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 3iw4_1_B DATA FIRST_RESID 332 DATA SEQUENCE DRVKLTDFNF LMVLGKGSFG KVMLADRKGT EELYAIKILK KDVVIQDDDV DATA SEQUENCE ECTMVEKRVL ALLDKPPFLT QLHSCFQTVD RLYFVMEYVN GGDLMYHIQQ DATA SEQUENCE VGKFKEPQAV FYAAEISIGL FFLHKRGIIY RDLKLDNVML DSEGHIKIAD DATA SEQUENCE FGMCKEHMMX GVTTREFCGT PDYIAPEIIA YQPYGKSVDW WAYGVLLYEM DATA SEQUENCE LAGQPPFDGE DEDELFQSIM EHNVSYPKSL SKEAVSICKG LMTKHPAKRL DATA SEQUENCE GCGPEGERDV REHAFFRRID WEKLENREIQ PPFKPKVXXX XXXXFDKFFT DATA SEQUENCE RGQPVLXPPD QLVIANIDQS DFEGFXYVNP QFVHP 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 332 D HA 0.000 nan 4.640 nan 0.000 0.175 332 D C 0.000 176.301 176.300 0.002 0.000 2.045 332 D CA 0.000 54.009 54.000 0.014 0.000 0.868 332 D CB 0.000 40.853 40.800 0.089 0.000 0.688 333 R N 1.549 122.021 120.500 -0.047 0.000 2.539 333 R HA 0.668 5.005 4.340 -0.005 0.000 0.275 333 R C -0.513 175.742 176.300 -0.077 0.000 1.077 333 R CA -0.501 55.558 56.100 -0.068 0.000 1.097 333 R CB 0.866 31.110 30.300 -0.094 0.000 1.018 333 R HN 0.308 nan 8.270 nan 0.000 0.483 334 V N 0.356 120.211 119.914 -0.098 0.000 3.001 334 V HA 0.648 4.765 4.120 -0.005 0.000 0.314 334 V C -0.851 174.955 176.094 -0.480 0.000 1.099 334 V CA -1.108 61.069 62.300 -0.205 0.000 0.989 334 V CB 1.731 33.507 31.823 -0.078 0.000 1.040 334 V HN 1.020 nan 8.190 nan 0.000 0.434 335 K N 1.282 121.376 120.400 -0.509 0.000 2.372 335 K HA 0.613 4.930 4.320 -0.005 0.000 0.251 335 K C 0.418 176.762 176.600 -0.428 0.000 1.055 335 K CA -0.810 55.017 56.287 -0.767 0.000 0.879 335 K CB 1.896 34.124 32.500 -0.454 0.000 1.384 335 K HN 0.471 nan 8.250 nan 0.000 0.465 336 L N 1.498 122.530 121.223 -0.319 0.000 2.081 336 L HA -0.160 4.176 4.340 -0.005 0.000 0.212 336 L C 2.045 178.906 176.870 -0.015 0.000 1.080 336 L CA 2.845 57.666 54.840 -0.032 0.000 0.754 336 L CB -0.964 41.049 42.059 -0.077 0.000 0.893 336 L HN 1.013 nan 8.230 nan 0.000 0.433 337 T N -5.122 109.369 114.554 -0.104 0.000 3.113 337 T HA -0.031 4.315 4.350 -0.005 0.000 0.256 337 T C 1.268 175.871 174.700 -0.163 0.000 1.131 337 T CA 0.600 62.628 62.100 -0.120 0.000 1.074 337 T CB -0.524 68.275 68.868 -0.115 0.000 0.944 337 T HN 0.260 nan 8.240 nan 0.000 0.516 338 D N 0.573 120.828 120.400 -0.242 0.000 2.378 338 D HA 0.190 4.827 4.640 -0.005 0.000 0.227 338 D C -0.512 175.387 176.300 -0.668 0.000 1.012 338 D CA 0.383 54.092 54.000 -0.486 0.000 0.905 338 D CB -0.131 40.226 40.800 -0.738 0.000 0.895 338 D HN 0.439 nan 8.370 nan 0.000 0.532 339 F N -0.086 119.778 119.950 -0.144 0.000 2.588 339 F HA 0.330 4.854 4.527 -0.006 0.000 0.310 339 F C 0.060 175.756 175.800 -0.173 0.000 1.082 339 F CA -1.080 56.856 58.000 -0.106 0.000 0.929 339 F CB 1.396 40.369 39.000 -0.045 0.000 1.254 339 F HN -0.421 nan 8.300 nan 0.000 0.455 340 N N 1.720 120.494 118.700 0.123 0.000 2.424 340 N HA 0.417 5.153 4.740 -0.005 0.000 0.271 340 N C -1.422 174.199 175.510 0.186 0.000 0.985 340 N CA -0.653 52.414 53.050 0.029 0.000 0.921 340 N CB 0.940 39.446 38.487 0.033 0.000 1.149 340 N HN 0.217 nan 8.380 nan 0.000 0.492 341 F N 2.843 122.847 119.950 0.091 0.000 2.533 341 F HA 0.049 4.573 4.527 -0.006 0.000 0.378 341 F C 1.040 176.864 175.800 0.039 0.000 1.070 341 F CA -0.511 57.526 58.000 0.062 0.000 1.172 341 F CB 0.202 39.238 39.000 0.059 0.000 1.085 341 F HN 0.460 nan 8.300 nan 0.000 0.552 342 L N 3.370 124.723 121.223 0.216 0.000 2.121 342 L HA 0.190 4.526 4.340 -0.005 0.000 0.200 342 L C 0.561 177.481 176.870 0.083 0.000 1.077 342 L CA 1.379 56.284 54.840 0.108 0.000 0.766 342 L CB -0.774 41.315 42.059 0.050 0.000 0.931 342 L HN 0.676 nan 8.230 nan 0.000 0.452 343 M N -3.967 115.663 119.600 0.049 0.000 3.012 343 M HA 0.411 4.888 4.480 -0.005 0.000 0.272 343 M C -1.060 175.229 176.300 -0.018 0.000 1.187 343 M CA -0.829 54.487 55.300 0.026 0.000 0.813 343 M CB 2.020 34.644 32.600 0.040 0.000 1.626 343 M HN -0.382 nan 8.290 nan 0.000 0.507 344 V N 2.406 122.314 119.914 -0.010 0.000 2.488 344 V HA 0.160 4.277 4.120 -0.005 0.000 0.277 344 V C 1.153 177.258 176.094 0.019 0.000 1.046 344 V CA -0.338 61.952 62.300 -0.017 0.000 0.986 344 V CB 0.696 32.519 31.823 -0.001 0.000 0.989 344 V HN 0.791 nan 8.190 nan 0.000 0.475 345 L N 3.529 124.764 121.223 0.021 0.000 2.131 345 L HA 0.311 4.648 4.340 -0.005 0.000 0.206 345 L C 1.130 178.050 176.870 0.082 0.000 1.087 345 L CA 1.341 56.212 54.840 0.052 0.000 0.767 345 L CB -0.149 41.941 42.059 0.052 0.000 0.917 345 L HN 0.899 nan 8.230 nan 0.000 0.441 346 G N -0.572 108.305 108.800 0.127 0.000 2.328 346 G HA2 0.368 4.325 3.960 -0.005 0.000 0.295 346 G HA3 0.368 4.325 3.960 -0.005 0.000 0.295 346 G C -1.831 173.237 174.900 0.279 0.000 1.413 346 G CA -0.770 44.465 45.100 0.225 0.000 0.817 346 G HN -0.100 nan 8.290 nan 0.000 0.546 347 K N -0.562 119.921 120.400 0.139 0.000 2.468 347 K HA 0.819 5.136 4.320 -0.005 0.000 0.252 347 K C 0.042 176.349 176.600 -0.489 0.000 0.932 347 K CA -0.142 56.047 56.287 -0.164 0.000 0.794 347 K CB 2.591 35.026 32.500 -0.108 0.000 1.241 347 K HN 1.339 nan 8.250 nan 0.000 0.428 348 G N -0.512 107.686 108.800 -1.003 0.000 2.341 348 G HA2 0.120 4.077 3.960 -0.005 0.000 0.299 348 G HA3 0.120 4.077 3.960 -0.005 0.000 0.299 348 G C 0.296 174.700 174.900 -0.826 0.000 1.274 348 G CA -0.230 44.319 45.100 -0.917 0.000 0.853 348 G HN 0.470 nan 8.290 nan 0.000 0.493 349 S N -0.666 114.746 115.700 -0.479 0.000 2.440 349 S HA -0.148 4.319 4.470 -0.005 0.000 0.240 349 S C 1.946 176.423 174.600 -0.205 0.000 1.014 349 S CA 2.231 60.277 58.200 -0.257 0.000 0.980 349 S CB -0.745 62.384 63.200 -0.118 0.000 0.775 349 S HN 1.275 nan 8.310 nan 0.000 0.499 350 F N 0.968 120.876 119.950 -0.070 0.000 2.816 350 F HA 0.564 5.088 4.527 -0.005 0.000 0.302 350 F C 1.294 177.036 175.800 -0.097 0.000 1.178 350 F CA -0.451 57.496 58.000 -0.088 0.000 1.421 350 F CB -1.091 37.854 39.000 -0.092 0.000 1.114 350 F HN 0.453 nan 8.300 nan 0.000 0.573 351 G N 1.478 110.122 108.800 -0.259 0.000 2.542 351 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.235 351 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.235 351 G C -0.757 174.045 174.900 -0.163 0.000 1.286 351 G CA -0.145 44.855 45.100 -0.167 0.000 0.904 351 G HN 0.674 nan 8.290 nan 0.000 0.577 352 K N -0.054 120.322 120.400 -0.040 0.000 2.367 352 K HA 0.605 4.922 4.320 -0.005 0.000 0.263 352 K C -0.290 176.346 176.600 0.060 0.000 1.000 352 K CA -0.755 55.533 56.287 0.000 0.000 0.891 352 K CB 1.199 33.655 32.500 -0.074 0.000 1.117 352 K HN 0.572 nan 8.250 nan 0.000 0.443 353 V N 5.166 125.187 119.914 0.179 0.000 2.439 353 V HA 0.440 4.557 4.120 -0.005 0.000 0.282 353 V C -0.191 175.901 176.094 -0.003 0.000 1.039 353 V CA -0.799 61.544 62.300 0.072 0.000 0.913 353 V CB 1.162 33.012 31.823 0.045 0.000 0.983 353 V HN 0.872 nan 8.190 nan 0.000 0.460 354 M N 5.245 124.802 119.600 -0.071 0.000 2.395 354 M HA 0.621 5.097 4.480 -0.005 0.000 0.307 354 M C -1.366 174.873 176.300 -0.102 0.000 1.091 354 M CA -0.672 54.537 55.300 -0.151 0.000 0.919 354 M CB 1.738 34.105 32.600 -0.389 0.000 1.662 354 M HN 0.571 nan 8.290 nan 0.000 0.440 355 L N 4.579 125.747 121.223 -0.090 0.000 2.331 355 L HA 0.852 5.189 4.340 -0.005 0.000 0.278 355 L C -1.096 175.770 176.870 -0.007 0.000 1.106 355 L CA 0.321 55.090 54.840 -0.120 0.000 0.824 355 L CB 0.477 42.436 42.059 -0.166 0.000 1.142 355 L HN 0.849 nan 8.230 nan 0.000 0.443 356 A N 4.779 127.619 122.820 0.034 0.000 2.486 356 A HA 0.625 4.941 4.320 -0.005 0.000 0.300 356 A C -1.503 176.237 177.584 0.261 0.000 1.048 356 A CA -0.687 51.477 52.037 0.212 0.000 0.696 356 A CB 1.175 20.340 19.000 0.275 0.000 1.278 356 A HN 0.744 nan 8.150 nan 0.000 0.405 357 D N 1.694 122.263 120.400 0.283 0.000 2.248 357 D HA 0.333 4.970 4.640 -0.005 0.000 0.246 357 D C -0.331 176.168 176.300 0.331 0.000 1.027 357 D CA -0.629 53.537 54.000 0.277 0.000 0.853 357 D CB 1.539 42.414 40.800 0.124 0.000 1.243 357 D HN 0.536 nan 8.370 nan 0.000 0.462 358 R N 1.829 122.511 120.500 0.303 0.000 2.489 358 R HA 0.054 4.390 4.340 -0.005 0.000 0.287 358 R C 0.270 176.524 176.300 -0.076 0.000 1.053 358 R CA -0.179 55.906 56.100 -0.026 0.000 1.036 358 R CB 0.587 30.898 30.300 0.018 0.000 0.966 358 R HN 0.365 nan 8.270 nan 0.000 0.432 359 K N 1.895 122.186 120.400 -0.182 0.000 2.484 359 K HA -0.020 4.297 4.320 -0.005 0.000 0.280 359 K C 0.777 177.312 176.600 -0.108 0.000 1.013 359 K CA 1.296 57.508 56.287 -0.124 0.000 1.029 359 K CB 0.539 32.946 32.500 -0.155 0.000 0.902 359 K HN 0.922 nan 8.250 nan 0.000 0.481 360 G N 1.633 110.391 108.800 -0.069 0.000 2.143 360 G HA2 -0.253 3.703 3.960 -0.005 0.000 0.249 360 G HA3 -0.253 3.703 3.960 -0.005 0.000 0.249 360 G C 0.044 174.914 174.900 -0.050 0.000 0.981 360 G CA 0.484 45.547 45.100 -0.061 0.000 0.665 360 G HN 0.704 nan 8.290 nan 0.000 0.528 361 T N -1.224 113.308 114.554 -0.037 0.000 3.933 361 T HA 0.457 4.804 4.350 -0.005 0.000 0.357 361 T C 0.693 175.393 174.700 0.000 0.000 1.077 361 T CA 0.338 62.424 62.100 -0.023 0.000 1.082 361 T CB 0.928 69.778 68.868 -0.031 0.000 1.158 361 T HN 0.022 nan 8.240 nan 0.000 0.472 362 E N 1.871 122.070 120.200 -0.002 0.000 2.444 362 E HA -0.084 4.263 4.350 -0.005 0.000 0.205 362 E C 0.616 177.226 176.600 0.017 0.000 1.054 362 E CA 0.735 57.140 56.400 0.008 0.000 0.873 362 E CB -0.102 29.599 29.700 0.001 0.000 0.793 362 E HN 0.707 nan 8.360 nan 0.000 0.549 363 E N -0.214 119.998 120.200 0.020 0.000 2.481 363 E HA 0.019 4.366 4.350 -0.005 0.000 0.263 363 E C -0.657 175.931 176.600 -0.020 0.000 0.992 363 E CA 0.070 56.464 56.400 -0.010 0.000 0.938 363 E CB 0.377 30.098 29.700 0.035 0.000 0.933 363 E HN -0.052 nan 8.360 nan 0.000 0.453 364 L N 3.582 124.713 121.223 -0.153 0.000 2.333 364 L HA 0.532 4.868 4.340 -0.005 0.000 0.269 364 L C -1.225 175.459 176.870 -0.310 0.000 1.010 364 L CA -0.556 54.221 54.840 -0.105 0.000 0.818 364 L CB 1.060 43.079 42.059 -0.068 0.000 1.306 364 L HN 0.519 nan 8.230 nan 0.000 0.430 365 Y N -0.168 120.173 120.300 0.068 0.000 2.581 365 Y HA 0.701 5.249 4.550 -0.004 0.000 0.337 365 Y C -0.063 175.830 175.900 -0.010 0.000 1.108 365 Y CA -1.125 57.031 58.100 0.093 0.000 1.033 365 Y CB 1.831 40.323 38.460 0.055 0.000 1.318 365 Y HN 0.607 nan 8.280 nan 0.000 0.459 366 A N 2.920 125.887 122.820 0.244 0.000 2.301 366 A HA 0.805 5.122 4.320 -0.005 0.000 0.298 366 A C -0.865 176.781 177.584 0.104 0.000 1.185 366 A CA -0.467 51.650 52.037 0.135 0.000 0.830 366 A CB -0.013 19.096 19.000 0.182 0.000 1.112 366 A HN 0.634 nan 8.150 nan 0.000 0.508 367 I N 2.234 122.823 120.570 0.031 0.000 2.418 367 I HA 0.302 4.469 4.170 -0.005 0.000 0.287 367 I C 0.114 176.257 176.117 0.044 0.000 1.008 367 I CA -0.607 60.715 61.300 0.035 0.000 1.104 367 I CB 1.768 39.761 38.000 -0.011 0.000 1.264 367 I HN 0.730 nan 8.210 nan 0.000 0.438 368 K N 7.199 127.661 120.400 0.104 0.000 2.249 368 K HA 0.641 4.958 4.320 -0.005 0.000 0.280 368 K C -1.134 175.505 176.600 0.065 0.000 1.033 368 K CA -0.184 56.141 56.287 0.062 0.000 0.946 368 K CB 0.967 33.443 32.500 -0.040 0.000 1.005 368 K HN 0.574 nan 8.250 nan 0.000 0.469 369 I N 5.144 125.668 120.570 -0.076 0.000 2.533 369 I HA 0.340 4.507 