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 3gut_1_H DATA FIRST_RESID 339 DATA SEQUENCE GPYLQILEQP KQRGFRFRYV CEGPSHGGLP GASSEKNKKS YPQVKICNYV DATA SEQUENCE GPAKVIVQLV TNGKNIHLHA HSLVGKHCED GVCTVTAGPK DMVVGFANLG DATA SEQUENCE ILHVTKKKVF ETLEARMTEA CIRGYNPGLL VHSDLAYLQA EGGGDRQLTD DATA SEQUENCE REKEIIRQAA VQQTKEMDLS VVRLMFTAFL PDSTGSFTRR LEPVVSDAIY DATA SEQUENCE DSKAPNASNL KIVRMDRTAG CVTGGEEIYL LCDKVQKDDI QIRFYEEEEN DATA SEQUENCE GGVWEGFGDF SPTDVHRQFA IVFKTPKYKD VNITKPASVF VQLRRKSDLE DATA SEQUENCE TSEPKPFLYY PE 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 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G C 0.000 175.006 174.900 0.176 0.000 0.946 339 G CA 0.000 45.156 45.100 0.094 0.000 0.502 340 P HA 0.470 nan 4.420 nan 0.000 0.297 340 P C -1.648 175.755 177.300 0.170 0.000 1.342 340 P CA -0.225 62.963 63.100 0.147 0.000 0.801 340 P CB 0.706 32.449 31.700 0.072 0.000 0.920 341 Y N 2.644 122.939 120.300 -0.007 0.000 2.669 341 Y HA 0.762 5.312 4.550 -0.000 0.000 0.335 341 Y C -1.799 174.083 175.900 -0.031 0.000 1.116 341 Y CA -2.034 56.049 58.100 -0.028 0.000 1.081 341 Y CB 0.702 39.149 38.460 -0.022 0.000 1.297 341 Y HN 0.179 nan 8.280 nan 0.000 0.484 342 L N 2.429 123.649 121.223 -0.005 0.000 2.329 342 L HA 0.603 4.942 4.340 -0.000 0.000 0.279 342 L C -0.903 175.968 176.870 0.000 0.000 1.014 342 L CA -0.444 54.340 54.840 -0.093 0.000 0.814 342 L CB 1.768 43.795 42.059 -0.053 0.000 1.257 342 L HN 0.898 nan 8.230 nan 0.000 0.424 343 Q N 4.067 123.813 119.800 -0.091 0.000 2.315 343 Q HA 0.479 4.819 4.340 -0.000 0.000 0.273 343 Q C -1.624 174.318 176.000 -0.097 0.000 1.053 343 Q CA -0.657 55.135 55.803 -0.020 0.000 0.817 343 Q CB 1.956 30.723 28.738 0.048 0.000 1.326 343 Q HN 0.722 nan 8.270 nan 0.000 0.423 344 I N 4.521 125.042 120.570 -0.081 0.000 2.396 344 I HA -0.010 4.160 4.170 -0.000 0.000 0.289 344 I C 0.372 176.449 176.117 -0.067 0.000 1.056 344 I CA -0.176 61.050 61.300 -0.124 0.000 1.365 344 I CB 0.943 38.892 38.000 -0.085 0.000 1.407 344 I HN 0.730 nan 8.210 nan 0.000 0.509 345 L N 5.397 126.574 121.223 -0.077 0.000 2.298 345 L HA 0.231 4.571 4.340 -0.000 0.000 0.209 345 L C 0.696 177.553 176.870 -0.021 0.000 1.084 345 L CA 1.101 55.916 54.840 -0.042 0.000 0.816 345 L CB -0.315 41.714 42.059 -0.049 0.000 0.967 345 L HN 0.543 nan 8.230 nan 0.000 0.460 346 E N -0.140 120.047 120.200 -0.021 0.000 2.281 346 E HA 0.211 4.561 4.350 -0.000 0.000 0.266 346 E C -0.875 175.736 176.600 0.017 0.000 0.893 346 E CA -0.525 55.880 56.400 0.008 0.000 0.798 346 E CB 0.966 30.683 29.700 0.028 0.000 1.245 346 E HN -0.017 nan 8.360 nan 0.000 0.410 347 Q N 4.189 124.003 119.800 0.024 0.000 2.327 347 Q HA 0.267 4.607 4.340 -0.000 0.000 0.254 347 Q C -2.031 173.989 176.000 0.034 0.000 0.952 347 Q CA -1.638 54.185 55.803 0.034 0.000 0.884 347 Q CB 0.908 29.665 28.738 0.032 0.000 1.224 347 Q HN 0.487 nan 8.270 nan 0.000 0.422 348 P HA 0.009 nan 4.420 nan 0.000 0.272 348 P C -0.463 176.843 177.300 0.010 0.000 1.254 348 P CA -0.131 62.969 63.100 -0.001 0.000 0.795 348 P CB 0.780 32.456 31.700 -0.039 0.000 1.022 349 K N 0.340 120.742 120.400 0.003 0.000 2.144 349 K HA 0.074 4.394 4.320 -0.000 0.000 0.270 349 K C 1.531 178.174 176.600 0.071 0.000 1.005 349 K CA -0.248 56.064 56.287 0.042 0.000 0.932 349 K CB 0.522 33.051 32.500 0.049 0.000 1.021 349 K HN 0.304 nan 8.250 nan 0.000 0.462 350 Q N 2.400 122.269 119.800 0.114 0.000 2.137 350 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 350 Q C 0.075 176.243 176.000 0.281 0.000 0.960 350 Q CA 1.084 57.000 55.803 0.187 0.000 0.847 350 Q CB 0.261 29.149 28.738 0.251 0.000 0.915 350 Q HN 0.430 nan 8.270 nan 0.000 0.448 351 R N -1.506 119.129 120.500 0.225 0.000 2.854 351 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 351 R C 0.077 176.487 176.300 0.183 0.000 0.994 351 R CA -0.002 56.230 56.100 0.220 0.000 0.945 351 R CB 1.825 32.213 30.300 0.147 0.000 1.194 351 R HN 0.218 nan 8.270 nan 0.000 0.476 352 G N 0.523 109.439 108.800 0.193 0.000 2.192 352 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.193 352 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.193 352 G C -0.659 174.398 174.900 0.263 0.000 0.999 352 G CA -0.433 44.774 45.100 0.178 0.000 0.659 352 G HN 0.405 nan 8.290 nan 0.000 0.503 353 F N 2.437 122.467 119.950 0.134 0.000 2.443 353 F HA 0.790 5.317 4.527 -0.000 0.000 0.335 353 F C 0.416 176.349 175.800 0.221 0.000 1.104 353 F CA -1.615 56.482 58.000 0.161 0.000 1.013 353 F CB 1.241 40.348 39.000 0.178 0.000 1.136 353 F HN 0.101 nan 8.300 nan 0.000 0.470 354 R N 5.231 125.487 120.500 -0.406 0.000 2.407 354 R HA 0.349 4.689 4.340 -0.000 0.000 0.303 354 R C -1.438 174.752 176.300 -0.182 0.000 0.981 354 R CA -0.561 55.414 56.100 -0.209 0.000 0.905 354 R CB 0.570 30.755 30.300 -0.192 0.000 1.099 354 R HN 0.476 nan 8.270 nan 0.000 0.459 355 F N 3.292 123.144 119.950 -0.163 0.000 2.443 355 F HA 0.338 4.865 4.527 -0.000 0.000 0.353 355 F C 0.781 176.525 175.800 -0.093 0.000 1.101 355 F CA -0.380 57.572 58.000 -0.080 0.000 1.226 355 F CB 0.690 39.770 39.000 0.133 0.000 1.140 355 F HN 0.231 nan 8.300 nan 0.000 0.557 356 R N 3.255 123.770 120.500 0.025 0.000 2.437 356 R HA 0.289 4.629 4.340 -0.000 0.000 0.310 356 R C -0.860 175.468 176.300 0.047 0.000 0.955 356 R CA -0.870 55.238 56.100 0.014 0.000 0.851 356 R CB 1.116 31.367 30.300 -0.082 0.000 1.161 356 R HN 0.445 nan 8.270 nan 0.000 0.446 357 Y N 0.452 120.718 120.300 -0.057 0.000 2.296 357 Y HA -0.068 4.482 4.550 -0.000 0.000 0.343 357 Y C 2.116 178.010 175.900 -0.008 0.000 1.292 357 Y CA -0.206 57.880 58.100 -0.024 0.000 1.490 357 Y CB 0.220 38.650 38.460 -0.051 0.000 1.359 357 Y HN 0.234 nan 8.280 nan 0.000 0.599 358 V N 0.381 120.394 119.914 0.165 0.000 2.295 358 V HA -0.347 3.773 4.120 -0.000 0.000 0.246 358 V C 2.258 178.418 176.094 0.109 0.000 1.049 358 V CA 2.144 64.508 62.300 0.106 0.000 1.024 358 V CB -1.080 30.796 31.823 0.088 0.000 0.648 358 V HN 1.120 nan 8.190 nan 0.000 0.447 359 C N 0.121 119.492 119.300 0.118 0.000 2.430 359 C HA -0.086 4.374 4.460 -0.000 0.000 0.288 359 C C 2.167 177.194 174.990 0.061 0.000 1.448 359 C CA 0.598 59.659 59.018 0.072 0.000 1.784 359 C CB -1.560 26.205 27.740 0.041 0.000 1.776 359 C HN 0.651 nan 8.230 nan 0.000 0.547 360 E N 1.057 121.302 120.200 0.074 0.000 2.285 360 E HA 0.371 4.721 4.350 -0.000 0.000 0.194 360 E C 1.363 178.093 176.600 0.216 0.000 0.997 360 E CA 0.597 57.029 56.400 0.054 0.000 0.845 360 E CB -0.077 29.572 29.700 -0.085 0.000 0.782 360 E HN 0.902 nan 8.360 nan 0.000 0.491 361 G N 1.717 110.643 108.800 0.210 0.000 2.462 361 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.685 361 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.685 361 G C -2.922 172.099 174.900 0.202 0.000 1.295 361 G CA -0.752 44.473 45.100 0.208 0.000 0.941 361 G HN -0.024 nan 8.290 nan 0.000 0.554 362 P HA 0.612 nan 4.420 nan 0.000 0.285 362 P C -0.197 177.012 177.300 -0.152 0.000 1.285 362 P CA 0.357 63.459 63.100 0.003 0.000 0.854 362 P CB 1.339 33.035 31.700 -0.007 0.000 1.180 363 S N 0.282 115.943 115.700 -0.064 0.000 3.386 363 S HA -0.146 4.324 4.470 -0.000 0.000 0.403 363 S C 0.729 175.229 174.600 -0.167 0.000 0.893 363 S CA 0.342 58.494 58.200 -0.081 0.000 1.336 363 S CB -2.002 61.148 63.200 -0.083 0.000 0.925 363 S HN 0.590 nan 8.310 nan 0.000 0.589 364 H N -0.130 118.957 119.070 0.029 0.000 2.648 364 H HA 0.384 4.940 4.556 -0.000 0.000 0.265 364 H C 1.389 176.741 175.328 0.039 0.000 0.961 364 H CA 1.016 57.074 56.048 0.016 0.000 1.185 364 H CB 1.167 30.919 29.762 -0.016 0.000 1.449 364 H HN 0.819 nan 8.280 nan 0.000 0.523 365 G N -0.435 108.485 108.800 0.201 0.000 2.351 365 G HA2 0.325 4.285 3.960 -0.000 0.000 0.296 365 G HA3 0.325 4.285 3.960 -0.000 0.000 0.296 365 G C -0.589 174.533 174.900 0.371 0.000 1.685 365 G CA -0.329 44.920 45.100 0.249 0.000 0.936 365 G HN 0.352 nan 8.290 nan 0.000 0.714 366 G N -0.662 108.295 108.800 0.261 0.000 2.601 366 G HA2 0.736 4.695 3.960 -0.000 0.000 0.317 366 G HA3 0.736 4.695 3.960 -0.000 0.000 0.317 366 G C 0.259 175.129 174.900 -0.051 0.000 1.246 366 G CA -0.969 44.206 45.100 0.125 0.000 1.012 366 G HN 0.703 nan 8.290 nan 0.000 0.494 367 L N -0.086 120.957 121.223 -0.300 0.000 2.543 367 L HA 0.502 4.842 4.340 -0.000 0.000 0.231 367 L C -1.893 174.811 176.870 -0.277 0.000 1.194 367 L CA -1.082 53.406 54.840 -0.587 0.000 0.823 367 L CB 1.718 43.445 42.059 -0.554 0.000 1.374 367 L HN 0.357 nan 8.230 nan 0.000 0.507 368 P HA 0.518 nan 4.420 nan 0.000 0.311 368 P C -1.631 175.647 177.300 -0.037 0.000 1.238 368 P CA -0.413 62.633 63.100 -0.091 0.000 1.285 368 P CB 2.221 33.893 31.700 -0.045 0.000 1.982 369 G N -1.099 107.701 108.800 -0.000 0.000 2.730 369 G HA2 0.664 4.624 3.960 -0.000 0.000 0.289 369 G HA3 0.664 4.624 3.960 -0.000 0.000 0.289 369 G C -1.429 173.488 174.900 0.030 0.000 1.341 369 G CA -0.867 44.247 45.100 0.023 0.000 0.932 369 G HN 0.519 nan 8.290 nan 0.000 0.481 370 A N -0.242 122.598 122.820 0.033 0.000 2.327 370 A HA 0.707 5.027 4.320 -0.000 0.000 0.283 370 A C 0.693 178.297 177.584 0.034 0.000 1.127 370 A CA 0.390 52.447 52.037 0.033 0.000 0.810 370 A CB -0.153 18.865 19.000 0.030 0.000 1.066 370 A HN 2.002 nan 8.150 nan 0.000 0.492 371 S N 0.089 115.808 115.700 0.032 0.000 3.066 371 S HA -0.102 4.368 4.470 -0.000 0.000 0.845 371 S C 0.148 174.769 174.600 0.035 0.000 0.957 371 S CA 0.693 58.911 58.200 0.031 0.000 1.344 371 S CB -1.073 62.143 63.200 0.028 0.000 0.987 371 S HN 2.008 nan 8.310 nan 0.000 0.359 372 S N 1.829 117.548 115.700 0.033 0.000 2.130 372 S HA 0.452 4.922 4.470 -0.000 0.000 0.165 372 S C -0.256 174.363 174.600 0.031 0.000 1.677 372 S CA -1.002 57.218 58.200 0.033 0.000 1.227 372 S CB 0.648 63.868 63.200 0.034 0.000 1.115 372 S HN 0.654 nan 8.310 nan 0.000 0.452 373 E N 1.773 121.992 120.200 0.031 0.000 2.392 373 E HA 0.207 4.557 4.350 -0.000 0.000 0.256 373 E C 0.682 177.298 176.600 0.027 0.000 1.145 373 E CA -0.643 55.774 56.400 0.028 0.000 0.929 373 E CB 0.702 30.419 29.700 0.028 0.000 0.998 373 E HN 0.415 nan 8.360 nan 0.000 0.442 374 K N 1.184 121.599 120.400 0.024 0.000 2.117 374 K HA -0.298 4.022 4.320 -0.000 0.000 0.215 374 K C 1.260 177.874 176.600 0.023 0.000 1.053 374 K CA 2.297 58.598 56.287 0.023 0.000 0.935 374 K CB -0.392 32.120 32.500 0.020 0.000 0.719 374 K HN 0.436 nan 8.250 nan 0.000 0.460 375 N N 0.347 119.061 118.700 0.024 0.000 2.521 375 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 375 N C -0.303 175.222 175.510 0.025 0.000 1.146 375 N CA 0.333 53.397 53.050 0.024 0.000 0.893 375 N CB 0.235 38.738 38.487 0.026 0.000 0.975 375 N HN 0.185 nan 8.380 nan 0.000 0.451 376 K N -1.661 118.754 120.400 0.025 0.000 3.477 376 K HA -0.178 4.141 4.320 -0.000 0.000 0.270 376 K C 0.724 177.336 176.600 0.019 0.000 1.295 376 K CA 0.431 56.730 56.287 0.019 0.000 0.941 376 K CB -1.123 31.382 32.500 0.008 0.000 1.419 376 K HN -0.035 nan 8.250 nan 0.000 0.509 377 K N 2.750 123.174 120.400 0.040 0.000 2.525 377 K HA -0.119 4.200 4.320 -0.000 0.000 0.199 377 K C 