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 2i0e_1_B DATA FIRST_RESID 339 DATA SEQUENCE LTDFNFLMVL GKGSFGKVML SERKGTDELY AVKILKKDVV IQDDDVECTM DATA SEQUENCE VEKRVLALPG KPPFLTQLHS CFQTMDRLYF VMEYVNGGDL MYHIQQVGRF DATA SEQUENCE KEPHAVFYAA EIAIGLFFLQ SKGIIYRDLK LDNVMLDSEG HIKIADFGMC DATA SEQUENCE KENIWDGVTT KXFCGTPDYI APEIIAYQPY GKSVDWWAFG VLLYEMLAGQ DATA SEQUENCE APFEGEDEDE LFQSIMEHNV AYPKSMSKEA VAICKGLMTK HPGKRLGCGP DATA SEQUENCE EGERDIKEHA FFRYIDWEKL ERKEIQPPYK PKAXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXIDQSEFEG FXFVNSEFLK P 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 L HA 0.000 nan 4.340 nan 0.000 0.249 339 L C 0.000 176.811 176.870 -0.098 0.000 1.165 339 L CA 0.000 54.704 54.840 -0.226 0.000 0.813 339 L CB 0.000 42.082 42.059 0.039 0.000 0.961 340 T N -2.525 111.951 114.554 -0.130 0.000 3.496 340 T HA 0.098 4.447 4.350 -0.001 0.000 0.253 340 T C 0.429 175.007 174.700 -0.203 0.000 1.134 340 T CA 1.109 63.142 62.100 -0.111 0.000 0.993 340 T CB -0.989 67.830 68.868 -0.082 0.000 1.018 340 T HN 0.544 nan 8.240 nan 0.000 0.571 341 D N -0.229 119.984 120.400 -0.312 0.000 2.392 341 D HA 0.229 4.869 4.640 -0.001 0.000 0.206 341 D C -0.392 175.421 176.300 -0.812 0.000 1.046 341 D CA -0.004 53.633 54.000 -0.604 0.000 0.865 341 D CB 0.191 40.469 40.800 -0.871 0.000 0.969 341 D HN 0.518 nan 8.370 nan 0.000 0.509 342 F N 1.082 120.853 119.950 -0.298 0.000 2.518 342 F HA 0.335 4.862 4.527 -0.001 0.000 0.323 342 F C -0.309 175.167 175.800 -0.540 0.000 1.129 342 F CA -1.588 56.179 58.000 -0.389 0.000 0.920 342 F CB 1.209 39.926 39.000 -0.471 0.000 1.160 342 F HN -0.238 nan 8.300 nan 0.000 0.440 343 N N 1.548 120.110 118.700 -0.230 0.000 2.426 343 N HA 0.519 5.259 4.740 -0.001 0.000 0.275 343 N C -1.484 173.892 175.510 -0.222 0.000 1.019 343 N CA -0.612 52.311 53.050 -0.212 0.000 0.941 343 N CB 0.785 39.235 38.487 -0.062 0.000 1.123 343 N HN 0.279 nan 8.380 nan 0.000 0.486 344 F N 2.271 122.280 119.950 0.097 0.000 2.438 344 F HA 0.216 4.742 4.527 -0.000 0.000 0.360 344 F C 1.407 177.237 175.800 0.050 0.000 1.118 344 F CA -0.785 57.263 58.000 0.080 0.000 1.164 344 F CB 0.457 39.505 39.000 0.079 0.000 1.131 344 F HN 0.444 nan 8.300 nan 0.000 0.527 345 L N 2.904 124.223 121.223 0.161 0.000 2.007 345 L HA 0.012 4.352 4.340 -0.001 0.000 0.205 345 L C 0.712 177.643 176.870 0.102 0.000 1.073 345 L CA 1.146 56.041 54.840 0.092 0.000 0.744 345 L CB -0.346 41.728 42.059 0.026 0.000 0.898 345 L HN 0.651 nan 8.230 nan 0.000 0.435 346 M N -2.602 117.061 119.600 0.104 0.000 2.683 346 M HA 0.457 4.937 4.480 -0.001 0.000 0.274 346 M C -0.988 175.370 176.300 0.097 0.000 1.272 346 M CA -0.729 54.621 55.300 0.084 0.000 0.833 346 M CB 2.728 35.358 32.600 0.051 0.000 1.708 346 M HN -0.278 nan 8.290 nan 0.000 0.463 347 V N 3.618 123.576 119.914 0.074 0.000 2.389 347 V HA 0.249 4.368 4.120 -0.001 0.000 0.264 347 V C 0.560 176.708 176.094 0.090 0.000 1.049 347 V CA -0.198 62.147 62.300 0.075 0.000 0.932 347 V CB 0.410 32.260 31.823 0.045 0.000 1.011 347 V HN 0.940 nan 8.190 nan 0.000 0.475 348 L N 6.256 127.550 121.223 0.119 0.000 2.156 348 L HA 0.382 4.722 4.340 -0.001 0.000 0.208 348 L C 1.178 178.139 176.870 0.151 0.000 1.095 348 L CA 1.161 56.080 54.840 0.131 0.000 0.770 348 L CB -0.281 41.874 42.059 0.160 0.000 0.914 348 L HN 0.843 nan 8.230 nan 0.000 0.439 349 G N -0.540 108.377 108.800 0.196 0.000 2.489 349 G HA2 0.355 4.314 3.960 -0.001 0.000 0.291 349 G HA3 0.355 4.314 3.960 -0.001 0.000 0.291 349 G C -1.991 173.074 174.900 0.276 0.000 1.487 349 G CA -0.518 44.750 45.100 0.280 0.000 0.795 349 G HN -0.188 nan 8.290 nan 0.000 0.513 350 K N 0.401 120.892 120.400 0.151 0.000 2.588 350 K HA 0.726 5.046 4.320 -0.001 0.000 0.250 350 K C -0.416 175.933 176.600 -0.419 0.000 0.972 350 K CA 0.168 56.354 56.287 -0.169 0.000 0.821 350 K CB 1.490 33.939 32.500 -0.086 0.000 1.249 350 K HN 1.811 nan 8.250 nan 0.000 0.442 351 G N 0.930 109.145 108.800 -0.975 0.000 2.450 351 G HA2 0.098 4.058 3.960 -0.001 0.000 0.273 351 G HA3 0.098 4.058 3.960 -0.001 0.000 0.273 351 G C 0.037 174.485 174.900 -0.753 0.000 1.221 351 G CA -0.154 44.481 45.100 -0.776 0.000 0.900 351 G HN 0.316 nan 8.290 nan 0.000 0.483 352 S N 0.168 115.637 115.700 -0.385 0.000 2.440 352 S HA -0.113 4.357 4.470 -0.001 0.000 0.240 352 S C 1.699 176.251 174.600 -0.081 0.000 1.014 352 S CA 2.208 60.327 58.200 -0.135 0.000 0.980 352 S CB -0.516 62.704 63.200 0.034 0.000 0.775 352 S HN 0.625 nan 8.310 nan 0.000 0.499 353 F N 0.569 120.524 119.950 0.008 0.000 2.732 353 F HA 0.573 5.099 4.527 -0.000 0.000 0.303 353 F C 1.265 177.081 175.800 0.026 0.000 1.110 353 F CA -0.415 57.591 58.000 0.010 0.000 1.355 353 F CB -0.998 38.006 39.000 0.007 0.000 1.081 353 F HN 0.226 nan 8.300 nan 0.000 0.565 354 G N 1.047 109.712 108.800 -0.225 0.000 2.484 354 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.225 354 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.225 354 G C -1.032 173.755 174.900 -0.189 0.000 1.250 354 G CA -0.404 44.617 45.100 -0.133 0.000 0.926 354 G HN 0.510 nan 8.290 nan 0.000 0.581 355 K N -0.364 120.018 120.400 -0.031 0.000 2.426 355 K HA 0.640 4.959 4.320 -0.001 0.000 0.254 355 K C -0.654 176.017 176.600 0.119 0.000 0.936 355 K CA -0.714 55.581 56.287 0.014 0.000 0.801 355 K CB 2.000 34.475 32.500 -0.040 0.000 1.139 355 K HN 0.670 nan 8.250 nan 0.000 0.424 356 V N 4.122 124.151 119.914 0.193 0.000 2.555 356 V HA 0.535 4.654 4.120 -0.001 0.000 0.302 356 V C -0.333 175.871 176.094 0.183 0.000 1.038 356 V CA -0.941 61.488 62.300 0.215 0.000 0.887 356 V CB 1.676 33.655 31.823 0.259 0.000 0.991 356 V HN 0.719 nan 8.190 nan 0.000 0.434 357 M N 4.642 124.366 119.600 0.208 0.000 2.243 357 M HA 0.459 4.939 4.480 -0.001 0.000 0.324 357 M C -0.799 175.638 176.300 0.228 0.000 1.031 357 M CA -0.830 54.609 55.300 0.231 0.000 0.949 357 M CB 1.641 34.458 32.600 0.362 0.000 1.615 357 M HN 0.593 nan 8.290 nan 0.000 0.430 358 L N 3.362 124.672 121.223 0.145 0.000 2.499 358 L HA 0.280 4.620 4.340 -0.001 0.000 0.273 358 L C -0.392 176.531 176.870 0.089 0.000 1.195 358 L CA 1.106 55.966 54.840 0.033 0.000 0.882 358 L CB 0.326 42.320 42.059 -0.107 0.000 1.133 358 L HN 0.762 nan 8.230 nan 0.000 0.483 359 S N 3.845 119.584 115.700 0.066 0.000 2.540 359 S HA 0.419 4.889 4.470 -0.001 0.000 0.275 359 S C -1.040 173.624 174.600 0.107 0.000 1.123 359 S CA -0.773 57.481 58.200 0.089 0.000 0.907 359 S CB 1.746 64.997 63.200 0.084 0.000 1.081 359 S HN 0.703 nan 8.310 nan 0.000 0.476 360 E N 1.464 121.708 120.200 0.072 0.000 2.242 360 E HA 0.326 4.675 4.350 -0.001 0.000 0.275 360 E C -0.569 176.093 176.600 0.105 0.000 1.002 360 E CA -0.653 55.778 56.400 0.052 0.000 0.841 360 E CB 0.980 30.669 29.700 -0.017 0.000 1.109 360 E HN 0.410 nan 8.360 nan 0.000 0.394 361 R N 3.360 123.901 120.500 0.068 0.000 2.312 361 R HA 0.102 4.441 4.340 -0.001 0.000 0.311 361 R C -0.363 175.813 176.300 -0.206 0.000 1.004 361 R CA -0.432 55.595 56.100 -0.122 0.000 0.902 361 R CB 0.730 31.065 30.300 0.059 0.000 1.073 361 R HN 0.565 nan 8.270 nan 0.000 0.457 362 K N 2.945 123.131 120.400 -0.356 0.000 4.321 362 K HA -0.231 4.089 4.320 -0.001 0.000 0.255 362 K C 0.292 176.799 176.600 -0.154 0.000 0.855 362 K CA 1.279 57.411 56.287 -0.259 0.000 0.904 362 K CB -1.010 31.310 32.500 -0.299 0.000 1.921 362 K HN 0.985 nan 8.250 nan 0.000 0.419 363 G N 2.606 111.337 108.800 -0.114 0.000 2.393 363 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.299 363 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.299 363 G C 0.104 174.966 174.900 -0.063 0.000 0.990 363 G CA 0.815 45.869 45.100 -0.076 0.000 1.118 363 G HN 0.799 nan 8.290 nan 0.000 0.513 364 T N -4.443 110.075 114.554 -0.060 0.000 2.742 364 T HA 0.628 4.978 4.350 -0.001 0.000 0.282 364 T C 0.511 175.190 174.700 -0.034 0.000 1.025 364 T CA 0.030 62.106 62.100 -0.039 0.000 1.020 364 T CB 1.917 70.766 68.868 -0.030 0.000 1.317 364 T HN -0.118 nan 8.240 nan 0.000 0.538 365 D N 0.331 120.715 120.400 -0.027 0.000 2.348 365 D HA 0.077 4.716 4.640 -0.001 0.000 0.211 365 D C -0.043 176.222 176.300 -0.059 0.000 0.998 365 D CA 0.460 54.441 54.000 -0.032 0.000 0.873 365 D CB 0.365 41.154 40.800 -0.018 0.000 0.925 365 D HN 0.615 nan 8.370 nan 0.000 0.524 366 E N 0.800 120.952 120.200 -0.080 0.000 2.384 366 E HA 0.234 4.584 4.350 -0.001 0.000 0.266 366 E C -0.190 176.206 176.600 -0.341 0.000 1.012 366 E CA 0.167 56.433 56.400 -0.223 0.000 0.901 366 E CB 1.078 30.647 29.700 -0.217 0.000 0.967 366 E HN 0.088 nan 8.360 nan 0.000 0.435 367 L N 3.302 124.271 121.223 -0.424 0.000 2.334 367 L HA 0.513 4.852 4.340 -0.001 0.000 0.275 367 L C -0.771 175.754 176.870 -0.574 0.000 1.036 367 L CA -0.841 53.789 54.840 -0.351 0.000 0.807 367 L CB 0.471 42.402 42.059 -0.214 0.000 1.231 367 L HN 0.511 nan 8.230 nan 0.000 0.438 368 Y N 0.250 120.623 120.300 0.122 0.000 2.553 368 Y HA 0.652 5.202 4.550 -0.000 0.000 0.347 368 Y C -0.089 175.909 175.900 0.163 0.000 1.019 368 Y CA -1.108 57.097 58.100 0.175 0.000 1.032 368 Y CB 2.100 40.632 38.460 0.120 0.000 1.284 368 Y HN 0.533 nan 8.280 nan 0.000 0.466 369 A N 1.863 124.920 122.820 0.396 0.000 2.253 369 A HA 0.647 4.967 4.320 -0.001 0.000 0.316 369 A C -1.175 176.573 177.584 0.274 0.000 1.327 369 A CA -0.578 51.647 52.037 0.314 0.000 0.917 369 A CB -0.061 19.142 19.000 0.338 0.000 1.162 369 A HN 0.512 nan 8.150 nan 0.000 0.535 370 V N 4.465 124.522 119.914 0.240 0.000 2.348 370 V HA 0.187 4.306 4.120 -0.001 0.000 0.270 370 V C 0.551 176.800 176.094 0.257 0.000 1.037 370 V CA -0.445 61.987 62.300 0.221 0.000 0.872 370 V CB 1.106 33.047 31.823 0.197 0.000 1.002 370 V HN 0.875 nan 8.190 nan 0.000 0.464 371 K N 5.586 126.154 120.400 0.280 0.000 2.276 371 K HA 0.530 4.850 4.320 -0.001 0.000 0.283 371 K C -0.915 175.803 176.600 0.197 0.000 1.044 371 K CA -0.320 56.133 56.287 0.276 0.000 0.944 371 K CB 0.680 33.397 32.500 0.363 0.000 1.012 371 K HN 0.577 nan 8.250 nan 0.000 0.472 372 I N 5.920 126.539 120.570 0.083 0.000 2.465 372 I HA 0.329 4.499 4.170 -0.001 0.000 0.291 372 I C -0.744 175.274 176.117 -0.164 0.000 1.014 372 I CA -0.918 60.306 61.300 -0.126 0.000 1.093 372 I CB 1.547 39.485 38.000 -0.103 0.000 1.267 372 I HN 0.428 nan 8.210 nan 0.000 0.431 373 L N 6.038 127.074 121.223 -0.312 0.000 2.370 373 L HA 0.507 4.846 4.340 -0.001 0.000 0.266 373 L C -0.715 