4.170 -0.005 0.000 0.290 369 I C -1.057 174.927 176.117 -0.221 0.000 1.056 369 I CA -0.894 60.233 61.300 -0.289 0.000 1.057 369 I CB 1.808 39.617 38.000 -0.318 0.000 1.240 369 I HN 0.458 nan 8.210 nan 0.000 0.423 370 L N 5.203 126.257 121.223 -0.282 0.000 2.410 370 L HA 0.470 4.807 4.340 -0.005 0.000 0.270 370 L C -0.486 176.240 176.870 -0.240 0.000 0.983 370 L CA -0.849 53.878 54.840 -0.188 0.000 0.822 370 L CB 2.283 44.279 42.059 -0.105 0.000 1.285 370 L HN 0.474 nan 8.230 nan 0.000 0.409 371 K N 2.085 122.385 120.400 -0.166 0.000 2.416 371 K HA 0.093 4.410 4.320 -0.005 0.000 0.283 371 K C 0.593 177.102 176.600 -0.153 0.000 1.037 371 K CA -0.071 56.128 56.287 -0.147 0.000 0.995 371 K CB 1.195 33.642 32.500 -0.087 0.000 0.938 371 K HN 0.416 nan 8.250 nan 0.000 0.475 372 K N 2.062 122.334 120.400 -0.213 0.000 2.009 372 K HA -0.222 4.094 4.320 -0.005 0.000 0.210 372 K C 1.614 178.211 176.600 -0.006 0.000 1.049 372 K CA 2.141 58.280 56.287 -0.246 0.000 0.929 372 K CB -0.042 32.222 32.500 -0.394 0.000 0.714 372 K HN 0.782 nan 8.250 nan 0.000 0.440 373 D N 0.576 120.974 120.400 -0.004 0.000 2.149 373 D HA -0.189 4.448 4.640 -0.005 0.000 0.194 373 D C 1.793 178.111 176.300 0.030 0.000 1.001 373 D CA 1.602 55.621 54.000 0.032 0.000 0.849 373 D CB -0.646 40.162 40.800 0.013 0.000 0.939 373 D HN 0.078 nan 8.370 nan 0.000 0.449 374 V N 0.639 120.553 119.914 0.001 0.000 2.323 374 V HA -0.194 3.923 4.120 -0.005 0.000 0.244 374 V C 3.024 179.128 176.094 0.016 0.000 1.041 374 V CA 1.253 63.552 62.300 -0.002 0.000 1.025 374 V CB -0.415 31.392 31.823 -0.027 0.000 0.656 374 V HN 0.115 nan 8.190 nan 0.000 0.451 375 V N 0.047 119.978 119.914 0.028 0.000 2.250 375 V HA -0.348 3.768 4.120 -0.005 0.000 0.250 375 V C 2.210 178.356 176.094 0.086 0.000 1.060 375 V CA 2.587 64.928 62.300 0.068 0.000 1.030 375 V CB -0.527 31.370 31.823 0.124 0.000 0.643 375 V HN 0.436 nan 8.190 nan 0.000 0.445 376 I N -0.709 119.933 120.570 0.120 0.000 2.127 376 I HA -0.337 3.830 4.170 -0.005 0.000 0.241 376 I C 2.690 178.831 176.117 0.041 0.000 1.075 376 I CA 2.029 63.378 61.300 0.081 0.000 1.334 376 I CB -0.421 37.641 38.000 0.102 0.000 1.040 376 I HN 0.376 nan 8.210 nan 0.000 0.405 377 Q N 0.172 119.994 119.800 0.036 0.000 2.297 377 Q HA -0.239 4.097 4.340 -0.005 0.000 0.208 377 Q C 0.454 176.463 176.000 0.015 0.000 0.981 377 Q CA 1.297 57.112 55.803 0.020 0.000 0.876 377 Q CB 0.079 28.826 28.738 0.015 0.000 0.921 377 Q HN 0.455 nan 8.270 nan 0.000 0.446 378 D N 0.705 121.116 120.400 0.018 0.000 2.427 378 D HA 0.025 4.662 4.640 -0.005 0.000 0.224 378 D C -0.712 175.599 176.300 0.019 0.000 1.157 378 D CA 0.091 54.100 54.000 0.014 0.000 0.828 378 D CB 0.186 40.991 40.800 0.008 0.000 0.974 378 D HN 0.167 nan 8.370 nan 0.000 0.498 379 D N 1.097 121.508 120.400 0.019 0.000 2.686 379 D HA -0.188 4.448 4.640 -0.005 0.000 0.235 379 D C 0.067 176.381 176.300 0.024 0.000 1.160 379 D CA 0.641 54.652 54.000 0.017 0.000 0.645 379 D CB -0.485 40.326 40.800 0.018 0.000 1.039 379 D HN 0.344 nan 8.370 nan 0.000 0.423 380 D N -0.812 119.607 120.400 0.032 0.000 2.469 380 D HA 0.074 4.711 4.640 -0.005 0.000 0.213 380 D C 2.061 178.397 176.300 0.061 0.000 1.135 380 D CA -0.122 53.906 54.000 0.047 0.000 0.834 380 D CB 0.787 41.616 40.800 0.050 0.000 1.009 380 D HN 0.115 nan 8.370 nan 0.000 0.507 381 V N 1.417 121.350 119.914 0.033 0.000 2.332 381 V HA -0.288 3.828 4.120 -0.005 0.000 0.248 381 V C 2.121 178.238 176.094 0.038 0.000 1.055 381 V CA 1.757 64.064 62.300 0.011 0.000 1.038 381 V CB -0.335 31.409 31.823 -0.131 0.000 0.651 381 V HN 0.124 nan 8.190 nan 0.000 0.450 382 E N 0.941 121.159 120.200 0.029 0.000 2.021 382 E HA -0.250 4.097 4.350 -0.005 0.000 0.200 382 E C 2.280 178.928 176.600 0.080 0.000 1.015 382 E CA 2.068 58.496 56.400 0.046 0.000 0.824 382 E CB -1.205 28.517 29.700 0.038 0.000 0.762 382 E HN 0.832 nan 8.360 nan 0.000 0.454 383 C N 0.023 119.372 119.300 0.082 0.000 2.446 383 C HA 0.087 4.544 4.460 -0.005 0.000 0.279 383 C C 2.510 177.587 174.990 0.146 0.000 1.366 383 C CA 0.503 59.581 59.018 0.099 0.000 1.763 383 C CB -1.194 26.593 27.740 0.078 0.000 1.929 383 C HN 0.300 nan 8.230 nan 0.000 0.509 384 T N 2.257 116.912 114.554 0.169 0.000 2.652 384 T HA -0.170 4.177 4.350 -0.005 0.000 0.267 384 T C 1.976 176.890 174.700 0.357 0.000 1.039 384 T CA 2.212 64.476 62.100 0.273 0.000 1.153 384 T CB -0.292 68.742 68.868 0.277 0.000 0.863 384 T HN 0.417 nan 8.240 nan 0.000 0.428 385 M N 0.866 120.630 119.600 0.274 0.000 2.086 385 M HA -0.049 4.428 4.480 -0.005 0.000 0.261 385 M C 2.561 178.981 176.300 0.201 0.000 1.067 385 M CA 1.105 56.564 55.300 0.266 0.000 1.116 385 M CB -1.648 31.056 32.600 0.173 0.000 1.348 385 M HN 0.134 nan 8.290 nan 0.000 0.407 386 V N 0.492 120.494 119.914 0.147 0.000 2.252 386 V HA -0.312 3.805 4.120 -0.005 0.000 0.249 386 V C 2.405 178.583 176.094 0.140 0.000 1.056 386 V CA 2.383 64.746 62.300 0.104 0.000 1.022 386 V CB -0.981 30.890 31.823 0.079 0.000 0.641 386 V HN 0.522 nan 8.190 nan 0.000 0.445 387 E N 0.406 120.724 120.200 0.198 0.000 2.048 387 E HA -0.336 4.010 4.350 -0.005 0.000 0.202 387 E C 2.397 179.159 176.600 0.270 0.000 1.021 387 E CA 2.077 58.616 56.400 0.232 0.000 0.825 387 E CB -0.294 29.526 29.700 0.200 0.000 0.756 387 E HN 0.428 nan 8.360 nan 0.000 0.454 388 K N 0.838 121.489 120.400 0.417 0.000 2.020 388 K HA -0.239 4.078 4.320 -0.005 0.000 0.212 388 K C 2.210 178.847 176.600 0.061 0.000 1.050 388 K CA 1.898 58.370 56.287 0.308 0.000 0.929 388 K CB -0.324 32.295 32.500 0.198 0.000 0.714 388 K HN 0.154 nan 8.250 nan 0.000 0.443 389 R N 0.113 120.634 120.500 0.034 0.000 2.091 389 R HA -0.106 4.231 4.340 -0.005 0.000 0.238 389 R C 2.412 178.672 176.300 -0.067 0.000 1.136 389 R CA 1.516 57.583 56.100 -0.054 0.000 0.959 389 R CB -0.342 29.944 30.300 -0.023 0.000 0.856 389 R HN 0.082 nan 8.270 nan 0.000 0.437 390 V N 1.484 121.379 119.914 -0.032 0.000 2.307 390 V HA -0.207 3.910 4.120 -0.005 0.000 0.245 390 V C 2.357 178.323 176.094 -0.213 0.000 1.045 390 V CA 1.452 63.699 62.300 -0.088 0.000 1.024 390 V CB -0.409 31.385 31.823 -0.048 0.000 0.651 390 V HN 0.321 nan 8.190 nan 0.000 0.449 391 L N 0.042 121.150 121.223 -0.191 0.000 2.189 391 L HA -0.209 4.128 4.340 -0.005 0.000 0.214 391 L C 2.392 179.214 176.870 -0.081 0.000 1.097 391 L CA 1.602 56.338 54.840 -0.174 0.000 0.764 391 L CB -0.510 41.576 42.059 0.046 0.000 0.900 391 L HN 0.425 nan 8.230 nan 0.000 0.436 392 A N -0.829 121.930 122.820 -0.102 0.000 2.195 392 A HA 0.180 4.496 4.320 -0.005 0.000 0.210 392 A C 1.059 178.578 177.584 -0.109 0.000 1.165 392 A CA -0.328 51.610 52.037 -0.165 0.000 0.806 392 A CB -0.092 18.549 19.000 -0.598 0.000 0.847 392 A HN 0.215 nan 8.150 nan 0.000 0.482 393 L N 1.042 122.231 121.223 -0.057 0.000 2.628 393 L HA -0.055 4.282 4.340 -0.005 0.000 0.292 393 L C 0.062 177.003 176.870 0.117 0.000 1.250 393 L CA 0.037 54.906 54.840 0.048 0.000 0.892 393 L CB 0.074 42.231 42.059 0.162 0.000 1.138 393 L HN 0.312 nan 8.230 nan 0.000 0.502 394 L N 3.539 124.843 121.223 0.134 0.000 2.453 394 L HA 0.148 4.485 4.340 -0.005 0.000 0.261 394 L C 0.764 177.764 176.870 0.216 0.000 1.179 394 L CA -0.137 54.790 54.840 0.144 0.000 0.813 394 L CB 0.273 42.400 42.059 0.112 0.000 1.110 394 L HN 0.704 nan 8.230 nan 0.000 0.466 395 D N -0.879 119.609 120.400 0.147 0.000 3.006 395 D HA -0.163 4.474 4.640 -0.005 0.000 0.205 395 D C 0.061 176.425 176.300 0.107 0.000 1.075 395 D CA 0.925 55.029 54.000 0.174 0.000 1.000 395 D CB -0.807 40.145 40.800 0.253 0.000 1.097 395 D HN 0.528 nan 8.370 nan 0.000 0.426 396 K N 1.476 121.780 120.400 -0.159 0.000 2.489 396 K HA 0.127 4.444 4.320 -0.005 0.000 0.278 396 K C -1.990 174.320 176.600 -0.484 0.000 1.000 396 K CA -0.555 55.296 56.287 -0.725 0.000 1.012 396 K CB 0.432 32.586 32.500 -0.576 0.000 0.903 396 K HN 0.063 nan 8.250 nan 0.000 0.485 397 P HA -0.013 nan 4.420 nan 0.000 0.269 397 P C -2.158 174.893 177.300 -0.414 0.000 1.215 397 P CA -1.207 61.684 63.100 -0.348 0.000 0.780 397 P CB 0.310 31.901 31.700 -0.182 0.000 0.898 398 P HA -0.098 nan 4.420 nan 0.000 0.225 398 P C 0.823 177.880 177.300 -0.405 0.000 1.148 398 P CA 1.202 63.985 63.100 -0.528 0.000 0.779 398 P CB -0.200 31.103 31.700 -0.662 0.000 0.780 399 F N -0.415 119.481 119.950 -0.090 0.000 2.802 399 F HA 0.157 4.679 4.527 -0.007 0.000 0.300 399 F C 1.401 177.168 175.800 -0.056 0.000 1.168 399 F CA 0.068 58.035 58.000 -0.056 0.000 1.433 399 F CB -0.876 38.103 39.000 -0.035 0.000 1.115 399 F HN -0.184 nan 8.300 nan 0.000 0.582 400 L N -0.193 121.042 121.223 0.020 0.000 2.331 400 L HA 0.398 4.735 4.340 -0.005 0.000 0.275 400 L C 0.526 177.414 176.870 0.030 0.000 1.022 400 L CA -1.161 53.702 54.840 0.038 0.000 0.812 400 L CB 1.414 43.418 42.059 -0.091 0.000 1.257 400 L HN -0.054 nan 8.230 nan 0.000 0.435 401 T N -0.544 114.086 114.554 0.127 0.000 2.934 401 T HA 0.044 4.391 4.350 -0.005 0.000 0.306 401 T C -0.066 174.693 174.700 0.099 0.000 1.042 401 T CA -0.472 61.703 62.100 0.125 0.000 1.145 401 T CB 0.432 69.417 68.868 0.195 0.000 0.982 401 T HN 0.487 nan 8.240 nan 0.000 0.544 402 Q N 0.981 120.865 119.800 0.140 0.000 2.261 402 Q HA 0.361 4.698 4.340 -0.005 0.000 0.252 402 Q C -0.569 175.631 176.000 0.334 0.000 0.915 402 Q CA -0.974 54.950 55.803 0.201 0.000 0.915 402 Q CB 1.443 30.284 28.738 0.172 0.000 1.204 402 Q HN 0.563 nan 8.270 nan 0.000 0.421 403 L N 3.789 125.169 121.223 0.262 0.000 2.315 403 L HA 0.040 4.376 4.340 -0.005 0.000 0.283 403 L C 1.160 178.155 176.870 0.207 0.000 1.089 403 L CA 0.569 55.549 54.840 0.234 0.000 0.833 403 L CB 0.302 42.476 42.059 0.191 0.000 1.170 403 L HN 0.694 nan 8.230 nan 0.000 0.442 404 H N 3.518 122.524 119.070 -0.106 0.000 2.284 404 H HA 0.056 4.608 4.556 -0.006 0.000 0.304 404 H C 0.009 175.198 175.328 -0.231 0.000 1.069 404 H CA 1.069 56.776 56.048 -0.569 0.000 1.327 404 H CB 0.654 29.901 29.762 -0.860 0.000 1.387 404 H HN 0.710 nan 8.280 nan 0.000 0.498 405 S N -1.073 114.551 115.700 -0.127 0.000 2.686 405 S HA 0.363 4.830 4.470 -0.005 0.000 0.273 405 S C -0.933 173.700 174.600 0.056 0.000 1.060 405 S CA -0.506 57.619 58.200 -0.125 0.000 0.845 405 S CB 0.999 64.052 63.200 -0.245 0.000 1.086 405 S HN 0.671 nan 8.310 nan 0.000 0.461 406 C N 0.558 119.842 119.300 -0.027 0.000 2.802 406 C HA 1.064 5.521 4.460 -0.005 0.000 0.307 406 C C -0.686 174.266 174.990 -0.064 0.000 1.222 406 C CA -0.879 58.036 59.018 -0.171 0.000 1.580 406 C CB -0.048 27.270 27.740 -0.705 0.000 2.119 406 C HN 1.561 nan 8.230 nan 0.000 0.479 407 F N 0.015 119.959 119.950 -0.011 0.000 2.831 407 F HA 0.820 5.344 4.527 -0.006 0.000 0.318 407 F C -1.050 175.009 175.800 0.432 0.000 1.174 407 F CA -0.837 57.261 58.000 0.163 0.000 0.918 407 F CB 1.207 40.248 39.000 0.069 0.000 1.364 407 F HN 0.881 nan 8.300 nan 0.000 0.475 408 Q N 0.315 120.395 119.800 0.467 0.000 2.495 408 Q HA 0.773 5.110 4.340 -0.005 0.000 0.287 408 Q C -1.432 174.755 176.000 0.311 0.000 1.078 408 Q CA -0.771 55.182 55.803 0.252 0.000 0.793 408 Q CB 2.720 31.492 28.738 0.057 0.000 1.459 408 Q HN 0.955 nan 8.270 nan 0.000 0.422 409 T N -2.887 111.800 114.554 0.222 0.000 2.762 409 T