 0.000 0.232 434 R C 2.000 178.387 176.300 0.145 0.000 1.126 434 R CA 1.843 57.926 56.100 -0.029 0.000 0.963 434 R CB -0.977 29.251 30.300 -0.119 0.000 0.858 434 R HN 0.571 nan 8.270 nan 0.000 0.435 435 F N 0.286 120.228 119.950 -0.014 0.000 2.095 435 F HA -0.248 4.282 4.527 0.005 0.000 0.298 435 F C 2.678 178.477 175.800 -0.002 0.000 1.104 435 F CA 1.191 59.204 58.000 0.023 0.000 1.232 435 F CB -0.250 38.785 39.000 0.058 0.000 0.987 435 F HN 0.149 nan 8.300 nan 0.000 0.475 436 R N 0.911 121.505 120.500 0.157 0.000 2.083 436 R HA -0.262 4.081 4.340 0.004 0.000 0.237 436 R C 2.251 178.571 176.300 0.032 0.000 1.137 436 R CA 2.027 58.151 56.100 0.039 0.000 0.951 436 R CB -0.389 29.899 30.300 -0.020 0.000 0.851 436 R HN 0.336 nan 8.270 nan 0.000 0.434 437 M N -0.441 119.181 119.600 0.036 0.000 2.229 437 M HA -0.079 4.404 4.480 0.004 0.000 0.264 437 M C 1.660 177.980 176.300 0.033 0.000 1.063 437 M CA 1.725 57.036 55.300 0.020 0.000 1.114 437 M CB 0.033 32.638 32.600 0.008 0.000 1.387 437 M HN 0.140 nan 8.290 nan 0.000 0.420 438 M N 0.068 119.709 119.600 0.068 0.000 2.595 438 M HA 0.069 4.552 4.480 0.004 0.000 0.248 438 M C 0.333 176.658 176.300 0.041 0.000 1.119 438 M CA 0.214 55.550 55.300 0.060 0.000 1.079 438 M CB -0.169 32.488 32.600 0.095 0.000 1.472 438 M HN 0.522 nan 8.290 nan 0.000 0.501 439 N N 1.619 120.343 118.700 0.040 0.000 2.740 439 N HA -0.167 4.576 4.740 0.004 0.000 0.248 439 N C -0.738 174.794 175.510 0.037 0.000 1.062 439 N CA 0.157 53.222 53.050 0.024 0.000 0.704 439 N CB -1.223 37.268 38.487 0.007 0.000 0.968 439 N HN 0.282 nan 8.380 nan 0.000 0.547 440 L N 0.489 121.742 121.223 0.051 0.000 2.525 440 L HA 0.107 4.450 4.340 0.004 0.000 0.278 440 L C 0.419 177.375 176.870 0.143 0.000 1.218 440 L CA 0.848 55.706 54.840 0.030 0.000 0.878 440 L CB 0.518 42.506 42.059 -0.118 0.000 1.127 440 L HN 0.171 nan 8.230 nan 0.000 0.492 441 Q N 3.344 123.191 119.800 0.079 0.000 2.235 441 Q HA 0.323 4.666 4.340 0.004 0.000 0.256 441 Q C 1.010 177.022 176.000 0.020 0.000 0.951 441 Q CA 0.212 56.082 55.803 0.111 0.000 0.890 441 Q CB 1.477 30.238 28.738 0.039 0.000 1.279 441 Q HN 0.894 nan 8.270 nan 0.000 0.444 442 G N 1.727 110.585 108.800 0.097 0.000 2.505 442 G HA2 -0.321 3.642 3.960 0.004 0.000 0.220 442 G HA3 -0.321 3.642 3.960 0.004 0.000 0.220 442 G C 0.951 175.774 174.900 -0.128 0.000 1.145 442 G CA 1.063 46.088 45.100 -0.125 0.000 0.761 442 G HN 0.552 nan 8.290 nan 0.000 0.571 443 E N 0.508 120.680 120.200 -0.046 0.000 2.106 443 E HA -0.010 4.343 4.350 0.004 0.000 0.192 443 E C 2.450 179.002 176.600 -0.080 0.000 0.984 443 E CA 1.162 57.535 56.400 -0.046 0.000 0.806 443 E CB -0.126 29.565 29.700 -0.016 0.000 0.750 443 E HN 0.634 nan 8.360 nan 0.000 0.458 444 E N -0.289 119.856 120.200 -0.092 0.000 2.072 444 E HA -0.136 4.217 4.350 0.004 0.000 0.190 444 E C 1.767 178.264 176.600 -0.172 0.000 0.982 444 E CA 0.741 57.076 56.400 -0.108 0.000 0.803 444 E CB -0.215 29.431 29.700 -0.091 0.000 0.755 444 E HN 0.251 nan 8.360 nan 0.000 0.453 445 F N 1.934 121.621 119.950 -0.438 0.000 2.126 445 F HA -0.241 4.289 4.527 0.005 0.000 0.299 445 F C 2.138 177.698 175.800 -0.400 0.000 1.096 445 F CA 1.579 59.232 58.000 -0.578 0.000 1.255 445 F CB -0.400 37.888 39.000 -1.187 0.000 0.997 445 F HN -0.075 nan 8.300 nan 0.000 0.479 446 V N -1.622 117.978 119.914 -0.524 0.000 2.427 446 V HA -0.236 3.886 4.120 0.004 0.000 0.248 446 V C 2.407 178.331 176.094 -0.282 0.000 1.051 446 V CA 1.628 63.645 62.300 -0.471 0.000 1.048 446 V CB -1.906 29.815 31.823 -0.170 0.000 0.666 446 V HN 0.530 nan 8.190 nan 0.000 0.456 447 C N 0.449 119.630 119.300 -0.198 0.000 2.432 447 C HA -0.037 4.426 4.460 0.004 0.000 0.277 447 C C 2.783 177.690 174.990 -0.138 0.000 1.249 447 C CA 1.347 60.291 59.018 -0.123 0.000 1.725 447 C CB -1.278 26.415 27.740 -0.079 0.000 2.028 447 C HN 0.604 nan 8.230 nan 0.000 0.477 448 L N 0.716 121.822 121.223 -0.196 0.000 2.046 448 L HA -0.190 4.152 4.340 0.004 0.000 0.208 448 L C 2.650 179.419 176.870 -0.169 0.000 1.077 448 L CA 1.694 56.443 54.840 -0.151 0.000 0.747 448 L CB -0.727 41.251 42.059 -0.136 0.000 0.896 448 L HN 0.408 nan 8.230 