0.042 176.701 176.600 0.098 0.000 1.047 377 K CA 1.487 57.818 56.287 0.073 0.000 0.930 377 K CB -0.218 32.326 32.500 0.073 0.000 0.763 377 K HN 0.458 nan 8.250 nan 0.000 0.492 378 S N -0.451 115.281 115.700 0.054 0.000 2.549 378 S HA 0.162 4.632 4.470 -0.000 0.000 0.279 378 S C -0.543 174.087 174.600 0.051 0.000 1.321 378 S CA -0.570 57.670 58.200 0.067 0.000 1.054 378 S CB 0.422 63.641 63.200 0.032 0.000 0.899 378 S HN 0.199 nan 8.310 nan 0.000 0.497 379 Y N 2.855 123.164 120.300 0.015 0.000 2.344 379 Y HA 0.379 4.929 4.550 -0.000 0.000 0.328 379 Y C -2.508 173.408 175.900 0.027 0.000 1.067 379 Y CA -1.946 56.164 58.100 0.017 0.000 1.247 379 Y CB 2.425 40.884 38.460 -0.002 0.000 1.113 379 Y HN 0.597 nan 8.280 nan 0.000 0.465 380 P HA 0.143 nan 4.420 nan 0.000 0.282 380 P C -1.476 175.935 177.300 0.185 0.000 1.262 380 P CA -0.347 62.853 63.100 0.167 0.000 0.773 380 P CB 1.157 32.957 31.700 0.168 0.000 0.879 381 Q N 1.836 121.686 119.800 0.083 0.000 2.347 381 Q HA 0.386 4.726 4.340 -0.000 0.000 0.265 381 Q C 0.016 175.973 176.000 -0.072 0.000 1.024 381 Q CA -0.827 54.980 55.803 0.007 0.000 0.731 381 Q CB 1.588 30.311 28.738 -0.025 0.000 1.245 381 Q HN 0.155 nan 8.270 nan 0.000 0.472 382 V N 1.806 121.649 119.914 -0.118 0.000 3.751 382 V HA 0.390 4.510 4.120 -0.000 0.000 0.274 382 V C 0.044 176.043 176.094 -0.159 0.000 0.960 382 V CA -0.382 61.777 62.300 -0.236 0.000 0.960 382 V CB 0.926 32.510 31.823 -0.398 0.000 1.244 382 V HN 0.739 nan 8.190 nan 0.000 0.417 383 K N 0.034 120.336 120.400 -0.163 0.000 2.592 383 K HA 0.388 4.708 4.320 -0.000 0.000 0.259 383 K C -2.200 174.300 176.600 -0.167 0.000 0.937 383 K CA -0.680 55.523 56.287 -0.140 0.000 0.874 383 K CB 1.239 33.663 32.500 -0.126 0.000 1.339 383 K HN 0.380 nan 8.250 nan 0.000 0.425 384 I N 3.118 123.607 120.570 -0.134 0.000 2.472 384 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 384 I C -0.253 175.736 176.117 -0.214 0.000 1.016 384 I CA -0.189 61.019 61.300 -0.152 0.000 1.348 384 I CB 1.303 39.293 38.000 -0.018 0.000 1.417 384 I HN 0.527 nan 8.210 nan 0.000 0.521 385 C N 4.700 123.749 119.300 -0.418 0.000 2.507 385 C HA 0.458 4.918 4.460 -0.000 0.000 0.319 385 C C 0.131 174.987 174.990 -0.223 0.000 1.208 385 C CA -0.616 58.129 59.018 -0.456 0.000 1.619 385 C CB 0.724 27.901 27.740 -0.937 0.000 2.230 385 C HN 0.912 nan 8.230 nan 0.000 0.492 386 N N 1.259 119.938 118.700 -0.034 0.000 2.783 386 N HA -0.221 4.519 4.740 -0.000 0.000 0.247 386 N C -0.996 174.600 175.510 0.143 0.000 1.089 386 N CA 1.203 54.299 53.050 0.077 0.000 0.690 386 N CB -1.449 37.133 38.487 0.159 0.000 0.991 386 N HN 0.884 nan 8.380 nan 0.000 0.552 387 Y N -1.907 118.367 120.300 -0.042 0.000 2.452 387 Y HA 0.468 5.018 4.550 -0.000 0.000 0.323 387 Y C -1.857 174.023 175.900 -0.033 0.000 1.244 387 Y CA -0.759 57.325 58.100 -0.026 0.000 1.158 387 Y CB 1.206 39.653 38.460 -0.021 0.000 1.332 387 Y HN -0.121 nan 8.280 nan 0.000 0.456 388 V N 5.726 125.241 119.914 -0.665 0.000 2.577 388 V HA 0.920 5.040 4.120 -0.000 0.000 0.294 388 V C -0.103 175.591 176.094 -0.667 0.000 1.052 388 V CA 0.233 62.253 62.300 -0.466 0.000 0.891 388 V CB 1.126 32.812 31.823 -0.228 0.000 1.017 388 V HN 1.332 nan 8.190 nan 0.000 0.436 389 G N 5.918 114.427 108.800 -0.485 0.000 2.345 389 G HA2 0.380 4.340 3.960 -0.000 0.000 0.285 389 G HA3 0.380 4.340 3.960 -0.000 0.000 0.285 389 G C -3.562 171.387 174.900 0.082 0.000 1.297 389 G CA -0.769 44.178 45.100 -0.255 0.000 0.875 389 G HN 0.445 nan 8.290 nan 0.000 0.506 390 P HA 0.469 nan 4.420 nan 0.000 0.266 390 P C -0.184 177.496 177.300 0.634 0.000 1.195 390 P CA 0.930 64.273 63.100 0.404 0.000 0.768 390 P CB 1.292 33.250 31.700 0.430 0.000 0.838 391 A N 1.987 125.087 122.820 0.467 0.000 2.605 391 A HA 0.587 4.907 4.320 -0.000 0.000 0.294 391 A C -1.404 176.140 177.584 -0.066 0.000 1.062 391 A CA -0.660 51.567 52.037 0.317 0.000 0.682 391 A CB 1.312 20.464 19.000 0.254 0.000 1.278 391 A HN 0.435 nan 8.150 nan 0.000 0.410 392 K N 1.373 121.724 120.400 -0.082 0.000 2.274 392 K HA 0.670 4.990 4.320 -0.000 0.000 0.262 392 K C -1.645 174.960 176.600 0.008 0.000 0.961 392 K CA -0.436 55.759 56.287 -0.154 0.000 0.833 392 K CB 1.646 34.040 32.500 -0.178 0.000 1.102 392 K HN 0.476 nan 8.250 nan 0.000 0.436 393 V N 6.923 126.835 119.914 -0.004 0.000 2.326 393 V HA 0.305 4.425 4.120 -0.000 0.000 0.281 393 V C 0.037 176.187 176.094 0.094 0.000 1.015 393 V CA -0.836 61.499 62.300 0.059 0.000 0.823 393 V CB 0.549 32.449 31.823 0.127 0.000 1.009 393 V HN 0.695 nan 8.190 nan 0.000 0.436 394 I N 2.993 123.565 120.570 0.002 0.000 2.566 394 I HA 0.843 5.013 4.170 -0.000 0.000 0.303 394 I C -0.613 175.437 176.117 -0.112 0.000 0.983 394 I CA -0.685 60.566 61.300 -0.082 0.000 1.235 394 I CB 1.868 39.668 38.000 -0.335 0.000 1.386 394 I HN 0.219 nan 8.210 nan 0.000 0.494 395 V N 4.609 124.417 119.914 -0.176 0.000 2.531 395 V HA 0.452 4.572 4.120 -0.000 0.000 0.301 395 V C -0.301 175.602 176.094 -0.319 0.000 1.034 395 V CA -0.423 61.637 62.300 -0.400 0.000 0.865 395 V CB 1.428 32.913 31.823 -0.563 0.000 0.995 395 V HN 0.881 nan 8.190 nan 0.000 0.424 396 Q N 3.816 123.405 119.800 -0.351 0.000 2.416 396 Q HA 0.719 5.059 4.340 -0.000 0.000 0.279 396 Q C -1.374 174.477 176.000 -0.248 0.000 1.101 396 Q CA -0.952 54.717 55.803 -0.223 0.000 0.830 396 Q CB 3.064 31.718 28.738 -0.140 0.000 1.402 396 Q HN 0.555 nan 8.270 nan 0.000 0.445 397 L N 2.044 123.171 121.223 -0.159 0.000 2.272 397 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 397 L C -0.377 176.459 176.870 -0.055 0.000 1.032 397 L CA -0.859 53.888 54.840 -0.155 0.000 0.810 397 L CB 1.125 43.094 42.059 -0.150 0.000 1.205 397 L HN 0.434 nan 8.230 nan 0.000 0.422 398 V N -0.327 119.548 119.914 -0.065 0.000 3.046 398 V HA 0.716 4.836 4.120 -0.000 0.000 0.316 398 V C 0.239 176.380 176.094 0.078 0.000 1.104 398 V CA -0.736 61.569 62.300 0.007 0.000 1.006 398 V CB 1.700 33.491 31.823 -0.052 0.000 1.058 398 V HN 0.761 nan 8.190 nan 0.000 0.440 399 T N -0.667 113.945 114.554 0.097 0.000 2.849 399 T HA 0.318 4.668 4.350 -0.000 0.000 0.284 399 T C 0.334 175.053 174.700 0.031 0.000 1.004 399 T CA 0.185 62.354 62.100 0.115 0.000 1.021 399 T CB 0.695 69.601 68.868 0.065 0.000 1.013 399 T HN 0.918 nan 8.240 nan 0.000 0.527 400 N N 0.182 118.900 118.700 0.030 0.000 2.376 400 N HA 0.281 5.021 4.740 -0.000 0.000 0.249 400 N C 0.591 176.106 175.510 0.008 0.000 1.140 400 N CA -0.323 52.724 53.050 -0.004 0.000 0.870 400 N CB -0.273 38.197 38.487 -0.027 0.000 1.124 400 N HN 0.845 nan 8.380 nan 0.000 0.505 401 G N 0.145 108.950 108.800 0.008 0.000 2.525 401 G HA2 0.116 4.076 3.960 -0.000 0.000 0.287 401 G HA3 0.116 4.076 3.960 -0.000 0.000 0.287 401 G C 0.997 175.889 174.900 -0.014 0.000 1.350 401 G CA -0.385 44.722 45.100 0.012 0.000 1.039 401 G HN 0.285 nan 8.290 nan 0.000 0.513 402 K N -0.433 119.961 120.400 -0.010 0.000 2.025 402 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 402 K C 0.155 176.717 176.600 -0.062 0.000 1.049 402 K CA 0.857 57.130 56.287 -0.023 0.000 0.933 402 K CB -0.572 31.924 32.500 -0.007 0.000 0.714 402 K HN 0.318 nan 8.250 nan 0.000 0.438 403 N N 1.873 120.519 118.700 -0.091 0.000 2.457 403 N HA 0.206 4.946 4.740 -0.000 0.000 0.250 403 N C -0.635 174.592 175.510 -0.471 0.000 0.982 403 N CA -0.410 52.507 53.050 -0.222 0.000 0.941 403 N CB 0.975 39.362 38.487 -0.167 0.000 1.120 403 N HN 0.018 nan 8.380 nan 0.000 0.505 404 I N 2.425 122.766 120.570 -0.382 0.000 2.815 404 I HA 0.013 4.183 4.170 -0.000 0.000 0.291 404 I C 0.522 176.300 176.117 -0.565 0.000 1.209 404 I CA 0.664 61.758 61.300 -0.343 0.000 1.431 404 I CB -0.579 37.312 38.000 -0.182 0.000 1.351 404 I HN 0.619 nan 8.210 nan 0.000 0.585 405 H N 3.499 122.552 119.070 -0.028 0.000 2.990 405 H HA 0.469 5.025 4.556 -0.000 0.000 0.336 405 H C -0.691 174.617 175.328 -0.033 0.000 1.306 405 H CA -1.052 54.978 56.048 -0.031 0.000 1.118 405 H CB 1.559 31.297 29.762 -0.040 0.000 1.856 405 H HN 0.394 nan 8.280 nan 0.000 0.538 406 L N 1.524 122.816 121.223 0.116 0.000 2.416 406 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 406 L C 0.064 176.949 176.870 0.025 0.000 1.161 406 L CA 0.200 55.069 54.840 0.047 0.000 0.845 406 L CB 0.295 42.366 42.059 0.020 0.000 1.119 406 L HN 0.568 nan 8.230 nan 0.000 0.464 407 H N 1.588 120.621 119.070 -0.061 0.000 2.482 407 H HA 0.250 4.806 4.556 -0.000 0.000 0.344 407 H C 0.682 175.949 175.328 -0.101 0.000 1.151 407 H CA 0.268 56.250 56.048 -0.110 0.000 1.300 407 H CB 1.798 31.474 29.762 -0.142 0.000 1.494 407 H HN 0.721 nan 8.280 nan 0.000 0.542 408 A N 3.288 126.033 122.820 -0.124 0.000 2.014 408 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 408 A C 0.577 178.266 177.584 0.176 0.000 1.163 408 A CA 0.504 52.539 52.037 -0.003 0.000 0.652 408 A CB -0.771 18.195 19.000 -0.056 0.000 0.808 408 A HN 0.866 nan 8.150 nan 0.000 0.449 409 H N -0.036 119.168 119.070 0.222 0.000 2.822 409 H HA 0.287 4.843 4.556 -0.000 0.000 0.373 409 H C -0.113 175.191 175.328 -0.040 0.000 1.223 409 H CA 0.144 56.216 56.048 0.039 0.000 1.436 409 H CB 0.461 30.166 29.762 -0.095 0.000 1.439 409 H HN 0.347 nan 8.280 nan 0.000 0.618 410 S N 1.600 117.320 115.700 0.033 0.000 2.536 410 S HA 0.267 4.737 4.470 -0.000 0.000 0.298 410 S C -0.974 173.580 174.600 -0.076 0.000 1.083 410 S CA -0.815 57.373 58.200 -0.020 0.000 0.995 410 S CB 1.911 65.106 63.200 -0.009 0.000 1.058 410 S HN 0.240 nan 8.310 nan 0.000 0.488 411 L N 3.165 124.345 121.223 -0.072 0.000 2.264 411 L HA 0.690 5.030 4.340 -0.000 0.000 0.289 411 L C -0.436 176.412 176.870 -0.037 0.000 1.044 411 L CA -0.256 54.531 54.840 -0.089 0.000 0.807 411 L CB 1.079 43.067 42.059 -0.118 0.000 1.192 411 L HN 0.576 nan 8.230 nan 0.000 0.425 412 V N 5.064 124.966 119.914 -0.021 0.000 3.074 412 V HA 1.025 5.145 4.120 -0.000 0.000 0.314 412 V C 0.254 176.365 176.094 0.027 0.000 1.117 412 V CA 0.594 62.899 62.300 0.009 0.000 1.014 412 V CB 1.585 33.415 31.823 0.012 0.000 1.057 412 V HN 1.059 nan 8.190 nan 0.000 0.438 413 G N 3.336 112.153 108.800 0.028 0.000 2.358 413 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.198 413 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.198 413 G C -0.321 174.586 174.900 0.013 0.000 1.220 413 G CA -0.069 45.045 45.100 0.023 0.000 1.187 413 G HN 1.054 nan 8.290 nan 0.000 0.544 414 K N 1.032 121.432 120.400 -0.001 0.000 2.440 414 K HA 0.226 4.546 4.320 -0.000 0.000 0.275 414 K C 0.781 177.397 176.600 0.025 0.000 1.082 414 K CA 1.262 57.508 56.287 -0.068 0.000 1.135 414 K CB -0.681 31.789 32.500 -0.050 0.000 0.864 414 K HN 0.886 nan 8.250 nan 0.000 0.479 415 H N 0.097 119.193 119.070 0.042 0.000 3.047 415 H HA -0.213 4.343 4.556 -0.000 0.000 0.263 415 H C -0.512 174.849 175.328 0.056 0.000 1.168 415 H CA 0.669 56.746 56.048 0.048 0.000 1.152 415 H CB -1.787 28.010 29.762 0.057 0.000 1.278 415 H HN 0.506 nan 8.280 nan 0.000 0.339 416 C N 0.485 119.862 119.300 0.128 0.000 2.358 416 C HA 0.683 5.143 4.460 -0.000 0.000 0.354 416 C C 0.633 175.666 174.990 0.071 0.000 1.183 416 C CA -0.281 58.795 