HA 0.451 4.797 4.350 -0.005 0.000 0.272 409 T C 1.357 176.098 174.700 0.068 0.000 0.982 409 T CA -0.093 62.114 62.100 0.178 0.000 1.013 409 T CB 0.536 69.544 68.868 0.235 0.000 1.309 409 T HN 0.701 nan 8.240 nan 0.000 0.572 410 V N 0.144 120.092 119.914 0.057 0.000 2.252 410 V HA -0.124 3.993 4.120 -0.005 0.000 0.249 410 V C 1.929 178.008 176.094 -0.026 0.000 1.056 410 V CA 2.256 64.569 62.300 0.022 0.000 1.022 410 V CB -1.401 30.440 31.823 0.031 0.000 0.641 410 V HN 0.972 nan 8.190 nan 0.000 0.445 411 D N -0.943 119.448 120.400 -0.015 0.000 2.360 411 D HA 0.171 4.808 4.640 -0.005 0.000 0.210 411 D C 0.999 177.221 176.300 -0.130 0.000 1.047 411 D CA 0.081 54.047 54.000 -0.056 0.000 0.854 411 D CB 0.221 41.014 40.800 -0.012 0.000 0.936 411 D HN 0.543 nan 8.370 nan 0.000 0.514 412 R N -0.767 119.652 120.500 -0.134 0.000 2.739 412 R HA 0.658 4.995 4.340 -0.005 0.000 0.271 412 R C -1.330 174.753 176.300 -0.362 0.000 1.010 412 R CA -0.781 55.163 56.100 -0.259 0.000 0.897 412 R CB 1.914 32.087 30.300 -0.211 0.000 1.236 412 R HN -0.066 nan 8.270 nan 0.000 0.466 413 L N 1.313 122.190 121.223 -0.577 0.000 2.333 413 L HA 0.621 4.958 4.340 -0.005 0.000 0.269 413 L C -1.389 175.115 176.870 -0.610 0.000 1.010 413 L CA -0.755 53.755 54.840 -0.550 0.000 0.818 413 L CB 1.581 43.236 42.059 -0.674 0.000 1.306 413 L HN 0.542 nan 8.230 nan 0.000 0.430 414 Y N 0.893 121.046 120.300 -0.243 0.000 2.401 414 Y HA 0.494 5.041 4.550 -0.006 0.000 0.330 414 Y C -1.070 174.691 175.900 -0.231 0.000 1.071 414 Y CA -0.529 57.398 58.100 -0.289 0.000 1.049 414 Y CB 1.751 39.626 38.460 -0.975 0.000 1.239 414 Y HN 0.200 nan 8.280 nan 0.000 0.437 415 F N 2.513 122.497 119.950 0.057 0.000 2.427 415 F HA 0.522 5.045 4.527 -0.006 0.000 0.348 415 F C -0.311 175.514 175.800 0.043 0.000 1.125 415 F CA -1.424 56.613 58.000 0.062 0.000 0.989 415 F CB 1.285 40.342 39.000 0.096 0.000 1.165 415 F HN 0.082 nan 8.300 nan 0.000 0.442 416 V N 5.718 125.747 119.914 0.191 0.000 2.356 416 V HA 0.267 4.384 4.120 -0.005 0.000 0.258 416 V C 0.169 176.350 176.094 0.144 0.000 1.065 416 V CA -0.219 62.124 62.300 0.072 0.000 0.935 416 V CB 0.148 31.967 31.823 -0.007 0.000 1.061 416 V HN 0.569 nan 8.190 nan 0.000 0.484 417 M N 3.707 123.430 119.600 0.204 0.000 2.472 417 M HA 0.421 4.898 4.480 -0.005 0.000 0.331 417 M C 0.354 176.893 176.300 0.399 0.000 1.170 417 M CA -0.844 54.624 55.300 0.279 0.000 1.009 417 M CB 1.678 34.415 32.600 0.228 0.000 1.672 417 M HN 0.822 nan 8.290 nan 0.000 0.453 418 E N 1.239 121.738 120.200 0.498 0.000 2.467 418 E HA -0.070 4.277 4.350 -0.005 0.000 0.264 418 E C -1.357 175.452 176.600 0.348 0.000 1.020 418 E CA 0.004 56.714 56.400 0.515 0.000 0.945 418 E CB 0.403 30.340 29.700 0.395 0.000 0.942 418 E HN 0.480 nan 8.360 nan 0.000 0.449 419 Y N 3.241 123.613 120.300 0.119 0.000 2.336 419 Y HA 0.301 4.849 4.550 -0.005 0.000 0.335 419 Y C -0.927 174.991 175.900 0.030 0.000 1.046 419 Y CA -1.078 57.058 58.100 0.059 0.000 1.198 419 Y CB 0.887 39.359 38.460 0.021 0.000 1.182 419 Y HN 0.349 nan 8.280 nan 0.000 0.502 420 V N 8.162 127.874 119.914 -0.337 0.000 2.370 420 V HA 0.214 4.331 4.120 -0.005 0.000 0.283 420 V C 0.515 176.207 176.094 -0.670 0.000 1.023 420 V CA -0.610 61.445 62.300 -0.409 0.000 0.857 420 V CB 1.469 33.197 31.823 -0.159 0.000 0.985 420 V HN 0.917 nan 8.190 nan 0.000 0.443 421 N N 4.226 122.595 118.700 -0.553 0.000 2.258 421 N HA -0.019 4.718 4.740 -0.005 0.000 0.183 421 N C 1.382 176.748 175.510 -0.239 0.000 1.029 421 N CA 1.046 53.811 53.050 -0.475 0.000 0.857 421 N CB 0.290 38.602 38.487 -0.292 0.000 1.008 421 N HN 0.721 nan 8.380 nan 0.000 0.433 422 G N 0.553 109.260 108.800 -0.155 0.000 3.882 422 G HA2 0.474 4.430 3.960 -0.005 0.000 0.283 422 G HA3 0.474 4.430 3.960 -0.005 0.000 0.283 422 G C 0.434 175.318 174.900 -0.027 0.000 1.283 422 G CA 0.126 45.193 45.100 -0.055 0.000 1.402 422 G HN 0.487 nan 8.290 nan 0.000 0.618 423 G N 0.893 109.545 108.800 -0.247 0.000 2.731 423 G HA2 0.066 4.023 3.960 -0.005 0.000 0.686 423 G HA3 0.066 4.023 3.960 -0.005 0.000 0.686 423 G C -0.234 174.426 174.900 -0.400 0.000 1.395 423 G CA -0.247 44.547 45.100 -0.509 0.000 0.870 423 G HN 0.840 nan 8.290 nan 0.000 0.591 424 D N 0.201 120.416 120.400 -0.308 0.000 2.383 424 D HA 0.490 5.127 4.640 -0.005 0.000 0.248 424 D C 1.890 178.126 176.300 -0.107 0.000 1.170 424 D CA -0.762 53.142 54.000 -0.159 0.000 0.977 424 D CB 0.695 41.444 40.800 -0.086 0.000 1.120 424 D HN 0.354 nan 8.370 nan 0.000 0.481 425 L N -0.507 120.720 121.223 0.007 0.000 2.046 425 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 425 L C 2.368 179.330 176.870 0.155 0.000 1.077 425 L CA 1.351 56.276 54.840 0.141 0.000 0.747 425 L CB -0.460 41.684 42.059 0.141 0.000 0.896 425 L HN 0.591 nan 8.230 nan 0.000 0.432 426 M N -0.343 119.311 119.600 0.090 0.000 2.088 426 M HA -0.349 4.127 4.480 -0.005 0.000 0.256 426 M C 2.246 178.599 176.300 0.088 0.000 1.071 426 M CA 2.161 57.505 55.300 0.073 0.000 1.097 426 M CB -0.851 31.788 32.600 0.065 0.000 1.315 426 M HN 0.225 nan 8.290 nan 0.000 0.406 427 Y N -0.191 120.086 120.300 -0.039 0.000 2.097 427 Y HA -0.346 4.200 4.550 -0.007 0.000 0.282 427 Y C 2.300 178.245 175.900 0.074 0.000 1.152 427 Y CA 2.353 60.431 58.100 -0.037 0.000 1.136 427 Y CB -0.514 37.860 38.460 -0.142 0.000 0.975 427 Y HN 0.411 nan 8.280 nan 0.000 0.498 428 H N 0.198 119.542 119.070 0.458 0.000 2.253 428 H HA -0.213 4.341 4.556 -0.003 0.000 0.299 428 H C 2.619 178.073 175.328 0.210 0.000 1.064 428 H CA 1.873 58.186 56.048 0.441 0.000 1.264 428 H CB -1.011 29.132 29.762 0.634 0.000 1.371 428 H HN 0.437 nan 8.280 nan 0.000 0.493 429 I N 1.002 121.750 120.570 0.298 0.000 2.188 429 I HA -0.419 3.748 4.170 -0.005 0.000 0.246 429 I C 2.137 178.141 176.117 -0.189 0.000 1.033 429 I CA 1.640 62.721 61.300 -0.365 0.000 1.307 429 I CB -0.252 37.430 38.000 -0.529 0.000 1.005 429 I HN 0.387 nan 8.210 nan 0.000 0.421 430 Q N -0.318 119.414 119.800 -0.114 0.000 2.561 430 Q HA -0.216 4.121 4.340 -0.005 0.000 0.217 430 Q C 1.693 177.598 176.000 -0.159 0.000 0.980 430 Q CA 0.769 56.487 55.803 -0.143 0.000 0.927 430 Q CB 0.184 28.830 28.738 -0.154 0.000 0.980 430 Q HN 0.601 nan 8.270 nan 0.000 0.525 431 Q N -1.376 118.350 119.800 -0.125 0.000 2.324 431 Q HA 0.006 4.343 4.340 -0.005 0.000 0.207 431 Q C 1.999 177.955 176.000 -0.074 0.000 0.928 431 Q CA 0.720 56.458 55.803 -0.107 0.000 0.890 431 Q CB 0.138 28.832 28.738 -0.073 0.000 1.001 431 Q HN 0.204 nan 8.270 nan 0.000 0.517 432 V N -0.366 119.513 119.914 -0.058 0.000 3.052 432 V HA 0.175 4.291 4.120 -0.005 0.000 0.254 432 V C 1.633 177.681 176.094 -0.078 0.000 1.100 432 V CA 1.312 63.582 62.300 -0.049 0.000 1.112 432 V CB -0.192 31.641 31.823 0.017 0.000 0.738 432 V HN 0.520 nan 8.190 nan 0.000 0.469 433 G N 1.319 110.048 108.800 -0.119 0.000 2.454 433 G HA2 -0.295 3.661 3.960 -0.005 0.000 0.225 433 G HA3 -0.295 3.661 3.960 -0.005 0.000 0.225 433 G C 0.346 175.142 174.900 -0.174 0.000 1.138 433 G CA 0.538 45.563 45.100 -0.125 0.000 0.667 433 G HN 0.800 nan 8.290 nan 0.000 0.512 434 K N -1.081 119.208 120.400 -0.185 0.000 2.578 434 K HA 0.718 5.035 4.320 -0.005 0.000 0.287 434 K C -1.353 175.163 176.600 -0.139 0.000 1.010 434 K CA -1.178 54.968 56.287 -0.236 0.000 0.889 434 K CB 0.847 33.262 32.500 -0.140 0.000 1.514 434 K HN 0.080 nan 8.250 nan 0.000 0.424 435 F N 1.573 121.520 119.950 -0.005 0.000 2.403 435 F HA 0.436 4.961 4.527 -0.003 0.000 0.326 435 F C 0.477 176.260 175.800 -0.029 0.000 1.081 435 F CA -0.974 57.025 58.000 -0.001 0.000 1.041 435 F CB 1.245 40.280 39.000 0.059 0.000 1.234 435 F HN 0.337 nan 8.300 nan 0.000 0.503 436 K N 1.147 121.652 120.400 0.174 0.000 2.326 436 K HA 0.037 4.354 4.320 -0.005 0.000 0.275 436 K C 0.923 177.545 176.600 0.036 0.000 1.018 436 K CA -0.186 56.130 56.287 0.048 0.000 0.962 436 K CB 0.993 33.479 32.500 -0.023 0.000 0.953 436 K HN 0.709 nan 8.250 nan 0.000 0.475 437 E N 3.490 123.702 120.200 0.019 0.000 2.035 437 E HA -0.209 4.138 4.350 -0.005 0.000 0.204 437 E C -0.983 175.584 176.600 -0.054 0.000 1.025 437 E CA 1.780 58.188 56.400 0.013 0.000 0.835 437 E CB -0.734 28.963 29.700 -0.005 0.000 0.764 437 E HN 0.420 nan 8.360 nan 0.000 0.457 438 P HA -0.221 nan 4.420 nan 0.000 0.216 438 P C 1.056 178.268 177.300 -0.146 0.000 1.150 438 P CA 1.714 64.738 63.100 -0.128 0.000 0.843 438 P CB -0.122 31.505 31.700 -0.121 0.000 0.787 439 Q N -0.381 119.306 119.800 -0.190 0.000 2.016 439 Q HA -0.132 4.205 4.340 -0.005 0.000 0.200 439 Q C 2.042 177.835 176.000 -0.346 0.000 0.978 439 Q CA 1.760 57.348 55.803 -0.359 0.000 0.833 439 Q CB -0.665 27.813 28.738 -0.434 0.000 0.895 439 Q HN 0.110 nan 8.270 nan 0.000 0.427 440 A N 0.104 122.863 122.820 -0.100 0.000 2.070 440 A HA -0.084 4.233 4.320 -0.005 0.000 0.220 440 A C 2.124 179.831 177.584 0.205 0.000 1.159 440 A CA 1.205 53.324 52.037 0.137 0.000 0.656 440 A CB -0.432 18.747 19.000 0.298 0.000 0.800 440 A HN 0.315 nan 8.150 nan 0.000 0.453 441 V N -1.306 118.668 119.914 0.100 0.000 2.358 441 V HA -0.224 3.893 4.120 -0.005 0.000 0.246 441 V C 2.176 178.366 176.094 0.161 0.000 1.047 441 V CA 2.003 64.373 62.300 0.118 0.000 1.035 441 V CB -0.956 30.759 31.823 -0.180 0.000 0.658 441 V HN 0.646 nan 8.190 nan 0.000 0.452 442 F N 0.242 120.107 119.950 -0.142 0.000 2.051 442 F HA -0.201 4.326 4.527 -0.001 0.000 0.296 442 F C 2.393 178.155 175.800 -0.064 0.000 1.122 442 F CA 1.750 59.625 58.000 -0.209 0.000 1.201 442 F CB -0.542 38.228 39.000 -0.383 0.000 0.978 442 F HN 0.127 nan 8.300 nan 0.000 0.472 443 Y N 0.812 121.147 120.300 0.058 0.000 2.081 443 Y HA -0.244 4.303 4.550 -0.005 0.000 0.280 443 Y C 2.740 178.638 175.900 -0.005 0.000 1.163 443 Y CA 0.827 58.915 58.100 -0.021 0.000 1.135 443 Y CB -1.848 36.669 38.460 0.096 0.000 0.970 443 Y HN 0.198 nan 8.280 nan 0.000 0.498 444 A N 0.134 123.142 122.820 0.314 0.000 1.927 444 A HA -0.228 4.089 4.320 -0.005 0.000 0.220 444 A C 2.553 180.385 177.584 0.413 0.000 1.185 444 A CA 2.651 54.919 52.037 0.386 0.000 0.639 444 A CB -1.293 18.009 19.000 0.503 0.000 0.820 444 A HN 0.445 nan 8.150 nan 0.000 0.451 445 A N -0.613 122.302 122.820 0.157 0.000 1.873 445 A HA -0.145 4.171 4.320 -0.005 0.000 0.215 445 A C 1.931 179.375 177.584 -0.232 0.000 1.186 445 A CA 1.563 53.505 52.037 -0.158 0.000 0.616 445 A CB -0.556 18.069 19.000 -0.626 0.000 0.823 445 A HN 0.626 nan 8.150 nan 0.000 0.442 446 E N -0.427 119.481 120.200 -0.487 0.000 2.153 446 E HA -0.143 4.203 4.350 -0.005 0.000 0.194 446 E C 1.820 178.142 176.600 -0.464 0.000 0.988 446 E CA 1.011 56.911 56.400 -0.833 0.000 0.811 446 E CB -0.264 28.680 29.700 -1.259 0.000 0.746 446 E HN 0.708 nan 8.360 nan 0.000 0.466 447 I N 1.090 121.575 120.570 -0.141 0.000 2.202 447 I HA -0.281 3.885 4.170 -0.005 0.000 0.242 447 I C 2.668 178.759 176.117 -0.044 0.000 1.091 447 I CA 1.165 62.469 61.300 0.007 0.000 1.368 447 I CB -0.386 37.741 38.000 0.212 0.000 1.058 447 I HN 0.125 nan 8.210 nan 0.000 0.410 448 S N 1.620 117.303 115.700 -0.029 0.000 2.372 448 S HA -0.240 4.227 4.470 -0.005 0.000 0.227 448 S C 2.029 176.329 174.600 -0.501 0.000 1.044 448 S CA 1.288 59.264 58.200 -0.373 0.000 