nan 0.000 0.432 449 K N -0.207 119.987 120.400 -0.343 0.000 2.097 449 K HA -0.132 4.191 4.320 0.004 0.000 0.205 449 K C 2.232 178.864 176.600 0.053 0.000 1.050 449 K CA 1.382 57.513 56.287 -0.260 0.000 0.938 449 K CB 0.089 32.229 32.500 -0.600 0.000 0.718 449 K HN 0.107 nan 8.250 nan 0.000 0.442 450 S N 0.916 116.652 115.700 0.061 0.000 2.383 450 S HA -0.065 4.408 4.470 0.004 0.000 0.227 450 S C 1.786 176.398 174.600 0.021 0.000 1.026 450 S CA 1.065 59.312 58.200 0.079 0.000 0.981 450 S CB -0.167 63.024 63.200 -0.015 0.000 0.818 450 S HN 0.271 nan 8.310 nan 0.000 0.472 451 I N 1.277 121.843 120.570 -0.007 0.000 2.226 451 I HA -0.199 3.973 4.170 0.004 0.000 0.245 451 I C 1.996 178.114 176.117 0.002 0.000 1.100 451 I CA 1.144 62.439 61.300 -0.008 0.000 1.374 451 I CB -0.393 37.599 38.000 -0.014 0.000 1.057 451 I HN 0.260 nan 8.210 nan 0.000 0.413 452 I N 0.222 120.796 120.570 0.007 0.000 2.127 452 I HA -0.336 3.837 4.170 0.004 0.000 0.241 452 I C 2.580 178.718 176.117 0.034 0.000 1.075 452 I CA 1.385 62.690 61.300 0.009 0.000 1.334 452 I CB -0.389 37.613 38.000 0.003 0.000 1.040 452 I HN 0.254 nan 8.210 nan 0.000 0.405 453 L N 0.781 122.056 121.223 0.087 0.000 2.013 453 L HA -0.225 4.118 4.340 0.004 0.000 0.212 453 L C 2.244 179.164 176.870 0.082 0.000 1.073 453 L CA 2.018 56.913 54.840 0.092 0.000 0.753 453 L CB -0.464 41.625 42.059 0.051 0.000 0.890 453 L HN 0.144 nan 8.230 nan 0.000 0.432 454 L N -0.794 120.466 121.223 0.061 0.000 2.209 454 L HA -0.065 4.278 4.340 0.004 0.000 0.207 454 L C 2.212 179.101 176.870 0.031 0.000 1.094 454 L CA 1.117 56.003 54.840 0.076 0.000 0.790 454 L CB -0.530 41.549 42.059 0.034 0.000 0.932 454 L HN 0.400 nan 8.230 nan 0.000 0.447 455 N N -0.613 118.081 118.700 -0.010 0.000 2.290 455 N HA -0.108 4.634 4.740 0.004 0.000 0.179 455 N C 1.867 177.321 175.510 -0.093 0.000 1.016 455 N CA 1.048 54.060 53.050 -0.063 0.000 0.871 455 N CB 0.178 38.621 38.487 -0.074 0.000 0.987 455 N HN -0.007 nan 8.380 nan 0.000 0.431 456 S N -1.364 114.297 115.700 -0.064 0.000 2.402 456 S HA 0.028 4.500 4.470 0.004 0.000 0.229 456 S C 1.474 176.010 174.600 -0.105 0.000 1.021 456 S CA 1.197 59.340 58.200 -0.096 0.000 0.974 456 S CB -0.281 62.874 63.200 -0.075 0.000 0.800 456 S HN 0.576 nan 8.310 nan 0.000 0.484 457 G N -0.077 108.671 108.800 -0.087 0.000 3.575 457 G HA2 0.237 4.199 3.960 0.004 0.000 0.273 457 G HA3 0.237 4.199 3.960 0.004 0.000 0.273 457 G C 0.810 175.622 174.900 -0.147 0.000 1.053 457 G CA -0.158 44.876 45.100 -0.112 0.000 0.803 457 G HN 0.332 nan 8.290 nan 0.000 0.528 458 V N -0.205 119.700 119.914 -0.015 0.000 3.041 458 V HA 0.008 4.130 4.120 0.004 0.000 0.260 458 V C 1.751 178.092 176.094 0.412 0.000 1.105 458 V CA 1.081 63.495 62.300 0.190 0.000 1.125 458 V CB -0.417 31.540 31.823 0.224 0.000 0.730 458 V HN 0.449 nan 8.190 nan 0.000 0.479 459 Y N 0.730 121.060 120.300 0.049 0.000 2.523 459 Y HA 0.134 4.686 4.550 0.004 0.000 0.279 459 Y C 2.335 178.265 175.900 0.051 0.000 1.139 459 Y CA 0.845 58.995 58.100 0.083 0.000 1.296 459 Y CB -0.689 37.815 38.460 0.072 0.000 1.045 459 Y HN 0.486 nan 8.280 nan 0.000 0.538 460 T N -3.323 111.313 114.554 0.136 0.000 3.134 460 T HA 0.205 4.557 4.350 0.004 0.000 0.260 460 T C 0.111 174.788 174.700 -0.037 0.000 1.027 460 T CA -0.285 61.870 62.100 0.093 0.000 0.913 460 T CB -1.001 67.956 68.868 0.149 0.000 1.046 460 T HN -0.107 nan 8.240 nan 0.000 0.553 461 F N 2.388 122.312 119.950 -0.043 0.000 2.578 461 F HA 0.248 4.777 4.527 0.005 0.000 0.381 461 F C 1.543 177.320 175.800 -0.039 0.000 1.069 461 F CA -1.107 56.779 58.000 -0.189 0.000 1.231 461 F CB 0.231 39.145 39.000 -0.143 0.000 1.086 461 F HN -0.018 nan 8.300 nan 0.000 0.564 462 L N 1.427 122.744 121.223 0.158 0.000 1.892 462 L HA -0.181 4.162 4.340 0.004 0.000 0.233 462 L C 1.858 178.781 176.870 0.089 0.000 1.090 462 L CA 0.973 55.879 54.840 0.109 0.000 0.821 462 L CB -1.515 40.599 42.059 0.091 0.000 0.896 462 L HN 0.568 nan 8.230 nan 0.000 0.428 463 S N -1.259 114.480 115.700 0.066 0.000 3.100 463 S HA -0.015 4.458 4.470 0.004 0.000 0.261 463 S C 0.593 175.212 174.600 0.032 0.000 1.474 463 S CA 0.592 58.811 58.200 