59.018 0.096 0.000 2.150 416 C CB 1.801 29.580 27.740 0.064 0.000 2.361 416 C HN 0.603 nan 8.230 nan 0.000 0.535 417 E N 0.280 120.519 120.200 0.065 0.000 2.400 417 E HA 0.153 4.503 4.350 -0.000 0.000 0.285 417 E C -1.324 175.306 176.600 0.051 0.000 1.005 417 E CA -0.412 56.020 56.400 0.053 0.000 0.816 417 E CB 1.078 30.814 29.700 0.060 0.000 1.220 417 E HN 0.773 nan 8.360 nan 0.000 0.426 418 D N 2.720 123.142 120.400 0.036 0.000 2.702 418 D HA -0.230 4.410 4.640 -0.000 0.000 0.233 418 D C 0.715 177.036 176.300 0.035 0.000 1.164 418 D CA 1.862 55.881 54.000 0.031 0.000 0.638 418 D CB -1.280 39.537 40.800 0.029 0.000 1.041 418 D HN 0.987 nan 8.370 nan 0.000 0.422 419 G N -2.054 106.761 108.800 0.025 0.000 2.155 419 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 419 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 419 G C 0.325 175.231 174.900 0.010 0.000 0.983 419 G CA 0.500 45.608 45.100 0.013 0.000 0.676 419 G HN 0.595 nan 8.290 nan 0.000 0.528 420 V N -0.403 119.533 119.914 0.037 0.000 2.823 420 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 420 V C 0.349 176.472 176.094 0.048 0.000 1.072 420 V CA -0.602 61.721 62.300 0.038 0.000 0.937 420 V CB 2.025 33.919 31.823 0.118 0.000 1.013 420 V HN 0.586 nan 8.190 nan 0.000 0.430 421 C N 3.394 122.708 119.300 0.024 0.000 2.281 421 C HA 0.766 5.226 4.460 -0.000 0.000 0.325 421 C C 0.354 175.412 174.990 0.113 0.000 1.282 421 C CA 0.102 59.174 59.018 0.091 0.000 1.640 421 C CB -0.143 27.649 27.740 0.087 0.000 2.288 421 C HN 0.975 nan 8.230 nan 0.000 0.507 422 T N 5.964 120.592 114.554 0.124 0.000 2.847 422 T HA 0.580 4.930 4.350 -0.000 0.000 0.291 422 T C -0.322 174.356 174.700 -0.036 0.000 0.998 422 T CA -0.359 61.781 62.100 0.065 0.000 0.967 422 T CB 1.077 69.986 68.868 0.068 0.000 0.954 422 T HN 1.034 nan 8.240 nan 0.000 0.441 423 V N 1.026 120.888 119.914 -0.087 0.000 3.102 423 V HA 0.975 5.095 4.120 -0.000 0.000 0.312 423 V C -0.172 175.796 176.094 -0.210 0.000 1.135 423 V CA -1.107 61.020 62.300 -0.289 0.000 1.022 423 V CB 1.964 33.567 31.823 -0.366 0.000 1.056 423 V HN 0.847 nan 8.190 nan 0.000 0.436 424 T N 0.256 114.666 114.554 -0.239 0.000 2.859 424 T HA 0.832 5.182 4.350 -0.000 0.000 0.281 424 T C 0.011 174.628 174.700 -0.139 0.000 1.005 424 T CA -0.059 61.925 62.100 -0.193 0.000 1.025 424 T CB 1.488 70.244 68.868 -0.185 0.000 0.977 424 T HN 1.847 nan 8.240 nan 0.000 0.458 425 A N 2.536 125.304 122.820 -0.087 0.000 2.294 425 A HA 0.704 5.024 4.320 -0.000 0.000 0.316 425 A C 1.089 178.669 177.584 -0.006 0.000 1.359 425 A CA -0.441 51.569 52.037 -0.044 0.000 0.956 425 A CB -0.723 18.278 19.000 0.002 0.000 1.155 425 A HN 1.385 nan 8.150 nan 0.000 0.544 426 G N 3.623 112.405 108.800 -0.031 0.000 2.752 426 G HA2 0.127 4.087 3.960 -0.000 0.000 0.226 426 G HA3 0.127 4.087 3.960 -0.000 0.000 0.226 426 G C -0.735 174.167 174.900 0.005 0.000 1.185 426 G CA -0.030 45.061 45.100 -0.015 0.000 0.854 426 G HN 0.556 nan 8.290 nan 0.000 0.540 427 P HA -0.043 nan 4.420 nan 0.000 0.223 427 P C 1.106 178.377 177.300 -0.048 0.000 1.151 427 P CA 1.304 64.402 63.100 -0.004 0.000 0.787 427 P CB 0.341 32.043 31.700 0.004 0.000 0.788 428 K N -1.116 119.258 120.400 -0.042 0.000 2.286 428 K HA 0.066 4.386 4.320 -0.000 0.000 0.203 428 K C 0.668 177.235 176.600 -0.056 0.000 1.078 428 K CA 0.058 56.313 56.287 -0.054 0.000 0.957 428 K CB 0.015 32.488 32.500 -0.044 0.000 1.018 428 K HN -0.038 nan 8.250 nan 0.000 0.484 429 D N 1.245 121.615 120.400 -0.050 0.000 2.339 429 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 429 D C 0.239 176.507 176.300 -0.054 0.000 1.183 429 D CA 0.022 53.988 54.000 -0.057 0.000 0.859 429 D CB 0.910 41.673 40.800 -0.063 0.000 1.067 429 D HN -0.059 nan 8.370 nan 0.000 0.484 430 M N 3.258 122.824 119.600 -0.055 0.000 2.475 430 M HA 0.154 4.634 4.480 -0.000 0.000 0.261 430 M C -0.372 175.885 176.300 -0.071 0.000 1.177 430 M CA -0.271 55.003 55.300 -0.044 0.000 0.979 430 M CB -0.081 32.503 32.600 -0.026 0.000 1.482 430 M HN 0.036 nan 8.290 nan 0.000 0.484 431 V N 1.472 121.333 119.914 -0.089 0.000 2.347 431 V HA 0.403 4.522 4.120 -0.000 0.000 0.280 431 V C 0.020 176.032 176.094 -0.137 0.000 1.021 431 V CA -0.704 61.530 62.300 -0.109 0.000 0.847 431 V CB 2.018 33.777 31.823 -0.106 0.000 0.990 431 V HN 0.028 nan 8.190 nan 0.000 0.444 432 V N 4.098 123.913 119.914 -0.166 0.000 2.547 432 V HA 0.846 4.966 4.120 -0.000 0.000 0.299 432 V C 0.703 176.594 176.094 -0.339 0.000 1.040 432 V CA -0.300 61.835 62.300 -0.276 0.000 0.913 432 V CB 1.671 33.306 31.823 -0.313 0.000 0.992 432 V HN 0.898 nan 8.190 nan 0.000 0.449 433 G N 1.733 110.289 108.800 -0.407 0.000 2.537 433 G HA2 0.743 4.703 3.960 -0.000 0.000 0.323 433 G HA3 0.743 4.703 3.960 -0.000 0.000 0.323 433 G C -1.463 173.146 174.900 -0.486 0.000 1.207 433 G CA -0.433 44.530 45.100 -0.228 0.000 0.976 433 G HN 0.467 nan 8.290 nan 0.000 0.487 434 F N 0.728 120.744 119.950 0.111 0.000 2.872 434 F HA 0.558 5.085 4.527 0.000 0.000 0.365 434 F C 0.676 176.488 175.800 0.021 0.000 1.296 434 F CA -0.684 57.366 58.000 0.084 0.000 1.199 434 F CB 1.209 40.273 39.000 0.107 0.000 1.687 434 F HN 0.674 nan 8.300 nan 0.000 0.604 435 A N 0.952 123.835 122.820 0.105 0.000 2.239 435 A HA 0.396 4.716 4.320 -0.000 0.000 0.303 435 A C 1.016 178.608 177.584 0.013 0.000 1.114 435 A CA -0.507 51.513 52.037 -0.029 0.000 0.871 435 A CB 0.150 19.028 19.000 -0.204 0.000 1.201 435 A HN 0.784 nan 8.150 nan 0.000 0.506 436 N N -1.716 116.968 118.700 -0.025 0.000 2.689 436 N HA -0.181 4.559 4.740 -0.000 0.000 0.263 436 N C -1.209 174.321 175.510 0.032 0.000 0.987 436 N CA 0.073 53.126 53.050 0.005 0.000 0.782 436 N CB -0.733 37.752 38.487 -0.004 0.000 0.903 436 N HN 0.439 nan 8.380 nan 0.000 0.547 437 L N 1.306 122.537 121.223 0.013 0.000 2.305 437 L HA 0.669 5.009 4.340 -0.000 0.000 0.284 437 L C 0.546 177.415 176.870 -0.002 0.000 1.013 437 L CA -0.215 54.624 54.840 -0.001 0.000 0.819 437 L CB 1.491 43.529 42.059 -0.035 0.000 1.227 437 L HN 0.200 nan 8.230 nan 0.000 0.417 438 G N 5.112 113.950 108.800 0.064 0.000 2.482 438 G HA2 0.617 4.577 3.960 -0.000 0.000 0.317 438 G HA3 0.617 4.577 3.960 -0.000 0.000 0.317 438 G C -1.068 173.882 174.900 0.082 0.000 1.241 438 G CA -0.543 44.681 45.100 0.206 0.000 0.967 438 G HN 0.350 nan 8.290 nan 0.000 0.482 439 I N 1.183 121.830 120.570 0.128 0.000 2.385 439 I HA 0.319 4.489 4.170 -0.000 0.000 0.294 439 I C -0.418 175.567 176.117 -0.220 0.000 0.988 439 I CA -1.137 60.037 61.300 -0.210 0.000 1.265 439 I CB 1.358 38.963 38.000 -0.658 0.000 1.388 439 I HN 0.262 nan 8.210 nan 0.000 0.480 440 L N 6.560 127.638 121.223 -0.242 0.000 2.297 440 L HA 0.322 4.662 4.340 -0.000 0.000 0.277 440 L C 0.187 176.834 176.870 -0.371 0.000 1.040 440 L CA -0.259 54.463 54.840 -0.197 0.000 0.867 440 L CB 0.003 42.004 42.059 -0.097 0.000 1.244 440 L HN 0.429 nan 8.230 nan 0.000 0.433 441 H N 4.398 123.118 119.070 -0.585 0.000 3.184 441 H HA 0.113 4.669 4.556 -0.000 0.000 0.274 441 H C -0.196 174.685 175.328 -0.745 0.000 0.962 441 H CA 0.496 55.982 56.048 -0.935 0.000 1.441 441 H CB 0.507 29.785 29.762 -0.807 0.000 1.518 441 H HN 0.540 nan 8.280 nan 0.000 0.539 442 V N 3.256 122.987 119.914 -0.305 0.000 3.185 442 V HA 0.275 4.395 4.120 -0.000 0.000 0.305 442 V C 0.913 177.068 176.094 0.101 0.000 1.090 442 V CA -0.377 61.932 62.300 0.016 0.000 1.107 442 V CB 0.915 32.846 31.823 0.179 0.000 1.061 442 V HN 0.814 nan 8.190 nan 0.000 0.480 443 T N -0.534 114.107 114.554 0.145 0.000 2.899 443 T HA 0.311 4.661 4.350 -0.000 0.000 0.284 443 T C 0.779 175.605 174.700 0.211 0.000 1.004 443 T CA 0.013 62.256 62.100 0.239 0.000 1.043 443 T CB 1.285 70.295 68.868 0.236 0.000 1.013 443 T HN 0.912 nan 8.240 nan 0.000 0.518 444 K N 0.735 121.266 120.400 0.219 0.000 2.097 444 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 444 K C 2.086 178.761 176.600 0.125 0.000 1.050 444 K CA 1.125 57.511 56.287 0.165 0.000 0.938 444 K CB -0.108 32.481 32.500 0.148 0.000 0.718 444 K HN 0.594 nan 8.250 nan 0.000 0.442 445 K N 0.206 120.676 120.400 0.117 0.000 2.283 445 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 445 K C 0.997 177.657 176.600 0.099 0.000 1.048 445 K CA 1.048 57.390 56.287 0.091 0.000 0.948 445 K CB 0.200 32.746 32.500 0.076 0.000 0.742 445 K HN 0.079 nan 8.250 nan 0.000 0.458 446 K N 0.208 120.677 120.400 0.115 0.000 2.455 446 K HA 0.113 4.433 4.320 -0.000 0.000 0.206 446 K C 1.058 177.731 176.600 0.121 0.000 1.027 446 K CA -0.143 56.213 56.287 0.114 0.000 1.113 446 K CB 1.033 33.592 32.500 0.099 0.000 0.850 446 K HN -0.132 nan 8.250 nan 0.000 0.503 447 V N 0.791 120.783 119.914 0.130 0.000 2.427 447 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 447 V C 1.771 177.925 176.094 0.101 0.000 1.051 447 V CA 1.694 64.058 62.300 0.106 0.000 1.048 447 V CB -0.434 31.445 31.823 0.093 0.000 0.666 447 V HN 0.341 nan 8.190 nan 0.000 0.456 448 F N 1.895 121.843 119.950 -0.003 0.000 2.074 448 F HA -0.172 4.355 4.527 -0.000 0.000 0.293 448 F C 2.657 178.450 175.800 -0.012 0.000 1.116 448 F CA 2.131 60.121 58.000 -0.016 0.000 1.212 448 F CB -0.355 38.637 39.000 -0.014 0.000 0.998 448 F HN 0.333 nan 8.300 nan 0.000 0.471 449 E N -1.035 119.262 120.200 0.162 0.000 2.110 449 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 449 E C 1.870 178.447 176.600 -0.038 0.000 0.988 449 E CA 1.824 58.250 56.400 0.043 0.000 0.804 449 E CB -0.950 28.831 29.700 0.136 0.000 0.745 449 E HN 0.344 nan 8.360 nan 0.000 0.458 450 T N 1.536 116.086 114.554 -0.006 0.000 2.904 450 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 450 T C 1.623 176.292 174.700 -0.052 0.000 1.059 450 T CA 0.695 62.789 62.100 -0.009 0.000 1.137 450 T CB -0.080 68.806 68.868 0.030 0.000 0.879 450 T HN 0.158 nan 8.240 nan 0.000 0.467 451 L N 1.305 122.468 121.223 -0.100 0.000 2.109 451 L HA 0.061 4.401 4.340 -0.000 0.000 0.207 451 L C 2.251 179.006 176.870 -0.192 0.000 1.086 451 L CA 1.926 56.681 54.840 -0.143 0.000 0.760 451 L CB -0.731 41.217 42.059 -0.185 0.000 0.910 451 L HN 0.297 nan 8.230 nan 0.000 0.437 452 E N -0.295 119.735 120.200 -0.284 0.000 2.150 452 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 452 E C 2.063 178.572 176.600 -0.152 0.000 0.985 452 E CA 1.083 57.311 56.400 -0.287 0.000 0.814 452 E CB 0.105 29.563 29.700 -0.403 0.000 0.752 452 E HN 0.591 nan 8.360 nan 0.000 0.466 453 A N 0.609 123.366 122.820 -0.104 0.000 2.016 453 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 453 A C 2.029 179.584 177.584 -0.048 0.000 1.162 453 A CA 0.500 52.502 52.037 -0.059 0.000 0.662 453 A CB -0.100 18.880 19.000 -0.033 0.000 0.812 453 A HN 0.037 nan 8.150 nan 0.000 0.450 454 R N -0.579 119.891 120.500 -0.050 0.000 2.115 454 R HA 0.094 4.434 4.340 -0.000 0.000 0.226 454 R C 1.940 178.222 176.300 -0.030 0.000 1.100 454 R CA 1.228 57.311 56.100 -0.028 0.000 0.980 454 R CB -0.560 29.729 30.300 -0.019 0.000 0.875 454 R HN 0.613 nan 8.270 nan 0.000 0.445 455 M N -0.396 119.171 119.600 -0.056 0.000 2.319 455 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 