175.940 176.870 -0.358 0.000 1.002 373 L CA -0.894 53.793 54.840 -0.255 0.000 0.818 373 L CB 2.221 44.171 42.059 -0.181 0.000 1.325 373 L HN 0.529 nan 8.230 nan 0.000 0.418 374 K N 1.244 121.492 120.400 -0.254 0.000 2.240 374 K HA 0.427 4.746 4.320 -0.001 0.000 0.271 374 K C 0.020 176.487 176.600 -0.222 0.000 1.018 374 K CA -0.828 55.313 56.287 -0.243 0.000 0.874 374 K CB 1.969 34.372 32.500 -0.161 0.000 1.098 374 K HN 0.384 nan 8.250 nan 0.000 0.458 375 K N 1.817 122.043 120.400 -0.289 0.000 2.089 375 K HA -0.267 4.053 4.320 -0.001 0.000 0.210 375 K C 1.472 178.045 176.600 -0.045 0.000 1.048 375 K CA 2.352 58.481 56.287 -0.262 0.000 0.926 375 K CB -0.157 32.140 32.500 -0.339 0.000 0.714 375 K HN 0.877 nan 8.250 nan 0.000 0.448 376 D N 0.635 121.011 120.400 -0.040 0.000 2.117 376 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 376 D C 1.969 178.266 176.300 -0.005 0.000 0.987 376 D CA 1.094 55.093 54.000 -0.002 0.000 0.829 376 D CB -0.533 40.259 40.800 -0.013 0.000 0.961 376 D HN 0.023 nan 8.370 nan 0.000 0.460 377 V N 1.086 120.981 119.914 -0.032 0.000 2.332 377 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 377 V C 2.903 178.992 176.094 -0.008 0.000 1.055 377 V CA 1.287 63.570 62.300 -0.028 0.000 1.038 377 V CB -0.282 31.511 31.823 -0.050 0.000 0.651 377 V HN 0.120 nan 8.190 nan 0.000 0.450 378 V N -0.139 119.772 119.914 -0.005 0.000 2.216 378 V HA -0.284 3.836 4.120 -0.001 0.000 0.243 378 V C 2.179 178.312 176.094 0.065 0.000 1.044 378 V CA 2.468 64.790 62.300 0.037 0.000 0.995 378 V CB -0.569 31.284 31.823 0.050 0.000 0.633 378 V HN 0.417 nan 8.190 nan 0.000 0.446 379 I N -0.146 120.482 120.570 0.097 0.000 2.181 379 I HA -0.385 3.785 4.170 -0.001 0.000 0.247 379 I C 2.722 178.861 176.117 0.037 0.000 1.081 379 I CA 2.136 63.482 61.300 0.077 0.000 1.340 379 I CB -0.416 37.639 38.000 0.090 0.000 1.036 379 I HN 0.463 nan 8.210 nan 0.000 0.417 380 Q N 0.499 120.314 119.800 0.026 0.000 2.079 380 Q HA -0.214 4.126 4.340 -0.001 0.000 0.200 380 Q C 1.112 177.120 176.000 0.013 0.000 0.974 380 Q CA 1.503 57.314 55.803 0.013 0.000 0.840 380 Q CB 0.069 28.810 28.738 0.005 0.000 0.898 380 Q HN 0.515 nan 8.270 nan 0.000 0.430 381 D N 2.036 122.446 120.400 0.016 0.000 2.349 381 D HA -0.063 4.576 4.640 -0.001 0.000 0.224 381 D C -0.361 175.954 176.300 0.025 0.000 1.029 381 D CA 0.576 54.586 54.000 0.017 0.000 0.879 381 D CB -0.339 40.470 40.800 0.016 0.000 0.906 381 D HN 0.445 nan 8.370 nan 0.000 0.528 382 D N 1.621 122.038 120.400 0.027 0.000 3.651 382 D HA -0.218 4.422 4.640 -0.001 0.000 0.191 382 D C -0.486 175.839 176.300 0.042 0.000 1.196 382 D CA 0.464 54.483 54.000 0.032 0.000 0.897 382 D CB -0.502 40.308 40.800 0.017 0.000 0.872 382 D HN 0.125 nan 8.370 nan 0.000 0.441 383 D N 1.194 121.631 120.400 0.062 0.000 2.513 383 D HA 0.081 4.721 4.640 -0.001 0.000 0.222 383 D C 2.008 178.372 176.300 0.108 0.000 1.210 383 D CA -0.261 53.785 54.000 0.076 0.000 0.825 383 D CB 0.803 41.648 40.800 0.075 0.000 1.037 383 D HN 0.304 nan 8.370 nan 0.000 0.506 384 V N 2.169 122.146 119.914 0.105 0.000 2.231 384 V HA -0.345 3.775 4.120 -0.001 0.000 0.250 384 V C 2.650 178.815 176.094 0.119 0.000 1.058 384 V CA 2.224 64.600 62.300 0.126 0.000 1.022 384 V CB -0.770 31.054 31.823 0.002 0.000 0.640 384 V HN 0.364 nan 8.190 nan 0.000 0.445 385 E N 1.614 121.857 120.200 0.072 0.000 2.048 385 E HA -0.337 4.013 4.350 -0.001 0.000 0.202 385 E C 2.253 178.908 176.600 0.091 0.000 1.021 385 E CA 2.346 58.786 56.400 0.067 0.000 0.825 385 E CB -1.024 28.701 29.700 0.042 0.000 0.756 385 E HN 0.781 nan 8.360 nan 0.000 0.454 386 C N 0.447 119.802 119.300 0.091 0.000 2.562 386 C HA 0.265 4.725 4.460 -0.001 0.000 0.266 386 C C 2.537 177.608 174.990 0.136 0.000 1.382 386 C CA 0.273 59.347 59.018 0.093 0.000 1.742 386 C CB -1.057 26.725 27.740 0.070 0.000 1.812 386 C HN 0.352 nan 8.230 nan 0.000 0.559 387 T N 1.806 116.473 114.554 0.188 0.000 2.812 387 T HA -0.044 4.306 4.350 -0.001 0.000 0.264 387 T C 1.996 176.909 174.700 0.356 0.000 1.042 387 T CA 1.547 63.826 62.100 0.299 0.000 1.140 387 T CB -0.213 68.847 68.868 0.320 0.000 0.870 387 T HN 0.386 nan 8.240 nan 0.000 0.445 388 M N 1.135 120.903 119.600 0.280 0.000 2.117 388 M HA -0.022 4.458 4.480 -0.001 0.000 0.262 388 M C 2.509 178.895 176.300 0.144 0.000 1.065 388 M CA 1.002 56.441 55.300 0.233 0.000 1.114 388 M CB -1.609 31.093 32.600 0.170 0.000 1.361 388 M HN 0.115 nan 8.290 nan 0.000 0.408 389 V N 0.557 120.537 119.914 0.111 0.000 2.252 389 V HA -0.307 3.813 4.120 -0.001 0.000 0.249 389 V C 2.437 178.566 176.094 0.058 0.000 1.056 389 V CA 2.368 64.707 62.300 0.065 0.000 1.022 389 V CB -0.876 30.980 31.823 0.054 0.000 0.641 389 V HN 0.523 nan 8.190 nan 0.000 0.445 390 E N 0.075 120.324 120.200 0.082 0.000 2.097 390 E HA -0.309 4.041 4.350 -0.001 0.000 0.196 390 E C 2.386 178.965 176.600 -0.035 0.000 1.000 390 E CA 1.736 58.151 56.400 0.025 0.000 0.804 390 E CB -0.191 29.508 29.700 -0.003 0.000 0.740 390 E HN 0.443 nan 8.360 nan 0.000 0.454 391 K N 0.977 121.437 120.400 0.101 0.000 2.009 391 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 391 K C 2.180 178.726 176.600 -0.090 0.000 1.049 391 K CA 1.554 57.895 56.287 0.090 0.000 0.929 391 K CB -0.261 32.305 32.500 0.110 0.000 0.714 391 K HN 0.106 nan 8.250 nan 0.000 0.440 392 R N 0.238 120.696 120.500 -0.069 0.000 2.091 392 R HA -0.110 4.230 4.340 -0.001 0.000 0.238 392 R C 2.389 178.617 176.300 -0.120 0.000 1.136 392 R CA 1.581 57.612 56.100 -0.114 0.000 0.959 392 R CB -0.378 29.890 30.300 -0.054 0.000 0.856 392 R HN 0.073 nan 8.270 nan 0.000 0.437 393 V N 1.435 121.299 119.914 -0.083 0.000 2.343 393 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 393 V C 2.305 178.280 176.094 -0.199 0.000 1.051 393 V CA 1.603 63.845 62.300 -0.097 0.000 1.036 393 V CB -0.422 31.387 31.823 -0.024 0.000 0.654 393 V HN 0.283 nan 8.190 nan 0.000 0.451 394 L N 0.312 121.408 121.223 -0.211 0.000 2.093 394 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 394 L C 2.480 179.239 176.870 -0.185 0.000 1.085 394 L CA 1.510 56.210 54.840 -0.232 0.000 0.755 394 L CB -0.652 41.314 42.059 -0.154 0.000 0.904 394 L HN 0.347 nan 8.230 nan 0.000 0.435 395 A N -0.396 122.258 122.820 -0.276 0.000 2.235 395 A HA 0.131 4.451 4.320 -0.001 0.000 0.208 395 A C 1.033 178.458 177.584 -0.265 0.000 1.172 395 A CA -0.082 51.654 52.037 -0.502 0.000 0.786 395 A CB -0.562 17.784 19.000 -1.089 0.000 0.804 395 A HN 0.229 nan 8.150 nan 0.000 0.479 396 L N 1.442 122.592 121.223 -0.121 0.000 2.525 396 L HA 0.140 4.480 4.340 -0.001 0.000 0.278 396 L C -2.023 174.889 176.870 0.071 0.000 1.218 396 L CA -1.201 53.648 54.840 0.015 0.000 0.878 396 L CB 0.400 42.538 42.059 0.130 0.000 1.127 396 L HN 0.176 nan 8.230 nan 0.000 0.492 397 P HA 0.288 nan 4.420 nan 0.000 0.285 397 P C 0.421 177.800 177.300 0.132 0.000 1.269 397 P CA -0.240 62.925 63.100 0.110 0.000 0.844 397 P CB 1.435 33.203 31.700 0.113 0.000 1.094 398 G N -0.242 108.575 108.800 0.029 0.000 2.162 398 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 398 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 398 G C 0.180 174.903 174.900 -0.295 0.000 0.976 398 G CA -0.143 44.952 45.100 -0.009 0.000 0.655 398 G HN 0.591 nan 8.290 nan 0.000 0.533 399 K N 1.340 121.428 120.400 -0.520 0.000 2.561 399 K HA 0.181 4.501 4.320 -0.001 0.000 0.280 399 K C -1.530 174.663 176.600 -0.678 0.000 0.975 399 K CA -0.162 55.529 56.287 -0.994 0.000 1.024 399 K CB 0.520 32.682 32.500 -0.563 0.000 0.883 399 K HN 0.282 nan 8.250 nan 0.000 0.496 400 P HA 0.128 nan 4.420 nan 0.000 0.276 400 P C -2.343 174.646 177.300 -0.519 0.000 1.252 400 P CA -1.466 61.358 63.100 -0.459 0.000 0.802 400 P CB 0.224 31.764 31.700 -0.266 0.000 1.035 401 P HA 0.036 nan 4.420 nan 0.000 0.237 401 P C 0.491 177.451 177.300 -0.567 0.000 1.178 401 P CA 0.944 63.636 63.100 -0.679 0.000 0.766 401 P CB -0.314 30.927 31.700 -0.764 0.000 0.876 402 F N -0.946 118.950 119.950 -0.091 0.000 2.773 402 F HA 0.196 4.722 4.527 -0.001 0.000 0.304 402 F C 1.006 176.798 175.800 -0.013 0.000 1.129 402 F CA -0.167 57.810 58.000 -0.038 0.000 1.378 402 F CB -0.809 38.173 39.000 -0.028 0.000 1.095 402 F HN -0.194 nan 8.300 nan 0.000 0.565 403 L N -0.221 121.021 121.223 0.032 0.000 2.334 403 L HA 0.412 4.752 4.340 -0.001 0.000 0.276 403 L C 0.405 177.308 176.870 0.055 0.000 1.014 403 L CA -0.875 54.015 54.840 0.083 0.000 0.815 403 L CB 1.511 43.545 42.059 -0.042 0.000 1.268 403 L HN -0.200 nan 8.230 nan 0.000 0.428 404 T N 2.122 116.788 114.554 0.187 0.000 2.867 404 T HA 0.041 4.390 4.350 -0.001 0.000 0.297 404 T C 0.151 174.912 174.700 0.103 0.000 0.989 404 T CA -0.100 62.100 62.100 0.167 0.000 1.159 404 T CB 0.149 69.172 68.868 0.259 0.000 0.928 404 T HN 0.455 nan 8.240 nan 0.000 0.538 405 Q N 1.455 121.316 119.800 0.102 0.000 2.394 405 Q HA 0.362 4.701 4.340 -0.001 0.000 0.248 405 Q C -0.388 175.830 176.000 0.363 0.000 0.992 405 Q CA -0.561 55.334 55.803 0.152 0.000 0.888 405 Q CB 0.831 29.567 28.738 -0.003 0.000 1.257 405 Q HN 0.467 nan 8.270 nan 0.000 0.462 406 L N 1.985 123.430 121.223 0.371 0.000 2.305 406 L HA 0.167 4.507 4.340 -0.001 0.000 0.284 406 L C 0.819 177.959 176.870 0.451 0.000 1.013 406 L CA -0.009 55.057 54.840 0.377 0.000 0.819 406 L CB 0.894 43.107 42.059 0.258 0.000 1.227 406 L HN 0.704 nan 8.230 nan 0.000 0.417 407 H N 3.060 122.189 119.070 0.099 0.000 2.372 407 H HA 0.119 4.675 4.556 -0.001 0.000 0.301 407 H C -0.174 175.062 175.328 -0.155 0.000 1.065 407 H CA 0.945 56.734 56.048 -0.430 0.000 1.364 407 H CB 0.634 29.780 29.762 -1.027 0.000 1.406 407 H HN 0.720 nan 8.280 nan 0.000 0.521 408 S N -1.260 114.418 115.700 -0.037 0.000 2.611 408 S HA 0.342 4.812 4.470 -0.001 0.000 0.270 408 S C -1.487 173.230 174.600 0.195 0.000 1.131 408 S CA -0.989 57.213 58.200 0.002 0.000 0.826 408 S CB 1.559 64.703 63.200 -0.094 0.000 1.095 408 S HN 0.231 nan 8.310 nan 0.000 0.461 409 C N 2.303 121.722 119.300 0.198 0.000 2.498 409 C HA 0.985 5.444 4.460 -0.001 0.000 0.316 409 C C -0.781 174.377 174.990 0.281 0.000 1.209 409 C CA -0.535 58.545 59.018 0.105 0.000 1.518 409 C CB -0.032 27.606 27.740 -0.169 0.000 2.147 409 C HN 0.886 nan 8.230 nan 0.000 0.483 410 F N 1.822 121.925 119.950 0.255 0.000 2.789 410 F HA 0.768 5.295 4.527 -0.001 0.000 0.319 410 F C -1.121 174.902 175.800 0.371 0.000 1.168 410 F CA -0.863 57.312 58.000 0.291 0.000 0.934 410 F CB 1.396 40.502 39.000 0.177 0.000 1.375 410 F HN 0.475 nan 8.300 nan 0.000 0.480 411 Q N 1.119 121.201 119.800 0.471 0.000 2.320 411 Q HA 0.557 4.897 4.340 -0.001 0.000 0.272 411 Q C -1.720 174.456 176.000 0.294 0.000 1.023 411 Q CA -0.676 55.236 55.803 0.181 0.000 0.855 411 Q CB 2.743 31.526 28.738 0.076 0.000 1.367 411 Q HN 1.032 nan 8.270 nan 0.000 0.406 412 T N -0.238 114.446 114.554 0.216 0.000 2.930 412 T HA 0.323 4.673 4.350 -0.001 0.000 0.290 412 T C 0.958 175.685 174.700 0.046 0.000 1.052 412 T CA -0.722 61.494 62.100 0.194 0.000 1.017 412 T CB 1.158 70.211 68.868 0.309 0.000 1.137 412 T HN 0.676 nan 8.240 nan 0.000 0.511 413 M N 1.840 121.473 119.600 0.055 0.000 2.128 413 M HA -0.185 4.295 4.480 -0.001 0.000 0.253 413 M C 1.440 177.724 176.300 -0.027 0.000 1.079 413 M CA 2.372 57.686 55.300 0.022 0.000 1.082 413 M CB -0.848 31.774 32.600 0.037 0.000 1.335 413 M HN 0.877 nan 8.290 nan 0.000 0.401 414 D N -2.502 117.870 120.400 -0.046 0.000 2.417 414 D HA 0.084 4.723 4.640 -0.001 0.000 0.207 414 D C 0.409 176.579 176.300 -0.218 0.000 1.075 414 D CA 0.118 54.059 54.000 -0.098 0.000 0.851 414 D CB 0.276 41.043 40.800 -0.056 0.000 0.976 414 D HN 0.294 nan 8.370 nan 0.000 0.505 415 R N -0.129 120.209 120.500 -0.269 0.000 2.771 415 R HA 0.641 4.981 4.340 -0.001 0.000 0.274 415 R C -1.057 174.806 176.300 -0.728 0.000 0.987 415 R CA -0.739 55.060 56.100 -0.502 0.000 0.908 415 R CB 2.556 32.550 30.300 -0.511 0.000 1.213 415 R HN -0.066 nan 8.270 nan 0.000 0.468 416 L N 2.615 123.261 121.223 -0.962 0.000 2.329 416 L HA 0.538 4.878 4.340 -0.001 0.000 0.279 416 L C -1.277 174.939 176.870 -1.090 0.000 1.014 416 L CA -0.758 53.441 54.840 -1.069 0.000 0.814 416 L CB 1.189 42.553 42.059 -1.158 0.000 1.257 416 L HN 0.528 nan 8.230 nan 0.000 0.424 417 Y N 2.067 121.968 120.300 -0.666 0.000 2.361 417 Y HA 0.484 5.033 4.550 -0.000 0.000 0.337 417 Y C -0.668 174.918 175.900 -0.523 0.000 0.965 417 Y CA -0.584 57.131 58.100 -0.642 0.000 1.091 417 Y CB 1.645 39.407 38.460 -1.164 0.000 1.182 417 Y HN 0.257 nan 8.280 nan 0.000 0.450 418 F N 2.454 122.445 119.950 0.068 0.000 2.388 418 F HA 0.490 5.016 4.527 -0.001 0.000 0.358 418 F C -0.261 175.586 175.800 0.078 0.000 1.122 418 F CA -1.200 56.858 58.000 0.097 0.000 1.056 418 F CB 1.322 40.403 39.000 0.135 0.000 1.155 418 F HN 0.117 nan 8.300 nan 0.000 0.461 419 V N 5.922 125.978 119.914 0.237 0.000 2.320 419 V HA 0.248 4.367 4.120 -0.001 0.000 0.265 419 V C 0.212 176.432 176.094 0.211 0.000 1.048 419 V CA -0.493 61.883 62.300 0.127 0.000 0.865 419 V CB 0.188 32.007 31.823 -0.007 0.000 1.043 419 V HN 0.566 nan 8.190 nan 0.000 0.474 420 M N 3.432 123.205 119.600 0.287 0.000 2.359 420 M HA 0.393 4.873 4.480 -0.001 0.000 0.322 420 M C 0.508 177.120 176.300 0.520 0.000 1.166 420 M CA -0.686 54.834 55.300 0.366 0.000 1.067 420 M CB 0.999 33.788 32.600 0.315 0.000 1.523 420 M HN 0.807 nan 8.290 nan 0.000 0.467 421 E N 1.009 121.567 120.200 0.596 0.000 2.398 421 E HA 0.053 4.402 4.350 -0.001 0.000 0.263 421 E C -1.394 175.452 176.600 0.410 0.000 1.046 421 E CA -0.274 56.498 56.400 0.620 0.000 0.908 421 E CB 0.449 30.463 29.700 0.524 0.000 0.963 421 E HN 0.512 nan 8.360 nan 0.000 0.431 422 Y N 2.837 123.253 120.300 0.194 0.000 2.310 422 Y HA 0.394 4.943 4.550 -0.002 0.000 0.326 422 Y C -1.084 174.872 175.900 0.095 0.000 1.151 422 Y CA -0.821 57.349 58.100 0.116 0.000 1.195 422 Y CB 1.174 39.663 38.460 0.048 0.000 1.210 422 Y HN 0.356 nan 8.280 nan 0.000 0.483 423 V N 7.402 126.881 119.914 -0.726 0.000 2.483 423 V HA 0.215 4.334 4.120 -0.001 0.000 0.297 423 V C -0.066 175.665 176.094 -0.605 0.000 1.027 423 V CA -0.736 61.282 62.300 -0.470 0.000 0.855 423 V CB 1.623 33.351 31.823 -0.158 0.000 0.995 423 V HN 0.956 nan 8.190 nan 0.000 0.424 424 N N 3.528 122.015 118.700 -0.355 0.000 2.132 424 N HA -0.029 4.711 4.740 -0.001 0.000 0.187 424 N C 1.881 177.374 175.510 -0.028 0.000 1.038 424 N CA 1.118 54.056 53.050 -0.188 0.000 0.846 424 N CB -0.106 38.352 38.487 -0.048 0.000 1.012 424 N HN 0.830 nan 8.380 nan 0.000 0.429 425 G N -0.235 108.590 108.800 0.042 0.000 2.916 425 G HA2 0.313 4.272 3.960 -0.001 0.000 0.205 425 G HA3 0.313 4.272 3.960 -0.001 0.000 0.205 425 G C 0.551 175.659 174.900 0.345 0.000 1.163 425 G CA 0.427 45.633 45.100 0.177 0.000 0.821 425 G HN 0.555 nan 8.290 nan 0.000 0.515 426 G N 0.210 109.134 108.800 0.207 0.000 2.814 426 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.677 426 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.677 426 G C -0.271 174.807 174.900 0.298 0.000 1.429 426 G CA -0.145 45.088 45.100 0.223 0.000 0.868 426 G HN 0.726 nan 8.290 nan 0.000 0.553 427 D N -0.304 120.238 120.400 0.236 0.000 2.348 427 D HA 0.361 5.000 4.640 -0.001 0.000 0.249 427 D C 1.837 178.317 176.300 0.300 0.000 1.110 427 D CA -0.674 53.448 54.000 0.202 0.000 0.967 427 D CB 1.077 41.934 40.800 0.096 0.000 1.139 427 D HN 0.369 nan 8.370 nan 0.000 0.466 428 L N -0.250 121.086 121.223 0.189 0.000 2.093 428 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 428 L C 2.467 179.442 176.870 0.175 0.000 1.085 428 L CA 0.879 55.835 54.840 0.194 0.000 0.755 428 L CB -0.434 41.684 42.059 0.099 0.000 0.904 428 L HN 0.435 nan 8.230 nan 0.000 0.435 429 M N -0.031 119.646 119.600 0.128 0.000 2.088 429 M HA -0.326 4.153 4.480 -0.001 0.000 0.256 429 M C 2.274 178.622 176.300 0.079 0.000 1.071 429 M CA 2.080 57.432 55.300 0.087 0.000 1.097 429 M CB -1.037 31.617 32.600 0.090 0.000 1.315 429 M HN 0.248 nan 8.290 nan 0.000 0.406 430 Y N 0.098 120.384 120.300 -0.024 0.000 2.151 430 Y HA -0.299 4.251 4.550 -0.001 0.000 0.284 430 Y C 2.366 178.179 175.900 -0.144 0.000 1.166 430 Y CA 2.492 60.531 58.100 -0.101 0.000 1.163 430 Y CB -0.859 37.512 38.460 -0.148 0.000 0.974 430 Y HN 0.466 nan 8.280 nan 0.000 0.511 431 H N -1.050 117.915 119.070 -0.175 0.000 2.395 431 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 431 H C 2.288 177.494 175.328 -0.203 0.000 1.070 431 H CA 1.591 57.498 56.048 -0.235 0.000 1.356 431 H CB -0.231 29.533 29.762 0.004 0.000 1.401 431 H HN 0.464 nan 8.280 nan 0.000 0.524 432 I N 1.219 121.701 120.570 -0.147 0.000 2.546 432 I HA -0.192 3.977 4.170 -0.001 0.000 0.255 432 I C 2.381 178.307 176.117 -0.319 0.000 1.163 432 I CA 1.039 62.032 61.300 -0.511 0.000 1.457 432 I CB -0.083 37.599 38.000 -0.530 0.000 1.092 432 I HN 0.086 nan 8.210 nan 0.000 0.434 433 Q N -0.144 119.530 119.800 -0.210 0.000 2.016 433 Q HA -0.247 4.092 4.340 -0.001 0.000 0.200 433 Q C 2.193 178.083 176.000 -0.183 0.000 0.978 433 Q CA 1.854 57.560 55.803 -0.161 0.000 0.833 433 Q CB -0.147 28.536 28.738 -0.092 0.000 0.895 433 Q HN 0.567 nan 8.270 nan 0.000 0.427 434 Q N -0.927 118.721 119.800 -0.253 0.000 2.364 434 Q HA -0.111 4.228 4.340 -0.001 0.000 0.209 434 Q C 1.280 177.181 176.000 -0.165 0.000 0.977 434 Q CA 0.861 56.529 55.803 -0.225 0.000 0.885 434 Q CB 0.411 28.952 28.738 -0.329 0.000 0.941 434 Q HN 0.205 nan 8.270 nan 0.000 0.464 435 V N -2.432 117.373 119.914 -0.181 0.000 3.562 435 V HA 0.208 4.328 4.120 -0.001 0.000 0.270 435 V C 1.220 177.213 176.094 -0.167 0.000 1.418 435 V CA 0.762 62.971 62.300 -0.151 0.000 1.033 435 V CB 0.939 32.694 31.823 -0.113 0.000 0.820 435 V HN 0.498 nan 8.190 nan 0.000 0.441 436 G N 2.286 110.966 108.800 -0.199 0.000 2.900 436 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.223 436 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.223 436 G C 0.404 175.163 174.900 -0.235 0.000 1.293 436 G CA 0.442 45.435 45.100 -0.179 0.000 0.792 436 G HN 0.789 nan 8.290 nan 0.000 0.527 437 R N -1.339 119.005 120.500 -0.261 0.000 2.634 437 R HA 0.635 4.975 4.340 -0.001 0.000 0.263 437 R C -0.967 175.198 176.300 -0.225 0.000 1.060 437 R CA -1.105 54.819 56.100 -0.294 0.000 0.898 437 R CB 0.390 30.583 30.300 -0.180 0.000 1.253 437 R HN 0.163 nan 8.270 nan 0.000 0.461 438 F N 1.871 121.801 119.950 -0.033 0.000 2.471 438 F HA 0.278 4.805 4.527 -0.000 0.000 0.353 438 F C 0.867 176.621 175.800 -0.077 0.000 1.113 438 F CA -0.528 57.458 58.000 -0.024 0.000 1.262 438 F CB 0.524 39.597 39.000 0.122 0.000 1.146 438 F HN 0.224 nan 8.300 nan 0.000 0.578 439 K N 2.149 122.559 120.400 0.015 0.000 2.436 439 K HA -0.060 4.260 4.320 -0.001 0.000 0.275 439 K C 1.224 177.852 176.600 0.046 0.000 0.999 439 K CA 0.061 56.299 56.287 -0.081 0.000 0.980 439 K CB 0.318 32.636 32.500 -0.304 0.000 0.919 439 K HN 0.777 nan 8.250 nan 0.000 0.484 440 E N 3.656 123.888 120.200 0.053 0.000 2.068 440 E HA -0.216 4.134 4.350 -0.001 0.000 0.207 440 E C -0.870 175.775 176.600 0.074 0.000 1.032 440 E CA 1.617 58.078 56.400 0.101 0.000 0.839 440 E CB -0.456 29.297 29.700 0.089 0.000 0.758 440 E HN 0.416 nan 8.360 nan 0.000 0.457 441 P HA -0.163 nan 4.420 nan 0.000 0.222 441 P C 0.677 178.000 177.300 0.037 0.000 1.147 441 P CA 1.513 64.621 63.100 0.014 0.000 0.790 441 P CB -0.214 31.489 31.700 0.006 0.000 0.780 442 H N -0.195 118.790 119.070 -0.142 0.000 2.357 442 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 442 H C 2.061 177.206 175.328 -0.306 0.000 1.082 442 H CA 0.974 56.827 56.048 -0.324 0.000 1.342 442 H CB -0.070 29.522 29.762 -0.284 0.000 1.389 442 H HN 0.130 nan 8.280 nan 0.000 0.511 443 A N 1.119 124.027 122.820 0.146 0.000 1.969 443 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 443 A C 2.644 180.391 177.584 0.271 0.000 1.169 443 A CA 1.366 53.574 52.037 0.284 0.000 0.635 443 A CB -0.833 18.392 19.000 0.376 0.000 0.810 443 A HN 0.336 nan 8.150 nan 0.000 0.445 444 V N -2.268 117.729 119.914 0.138 0.000 2.427 444 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 444 V C 2.153 178.337 176.094 0.150 0.000 1.051 444 V CA 2.236 64.589 62.300 0.088 0.000 1.048 444 V CB -0.976 30.616 31.823 -0.384 0.000 0.666 444 V HN 0.447 nan 8.190 nan 0.000 0.456 445 F N 0.741 120.588 119.950 -0.173 0.000 2.095 445 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 445 F C 2.202 177.872 175.800 -0.217 0.000 1.104 445 F CA 2.420 60.241 58.000 -0.297 0.000 1.232 445 F CB -0.433 38.248 39.000 -0.532 0.000 0.987 445 F HN 0.267 nan 8.300 nan 0.000 0.475 446 Y N 0.315 120.680 120.300 0.107 0.000 2.163 446 Y HA -0.036 4.513 4.550 -0.001 0.000 0.288 446 Y C 2.643 178.555 175.900 0.020 0.000 1.136 446 Y CA 0.723 58.828 58.100 0.009 0.000 1.147 446 Y CB -1.643 36.840 38.460 0.038 