0.032 0.000 1.069 463 S CB 0.026 63.230 63.200 0.006 0.000 0.856 463 S HN 0.456 nan 8.310 nan 0.000 0.503 464 S N 0.184 115.888 115.700 0.007 0.000 2.631 464 S HA 0.159 4.632 4.470 0.004 0.000 0.159 464 S C -0.358 174.233 174.600 -0.015 0.000 0.896 464 S CA -0.335 57.865 58.200 0.000 0.000 1.022 464 S CB 0.156 63.361 63.200 0.008 0.000 1.722 464 S HN 0.929 nan 8.310 nan 0.000 0.520 465 T N -0.273 114.265 114.554 -0.028 0.000 2.701 465 T HA 0.401 4.753 4.350 0.004 0.000 0.303 465 T C 1.413 176.091 174.700 -0.036 0.000 1.030 465 T CA -0.539 61.540 62.100 -0.034 0.000 1.010 465 T CB 0.365 69.205 68.868 -0.046 0.000 1.007 465 T HN 0.099 nan 8.240 nan 0.000 0.532 466 L N 0.592 121.794 121.223 -0.034 0.000 2.017 466 L HA 0.016 4.358 4.340 0.004 0.000 0.208 466 L C 2.693 179.537 176.870 -0.044 0.000 1.073 466 L CA 1.957 56.777 54.840 -0.033 0.000 0.745 466 L CB -1.111 40.930 42.059 -0.029 0.000 0.894 466 L HN 0.906 nan 8.230 nan 0.000 0.432 467 K N -1.196 119.172 120.400 -0.054 0.000 2.032 467 K HA -0.226 4.097 4.320 0.004 0.000 0.209 467 K C 2.345 178.889 176.600 -0.094 0.000 1.048 467 K CA 1.738 57.983 56.287 -0.070 0.000 0.927 467 K CB -0.353 32.104 32.500 -0.071 0.000 0.712 467 K HN 0.452 nan 8.250 nan 0.000 0.441 468 S N 0.664 116.304 115.700 -0.100 0.000 2.370 468 S HA -0.127 4.346 4.470 0.004 0.000 0.226 468 S C 2.018 176.550 174.600 -0.113 0.000 1.033 468 S CA 1.216 59.328 58.200 -0.146 0.000 1.011 468 S CB -0.304 62.831 63.200 -0.108 0.000 0.852 468 S HN 0.369 nan 8.310 nan 0.000 0.457 469 L N 0.791 121.979 121.223 -0.058 0.000 2.017 469 L HA -0.092 4.250 4.340 0.004 0.000 0.208 469 L C 2.805 179.666 176.870 -0.016 0.000 1.073 469 L CA 1.811 56.637 54.840 -0.024 0.000 0.745 469 L CB -0.665 41.385 42.059 -0.015 0.000 0.894 469 L HN 0.375 nan 8.230 nan 0.000 0.432 470 E N -0.205 119.977 120.200 -0.030 0.000 2.085 470 E HA -0.216 4.136 4.350 0.004 0.000 0.194 470 E C 2.210 178.802 176.600 -0.013 0.000 0.994 470 E CA 1.144 57.532 56.400 -0.019 0.000 0.801 470 E CB 0.028 29.705 29.700 -0.039 0.000 0.743 470 E HN 0.421 nan 8.360 nan 0.000 0.453 471 E N 0.869 121.025 120.200 -0.072 0.000 2.051 471 E HA -0.192 4.161 4.350 0.004 0.000 0.192 471 E C 1.980 178.574 176.600 -0.009 0.000 0.991 471 E CA 0.938 57.286 56.400 -0.087 0.000 0.799 471 E CB -0.113 29.437 29.700 -0.250 0.000 0.748 471 E HN 0.259 nan 8.360 nan 0.000 0.449 472 K N 0.750 121.140 120.400 -0.018 0.000 2.063 472 K HA -0.193 4.130 4.320 0.004 0.000 0.208 472 K C 1.977 178.680 176.600 0.172 0.000 1.048 472 K CA 1.557 57.903 56.287 0.099 0.000 0.928 472 K CB -0.233 32.354 32.500 0.146 0.000 0.713 472 K HN 0.058 nan 8.250 nan 0.000 0.442 473 D N 0.428 120.909 120.400 0.134 0.000 2.117 473 D HA -0.208 4.435 4.640 0.004 0.000 0.197 473 D C 1.991 178.377 176.300 0.143 0.000 0.987 473 D CA 1.142 55.227 54.000 0.142 0.000 0.829 473 D CB -0.002 40.851 40.800 0.088 0.000 0.961 473 D HN 0.276 nan 8.370 nan 0.000 0.460 474 H N 0.191 119.280 119.070 0.031 0.000 2.357 474 H HA -0.063 4.495 4.556 0.004 0.000 0.301 474 H C 2.284 177.625 175.328 0.021 0.000 1.082 474 H CA 1.237 57.294 56.048 0.015 0.000 1.342 474 H CB -0.187 29.564 29.762 -0.018 0.000 1.389 474 H HN 0.236 nan 8.280 nan 0.000 0.511 475 I N 0.323 120.877 120.570 -0.027 0.000 2.163 475 I HA -0.299 3.873 4.170 0.004 0.000 0.243 475 I C 2.337 178.375 176.117 -0.132 0.000 1.085 475 I CA 1.591 62.824 61.300 -0.112 0.000 1.347 475 I CB -0.441 37.535 38.000 -0.040 0.000 1.044 475 I HN 0.333 nan 8.210 nan 0.000 0.408 476 H N -0.144 118.939 119.070 0.021 0.000 2.423 476 H HA -0.031 4.528 4.556 0.005 0.000 0.297 476 H C 2.390 177.709 175.328 -0.015 0.000 1.075 476 H CA 0.900 56.966 56.048 0.030 0.000 1.342 476 H CB 0.128 29.926 29.762 0.060 0.000 1.395 476 H HN 0.141 nan 8.280 nan 0.000 0.530 477 R N -0.081 120.450 120.500 0.052 0.000 2.081 477 R HA -0.104 4.238 4.340 0.004 0.000 0.235 477 R C 2.151 178.406 176.300 -0.076 0.000 1.131 477 R CA 1.343 57.434 56.100 -0.015 0.000 0.960 477 R CB -0.221 30.059 30.300 -0.033 0.000 0.856 477 R HN 0.186 nan 8.270 nan 0.000 0.436 478 V N 1.470 121.276 119.914 -0.179 0.000 2.358 478 V HA -0.212 