455 M C 1.813 178.083 176.300 -0.050 0.000 1.068 455 M CA 1.372 56.642 55.300 -0.051 0.000 1.118 455 M CB -0.263 32.291 32.600 -0.078 0.000 1.395 455 M HN -0.001 nan 8.290 nan 0.000 0.435 456 T N 0.224 114.744 114.554 -0.057 0.000 2.732 456 T HA -0.109 4.241 4.350 -0.000 0.000 0.261 456 T C 1.587 176.253 174.700 -0.056 0.000 1.040 456 T CA 1.249 63.316 62.100 -0.054 0.000 1.145 456 T CB -0.180 68.658 68.868 -0.050 0.000 0.866 456 T HN 0.419 nan 8.240 nan 0.000 0.427 457 E N 0.845 121.015 120.200 -0.052 0.000 2.204 457 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 457 E C 2.176 178.720 176.600 -0.094 0.000 0.990 457 E CA 0.841 57.201 56.400 -0.067 0.000 0.821 457 E CB -0.089 29.587 29.700 -0.040 0.000 0.750 457 E HN 0.456 nan 8.360 nan 0.000 0.477 458 A N -0.388 122.406 122.820 -0.044 0.000 2.081 458 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 458 A C 2.056 179.619 177.584 -0.035 0.000 1.158 458 A CA 0.301 52.335 52.037 -0.003 0.000 0.724 458 A CB -0.096 18.943 19.000 0.065 0.000 0.826 458 A HN 0.317 nan 8.150 nan 0.000 0.463 459 C N -0.937 118.328 119.300 -0.058 0.000 2.504 459 C HA 0.203 4.663 4.460 -0.000 0.000 0.279 459 C C 2.416 177.355 174.990 -0.086 0.000 1.358 459 C CA 0.303 59.279 59.018 -0.070 0.000 1.747 459 C CB -0.975 26.724 27.740 -0.068 0.000 2.037 459 C HN 0.624 nan 8.230 nan 0.000 0.503 460 I N 0.667 121.176 120.570 -0.102 0.000 2.286 460 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 460 I C 2.346 178.359 176.117 -0.173 0.000 1.104 460 I CA 1.155 62.388 61.300 -0.112 0.000 1.397 460 I CB -0.346 37.592 38.000 -0.103 0.000 1.072 460 I HN 0.254 nan 8.210 nan 0.000 0.417 461 R N 0.959 121.285 120.500 -0.290 0.000 2.297 461 R HA 0.167 4.507 4.340 -0.000 0.000 0.197 461 R C 1.177 177.247 176.300 -0.383 0.000 0.943 461 R CA 0.713 56.510 56.100 -0.506 0.000 1.038 461 R CB -0.350 29.299 30.300 -1.085 0.000 0.957 461 R HN 0.438 nan 8.270 nan 0.000 0.484 462 G N 1.548 110.249 108.800 -0.164 0.000 2.221 462 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 462 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 462 G C -0.510 174.528 174.900 0.230 0.000 1.041 462 G CA -0.080 45.022 45.100 0.003 0.000 0.807 462 G HN 0.256 nan 8.290 nan 0.000 0.502 463 Y N 0.742 121.076 120.300 0.056 0.000 2.636 463 Y HA 0.272 4.822 4.550 -0.000 0.000 0.334 463 Y C 1.201 177.156 175.900 0.093 0.000 1.286 463 Y CA -1.148 57.032 58.100 0.134 0.000 1.688 463 Y CB -0.848 37.668 38.460 0.094 0.000 1.662 463 Y HN 0.487 nan 8.280 nan 0.000 0.465 464 N N 0.291 119.140 118.700 0.248 0.000 2.740 464 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 464 N C -2.342 173.209 175.510 0.068 0.000 1.062 464 N CA 0.378 53.498 53.050 0.117 0.000 0.704 464 N CB -0.962 37.561 38.487 0.059 0.000 0.968 464 N HN 0.335 nan 8.380 nan 0.000 0.547 465 P HA -0.173 nan 4.420 nan 0.000 0.216 465 P C 1.691 178.983 177.300 -0.013 0.000 1.150 465 P CA 1.801 64.902 63.100 0.001 0.000 0.843 465 P CB -0.095 31.572 31.700 -0.054 0.000 0.787 466 G N -1.133 107.652 108.800 -0.025 0.000 2.421 466 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 466 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 466 G C 1.200 176.087 174.900 -0.021 0.000 1.143 466 G CA 0.497 45.577 45.100 -0.034 0.000 0.784 466 G HN 0.175 nan 8.290 nan 0.000 0.541 467 L N -0.209 121.008 121.223 -0.010 0.000 2.162 467 L HA 0.263 4.603 4.340 -0.000 0.000 0.205 467 L C 2.569 179.435 176.870 -0.006 0.000 1.086 467 L CA 0.923 55.750 54.840 -0.022 0.000 0.778 467 L CB -0.359 41.684 42.059 -0.028 0.000 0.928 467 L HN 0.136 nan 8.230 nan 0.000 0.446 468 L N -2.398 118.842 121.223 0.027 0.000 2.357 468 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 468 L C 2.019 178.973 176.870 0.140 0.000 1.075 468 L CA 0.055 54.938 54.840 0.071 0.000 0.830 468 L CB -0.105 41.980 42.059 0.043 0.000 0.996 468 L HN -0.008 nan 8.230 nan 0.000 0.467 469 V N -1.843 118.126 119.914 0.092 0.000 2.490 469 V HA 0.067 4.186 4.120 -0.000 0.000 0.238 469 V C 0.102 176.290 176.094 0.157 0.000 1.056 469 V CA 0.635 62.983 62.300 0.081 0.000 1.075 469 V CB -0.068 31.773 31.823 0.030 0.000 0.746 469 V HN 0.379 nan 8.190 nan 0.000 0.479 470 H N -2.086 116.989 119.070 0.007 0.000 3.140 470 H HA 0.336 4.891 4.556 -0.000 0.000 0.336 470 H C 0.733 176.063 175.328 0.003 0.000 1.142 470 H CA -0.108 55.945 56.048 0.010 0.000 1.308 470 H CB 1.594 31.349 29.762 -0.012 0.000 1.970 470 H HN -0.058 nan 8.280 nan 0.000 0.521 471 S N 1.790 117.201 115.700 -0.482 0.000 2.372 471 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 471 S C 0.739 175.239 174.600 -0.167 0.000 1.044 471 S CA 1.996 60.019 58.200 -0.296 0.000 1.050 471 S CB -0.357 62.653 63.200 -0.317 0.000 0.901 471 S HN 0.805 nan 8.310 nan 0.000 0.447 472 D N 0.153 120.462 120.400 -0.151 0.000 2.870 472 D HA 0.257 4.897 4.640 -0.000 0.000 0.241 472 D C 0.225 176.580 176.300 0.090 0.000 1.234 472 D CA -0.041 53.996 54.000 0.061 0.000 0.844 472 D CB 0.061 40.947 40.800 0.144 0.000 1.051 472 D HN 0.169 nan 8.370 nan 0.000 0.469 473 L N -0.744 120.433 121.223 -0.076 0.000 3.298 473 L HA 0.471 4.811 4.340 -0.000 0.000 0.296 473 L C 1.705 178.353 176.870 -0.369 0.000 1.237 473 L CA 0.034 54.670 54.840 -0.340 0.000 1.038 473 L CB 0.295 42.264 42.059 -0.150 0.000 1.423 473 L HN 0.201 nan 8.230 nan 0.000 0.605 474 A N -0.721 122.002 122.820 -0.162 0.000 2.168 474 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 474 A C 1.738 179.314 177.584 -0.013 0.000 1.152 474 A CA 1.227 53.225 52.037 -0.065 0.000 0.716 474 A CB -0.777 18.222 19.000 -0.002 0.000 0.794 474 A HN 0.612 nan 8.150 nan 0.000 0.465 475 Y N -1.344 118.973 120.300 0.029 0.000 2.509 475 Y HA 0.282 4.832 4.550 -0.000 0.000 0.293 475 Y C 0.583 176.499 175.900 0.027 0.000 1.133 475 Y CA -0.164 57.952 58.100 0.025 0.000 1.283 475 Y CB -0.707 37.765 38.460 0.021 0.000 1.001 475 Y HN 0.087 nan 8.280 nan 0.000 0.555 476 L N 3.336 124.489 121.223 -0.117 0.000 2.399 476 L HA 0.208 4.548 4.340 -0.000 0.000 0.257 476 L C -0.329 176.542 176.870 0.001 0.000 1.236 476 L CA -0.154 54.658 54.840 -0.046 0.000 1.144 476 L CB -0.131 41.817 42.059 -0.184 0.000 1.379 476 L HN 0.200 nan 8.230 nan 0.000 0.414 477 Q N 1.435 121.266 119.800 0.052 0.000 2.230 477 Q HA 0.362 4.702 4.340 -0.000 0.000 0.253 477 Q C 0.250 176.273 176.000 0.039 0.000 0.919 477 Q CA -0.470 55.373 55.803 0.067 0.000 0.908 477 Q CB 2.054 30.845 28.738 0.089 0.000 1.245 477 Q HN 0.507 nan 8.270 nan 0.000 0.437 478 A N 3.340 126.178 122.820 0.030 0.000 3.093 478 A HA -0.054 4.266 4.320 -0.000 0.000 0.287 478 A C 0.107 177.657 177.584 -0.057 0.000 1.952 478 A CA 0.238 52.235 52.037 -0.066 0.000 1.421 478 A CB -0.457 18.411 19.000 -0.221 0.000 0.943 478 A HN 0.397 nan 8.150 nan 0.000 0.599 479 E N 1.480 121.664 120.200 -0.026 0.000 2.232 479 E HA 0.248 4.598 4.350 -0.000 0.000 0.296 479 E C 1.215 177.801 176.600 -0.024 0.000 1.372 479 E CA 0.437 56.830 56.400 -0.012 0.000 1.527 479 E CB -0.426 29.279 29.700 0.007 0.000 1.424 479 E HN 1.008 nan 8.360 nan 0.000 0.485 480 G N 1.007 109.784 108.800 -0.039 0.000 2.233 480 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.270 480 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.270 480 G C 0.707 175.584 174.900 -0.038 0.000 1.011 480 G CA 0.530 45.612 45.100 -0.030 0.000 0.762 480 G HN 0.838 nan 8.290 nan 0.000 0.511 481 G N -1.774 106.992 108.800 -0.057 0.000 2.465 481 G HA2 0.444 4.404 3.960 -0.000 0.000 0.230 481 G HA3 0.444 4.404 3.960 -0.000 0.000 0.230 481 G C 0.642 175.514 174.900 -0.047 0.000 1.324 481 G CA 0.606 45.669 45.100 -0.062 0.000 0.878 481 G HN 1.773 nan 8.290 nan 0.000 0.497 482 G N 0.778 109.548 108.800 -0.051 0.000 2.529 482 G HA2 0.407 4.367 3.960 -0.000 0.000 0.285 482 G HA3 0.407 4.367 3.960 -0.000 0.000 0.285 482 G C 0.380 175.275 174.900 -0.008 0.000 0.632 482 G CA 0.935 46.023 45.100 -0.019 0.000 2.116 482 G HN 1.089 nan 8.290 nan 0.000 0.538 483 D N -1.291 119.112 120.400 0.005 0.000 3.092 483 D HA -0.151 4.489 4.640 -0.000 0.000 0.253 483 D C 1.222 177.517 176.300 -0.009 0.000 1.063 483 D CA 0.476 54.487 54.000 0.018 0.000 0.886 483 D CB -0.768 40.064 40.800 0.053 0.000 1.021 483 D HN 0.565 nan 8.370 nan 0.000 0.425 484 R N 0.475 120.964 120.500 -0.019 0.000 2.355 484 R HA -0.088 4.252 4.340 -0.000 0.000 0.219 484 R C 0.059 176.345 176.300 -0.022 0.000 1.107 484 R CA 1.295 57.377 56.100 -0.031 0.000 1.021 484 R CB 0.253 30.535 30.300 -0.029 0.000 0.852 484 R HN 0.457 nan 8.270 nan 0.000 0.475 485 Q N 0.556 120.351 119.800 -0.009 0.000 2.350 485 Q HA 0.189 4.529 4.340 -0.000 0.000 0.255 485 Q C -1.590 174.415 176.000 0.009 0.000 0.951 485 Q CA -0.833 54.968 55.803 -0.003 0.000 0.751 485 Q CB 1.851 30.589 28.738 -0.001 0.000 1.296 485 Q HN 0.026 nan 8.270 nan 0.000 0.453 486 L N 2.474 123.700 121.223 0.005 0.000 2.455 486 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 486 L C 1.292 178.176 176.870 0.024 0.000 1.174 486 L CA 0.709 55.559 54.840 0.017 0.000 0.869 486 L CB 0.449 42.509 42.059 0.001 0.000 1.130 486 L HN 0.639 nan 8.230 nan 0.000 0.474 487 T N -1.168 113.411 114.554 0.042 0.000 2.652 487 T HA 0.075 4.425 4.350 -0.000 0.000 0.319 487 T C 0.722 175.439 174.700 0.028 0.000 1.029 487 T CA -0.252 61.870 62.100 0.037 0.000 0.990 487 T CB 0.441 69.340 68.868 0.051 0.000 1.098 487 T HN 0.565 nan 8.240 nan 0.000 0.520 488 D N -1.141 119.272 120.400 0.023 0.000 2.271 488 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 488 D C 2.140 178.452 176.300 0.020 0.000 0.967 488 D CA 0.186 54.196 54.000 0.017 0.000 0.867 488 D CB -0.044 40.763 40.800 0.013 0.000 0.960 488 D HN 0.330 nan 8.370 nan 0.000 0.509 489 R N 1.031 121.549 120.500 0.030 0.000 2.153 489 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 489 R C 1.240 177.568 176.300 0.047 0.000 1.072 489 R CA 0.852 56.973 56.100 0.036 0.000 0.990 489 R CB 0.057 30.382 30.300 0.043 0.000 0.889 489 R HN 0.320 nan 8.270 nan 0.000 0.452 490 E N -0.105 120.131 120.200 0.060 0.000 2.158 490 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 490 E C 1.771 178.377 176.600 0.010 0.000 0.982 490 E CA 0.706 57.140 56.400 0.056 0.000 0.823 490 E CB 0.087 29.833 29.700 0.076 0.000 0.766 490 E HN 0.260 nan 8.360 nan 0.000 0.468 491 K N 0.732 121.136 120.400 0.006 0.000 2.211 491 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 491 K C 1.844 178.434 176.600 -0.017 0.000 1.050 491 K CA 0.682 56.963 56.287 -0.010 0.000 0.945 491 K CB 0.147 32.645 32.500 -0.003 0.000 0.732 491 K HN 0.040 nan 8.250 nan 0.000 0.451 492 E N 0.807 121.001 120.200 -0.010 0.000 2.158 492 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 492 E C 2.027 178.598 176.600 -0.048 0.000 0.982 492 E CA 0.553 56.943 56.400 -0.018 0.000 0.823 492 E CB 0.094 29.790 29.700 -0.007 0.000 0.766 492 E HN 0.223 nan 8.360 nan 0.000 0.468 493 I N 0.814 121.353 120.570 -0.052 0.000 2.179 493 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 493 I C 2.355 178.389 176.117 -0.138 0.000 1.088 493 I CA 0.981 62.214 61.300 -0.112 0.000 1.357 493 