0.000 0.987 446 Y HN 0.147 nan 8.280 nan 0.000 0.509 447 A N 0.260 123.280 122.820 0.334 0.000 1.917 447 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 447 A C 2.489 180.370 177.584 0.495 0.000 1.182 447 A CA 2.268 54.573 52.037 0.446 0.000 0.633 447 A CB -1.246 18.118 19.000 0.607 0.000 0.819 447 A HN 0.411 nan 8.150 nan 0.000 0.448 448 A N -0.527 122.411 122.820 0.197 0.000 1.898 448 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 448 A C 1.941 179.370 177.584 -0.257 0.000 1.181 448 A CA 1.520 53.414 52.037 -0.238 0.000 0.620 448 A CB -0.461 18.093 19.000 -0.744 0.000 0.819 448 A HN 0.637 nan 8.150 nan 0.000 0.442 449 E N -0.278 119.635 120.200 -0.478 0.000 2.072 449 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 449 E C 1.878 178.259 176.600 -0.365 0.000 0.985 449 E CA 1.141 57.042 56.400 -0.832 0.000 0.801 449 E CB -0.292 28.680 29.700 -1.214 0.000 0.750 449 E HN 0.701 nan 8.360 nan 0.000 0.452 450 I N 1.325 121.854 120.570 -0.069 0.000 2.163 450 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 450 I C 2.600 178.732 176.117 0.025 0.000 1.085 450 I CA 1.095 62.443 61.300 0.079 0.000 1.347 450 I CB -0.358 37.795 38.000 0.256 0.000 1.044 450 I HN 0.068 nan 8.210 nan 0.000 0.408 451 A N 0.910 123.750 122.820 0.034 0.000 1.902 451 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 451 A C 2.317 179.553 177.584 -0.581 0.000 1.181 451 A CA 1.543 53.337 52.037 -0.405 0.000 0.623 451 A CB -0.883 17.894 19.000 -0.371 0.000 0.818 451 A HN 0.389 nan 8.150 nan 0.000 0.443 452 I N -0.240 120.284 120.570 -0.077 0.000 2.264 452 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 452 I C 2.649 178.879 176.117 0.189 0.000 1.111 452 I CA 1.187 62.609 61.300 0.203 0.000 1.382 452 I CB -0.449 37.793 38.000 0.404 0.000 1.060 452 I HN 0.411 nan 8.210 nan 0.000 0.418 453 G N 0.640 109.518 108.800 0.130 0.000 2.418 453 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 453 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 453 G C 1.676 176.616 174.900 0.067 0.000 1.158 453 G CA 0.531 45.703 45.100 0.120 0.000 0.771 453 G HN 0.280 nan 8.290 nan 0.000 0.545 454 L N -0.715 120.441 121.223 -0.112 0.000 2.072 454 L HA 0.076 4.415 4.340 -0.001 0.000 0.205 454 L C 2.768 179.679 176.870 0.067 0.000 1.079 454 L CA 0.707 55.445 54.840 -0.169 0.000 0.752 454 L CB -0.481 41.255 42.059 -0.538 0.000 0.906 454 L HN 0.211 nan 8.230 nan 0.000 0.436 455 F N -0.797 119.248 119.950 0.158 0.000 2.126 455 F HA -0.328 4.198 4.527 -0.001 0.000 0.299 455 F C 2.485 178.360 175.800 0.125 0.000 1.096 455 F CA 1.077 59.165 58.000 0.147 0.000 1.255 455 F CB -0.417 38.633 39.000 0.083 0.000 0.997 455 F HN 0.024 nan 8.300 nan 0.000 0.479 456 F N 1.279 121.357 119.950 0.213 0.000 2.051 456 F HA -0.209 4.319 4.527 0.000 0.000 0.296 456 F C 2.041 177.885 175.800 0.075 0.000 1.122 456 F CA 1.610 59.681 58.000 0.119 0.000 1.201 456 F CB -0.660 38.383 39.000 0.071 0.000 0.978 456 F HN -0.206 nan 8.300 nan 0.000 0.472 457 L N -0.000 121.256 121.223 0.054 0.000 2.042 457 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 457 L C 2.459 179.252 176.870 -0.128 0.000 1.076 457 L CA 1.681 56.474 54.840 -0.078 0.000 0.749 457 L CB -0.907 41.192 42.059 0.066 0.000 0.893 457 L HN 0.263 nan 8.230 nan 0.000 0.432 458 Q N -0.990 118.799 119.800 -0.019 0.000 2.369 458 Q HA -0.094 4.246 4.340 -0.001 0.000 0.206 458 Q C 2.283 178.281 176.000 -0.003 0.000 0.963 458 Q CA 0.925 56.728 55.803 0.001 0.000 0.894 458 Q CB 0.070 28.892 28.738 0.141 0.000 0.965 458 Q HN 0.356 nan 8.270 nan 0.000 0.475 459 S N 0.059 115.742 115.700 -0.029 0.000 2.481 459 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 459 S C 0.675 175.265 174.600 -0.017 0.000 0.996 459 S CA 0.627 58.821 58.200 -0.010 0.000 0.942 459 S CB 0.224 63.389 63.200 -0.057 0.000 0.768 459 S HN 0.179 nan 8.310 nan 0.000 0.520 460 K N 0.267 120.560 120.400 -0.178 0.000 2.488 460 K HA 0.338 4.657 4.320 -0.001 0.000 0.255 460 K C 1.238 177.664 176.600 -0.291 0.000 1.036 460 K CA -0.183 56.029 56.287 -0.123 0.000 0.990 460 K CB -0.389 31.962 32.500 -0.248 0.000 1.304 460 K HN 0.080 nan 8.250 nan 0.000 0.505 461 G N 0.676 109.125 108.800 -0.585 0.000 3.279 461 G HA2 0.169 4.128 3.960 -0.001 0.000 0.230 461 G HA3 0.169 4.128 3.960 -0.001 0.000 0.230 461 G C 0.324 174.801 174.900 -0.706 0.000 1.230 461 G CA -0.010 44.259 45.100 -1.385 0.000 0.891 461 G HN 0.467 nan 8.290 nan 0.000 0.518 462 I N -0.286 120.051 120.570 -0.388 0.000 2.404 462 I HA 0.686 4.856 4.170 -0.001 0.000 0.293 462 I C -0.253 175.803 176.117 -0.102 0.000 0.992 462 I CA -1.671 59.505 61.300 -0.206 0.000 1.149 462 I CB 1.573 39.503 38.000 -0.117 0.000 1.315 462 I HN 0.062 nan 8.210 nan 0.000 0.446 463 I N 3.943 124.480 120.570 -0.055 0.000 2.460 463 I HA 0.404 4.574 4.170 -0.001 0.000 0.298 463 I C -0.210 175.956 176.117 0.082 0.000 0.989 463 I CA -0.714 60.590 61.300 0.007 0.000 1.173 463 I CB 1.538 39.546 38.000 0.013 0.000 1.338 463 I HN 0.818 nan 8.210 nan 0.000 0.456 464 Y N 5.416 125.682 120.300 -0.056 0.000 2.231 464 Y HA 0.132 4.682 4.550 -0.000 0.000 0.294 464 Y C 1.667 177.535 175.900 -0.053 0.000 1.120 464 Y CA 1.082 59.161 58.100 -0.035 0.000 1.141 464 Y CB 0.134 38.557 38.460 -0.062 0.000 1.022 464 Y HN 0.783 nan 8.280 nan 0.000 0.523 465 R N -0.646 119.731 120.500 -0.204 0.000 3.922 465 R HA -0.240 4.100 4.340 -0.001 0.000 0.447 465 R C -0.432 175.623 176.300 -0.407 0.000 1.035 465 R CA 1.266 57.214 56.100 -0.254 0.000 1.289 465 R CB -2.076 28.138 30.300 -0.142 0.000 1.906 465 R HN 0.389 nan 8.270 nan 0.000 0.540 466 D N 0.315 120.240 120.400 -0.792 0.000 2.908 466 D HA 0.172 4.811 4.640 -0.001 0.000 0.361 466 D C -0.997 174.990 176.300 -0.522 0.000 1.416 466 D CA -0.402 53.205 54.000 -0.655 0.000 0.796 466 D CB 0.382 40.819 40.800 -0.605 0.000 1.185 466 D HN 0.031 nan 8.370 nan 0.000 0.451 467 L N 2.152 123.239 121.223 -0.226 0.000 2.360 467 L HA 0.380 4.719 4.340 -0.001 0.000 0.276 467 L C -0.168 176.459 176.870 -0.405 0.000 1.121 467 L CA 0.599 55.442 54.840 0.004 0.000 0.845 467 L CB -0.052 42.098 42.059 0.152 0.000 1.143 467 L HN 0.154 nan 8.230 nan 0.000 0.452 468 K N 2.986 123.089 120.400 -0.495 0.000 2.607 468 K HA 0.300 4.620 4.320 -0.001 0.000 0.287 468 K C 0.034 176.419 176.600 -0.358 0.000 0.996 468 K CA -0.955 54.714 56.287 -1.031 0.000 0.876 468 K CB 0.668 32.581 32.500 -0.977 0.000 1.496 468 K HN 0.396 nan 8.250 nan 0.000 0.415 469 L N 0.535 121.683 121.223 -0.125 0.000 2.127 469 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 469 L C 1.283 178.155 176.870 0.002 0.000 1.089 469 L CA 1.430 56.292 54.840 0.036 0.000 0.757 469 L CB -0.441 41.704 42.059 0.142 0.000 0.899 469 L HN 0.726 nan 8.230 nan 0.000 0.434 470 D N -0.188 120.196 120.400 -0.026 0.000 2.263 470 D HA -0.140 4.500 4.640 -0.001 0.000 0.208 470 D C 1.607 177.857 176.300 -0.084 0.000 0.971 470 D CA 0.917 54.891 54.000 -0.044 0.000 0.867 470 D CB -0.120 40.650 40.800 -0.050 0.000 0.929 470 D HN 0.260 nan 8.370 nan 0.000 0.492 471 N N -0.487 118.156 118.700 -0.094 0.000 2.236 471 N HA 0.021 4.761 4.740 -0.001 0.000 0.196 471 N C -0.196 175.278 175.510 -0.059 0.000 1.114 471 N CA -0.002 52.992 53.050 -0.094 0.000 0.859 471 N CB 1.424 39.862 38.487 -0.081 0.000 0.982 471 N HN 0.038 nan 8.380 nan 0.000 0.493 472 V N 1.498 121.393 119.914 -0.032 0.000 2.555 472 V HA 0.717 4.836 4.120 -0.001 0.000 0.302 472 V C -0.751 175.352 176.094 0.015 0.000 1.038 472 V CA -0.605 61.691 62.300 -0.007 0.000 0.887 472 V CB 1.467 33.289 31.823 -0.001 0.000 0.991 472 V HN 0.099 nan 8.190 nan 0.000 0.434 473 M N 5.457 125.074 119.600 0.027 0.000 2.843 473 M HA 0.650 5.130 4.480 -0.001 0.000 0.273 473 M C -1.950 174.383 176.300 0.054 0.000 1.286 473 M CA -0.944 54.387 55.300 0.052 0.000 0.807 473 M CB 2.273 34.901 32.600 0.047 0.000 1.684 473 M HN 0.400 nan 8.290 nan 0.000 0.458 474 L N 1.780 123.047 121.223 0.074 0.000 2.325 474 L HA 0.482 4.822 4.340 -0.001 0.000 0.278 474 L C -0.371 176.545 176.870 0.077 0.000 1.023 474 L CA -0.862 54.023 54.840 0.075 0.000 0.811 474 L CB 1.436 43.514 42.059 0.032 0.000 1.249 474 L HN 0.764 nan 8.230 nan 0.000 0.431 475 D N 0.399 120.857 120.400 0.097 0.000 2.398 475 D HA 0.036 4.676 4.640 -0.001 0.000 0.264 475 D C 1.064 177.395 176.300 0.051 0.000 1.263 475 D CA -0.195 53.844 54.000 0.065 0.000 1.037 475 D CB 0.374 41.230 40.800 0.094 0.000 1.101 475 D HN 0.497 nan 8.370 nan 0.000 0.551 476 S N -0.833 114.887 115.700 0.033 0.000 2.402 476 S HA -0.168 4.302 4.470 -0.001 0.000 0.229 476 S C 1.312 175.910 174.600 -0.004 0.000 1.021 476 S CA 0.659 58.870 58.200 0.018 0.000 0.974 476 S CB -0.455 62.755 63.200 0.016 0.000 0.800 476 S HN 0.546 nan 8.310 nan 0.000 0.484 477 E N 1.337 121.548 120.200 0.018 0.000 2.358 477 E HA 0.141 4.491 4.350 -0.001 0.000 0.195 477 E C 1.521 178.038 176.600 -0.138 0.000 1.010 477 E CA 0.713 57.090 56.400 -0.037 0.000 0.856 477 E CB -0.705 29.028 29.700 0.055 0.000 0.795 477 E HN 0.727 nan 8.360 nan 0.000 0.504 478 G N 1.411 110.173 108.800 -0.062 0.000 2.144 478 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 478 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 478 G C 0.070 174.995 174.900 0.043 0.000 0.988 478 G CA -0.167 44.903 45.100 -0.050 0.000 0.659 478 G HN 0.273 nan 8.290 nan 0.000 0.522 479 H N -0.526 118.678 119.070 0.222 0.000 2.546 479 H HA 0.498 5.054 4.556 -0.001 0.000 0.365 479 H C 0.982 176.470 175.328 0.267 0.000 1.220 479 H CA -0.087 56.160 56.048 0.332 0.000 1.386 479 H CB 1.066 31.032 29.762 0.340 0.000 1.510 479 H HN 0.213 nan 8.280 nan 0.000 0.591 480 I N 1.838 122.662 120.570 0.423 0.000 2.519 480 I HA 0.056 4.225 4.170 -0.001 0.000 0.287 480 I C 0.166 176.453 176.117 0.283 0.000 1.047 480 I CA -0.063 61.389 61.300 0.254 0.000 1.381 480 I CB 0.384 38.452 38.000 0.113 0.000 1.417 480 I HN 0.134 nan 8.210 nan 0.000 0.540 481 K N 7.364 127.865 120.400 0.167 0.000 2.507 481 K HA 0.522 4.842 4.320 -0.001 0.000 0.252 481 K C -0.991 175.664 176.600 0.092 0.000 0.943 481 K CA -0.550 55.821 56.287 0.140 0.000 0.808 481 K CB 2.139 34.701 32.500 0.103 0.000 1.142 481 K HN 0.432 nan 8.250 nan 0.000 0.426 482 I N 2.135 122.763 120.570 0.096 0.000 2.365 482 I HA 0.370 4.540 4.170 -0.001 0.000 0.291 482 I C 0.310 176.431 176.117 0.005 0.000 1.004 482 I CA -0.366 60.932 61.300 -0.003 0.000 1.311 482 