3.911 4.120 0.004 0.000 0.246 478 V C 2.354 178.405 176.094 -0.072 0.000 1.047 478 V CA 1.454 63.657 62.300 -0.162 0.000 1.035 478 V CB -0.397 31.278 31.823 -0.246 0.000 0.658 478 V HN 0.271 nan 8.190 nan 0.000 0.452 479 L N -0.121 121.076 121.223 -0.044 0.000 2.042 479 L HA -0.239 4.104 4.340 0.004 0.000 0.210 479 L C 2.407 179.289 176.870 0.021 0.000 1.076 479 L CA 1.749 56.589 54.840 0.001 0.000 0.749 479 L CB -0.749 41.333 42.059 0.038 0.000 0.893 479 L HN 0.332 nan 8.230 nan 0.000 0.432 480 D N -0.130 120.289 120.400 0.033 0.000 2.133 480 D HA -0.230 4.412 4.640 0.004 0.000 0.195 480 D C 2.113 178.419 176.300 0.011 0.000 0.997 480 D CA 1.291 55.309 54.000 0.029 0.000 0.840 480 D CB -0.053 40.765 40.800 0.030 0.000 0.947 480 D HN 0.136 nan 8.370 nan 0.000 0.452 481 K N 0.781 121.177 120.400 -0.006 0.000 2.097 481 K HA -0.007 4.315 4.320 0.004 0.000 0.205 481 K C 1.962 178.557 176.600 -0.008 0.000 1.050 481 K CA 0.787 57.067 56.287 -0.012 0.000 0.938 481 K CB -0.417 32.068 32.500 -0.026 0.000 0.718 481 K HN 0.132 nan 8.250 nan 0.000 0.442 482 I N 0.623 121.186 120.570 -0.011 0.000 2.394 482 I HA -0.222 3.951 4.170 0.004 0.000 0.251 482 I C 1.779 177.900 176.117 0.007 0.000 1.136 482 I CA 1.298 62.593 61.300 -0.008 0.000 1.425 482 I CB -0.448 37.541 38.000 -0.018 0.000 1.079 482 I HN 0.188 nan 8.210 nan 0.000 0.425 483 T N 0.190 114.753 114.554 0.014 0.000 2.708 483 T HA -0.168 4.185 4.350 0.004 0.000 0.266 483 T C 1.504 176.223 174.700 0.032 0.000 1.037 483 T CA 1.588 63.703 62.100 0.025 0.000 1.146 483 T CB -0.335 68.552 68.868 0.032 0.000 0.865 483 T HN 0.307 nan 8.240 nan 0.000 0.435 484 D N 1.042 121.459 120.400 0.028 0.000 2.158 484 D HA -0.084 4.558 4.640 0.004 0.000 0.197 484 D C 2.244 178.581 176.300 0.061 0.000 0.995 484 D CA 1.241 55.263 54.000 0.036 0.000 0.846 484 D CB -0.628 40.181 40.800 0.016 0.000 0.941 484 D HN 0.359 nan 8.370 nan 0.000 0.456 485 T N 0.869 115.452 114.554 0.049 0.000 2.737 485 T HA -0.027 4.326 4.350 0.004 0.000 0.265 485 T C 2.258 177.015 174.700 0.095 0.000 1.038 485 T CA 0.382 62.531 62.100 0.081 0.000 1.144 485 T CB -0.255 68.637 68.868 0.039 0.000 0.866 485 T HN 0.114 nan 8.240 nan 0.000 0.434 486 L N 0.550 121.801 121.223 0.047 0.000 2.042 486 L HA -0.080 4.263 4.340 0.004 0.000 0.210 486 L C 2.429 179.319 176.870 0.033 0.000 1.076 486 L CA 0.887 55.742 54.840 0.025 0.000 0.749 486 L CB -0.466 41.599 42.059 0.011 0.000 0.893 486 L HN 0.245 nan 8.230 nan 0.000 0.432 487 I N -0.712 119.892 120.570 0.055 0.000 2.315 487 I HA -0.272 3.901 4.170 0.004 0.000 0.248 487 I C 2.506 178.659 176.117 0.061 0.000 1.117 487 I CA 1.473 62.805 61.300 0.053 0.000 1.404 487 I CB -1.129 36.909 38.000 0.062 0.000 1.071 487 I HN 0.385 nan 8.210 nan 0.000 0.419 488 H N 1.412 120.484 119.070 0.004 0.000 2.353 488 H HA -0.116 4.443 4.556 0.005 0.000 0.300 488 H C 2.166 177.494 175.328 0.000 0.000 1.090 488 H CA 1.695 57.745 56.048 0.003 0.000 1.327 488 H CB -0.276 29.486 29.762 0.001 0.000 1.383 488 H HN 0.206 nan 8.280 nan 0.000 0.508 489 L N -0.436 120.685 121.223 -0.171 0.000 2.046 489 L HA -0.195 4.148 4.340 0.004 0.000 0.208 489 L C 2.662 179.429 176.870 -0.172 0.000 1.077 489 L CA 1.704 56.411 54.840 -0.222 0.000 0.747 489 L CB -0.383 41.632 42.059 -0.074 0.000 0.896 489 L HN 0.393 nan 8.230 nan 0.000 0.432 490 M N -0.896 118.646 119.600 -0.095 0.000 2.175 490 M HA -0.136 4.347 4.480 0.004 0.000 0.264 490 M C 2.500 178.756 176.300 -0.074 0.000 1.063 490 M CA 1.649 56.909 55.300 -0.067 0.000 1.119 490 M CB -0.538 32.041 32.600 -0.035 0.000 1.377 490 M HN 0.301 nan 8.290 nan 0.000 0.415 491 A N 1.404 124.176 122.820 -0.080 0.000 1.898 491 A HA -0.197 4.126 4.320 0.004 0.000 0.216 491 A C 2.141 179.674 177.584 -0.085 0.000 1.181 491 A CA 1.995 53.997 52.037 -0.058 0.000 0.620 491 A CB -0.662 18.328 19.000 -0.017 0.000 0.819 491 A HN 0.536 nan 8.150 nan 0.000 0.442 492 K N 0.155 120.452 120.400 -0.171 0.000 2.103 492 K HA -0.050 4.273 4.320 0.004 0.000 0.207 492 K C 1.713 178.256 176.600 -0.095 0.000 1.048 492 K CA 1.695 57.885 56.287 -0.162 0.000 0.930 492 K CB -0.392 31.935 32.500 -0.289 0.000 0.716 492 K HN 