I CB -0.723 37.250 38.000 -0.045 0.000 1.051 493 I HN 0.062 nan 8.210 nan 0.000 0.409 494 I N 0.558 121.075 120.570 -0.088 0.000 2.252 494 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 494 I C 2.710 178.755 176.117 -0.120 0.000 1.102 494 I CA 1.224 62.465 61.300 -0.098 0.000 1.385 494 I CB -0.446 37.504 38.000 -0.082 0.000 1.064 494 I HN 0.051 nan 8.210 nan 0.000 0.414 495 R N 0.093 120.542 120.500 -0.085 0.000 2.096 495 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 495 R C 2.254 178.539 176.300 -0.025 0.000 1.127 495 R CA 1.462 57.532 56.100 -0.050 0.000 0.968 495 R CB -0.152 30.153 30.300 0.008 0.000 0.861 495 R HN 0.460 nan 8.270 nan 0.000 0.440 496 Q N -1.299 118.465 119.800 -0.061 0.000 2.137 496 Q HA 0.020 4.360 4.340 -0.000 0.000 0.198 496 Q C 2.059 178.000 176.000 -0.098 0.000 0.960 496 Q CA 1.187 56.951 55.803 -0.066 0.000 0.847 496 Q CB 0.064 28.737 28.738 -0.109 0.000 0.915 496 Q HN 0.365 nan 8.270 nan 0.000 0.448 497 A N 1.159 123.889 122.820 -0.150 0.000 1.930 497 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 497 A C 2.258 179.753 177.584 -0.148 0.000 1.175 497 A CA 1.400 53.350 52.037 -0.145 0.000 0.627 497 A CB -0.631 18.295 19.000 -0.124 0.000 0.815 497 A HN 0.366 nan 8.150 nan 0.000 0.443 498 A N -0.585 122.130 122.820 -0.175 0.000 1.845 498 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 498 A C 2.316 179.818 177.584 -0.136 0.000 1.195 498 A CA 1.813 53.688 52.037 -0.270 0.000 0.616 498 A CB -1.265 17.420 19.000 -0.524 0.000 0.832 498 A HN 0.845 nan 8.150 nan 0.000 0.443 499 V N -0.477 119.480 119.914 0.073 0.000 2.469 499 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 499 V C 2.520 178.681 176.094 0.111 0.000 1.064 499 V CA 2.917 65.414 62.300 0.329 0.000 1.066 499 V CB -0.428 31.591 31.823 0.326 0.000 0.667 499 V HN 0.690 nan 8.190 nan 0.000 0.461 500 Q N -0.419 119.390 119.800 0.014 0.000 2.137 500 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 500 Q C 2.215 178.176 176.000 -0.065 0.000 0.960 500 Q CA 1.736 57.525 55.803 -0.024 0.000 0.847 500 Q CB -0.175 28.537 28.738 -0.042 0.000 0.915 500 Q HN 0.747 nan 8.270 nan 0.000 0.448 501 Q N -1.146 118.578 119.800 -0.127 0.000 2.378 501 Q HA -0.036 4.304 4.340 -0.000 0.000 0.205 501 Q C 1.377 177.310 176.000 -0.113 0.000 0.954 501 Q CA 1.436 57.124 55.803 -0.191 0.000 0.901 501 Q CB 0.380 28.923 28.738 -0.324 0.000 0.981 501 Q HN 0.513 nan 8.270 nan 0.000 0.483 502 T N -1.549 112.978 114.554 -0.045 0.000 3.081 502 T HA -0.011 4.339 4.350 -0.000 0.000 0.255 502 T C 1.467 176.175 174.700 0.014 0.000 1.113 502 T CA 0.395 62.495 62.100 -0.000 0.000 1.082 502 T CB -0.050 68.888 68.868 0.118 0.000 0.939 502 T HN 0.301 nan 8.240 nan 0.000 0.506 503 K N 0.963 121.368 120.400 0.009 0.000 2.525 503 K HA 0.118 4.438 4.320 -0.000 0.000 0.192 503 K C 0.347 176.945 176.600 -0.003 0.000 1.029 503 K CA 0.419 56.710 56.287 0.007 0.000 1.029 503 K CB 0.341 32.845 32.500 0.006 0.000 0.814 503 K HN 0.087 nan 8.250 nan 0.000 0.503 504 E N 1.140 121.329 120.200 -0.017 0.000 3.286 504 E HA 0.165 4.515 4.350 -0.000 0.000 0.309 504 E C -1.753 174.826 176.600 -0.035 0.000 1.174 504 E CA 0.078 56.468 56.400 -0.016 0.000 0.984 504 E CB 0.879 30.577 29.700 -0.003 0.000 1.401 504 E HN 0.316 nan 8.360 nan 0.000 0.388 505 M N 1.542 121.107 119.600 -0.059 0.000 2.093 505 M HA 0.272 4.752 4.480 -0.000 0.000 0.297 505 M C -0.852 175.387 176.300 -0.101 0.000 0.938 505 M CA -0.595 54.632 55.300 -0.122 0.000 0.920 505 M CB 1.178 33.648 32.600 -0.217 0.000 1.517 505 M HN -0.119 nan 8.290 nan 0.000 0.427 506 D N 5.167 125.534 120.400 -0.055 0.000 2.398 506 D HA 0.078 4.718 4.640 -0.000 0.000 0.250 506 D C 0.629 176.956 176.300 0.045 0.000 1.287 506 D CA -0.056 53.953 54.000 0.015 0.000 0.992 506 D CB 0.532 41.367 40.800 0.058 0.000 1.071 506 D HN 0.600 nan 8.370 nan 0.000 0.514 507 L N 2.539 123.777 121.223 0.024 0.000 2.721 507 L HA -0.051 4.289 4.340 -0.000 0.000 0.241 507 L C 2.003 178.963 176.870 0.150 0.000 1.168 507 L CA 0.826 55.704 54.840 0.062 0.000 0.866 507 L CB -0.353 41.780 42.059 0.124 0.000 0.996 507 L HN 0.218 nan 8.230 nan 0.000 0.451 508 S N -2.046 113.709 115.700 0.091 0.000 2.539 508 S HA 0.310 4.780 4.470 -0.000 0.000 0.221 508 S C 0.271 174.837 174.600 -0.056 0.000 0.987 508 S CA -0.152 58.028 58.200 -0.035 0.000 0.929 508 S CB 0.694 63.907 63.200 0.021 0.000 0.832 508 S HN 0.020 nan 8.310 nan 0.000 0.492 509 V N 0.873 120.829 119.914 0.071 0.000 2.888 509 V HA 0.701 4.821 4.120 -0.000 0.000 0.309 509 V C -0.763 175.367 176.094 0.061 0.000 1.114 509 V CA -0.627 61.676 62.300 0.005 0.000 0.940 509 V CB 2.025 33.803 31.823 -0.075 0.000 1.021 509 V HN -0.030 nan 8.190 nan 0.000 0.426 510 V N 4.257 124.153 119.914 -0.030 0.000 3.178 510 V HA 0.708 4.827 4.120 -0.000 0.000 0.302 510 V C -1.343 174.658 176.094 -0.156 0.000 1.262 510 V CA -0.679 61.529 62.300 -0.153 0.000 1.030 510 V CB 2.941 34.527 31.823 -0.395 0.000 1.074 510 V HN 0.959 nan 8.190 nan 0.000 0.438 511 R N 3.519 123.923 120.500 -0.161 0.000 2.686 511 R HA 0.688 5.028 4.340 -0.000 0.000 0.283 511 R C -1.506 174.665 176.300 -0.215 0.000 0.978 511 R CA -0.812 55.191 56.100 -0.161 0.000 0.897 511 R CB 2.117 32.346 30.300 -0.117 0.000 1.192 511 R HN 0.530 nan 8.270 nan 0.000 0.457 512 L N 2.606 123.673 121.223 -0.260 0.000 2.350 512 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 512 L C -0.004 176.576 176.870 -0.484 0.000 1.099 512 L CA -0.295 54.279 54.840 -0.442 0.000 0.808 512 L CB 0.950 42.694 42.059 -0.525 0.000 1.149 512 L HN 0.513 nan 8.230 nan 0.000 0.442 513 M N 3.463 122.693 119.600 -0.617 0.000 2.165 513 M HA 0.465 4.945 4.480 -0.000 0.000 0.283 513 M C -1.713 174.241 176.300 -0.575 0.000 0.978 513 M CA -0.332 54.697 55.300 -0.452 0.000 0.948 513 M CB 1.239 33.697 32.600 -0.238 0.000 1.599 513 M HN 0.266 nan 8.290 nan 0.000 0.450 514 F N 2.446 122.296 119.950 -0.166 0.000 2.410 514 F HA 0.536 5.063 4.527 -0.000 0.000 0.349 514 F C 0.274 175.965 175.800 -0.181 0.000 1.117 514 F CA -0.450 57.449 58.000 -0.168 0.000 1.104 514 F CB 1.658 40.585 39.000 -0.122 0.000 1.122 514 F HN 0.372 nan 8.300 nan 0.000 0.483 515 T N 2.803 117.303 114.554 -0.090 0.000 2.840 515 T HA 0.683 5.033 4.350 -0.000 0.000 0.287 515 T C -0.386 174.072 174.700 -0.403 0.000 0.991 515 T CA -0.647 61.277 62.100 -0.292 0.000 0.964 515 T CB 1.282 69.900 68.868 -0.417 0.000 0.954 515 T HN 0.724 nan 8.240 nan 0.000 0.438 516 A N 3.160 125.749 122.820 -0.385 0.000 2.306 516 A HA 0.862 5.182 4.320 -0.000 0.000 0.314 516 A C -1.056 176.243 177.584 -0.474 0.000 1.164 516 A CA -0.483 51.369 52.037 -0.309 0.000 0.822 516 A CB 0.333 19.236 19.000 -0.162 0.000 1.130 516 A HN 0.695 nan 8.150 nan 0.000 0.496 517 F N 1.268 121.209 119.950 -0.016 0.000 2.507 517 F HA 0.544 5.071 4.527 -0.000 0.000 0.325 517 F C -0.026 175.848 175.800 0.123 0.000 1.116 517 F CA -0.420 57.609 58.000 0.048 0.000 0.930 517 F CB 1.793 40.853 39.000 0.101 0.000 1.146 517 F HN 0.372 nan 8.300 nan 0.000 0.447 518 L N 4.876 126.233 121.223 0.224 0.000 2.334 518 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 518 L C -2.289 174.643 176.870 0.104 0.000 1.020 518 L CA -2.274 52.628 54.840 0.103 0.000 0.812 518 L CB 1.943 43.830 42.059 -0.286 0.000 1.264 518 L HN 0.315 nan 8.230 nan 0.000 0.439 519 P HA 0.029 nan 4.420 nan 0.000 0.271 519 P C -1.258 175.948 177.300 -0.157 0.000 1.233 519 P CA -0.246 62.614 63.100 -0.399 0.000 0.764 519 P CB 0.672 32.026 31.700 -0.576 0.000 0.825 520 D N 2.433 122.755 120.400 -0.130 0.000 2.342 520 D HA -0.036 4.603 4.640 -0.000 0.000 0.284 520 D C 1.576 177.839 176.300 -0.062 0.000 1.198 520 D CA -0.169 53.795 54.000 -0.059 0.000 1.061 520 D CB -0.787 39.996 40.800 -0.028 0.000 1.130 520 D HN 0.277 nan 8.370 nan 0.000 0.541 521 S N -0.649 115.030 115.700 -0.036 0.000 2.365 521 S HA -0.290 4.180 4.470 -0.000 0.000 0.221 521 S C 2.114 176.688 174.600 -0.043 0.000 1.037 521 S CA 2.909 61.091 58.200 -0.030 0.000 1.060 521 S CB -1.997 61.192 63.200 -0.018 0.000 0.974 521 S HN 0.801 nan 8.310 nan 0.000 0.427 522 T N -1.723 112.804 114.554 -0.045 0.000 2.881 522 T HA 0.279 4.629 4.350 -0.000 0.000 0.270 522 T C 1.743 176.398 174.700 -0.075 0.000 1.068 522 T CA 1.775 63.847 62.100 -0.047 0.000 1.131 522 T CB -0.859 67.988 68.868 -0.035 0.000 0.871 522 T HN 1.537 nan 8.240 nan 0.000 0.479 523 G N 0.018 108.742 108.800 -0.127 0.000 2.255 523 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.196 523 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.196 523 G C 0.215 174.907 174.900 -0.346 0.000 0.998 523 G CA -0.020 44.952 45.100 -0.214 0.000 0.656 523 G HN 0.725 nan 8.290 nan 0.000 0.490 524 S N 1.117 116.699 115.700 -0.198 0.000 2.531 524 S HA 0.510 4.980 4.470 -0.000 0.000 0.279 524 S C 0.023 174.532 174.600 -0.151 0.000 1.305 524 S CA -0.158 57.975 58.200 -0.110 0.000 1.058 524 S CB 0.198 63.382 63.200 -0.027 0.000 0.899 524 S HN 0.284 nan 8.310 nan 0.000 0.493 525 F N 2.610 122.563 119.950 0.004 0.000 2.600 525 F HA 0.198 4.725 4.527 -0.000 0.000 0.345 525 F C 1.819 177.594 175.800 -0.042 0.000 1.271 525 F CA -0.567 57.451 58.000 0.030 0.000 1.138 525 F CB -0.544 38.500 39.000 0.073 0.000 1.449 525 F HN 0.664 nan 8.300 nan 0.000 0.645 526 T N -1.620 112.998 114.554 0.107 0.000 3.043 526 T HA 0.196 4.546 4.350 -0.000 0.000 0.272 526 T C 0.725 175.546 174.700 0.202 0.000 0.990 526 T CA -0.452 61.681 62.100 0.054 0.000 0.897 526 T CB 0.018 68.895 68.868 0.014 0.000 1.111 526 T HN 0.298 nan 8.240 nan 0.000 0.529 527 R N 2.368 123.007 120.500 0.231 0.000 2.325 527 R HA 0.356 4.696 4.340 -0.000 0.000 0.323 527 R C -0.036 176.410 176.300 0.242 0.000 1.177 527 R CA -0.356 55.854 56.100 0.184 0.000 1.018 527 R CB 0.625 30.968 30.300 0.071 0.000 1.070 527 R HN 0.295 nan 8.270 nan 0.000 0.495 528 R N 3.837 124.480 120.500 0.239 0.000 2.340 528 R HA 0.244 4.584 4.340 -0.000 0.000 0.300 528 R C -0.326 175.935 176.300 -0.066 0.000 1.069 528 R CA -0.256 55.862 56.100 0.030 0.000 0.984 528 R CB 0.573 30.938 30.300 0.107 0.000 1.003 528 R HN 0.434 nan 8.270 nan 0.000 0.459 529 L N 2.252 123.375 121.223 -0.167 0.000 2.387 529 L HA 0.314 4.654 4.340 -0.000 0.000 0.266 529 L C 0.482 177.291 176.870 -0.102 0.000 1.059 529 L CA -0.954 53.822 54.840 -0.107 0.000 0.801 529 L CB 1.221 43.211 42.059 -0.115 0.000 1.223 529 L HN 0.530 nan 8.230 nan 0.000 0.456 530 E N 3.262 123.436 120.200 -0.044 0.000 2.406 530 E HA 0.060 4.410 4.350 -0.000 0.000 0.258 530 E C -2.142 174.430 176.600 -0.047 0.000 1.043 530 E CA -1.250 55.128 56.400 -0.036 0.000 0.929 530 E CB 0.398 30.093 29.700 -0.007 0.000 0.969 530 E HN 0.218 nan 8.360 nan 0.000 0.462 531 P HA 0.010 nan 4.420 nan 0.000 0.271 531 P C -0.370 176.922 177.300 -0.014 0.000 1.216 531 P CA -0.112 62.947 63.100 -0.068 0.000 0.776 531 P CB 1.070 32.709 31.700 -0.100 0.000 0.881 532 V N 5.017 124.954 119.914 0.038 0.000 2.448 532 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 532 V C 0.054 176.217 176.094 0.115 0.000 1.025 532 V CA -0.824 61.517 62.300 0.069 0.000 