I CB 1.571 39.510 38.000 -0.102 0.000 1.401 482 I HN 0.573 nan 8.210 nan 0.000 0.491 483 A N 3.935 126.676 122.820 -0.130 0.000 2.386 483 A HA 0.698 5.018 4.320 -0.001 0.000 0.308 483 A C -0.698 176.647 177.584 -0.397 0.000 1.128 483 A CA -0.412 51.539 52.037 -0.144 0.000 0.789 483 A CB 1.165 20.144 19.000 -0.035 0.000 1.325 483 A HN 0.741 nan 8.150 nan 0.000 0.437 484 D N -1.203 119.009 120.400 -0.314 0.000 4.520 484 D HA -0.139 4.501 4.640 -0.001 0.000 0.245 484 D C -0.985 175.093 176.300 -0.370 0.000 1.068 484 D CA 0.694 54.553 54.000 -0.236 0.000 1.211 484 D CB -1.276 39.420 40.800 -0.173 0.000 0.818 484 D HN 0.425 nan 8.370 nan 0.000 0.392 485 F N 0.338 120.337 119.950 0.083 0.000 2.837 485 F HA 0.395 4.922 4.527 -0.001 0.000 0.298 485 F C 2.076 177.880 175.800 0.006 0.000 1.161 485 F CA 0.034 58.103 58.000 0.116 0.000 1.353 485 F CB 1.047 40.098 39.000 0.085 0.000 0.951 485 F HN 0.341 nan 8.300 nan 0.000 0.508 486 G N -0.380 108.453 108.800 0.056 0.000 3.181 486 G HA2 0.060 4.020 3.960 -0.001 0.000 0.219 486 G HA3 0.060 4.020 3.960 -0.001 0.000 0.219 486 G C 0.983 175.891 174.900 0.013 0.000 1.182 486 G CA 0.088 45.208 45.100 0.033 0.000 0.791 486 G HN 0.417 nan 8.290 nan 0.000 0.537 487 M N 0.026 119.608 119.600 -0.030 0.000 2.340 487 M HA 0.294 4.774 4.480 -0.001 0.000 0.345 487 M C 0.156 176.431 176.300 -0.042 0.000 1.008 487 M CA -0.286 54.979 55.300 -0.059 0.000 0.987 487 M CB 0.629 33.145 32.600 -0.140 0.000 1.598 487 M HN 0.016 nan 8.290 nan 0.000 0.569 488 C N 1.938 121.249 119.300 0.019 0.000 2.705 488 C HA 0.270 4.730 4.460 -0.001 0.000 0.382 488 C C 0.443 175.446 174.990 0.022 0.000 1.322 488 C CA 0.028 59.080 59.018 0.056 0.000 2.290 488 C CB 0.272 28.099 27.740 0.145 0.000 2.650 488 C HN 0.284 nan 8.230 nan 0.000 0.695 489 K N 1.474 121.876 120.400 0.003 0.000 2.507 489 K HA 0.371 4.690 4.320 -0.001 0.000 0.252 489 K C -0.618 175.933 176.600 -0.082 0.000 0.943 489 K CA -0.010 56.258 56.287 -0.033 0.000 0.808 489 K CB 0.780 33.259 32.500 -0.036 0.000 1.142 489 K HN 0.743 nan 8.250 nan 0.000 0.426 490 E N 2.057 122.201 120.200 -0.093 0.000 2.314 490 E HA 0.271 4.620 4.350 -0.001 0.000 0.262 490 E C -0.484 175.984 176.600 -0.219 0.000 1.093 490 E CA -0.463 55.844 56.400 -0.155 0.000 0.908 490 E CB 0.476 30.119 29.700 -0.095 0.000 1.091 490 E HN 0.713 nan 8.360 nan 0.000 0.425 491 N N 0.159 118.629 118.700 -0.382 0.000 2.776 491 N HA -0.154 4.586 4.740 -0.001 0.000 0.249 491 N C -1.008 174.285 175.510 -0.362 0.000 1.111 491 N CA -0.035 52.779 53.050 -0.394 0.000 0.711 491 N CB -0.708 37.746 38.487 -0.055 0.000 1.065 491 N HN 0.273 nan 8.380 nan 0.000 0.556 492 I N 0.610 120.860 120.570 -0.534 0.000 2.347 492 I HA 0.269 4.439 4.170 -0.001 0.000 0.283 492 I C 0.433 176.307 176.117 -0.405 0.000 1.058 492 I CA -0.284 60.827 61.300 -0.316 0.000 1.202 492 I CB -0.461 37.410 38.000 -0.215 0.000 1.386 492 I HN 0.192 nan 8.210 nan 0.000 0.475 493 W N 3.062 124.362 121.300 0.000 0.000 2.767 493 W HA 0.292 4.952 4.660 -0.001 0.000 0.375 493 W C 0.146 176.671 176.519 0.011 0.000 1.461 493 W CA -0.505 56.843 57.345 0.005 0.000 1.415 493 W CB 0.643 30.100 29.460 -0.005 0.000 1.581 493 W HN 0.297 nan 8.180 nan 0.000 0.672 494 D N 0.131 120.700 120.400 0.282 0.000 2.531 494 D HA 0.248 4.887 4.640 -0.001 0.000 0.239 494 D C 1.148 177.518 176.300 0.116 0.000 1.144 494 D CA 2.070 56.162 54.000 0.154 0.000 0.869 494 D CB 0.368 41.238 40.800 0.117 0.000 1.160 494 D HN 0.648 nan 8.370 nan 0.000 0.484 495 G N 1.322 110.174 108.800 0.086 0.000 2.284 495 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.247 495 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.247 495 G C 0.480 175.411 174.900 0.053 0.000 1.012 495 G CA 0.237 45.375 45.100 0.063 0.000 0.618 495 G HN 0.542 nan 8.290 nan 0.000 0.521 496 V N 2.273 122.226 119.914 0.066 0.000 2.811 496 V HA 0.595 4.715 4.120 -0.001 0.000 0.302 496 V C 0.895 176.981 176.094 -0.012 0.000 1.063 496 V CA 0.758 63.081 62.300 0.038 0.000 1.088 496 V CB 1.217 33.081 31.823 0.068 0.000 0.982 496 V HN 1.050 nan 8.190 nan 0.000 0.485 497 T N 0.199 114.721 114.554 -0.055 0.000 2.903 497 T HA 0.684 5.034 4.350 -0.001 0.000 0.299 497 T C -0.562 174.012 174.700 -0.209 0.000 1.093 497 T CA -0.617 61.404 62.100 -0.133 0.000 1.002 497 T CB 2.062 70.869 68.868 -0.101 0.000 1.127 497 T HN 0.736 nan 8.240 nan 0.000 0.488 498 T N 0.026 114.334 114.554 -0.410 0.000 2.864 498 T HA 0.773 5.123 4.350 -0.001 0.000 0.289 498 T C -1.433 172.888 174.700 -0.632 0.000 1.082 498 T CA -0.818 61.025 62.100 -0.428 0.000 1.009 498 T CB 1.453 70.095 68.868 -0.376 0.000 1.234 498 T HN 1.038 nan 8.240 nan 0.000 0.526 502 C N 2.599 121.882 119.300 -0.028 0.000 3.314 502 C HA 1.070 5.530 4.460 -0.001 0.000 0.344 502 C C 0.094 175.022 174.990 -0.104 0.000 1.461 502 C CA -0.534 58.506 59.018 0.036 0.000 1.249 502 C CB 1.225 28.983 27.740 0.031 0.000 1.632 502 C HN 2.234 nan 8.230 nan 0.000 0.452 503 G N 0.302 109.080 108.800 -0.036 0.000 2.587 503 G HA2 0.348 4.308 3.960 -0.001 0.000 0.686 503 G HA3 0.348 4.308 3.960 -0.001 0.000 0.686 503 G C -0.738 174.187 174.900 0.043 0.000 1.236 503 G CA -0.312 44.752 45.100 -0.060 0.000 0.820 503 G HN 1.461 nan 8.290 nan 0.000 0.645 504 T N 3.803 118.399 114.554 0.070 0.000 2.817 504 T HA 0.381 4.731 4.350 -0.001 0.000 0.295 504 T C -0.738 174.118 174.700 0.261 0.000 0.958 504 T CA 0.095 62.299 62.100 0.174 0.000 1.157 504 T CB 1.263 70.248 68.868 0.195 0.000 0.898 504 T HN 0.372 nan 8.240 nan 0.000 0.536 505 P HA -0.156 nan 4.420 nan 0.000 0.218 505 P C 0.802 178.275 177.300 0.288 0.000 1.152 505 P CA 1.199 64.503 63.100 0.340 0.000 0.857 505 P CB 0.105 31.962 31.700 0.261 0.000 0.787 506 D N -2.933 117.586 120.400 0.198 0.000 2.264 506 D HA -0.144 4.496 4.640 -0.001 0.000 0.208 506 D C 1.051 177.318 176.300 -0.054 0.000 0.966 506 D CA 1.043 55.051 54.000 0.013 0.000 0.864 506 D CB -0.434 40.237 40.800 -0.215 0.000 0.933 506 D HN 0.383 nan 8.370 nan 0.000 0.499 507 Y N -0.014 120.403 120.300 0.194 0.000 2.445 507 Y HA 0.259 4.809 4.550 -0.001 0.000 0.247 507 Y C 0.795 176.828 175.900 0.223 0.000 1.129 507 Y CA -0.800 57.439 58.100 0.230 0.000 1.251 507 Y CB 0.015 38.558 38.460 0.139 0.000 1.176 507 Y HN -0.073 nan 8.280 nan 0.000 0.522 508 I N -0.094 120.580 120.570 0.174 0.000 2.588 508 I HA 0.543 4.713 4.170 -0.001 0.000 0.283 508 I C 0.369 176.218 176.117 -0.448 0.000 1.119 508 I CA -0.667 60.540 61.300 -0.155 0.000 1.419 508 I CB 0.808 38.624 38.000 -0.306 0.000 1.394 508 I HN -0.012 nan 8.210 nan 0.000 0.562 509 A N 6.329 128.703 122.820 -0.743 0.000 2.304 509 A HA 0.537 4.857 4.320 -0.001 0.000 0.271 509 A C -1.511 175.447 177.584 -1.044 0.000 1.091 509 A CA -1.531 49.719 52.037 -1.312 0.000 0.812 509 A CB -0.032 18.427 19.000 -0.901 0.000 1.056 509 A HN 0.729 nan 8.150 nan 0.000 0.489 510 P HA -0.261 nan 4.420 nan 0.000 0.216 510 P C 1.362 178.372 177.300 -0.482 0.000 1.157 510 P CA 1.964 64.653 63.100 -0.685 0.000 0.880 510 P CB 0.061 31.417 31.700 -0.574 0.000 0.791 511 E N 0.193 120.138 120.200 -0.425 0.000 2.153 511 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 511 E C 2.101 178.506 176.600 -0.324 0.000 0.988 511 E CA 1.315 57.557 56.400 -0.263 0.000 0.811 511 E CB -1.365 28.250 29.700 -0.142 0.000 0.746 511 E HN 0.366 nan 8.360 nan 0.000 0.466 512 I N 0.918 121.147 120.570 -0.567 0.000 2.333 512 I HA -0.127 4.043 4.170 -0.001 0.000 0.246 512 I C 2.675 178.282 176.117 -0.851 0.000 1.106 512 I CA 0.940 61.789 61.300 -0.751 0.000 1.411 512 I CB -0.253 37.102 38.000 -1.075 0.000 1.082 512 I HN 0.105 nan 8.210 nan 0.000 0.420 513 I N 1.277 121.391 120.570 -0.762 0.000 2.454 513 I HA -0.012 4.158 4.170 -0.001 0.000 0.254 513 I C 1.924 177.933 176.117 -0.180 0.000 1.156 513 I CA 1.677 62.637 61.300 -0.567 0.000 1.433 513 I CB -0.590 36.952 38.000 -0.763 0.000 1.082 513 I HN 0.177 nan 8.210 nan 0.000 0.432 514 A N -0.879 121.845 122.820 -0.160 0.000 2.462 514 A HA 0.250 4.569 4.320 -0.001 0.000 0.261 514 A C 0.498 178.190 177.584 0.180 0.000 1.323 514 A CA -0.423 51.638 52.037 0.040 0.000 0.913 514 A CB -1.200 17.783 19.000 -0.029 0.000 1.028 514 A HN 0.565 nan 8.150 nan 0.000 0.511 515 Y N -1.047 119.274 120.300 0.035 0.000 3.875 515 Y HA -0.268 4.282 4.550 -0.001 0.000 0.216 515 Y C 0.770 176.707 175.900 0.061 0.000 1.148 515 Y CA 0.802 58.957 58.100 0.093 0.000 1.629 515 Y CB -2.152 36.374 38.460 0.110 0.000 1.506 515 Y HN 0.508 nan 8.280 nan 0.000 0.629 516 Q N 0.505 120.370 119.800 0.108 0.000 2.394 516 Q HA 0.282 4.622 4.340 -0.001 0.000 0.248 516 Q C -1.983 174.090 176.000 0.122 0.000 0.992 516 Q CA -1.684 54.174 55.803 0.092 0.000 0.888 516 Q CB 0.299 29.068 28.738 0.051 0.000 1.257 516 Q HN 0.101 nan 8.270 nan 0.000 0.462 517 P HA 0.161 nan 4.420 nan 0.000 0.280 517 P C -1.261 176.048 177.300 0.015 0.000 1.244 517 P CA -0.047 63.036 63.100 -0.027 0.000 0.784 517 P CB 0.239 31.912 31.700 -0.045 0.000 0.913 518 Y N -0.004 120.270 120.300 -0.043 0.000 2.581 518 Y HA 0.852 5.402 4.550 -0.001 0.000 0.345 518 Y C 0.288 176.169 175.900 -0.031 0.000 1.036 518 Y CA -1.134 56.938 58.100 -0.047 0.000 1.042 518 Y CB 0.666 39.070 38.460 -0.093 0.000 1.289 518 Y HN 0.489 nan 8.280 nan 0.000 0.471 519 G N 0.878 109.778 108.800 0.166 0.000 3.247 519 G HA2 0.218 4.178 3.960 -0.001 0.000 0.163 519 G HA3 0.218 4.178 3.960 -0.001 0.000 0.163 519 G C -0.017 174.992 174.900 0.181 0.000 1.206 519 G CA -0.588 44.575 45.100 0.105 0.000 0.918 519 G HN 0.831 nan 8.290 nan 0.000 0.625 520 K N -0.069 120.416 120.400 0.141 0.000 2.555 520 K HA 0.007 4.327 4.320 -0.001 0.000 0.193 520 K C 2.025 178.744 176.600 0.198 0.000 1.032 520 K CA 1.641 58.014 56.287 0.143 0.000 1.004 520 K CB -0.040 32.569 32.500 0.181 0.000 0.804 520 K HN 0.307 nan 8.250 nan 0.000 0.496 521 S N 1.397 117.231 115.700 0.224 0.000 2.419 521 S HA -0.154 4.315 4.470 -0.001 0.000 0.235 521 S C 2.175 176.904 174.600 0.214 0.000 1.019 521 S CA 1.110 59.467 58.200 0.261 0.000 0.982 521 S CB -0.868 62.438 63.200 0.177 0.000 0.789 521 S HN 0.346 nan 8.310 nan 0.000 0.490 522 V N -0.012 119.951 119.914 0.082 0.000 2.548 522 V HA -0.083 4.037 4.120 -0.001 0.000 0.249 522 V C 1.985 178.100 176.094 0.035 0.000 1.055 522 V CA 1.859 64.145 62.300 -0.025 0.000 1.065 522 V CB -0.995 30.651 31.823 -0.296 0.000 0.681 522 V HN 0.191 nan 8.190 nan 