0.277 nan 8.250 nan 0.000 0.444 493 A N 0.086 122.853 122.820 -0.089 0.000 2.167 493 A HA 0.243 4.566 4.320 0.004 0.000 0.214 493 A C 1.552 179.111 177.584 -0.041 0.000 1.151 493 A CA 0.691 52.693 52.037 -0.058 0.000 0.735 493 A CB -0.478 18.488 19.000 -0.055 0.000 0.802 493 A HN 0.714 nan 8.150 nan 0.000 0.467 494 G N -1.256 107.519 108.800 -0.041 0.000 2.131 494 G HA2 -0.167 3.795 3.960 0.004 0.000 0.223 494 G HA3 -0.167 3.795 3.960 0.004 0.000 0.223 494 G C 0.032 174.916 174.900 -0.026 0.000 0.990 494 G CA 0.058 45.141 45.100 -0.028 0.000 0.671 494 G HN 0.386 nan 8.290 nan 0.000 0.521 495 L N 1.642 122.846 121.223 -0.032 0.000 2.452 495 L HA 0.435 4.777 4.340 0.004 0.000 0.267 495 L C 1.684 178.537 176.870 -0.027 0.000 1.188 495 L CA 0.180 55.001 54.840 -0.033 0.000 0.821 495 L CB 0.373 42.408 42.059 -0.041 0.000 1.102 495 L HN 0.427 nan 8.230 nan 0.000 0.470 496 T N -1.350 113.186 114.554 -0.030 0.000 2.788 496 T HA 0.111 4.464 4.350 0.004 0.000 0.287 496 T C 1.199 175.887 174.700 -0.020 0.000 1.007 496 T CA -0.828 61.260 62.100 -0.020 0.000 1.005 496 T CB 1.030 69.886 68.868 -0.020 0.000 1.012 496 T HN 0.359 nan 8.240 nan 0.000 0.530 497 L N 0.684 121.913 121.223 0.010 0.000 2.034 497 L HA -0.166 4.176 4.340 0.004 0.000 0.217 497 L C 2.930 179.823 176.870 0.039 0.000 1.077 497 L CA 1.918 56.788 54.840 0.049 0.000 0.769 497 L CB -1.377 40.729 42.059 0.077 0.000 0.890 497 L HN 0.910 nan 8.230 nan 0.000 0.435 498 Q N -1.320 118.467 119.800 -0.021 0.000 2.050 498 Q HA -0.246 4.096 4.340 0.004 0.000 0.202 498 Q C 2.172 177.883 176.000 -0.482 0.000 0.980 498 Q CA 1.794 57.464 55.803 -0.222 0.000 0.840 498 Q CB 0.006 28.709 28.738 -0.058 0.000 0.898 498 Q HN 0.623 nan 8.270 nan 0.000 0.424 499 Q N -0.253 119.412 119.800 -0.225 0.000 2.170 499 Q HA -0.207 4.136 4.340 0.004 0.000 0.203 499 Q C 2.056 177.949 176.000 -0.178 0.000 0.976 499 Q CA 1.365 57.058 55.803 -0.184 0.000 0.858 499 Q CB 0.052 28.733 28.738 -0.094 0.000 0.907 499 Q HN 0.445 nan 8.270 nan 0.000 0.433 500 Q N -0.239 119.480 119.800 -0.135 0.000 2.020 500 Q HA -0.199 4.144 4.340 0.004 0.000 0.202 500 Q C 2.192 178.172 176.000 -0.032 0.000 0.982 500 Q CA 1.665 57.435 55.803 -0.054 0.000 0.838 500 Q CB -0.310 28.430 28.738 0.004 0.000 0.899 500 Q HN 0.695 nan 8.270 nan 0.000 0.423 501 H N -0.037 119.040 119.070 0.011 0.000 2.389 501 H HA -0.037 4.521 4.556 0.004 0.000 0.299 501 H C 1.650 176.987 175.328 0.016 0.000 1.081 501 H CA 1.112 57.169 56.048 0.014 0.000 1.345 501 H CB -0.076 29.695 29.762 0.014 0.000 1.393 501 H HN 0.318 nan 8.280 nan 0.000 0.520 502 Q N 0.774 120.405 119.800 -0.281 0.000 2.050 502 Q HA -0.120 4.223 4.340 0.004 0.000 0.202 502 Q C 2.615 178.600 176.000 -0.024 0.000 0.980 502 Q CA 1.328 57.074 55.803 -0.094 0.000 0.840 502 Q CB -0.065 28.575 28.738 -0.164 0.000 0.898 502 Q HN 0.434 nan 8.270 nan 0.000 0.424 503 R N 0.537 121.011 120.500 -0.044 0.000 2.092 503 R HA -0.150 4.193 4.340 0.004 0.000 0.231 503 R C 2.290 178.601 176.300 0.018 0.000 1.119 503 R CA 0.795 56.889 56.100 -0.010 0.000 0.970 503 R CB -0.189 30.098 30.300 -0.021 0.000 0.864 503 R HN 0.210 nan 8.270 nan 0.000 0.440 504 L N 0.673 121.913 121.223 0.029 0.000 2.012 504 L HA -0.116 4.227 4.340 0.004 0.000 0.210 504 L C 2.232 179.135 176.870 0.056 0.000 1.073 504 L CA 2.273 57.139 54.840 0.044 0.000 0.748 504 L CB -0.675 41.421 42.059 0.061 0.000 0.891 504 L HN 0.200 nan 8.230 nan 0.000 0.431 505 A N -1.103 121.759 122.820 0.070 0.000 1.902 505 A HA -0.267 4.056 4.320 0.004 0.000 0.217 505 A C 2.186 179.811 177.584 0.069 0.000 1.181 505 A CA 1.853 53.933 52.037 0.073 0.000 0.623 505 A CB -0.643 18.409 19.000 0.087 0.000 0.818 505 A HN 0.661 nan 8.150 nan 0.000 0.443 506 Q N -0.310 119.527 119.800 0.062 0.000 2.061 506 Q HA -0.125 4.217 4.340 0.004 0.000 0.204 506 Q C 2.084 178.139 176.000 0.091 0.000 0.984 506 Q CA 1.695 57.540 55.803 0.069 0.000 0.846 506 Q CB -0.384 28.386 28.738 0.054 0.000 0.902 506 Q HN 0.682 nan 8.270 nan 0.000 0.421 507 L N 0.052 121.322 121.223 0.078 0.000 2.046 507 L HA -0.209 4.133 4.340 0.004 0.000 0.208 507 L C 2.255 179.186 176.870 0.102 0.000 1.077 507 