1.050 448 S CB -0.843 62.277 63.200 -0.134 0.000 0.901 448 S HN 0.278 nan 8.310 nan 0.000 0.447 449 I N 3.176 123.772 120.570 0.043 0.000 2.118 449 I HA -0.159 4.008 4.170 -0.005 0.000 0.241 449 I C 2.942 179.193 176.117 0.222 0.000 1.070 449 I CA 1.639 63.152 61.300 0.355 0.000 1.327 449 I CB -2.474 35.814 38.000 0.480 0.000 1.034 449 I HN 0.490 nan 8.210 nan 0.000 0.405 450 G N 1.502 110.364 108.800 0.104 0.000 2.553 450 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.218 450 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.218 450 G C 1.813 176.664 174.900 -0.081 0.000 1.195 450 G CA 0.952 46.063 45.100 0.019 0.000 0.779 450 G HN 0.343 nan 8.290 nan 0.000 0.577 451 L N -0.670 120.367 121.223 -0.311 0.000 2.012 451 L HA -0.087 4.250 4.340 -0.005 0.000 0.210 451 L C 2.841 179.428 176.870 -0.471 0.000 1.073 451 L CA 1.150 55.617 54.840 -0.621 0.000 0.748 451 L CB -0.717 40.828 42.059 -0.858 0.000 0.891 451 L HN 0.109 nan 8.230 nan 0.000 0.431 452 F N -0.023 119.937 119.950 0.017 0.000 2.027 452 F HA -0.325 4.198 4.527 -0.006 0.000 0.297 452 F C 2.494 178.355 175.800 0.101 0.000 1.129 452 F CA 1.537 59.630 58.000 0.155 0.000 1.195 452 F CB -1.474 37.633 39.000 0.177 0.000 0.960 452 F HN -0.050 nan 8.300 nan 0.000 0.485 453 F N 0.656 120.722 119.950 0.194 0.000 2.043 453 F HA -0.296 4.228 4.527 -0.005 0.000 0.297 453 F C 2.274 178.084 175.800 0.017 0.000 1.118 453 F CA 1.839 59.891 58.000 0.087 0.000 1.202 453 F CB -0.688 38.340 39.000 0.047 0.000 0.965 453 F HN -0.097 nan 8.300 nan 0.000 0.482 454 L N -0.477 120.889 121.223 0.238 0.000 2.013 454 L HA -0.324 4.012 4.340 -0.005 0.000 0.212 454 L C 2.500 179.385 176.870 0.024 0.000 1.073 454 L CA 2.181 57.065 54.840 0.072 0.000 0.753 454 L CB -1.224 40.802 42.059 -0.054 0.000 0.890 454 L HN 0.320 nan 8.230 nan 0.000 0.432 455 H N -0.939 118.189 119.070 0.098 0.000 2.389 455 H HA -0.161 4.392 4.556 -0.005 0.000 0.299 455 H C 2.276 177.647 175.328 0.072 0.000 1.081 455 H CA 0.961 57.072 56.048 0.104 0.000 1.345 455 H CB 0.118 29.990 29.762 0.183 0.000 1.393 455 H HN 0.190 nan 8.280 nan 0.000 0.520 456 K N 0.824 121.318 120.400 0.156 0.000 2.147 456 K HA -0.085 4.232 4.320 -0.005 0.000 0.205 456 K C 1.240 177.821 176.600 -0.032 0.000 1.049 456 K CA 0.853 57.166 56.287 0.043 0.000 0.936 456 K CB 0.317 32.802 32.500 -0.025 0.000 0.722 456 K HN 0.109 nan 8.250 nan 0.000 0.446 457 R N -0.238 120.205 120.500 -0.094 0.000 2.363 457 R HA 0.105 4.442 4.340 -0.005 0.000 0.236 457 R C 0.439 176.743 176.300 0.006 0.000 0.966 457 R CA 0.636 56.677 56.100 -0.099 0.000 1.100 457 R CB -0.403 29.778 30.300 -0.199 0.000 1.125 457 R HN 0.369 nan 8.270 nan 0.000 0.514 458 G N 1.817 110.653 108.800 0.060 0.000 2.338 458 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.296 458 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.296 458 G C -0.091 174.865 174.900 0.094 0.000 1.040 458 G CA 0.180 45.335 45.100 0.092 0.000 1.004 458 G HN 0.364 nan 8.290 nan 0.000 0.509 459 I N -0.115 120.533 120.570 0.131 0.000 2.498 459 I HA 0.492 4.658 4.170 -0.005 0.000 0.290 459 I C 0.365 176.632 176.117 0.250 0.000 1.032 459 I CA -1.201 60.181 61.300 0.136 0.000 1.073 459 I CB 1.844 39.901 38.000 0.095 0.000 1.251 459 I HN 0.044 nan 8.210 nan 0.000 0.426 460 I N 5.782 126.482 120.570 0.217 0.000 2.359 460 I HA 0.155 4.322 4.170 -0.005 0.000 0.294 460 I C 0.258 176.544 176.117 0.282 0.000 0.987 460 I CA -0.442 61.015 61.300 0.263 0.000 1.225 460 I CB 1.262 39.386 38.000 0.207 0.000 1.366 460 I HN 0.600 nan 8.210 nan 0.000 0.466 461 Y N 6.168 126.540 120.300 0.119 0.000 2.153 461 Y HA 0.002 4.548 4.550 -0.005 0.000 0.289 461 Y C 1.520 177.437 175.900 0.028 0.000 1.119 461 Y CA 0.936 59.078 58.100 0.071 0.000 1.116 461 Y CB 0.100 38.569 38.460 0.015 0.000 1.004 461 Y HN 0.566 nan 8.280 nan 0.000 0.501 462 R N -0.065 120.389 120.500 -0.076 0.000 3.936 462 R HA -0.216 4.121 4.340 -0.005 0.000 0.366 462 R C -0.529 175.531 176.300 -0.401 0.000 1.158 462 R CA 1.045 57.031 56.100 -0.190 0.000 0.969 462 R CB -2.051 28.201 30.300 -0.081 0.000 1.504 462 R HN 0.393 nan 8.270 nan 0.000 0.538 463 D N -0.136 119.790 120.400 -0.791 0.000 2.848 463 D HA 0.101 4.738 4.640 -0.005 0.000 0.303 463 D C -0.897 174.871 176.300 -0.887 0.000 1.665 463 D CA -0.388 53.115 54.000 -0.829 0.000 0.807 463 D CB 0.339 40.671 40.800 -0.780 0.000 1.288 463 D HN -0.014 nan 8.370 nan 0.000 0.441 464 L N 2.476 123.359 121.223 -0.566 0.000 2.534 464 L HA 0.242 4.579 4.340 -0.005 0.000 0.271 464 L C 0.139 176.805 176.870 -0.340 0.000 1.178 464 L CA 1.000 55.748 54.840 -0.154 0.000 0.907 464 L CB -0.404 41.716 42.059 0.103 0.000 1.164 464 L HN 0.197 nan 8.230 nan 0.000 0.482 465 K N 2.846 123.034 120.400 -0.354 0.000 2.597 465 K HA 0.272 4.589 4.320 -0.005 0.000 0.282 465 K C 0.236 176.729 176.600 -0.179 0.000 0.975 465 K CA -0.949 54.960 56.287 -0.630 0.000 0.867 465 K CB 0.534 32.420 32.500 -1.024 0.000 1.465 465 K HN 0.285 nan 8.250 nan 0.000 0.417 466 L N 0.619 121.831 121.223 -0.018 0.000 2.089 466 L HA -0.243 4.094 4.340 -0.005 0.000 0.213 466 L C 1.443 178.309 176.870 -0.007 0.000 1.079 466 L CA 1.638 56.506 54.840 0.047 0.000 0.758 466 L CB -0.466 41.656 42.059 0.104 0.000 0.891 466 L HN 0.740 nan 8.230 nan 0.000 0.433 467 D N -0.212 120.163 120.400 -0.042 0.000 2.218 467 D HA -0.134 4.503 4.640 -0.005 0.000 0.204 467 D C 1.541 177.787 176.300 -0.090 0.000 0.976 467 D CA 0.970 54.940 54.000 -0.050 0.000 0.853 467 D CB -0.240 40.539 40.800 -0.035 0.000 0.939 467 D HN 0.330 nan 8.370 nan 0.000 0.481 468 N N -0.288 118.350 118.700 -0.103 0.000 2.398 468 N HA 0.007 4.744 4.740 -0.005 0.000 0.188 468 N C -0.453 175.004 175.510 -0.088 0.000 1.122 468 N CA 0.129 53.109 53.050 -0.116 0.000 0.866 468 N CB 0.850 39.275 38.487 -0.103 0.000 0.970 468 N HN -0.029 nan 8.380 nan 0.000 0.462 469 V N 1.192 121.070 119.914 -0.060 0.000 2.487 469 V HA 0.473 4.590 4.120 -0.005 0.000 0.298 469 V C -0.006 176.053 176.094 -0.058 0.000 1.028 469 V CA -0.542 61.732 62.300 -0.044 0.000 0.860 469 V CB 1.916 33.735 31.823 -0.007 0.000 0.991 469 V HN -0.013 nan 8.190 nan 0.000 0.427 470 M N 4.243 123.804 119.600 -0.066 0.000 2.821 470 M HA 0.699 5.175 4.480 -0.005 0.000 0.294 470 M C -1.349 174.915 176.300 -0.060 0.000 1.195 470 M CA -0.770 54.483 55.300 -0.079 0.000 0.784 470 M CB 2.441 34.983 32.600 -0.097 0.000 1.755 470 M HN 0.346 nan 8.290 nan 0.000 0.477 471 L N 1.165 122.364 121.223 -0.039 0.000 2.362 471 L HA 0.417 4.754 4.340 -0.005 0.000 0.275 471 L C -0.848 176.001 176.870 -0.035 0.000 0.998 471 L CA -1.068 53.762 54.840 -0.017 0.000 0.820 471 L CB 1.584 43.647 42.059 0.007 0.000 1.270 471 L HN 0.668 nan 8.230 nan 0.000 0.415 472 D N 0.675 121.071 120.400 -0.007 0.000 2.414 472 D HA 0.087 4.724 4.640 -0.005 0.000 0.251 472 D C 1.010 177.281 176.300 -0.049 0.000 1.252 472 D CA -0.485 53.488 54.000 -0.045 0.000 0.999 472 D CB 0.487 41.275 40.800 -0.020 0.000 1.093 472 D HN 0.438 nan 8.370 nan 0.000 0.515 473 S N -0.154 115.506 115.700 -0.066 0.000 2.380 473 S HA -0.234 4.233 4.470 -0.005 0.000 0.229 473 S C 1.469 176.038 174.600 -0.052 0.000 1.043 473 S CA 1.378 59.540 58.200 -0.064 0.000 1.038 473 S CB -0.522 62.648 63.200 -0.050 0.000 0.872 473 S HN 0.619 nan 8.310 nan 0.000 0.456 474 E N 0.930 121.136 120.200 0.011 0.000 2.204 474 E HA 0.029 4.376 4.350 -0.005 0.000 0.194 474 E C 1.570 178.172 176.600 0.004 0.000 0.989 474 E CA 0.825 57.264 56.400 0.065 0.000 0.824 474 E CB -0.589 29.247 29.700 0.226 0.000 0.756 474 E HN 0.705 nan 8.360 nan 0.000 0.477 475 G N 1.315 110.103 108.800 -0.021 0.000 2.138 475 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.193 475 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.193 475 G C 0.018 174.950 174.900 0.054 0.000 0.998 475 G CA -0.156 44.865 45.100 -0.131 0.000 0.668 475 G HN 0.311 nan 8.290 nan 0.000 0.516 476 H N -0.452 118.703 119.070 0.141 0.000 2.509 476 H HA 0.440 4.992 4.556 -0.007 0.000 0.359 476 H C 0.487 175.895 175.328 0.134 0.000 1.253 476 H CA -0.268 55.934 56.048 0.255 0.000 1.373 476 H CB 1.182 31.119 29.762 0.292 0.000 1.555 476 H HN 0.010 nan 8.280 nan 0.000 0.586 477 I N 2.055 122.753 120.570 0.212 0.000 2.474 477 I HA 0.035 4.201 4.170 -0.005 0.000 0.287 477 I C 0.351 176.577 176.117 0.182 0.000 1.048 477 I CA -0.130 61.208 61.300 0.064 0.000 1.383 477 I CB 0.543 38.478 38.000 -0.108 0.000 1.412 477 I HN 0.262 nan 8.210 nan 0.000 0.531 478 K N 7.520 127.970 120.400 0.084 0.000 2.545 478 K HA 0.520 4.837 4.320 -0.005 0.000 0.252 478 K C -0.695 175.923 176.600 0.030 0.000 0.948 478 K CA -0.524 55.811 56.287 0.080 0.000 0.827 478 K CB 2.243 34.767 32.500 0.040 0.000 1.128 478 K HN 0.427 nan 8.250 nan 0.000 0.429 479 I N 2.021 122.616 120.570 0.042 0.000 2.395 479 I HA 0.408 4.574 4.170 -0.005 0.000 0.289 479 I C 0.520 176.606 176.117 -0.052 0.000 1.023 479 I CA -0.557 60.721 61.300 -0.037 0.000 1.350 479 I CB 1.372 39.316 38.000 -0.093 0.000 1.409 479 I HN 0.522 nan 8.210 nan 0.000 0.507 480 A N 4.253 126.956 122.820 -0.195 0.000 2.414 480 A HA 0.629 4.945 4.320 -0.005 0.000 0.278 480 A C -0.535 176.727 177.584 -0.537 0.000 1.228 480 A CA -0.446 51.459 52.037 -0.220 0.000 0.857 480 A CB 1.041 19.964 19.000 -0.128 0.000 1.389 480 A HN 0.784 nan 8.150 nan 0.000 0.452 481 D N -1.836 118.350 120.400 -0.358 0.000 4.844 481 D HA -0.149 4.488 4.640 -0.005 0.000 0.239 481 D C -1.029 175.010 176.300 -0.435 0.000 1.115 481 D CA 0.780 54.612 54.000 -0.280 0.000 1.241 481 D CB -0.972 39.708 40.800 -0.200 0.000 0.748 481 D HN 0.431 nan 8.370 nan 0.000 0.368 482 F N 1.055 121.061 119.950 0.093 0.000 2.805 482 F HA 0.371 4.895 4.527 -0.006 0.000 0.317 482 F C 2.114 177.976 175.800 0.104 0.000 1.146 482 F CA -0.045 58.053 58.000 0.162 0.000 1.265 482 F CB 0.874 39.927 39.000 0.088 0.000 0.992 482 F HN 0.372 nan 8.300 nan 0.000 0.511 483 G N -0.013 108.872 108.800 0.141 0.000 2.535 483 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.218 483 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.218 483 G C 1.259 176.204 174.900 0.076 0.000 1.122 483 G CA 0.612 45.768 45.100 0.093 0.000 0.769 483 G HN 0.353 nan 8.290 nan 0.000 0.549 484 M N -0.179 119.462 119.600 0.067 0.000 2.306 484 M HA 0.216 4.693 4.480 -0.005 0.000 0.292 484 M C 0.392 176.733 176.300 0.069 0.000 1.018 484 M CA -0.513 54.802 55.300 0.024 0.000 1.007 484 M CB 0.987 33.543 32.600 -0.073 0.000 1.510 484 M HN -0.031 nan 8.290 nan 0.000 0.537 485 C N 2.604 121.999 119.300 0.158 0.000 2.692 485 C HA 0.043 4.500 4.460 -0.005 0.000 0.409 485 C C 0.808 175.866 174.990 0.113 0.000 1.284 485 C CA 0.203 59.335 59.018 0.190 0.000 1.909 485 C CB -0.396 27.496 27.740 0.252 0.000 2.713 485 C HN 0.260 nan 8.230 nan 0.000 0.649 486 K N 1.606 122.069 120.400 0.104 0.000 2.376 486 K HA 0.363 4.679 4.320 -0.005 0.000 0.257 486 K C -0.299 176.308 176.600 0.010 0.000 0.939 486 K CA -0.066 56.254 56.287 0.054 0.000 0.809 486 K CB 0.769 33.307 32.500 0.063 0.000 1.121 486 K HN 0.725 nan 8.250 nan 0.000 0.425 487 E N 1.902 122.050 120.200 -0.086 0.000 2.342 487 E HA 0.170 4.516 4.350 -0.005 0.000 0.257 487 E C -0.642 175.847 176.600 -0.184 0.000 1.150 487 E CA -0.444 55.797 56.400 -0.266 0.000 0.926 487 E CB 0.391 29.701 29.700 -0.650 0.000 1.074 487 E HN 0.759 nan 8.360 nan 0.000 0.449 488 H N -0.308 118.784 119.070 0.036 0.000 2.791 488 H HA -0.146 4.407 4.556 -0.005 0.000 0.302 488 H C -0.485 174.857 175.328 0.023 0.000 1.198 488 H CA -0.064 55.998 56.048 0.023 0.000 1.145 488 H CB -0.939 28.832 29.762 0.015 0.000 1.385 488 H HN 0.194 nan 8.280 nan 0.000 0.409 489 M N 0.888 120.552 119.600 0.106 0.000 3.266 489 M HA 0.412 4.889 4.480 -0.005 0.000 0.260 489 M C -0.003 176.342 176.300 0.076 0.000 1.319 489 M CA 0.733 56.079 55.300 0.076 0.000 1.412 489 M CB -0.295 32.344 32.600 0.065 0.000 1.113 489 M HN 0.359 nan 8.290 nan 0.000 0.588 493 V N 2.454 122.378 119.914 0.017 0.000 2.924 493 V HA 0.562 4.678 4.120 -0.005 0.000 0.305 493 V C 0.759 176.840 176.094 -0.022 0.000 1.073 493 V CA 0.789 63.092 62.300 0.004 0.000 1.098 493 V CB 0.891 32.726 31.823 0.019 0.000 1.000 493 V HN 1.114 nan 8.190 nan 0.000 0.484 494 T N -0.600 113.921 114.554 -0.055 0.000 2.868 494 T HA 0.678 5.025 4.350 -0.005 0.000 0.306 494 T C -0.653 173.930 174.700 -0.196 0.000 1.224 494 T CA -0.296 61.725 62.100 -0.132 0.000 1.012 494 T CB 2.035 70.845 68.868 -0.097 0.000 1.221 494 T HN 1.008 nan 8.240 nan 0.000 0.499 495 T N -0.068 114.242 114.554 -0.407 0.000 2.903 495 T HA 0.582 4.929 4.350 -0.005 0.000 0.299 495 T C -0.546 173.885 174.700 -0.448 0.000 1.093 495 T CA -0.897 60.978 62.100 -0.375 0.000 1.002 495 T CB 1.630 70.300 68.868 -0.330 0.000 1.127 495 T HN 0.792 nan 8.240 nan 0.000 0.488 496 R N 1.634 122.068 120.500 -0.109 0.000 2.652 496 R HA 0.308 4.645 4.340 -0.005 0.000 0.372 496 R C 0.210 176.659 176.300 0.249 0.000 1.104 496 R CA -0.452 55.714 56.100 0.110 0.000 1.072 496 R CB 0.439 30.834 30.300 0.159 0.000 1.367 496 R HN 0.630 nan 8.270 nan 0.000 0.577 497 E N 1.903 122.225 120.200 0.204 0.000 2.180 497 E HA 0.007 4.354 4.350 -0.005 0.000 0.283 497 E C -1.059 175.702 176.600 0.269 0.000 1.061 497 E CA -0.619 55.923 56.400 0.238 0.000 0.861 497 E CB 0.481 30.270 29.700 0.148 0.000 1.056 497 E HN 0.136 nan 8.360 nan 0.000 0.407 498 F N 6.894 126.915 119.950 0.118 0.000 2.502 498 F HA 0.258 4.782 4.527 -0.005 0.000 0.371 498 F C -0.414 175.381 175.800 -0.007 0.000 1.083 498 F CA -0.167 57.816 58.000 -0.028 0.000 1.174 498 F CB -0.020 38.950 39.000 -0.051 0.000 1.096 498 F HN 0.626 nan 8.300 nan 0.000 0.545 499 C N 3.589 122.387 119.300 -0.836 0.000 3.224 499 C HA 0.927 5.383 4.460 -0.005 0.000 0.348 499 C C -0.305 174.372 174.990 -0.522 0.000 1.242 499 C CA -0.360 58.273 59.018 -0.642 0.000 1.180 499 C CB 1.128 28.726 27.740 -0.236 0.000 1.458 499 C HN 1.775 nan 8.230 nan 0.000 0.485 500 G N 0.806 109.381 108.800 -0.375 0.000 2.347 500 G HA2 0.480 4.437 3.960 -0.005 0.000 0.341 500 G HA3 0.480 4.437 3.960 -0.005 0.000 0.341 500 G C -0.902 173.891 174.900 -0.178 0.000 1.287 500 G CA -0.162 44.778 45.100 -0.268 0.000 0.984 500 G HN 1.499 nan 8.290 nan 0.000 0.526 501 T N 3.181 117.670 114.554 -0.108 0.000 2.737 501 T HA 0.462 4.809 4.350 -0.005 0.000 0.296 501 T C -1.104 173.690 174.700 0.156 0.000 0.922 501 T CA -0.426 61.684 62.100 0.017 0.000 1.079 501 T CB 1.581 70.439 68.868 -0.018 0.000 0.892 501 T HN 0.307 nan 8.240 nan 0.000 0.514 502 P HA -0.221 nan 4.420 nan 0.000 0.219 502 P C 1.016 178.465 177.300 0.249 0.000 1.159 502 P CA 1.387 64.668 63.100 0.302 0.000 0.944 502 P CB 0.074 31.947 31.700 0.288 0.000 0.792 503 D N -3.091 117.445 120.400 0.226 0.000 2.271 503 D HA -0.186 4.451 4.640 -0.005 0.000 0.207 503 D C 1.181 177.485 176.300 0.007 0.000 0.983 503 D CA 1.070 55.131 54.000 0.102 0.000 0.878 503 D CB -0.533 40.275 40.800 0.013 0.000 0.920 503 D HN 0.388 nan 8.370 nan 0.000 0.479 504 Y N -0.220 120.136 120.300 0.093 0.000 2.458 504 Y HA 0.298 4.844 4.550 -0.006 0.000 0.256 504 Y C 0.627 176.582 175.900 0.092 0.000 1.159 504 Y CA -0.421 57.758 58.100 0.133 0.000 1.261 504 Y CB 0.099 38.594 38.460 0.059 0.000 1.119 504 Y HN -0.099 nan 8.280 nan 0.000 0.524 505 I N 0.808 121.378 120.570 -0.000 0.000 2.575 505 I HA 0.229 4.396 4.170 -0.005 0.000 0.285 505 I C 0.723 176.418 176.117 -0.704 0.000 1.085 505 I CA -0.700 60.406 61.300 -0.323 0.000 1.403 505 I CB 0.732 38.436 38.000 -0.493 0.000 1.409 505 I HN 0.057 nan 8.210 nan 0.000 0.557 506 A N 7.965 130.264 122.820 -0.868 0.000 2.366 506 A HA 0.303 4.620 4.320 -0.005 0.000 0.249 506 A C -1.625 175.310 177.584 -1.083 0.000 1.084 506 A CA -1.076 50.142 52.037 -1.364 0.000 0.794 506 A CB -0.184 18.361 19.000 -0.758 0.000 1.034 506 A HN 0.542 nan 8.150 nan 0.000 0.491 507 P HA -0.249 nan 4.420 nan 0.000 0.215 507 P C 1.363 178.367 177.300 -0.493 0.000 1.163 507 P CA 1.926 64.598 63.100 -0.713 0.000 0.894 507 P CB -0.004 31.324 31.700 -0.620 0.000 0.791 508 E N 0.051 120.004 120.200 -0.411 0.000 2.097 508 E HA -0.197 4.150 4.350 -0.005 0.000 0.196 508 E C 2.098 178.548 176.600 -0.249 0.000 1.000 508 E CA 1.387 57.647 56.400 -0.234 0.000 0.804 508 E CB -1.497 28.138 29.700 -0.110 0.000 0.740 508 E HN 0.295 nan 8.360 nan 0.000 0.454 509 I N 0.826 121.137 120.570 -0.432 0.000 2.264 509 I HA -0.246 3.921 4.170 -0.005 0.000 0.248 509 I C 2.597 178.454 176.117 -0.434 0.000 1.111 509 I CA 1.078 62.113 61.300 -0.442 0.000 1.382 509 I CB -0.192 37.439 38.000 -0.614 0.000 1.060 509 I HN 0.039 nan 8.210 nan 0.000 0.418 510 I N 0.377 120.671 120.570 -0.460 0.000 2.277 510 I HA -0.191 3.976 4.170 -0.005 0.000 0.243 510 I C 2.724 178.721 176.117 -0.200 0.000 1.094 510 I CA 1.100 62.160 61.300 -0.401 0.000 1.393 510 I CB -0.429 37.288 38.000 -0.473 0.000 1.078 510 I HN 0.111 nan 8.210 nan 0.000 0.417 511 A N -0.439 122.299 122.820 -0.137 0.000 2.024 511 A HA -0.258 4.059 4.320 -0.005 0.000 0.220 511 A C 1.136 178.827 177.584 0.179 0.000 1.164 511 A CA 1.287 53.331 52.037 0.011 0.000 0.643 511 A CB -0.701 18.279 19.000 -0.033 0.000 0.806 511 A HN 0.612 nan 8.150 nan 0.000 0.451 512 Y N -2.020 118.286 120.300 0.010 0.000 4.644 512 Y HA -0.203 4.344 4.550 -0.005 0.000 0.241 512 Y C 0.504 176.443 175.900 0.064 0.000 1.077 512 Y CA 0.547 58.683 58.100 0.061 0.000 2.080 512 Y CB -2.356 36.129 38.460 0.042 0.000 1.613 512 Y HN 0.539 nan 8.280 nan 0.000 0.686 513 Q N 1.250 121.140 119.800 0.149 0.000 2.386 513 Q HA 0.078 4.415 4.340 -0.005 0.000 0.282 513 Q C -2.073 174.027 176.000 0.165 0.000 1.050 513 Q CA -1.360 54.517 55.803 0.124 0.000 0.918 513 Q CB 0.280 29.064 28.738 0.076 0.000 1.266 513 Q HN 0.055 nan 8.270 nan 0.000 0.423 514 P HA -0.049 nan 4.420 nan 0.000 0.267 514 P C -1.411 175.923 177.300 0.055 0.000 1.205 514 P CA 0.573 63.681 63.100 0.013 0.000 0.765 514 P CB 0.143 31.838 31.700 -0.007 0.000 0.828 515 Y N 0.843 121.148 120.300 0.007 0.000 2.576 515 Y HA 0.845 5.391 4.550 -0.005 0.000 0.346 515 Y C 0.307 176.214 175.900 0.012 0.000 1.018 515 Y CA -1.291 56.809 58.100 -0.000 0.000 1.050 515 Y CB 0.655 39.095 38.460 -0.033 0.000 1.280 515 Y HN 0.438 nan 8.280 nan 0.000 0.474 516 G N 0.856 109.791 108.800 0.225 0.000 2.857 516 G HA2 0.195 4.152 3.960 -0.005 0.000 0.217 516 G HA3 0.195 4.152 3.960 -0.005 0.000 0.217 516 G C 0.078 175.098 174.900 0.200 0.000 1.357 516 G CA -0.746 44.441 45.100 0.145 0.000 1.033 516 G HN 0.918 nan 8.290 nan 0.000 0.571 517 K N -0.273 120.174 120.400 0.078 0.000 2.520 517 K HA -0.135 4.182 4.320 -0.005 0.000 0.197 517 K C 2.204 178.810 176.600 0.009 0.000 1.044 517 K CA 1.837 58.081 56.287 -0.073 0.000 0.938 517 K CB -0.296 32.016 32.500 -0.313 0.000 0.767 517 K HN 0.375 nan 8.250 nan 0.000 0.481 518 S N 0.778 116.577 115.700 0.165 0.000 2.374 518 S HA -0.175 4.292 4.470 -0.005 0.000 0.227 518 S C 2.116 176.841 174.600 0.209 0.000 1.037 518 S CA 1.546 59.896 58.200 0.251 0.000 1.024 518 S CB -1.069 62.256 63.200 0.209 0.000 0.861 518 S HN 0.326 nan 8.310 nan 0.000 0.456 519 V N 0.114 120.073 119.914 0.076 0.000 2.594 519 V HA -0.115 4.002 4.120 -0.005 0.000 0.253 519 V C 2.034 178.180 176.094 0.087 0.000 1.069 519 V CA 2.122 64.408 62.300 -0.023 0.000 1.082 519 V CB -1.138 30.492 31.823 -0.322 0.000 0.680 519 V HN 0.242 nan 8.190 nan 0.000 0.469 520 D N -0.194 120.222 120.400 0.025 0.000 2.144 520 D HA -0.109 4.528 4.640 -0.005 0.000 0.200 520 D C 1.793 178.079 176.300 -0.023 0.000 0.978 520 D CA 1.609 55.587 54.000 -0.038 0.000 0.833 520 D CB -0.308 40.423 40.800 -0.116 0.000 0.961 520 D HN 0.727 nan 8.370 nan 0.000 0.470 521 W N 0.228 121.673 121.300 0.243 0.000 2.436 521 W HA -0.055 4.601 4.660 -0.006 0.000 0.284 521 W C 2.359 179.058 176.519 0.299 0.000 1.225 521 W CA -0.255 57.240 57.345 0.250 0.000 1.271 521 W CB -0.301 29.267 29.460 0.179 0.000 1.114 521 W HN 0.055 nan 8.180 nan 0.000 0.559 522 W N 1.311 122.798 121.300 0.313 0.000 2.354 522 W HA -0.243 4.414 4.660 -0.005 0.000 0.315 522 W C 2.139 178.780 176.519 0.204 0.000 1.206 522 W CA 2.605 60.071 57.345 0.202 0.000 1.290 522 W CB -0.957 28.547 29.460 0.073 0.000 1.152 522 W HN -0.100 nan 8.180 nan 0.000 0.489 523 A N -0.243 122.848 122.820 0.452 0.000 1.940 523 A HA -0.297 4.020 4.320 -0.005 0.000 0.219 523 A C 1.860 179.638 177.584 0.323 0.000 1.176 523 A CA 1.835 54.107 52.037 0.392 0.000 0.631 523 A CB -1.706 17.471 19.000 0.295 0.000 0.814 523 A HN 0.541 nan 8.150 nan 0.000 0.446 524 Y N 0.846 121.256 120.300 0.183 0.000 2.224 524 Y HA -0.073 4.474 4.550 -0.006 0.000 0.289 524 Y C 2.389 178.381 175.900 0.154 0.000 1.146 524 Y CA 1.410 59.623 58.100 0.189 0.000 1.182 524 Y CB -0.698 37.912 38.460 0.250 0.000 0.983 524 Y HN 0.224 nan 8.280 nan 0.000 0.524 525 G N -0.514 108.367 108.800 0.135 0.000 2.421 525 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.216 525 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.216 525 G C 1.691 176.500 174.900 -0.152 0.000 1.171 525 G CA 1.371 46.416 45.100 -0.090 0.000 0.775 525 G HN 0.360 nan 8.290 nan 0.000 0.543 526 V N 0.849 120.664 119.914 -0.165 0.000 2.358 526 V HA -0.107 4.009 4.120 -0.005 0.000 0.246 526 V C 2.663 178.742 176.094 -0.026 0.000 1.047 526 V CA 1.683 63.894 62.300 -0.147 0.000 1.035 526 V CB -0.398 31.321 31.823 -0.173 0.000 0.658 526 V HN 0.413 nan 8.190 nan 0.000 0.452 527 L N -0.697 120.571 121.223 0.074 0.000 2.056 527 L HA -0.129 4.207 4.340 -0.005 0.000 0.207 527 L C 2.332 179.227 176.870 0.042 0.000 1.078 527 L CA 1.533 56.463 54.840 0.151 0.000 0.749 527 L CB -0.182 42.014 42.059 0.229 0.000 0.901 527 L HN 0.275 nan 8.230 nan 0.000 0.433 528 L N -1.125 120.041 121.223 -0.095 0.000 2.079 528 L HA -0.287 4.049 4.340 -0.005 0.000 0.210 528 L C 2.493 179.339 176.870 -0.040 0.000 1.081 528 L CA 1.615 56.364 54.840 -0.151 0.000 0.752 528 L CB -0.389 41.422 42.059 -0.413 0.000 0.896 528 L HN 0.406 nan 8.230 nan 0.000 0.433 529 Y N 0.688 120.906 120.300 -0.135 0.000 2.181 529 Y HA -0.284 4.263 4.550 -0.005 0.000 0.288 529 Y C 2.365 178.220 175.900 -0.075 0.000 1.146 529 Y CA 2.050 60.088 58.100 -0.103 0.000 1.164 529 Y CB -0.043 38.327 38.460 -0.150 0.000 0.982 529 Y HN 0.276 nan 8.280 nan 0.000 0.515 530 E N -0.092 120.137 120.200 0.049 0.000 2.031 530 E HA -0.254 4.093 4.350 -0.005 0.000 0.193 530 E C 2.249 178.775 176.600 -0.124 0.000 0.994 530 