0.859 532 V CB 1.599 33.468 31.823 0.077 0.000 0.988 532 V HN 0.440 nan 8.190 nan 0.000 0.431 533 V N 4.620 124.561 119.914 0.045 0.000 2.904 533 V HA 0.838 4.958 4.120 -0.000 0.000 0.305 533 V C 0.361 176.488 176.094 0.055 0.000 1.067 533 V CA 0.220 62.527 62.300 0.011 0.000 1.044 533 V CB 1.331 33.131 31.823 -0.040 0.000 1.050 533 V HN 1.119 nan 8.190 nan 0.000 0.475 534 S N 0.869 116.583 115.700 0.024 0.000 2.722 534 S HA 0.481 4.950 4.470 -0.000 0.000 0.292 534 S C -0.192 174.406 174.600 -0.002 0.000 1.135 534 S CA -0.750 57.480 58.200 0.051 0.000 1.003 534 S CB 1.286 64.532 63.200 0.076 0.000 1.067 534 S HN 0.831 nan 8.310 nan 0.000 0.546 535 D N 0.959 121.365 120.400 0.010 0.000 2.208 535 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 535 D C 0.290 176.562 176.300 -0.047 0.000 1.377 535 D CA 0.623 54.622 54.000 -0.001 0.000 0.913 535 D CB 0.006 40.819 40.800 0.021 0.000 1.260 535 D HN 0.875 nan 8.370 nan 0.000 0.517 536 A N 0.048 122.825 122.820 -0.073 0.000 2.312 536 A HA 0.603 4.923 4.320 -0.000 0.000 0.326 536 A C -0.212 177.210 177.584 -0.270 0.000 1.172 536 A CA -0.558 51.346 52.037 -0.222 0.000 0.821 536 A CB 0.529 19.322 19.000 -0.345 0.000 1.166 536 A HN 0.417 nan 8.150 nan 0.000 0.493 537 I N 1.872 122.281 120.570 -0.268 0.000 2.362 537 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 537 I C -1.364 174.693 176.117 -0.102 0.000 0.994 537 I CA -0.390 60.861 61.300 -0.080 0.000 1.158 537 I CB 1.255 39.280 38.000 0.042 0.000 1.315 537 I HN 0.601 nan 8.210 nan 0.000 0.451 538 Y N 3.473 123.864 120.300 0.152 0.000 2.353 538 Y HA 0.201 4.751 4.550 -0.000 0.000 0.340 538 Y C 0.455 176.336 175.900 -0.031 0.000 0.972 538 Y CA -0.851 57.276 58.100 0.045 0.000 1.157 538 Y CB 0.635 39.106 38.460 0.019 0.000 1.157 538 Y HN 0.505 nan 8.280 nan 0.000 0.495 539 D N 1.482 121.691 120.400 -0.318 0.000 2.648 539 D HA -0.105 4.535 4.640 -0.000 0.000 0.229 539 D C 0.955 177.175 176.300 -0.134 0.000 1.119 539 D CA 0.657 54.257 54.000 -0.666 0.000 0.850 539 D CB 0.994 41.098 40.800 -1.160 0.000 1.169 539 D HN 0.599 nan 8.370 nan 0.000 0.489 540 S N 3.008 118.699 115.700 -0.015 0.000 2.562 540 S HA -0.033 4.437 4.470 -0.000 0.000 0.221 540 S C 1.361 175.959 174.600 -0.004 0.000 0.975 540 S CA -0.001 58.214 58.200 0.026 0.000 0.918 540 S CB 0.075 63.313 63.200 0.064 0.000 0.772 540 S HN 0.527 nan 8.310 nan 0.000 0.531 541 K N 1.627 122.007 120.400 -0.033 0.000 2.520 541 K HA 0.413 4.733 4.320 -0.000 0.000 0.205 541 K C -0.077 176.516 176.600 -0.011 0.000 1.035 541 K CA -0.191 56.087 56.287 -0.015 0.000 1.188 541 K CB 0.028 32.524 32.500 -0.006 0.000 0.894 541 K HN 0.453 nan 8.250 nan 0.000 0.497 542 A N 1.233 124.040 122.820 -0.021 0.000 2.274 542 A HA 0.356 4.676 4.320 -0.000 0.000 0.309 542 A C -2.132 175.451 177.584 -0.002 0.000 1.226 542 A CA -1.535 50.497 52.037 -0.009 0.000 0.853 542 A CB 0.769 19.760 19.000 -0.015 0.000 1.146 542 A HN 0.041 nan 8.150 nan 0.000 0.518 543 P HA -0.118 nan 4.420 nan 0.000 0.220 543 P C 0.495 177.788 177.300 -0.012 0.000 1.148 543 P CA 1.121 64.218 63.100 -0.005 0.000 0.803 543 P CB 0.095 31.787 31.700 -0.014 0.000 0.782 544 N N -0.692 117.998 118.700 -0.017 0.000 2.346 544 N HA 0.275 5.015 4.740 -0.000 0.000 0.225 544 N C 0.440 175.916 175.510 -0.057 0.000 1.144 544 N CA 0.004 53.035 53.050 -0.033 0.000 0.837 544 N CB 0.065 38.537 38.487 -0.026 0.000 1.069 544 N HN 0.030 nan 8.380 nan 0.000 0.487 545 A N -0.671 122.124 122.820 -0.041 0.000 2.441 545 A HA 0.145 4.465 4.320 -0.000 0.000 0.209 545 A C 0.077 177.656 177.584 -0.008 0.000 1.645 545 A CA -0.435 51.571 52.037 -0.052 0.000 1.362 545 A CB -0.797 18.181 19.000 -0.037 0.000 1.035 545 A HN 0.255 nan 8.150 nan 0.000 0.487 546 S N 0.512 116.213 115.700 0.002 0.000 2.616 546 S HA 0.458 4.928 4.470 -0.000 0.000 0.277 546 S C 0.069 174.681 174.600 0.020 0.000 1.234 546 S CA -0.193 58.021 58.200 0.023 0.000 1.028 546 S CB 0.465 63.686 63.200 0.036 0.000 0.988 546 S HN 0.672 nan 8.310 nan 0.000 0.522 547 N N 1.950 120.669 118.700 0.032 0.000 2.381 547 N HA 0.017 4.757 4.740 -0.000 0.000 0.288 547 N C -0.472 175.049 175.510 0.018 0.000 1.346 547 N CA 0.029 53.095 53.050 0.026 0.000 0.970 547 N CB -0.744 37.764 38.487 0.035 0.000 1.351 547 N HN 0.636 nan 8.380 nan 0.000 0.488 548 L N 1.166 122.393 121.223 0.006 0.000 2.700 548 L HA -0.052 4.288 4.340 -0.000 0.000 0.272 548 L C 0.865 177.736 176.870 0.001 0.000 1.176 548 L CA 0.611 55.452 54.840 0.002 0.000 0.961 548 L CB -0.046 42.006 42.059 -0.011 0.000 1.249 548 L HN 0.667 nan 8.230 nan 0.000 0.487 549 K N 4.097 124.502 120.400 0.009 0.000 2.464 549 K HA 0.502 4.822 4.320 -0.000 0.000 0.253 549 K C -1.017 175.585 176.600 0.003 0.000 0.933 549 K CA -0.791 55.499 56.287 0.004 0.000 0.801 549 K CB 1.614 34.122 32.500 0.012 0.000 1.271 549 K HN 0.338 nan 8.250 nan 0.000 0.430 550 I N 4.914 125.480 120.570 -0.008 0.000 2.269 550 I HA 0.053 4.223 4.170 -0.000 0.000 0.293 550 I C 1.171 177.296 176.117 0.013 0.000 1.106 550 I CA -0.317 60.978 61.300 -0.007 0.000 1.248 550 I CB 1.174 39.160 38.000 -0.024 0.000 1.444 550 I HN 0.497 nan 8.210 nan 0.000 0.497 551 V N 5.182 125.110 119.914 0.023 0.000 2.295 551 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 551 V C 1.078 177.191 176.094 0.031 0.000 1.049 551 V CA 1.554 63.868 62.300 0.024 0.000 1.024 551 V CB -0.455 31.381 31.823 0.023 0.000 0.648 551 V HN 0.840 nan 8.190 nan 0.000 0.447 552 R N -1.382 119.146 120.500 0.046 0.000 2.664 552 R HA 0.567 4.907 4.340 -0.000 0.000 0.266 552 R C -1.806 174.543 176.300 0.081 0.000 1.046 552 R CA -0.509 55.624 56.100 0.054 0.000 0.885 552 R CB 1.434 31.763 30.300 0.048 0.000 1.254 552 R HN 0.173 nan 8.270 nan 0.000 0.465 553 M N 3.236 122.889 119.600 0.089 0.000 2.213 553 M HA 0.195 4.675 4.480 -0.000 0.000 0.286 553 M C -0.127 176.239 176.300 0.110 0.000 1.008 553 M CA -0.771 54.607 55.300 0.130 0.000 0.937 553 M CB 2.130 34.824 32.600 0.157 0.000 1.600 553 M HN 0.846 nan 8.290 nan 0.000 0.450 554 D N 1.461 121.935 120.400 0.124 0.000 2.271 554 D HA -0.163 4.477 4.640 -0.000 0.000 0.207 554 D C 0.351 176.684 176.300 0.056 0.000 0.983 554 D CA 1.397 55.441 54.000 0.073 0.000 0.878 554 D CB 0.249 41.083 40.800 0.056 0.000 0.920 554 D HN 0.359 nan 8.370 nan 0.000 0.479 555 R N -0.838 119.715 120.500 0.089 0.000 2.510 555 R HA 0.360 4.699 4.340 -0.000 0.000 0.287 555 R C -0.391 175.949 176.300 0.067 0.000 1.084 555 R CA -0.011 56.125 56.100 0.060 0.000 0.934 555 R CB 1.449 31.793 30.300 0.073 0.000 1.201 555 R HN -0.015 nan 8.270 nan 0.000 0.431 556 T N 0.440 114.948 114.554 -0.077 0.000 3.243 556 T HA 0.676 5.026 4.350 -0.000 0.000 0.264 556 T C 0.128 174.328 174.700 -0.834 0.000 1.000 556 T CA 0.155 62.108 62.100 -0.245 0.000 0.901 556 T CB 0.394 69.180 68.868 -0.136 0.000 1.083 556 T HN 0.454 nan 8.240 nan 0.000 0.559 557 A N -0.276 122.064 122.820 -0.801 0.000 2.566 557 A HA 0.986 5.306 4.320 -0.000 0.000 0.292 557 A C -0.221 177.065 177.584 -0.496 0.000 1.112 557 A CA -0.631 50.888 52.037 -0.863 0.000 0.707 557 A CB 1.561 20.457 19.000 -0.173 0.000 1.302 557 A HN 0.863 nan 8.150 nan 0.000 0.409 558 G N -1.073 107.458 108.800 -0.449 0.000 2.702 558 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 558 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 558 G C -0.874 173.573 174.900 -0.755 0.000 1.463 558 G CA -0.016 44.930 45.100 -0.256 0.000 0.890 558 G HN 1.515 nan 8.290 nan 0.000 0.534 559 C N 1.938 120.859 119.300 -0.632 0.000 2.652 559 C HA 0.373 4.832 4.460 -0.000 0.000 0.412 559 C C 2.382 177.363 174.990 -0.015 0.000 1.294 559 C CA 0.152 58.889 59.018 -0.470 0.000 2.127 559 C CB 0.103 27.805 27.740 -0.064 0.000 2.691 559 C HN 1.242 nan 8.230 nan 0.000 0.615 560 V N 3.475 123.382 119.914 -0.011 0.000 2.982 560 V HA -0.099 4.020 4.120 -0.000 0.000 0.265 560 V C 1.846 177.913 176.094 -0.045 0.000 1.122 560 V CA 2.427 64.692 62.300 -0.058 0.000 1.143 560 V CB -1.930 29.857 31.823 -0.059 0.000 0.726 560 V HN 1.037 nan 8.190 nan 0.000 0.507 561 T N -2.629 111.927 114.554 0.004 0.000 3.043 561 T HA 0.388 4.738 4.350 -0.000 0.000 0.263 561 T C 1.406 176.123 174.700 0.027 0.000 1.094 561 T CA 0.808 62.913 62.100 0.008 0.000 1.127 561 T CB -0.492 68.389 68.868 0.021 0.000 0.905 561 T HN 1.671 nan 8.240 nan 0.000 0.490 562 G N 0.690 109.527 108.800 0.062 0.000 2.692 562 G HA2 0.208 4.168 3.960 -0.000 0.000 0.248 562 G HA3 0.208 4.168 3.960 -0.000 0.000 0.248 562 G C 0.864 175.785 174.900 0.035 0.000 1.340 562 G CA 0.285 45.427 45.100 0.070 0.000 0.896 562 G HN 1.665 nan 8.290 nan 0.000 0.570 563 G N -1.802 107.011 108.800 0.021 0.000 2.253 563 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 563 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 563 G C 0.383 175.282 174.900 -0.001 0.000 0.998 563 G CA 1.388 46.499 45.100 0.019 0.000 0.621 563 G HN 1.427 nan 8.290 nan 0.000 0.524 564 E N 1.168 121.362 120.200 -0.010 0.000 2.442 564 E HA 0.311 4.661 4.350 -0.000 0.000 0.262 564 E C 0.323 176.876 176.600 -0.078 0.000 1.004 564 E CA 0.203 56.593 56.400 -0.016 0.000 0.928 564 E CB 0.693 30.400 29.700 0.011 0.000 0.937 564 E HN 0.519 nan 8.360 nan 0.000 0.446 565 E N 2.497 122.666 120.200 -0.053 0.000 2.259 565 E HA 0.236 4.586 4.350 -0.000 0.000 0.281 565 E C -1.116 175.428 176.600 -0.094 0.000 1.027 565 E CA -0.590 55.761 56.400 -0.083 0.000 0.838 565 E CB 0.565 30.282 29.700 0.029 0.000 1.066 565 E HN 0.226 nan 8.360 nan 0.000 0.401 566 I N 4.383 124.773 120.570 -0.300 0.000 2.509 566 I HA 0.233 4.403 4.170 -0.000 0.000 0.293 566 I C -1.135 175.009 176.117 0.044 0.000 1.020 566 I CA -0.575 60.616 61.300 -0.182 0.000 1.088 566 I CB 1.172 38.902 38.000 -0.449 0.000 1.267 566 I HN 0.472 nan 8.210 nan 0.000 0.430 567 Y N 5.880 126.180 120.300 -0.000 0.000 2.323 567 Y HA 0.714 5.264 4.550 -0.000 0.000 0.331 567 Y C -0.238 175.736 175.900 0.123 0.000 1.092 567 Y CA -0.758 57.378 58.100 0.060 0.000 1.150 567 Y CB 1.588 40.064 38.460 0.026 0.000 1.200 567 Y HN 0.422 nan 8.280 nan 0.000 0.472 568 L N 5.230 126.577 121.223 0.207 0.000 2.516 568 L HA 0.571 4.911 4.340 -0.000 0.000 0.267 568 L C -1.931 175.002 176.870 0.104 0.000 0.957 568 L CA -0.538 54.402 54.840 0.167 0.000 0.860 568 L CB 1.106 43.272 42.059 0.179 0.000 1.265 568 L HN 0.550 nan 8.230 nan 0.000 0.403 569 L N 4.627 125.914 121.223 0.106 0.000 2.379 569 L HA 0.751 5.091 4.340 -0.000 0.000 0.269 569 L C -0.030 176.890 176.870 0.083 0.000 1.084 569 L CA -0.520 54.383 54.840 0.105 0.000 0.802 569 L CB 1.533 43.651 42.059 0.099 0.000 1.175 569 L HN 0.851 nan 8.230 nan 0.000 0.448 570 C N -1.494 117.874 119.300 0.114 0.000 3.336 570 C HA 0.602 5.062 4.460 -0.000 0.000 0.339 570 C C -0.967 174.123 174.990 0.167 0.000 1.468 570 C CA -1.166 57.911 59.018 0.099 0.000 1.287 570 C CB 1.285 29.063 27.740 0.063 0.000 1.682 570 C HN 0.770 nan 8.230 nan 0.000 0.451 571 D N 0.920 121.401 120.400 0.136 0.000 2.253 571 D HA 0.413 5.053 4.640 -0.000 0.000 0.249 571 D C -0.202 176.261 176.300 0.271 0.000 1.049 571 D CA -0.105 54.002 54.000 0.178 0.000 