L CA 1.001 55.894 54.840 0.089 0.000 0.747 507 L CB -0.384 41.697 42.059 0.038 0.000 0.896 507 L HN 0.291 nan 8.230 nan 0.000 0.432 508 L N -0.766 120.504 121.223 0.078 0.000 2.156 508 L HA -0.177 4.166 4.340 0.004 0.000 0.208 508 L C 2.429 179.350 176.870 0.085 0.000 1.095 508 L CA 0.807 55.689 54.840 0.069 0.000 0.770 508 L CB -0.277 41.814 42.059 0.053 0.000 0.914 508 L HN 0.295 nan 8.230 nan 0.000 0.439 509 L N -0.392 120.891 121.223 0.101 0.000 2.201 509 L HA -0.180 4.163 4.340 0.004 0.000 0.212 509 L C 2.396 179.396 176.870 0.216 0.000 1.105 509 L CA 1.037 55.950 54.840 0.122 0.000 0.775 509 L CB -0.244 41.888 42.059 0.122 0.000 0.913 509 L HN 0.261 nan 8.230 nan 0.000 0.440 510 I N -0.182 120.523 120.570 0.225 0.000 2.454 510 I HA -0.297 3.876 4.170 0.004 0.000 0.254 510 I C 2.266 178.528 176.117 0.241 0.000 1.156 510 I CA 1.055 62.522 61.300 0.278 0.000 1.433 510 I CB -0.122 38.041 38.000 0.272 0.000 1.082 510 I HN 0.262 nan 8.210 nan 0.000 0.432 511 L N -0.098 121.222 121.223 0.162 0.000 2.201 511 L HA -0.177 4.165 4.340 0.004 0.000 0.212 511 L C 2.693 179.596 176.870 0.056 0.000 1.105 511 L CA 1.263 56.164 54.840 0.101 0.000 0.775 511 L CB -0.669 41.425 42.059 0.058 0.000 0.913 511 L HN 0.315 nan 8.230 nan 0.000 0.440 512 S N -0.505 115.213 115.700 0.030 0.000 2.402 512 S HA -0.198 4.275 4.470 0.004 0.000 0.229 512 S C 1.811 176.341 174.600 -0.117 0.000 1.021 512 S CA 1.073 59.228 58.200 -0.075 0.000 0.974 512 S CB -0.229 62.884 63.200 -0.145 0.000 0.800 512 S HN 0.526 nan 8.310 nan 0.000 0.484 513 H N 0.678 119.758 119.070 0.017 0.000 2.428 513 H HA 0.233 4.791 4.556 0.004 0.000 0.296 513 H C 1.948 177.304 175.328 0.046 0.000 1.062 513 H CA 1.630 57.697 56.048 0.031 0.000 1.350 513 H CB -0.180 29.577 29.762 -0.009 0.000 1.403 513 H HN 0.383 nan 8.280 nan 0.000 0.533 514 I N 0.137 120.787 120.570 0.132 0.000 2.353 514 I HA -0.199 3.974 4.170 0.004 0.000 0.248 514 I C 2.507 178.636 176.117 0.020 0.000 1.119 514 I CA 0.832 62.168 61.300 0.061 0.000 1.417 514 I CB -0.051 37.985 38.000 0.059 0.000 1.078 514 I HN 0.102 nan 8.210 nan 0.000 0.421 515 R N 0.610 121.119 120.500 0.015 0.000 2.091 515 R HA -0.262 4.081 4.340 0.004 0.000 0.238 515 R C 2.373 178.674 176.300 0.002 0.000 1.136 515 R CA 1.836 57.926 56.100 -0.018 0.000 0.959 515 R CB -0.684 29.599 30.300 -0.027 0.000 0.856 515 R HN 0.359 nan 8.270 nan 0.000 0.437 516 H N -0.297 118.738 119.070 -0.058 0.000 2.319 516 H HA -0.082 4.477 4.556 0.004 0.000 0.299 516 H C 1.832 177.140 175.328 -0.033 0.000 1.092 516 H CA 2.622 58.642 56.048 -0.048 0.000 1.302 516 H CB -0.131 29.601 29.762 -0.050 0.000 1.373 516 H HN 0.198 nan 8.280 nan 0.000 0.497 517 M N -1.122 118.447 119.600 -0.052 0.000 2.117 517 M HA -0.183 4.300 4.480 0.004 0.000 0.262 517 M C 2.656 178.882 176.300 -0.123 0.000 1.065 517 M CA 1.686 56.927 55.300 -0.098 0.000 1.114 517 M CB -0.249 32.335 32.600 -0.026 0.000 1.361 517 M HN 0.308 nan 8.290 nan 0.000 0.408 518 S N 0.679 116.306 115.700 -0.121 0.000 2.356 518 S HA -0.158 4.315 4.470 0.004 0.000 0.223 518 S C 1.646 176.147 174.600 -0.165 0.000 1.032 518 S CA 1.611 59.707 58.200 -0.173 0.000 1.005 518 S CB -0.295 62.782 63.200 -0.204 0.000 0.867 518 S HN 0.439 nan 8.310 nan 0.000 0.449 519 N N 1.382 119.993 118.700 -0.148 0.000 2.084 519 N HA -0.044 4.699 4.740 0.004 0.000 0.190 519 N C 1.695 177.131 175.510 -0.123 0.000 1.030 519 N CA 1.070 54.044 53.050 -0.127 0.000 0.849 519 N CB -0.357 38.068 38.487 -0.104 0.000 1.012 519 N HN 0.351 nan 8.380 nan 0.000 0.423 520 K N 0.473 120.758 120.400 -0.190 0.000 2.097 520 K HA 0.025 4.348 4.320 0.004 0.000 0.205 520 K C 2.029 178.605 176.600 -0.039 0.000 1.050 520 K CA 0.901 57.098 56.287 -0.149 0.000 0.938 520 K CB -0.885 31.463 32.500 -0.253 0.000 0.718 520 K HN 0.267 nan 8.250 nan 0.000 0.442 521 G N 0.967 109.741 108.800 -0.043 0.000 2.408 521 G HA2 -0.192 3.771 3.960 0.004 0.000 0.217 521 G HA3 -0.192 3.771 3.960 0.004 0.000 0.217 521 G C 1.534 176.477 174.900 0.073 0.000 1.150 521 G CA 0.374 45.497 45.100 0.038 0.000 0.776 521 G HN 0.098 nan 8.290 nan 0.000 0.542 522 M N 0.555 120.155 119.600 0.001 0.000 2.117 