E CA 1.657 58.039 56.400 -0.030 0.000 0.800 530 E CB -0.265 29.456 29.700 0.035 0.000 0.752 530 E HN 0.525 nan 8.360 nan 0.000 0.447 531 M N 0.633 120.210 119.600 -0.039 0.000 2.226 531 M HA -0.276 4.201 4.480 -0.005 0.000 0.257 531 M C 2.520 178.788 176.300 -0.052 0.000 1.070 531 M CA 1.733 57.035 55.300 0.003 0.000 1.087 531 M CB -0.717 32.039 32.600 0.260 0.000 1.278 531 M HN 0.181 nan 8.290 nan 0.000 0.426 532 L N -0.735 120.445 121.223 -0.071 0.000 2.042 532 L HA -0.182 4.155 4.340 -0.005 0.000 0.210 532 L C 2.486 179.219 176.870 -0.228 0.000 1.076 532 L CA 1.423 56.200 54.840 -0.106 0.000 0.749 532 L CB -0.679 41.310 42.059 -0.117 0.000 0.893 532 L HN 0.375 nan 8.230 nan 0.000 0.432 533 A N -1.229 121.328 122.820 -0.438 0.000 2.303 533 A HA 0.339 4.655 4.320 -0.005 0.000 0.217 533 A C 1.668 179.094 177.584 -0.264 0.000 1.205 533 A CA 0.600 52.379 52.037 -0.430 0.000 0.875 533 A CB 0.043 18.555 19.000 -0.813 0.000 0.910 533 A HN 0.471 nan 8.150 nan 0.000 0.501 534 G N -0.943 107.716 108.800 -0.236 0.000 2.203 534 G HA2 -0.226 3.730 3.960 -0.005 0.000 0.263 534 G HA3 -0.226 3.730 3.960 -0.005 0.000 0.263 534 G C -0.023 174.810 174.900 -0.112 0.000 1.012 534 G CA 0.817 45.811 45.100 -0.177 0.000 0.749 534 G HN 0.543 nan 8.290 nan 0.000 0.512 535 Q N -0.786 118.960 119.800 -0.089 0.000 2.456 535 Q HA 0.477 4.813 4.340 -0.005 0.000 0.284 535 Q C -2.792 173.294 176.000 0.144 0.000 1.061 535 Q CA -1.732 54.083 55.803 0.020 0.000 0.799 535 Q CB 2.852 31.619 28.738 0.049 0.000 1.445 535 Q HN 0.219 nan 8.270 nan 0.000 0.411 536 P HA 0.218 nan 4.420 nan 0.000 0.280 536 P C -2.207 175.041 177.300 -0.087 0.000 1.244 536 P CA -1.316 61.801 63.100 0.029 0.000 0.784 536 P CB 0.800 32.496 31.700 -0.006 0.000 0.913 537 P HA 0.088 nan 4.420 nan 0.000 0.233 537 P C -0.409 176.277 177.300 -1.023 0.000 1.167 537 P CA 1.106 63.573 63.100 -1.056 0.000 0.770 537 P CB 0.052 30.985 31.700 -1.277 0.000 0.837 538 F N -0.100 119.743 119.950 -0.179 0.000 2.613 538 F HA 0.459 4.983 4.527 -0.005 0.000 0.314 538 F C -0.194 175.528 175.800 -0.130 0.000 1.075 538 F CA -0.812 57.107 58.000 -0.135 0.000 0.945 538 F CB 1.661 40.639 39.000 -0.037 0.000 1.310 538 F HN -0.234 nan 8.300 nan 0.000 0.467 539 D N -0.871 119.555 120.400 0.043 0.000 2.643 539 D HA 0.769 5.406 4.640 -0.005 0.000 0.283 539 D C -0.783 175.513 176.300 -0.006 0.000 1.242 539 D CA -0.965 53.034 54.000 -0.002 0.000 0.863 539 D CB 1.823 42.591 40.800 -0.053 0.000 1.382 539 D HN 0.852 nan 8.370 nan 0.000 0.444 540 G N -0.914 107.880 108.800 -0.010 0.000 2.384 540 G HA2 0.272 4.229 3.960 -0.005 0.000 0.300 540 G HA3 0.272 4.229 3.960 -0.005 0.000 0.300 540 G C -0.017 174.872 174.900 -0.019 0.000 1.582 540 G CA -0.719 44.372 45.100 -0.015 0.000 0.875 540 G HN 0.304 nan 8.290 nan 0.000 0.628 541 E N -0.085 120.100 120.200 -0.025 0.000 2.049 541 E HA -0.108 4.239 4.350 -0.005 0.000 0.198 541 E C 0.917 177.497 176.600 -0.034 0.000 1.007 541 E CA 2.342 58.726 56.400 -0.027 0.000 0.809 541 E CB -0.012 29.672 29.700 -0.027 0.000 0.749 541 E HN 0.786 nan 8.360 nan 0.000 0.450 542 D N -2.002 118.368 120.400 -0.050 0.000 2.687 542 D HA 0.112 4.749 4.640 -0.005 0.000 0.264 542 D C 0.854 177.083 176.300 -0.118 0.000 1.091 542 D CA -0.631 53.325 54.000 -0.074 0.000 1.123 542 D CB 0.404 41.157 40.800 -0.079 0.000 1.407 542 D HN -0.145 nan 8.370 nan 0.000 0.591 543 E N -0.426 119.663 120.200 -0.185 0.000 2.070 543 E HA -0.289 4.058 4.350 -0.005 0.000 0.197 543 E C 0.691 176.992 176.600 -0.499 0.000 1.004 543 E CA 2.192 58.370 56.400 -0.372 0.000 0.805 543 E CB -0.122 29.301 29.700 -0.462 0.000 0.744 543 E HN 0.513 nan 8.360 nan 0.000 0.451 544 D N 0.101 120.291 120.400 -0.350 0.000 2.097 544 D HA -0.200 4.436 4.640 -0.005 0.000 0.195 544 D C 1.857 178.101 176.300 -0.093 0.000 0.989 544 D CA 1.393 55.251 54.000 -0.237 0.000 0.827 544 D CB -0.311 40.403 40.800 -0.144 0.000 0.966 544 D HN 0.229 nan 8.370 nan 0.000 0.456 545 E N 0.116 120.273 120.200 -0.073 0.000 2.086 545 E HA -0.229 4.118 4.350 -0.005 0.000 0.200 545 E C 1.861 178.467 176.600 0.009 0.000 1.012 545 E CA 0.809 57.193 56.400 -0.025 0.000 0.812 545 E CB -0.279 29.402 29.700 -0.032 0.000 0.743 545 E HN 0.221 nan 8.360 nan 0.000 0.453 546 L N -0.420 120.805 121.223 0.003 0.000 2.017 546 L HA -0.132 4.204 4.340 -0.005 0.000 0.208 546 L C 2.002 178.990 176.870 0.197 0.000 1.073 546 L CA 1.742 56.633 54.840 0.085 0.000 0.745 546 L CB -0.572 41.539 42.059 0.087 0.000 0.894 546 L HN 0.171 nan 8.230 nan 0.000 0.432 547 F N -0.323 119.586 119.950 -0.067 0.000 2.186 547 F HA -0.135 4.389 4.527 -0.006 0.000 0.299 547 F C 2.719 178.454 175.800 -0.108 0.000 1.090 547 F CA 1.121 59.056 58.000 -0.108 0.000 1.307 547 F CB -1.168 37.788 39.000 -0.073 0.000 1.019 547 F HN 0.265 nan 8.300 nan 0.000 0.489 548 Q N -0.200 119.689 119.800 0.149 0.000 2.096 548 Q HA -0.202 4.135 4.340 -0.005 0.000 0.204 548 Q C 2.520 178.558 176.000 0.064 0.000 0.982 548 Q CA 1.853 57.701 55.803 0.074 0.000 0.850 548 Q CB -0.372 28.398 28.738 0.055 0.000 0.901 548 Q HN 0.357 nan 8.270 nan 0.000 0.422 549 S N 0.235 115.980 115.700 0.075 0.000 2.359 549 S HA -0.133 4.334 4.470 -0.005 0.000 0.224 549 S C 1.937 176.615 174.600 0.130 0.000 1.035 549 S CA 1.038 59.317 58.200 0.131 0.000 1.018 549 S CB -0.216 63.054 63.200 0.117 0.000 0.876 549 S HN 0.396 nan 8.310 nan 0.000 0.448 550 I N 0.285 120.737 120.570 -0.196 0.000 2.567 550 I HA -0.120 4.046 4.170 -0.005 0.000 0.257 550 I C 2.343 178.272 176.117 -0.314 0.000 1.184 550 I CA 1.093 61.989 61.300 -0.672 0.000 1.451 550 I CB -0.111 37.459 38.000 -0.718 0.000 1.089 550 I HN 0.369 nan 8.210 nan 0.000 0.441 551 M N -0.725 118.791 119.600 -0.140 0.000 2.516 551 M HA 0.010 4.486 4.480 -0.005 0.000 0.259 551 M C 1.439 177.745 176.300 0.010 0.000 1.146 551 M CA 1.277 56.514 55.300 -0.104 0.000 1.122 551 M CB 0.395 32.934 32.600 -0.102 0.000 1.341 551 M HN 0.028 nan 8.290 nan 0.000 0.478 552 E N -2.157 118.094 120.200 0.085 0.000 2.572 552 E HA 0.085 4.431 4.350 -0.005 0.000 0.220 552 E C 0.134 176.846 176.600 0.188 0.000 0.945 552 E CA -0.098 56.370 56.400 0.115 0.000 1.070 552 E CB 0.420 30.176 29.700 0.092 0.000 1.090 552 E HN 0.383 nan 8.360 nan 0.000 0.506 553 H N 1.621 120.799 119.070 0.179 0.000 2.548 553 H HA 0.244 4.797 4.556 -0.006 0.000 0.331 553 H C -0.816 174.616 175.328 0.173 0.000 1.093 553 H CA -0.086 56.077 56.048 0.191 0.000 1.367 553 H CB 0.656 30.587 29.762 0.281 0.000 1.455 553 H HN -0.033 nan 8.280 nan 0.000 0.519 554 N N 4.237 122.637 118.700 -0.499 0.000 2.439 554 N HA 0.110 4.846 4.740 -0.005 0.000 0.249 554 N C -0.626 174.434 175.510 -0.750 0.000 1.003 554 N CA -0.552 52.256 53.050 -0.404 0.000 0.942 554 N CB 1.801 40.162 38.487 -0.209 0.000 1.115 554 N HN 0.255 nan 8.380 nan 0.000 0.505 555 V N 2.495 122.046 119.914 -0.605 0.000 2.539 555 V HA -0.076 4.041 4.120 -0.005 0.000 0.300 555 V C 0.558 176.199 176.094 -0.754 0.000 1.019 555 V CA 0.300 62.109 62.300 -0.818 0.000 1.160 555 V CB -0.015 31.221 31.823 -0.978 0.000 0.901 555 V HN 0.780 nan 8.190 nan 0.000 0.481 556 S N 6.596 121.973 115.700 -0.539 0.000 2.464 556 S HA 0.426 4.892 4.470 -0.005 0.000 0.313 556 S C -0.630 173.845 174.600 -0.207 0.000 1.078 556 S CA -0.735 57.298 58.200 -0.278 0.000 1.096 556 S CB -0.233 62.906 63.200 -0.100 0.000 1.032 556 S HN 0.462 nan 8.310 nan 0.000 0.498 557 Y N 3.689 124.008 120.300 0.032 0.000 2.544 557 Y HA 0.296 4.843 4.550 -0.006 0.000 0.330 557 Y C -1.581 174.342 175.900 0.038 0.000 1.136 557 Y CA -1.884 56.269 58.100 0.088 0.000 1.417 557 Y CB 0.030 38.525 38.460 0.058 0.000 1.229 557 Y HN 0.508 nan 8.280 nan 0.000 0.532 558 P HA 0.074 nan 4.420 nan 0.000 0.275 558 P C -0.410 176.929 177.300 0.065 0.000 1.276 558 P CA -0.348 62.794 63.100 0.070 0.000 0.782 558 P CB 0.873 32.584 31.700 0.018 0.000 0.851 559 K N 1.298 121.730 120.400 0.054 0.000 2.675 559 K HA -0.029 4.287 4.320 -0.005 0.000 0.194 559 K C 1.298 177.910 176.600 0.020 0.000 1.029 559 K CA 0.491 56.802 56.287 0.039 0.000 0.980 559 K CB -0.265 32.254 32.500 0.030 0.000 0.803 559 K HN 0.410 nan 8.250 nan 0.000 0.493 560 S N 0.439 116.148 115.700 0.015 0.000 2.436 560 S HA -0.012 4.455 4.470 -0.005 0.000 0.228 560 S C 0.647 175.250 174.600 0.004 0.000 1.014 560 S CA 0.259 58.461 58.200 0.003 0.000 0.950 560 S CB 0.020 63.216 63.200 -0.006 0.000 0.784 560 S HN 0.101 nan 8.310 nan 0.000 0.504 561 L N 3.019 124.248 121.223 0.010 0.000 2.482 561 L HA 0.174 4.511 4.340 -0.005 0.000 0.273 561 L C 1.244 178.120 176.870 0.010 0.000 1.228 561 L CA -0.126 54.721 54.840 0.012 0.000 0.827 561 L CB -0.406 41.664 42.059 0.017 0.000 1.099 561 L HN 0.254 nan 8.230 nan 0.000 0.494 562 S N 1.546 117.260 115.700 0.023 0.000 2.625 562 S HA 0.168 4.635 4.470 -0.005 0.000 0.258 562 S C 0.892 175.497 174.600 0.008 0.000 1.256 562 S CA 0.128 58.342 58.200 0.024 0.000 0.983 562 S CB 0.383 63.612 63.200 0.049 0.000 1.032 562 S HN 0.686 nan 8.310 nan 0.000 0.572 563 K N -0.246 120.163 120.400 0.014 0.000 2.284 563 K HA 0.199 4.516 4.320 -0.005 0.000 0.198 563 K C 1.458 178.081 176.600 0.039 0.000 1.048 563 K CA 0.543 56.828 56.287 -0.004 0.000 0.987 563 K CB -0.221 32.274 32.500 -0.008 0.000 0.800 563 K HN 0.472 nan 8.250 nan 0.000 0.486 564 E N 1.327 121.596 120.200 0.114 0.000 2.107 564 E HA -0.011 4.335 4.350 -0.005 0.000 0.191 564 E C 1.880 178.668 176.600 0.313 0.000 0.982 564 E CA 1.354 57.917 56.400 0.272 0.000 0.809 564 E CB -0.242 29.624 29.700 0.277 0.000 0.756 564 E HN 0.461 nan 8.360 nan 0.000 0.459 565 A N 0.463 123.440 122.820 0.261 0.000 1.829 565 A HA -0.205 4.112 4.320 -0.005 0.000 0.216 565 A C 2.449 179.933 177.584 -0.166 0.000 1.207 565 A CA 1.782 53.865 52.037 0.077 0.000 0.622 565 A CB -1.126 17.950 19.000 0.127 0.000 0.846 565 A HN 0.142 nan 8.150 nan 0.000 0.447 566 V N 0.307 120.106 119.914 -0.192 0.000 2.546 566 V HA -0.242 3.875 4.120 -0.005 0.000 0.254 566 V C 2.866 178.699 176.094 -0.436 0.000 1.076 566 V CA 2.450 64.452 62.300 -0.497 0.000 1.087 566 V CB -0.685 30.856 31.823 -0.470 0.000 0.674 566 V HN 0.766 nan 8.190 nan 0.000 0.470 567 S N -0.699 114.898 115.700 -0.172 0.000 2.377 567 S HA -0.090 4.377 4.470 -0.005 0.000 0.223 567 S C 2.014 176.627 174.600 0.020 0.000 1.030 567 S CA 1.396 59.580 58.200 -0.027 0.000 0.970 567 S CB -0.234 63.038 63.200 0.120 0.000 0.830 567 S HN 0.563 nan 8.310 nan 0.000 0.473 568 I N 0.899 121.363 120.570 -0.178 0.000 2.315 568 I HA -0.165 4.001 4.170 -0.005 0.000 0.248 568 I C 2.123 178.073 176.117 -0.278 0.000 1.117 568 I CA 1.251 62.251 61.300 -0.501 0.000 1.404 568 I CB -0.304 37.001 38.000 -1.159 0.000 1.071 568 I HN 0.430 nan 8.210 nan 0.000 0.419 569 C N 1.054 120.213 119.300 -0.235 0.000 2.432 569 C HA -0.141 4.315 4.460 -0.005 0.000 0.277 569 C C 2.618 177.607 174.990 -0.003 0.000 1.249 569 C CA 0.899 59.876 59.018 -0.068 0.000 1.725 569 C CB -1.040 26.809 27.740 0.181 0.000 2.028 569 C HN 0.466 nan 8.230 nan 0.000 0.477 570 K N 0.675 121.075 120.400 -0.001 0.000 2.032 570 K HA -0.109 4.208 4.320 -0.005 0.000 0.209 570 K C 2.265 178.885 176.600 0.034 0.000 1.048 570 K CA 1.757 58.071 56.287 0.046 0.000 