0.000 0.462 523 D N 0.224 120.587 120.400 -0.062 0.000 2.117 523 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 523 D C 1.828 178.005 176.300 -0.206 0.000 0.987 523 D CA 1.981 55.853 54.000 -0.212 0.000 0.829 523 D CB -0.387 40.135 40.800 -0.463 0.000 0.961 523 D HN 0.729 nan 8.370 nan 0.000 0.460 524 W N 0.535 121.952 121.300 0.195 0.000 2.402 524 W HA -0.058 4.601 4.660 -0.001 0.000 0.286 524 W C 2.387 179.092 176.519 0.309 0.000 1.221 524 W CA -0.262 57.218 57.345 0.224 0.000 1.257 524 W CB -0.455 29.092 29.460 0.145 0.000 1.120 524 W HN 0.070 nan 8.180 nan 0.000 0.551 525 W N 1.544 123.015 121.300 0.286 0.000 2.333 525 W HA -0.260 4.400 4.660 -0.001 0.000 0.316 525 W C 2.103 178.758 176.519 0.227 0.000 1.215 525 W CA 2.707 60.178 57.345 0.211 0.000 1.278 525 W CB -0.976 28.540 29.460 0.094 0.000 1.154 525 W HN -0.083 nan 8.180 nan 0.000 0.486 526 A N 0.266 123.354 122.820 0.446 0.000 1.902 526 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 526 A C 1.944 179.718 177.584 0.318 0.000 1.181 526 A CA 1.694 53.967 52.037 0.394 0.000 0.623 526 A CB -1.677 17.501 19.000 0.298 0.000 0.818 526 A HN 0.397 nan 8.150 nan 0.000 0.443 527 F N 1.244 121.278 119.950 0.139 0.000 2.120 527 F HA -0.132 4.394 4.527 -0.001 0.000 0.300 527 F C 2.300 178.196 175.800 0.161 0.000 1.095 527 F CA 1.631 59.725 58.000 0.158 0.000 1.249 527 F CB -0.624 38.503 39.000 0.212 0.000 0.995 527 F HN 0.213 nan 8.300 nan 0.000 0.480 528 G N -0.391 108.527 108.800 0.197 0.000 2.418 528 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 528 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 528 G C 1.746 176.575 174.900 -0.117 0.000 1.158 528 G CA 1.131 46.215 45.100 -0.026 0.000 0.771 528 G HN 0.350 nan 8.290 nan 0.000 0.545 529 V N 0.590 120.430 119.914 -0.122 0.000 2.307 529 V HA -0.077 4.043 4.120 -0.001 0.000 0.245 529 V C 2.688 178.811 176.094 0.048 0.000 1.045 529 V CA 1.571 63.811 62.300 -0.101 0.000 1.024 529 V CB -0.367 31.402 31.823 -0.090 0.000 0.651 529 V HN 0.385 nan 8.190 nan 0.000 0.449 530 L N -0.648 120.677 121.223 0.170 0.000 2.012 530 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 530 L C 2.363 179.257 176.870 0.040 0.000 1.073 530 L CA 1.682 56.633 54.840 0.186 0.000 0.748 530 L CB -0.263 41.892 42.059 0.160 0.000 0.891 530 L HN 0.329 nan 8.230 nan 0.000 0.431 531 L N -0.952 120.206 121.223 -0.109 0.000 1.994 531 L HA -0.281 4.058 4.340 -0.001 0.000 0.208 531 L C 2.340 179.184 176.870 -0.043 0.000 1.071 531 L CA 2.069 56.822 54.840 -0.144 0.000 0.745 531 L CB -1.127 40.726 42.059 -0.342 0.000 0.892 531 L HN 0.392 nan 8.230 nan 0.000 0.431 532 Y N 1.195 121.405 120.300 -0.151 0.000 2.114 532 Y HA -0.331 4.218 4.550 -0.001 0.000 0.282 532 Y C 2.511 178.347 175.900 -0.107 0.000 1.165 532 Y CA 2.510 60.530 58.100 -0.133 0.000 1.148 532 Y CB -0.210 38.136 38.460 -0.191 0.000 0.972 532 Y HN 0.594 nan 8.280 nan 0.000 0.504 533 E N 0.218 120.497 120.200 0.132 0.000 2.358 533 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 533 E C 1.930 178.499 176.600 -0.052 0.000 1.010 533 E CA 1.256 57.683 56.400 0.046 0.000 0.856 533 E CB -0.568 29.176 29.700 0.074 0.000 0.795 533 E HN 0.781 nan 8.360 nan 0.000 0.504 534 M N -0.695 118.907 119.600 0.004 0.000 2.506 534 M HA 0.121 4.600 4.480 -0.001 0.000 0.260 534 M C 1.447 177.758 176.300 0.019 0.000 1.104 534 M CA 0.657 55.980 55.300 0.038 0.000 1.112 534 M CB 0.130 32.936 32.600 0.343 0.000 1.401 534 M HN 0.033 nan 8.290 nan 0.000 0.473 535 L N 1.028 122.223 121.223 -0.047 0.000 2.202 535 L HA 0.320 4.659 4.340 -0.001 0.000 0.205 535 L C 2.577 179.327 176.870 -0.201 0.000 1.083 535 L CA 1.714 56.507 54.840 -0.079 0.000 0.790 535 L CB -0.593 41.389 42.059 -0.128 0.000 0.942 535 L HN 0.417 nan 8.230 nan 0.000 0.452 536 A N -2.046 120.558 122.820 -0.359 0.000 2.085 536 A HA 0.473 4.793 4.320 -0.001 0.000 0.208 536 A C 1.636 179.071 177.584 -0.248 0.000 1.191 536 A CA 0.694 52.494 52.037 -0.396 0.000 0.799 536 A CB -0.196 18.326 19.000 -0.797 0.000 0.877 536 A HN 0.522 nan 8.150 nan 0.000 0.473 537 G N -0.578 108.092 108.800 -0.217 0.000 2.143 537 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.249 537 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.249 537 G C -0.072 174.760 174.900 -0.113 0.000 0.981 537 G CA 0.550 45.544 45.100 -0.175 0.000 0.665 537 G HN 1.344 nan 8.290 nan 0.000 0.528 538 Q N -1.491 118.268 119.800 -0.068 0.000 2.534 538 Q HA 0.784 5.123 4.340 -0.001 0.000 0.290 538 Q C -0.156 175.882 176.000 0.062 0.000 0.991 538 Q CA -0.612 55.182 55.803 -0.014 0.000 0.783 538 Q CB 1.079 29.806 28.738 -0.019 0.000 1.470 538 Q HN 1.379 nan 8.270 nan 0.000 0.406 539 A N 1.628 124.443 122.820 -0.008 0.000 2.445 539 A HA 0.354 4.673 4.320 -0.001 0.000 0.242 539 A C -1.661 175.797 177.584 -0.210 0.000 1.075 539 A CA -0.914 51.072 52.037 -0.084 0.000 0.777 539 A CB -0.258 18.681 19.000 -0.101 0.000 1.013 539 A HN 0.715 nan 8.150 nan 0.000 0.493 540 P HA 0.096 nan 4.420 nan 0.000 0.231 540 P C -0.401 176.171 177.300 -1.214 0.000 1.168 540 P CA 0.878 63.217 63.100 -1.268 0.000 0.779 540 P CB 0.067 30.666 31.700 -1.835 0.000 0.844 541 F N -0.364 119.458 119.950 -0.214 0.000 2.565 541 F HA 0.528 5.055 4.527 -0.001 0.000 0.313 541 F C 0.341 176.099 175.800 -0.071 0.000 1.091 541 F CA -0.931 57.010 58.000 -0.099 0.000 0.915 541 F CB 2.068 41.060 39.000 -0.014 0.000 1.208 541 F HN -0.332 nan 8.300 nan 0.000 0.453 542 E N 0.261 120.537 120.200 0.127 0.000 2.367 542 E HA 0.799 5.148 4.350 -0.001 0.000 0.273 542 E C -0.875 175.752 176.600 0.044 0.000 0.903 542 E CA -1.186 55.243 56.400 0.049 0.000 0.764 542 E CB 2.970 32.670 29.700 -0.000 0.000 1.252 542 E HN 0.878 nan 8.360 nan 0.000 0.446 543 G N 0.951 109.758 108.800 0.013 0.000 2.702 543 G HA2 0.157 4.116 3.960 -0.001 0.000 0.296 543 G HA3 0.157 4.116 3.960 -0.001 0.000 0.296 543 G C 0.006 174.892 174.900 -0.024 0.000 1.463 543 G CA -0.682 44.413 45.100 -0.008 0.000 0.890 543 G HN 0.476 nan 8.290 nan 0.000 0.534 544 E N 0.357 120.541 120.200 -0.026 0.000 2.274 544 E HA 0.008 4.357 4.350 -0.001 0.000 0.194 544 E C 0.115 176.690 176.600 -0.041 0.000 0.996 544 E CA 1.031 57.414 56.400 -0.028 0.000 0.840 544 E CB 0.167 29.853 29.700 -0.023 0.000 0.772 544 E HN 0.638 nan 8.360 nan 0.000 0.491 545 D N -0.795 119.569 120.400 -0.061 0.000 2.599 545 D HA 0.088 4.727 4.640 -0.001 0.000 0.252 545 D C 0.534 176.738 176.300 -0.159 0.000 1.232 545 D CA -0.741 53.204 54.000 -0.091 0.000 0.819 545 D CB 0.998 41.753 40.800 -0.075 0.000 1.401 545 D HN -0.171 nan 8.370 nan 0.000 0.429 546 E N -0.161 119.893 120.200 -0.243 0.000 2.136 546 E HA -0.294 4.056 4.350 -0.001 0.000 0.208 546 E C 0.739 176.994 176.600 -0.574 0.000 1.035 546 E CA 2.122 58.213 56.400 -0.516 0.000 0.838 546 E CB 0.103 29.476 29.700 -0.546 0.000 0.748 546 E HN 0.409 nan 8.360 nan 0.000 0.459 547 D N 0.009 120.241 120.400 -0.281 0.000 2.104 547 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 547 D C 1.888 178.162 176.300 -0.043 0.000 0.994 547 D CA 0.997 54.929 54.000 -0.113 0.000 0.830 547 D CB -0.227 40.548 40.800 -0.040 0.000 0.959 547 D HN 0.290 nan 8.370 nan 0.000 0.452 548 E N 0.336 120.505 120.200 -0.052 0.000 2.077 548 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 548 E C 2.284 178.896 176.600 0.020 0.000 0.989 548 E CA 0.336 56.733 56.400 -0.005 0.000 0.800 548 E CB -0.329 29.364 29.700 -0.012 0.000 0.746 548 E HN 0.191 nan 8.360 nan 0.000 0.452 549 L N 0.666 121.871 121.223 -0.030 0.000 1.989 549 L HA -0.176 4.163 4.340 -0.001 0.000 0.211 549 L C 2.247 179.217 176.870 0.168 0.000 1.071 549 L CA 1.649 56.509 54.840 0.033 0.000 0.749 549 L CB -0.607 41.424 42.059 -0.047 0.000 0.890 549 L HN -0.037 nan 8.230 nan 0.000 0.431 550 F N -0.106 119.837 119.950 -0.012 0.000 2.171 550 F HA -0.187 4.340 4.527 -0.001 0.000 0.300 550 F C 2.735 178.498 175.800 -0.061 0.000 1.090 550 F CA 1.440 59.413 58.000 -0.045 0.000 1.293 550 F CB -1.251 37.748 39.000 -0.002 0.000 1.013 550 F HN 0.361 nan 8.300 nan 0.000 0.486 551 Q N -0.488 119.419 119.800 0.178 0.000 2.119 551 Q HA -0.165 4.174 4.340 -0.001 0.000 0.201 551 Q C 2.457 178.507 176.000 0.084 0.000 0.972 551 Q CA 1.595 57.459 55.803 0.101 0.000 0.847 551 Q CB -0.117 28.675 28.738 0.091 0.000 0.903 551 Q HN 0.306 nan 8.270 nan 0.000 0.433 552 S N 0.175 115.937 115.700 0.103 0.000 2.356 552 S HA -0.119 4.351 4.470 -0.001 0.000 0.223 552 S C 1.898 176.500 174.600 0.004 0.000 1.032 552 S CA 1.084 59.377 58.200 0.155 0.000 1.005 552 S CB -0.239 63.094 63.200 0.222 0.000 0.867 552 S HN 0.430 nan 8.310 nan 0.000 0.449 553 I N 1.294 121.700 120.570 -0.274 0.000 2.163 553 I HA -0.222 3.948 4.170 -0.001 0.000 0.243 553 I C 2.453 178.339 176.117 -0.386 0.000 1.085 553 I CA 1.166 62.020 61.300 -0.743 0.000 1.347 553 I CB -0.260 37.434 38.000 -0.511 0.000 1.044 553 I HN 0.349 nan 8.210 nan 0.000 0.408 554 M N -0.465 119.019 119.600 -0.193 0.000 2.254 554 M HA -0.122 4.358 4.480 -0.001 0.000 0.265 554 M C 1.903 178.173 176.300 -0.050 0.000 1.066 554 M CA 1.759 56.982 55.300 -0.129 0.000 1.123 554 M CB -0.856 31.698 32.600 -0.077 0.000 1.388 554 M HN 0.275 nan 8.290 nan 0.000 0.425 555 E N -2.004 118.196 120.200 0.000 0.000 2.280 555 E HA 0.064 4.414 4.350 -0.001 0.000 0.197 555 E C 0.522 177.135 176.600 0.022 0.000 0.913 555 E CA -0.080 56.327 56.400 0.010 0.000 0.995 555 E CB 0.472 30.189 29.700 0.029 0.000 0.991 555 E HN 0.307 nan 8.360 nan 0.000 0.484 556 H N 1.593 120.744 119.070 0.135 0.000 2.582 556 H HA 0.199 4.755 4.556 -0.001 0.000 0.345 556 H C -0.328 175.127 175.328 0.213 0.000 1.104 556 H CA -0.054 56.090 56.048 0.160 0.000 1.390 556 H CB 0.618 30.455 29.762 0.125 0.000 1.461 556 H HN 0.126 nan 8.280 nan 0.000 0.551 557 N N 0.870 119.736 118.700 0.275 0.000 2.441 557 N HA 0.035 4.774 4.740 -0.001 0.000 0.251 557 N C -0.451 175.115 175.510 0.093 0.000 1.242 557 N CA -0.406 52.767 53.050 0.205 0.000 0.898 557 N CB 0.935 39.531 38.487 0.181 0.000 1.100 557 N HN 0.171 nan 8.380 nan 0.000 0.443 558 V N 1.086 120.933 119.914 -0.111 0.000 2.546 558 V HA 0.358 4.478 4.120 -0.001 0.000 0.284 558 V C 0.449 176.273 176.094 -0.450 0.000 1.050 558 V CA -0.893 61.107 62.300 -0.500 0.000 0.981 558 V CB 1.011 32.262 31.823 -0.953 0.000 0.990 558 V HN 0.737 nan 8.190 nan 0.000 0.474 559 A N 4.717 127.323 122.820 -0.358 0.000 2.376 559 A HA 