522 M HA 0.007 4.490 4.480 0.004 0.000 0.262 522 M C 2.304 178.667 176.300 0.104 0.000 1.065 522 M CA 0.974 56.301 55.300 0.045 0.000 1.114 522 M CB -1.078 31.514 32.600 -0.014 0.000 1.361 522 M HN 0.337 nan 8.290 nan 0.000 0.408 523 E N -0.736 119.508 120.200 0.073 0.000 2.085 523 E HA -0.247 4.106 4.350 0.004 0.000 0.194 523 E C 2.100 178.805 176.600 0.176 0.000 0.994 523 E CA 1.155 57.624 56.400 0.114 0.000 0.801 523 E CB -0.271 29.470 29.700 0.068 0.000 0.743 523 E HN 0.576 nan 8.360 nan 0.000 0.453 524 H N 0.707 119.813 119.070 0.061 0.000 2.333 524 H HA -0.046 4.513 4.556 0.004 0.000 0.302 524 H C 2.293 177.664 175.328 0.073 0.000 1.075 524 H CA 0.971 57.051 56.048 0.054 0.000 1.348 524 H CB 0.042 29.822 29.762 0.031 0.000 1.393 524 H HN 0.110 nan 8.280 nan 0.000 0.509 525 L N 0.219 121.482 121.223 0.065 0.000 2.042 525 L HA -0.226 4.116 4.340 0.004 0.000 0.210 525 L C 1.209 178.107 176.870 0.047 0.000 1.076 525 L CA 0.822 55.682 54.840 0.033 0.000 0.749 525 L CB -0.562 41.593 42.059 0.160 0.000 0.893 525 L HN 0.262 nan 8.230 nan 0.000 0.432 526 Y N 1.382 121.679 120.300 -0.006 0.000 2.604 526 Y HA 0.045 4.598 4.550 0.004 0.000 0.341 526 Y C 0.659 176.541 175.900 -0.029 0.000 1.249 526 Y CA 0.012 58.112 58.100 0.001 0.000 1.926 526 Y CB -0.361 38.114 38.460 0.024 0.000 1.941 526 Y HN 0.228 nan 8.280 nan 0.000 0.426 527 S N 1.870 117.428 115.700 -0.238 0.000 4.521 527 S HA 0.165 4.638 4.470 0.004 0.000 0.057 527 S C -0.744 173.739 174.600 -0.195 0.000 0.857 527 S CA -0.648 57.409 58.200 -0.238 0.000 0.925 527 S CB -1.428 61.687 63.200 -0.142 0.000 0.556 527 S HN 0.404 nan 8.310 nan 0.000 0.783 528 M N 1.584 121.078 119.600 -0.177 0.000 2.622 528 M HA 0.449 4.932 4.480 0.004 0.000 0.276 528 M C 0.733 176.973 176.300 -0.099 0.000 1.265 528 M CA -0.747 54.471 55.300 -0.138 0.000 0.850 528 M CB 2.016 34.521 32.600 -0.158 0.000 1.720 528 M HN 0.163 nan 8.290 nan 0.000 0.465 529 K N -0.281 120.072 120.400 -0.078 0.000 2.044 529 K HA -0.170 4.152 4.320 0.004 0.000 0.210 529 K C 1.274 177.851 176.600 -0.038 0.000 1.049 529 K CA 1.984 58.238 56.287 -0.056 0.000 0.927 529 K CB -0.673 31.798 32.500 -0.049 0.000 0.713 529 K HN 0.754 nan 8.250 nan 0.000 0.443 530 C N 0.943 120.225 119.300 -0.031 0.000 4.875 530 C HA -0.289 4.174 4.460 0.004 0.000 0.287 530 C C 0.657 175.645 174.990 -0.002 0.000 2.151 530 C CA 2.170 61.185 59.018 -0.006 0.000 2.104 530 C CB -1.242 26.507 27.740 0.016 0.000 2.831 530 C HN 0.927 nan 8.230 nan 0.000 0.273 531 K N -0.304 120.097 120.400 0.003 0.000 2.726 531 K HA 0.140 4.463 4.320 0.004 0.000 0.301 531 K C -1.105 175.500 176.600 0.009 0.000 1.202 531 K CA 0.381 56.666 56.287 -0.003 0.000 1.074 531 K CB -0.439 32.053 32.500 -0.013 0.000 1.395 531 K HN 0.691 nan 8.250 nan 0.000 0.428 532 N N 2.806 121.513 118.700 0.011 0.000 2.475 532 N HA 0.163 4.906 4.740 0.004 0.000 0.272 532 N C -1.308 174.215 175.510 0.022 0.000 1.482 532 N CA -0.264 52.804 53.050 0.030 0.000 0.863 532 N CB 1.170 39.693 38.487 0.060 0.000 1.400 532 N HN 0.170 nan 8.380 nan 0.000 0.489 533 V N 1.571 121.489 119.914 0.007 0.000 2.583 533 V HA 0.223 4.346 4.120 0.004 0.000 0.287 533 V C 0.440 176.538 176.094 0.007 0.000 1.051 533 V CA -0.396 61.907 62.300 0.007 0.000 1.010 533 V CB 1.321 33.144 31.823 0.000 0.000 0.988 533 V HN 0.028 nan 8.190 nan 0.000 0.478 534 V N 5.437 125.361 119.914 0.016 0.000 3.726 534 V HA -0.145 3.978 4.120 0.004 0.000 0.523 534 V C -2.106 174.005 176.094 0.028 0.000 0.682 534 V CA -0.750 61.564 62.300 0.023 0.000 2.072 534 V CB -0.950 30.883 31.823 0.016 0.000 2.478 534 V HN 0.895 nan 8.190 nan 0.000 0.514 535 P HA 0.071 nan 4.420 nan 0.000 0.267 535 P C 0.679 178.016 177.300 0.063 0.000 1.201 535 P CA -0.245 62.895 63.100 0.066 0.000 0.775 535 P CB 0.473 32.226 31.700 0.089 0.000 0.854 536 L N 2.964 124.221 121.223 0.057 0.000 2.131 536 L HA -0.164 4.179 4.340 0.004 0.000 0.210 536 L C 2.089 178.994 176.870 0.057 0.000 1.092 536 L CA 1.703 56.547 54.840 0.007 0.000 0.759 536 L CB -1.484 40.560 42.059 -0.024 0.000 0.903 536 L HN 0.373 nan 8.230 nan 0.000 0.435 537 Y N 0.755 121.066 120.300 0.017 0.000 2.097 537 Y HA -0.308 4.245 4.550 0.005 0.000 0.282 537 Y C 2.262 178.182 175.900 0.034 0.000 1.152 537 Y CA 2.285 60.410 58.100 0.041 0.000 1.136 537 Y CB -0.286 38.216 38.460 0.070 0.000 0.975 537 Y HN 0.367 nan 8.280 nan 0.000 0.498 538 D N 0.084 120.635 120.400 0.251 0.000 2.178 538 D HA -0.185 4.458 4.640 0.004 0.000 0.201 538 D C 2.093 178.411 176.300 0.030 0.000 0.980 538 D CA 1.382 55.474 54.000 0.153 0.000 0.842 538 D CB -0.613 40.273 40.800 0.144 0.000 0.948 538 D HN 0.435 nan 8.370 nan 0.000 0.472 539 L N 0.318 121.542 121.223 0.002 0.000 2.131 539 L HA -0.003 4.340 4.340 0.004 0.000 0.206 539 L C 2.136 178.967 176.870 -0.065 0.000 1.087 539 L CA 1.030 55.849 54.840 -0.034 0.000 0.767 539 L CB -0.303 41.726 42.059 -0.050 0.000 0.917 539 L HN -0.061 nan 8.230 nan 0.000 0.441 540 L N -1.098 120.069 121.223 -0.093 0.000 2.046 540 L HA -0.228 4.114 4.340 0.004 0.000 0.208 540 L C 2.522 179.319 176.870 -0.123 0.000 1.077 540 L CA 1.238 56.012 54.840 -0.110 0.000 0.747 540 L CB -0.643 41.333 42.059 -0.138 0.000 0.896 540 L HN 0.352 nan 8.230 nan 0.000 0.432 541 L N -0.214 120.901 121.223 -0.181 0.000 1.989 541 L HA -0.239 4.104 4.340 0.004 0.000 0.211 541 L C 2.638 179.467 176.870 -0.068 0.000 1.071 541 L CA 1.782 56.529 54.840 -0.154 0.000 0.749 541 L CB -0.599 41.373 42.059 -0.146 0.000 0.890 541 L HN 0.180 nan 8.230 nan 0.000 0.431 542 E N -0.541 119.632 120.200 -0.045 0.000 2.068 542 E HA -0.323 4.030 4.350 0.004 0.000 0.207 542 E C 2.231 178.804 176.600 -0.046 0.000 1.032 542 E CA 2.311 58.693 56.400 -0.031 0.000 0.839 542 E CB -0.403 29.284 29.700 -0.022 0.000 0.758 542 E HN 0.544 nan 8.360 nan 0.000 0.457 543 M N -0.234 119.336 119.600 -0.050 0.000 2.086 543 M HA -0.172 4.311 4.480 0.004 0.000 0.261 543 M C 2.489 178.762 176.300 -0.044 0.000 1.067 543 M CA 1.255 56.525 55.300 -0.050 0.000 1.116 543 M CB -0.185 32.389 32.600 -0.045 0.000 1.348 543 M HN 0.079 nan 8.290 nan 0.000 0.407 544 L N -0.761 120.442 121.223 -0.034 0.000 2.131 544 L HA -0.113 4.230 4.340 0.004 0.000 0.206 544 L C 1.035 177.886 176.870 -0.032 0.000 1.087 544 L CA 0.432 55.265 54.840 -0.012 0.000 0.767 544 L CB -0.349 41.715 42.059 0.009 0.000 0.917 544 L HN 0.162 nan 8.230 nan 0.000 0.441 545 D N 1.375 121.750 120.400 -0.042 0.000 2.671 545 D HA 0.167 4.810 4.640 0.004 0.000 0.228 545 D C 0.149 176.411 176.300 -0.063 0.000 1.102 545 D CA -0.020 53.958 54.000 -0.037 0.000 1.044 545 D CB 0.007 40.795 40.800 -0.020 0.000 1.113 545 D HN 0.146 nan 8.370 nan 0.000 0.480 546 A N 2.859 125.624 122.820 -0.092 0.000 2.302 546 A HA 0.414 4.737 4.320 0.004 0.000 0.285 546 A C 0.591 178.081 177.584 -0.157 0.000 1.105 546 A CA -0.651 51.269 52.037 -0.194 0.000 0.816 546 A CB 0.364 19.240 19.000 -0.208 0.000 1.067 546 A HN 0.679 nan 8.150 nan 0.000 0.489 547 H N -0.114 118.907 119.070 -0.082 0.000 2.408 547 H HA 0.470 5.027 4.556 0.002 0.000 0.345 547 H C -0.525 174.752 175.328 -0.085 0.000 1.547 547 H CA -0.557 55.441 56.048 -0.084 0.000 1.447 547 H CB 0.520 30.217 29.762 -0.109 0.000 1.686 547 H HN 0.659 nan 8.280 nan 0.000 0.625 548 R N 0.612 121.211 120.500 0.164 0.000 2.700 548 R HA 0.242 4.585 4.340 0.004 0.000 0.377 548 R C 1.232 177.606 176.300 0.124 0.000 1.130 548 R CA -0.168 55.996 56.100 0.107 0.000 1.055 548 R CB 0.155 30.486 30.300 0.052 0.000 1.387 548 R HN 0.445 nan 8.270 nan 0.000 0.580 549 L N -0.068 121.256 121.223 0.168 0.000 2.093 549 L HA -0.067 4.275 4.340 0.004 0.000 0.208 549 L C 1.178 178.159 176.870 0.185 0.000 1.085 549 L CA 1.366 56.218 54.840 0.021 0.000 0.755 549 L CB -0.346 41.510 42.059 -0.338 0.000 0.904 549 L HN 0.434 nan 8.230 nan 0.000 0.435 550 H N 0.044 119.220 119.070 0.177 0.000 2.708 550 H HA 0.358 4.915 4.556 0.003 0.000 0.309 550 H C 0.885 176.255 175.328 0.071 0.000 1.084 550 H CA -0.494 55.618 56.048 0.108 0.000 1.165 550 H CB 0.066 29.899 29.762 0.119 0.000 1.388 550 H HN 0.327 nan 8.280 nan 0.000 0.553 551 A N 0.000 122.919 122.820 0.165 0.000 2.254 551 A HA 0.000 4.323 4.320 0.004 0.000 0.244 551 A CA 0.000 52.096 52.037 0.099 0.000 0.836 551 A CB 0.000 19.042 19.000 0.071 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486