0.927 570 K CB -0.638 31.866 32.500 0.007 0.000 0.712 570 K HN 0.592 nan 8.250 nan 0.000 0.441 571 G N 1.489 110.300 108.800 0.019 0.000 2.440 571 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.218 571 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.218 571 G C 1.482 176.412 174.900 0.050 0.000 1.154 571 G CA 0.861 45.988 45.100 0.045 0.000 0.767 571 G HN 0.109 nan 8.290 nan 0.000 0.552 572 L N -0.674 120.561 121.223 0.019 0.000 2.202 572 L HA 0.291 4.628 4.340 -0.005 0.000 0.205 572 L C 2.346 179.186 176.870 -0.050 0.000 1.083 572 L CA 0.392 55.269 54.840 0.061 0.000 0.790 572 L CB -0.067 42.046 42.059 0.091 0.000 0.942 572 L HN 0.117 nan 8.230 nan 0.000 0.452 573 M N 0.081 119.555 119.600 -0.210 0.000 2.719 573 M HA 0.112 4.589 4.480 -0.005 0.000 0.247 573 M C -0.204 176.079 176.300 -0.027 0.000 1.287 573 M CA -0.031 54.939 55.300 -0.550 0.000 1.004 573 M CB -0.183 32.039 32.600 -0.629 0.000 1.514 573 M HN 0.036 nan 8.290 nan 0.000 0.462 574 T N 0.977 115.635 114.554 0.173 0.000 2.799 574 T HA 0.124 4.470 4.350 -0.005 0.000 0.296 574 T C 1.226 176.207 174.700 0.467 0.000 0.947 574 T CA -0.113 62.158 62.100 0.285 0.000 1.141 574 T CB 0.972 69.966 68.868 0.209 0.000 0.891 574 T HN 0.402 nan 8.240 nan 0.000 0.533 575 K N 1.927 122.572 120.400 0.408 0.000 2.147 575 K HA -0.089 4.228 4.320 -0.005 0.000 0.205 575 K C 0.184 176.778 176.600 -0.010 0.000 1.049 575 K CA 1.088 57.499 56.287 0.207 0.000 0.936 575 K CB -0.097 32.426 32.500 0.039 0.000 0.722 575 K HN 0.648 nan 8.250 nan 0.000 0.446 576 H N 0.872 120.015 119.070 0.121 0.000 2.761 576 H HA 0.081 4.634 4.556 -0.006 0.000 0.284 576 H C -1.807 173.585 175.328 0.105 0.000 1.105 576 H CA -1.844 54.251 56.048 0.079 0.000 1.352 576 H CB 1.298 31.100 29.762 0.066 0.000 1.423 576 H HN -0.090 nan 8.280 nan 0.000 0.464 577 P HA -0.350 nan 4.420 nan 0.000 0.216 577 P C 1.515 178.913 177.300 0.163 0.000 1.167 577 P CA 2.274 65.478 63.100 0.175 0.000 0.914 577 P CB 0.115 31.897 31.700 0.138 0.000 0.793 578 A N -0.880 122.028 122.820 0.147 0.000 2.001 578 A HA -0.318 3.999 4.320 -0.005 0.000 0.224 578 A C 1.980 179.618 177.584 0.090 0.000 1.203 578 A CA 2.661 54.761 52.037 0.105 0.000 0.667 578 A CB -1.294 17.758 19.000 0.086 0.000 0.823 578 A HN 0.262 nan 8.150 nan 0.000 0.473 579 K N -1.670 118.796 120.400 0.110 0.000 2.358 579 K HA 0.141 4.458 4.320 -0.005 0.000 0.197 579 K C 0.807 177.465 176.600 0.097 0.000 1.025 579 K CA -0.256 56.083 56.287 0.086 0.000 1.104 579 K CB 0.357 32.902 32.500 0.074 0.000 0.855 579 K HN 0.436 nan 8.250 nan 0.000 0.531 580 R N 1.913 122.491 120.500 0.131 0.000 2.442 580 R HA 0.045 4.381 4.340 -0.005 0.000 0.291 580 R C -0.427 175.915 176.300 0.070 0.000 1.069 580 R CA -0.410 55.776 56.100 0.143 0.000 1.022 580 R CB 0.312 30.748 30.300 0.227 0.000 0.976 580 R HN -0.024 nan 8.270 nan 0.000 0.443 581 L N 5.777 127.023 121.223 0.039 0.000 2.780 581 L HA 0.044 4.380 4.340 -0.005 0.000 0.275 581 L C 0.920 177.646 176.870 -0.240 0.000 1.153 581 L CA 2.029 56.840 54.840 -0.050 0.000 0.993 581 L CB 0.209 42.261 42.059 -0.012 0.000 1.319 581 L HN 0.993 nan 8.230 nan 0.000 0.479 582 G N 2.222 110.844 108.800 -0.296 0.000 2.229 582 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.189 582 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.189 582 G C 0.289 175.024 174.900 -0.276 0.000 1.000 582 G CA -0.143 44.590 45.100 -0.610 0.000 0.663 582 G HN 0.796 nan 8.290 nan 0.000 0.493 583 C N 0.976 120.243 119.300 -0.055 0.000 2.398 583 C HA 0.911 5.368 4.460 -0.005 0.000 0.364 583 C C 1.431 176.450 174.990 0.049 0.000 1.219 583 C CA 0.851 59.917 59.018 0.079 0.000 2.312 583 C CB 0.401 28.222 27.740 0.134 0.000 2.428 583 C HN 2.153 nan 8.230 nan 0.000 0.564 584 G N 3.502 112.342 108.800 0.065 0.000 2.451 584 G HA2 -0.091 3.865 3.960 -0.005 0.000 0.208 584 G HA3 -0.091 3.865 3.960 -0.005 0.000 0.208 584 G C -1.969 172.954 174.900 0.037 0.000 1.248 584 G CA -0.033 45.096 45.100 0.047 0.000 0.989 584 G HN 0.438 nan 8.290 nan 0.000 0.559 585 P HA 0.116 nan 4.420 nan 0.000 0.208 585 P C 1.241 178.545 177.300 0.008 0.000 1.195 585 P CA 1.683 64.793 63.100 0.015 0.000 0.927 585 P CB 0.016 31.720 31.700 0.008 0.000 0.778 586 E N -0.667 119.529 120.200 -0.006 0.000 2.368 586 E HA 0.147 4.494 4.350 -0.005 0.000 0.188 586 E C 1.672 178.249 176.600 -0.038 0.000 1.061 586 E CA 0.086 56.471 56.400 -0.025 0.000 0.933 586 E CB -1.132 28.550 29.700 -0.031 0.000 1.091 586 E HN 0.173 nan 8.360 nan 0.000 0.458 587 G N 0.750 109.539 108.800 -0.019 0.000 2.681 587 G HA2 -0.439 3.518 3.960 -0.005 0.000 0.220 587 G HA3 -0.439 3.518 3.960 -0.005 0.000 0.220 587 G C 1.403 176.264 174.900 -0.065 0.000 1.210 587 G CA 1.140 46.210 45.100 -0.050 0.000 0.783 587 G HN 0.440 nan 8.290 nan 0.000 0.609 588 E N -0.411 119.792 120.200 0.006 0.000 2.063 588 E HA -0.275 4.072 4.350 -0.005 0.000 0.221 588 E C 2.513 178.979 176.600 -0.224 0.000 1.052 588 E CA 1.925 58.263 56.400 -0.103 0.000 0.891 588 E CB -0.248 29.296 29.700 -0.259 0.000 0.792 588 E HN 0.383 nan 8.360 nan 0.000 0.482 589 R N 0.377 120.747 120.500 -0.217 0.000 2.122 589 R HA -0.265 4.072 4.340 -0.005 0.000 0.236 589 R C 1.728 177.958 176.300 -0.118 0.000 1.129 589 R CA 2.374 58.356 56.100 -0.197 0.000 0.925 589 R CB -0.655 29.564 30.300 -0.135 0.000 0.850 589 R HN 0.244 nan 8.270 nan 0.000 0.431 590 D N -0.324 120.028 120.400 -0.079 0.000 2.600 590 D HA -0.254 4.383 4.640 -0.005 0.000 0.194 590 D C 1.861 178.183 176.300 0.035 0.000 1.040 590 D CA 2.339 56.317 54.000 -0.037 0.000 0.871 590 D CB -0.566 40.185 40.800 -0.082 0.000 0.973 590 D HN 0.215 nan 8.370 nan 0.000 0.470 591 V N -0.128 119.792 119.914 0.009 0.000 2.283 591 V HA -0.158 3.958 4.120 -0.005 0.000 0.243 591 V C 2.521 178.849 176.094 0.390 0.000 1.039 591 V CA 1.760 64.166 62.300 0.177 0.000 1.016 591 V CB -0.506 31.329 31.823 0.021 0.000 0.650 591 V HN 0.137 nan 8.190 nan 0.000 0.449 592 R N -0.235 120.275 120.500 0.016 0.000 2.117 592 R HA -0.243 4.094 4.340 -0.005 0.000 0.243 592 R C 2.263 178.545 176.300 -0.029 0.000 1.143 592 R CA 1.948 57.755 56.100 -0.487 0.000 0.968 592 R CB -0.105 29.633 30.300 -0.938 0.000 0.863 592 R HN 0.545 nan 8.270 nan 0.000 0.444 593 E N 0.093 120.325 120.200 0.054 0.000 1.996 593 E HA -0.160 4.187 4.350 -0.005 0.000 0.197 593 E C 0.033 176.809 176.600 0.293 0.000 1.002 593 E CA 0.917 57.391 56.400 0.123 0.000 0.840 593 E CB -0.518 29.212 29.700 0.049 0.000 0.786 593 E HN 0.244 nan 8.360 nan 0.000 0.469 594 H N -0.444 118.720 119.070 0.157 0.000 3.110 594 H HA -0.229 4.324 4.556 -0.006 0.000 0.289 594 H C 0.424 175.843 175.328 0.151 0.000 0.914 594 H CA 0.808 56.928 56.048 0.121 0.000 1.334 594 H CB 0.275 30.081 29.762 0.072 0.000 1.163 594 H HN 0.318 nan 8.280 nan 0.000 0.591 595 A N 5.712 128.596 122.820 0.107 0.000 2.239 595 A HA -0.120 4.196 4.320 -0.005 0.000 0.209 595 A C 2.086 179.846 177.584 0.294 0.000 1.171 595 A CA 0.612 52.750 52.037 0.168 0.000 0.768 595 A CB -0.650 18.352 19.000 0.004 0.000 0.790 595 A HN 0.664 nan 8.150 nan 0.000 0.478 596 F N -0.256 119.900 119.950 0.344 0.000 2.234 596 F HA -0.060 4.465 4.527 -0.003 0.000 0.299 596 F C 0.931 176.647 175.800 -0.140 0.000 1.087 596 F CA 1.113 59.048 58.000 -0.109 0.000 1.340 596 F CB -0.121 38.489 39.000 -0.650 0.000 1.031 596 F HN 0.242 nan 8.300 nan 0.000 0.500 597 F N 0.056 120.164 119.950 0.263 0.000 2.645 597 F HA 0.311 4.834 4.527 -0.006 0.000 0.300 597 F C 1.841 177.724 175.800 0.140 0.000 1.115 597 F CA -0.309 57.790 58.000 0.165 0.000 1.355 597 F CB -0.983 38.333 39.000 0.526 0.000 1.026 597 F HN -0.208 nan 8.300 nan 0.000 0.536 598 R N 0.728 121.356 120.500 0.215 0.000 2.204 598 R HA -0.154 4.182 4.340 -0.005 0.000 0.253 598 R C 0.933 177.303 176.300 0.117 0.000 1.172 598 R CA 1.248 57.444 56.100 0.161 0.000 0.994 598 R CB -0.181 30.172 30.300 0.088 0.000 0.874 598 R HN 0.310 nan 8.270 nan 0.000 0.462 599 R N -0.026 120.516 120.500 0.070 0.000 2.831 599 R HA 0.241 4.578 4.340 -0.005 0.000 0.337 599 R C -0.872 175.433 176.300 0.007 0.000 1.200 599 R CA -0.138 55.978 56.100 0.026 0.000 1.088 599 R CB 0.492 30.781 30.300 -0.017 0.000 1.397 599 R HN -0.031 nan 8.270 nan 0.000 0.581 600 I N 0.308 120.893 120.570 0.025 0.000 2.478 600 I HA 0.075 4.242 4.170 -0.005 0.000 0.287 600 I C -0.704 175.346 176.117 -0.112 0.000 1.042 600 I CA -0.848 60.377 61.300 -0.125 0.000 1.067 600 I CB 2.105 39.889 38.000 -0.361 0.000 1.233 600 I HN -0.085 nan 8.210 nan 0.000 0.431 601 D N 4.927 125.274 120.400 -0.089 0.000 2.393 601 D HA 0.132 4.769 4.640 -0.005 0.000 0.232 601 D C 0.384 176.665 176.300 -0.032 0.000 1.192 601 D CA -0.035 53.971 54.000 0.010 0.000 0.882 601 D CB 0.494 41.318 40.800 0.040 0.000 1.038 601 D HN 0.357 nan 8.370 nan 0.000 0.499 602 W N 2.268 123.591 121.300 0.039 0.000 2.611 602 W HA 0.008 4.667 4.660 -0.002 0.000 0.251 602 W C 1.850 178.401 176.519 0.053 0.000 1.265 602 W CA 0.140 57.504 57.345 0.032 0.000 1.295 602 W CB 0.059 29.527 29.460 0.013 0.000 1.129 602 W HN 0.543 nan 8.180 nan 0.000 0.630 603 E N 0.199 120.530 120.200 0.219 0.000 2.060 603 E HA -0.128 4.218 4.350 -0.005 0.000 0.189 603 E C 1.899 178.570 176.600 0.118 0.000 0.974 603 E CA 0.881 57.373 56.400 0.153 0.000 0.808 603 E CB -0.103 29.666 29.700 0.115 0.000 0.768 603 E HN 0.217 nan 8.360 nan 0.000 0.453 604 K N 0.538 120.993 120.400 0.090 0.000 2.147 604 K HA -0.142 4.175 4.320 -0.005 0.000 0.205 604 K C 2.052 178.717 176.600 0.108 0.000 1.049 604 K CA 0.519 56.855 56.287 0.082 0.000 0.936 604 K CB -0.015 32.521 32.500 0.060 0.000 0.722 604 K HN 0.012 nan 8.250 nan 0.000 0.446 605 L N 2.092 123.357 121.223 0.070 0.000 1.950 605 L HA -0.175 4.162 4.340 -0.005 0.000 0.210 605 L C 1.751 178.776 176.870 0.258 0.000 1.079 605 L CA 1.725 56.605 54.840 0.067 0.000 0.754 605 L CB -0.478 41.476 42.059 -0.175 0.000 0.889 605 L HN 0.206 nan 8.230 nan 0.000 0.433 606 E N -1.102 119.262 120.200 0.275 0.000 2.499 606 E HA -0.196 4.150 4.350 -0.005 0.000 0.207 606 E C 0.322 177.009 176.600 0.146 0.000 1.175 606 E CA 1.003 57.610 56.400 0.345 0.000 0.932 606 E CB -0.738 29.150 29.700 0.313 0.000 0.906 606 E HN 0.625 nan 8.360 nan 0.000 0.556 607 N N 0.271 119.055 118.700 0.139 0.000 2.184 607 N HA 0.168 4.905 4.740 -0.005 0.000 0.234 607 N C -0.833 174.704 175.510 0.045 0.000 1.282 607 N CA -0.431 52.646 53.050 0.044 0.000 0.877 607 N CB 0.547 39.066 38.487 0.053 0.000 1.184 607 N HN 0.052 nan 8.380 nan 0.000 0.510 608 R N -0.123 120.467 120.500 0.151 0.000 3.741 608 R HA -0.264 4.073 4.340 -0.005 0.000 0.292 608 R C 0.013 176.436 176.300 0.205 0.000 1.176 608 R CA 0.967 57.164 56.100 0.162 0.000 0.794 608 R CB -1.918 28.239 30.300 -0.239 0.000 1.213 608 R HN 0.526 nan 8.270 nan 0.000 0.494 609 E N 0.646 120.964 120.200 0.198 0.000 2.102 609 E HA 0.084 4.431 4.350 -0.005 0.000 0.190 609 E C 0.592 177.298 176.600 0.177 0.000 0.971 609 E CA 0.305 56.794 56.400 0.147 0.000 0.821 609 E CB 0.172 29.927 29.700 0.093 0.000 0.777 609 E HN 0.341 nan 8.360 nan 0.000 0.460 610 I N 3.325 124.026 120.570 0.219 0.000 2.792 610 I HA -0.097 4.070 4.170 -0.005 0.000 0.284 610 I C 0.568 176.773 176.117 