0.929 571 D CB 0.606 41.460 40.800 0.090 0.000 1.176 571 D HN 0.605 nan 8.370 nan 0.000 0.437 572 K N 0.975 121.647 120.400 0.454 0.000 2.558 572 K HA -0.041 4.279 4.320 -0.000 0.000 0.269 572 K C -0.814 175.817 176.600 0.053 0.000 0.999 572 K CA 0.521 56.955 56.287 0.244 0.000 1.103 572 K CB -0.342 32.292 32.500 0.223 0.000 0.800 572 K HN 0.424 nan 8.250 nan 0.000 0.475 573 V N 0.263 120.139 119.914 -0.064 0.000 3.204 573 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 573 V C -1.143 174.905 176.094 -0.076 0.000 1.328 573 V CA -1.189 61.086 62.300 -0.041 0.000 1.035 573 V CB 1.980 33.795 31.823 -0.012 0.000 1.095 573 V HN 0.590 nan 8.190 nan 0.000 0.442 574 Q N 1.706 121.482 119.800 -0.040 0.000 2.256 574 Q HA 0.450 4.790 4.340 -0.000 0.000 0.254 574 Q C 1.215 177.209 176.000 -0.010 0.000 0.916 574 Q CA 0.149 55.928 55.803 -0.040 0.000 0.932 574 Q CB 1.955 30.675 28.738 -0.030 0.000 1.207 574 Q HN 0.908 nan 8.270 nan 0.000 0.426 575 K N 2.216 122.607 120.400 -0.015 0.000 2.032 575 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 575 K C 0.123 176.735 176.600 0.020 0.000 1.048 575 K CA 1.852 58.156 56.287 0.027 0.000 0.927 575 K CB 0.068 32.575 32.500 0.012 0.000 0.712 575 K HN 0.502 nan 8.250 nan 0.000 0.441 576 D N 0.755 121.147 120.400 -0.013 0.000 2.347 576 D HA -0.066 4.574 4.640 -0.000 0.000 0.213 576 D C 0.047 176.329 176.300 -0.031 0.000 0.985 576 D CA 0.854 54.834 54.000 -0.034 0.000 0.879 576 D CB 0.092 40.869 40.800 -0.039 0.000 0.919 576 D HN 0.316 nan 8.370 nan 0.000 0.526 577 D N 0.740 121.133 120.400 -0.012 0.000 3.123 577 D HA 0.278 4.918 4.640 -0.000 0.000 0.305 577 D C -0.576 175.734 176.300 0.016 0.000 1.373 577 D CA -0.242 53.753 54.000 -0.009 0.000 0.889 577 D CB -0.115 40.676 40.800 -0.016 0.000 1.070 577 D HN 0.040 nan 8.370 nan 0.000 0.494 578 I N -0.216 120.383 120.570 0.049 0.000 2.984 578 I HA 0.364 4.534 4.170 -0.000 0.000 0.303 578 I C -1.945 174.289 176.117 0.195 0.000 1.381 578 I CA -0.467 60.896 61.300 0.104 0.000 0.988 578 I CB 1.789 39.857 38.000 0.114 0.000 1.307 578 I HN -0.029 nan 8.210 nan 0.000 0.460 579 Q N 5.275 125.203 119.800 0.214 0.000 2.391 579 Q HA 0.501 4.841 4.340 -0.000 0.000 0.279 579 Q C -1.698 174.432 176.000 0.215 0.000 1.028 579 Q CA -0.774 55.225 55.803 0.327 0.000 0.836 579 Q CB 3.085 32.010 28.738 0.312 0.000 1.414 579 Q HN 0.442 nan 8.270 nan 0.000 0.397 580 I N 1.753 122.441 120.570 0.196 0.000 2.321 580 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 580 I C -0.377 175.713 176.117 -0.045 0.000 0.998 580 I CA -0.071 61.141 61.300 -0.146 0.000 1.227 580 I CB 1.190 38.844 38.000 -0.577 0.000 1.368 580 I HN 0.403 nan 8.210 nan 0.000 0.466 581 R N 6.599 126.966 120.500 -0.222 0.000 2.310 581 R HA 0.503 4.843 4.340 -0.000 0.000 0.324 581 R C -1.427 174.656 176.300 -0.362 0.000 0.955 581 R CA -0.453 55.369 56.100 -0.463 0.000 0.830 581 R CB 0.616 30.722 30.300 -0.325 0.000 1.154 581 R HN 0.280 nan 8.270 nan 0.000 0.458 582 F N 4.668 124.366 119.950 -0.420 0.000 2.378 582 F HA 0.448 4.975 4.527 -0.000 0.000 0.325 582 F C -0.018 175.682 175.800 -0.166 0.000 1.097 582 F CA 0.115 57.991 58.000 -0.207 0.000 1.079 582 F CB 1.035 40.029 39.000 -0.010 0.000 1.240 582 F HN 0.525 nan 8.300 nan 0.000 0.519 583 Y N -0.891 119.557 120.300 0.248 0.000 2.810 583 Y HA 0.544 5.094 4.550 -0.000 0.000 0.355 583 Y C -1.786 174.390 175.900 0.461 0.000 1.211 583 Y CA -1.944 56.290 58.100 0.223 0.000 1.112 583 Y CB 1.035 39.514 38.460 0.031 0.000 1.383 583 Y HN 0.648 nan 8.280 nan 0.000 0.458 584 E N 1.303 121.995 120.200 0.819 0.000 2.381 584 E HA 0.339 4.689 4.350 -0.000 0.000 0.286 584 E C -1.747 175.155 176.600 0.504 0.000 0.960 584 E CA -0.847 55.925 56.400 0.619 0.000 0.793 584 E CB 2.083 32.060 29.700 0.462 0.000 1.225 584 E HN 0.739 nan 8.360 nan 0.000 0.420 585 E N 2.576 123.033 120.200 0.429 0.000 2.465 585 E HA 0.029 4.379 4.350 -0.000 0.000 0.260 585 E C -0.630 176.105 176.600 0.226 0.000 0.980 585 E CA 0.507 57.079 56.400 0.286 0.000 0.927 585 E CB 0.808 30.663 29.700 0.258 0.000 0.934 585 E HN 0.473 nan 8.360 nan 0.000 0.459 586 E N 2.467 122.776 120.200 0.182 0.000 2.504 586 E HA 0.170 4.520 4.350 -0.000 0.000 0.253 586 E C 0.311 176.977 176.600 0.109 0.000 1.151 586 E CA -0.392 56.098 56.400 0.150 0.000 0.972 586 E CB 0.794 30.579 29.700 0.142 0.000 1.247 586 E HN 0.618 nan 8.360 nan 0.000 0.519 587 E N 0.111 120.363 120.200 0.087 0.000 2.028 587 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 587 E C 1.097 177.732 176.600 0.058 0.000 0.984 587 E CA 1.607 58.047 56.400 0.066 0.000 0.800 587 E CB -0.183 29.549 29.700 0.053 0.000 0.758 587 E HN 0.504 nan 8.360 nan 0.000 0.448 588 N N -0.749 117.984 118.700 0.056 0.000 2.571 588 N HA 0.039 4.779 4.740 -0.000 0.000 0.189 588 N C 1.170 176.708 175.510 0.047 0.000 1.154 588 N CA 1.113 54.191 53.050 0.047 0.000 0.907 588 N CB 0.253 38.765 38.487 0.043 0.000 0.977 588 N HN 0.282 nan 8.380 nan 0.000 0.449 589 G N -2.109 106.726 108.800 0.058 0.000 2.254 589 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.225 589 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.225 589 G C 0.517 175.450 174.900 0.056 0.000 1.003 589 G CA 0.004 45.136 45.100 0.054 0.000 0.622 589 G HN 0.791 nan 8.290 nan 0.000 0.507 590 G N -0.901 107.934 108.800 0.060 0.000 2.525 590 G HA2 0.587 4.547 3.960 -0.000 0.000 0.276 590 G HA3 0.587 4.547 3.960 -0.000 0.000 0.276 590 G C -0.349 174.604 174.900 0.088 0.000 1.388 590 G CA 0.478 45.614 45.100 0.059 0.000 1.050 590 G HN 1.338 nan 8.290 nan 0.000 0.520 591 V N -0.861 119.105 119.914 0.088 0.000 2.888 591 V HA 0.553 4.673 4.120 -0.000 0.000 0.309 591 V C -1.776 174.414 176.094 0.161 0.000 1.114 591 V CA -0.996 61.387 62.300 0.138 0.000 0.940 591 V CB 2.013 33.873 31.823 0.062 0.000 1.021 591 V HN 0.807 nan 8.190 nan 0.000 0.426 592 W N 6.472 127.852 121.300 0.134 0.000 2.358 592 W HA 0.586 5.245 4.660 -0.000 0.000 0.307 592 W C -0.135 176.493 176.519 0.182 0.000 1.203 592 W CA -0.041 57.372 57.345 0.114 0.000 1.279 592 W CB 0.713 30.222 29.460 0.081 0.000 1.264 592 W HN 0.727 nan 8.180 nan 0.000 0.474 593 E N 4.534 124.193 120.200 -0.902 0.000 2.227 593 E HA 0.734 5.084 4.350 -0.000 0.000 0.268 593 E C -0.618 175.193 176.600 -1.315 0.000 0.907 593 E CA -0.952 54.952 56.400 -0.826 0.000 0.786 593 E CB 1.598 31.109 29.700 -0.314 0.000 1.191 593 E HN 0.669 nan 8.360 nan 0.000 0.411 594 G N 2.147 110.306 108.800 -1.068 0.000 2.718 594 G HA2 0.575 4.534 3.960 -0.000 0.000 0.295 594 G HA3 0.575 4.534 3.960 -0.000 0.000 0.295 594 G C -1.735 172.932 174.900 -0.387 0.000 1.421 594 G CA -0.618 44.144 45.100 -0.562 0.000 0.902 594 G HN 0.355 nan 8.290 nan 0.000 0.501 595 F N -0.222 119.788 119.950 0.100 0.000 2.598 595 F HA 0.730 5.257 4.527 -0.000 0.000 0.327 595 F C 0.880 176.850 175.800 0.284 0.000 1.057 595 F CA -0.685 57.447 58.000 0.221 0.000 0.957 595 F CB 2.323 41.403 39.000 0.132 0.000 1.278 595 F HN 0.646 nan 8.300 nan 0.000 0.484 596 G N 0.307 109.458 108.800 0.585 0.000 2.338 596 G HA2 0.377 4.336 3.960 -0.000 0.000 0.298 596 G HA3 0.377 4.336 3.960 -0.000 0.000 0.298 596 G C -1.468 173.826 174.900 0.656 0.000 1.140 596 G CA -0.316 45.191 45.100 0.679 0.000 0.860 596 G HN 0.557 nan 8.290 nan 0.000 0.470 597 D N 1.209 121.921 120.400 0.520 0.000 2.308 597 D HA 0.568 5.208 4.640 -0.000 0.000 0.251 597 D C -0.239 176.378 176.300 0.528 0.000 1.127 597 D CA -0.031 54.198 54.000 0.382 0.000 0.876 597 D CB 0.285 41.218 40.800 0.222 0.000 1.176 597 D HN 0.361 nan 8.370 nan 0.000 0.446 598 F N 0.592 120.627 119.950 0.142 0.000 2.843 598 F HA 0.377 4.904 4.527 -0.000 0.000 0.323 598 F C -1.599 174.241 175.800 0.067 0.000 1.142 598 F CA -1.090 56.980 58.000 0.116 0.000 0.925 598 F CB 0.453 39.552 39.000 0.164 0.000 1.277 598 F HN 0.211 nan 8.300 nan 0.000 0.446 599 S N 1.282 116.972 115.700 -0.017 0.000 2.607 599 S HA 0.665 5.135 4.470 -0.000 0.000 0.303 599 S C -2.319 172.261 174.600 -0.033 0.000 1.086 599 S CA -1.735 56.371 58.200 -0.156 0.000 0.995 599 S CB 1.920 65.091 63.200 -0.048 0.000 1.084 599 S HN 0.517 nan 8.310 nan 0.000 0.507 600 P HA -0.133 nan 4.420 nan 0.000 0.219 600 P C 1.300 178.639 177.300 0.065 0.000 1.145 600 P CA 1.870 64.976 63.100 0.010 0.000 0.813 600 P CB -0.200 31.478 31.700 -0.036 0.000 0.771 601 T N -5.196 109.394 114.554 0.061 0.000 2.985 601 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 601 T C 1.147 175.914 174.700 0.111 0.000 1.076 601 T CA 0.908 63.050 62.100 0.069 0.000 1.135 601 T CB -0.862 68.037 68.868 0.051 0.000 0.890 601 T HN 0.039 nan 8.240 nan 0.000 0.480 602 D N 1.147 121.645 120.400 0.164 0.000 2.378 602 D HA 0.092 4.732 4.640 -0.000 0.000 0.227 602 D C 0.064 176.462 176.300 0.164 0.000 1.012 602 D CA 0.270 54.378 54.000 0.180 0.000 0.905 602 D CB -0.062 40.916 40.800 0.297 0.000 0.895 602 D HN 0.295 nan 8.370 nan 0.000 0.532 603 V N 1.640 121.662 119.914 0.180 0.000 2.258 603 V HA 0.039 4.159 4.120 -0.000 0.000 0.258 603 V C -0.198 175.954 176.094 0.097 0.000 1.121 603 V CA -0.678 61.699 62.300 0.127 0.000 0.942 603 V CB -0.084 31.822 31.823 0.138 0.000 1.170 603 V HN 0.166 nan 8.190 nan 0.000 0.487 604 H N 6.779 125.847 119.070 -0.003 0.000 3.226 604 H HA 0.111 4.667 4.556 -0.000 0.000 0.260 604 H C 1.123 176.444 175.328 -0.012 0.000 0.967 604 H CA 0.320 56.370 56.048 0.004 0.000 1.435 604 H CB -0.068 29.705 29.762 0.019 0.000 1.533 604 H HN 0.505 nan 8.280 nan 0.000 0.525 605 R N 3.992 124.312 120.500 -0.299 0.000 3.502 605 R HA -0.333 4.007 4.340 -0.000 0.000 0.266 605 R C 0.565 176.623 176.300 -0.403 0.000 1.077 605 R CA 1.140 57.058 56.100 -0.304 0.000 0.718 605 R CB -2.101 28.018 30.300 -0.302 0.000 1.120 605 R HN 0.982 nan 8.270 nan 0.000 0.457 606 Q N -3.731 115.861 119.800 -0.346 0.000 2.306 606 Q HA -0.259 4.081 4.340 -0.000 0.000 0.149 606 Q C 0.612 176.309 176.000 -0.506 0.000 0.719 606 Q CA 2.317 57.822 55.803 -0.497 0.000 1.328 606 Q CB -1.657 26.596 28.738 -0.808 0.000 1.281 606 Q HN 0.444 nan 8.270 nan 0.000 0.978 607 F N -0.944 119.012 119.950 0.010 0.000 2.749 607 F HA 0.600 5.127 4.527 -0.000 0.000 0.300 607 F C 0.868 176.694 175.800 0.044 0.000 1.103 607 F CA 0.457 58.472 58.000 0.025 0.000 1.342 607 F CB 0.659 39.675 39.000 0.027 0.000 1.098 607 F HN 0.144 nan 8.300 nan 0.000 0.586 608 A N 0.130 123.061 122.820 0.185 0.000 2.572 608 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 608 A C -1.198 176.408 177.584 0.037 0.000 1.072 608 A CA -0.456 51.658 52.037 0.128 0.000 0.691 608 A CB 1.256 20.358 19.000 0.171 0.000 1.291 608 A HN 0.062 nan 8.150 nan 0.000 0.404 609 I N 1.841 122.381 120.570 -0.050 0.000 2.468 609 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 609 I C -0.856 175.181 176.117 -0.135 0.000 1.039 609 I CA -0.881 60.328 61.300 -0.153 0.000 1.074 609 I CB 2.083 39.852 38.000 -0.385 0.000 1.228 609 I HN 0.335 nan 8.210 nan 0.000 0.436 610 V N 7.065 126.868 119.914 -0.186 0.000 2.385 610 V HA 0.400 4.520 4.120 -0.000 0.000 0.269 610 V C -0.223 175.882 176.094 0.019 0.000 1.043 610 V CA -0.321 61.817 62.300 -0.270 0.000 0.906 610 V CB 0.136 31.687 31.823 -0.453 0.000 0.995 610 V HN 0.568 nan 8.190 nan 0.000 0.467 611 F N 2.672 122.544 119.950 -0.131 0.000 2.675 611 F HA 0.862 5.389 4.527 -0.000 0.000 0.324 611 F C -0.679 175.164 175.800 0.073 0.000 1.106 611 F CA -1.970 56.028 58.000 -0.003 0.000 0.970 611 F CB 1.799 40.743 39.000 -0.094 0.000 1.385 611 F HN 0.172 nan 8.300 nan 0.000 0.489 612 K N 0.852 121.271 120.400 0.030 0.000 2.221 612 K HA 0.473 4.792 4.320 -0.000 0.000 0.258 612 K C -0.739 175.864 176.600 0.005 0.000 0.944 612 K CA -0.908 55.331 56.287 -0.079 0.000 0.823 612 K CB 1.962 34.491 32.500 0.047 0.000 1.113 612 K HN 0.746 nan 8.250 nan 0.000 0.431 613 T N 5.049 119.516 114.554 -0.145 0.000 2.940 613 T HA 0.092 4.442 4.350 -0.000 0.000 0.309 613 T C -2.125 172.526 174.700 -0.081 0.000 1.056 613 T CA -0.796 61.198 62.100 -0.176 0.000 1.137 613 T CB 0.377 69.110 68.868 -0.225 0.000 0.976 613 T HN 0.403 nan 8.240 nan 0.000 0.547 614 P HA 0.337 nan 4.420 nan 0.000 0.279 614 P C -0.817 176.539 177.300 0.094 0.000 1.252 614 P CA -0.820 62.300 63.100 0.033 0.000 0.811 614 P CB 0.813 32.550 31.700 0.061 0.000 1.035 615 K N 1.252 121.716 120.400 0.106 0.000 2.368 615 K HA 0.145 4.465 4.320 -0.000 0.000 0.282 615 K C 0.128 176.706 176.600 -0.037 0.000 1.035 615 K CA -0.017 56.291 56.287 0.035 0.000 0.973 615 K CB -0.653 31.859 32.500 0.021 0.000 0.957 615 K HN 0.360 nan 8.250 nan 0.000 0.474 616 Y N 2.785 122.757 120.300 -0.548 0.000 2.426 616 Y HA -0.071 4.479 4.550 -0.000 0.000 0.344 616 Y C 1.532 176.957 175.900 -0.791 0.000 1.256 616 Y CA -0.369 57.064 58.100 -1.111 0.000 1.451 616 Y CB 0.813 38.332 38.460 -1.569 0.000 1.342 616 Y HN 0.745 nan 8.280 nan 0.000 0.600 617 K N 0.901 119.909 120.400 -2.320 0.000 2.211 617 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 617 K C -0.400 175.646 176.600 -0.924 0.000 1.047 617 K CA 2.007 57.401 56.287 -1.490 0.000 0.935 617 K CB -0.023 31.448 32.500 -1.715 0.000 0.728 617 K HN 0.552 nan 8.250 nan 0.000 0.452 618 D N 0.881 120.673 120.400 -1.013 0.000 2.346 618 D HA 0.023 4.663 4.640 -0.000 0.000 0.255 618 D C 0.606 176.797 176.300 -0.183 0.000 1.276 618 D CA -0.662 53.092 54.000 -0.410 0.000 0.941 618 D CB 1.833 42.464 40.800 -0.282 0.000 1.199 618 D HN -0.007 nan 8.370 nan 0.000 0.537 619 V N 1.877 121.702 119.914 -0.149 0.000 3.330 619 V HA -0.022 4.098 4.120 -0.000 0.000 0.273 619 V C 0.673 176.748 176.094 -0.031 0.000 1.179 619 V CA 1.457 63.715 62.300 -0.071 0.000 1.174 619 V CB -1.372 30.415 31.823 -0.060 0.000 0.794 619 V HN 0.562 nan 8.190 nan 0.000 0.527 620 N N 0.752 119.431 118.700 -0.034 0.000 2.416 620 N HA 0.230 4.970 4.740 -0.000 0.000 0.267 620 N C 0.201 175.709 175.510 -0.002 0.000 1.294 620 N CA -0.498 52.544 53.050 -0.013 0.000 0.891 620 N CB 0.202 38.678 38.487 -0.019 0.000 1.238 620 N HN 0.538 nan 8.380 nan 0.000 0.508 621 I N -1.123 119.454 120.570 0.011 0.000 3.269 621 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 621 I C 0.734 176.863 176.117 0.020 0.000 1.152 621 I CA -0.062 61.250 61.300 0.020 0.000 1.263 621 I CB -0.006 38.020 38.000 0.042 0.000 1.439 621 I HN 0.206 nan 8.210 nan 0.000 0.637 622 T N -0.916 113.649 114.554 0.018 0.000 2.969 622 T HA 0.302 4.652 4.350 -0.000 0.000 0.250 622 T C 0.647 175.360 174.700 0.022 0.000 1.021 622 T CA -0.135 61.976 62.100 0.018 0.000 1.003 622 T CB 0.153 69.028 68.868 0.012 0.000 1.040 622 T HN 0.533 nan 8.240 nan 0.000 0.492 623 K N 2.837 123.248 120.400 0.019 0.000 2.270 623 K HA 0.493 4.813 4.320 -0.000 0.000 0.255 623 K C -2.882 173.728 176.600 0.016 0.000 0.936 623 K CA -2.767 53.530 56.287 0.017 0.000 0.809 623 K CB 1.662 34.167 32.500 0.009 0.000 1.131 623 K HN 0.109 nan 8.250 nan 0.000 0.427 624 P HA 0.073 nan 4.420 nan 0.000 0.268 624 P C -0.992 176.291 177.300 -0.029 0.000 1.208 624 P CA -0.193 62.922 63.100 0.025 0.000 0.777 624 P CB 0.696 32.437 31.700 0.068 0.000 0.875 625 A N 1.971 124.739 122.820 -0.086 0.000 2.386 625 A HA 0.570 4.890 4.320 -0.000 0.000 0.311 625 A C -0.298 177.216 177.584 -0.117 0.000 1.068 625 A CA -0.566 51.399 52.037 -0.121 0.000 0.743 625 A CB 1.227 20.103 19.000 -0.207 0.000 1.258 625 A HN 0.417 nan 8.150 nan 0.000 0.429 626 S N 0.325 115.961 115.700 -0.106 0.000 2.462 626 S HA 0.620 5.090 4.470 -0.000 0.000 0.294 626 S C 0.470 174.952 174.600 -0.196 0.000 1.144 626 S CA -0.148 57.971 58.200 -0.135 0.000 1.088 626 S CB 1.065 64.170 63.200 -0.158 0.000 1.009 626 S HN 1.424 nan 8.310 nan 0.000 0.484 627 V N 0.791 120.601 119.914 -0.173 0.000 3.998 627 V HA 0.829 4.949 4.120 -0.000 0.000 0.297 627 V C -1.380 174.377 176.094 -0.563 0.000 1.378 627 V CA -0.753 61.413 62.300 -0.223 0.000 0.949 627 V CB 0.550 32.509 31.823 0.228 0.000 1.258 627 V HN 0.594 nan 8.190 nan 0.000 0.471 628 F N -0.842 118.999 119.950 -0.182 0.000 2.613 628 F HA 0.870 5.397 4.527 -0.000 0.000 0.314 628 F C -0.339 175.107 175.800 -0.590 0.000 1.075 628 F CA -0.780 56.940 58.000 -0.467 0.000 0.945 628 F CB 2.114 40.571 39.000 -0.905 0.000 1.310 628 F HN 0.499 nan 8.300 nan 0.000 0.467 629 V N 2.959 122.700 119.914 -0.288 0.000 2.808 629 V HA 0.761 4.881 4.120 -0.000 0.000 0.308 629 V C -1.794 174.095 176.094 -0.342 0.000 1.099 629 V CA -0.149 61.804 62.300 -0.578 0.000 0.920 629 V CB 1.925 33.208 31.823 -0.900 0.000 1.014 629 V HN 0.903 nan 8.190 nan 0.000 0.425 630 Q N 5.408 125.018 119.800 -0.316 0.000 2.522 630 Q HA 0.642 4.981 4.340 -0.000 0.000 0.285 630 Q C -1.705 174.194 176.000 -0.169 0.000 0.982 630 Q CA -1.043 54.659 55.803 -0.169 0.000 0.805 630 Q CB 2.280 30.992 28.738 -0.044 0.000 1.457 630 Q HN 0.653 nan 8.270 nan 0.000 0.394 631 L N 0.619 121.771 121.223 -0.119 0.000 2.490 631 L HA 0.650 4.990 4.340 -0.000 0.000 0.245 631 L C 0.115 176.972 176.870 -0.023 0.000 1.185 631 L CA -0.887 53.901 54.840 -0.087 0.000 0.813 631 L CB 0.541 42.556 42.059 -0.073 0.000 1.233 631 L HN 0.778 nan 8.230 nan 0.000 0.489 632 R N 0.300 120.811 120.500 0.017 0.000 3.262 632 R HA 0.192 4.531 4.340 -0.000 0.000 0.270 632 R C -1.281 175.042 176.300 0.039 0.000 1.147 632 R CA -0.643 55.477 56.100 0.033 0.000 1.189 632 R CB 0.998 31.337 30.300 0.065 0.000 1.271 632 R HN 0.614 nan 8.270 nan 0.000 0.447 633 R N 2.904 123.410 120.500 0.009 0.000 2.679 633 R HA 0.048 4.388 4.340 -0.000 0.000 0.268 633 R C 0.637 176.938 176.300 0.002 0.000 1.044 633 R CA 0.227 56.328 56.100 0.001 0.000 1.105 633 R CB 0.827 31.113 30.300 -0.024 0.000 0.989 633 R HN 0.571 nan 8.270 nan 0.000 0.447 634 K N 0.839 121.236 120.400 -0.005 0.000 2.044 634 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 634 K C 2.248 178.834 176.600 -0.023 0.000 1.045 634 K CA 1.354 57.631 56.287 -0.015 0.000 0.951 634 K CB -0.126 32.355 32.500 -0.031 0.000 0.738 634 K HN 0.656 nan 8.250 nan 0.000 0.443 635 S N 2.210 117.895 115.700 -0.025 0.000 2.393 635 S HA -0.247 4.223 4.470 -0.000 0.000 0.234 635 S C 1.474 176.056 174.600 -0.031 0.000 1.064 635 S CA 2.137 60.321 58.200 -0.027 0.000 1.088 635 S CB -0.489 62.695 63.200 -0.027 0.000 0.939 635 S HN 0.506 nan 8.310 nan 0.000 0.448 636 D N 0.163 120.538 120.400 -0.041 0.000 2.525 636 D HA 0.163 4.803 4.640 -0.000 0.000 0.231 636 D C 0.780 177.051 176.300 -0.048 0.000 1.216 636 D CA 0.048 54.016 54.000 -0.053 0.000 0.813 636 D CB -0.619 40.125 40.800 -0.092 0.000 1.108 636 D HN 0.488 nan 8.370 nan 0.000 0.524 637 L N 0.082 121.285 121.223 -0.033 0.000 4.040 637 L HA -0.184 4.156 4.340 -0.000 0.000 0.410 637 L C -0.653 176.199 176.870 -0.031 0.000 1.187 637 L CA 0.683 55.510 54.840 -0.022 0.000 0.956 637 L CB -1.389 40.659 42.059 -0.018 0.000 2.022 637 L HN 0.066 nan 8.230 nan 0.000 0.897 638 E N 1.119 121.291 120.200 -0.047 0.000 2.313 638 E HA 0.501 4.851 4.350 -0.000 0.000 0.276 638 E C 0.674 177.254 176.600 -0.034 0.000 1.031 638 E CA 0.307 56.675 56.400 -0.053 0.000 0.857 638 E CB 1.268 30.918 29.700 -0.085 0.000 1.040 638 E HN 0.294 nan 8.360 nan 0.000 0.408 639 T N -1.426 113.111 114.554 -0.029 0.000 2.942 639 T HA 0.579 4.929 4.350 -0.000 0.000 0.289 639 T C 0.459 175.146 174.700 -0.022 0.000 1.044 639 T CA -0.832 61.256 62.100 -0.020 0.000 1.023 639 T CB 1.413 70.275 68.868 -0.010 0.000 1.123 639 T HN 0.314 nan 8.240 nan 0.000 0.512 640 S N 0.702 116.388 115.700 -0.023 0.000 2.641 640 S HA 0.325 4.795 4.470 -0.000 0.000 0.261 640 S C 0.127 174.710 174.600 -0.028 0.000 1.257 640 S CA -0.821 57.364 58.200 -0.025 0.000 0.983 640 S CB 0.129 63.309 63.200 -0.033 0.000 0.990 640 S HN 0.982 nan 8.310 nan 0.000 0.572 641 E N 0.168 120.350 120.200 -0.030 0.000 2.316 641 E HA 0.298 4.647 4.350 -0.000 0.000 0.275 641 E C -2.790 173.772 176.600 -0.065 0.000 1.029 641 E CA -2.335 54.039 56.400 -0.044 0.000 0.871 641 E CB -0.802 28.878 29.700 -0.033 0.000 1.022 641 E HN 0.324 nan 8.360 nan 0.000 0.418 642 P HA -0.068 nan 4.420 nan 0.000 0.255 642 P C -0.557 176.687 177.300 -0.095 0.000 1.161 642 P CA 0.767 63.741 63.100 -0.210 0.000 0.768 642 P CB 0.183 31.549 31.700 -0.557 0.000 0.746 643 K N 5.511 125.921 120.400 0.016 0.000 2.292 643 K HA 0.459 4.779 4.320 -0.000 0.000 0.257 643 K C -2.677 174.057 176.600 0.224 0.000 0.940 643 K CA -2.560 53.783 56.287 0.093 0.000 0.811 643 K CB 1.125 33.641 32.500 0.027 0.000 1.120 643 K HN 0.149 nan 8.250 nan 0.000 0.428 644 P HA 0.066 nan 4.420 nan 0.000 0.268 644 P C -1.401 175.968 177.300 0.115 0.000 1.205 644 P CA 0.019 63.217 63.100 0.162 0.000 0.771 644 P CB 0.295 32.056 31.700 0.101 0.000 0.858 645 F N 3.335 123.227 119.950 -0.097 0.000 2.599 645 F HA 0.596 5.123 4.527 -0.000 0.000 0.311 645 F C -1.808 173.904 175.800 -0.146 0.000 1.076 645 F CA -1.053 56.889 58.000 -0.096 0.000 0.937 645 F CB 1.537 40.499 39.000 -0.063 0.000 1.282 645 F HN 0.067 nan 8.300 nan 0.000 0.460 646 L N 5.690 126.509 121.223 -0.674 0.000 2.376 646 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 646 L C -1.980 174.700 176.870 -0.316 0.000 0.987 646 L CA -0.504 54.141 54.840 -0.324 0.000 0.828 646 L CB 1.281 43.201 42.059 -0.233 0.000 1.249 646 L HN 0.652 nan 8.230 nan 0.000 0.409 647 Y N 5.774 125.992 120.300 -0.137 0.000 2.367 647 Y HA 0.388 4.938 4.550 -0.000 0.000 0.342 647 Y C -0.012 175.728 175.900 -0.266 0.000 0.979 647 Y CA -0.215 57.725 58.100 -0.266 0.000 1.161 647 Y CB 0.705 38.874 38.460 -0.484 0.000 1.155 647 Y HN 0.487 nan 8.280 nan 0.000 0.503 648 Y N 4.276 124.618 120.300 0.070 0.000 2.496 648 Y HA 0.790 5.340 4.550 -0.000 0.000 0.331 648 Y C -2.871 173.047 175.900 0.030 0.000 1.140 648 Y CA -4.140 53.966 58.100 0.010 0.000 1.166 648 Y CB 0.240 38.687 38.460 -0.022 0.000 1.249 648 Y HN 0.300 nan 8.280 nan 0.000 0.479 649 P HA 0.214 nan 4.420 nan 0.000 0.275 649 P C -0.991 176.429 177.300 0.201 0.000 1.266 649 P CA -0.071 63.121 63.100 0.152 0.000 0.793 649 P CB 2.018 33.772 31.700 0.091 0.000 1.074 650 E N 0.000 120.270 120.200 0.117 0.000 2.725 650 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 650 E CA 0.000 56.462 56.400 0.104 0.000 0.976 650 E CB 0.000 29.767 29.700 0.112 0.000 0.812 650 E HN 0.000 nan 8.360 nan 0.000 0.440