0.148 0.000 1.166 610 I CA 0.207 61.620 61.300 0.188 0.000 1.375 610 I CB -0.242 37.921 38.000 0.271 0.000 1.421 610 I HN 0.192 nan 8.210 nan 0.000 0.544 611 Q N 8.533 128.334 119.800 0.001 0.000 2.304 611 Q HA 0.072 4.408 4.340 -0.005 0.000 0.301 611 Q C -2.156 173.597 176.000 -0.411 0.000 1.063 611 Q CA -1.188 54.555 55.803 -0.100 0.000 0.947 611 Q CB 0.697 29.381 28.738 -0.090 0.000 1.201 611 Q HN 0.348 nan 8.270 nan 0.000 0.389 612 P HA 0.191 nan 4.420 nan 0.000 0.290 612 P C -2.263 174.634 177.300 -0.671 0.000 1.276 612 P CA -1.418 61.073 63.100 -1.014 0.000 0.808 612 P CB 0.973 32.275 31.700 -0.663 0.000 0.966 613 P HA -0.230 nan 4.420 nan 0.000 0.224 613 P C 0.140 177.381 177.300 -0.098 0.000 1.031 613 P CA 1.918 64.768 63.100 -0.416 0.000 1.031 613 P CB -0.290 31.124 31.700 -0.477 0.000 0.742 614 F N -3.746 116.054 119.950 -0.250 0.000 2.654 614 F HA 0.586 5.107 4.527 -0.009 0.000 0.308 614 F C -0.763 174.975 175.800 -0.103 0.000 1.108 614 F CA -1.659 56.248 58.000 -0.156 0.000 0.957 614 F CB 1.651 40.571 39.000 -0.135 0.000 1.309 614 F HN -0.404 nan 8.300 nan 0.000 0.446 615 K N 5.357 125.542 120.400 -0.357 0.000 2.268 615 K HA 0.447 4.764 4.320 -0.005 0.000 0.276 615 K C -2.560 173.787 176.600 -0.422 0.000 1.080 615 K CA -1.887 54.170 56.287 -0.384 0.000 0.910 615 K CB 0.746 33.161 32.500 -0.142 0.000 1.163 615 K HN 0.481 nan 8.250 nan 0.000 0.465 616 P HA -0.051 nan 4.420 nan 0.000 0.271 616 P C -0.894 176.391 177.300 -0.025 0.000 1.233 616 P CA -0.274 62.624 63.100 -0.337 0.000 0.789 616 P CB 0.562 32.098 31.700 -0.273 0.000 0.951 617 K N 0.710 121.182 120.400 0.121 0.000 2.527 617 K HA 0.097 4.414 4.320 -0.005 0.000 0.278 617 K C -0.021 176.616 176.600 0.061 0.000 0.981 617 K CA -0.283 56.071 56.287 0.113 0.000 1.009 617 K CB 0.155 32.755 32.500 0.166 0.000 0.895 617 K HN 0.111 nan 8.250 nan 0.000 0.493 627 D N 1.927 122.446 120.400 0.197 0.000 2.381 627 D HA 0.272 4.908 4.640 -0.005 0.000 0.235 627 D C -0.362 175.921 176.300 -0.028 0.000 1.068 627 D CA -0.308 53.732 54.000 0.067 0.000 0.832 627 D CB 1.842 42.712 40.800 0.116 0.000 1.101 627 D HN 0.313 nan 8.370 nan 0.000 0.515 628 K N 2.521 122.768 120.400 -0.255 0.000 2.525 628 K HA 0.095 4.412 4.320 -0.005 0.000 0.192 628 K C 0.430 176.786 176.600 -0.407 0.000 1.029 628 K CA 0.550 56.580 56.287 -0.428 0.000 1.029 628 K CB 0.221 32.301 32.500 -0.699 0.000 0.814 628 K HN 0.266 nan 8.250 nan 0.000 0.503 629 F N -0.634 119.374 119.950 0.096 0.000 2.778 629 F HA 0.310 4.834 4.527 -0.005 0.000 0.314 629 F C 0.049 175.956 175.800 0.177 0.000 1.073 629 F CA -1.070 56.995 58.000 0.109 0.000 1.218 629 F CB 0.598 39.657 39.000 0.099 0.000 1.037 629 F HN -0.093 nan 8.300 nan 0.000 0.594 630 F N 0.503 120.556 119.950 0.172 0.000 2.561 630 F HA 0.583 5.106 4.527 -0.006 0.000 0.313 630 F C -0.462 175.383 175.800 0.076 0.000 1.126 630 F CA -0.554 57.512 58.000 0.109 0.000 0.918 630 F CB 1.487 40.543 39.000 0.094 0.000 1.199 630 F HN -0.196 nan 8.300 nan 0.000 0.444 631 T N 3.825 117.920 114.554 -0.765 0.000 2.905 631 T HA 0.429 4.776 4.350 -0.005 0.000 0.283 631 T C 0.220 174.250 174.700 -1.118 0.000 1.031 631 T CA -0.555 61.083 62.100 -0.769 0.000 1.002 631 T CB 2.030 70.718 68.868 -0.299 0.000 1.200 631 T HN 0.897 nan 8.240 nan 0.000 0.560 632 R N -0.403 119.755 120.500 -0.569 0.000 2.446 632 R HA 0.460 4.796 4.340 -0.005 0.000 0.254 632 R C 0.921 177.145 176.300 -0.127 0.000 0.918 632 R CA 0.753 56.670 56.100 -0.306 0.000 1.069 632 R CB 0.004 30.245 30.300 -0.098 0.000 1.194 632 R HN 1.075 nan 8.270 nan 0.000 0.534 633 G N 0.544 109.267 108.800 -0.128 0.000 2.760 633 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.246 633 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.246 633 G C -1.176 173.720 174.900 -0.007 0.000 1.359 633 G CA -0.688 44.381 45.100 -0.052 0.000 0.861 633 G HN 0.221 nan 8.290 nan 0.000 0.541 634 Q N 0.432 120.243 119.800 0.019 0.000 2.290 634 Q HA 0.429 4.765 4.340 -0.005 0.000 0.259 634 Q C -2.134 173.917 176.000 0.085 0.000 0.941 634 Q CA -1.556 54.279 55.803 0.053 0.000 0.912 634 Q CB 1.505 30.274 28.738 0.051 0.000 1.244 634 Q HN 0.354 nan 8.270 nan 0.000 0.441 635 P HA -0.016 nan 4.420 nan 0.000 0.264 635 P C -0.775 176.687 177.300 0.271 0.000 1.229 635 P CA 0.072 63.265 63.100 0.157 0.000 0.780 635 P CB 0.243 32.022 31.700 0.131 0.000 0.808 636 V N 1.776 121.810 119.914 0.200 0.000 3.103 636 V HA 0.591 4.707 4.120 -0.005 0.000 0.318 636 V C -0.045 176.183 176.094 0.223 0.000 1.114 636 V CA -1.066 61.362 62.300 0.213 0.000 1.020 636 V CB 1.378 33.269 31.823 0.113 0.000 1.085 636 V HN 0.176 nan 8.190 nan 0.000 0.446 640 P HA 0.406 nan 4.420 nan 0.000 0.272 640 P C -0.876 176.438 177.300 0.023 0.000 1.223 640 P CA 0.088 63.207 63.100 0.031 0.000 0.784 640 P CB 0.333 32.053 31.700 0.033 0.000 0.923 641 D N 1.357 121.769 120.400 0.019 0.000 2.412 641 D HA 0.033 4.670 4.640 -0.005 0.000 0.224 641 D C 0.846 177.155 176.300 0.016 0.000 1.093 641 D CA -0.375 53.635 54.000 0.016 0.000 0.850 641 D CB 0.782 41.590 40.800 0.013 0.000 1.046 641 D HN 0.091 nan 8.370 nan 0.000 0.507 642 Q N 2.777 122.587 119.800 0.016 0.000 2.077 642 Q HA -0.171 4.165 4.340 -0.005 0.000 0.206 642 Q C 1.732 177.741 176.000 0.016 0.000 0.989 642 Q CA 1.067 56.880 55.803 0.017 0.000 0.853 642 Q CB -0.396 28.351 28.738 0.015 0.000 0.907 642 Q HN 0.575 nan 8.270 nan 0.000 0.418 643 L N 0.139 121.370 121.223 0.015 0.000 2.131 643 L HA -0.116 4.221 4.340 -0.005 0.000 0.210 643 L C 2.181 179.060 176.870 0.016 0.000 1.092 643 L CA 1.070 55.918 54.840 0.014 0.000 0.759 643 L CB -0.256 41.811 42.059 0.012 0.000 0.903 643 L HN -0.028 nan 8.230 nan 0.000 0.435 644 V N -0.713 119.210 119.914 0.016 0.000 2.407 644 V HA -0.233 3.884 4.120 -0.005 0.000 0.245 644 V C 2.326 178.433 176.094 0.021 0.000 1.041 644 V CA 1.818 64.129 62.300 0.017 0.000 1.040 644 V CB -0.213 31.618 31.823 0.013 0.000 0.671 644 V HN 0.363 nan 8.190 nan 0.000 0.455 645 I N 0.532 121.114 120.570 0.020 0.000 2.252 645 I HA -0.176 3.991 4.170 -0.005 0.000 0.245 645 I C 2.529 178.664 176.117 0.030 0.000 1.102 645 I CA 1.406 62.721 61.300 0.024 0.000 1.385 645 I CB -0.501 37.512 38.000 0.022 0.000 1.064 645 I HN 0.277 nan 8.210 nan 0.000 0.414 646 A N 0.158 122.994 122.820 0.026 0.000 2.172 646 A HA -0.120 4.196 4.320 -0.005 0.000 0.216 646 A C 1.763 179.364 177.584 0.029 0.000 1.154 646 A CA 1.334 53.387 52.037 0.026 0.000 0.701 646 A CB -0.469 18.543 19.000 0.021 0.000 0.789 646 A HN 0.472 nan 8.150 nan 0.000 0.465 647 N N -0.583 118.134 118.700 0.030 0.000 2.171 647 N HA 0.218 4.955 4.740 -0.005 0.000 0.212 647 N C -0.225 175.309 175.510 0.040 0.000 1.184 647 N CA -0.080 52.988 53.050 0.030 0.000 0.888 647 N CB 0.581 39.083 38.487 0.023 0.000 1.038 647 N HN 0.382 nan 8.380 nan 0.000 0.517 648 I N 1.559 122.162 120.570 0.054 0.000 2.588 648 I HA -0.036 4.131 4.170 -0.005 0.000 0.283 648 I C 0.620 176.793 176.117 0.094 0.000 1.119 648 I CA 0.030 61.381 61.300 0.086 0.000 1.419 648 I CB 0.494 38.556 38.000 0.105 0.000 1.394 648 I HN -0.158 nan 8.210 nan 0.000 0.562 649 D N 6.884 127.337 120.400 0.089 0.000 2.508 649 D HA -0.005 4.632 4.640 -0.005 0.000 0.224 649 D C 1.146 177.491 176.300 0.075 0.000 1.171 649 D CA -0.135 53.893 54.000 0.047 0.000 1.006 649 D CB 0.698 41.491 40.800 -0.012 0.000 1.073 649 D HN 0.358 nan 8.370 nan 0.000 0.513 650 Q N 1.223 121.103 119.800 0.134 0.000 2.197 650 Q HA -0.189 4.148 4.340 -0.005 0.000 0.207 650 Q C 2.011 178.088 176.000 0.128 0.000 0.984 650 Q CA 1.345 57.285 55.803 0.228 0.000 0.869 650 Q CB -0.557 28.280 28.738 0.165 0.000 0.906 650 Q HN 0.651 nan 8.270 nan 0.000 0.426 651 S N 1.078 116.785 115.700 0.012 0.000 2.402 651 S HA -0.208 4.258 4.470 -0.005 0.000 0.233 651 S C 1.342 175.856 174.600 -0.143 0.000 1.030 651 S CA 1.456 59.636 58.200 -0.033 0.000 1.003 651 S CB -0.271 62.907 63.200 -0.037 0.000 0.813 651 S HN 0.202 nan 8.310 nan 0.000 0.477 652 D N 1.351 121.531 120.400 -0.367 0.000 2.239 652 D HA -0.106 4.531 4.640 -0.005 0.000 0.202 652 D C 0.423 176.294 176.300 -0.715 0.000 0.993 652 D CA 1.092 54.678 54.000 -0.690 0.000 0.874 652 D CB -0.386 39.646 40.800 -1.280 0.000 0.922 652 D HN 0.693 nan 8.370 nan 0.000 0.464 653 F N 0.148 120.095 119.950 -0.005 0.000 2.908 653 F HA 0.217 4.741 4.527 -0.005 0.000 0.328 653 F C 0.751 176.591 175.800 0.066 0.000 1.211 653 F CA -0.705 57.286 58.000 -0.015 0.000 1.291 653 F CB 0.151 39.079 39.000 -0.120 0.000 0.962 653 F HN -0.289 nan 8.300 nan 0.000 0.505 654 E N 1.026 121.313 120.200 0.145 0.000 2.338 654 E HA 0.355 4.702 4.350 -0.005 0.000 0.272 654 E C 1.122 177.819 176.600 0.162 0.000 1.029 654 E CA 0.325 56.808 56.400 0.138 0.000 0.872 654 E CB 0.984 30.727 29.700 0.072 0.000 1.015 654 E HN 0.559 nan 8.360 nan 0.000 0.417 655 G N 4.332 113.230 108.800 0.162 0.000 2.305 655 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.287 655 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.287 655 G C -0.149 174.864 174.900 0.188 0.000 1.036 655 G CA 0.504 45.690 45.100 0.144 0.000 0.887 655 G HN 0.523 nan 8.290 nan 0.000 0.505 659 V N 4.617 124.012 119.914 -0.865 0.000 2.588 659 V HA 0.368 4.485 4.120 -0.005 0.000 0.304 659 V C -0.723 174.763 176.094 -1.013 0.000 1.042 659 V CA -1.084 60.784 62.300 -0.722 0.000 0.877 659 V CB 1.847 33.423 31.823 -0.411 0.000 0.996 659 V HN 0.698 nan 8.190 nan 0.000 0.425 660 N N 6.715 125.016 118.700 -0.665 0.000 2.402 660 N HA 0.269 5.006 4.740 -0.005 0.000 0.252 660 N C -1.369 174.016 175.510 -0.208 0.000 1.118 660 N CA -1.879 50.949 53.050 -0.371 0.000 0.945 660 N CB 1.468 39.905 38.487 -0.083 0.000 1.147 660 N HN 0.359 nan 8.380 nan 0.000 0.495 661 P HA -0.044 nan 4.420 nan 0.000 0.242 661 P C -0.363 176.935 177.300 -0.004 0.000 1.197 661 P CA 0.925 63.976 63.100 -0.082 0.000 0.765 661 P CB 0.389 32.056 31.700 -0.056 0.000 0.936 662 Q N -1.465 118.349 119.800 0.023 0.000 2.135 662 Q HA 0.228 4.565 4.340 -0.005 0.000 0.231 662 Q C -0.044 175.990 176.000 0.056 0.000 0.817 662 Q CA -0.593 55.232 55.803 0.037 0.000 1.073 662 Q CB -0.017 28.731 28.738 0.017 0.000 1.176 662 Q HN 0.077 nan 8.270 nan 0.000 0.478 663 F N 1.252 121.171 119.950 -0.053 0.000 2.545 663 F HA 0.206 4.730 4.527 -0.004 0.000 0.348 663 F C -0.198 175.563 175.800 -0.065 0.000 1.163 663 F CA -0.047 57.912 58.000 -0.069 0.000 1.331 663 F CB 0.673 39.635 39.000 -0.063 0.000 1.138 663 F HN -0.201 nan 8.300 nan 0.000 0.602 664 V N 5.925 125.243 119.914 -0.994 0.000 2.569 664 V HA 0.218 4.334 4.120 -0.005 0.000 0.301 664 V C 0.046 175.764 176.094 -0.626 0.000 1.044 664 V CA -0.620 61.368 62.300 -0.520 0.000 0.874 664 V CB 1.475 33.093 31.823 -0.341 0.000 1.002 664 V HN 0.916 nan 8.190 nan 0.000 0.424 665 H N 1.446 120.422 119.070 -0.157 0.000 2.615 665 H HA 0.211 4.763 4.556 -0.006 0.000 0.275 665 H C -0.713 174.581 175.328 -0.056 0.000 0.981 665 H CA -0.411 55.606 56.048 -0.051 0.000 1.252 665 H CB -0.495 29.340 29.762 0.122 0.000 1.447 665 H HN 0.547 nan 8.280 nan 0.000 0.498 666 P HA 0.000 nan 4.420 nan 0.000 0.216 666 P CA 0.000 63.121 63.100 0.035 0.000 0.800 666 P CB 0.000 31.699 31.700 -0.002 0.000 0.726