0.521 4.841 4.320 -0.001 0.000 0.298 559 A C -0.730 176.738 177.584 -0.194 0.000 1.271 559 A CA -0.118 51.812 52.037 -0.178 0.000 0.926 559 A CB -0.564 18.375 19.000 -0.101 0.000 1.141 559 A HN 0.700 nan 8.150 nan 0.000 0.539 560 Y N 3.559 123.898 120.300 0.064 0.000 2.454 560 Y HA 0.351 4.900 4.550 -0.001 0.000 0.345 560 Y C -1.660 174.242 175.900 0.004 0.000 0.970 560 Y CA -2.054 56.080 58.100 0.056 0.000 1.204 560 Y CB 0.121 38.606 38.460 0.042 0.000 1.122 560 Y HN 0.578 nan 8.280 nan 0.000 0.514 561 P HA -0.052 nan 4.420 nan 0.000 0.267 561 P C 0.845 178.170 177.300 0.042 0.000 1.195 561 P CA -0.153 62.965 63.100 0.029 0.000 0.773 561 P CB 1.014 32.697 31.700 -0.030 0.000 0.837 562 K N 0.929 121.343 120.400 0.023 0.000 2.148 562 K HA -0.072 4.248 4.320 -0.001 0.000 0.204 562 K C 1.632 178.236 176.600 0.007 0.000 1.050 562 K CA 1.546 57.844 56.287 0.018 0.000 0.942 562 K CB -0.706 31.802 32.500 0.012 0.000 0.724 562 K HN 0.611 nan 8.250 nan 0.000 0.446 563 S N -0.184 115.514 115.700 -0.004 0.000 2.660 563 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 563 S C 0.897 175.492 174.600 -0.009 0.000 0.966 563 S CA 0.023 58.216 58.200 -0.011 0.000 0.940 563 S CB -0.305 62.880 63.200 -0.024 0.000 0.773 563 S HN 0.162 nan 8.310 nan 0.000 0.535 564 M N 3.258 122.857 119.600 -0.002 0.000 2.180 564 M HA 0.327 4.807 4.480 -0.001 0.000 0.350 564 M C 0.264 176.569 176.300 0.008 0.000 1.125 564 M CA -0.417 54.882 55.300 -0.001 0.000 1.031 564 M CB 1.501 34.101 32.600 -0.000 0.000 1.623 564 M HN 0.402 nan 8.290 nan 0.000 0.451 565 S N 3.787 119.503 115.700 0.026 0.000 2.576 565 S HA 0.077 4.547 4.470 -0.001 0.000 0.272 565 S C 0.924 175.536 174.600 0.022 0.000 1.352 565 S CA -0.184 58.037 58.200 0.036 0.000 1.021 565 S CB 0.924 64.166 63.200 0.071 0.000 0.887 565 S HN 0.941 nan 8.310 nan 0.000 0.542 566 K N 0.877 121.288 120.400 0.019 0.000 2.103 566 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 566 K C 1.893 178.503 176.600 0.017 0.000 1.048 566 K CA 1.960 58.248 56.287 0.001 0.000 0.930 566 K CB -0.211 32.292 32.500 0.005 0.000 0.716 566 K HN 0.768 nan 8.250 nan 0.000 0.444 567 E N -0.158 120.089 120.200 0.078 0.000 2.072 567 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 567 E C 1.779 178.475 176.600 0.160 0.000 0.982 567 E CA 1.113 57.614 56.400 0.168 0.000 0.803 567 E CB -0.099 29.737 29.700 0.226 0.000 0.755 567 E HN 0.371 nan 8.360 nan 0.000 0.453 568 A N 0.583 123.478 122.820 0.125 0.000 1.877 568 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 568 A C 2.466 179.906 177.584 -0.240 0.000 1.186 568 A CA 1.461 53.417 52.037 -0.135 0.000 0.620 568 A CB -0.849 18.161 19.000 0.016 0.000 0.822 568 A HN 0.146 nan 8.150 nan 0.000 0.443 569 V N -0.058 119.740 119.914 -0.194 0.000 2.332 569 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 569 V C 3.043 178.920 176.094 -0.362 0.000 1.055 569 V CA 1.999 64.055 62.300 -0.406 0.000 1.038 569 V CB -1.275 30.299 31.823 -0.414 0.000 0.651 569 V HN 0.631 nan 8.190 nan 0.000 0.450 570 A N -0.443 122.280 122.820 -0.162 0.000 1.902 570 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 570 A C 2.256 179.810 177.584 -0.050 0.000 1.181 570 A CA 2.124 54.133 52.037 -0.046 0.000 0.623 570 A CB -0.457 18.602 19.000 0.099 0.000 0.818 570 A HN 0.515 nan 8.150 nan 0.000 0.443 571 I N 0.295 120.751 120.570 -0.190 0.000 2.193 571 I HA -0.150 4.019 4.170 -0.001 0.000 0.240 571 I C 0.980 176.938 176.117 -0.264 0.000 1.084 571 I CA 1.131 62.155 61.300 -0.460 0.000 1.365 571 I CB -0.060 37.437 38.000 -0.838 0.000 1.064 571 I HN 0.508 nan 8.210 nan 0.000 0.410 572 C N 1.628 120.780 119.300 -0.247 0.000 2.305 572 C HA 0.468 4.928 4.460 -0.001 0.000 0.378 572 C C 0.639 175.641 174.990 0.019 0.000 1.047 572 C CA -0.330 58.638 59.018 -0.085 0.000 1.385 572 C CB -0.759 26.961 27.740 -0.033 0.000 1.825 572 C HN 0.661 nan 8.230 nan 0.000 0.508 573 K N 1.139 121.543 120.400 0.005 0.000 1.705 573 K HA 0.036 4.355 4.320 -0.001 0.000 0.115 573 K C 1.770 178.399 176.600 0.049 0.000 2.452 573 K CA 0.701 57.018 56.287 0.050 0.000 1.135 573 K CB -1.180 31.280 32.500 -0.066 0.000 2.729 573 K HN 0.489 nan 8.250 nan 0.000 0.376 574 G N 1.583 110.396 108.800 0.021 0.000 2.443 574 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.219 574 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.219 574 G C 1.225 176.167 174.900 0.070 0.000 1.131 574 G CA 0.880 46.010 45.100 0.050 0.000 0.775 574 G HN 0.159 nan 8.290 nan 0.000 0.547 575 L N -0.506 120.748 121.223 0.053 0.000 2.209 575 L HA 0.284 4.623 4.340 -0.001 0.000 0.207 575 L C 2.198 179.100 176.870 0.054 0.000 1.094 575 L CA 0.444 55.354 54.840 0.116 0.000 0.790 575 L CB 0.014 42.168 42.059 0.158 0.000 0.932 575 L HN 0.165 nan 8.230 nan 0.000 0.447 576 M N -0.557 118.997 119.600 -0.076 0.000 2.738 576 M HA 0.126 4.605 4.480 -0.001 0.000 0.295 576 M C -0.093 176.283 176.300 0.127 0.000 1.266 576 M CA -0.066 55.043 55.300 -0.318 0.000 0.985 576 M CB 0.154 32.449 32.600 -0.510 0.000 1.365 576 M HN -0.049 nan 8.290 nan 0.000 0.492 577 T N 1.024 115.722 114.554 0.239 0.000 2.834 577 T HA 0.115 4.464 4.350 -0.001 0.000 0.298 577 T C 1.187 176.123 174.700 0.392 0.000 0.966 577 T CA 0.142 62.404 62.100 0.270 0.000 1.141 577 T CB 1.207 70.183 68.868 0.180 0.000 0.905 577 T HN 0.381 nan 8.240 nan 0.000 0.535 578 K N 1.604 122.210 120.400 0.344 0.000 2.057 578 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 578 K C 1.148 177.862 176.600 0.191 0.000 1.049 578 K CA 0.928 57.376 56.287 0.269 0.000 0.931 578 K CB -0.039 32.568 32.500 0.177 0.000 0.714 578 K HN 0.671 nan 8.250 nan 0.000 0.440 579 H N 2.401 121.528 119.070 0.095 0.000 2.878 579 H HA 0.037 4.593 4.556 -0.001 0.000 0.290 579 H C -1.858 173.522 175.328 0.087 0.000 1.065 579 H CA -1.804 54.282 56.048 0.062 0.000 1.477 579 H CB 1.141 30.936 29.762 0.054 0.000 1.484 579 H HN -0.026 nan 8.280 nan 0.000 0.504 580 P HA -0.141 nan 4.420 nan 0.000 0.216 580 P C 1.413 178.572 177.300 -0.236 0.000 1.150 580 P CA 1.556 64.617 63.100 -0.065 0.000 0.837 580 P CB -0.070 31.639 31.700 0.015 0.000 0.786 581 G N -0.349 108.058 108.800 -0.655 0.000 2.534 581 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 581 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 581 G C 1.560 176.217 174.900 -0.405 0.000 1.128 581 G CA 0.361 45.152 45.100 -0.515 0.000 0.784 581 G HN 0.313 nan 8.290 nan 0.000 0.542 582 K N -0.089 120.033 120.400 -0.464 0.000 2.387 582 K HA 0.185 4.505 4.320 -0.001 0.000 0.203 582 K C 0.960 177.546 176.600 -0.023 0.000 1.030 582 K CA -0.520 55.694 56.287 -0.122 0.000 1.099 582 K CB 0.274 32.791 32.500 0.029 0.000 0.863 582 K HN 0.349 nan 8.250 nan 0.000 0.529 583 R N 0.801 121.292 120.500 -0.014 0.000 2.457 583 R HA 0.203 4.543 4.340 -0.001 0.000 0.284 583 R C -0.517 175.811 176.300 0.046 0.000 1.024 583 R CA -0.779 55.362 56.100 0.068 0.000 1.025 583 R CB 0.644 31.039 30.300 0.158 0.000 1.063 583 R HN -0.094 nan 8.270 nan 0.000 0.493 584 L N 3.540 124.791 121.223 0.045 0.000 2.601 584 L HA 0.135 4.475 4.340 -0.001 0.000 0.277 584 L C 1.096 177.892 176.870 -0.124 0.000 1.219 584 L CA 2.324 57.154 54.840 -0.017 0.000 0.915 584 L CB 0.577 42.639 42.059 0.005 0.000 1.160 584 L HN 1.069 nan 8.230 nan 0.000 0.494 585 G N 2.258 110.891 108.800 -0.278 0.000 2.201 585 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.212 585 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.212 585 G C 0.685 175.402 174.900 -0.305 0.000 0.994 585 G CA 0.077 44.782 45.100 -0.659 0.000 0.644 585 G HN 0.751 nan 8.290 nan 0.000 0.508 586 C N 1.439 120.691 119.300 -0.080 0.000 3.230 586 C HA 0.605 5.065 4.460 -0.001 0.000 0.300 586 C C 2.121 177.122 174.990 0.018 0.000 1.292 586 C CA 0.044 59.085 59.018 0.039 0.000 1.707 586 C CB -0.507 27.278 27.740 0.075 0.000 2.181 586 C HN 0.912 nan 8.230 nan 0.000 0.655 587 G N 2.154 110.942 108.800 -0.020 0.000 2.732 587 G HA2 0.261 4.220 3.960 -0.001 0.000 0.244 587 G HA3 0.261 4.220 3.960 -0.001 0.000 0.244 587 G C -1.431 173.467 174.900 -0.004 0.000 1.226 587 G CA -0.250 44.841 45.100 -0.014 0.000 0.860 587 G HN 0.192 nan 8.290 nan 0.000 0.583 588 P HA 0.032 nan 4.420 nan 0.000 0.230 588 P C 0.782 178.069 177.300 -0.021 0.000 1.158 588 P CA 0.807 63.913 63.100 0.010 0.000 0.769 588 P CB 0.410 32.116 31.700 0.009 0.000 0.807 589 E N -0.849 119.323 120.200 -0.046 0.000 2.499 589 E HA 0.206 4.555 4.350 -0.001 0.000 0.207 589 E C 1.726 178.252 176.600 -0.124 0.000 1.034 589 E CA -0.112 56.238 56.400 -0.084 0.000 1.098 589 E CB -0.527 29.129 29.700 -0.073 0.000 1.148 589 E HN 0.157 nan 8.360 nan 0.000 0.447 590 G N 2.142 110.870 108.800 -0.119 0.000 2.446 590 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.217 590 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.217 590 G C 1.457 176.177 174.900 -0.299 0.000 1.168 590 G CA 1.138 46.127 45.100 -0.184 0.000 0.771 590 G HN 0.447 nan 8.290 nan 0.000 0.551 591 E N 0.185 120.181 120.200 -0.340 0.000 2.152 591 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 591 E C 2.339 178.553 176.600 -0.643 0.000 0.983 591 E CA 0.783 56.783 56.400 -0.668 0.000 0.818 591 E CB -0.325 28.747 29.700 -1.046 0.000 0.758 591 E HN 0.464 nan 8.360 nan 0.000 0.467 592 R N 0.798 121.051 120.500 -0.411 0.000 2.096 592 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 592 R C 1.403 177.581 176.300 -0.204 0.000 1.127 592 R CA 1.953 57.872 56.100 -0.303 0.000 0.968 592 R CB -0.107 30.072 30.300 -0.201 0.000 0.861 592 R HN 0.234 nan 8.270 nan 0.000 0.440 593 D N 0.391 120.691 120.400 -0.167 0.000 2.144 593 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 593 D C 1.949 178.255 176.300 0.010 0.000 0.984 593 D CA 1.255 55.215 54.000 -0.067 0.000 0.834 593 D CB -0.058 40.700 40.800 -0.071 0.000 0.955 593 D HN 0.357 nan 8.370 nan 0.000 0.465 594 I N 0.835 121.356 120.570 -0.082 0.000 2.233 594 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 594 I C 2.332 178.584 176.117 0.225 0.000 1.093 594 I CA 0.954 62.299 61.300 0.075 0.000 1.380 594 I CB 0.000 37.942 38.000 -0.097 0.000 1.067 594 I HN -0.146 nan 8.210 nan 0.000 0.413 595 K N 0.535 120.840 120.400 -0.159 0.000 2.147 595 K HA -0.159 4.161 4.320 -0.001 0.000 0.205 595 K C 1.375 178.096 176.600 0.201 0.000 1.049 595 K CA 1.187 57.287 56.287 -0.312 0.000 0.936 595 K CB -0.053 31.861 32.500 -0.977 0.000 0.722 595 K HN 0.364 nan 8.250 nan 0.000 0.446 596 E N -0.006 120.266 120.200 0.120 0.000 2.444 596 E HA -0.017 4.333 4.350 -0.001 0.000 0.191 596 E C -0.104 176.618 176.600 0.203 0.000 1.041 596 E CA -0.137 56.350 56.400 0.145 0.000 0.883 596 E CB 0.210 29.929 29.700 0.031 0.000 1.024 596 E HN 0.256 nan 8.360 nan 0.000 0.470 597 H N 0.224 119.448 119.070 0.257 0.000 2.652 597 H HA 0.172 4.727 4.556 -0.001 0.000 0.349 597 H C 1.050 176.512 175.328 0.223 0.000 1.099 597 H CA 0.342 56.528 56.048 0.231 0.000 1.417 597 H CB 1.509 31.439 29.762 0.281 0.000 1.457 597 H HN 0.084 nan 8.280 nan 0.000 0.568 598 A N 5.320 128.074 122.820 -0.111 0.000 1.958 598 A HA -0.272 4.047 4.320 -0.001 0.000 0.221 598 A C 2.104 179.774 177.584 0.144 0.000 1.178 598 A CA 1.559 53.587 52.037 -0.016 0.000 0.642 598 A CB -0.949 17.972 19.000 -0.132 0.000 0.816 598 A HN 0.780 nan 8.150 nan 0.000 0.453 599 F N -0.728 119.352 119.950 0.217 0.000 2.192 599 F HA -0.148 4.379 4.527 -0.000 0.000 0.301 599 F C 1.189 176.891 175.800 -0.163 0.000 1.079 599 F CA 1.379 59.350 58.000 -0.048 0.000 1.303 599 F CB -0.189 38.658 39.000 -0.256 0.000 1.024 599 F HN 0.203 nan 8.300 nan 0.000 0.494 600 F N 1.117 121.181 119.950 0.191 0.000 2.641 600 F HA 0.218 4.744 4.527 -0.001 0.000 0.302 600 F C 2.044 177.846 175.800 0.002 0.000 1.098 600 F CA -0.145 57.902 58.000 0.078 0.000 1.318 600 F CB -0.724 38.512 39.000 0.394 0.000 1.035 600 F HN -0.065 nan 8.300 nan 0.000 0.551 601 R N -0.201 120.316 120.500 0.030 0.000 2.154 601 R HA -0.249 4.091 4.340 -0.001 0.000 0.248 601 R C 0.816 176.979 176.300 -0.228 0.000 1.155 601 R CA 2.019 58.031 56.100 -0.147 0.000 0.979 601 R CB -1.290 28.805 30.300 -0.342 0.000 0.869 601 R HN 0.344 nan 8.270 nan 0.000 0.452 602 Y N 0.797 121.099 120.300 0.004 0.000 2.466 602 Y HA 0.280 4.830 4.550 -0.000 0.000 0.272 602 Y C 0.555 176.419 175.900 -0.060 0.000 1.169 602 Y CA -0.751 57.333 58.100 -0.027 0.000 1.285 602 Y CB 0.581 39.010 38.460 -0.052 0.000 1.078 602 Y HN -0.045 nan 8.280 nan 0.000 0.523 603 I N 1.491 122.067 120.570 0.010 0.000 2.312 603 I HA 0.020 4.190 4.170 -0.001 0.000 0.291 603 I C -0.155 175.843 176.117 -0.198 0.000 1.031 603 I CA -0.366 60.804 61.300 -0.217 0.000 1.293 603 I CB 0.656 38.291 38.000 -0.607 0.000 1.403 603 I HN 0.089 nan 8.210 nan 0.000 0.484 604 D N 6.286 126.620 120.400 -0.112 0.000 2.393 604 D HA 0.022 4.661 4.640 -0.001 0.000 0.232 604 D C 0.772 177.049 176.300 -0.038 0.000 1.192 604 D CA -0.254 53.740 54.000 -0.009 0.000 0.882 604 D CB 0.484 41.302 40.800 0.031 0.000 1.038 604 D HN 0.374 nan 8.370 nan 0.000 0.499 605 W N 2.622 123.938 121.300 0.027 0.000 2.342 605 W HA -0.094 4.566 4.660 -0.000 0.000 0.297 605 W C 2.103 178.647 176.519 0.043 0.000 1.213 605 W CA 0.413 57.772 57.345 0.022 0.000 1.251 605 W CB 0.073 29.546 29.460 0.021 0.000 1.136 605 W HN 0.496 nan 8.180 nan 0.000 0.526 606 E N 0.561 120.906 120.200 0.241 0.000 2.072 606 E HA -0.187 4.162 4.350 -0.001 0.000 0.190 606 E C 2.011 178.677 176.600 0.110 0.000 0.982 606 E CA 1.499 57.995 56.400 0.160 0.000 0.803 606 E CB -0.422 29.349 29.700 0.119 0.000 0.755 606 E HN 0.443 nan 8.360 nan 0.000 0.453 607 K N 1.012 121.462 120.400 0.083 0.000 2.228 607 K HA -0.055 4.265 4.320 -0.001 0.000 0.202 607 K C 2.202 178.841 176.600 0.066 0.000 1.051 607 K CA 0.511 56.835 56.287 0.062 0.000 0.960 607 K CB -0.123 32.406 32.500 0.050 0.000 0.743 607 K HN -0.012 nan 8.250 nan 0.000 0.458 608 L N 2.399 123.651 121.223 0.047 0.000 2.046 608 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 608 L C 2.438 179.411 176.870 0.172 0.000 1.077 608 L CA 1.890 56.750 54.840 0.033 0.000 0.747 608 L CB -0.434 41.533 42.059 -0.155 0.000 0.896 608 L HN 0.371 nan 8.230 nan 0.000 0.432 609 E N -0.553 119.767 120.200 0.201 0.000 2.204 609 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 609 E C 1.776 178.395 176.600 0.032 0.000 0.990 609 E CA 0.854 57.387 56.400 0.222 0.000 0.821 609 E CB 0.011 29.826 29.700 0.192 0.000 0.750 609 E HN 0.472 nan 8.360 nan 0.000 0.477 610 R N 0.285 120.804 120.500 0.032 0.000 2.335 610 R HA 0.085 4.424 4.340 -0.001 0.000 0.223 610 R C 0.006 176.288 176.300 -0.031 0.000 0.940 610 R CA 0.206 56.293 56.100 -0.021 0.000 1.086 610 R CB 0.079 30.383 30.300 0.005 0.000 1.073 610 R HN 0.053 nan 8.270 nan 0.000 0.504 611 K N 0.272 120.661 120.400 -0.018 0.000 2.975 611 K HA -0.239 4.081 4.320 -0.001 0.000 0.257 611 K C -0.110 176.546 176.600 0.093 0.000 1.005 611 K CA 1.040 57.306 56.287 -0.035 0.000 0.738 611 K CB -1.021 31.325 32.500 -0.256 0.000 1.236 611 K HN 0.391 nan 8.250 nan 0.000 0.483 612 E N 0.178 120.432 120.200 0.089 0.000 2.437 612 E HA 0.114 4.463 4.350 -0.001 0.000 0.189 612 E C -0.005 176.657 176.600 0.104 0.000 1.054 612 E CA 0.153 56.602 56.400 0.083 0.000 0.874 612 E CB 0.263 29.994 29.700 0.051 0.000 1.011 612 E HN 0.358 nan 8.360 nan 0.000 0.474 613 I N 1.314 121.988 120.570 0.172 0.000 2.406 613 I HA 0.133 4.303 4.170 -0.001 0.000 0.290 613 I C 0.093 176.352 176.117 0.237 0.000 0.999 613 I CA -0.782 60.626 61.300 0.180 0.000 1.124 613 I CB 1.700 39.822 38.000 0.203 0.000 1.289 613 I HN -0.073 nan 8.210 nan 0.000 0.441 614 Q N 6.787 126.618 119.800 0.051 0.000 2.313 614 Q HA 0.261 4.600 4.340 -0.001 0.000 0.266 614 Q C -2.254 173.531 176.000 -0.359 0.000 0.989 614 Q CA -1.502 54.251 55.803 -0.084 0.000 0.890 614 Q CB 1.065 29.732 28.738 -0.118 0.000 1.200 614 Q HN 0.294 nan 8.270 nan 0.000 0.396 615 P HA 0.035 nan 4.420 nan 0.000 0.269 615 P C -2.168 174.615 177.300 -0.863 0.000 1.215 615 P CA -0.913 61.561 63.100 -1.045 0.000 0.780 615 P CB 0.290 31.570 31.700 -0.700 0.000 0.898 616 P HA 0.012 nan 4.420 nan 0.000 0.241 616 P C -0.634 176.412 177.300 -0.423 0.000 1.191 616 P CA 0.931 63.506 63.100 -0.875 0.000 0.771 616 P CB 0.195 30.977 31.700 -1.530 0.000 0.929 617 Y N -0.077 119.965 120.300 -0.430 0.000 2.442 617 Y HA 0.457 5.007 4.550 0.001 0.000 0.330 617 Y C -0.964 174.828 175.900 -0.180 0.000 1.100 617 Y CA -1.471 56.502 58.100 -0.211 0.000 1.034 617 Y CB 1.580 39.977 38.460 -0.104 0.000 1.285 617 Y HN -0.379 nan 8.280 nan 0.000 0.440 618 K N 7.975 127.913 120.400 -0.770 0.000 2.211 618 K HA 0.555 4.875 4.320 -0.001 0.000 0.275 618 K C -2.809 173.248 176.600 -0.905 0.000 1.024 618 K CA -1.929 53.987 56.287 -0.618 0.000 0.887 618 K CB 1.025 33.305 32.500 -0.367 0.000 1.084 618 K HN 0.379 nan 8.250 nan 0.000 0.463 619 P HA 0.163 nan 4.420 nan 0.000 0.277 619 P C -1.478 175.806 177.300 -0.028 0.000 1.240 619 P CA -0.538 62.523 63.100 -0.065 0.000 0.798 619 P CB 0.854 32.667 31.700 0.188 0.000 0.979 620 K N 1.262 121.714 120.400 0.087 0.000 2.156 620 K HA 0.664 4.983 4.320 -0.001 0.000 0.271 620 K C -0.373 176.285 176.600 0.096 0.000 0.995 620 K CA -0.621 55.706 56.287 0.068 0.000 0.890 620 K CB 0.830 33.376 32.500 0.076 0.000 1.073 620 K HN 0.548 nan 8.250 nan 0.000 0.454 652 D N 6.244 126.663 120.400 0.032 0.000 2.357 652 D HA 0.062 4.702 4.640 -0.001 0.000 0.265 652 D C 0.890 177.182 176.300 -0.013 0.000 1.334 652 D CA 0.397 54.392 54.000 -0.009 0.000 0.984 652 D CB 0.927 41.694 40.800 -0.055 0.000 1.077 652 D HN 0.331 nan 8.370 nan 0.000 0.514 653 Q N 1.630 121.451 119.800 0.036 0.000 2.432 653 Q HA -0.055 4.285 4.340 -0.001 0.000 0.205 653 Q C 1.663 177.696 176.000 0.055 0.000 0.945 653 Q CA 0.403 56.268 55.803 0.103 0.000 0.924 653 Q CB 0.038 28.839 28.738 0.105 0.000 1.016 653 Q HN 0.571 nan 8.270 nan 0.000 0.503 654 S N 0.171 115.857 115.700 -0.024 0.000 2.561 654 S HA -0.011 4.459 4.470 -0.001 0.000 0.225 654 S C 1.429 175.945 174.600 -0.140 0.000 0.977 654 S CA 0.164 58.340 58.200 -0.039 0.000 0.926 654 S CB 0.124 63.306 63.200 -0.030 0.000 0.769 654 S HN 0.125 nan 8.310 nan 0.000 0.533 655 E N 1.004 120.995 120.200 -0.350 0.000 2.265 655 E HA -0.020 4.329 4.350 -0.001 0.000 0.196 655 E C -0.245 175.885 176.600 -0.785 0.000 0.996 655 E CA 0.776 56.756 56.400 -0.700 0.000 0.832 655 E CB -0.166 28.844 29.700 -1.150 0.000 0.756 655 E HN 0.778 nan 8.360 nan 0.000 0.491 656 F N 0.466 120.424 119.950 0.013 0.000 2.881 656 F HA 0.278 4.805 4.527 -0.001 0.000 0.343 656 F C 0.547 176.408 175.800 0.101 0.000 1.233 656 F CA -0.665 57.355 58.000 0.032 0.000 1.262 656 F CB 0.188 39.130 39.000 -0.096 0.000 0.980 656 F HN -0.312 nan 8.300 nan 0.000 0.506 657 E N 0.738 121.034 120.200 0.160 0.000 2.414 657 E HA 0.236 4.585 4.350 -0.001 0.000 0.263 657 E C 1.175 177.884 176.600 0.182 0.000 1.000 657 E CA 0.570 57.059 56.400 0.147 0.000 0.914 657 E CB 0.702 30.449 29.700 0.079 0.000 0.948 657 E HN 0.645 nan 8.360 nan 0.000 0.444 658 G N 4.039 112.945 108.800 0.177 0.000 2.379 658 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.297 658 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.297 658 G C 0.053 175.078 174.900 0.209 0.000 1.004 658 G CA 0.700 45.902 45.100 0.170 0.000 0.921 658 G HN 0.519 nan 8.290 nan 0.000 0.511 662 V N 4.248 123.552 119.914 -1.016 0.000 2.531 662 V HA 0.353 4.473 4.120 -0.001 0.000 0.301 662 V C -0.691 174.688 176.094 -1.191 0.000 1.034 662 V CA -0.909 60.894 62.300 -0.828 0.000 0.865 662 V CB 1.638 33.183 31.823 -0.463 0.000 0.995 662 V HN 0.693 nan 8.190 nan 0.000 0.424 663 N N 2.948 121.234 118.700 -0.689 0.000 2.399 663 N HA 0.087 4.827 4.740 -0.001 0.000 0.259 663 N C 1.198 176.625 175.510 -0.138 0.000 1.160 663 N CA 0.369 53.275 53.050 -0.240 0.000 0.946 663 N CB 1.326 39.932 38.487 0.198 0.000 1.156 663 N HN 0.683 nan 8.380 nan 0.000 0.489 664 S N 3.556 119.185 115.700 -0.118 0.000 2.356 664 S HA -0.143 4.327 4.470 -0.001 0.000 0.223 664 S C 1.063 175.694 174.600 0.051 0.000 1.032 664 S CA 1.053 59.228 58.200 -0.041 0.000 1.005 664 S CB -0.220 62.960 63.200 -0.033 0.000 0.867 664 S HN 0.730 nan 8.310 nan 0.000 0.449 665 E N 0.675 120.923 120.200 0.079 0.000 2.516 665 E HA 0.070 4.420 4.350 -0.001 0.000 0.199 665 E C -0.100 176.565 176.600 0.110 0.000 1.069 665 E CA -0.233 56.214 56.400 0.078 0.000 0.876 665 E CB -0.256 29.478 29.700 0.056 0.000 0.843 665 E HN 0.494 nan 8.360 nan 0.000 0.530 666 F N 1.825 121.801 119.950 0.043 0.000 2.602 666 F HA 0.041 4.567 4.527 -0.001 0.000 0.385 666 F C -0.046 175.813 175.800 0.097 0.000 1.063 666 F CA -0.266 57.792 58.000 0.097 0.000 1.233 666 F CB 0.410 39.517 39.000 0.179 0.000 1.067 666 F HN -0.083 nan 8.300 nan 0.000 0.564 667 L N 7.399 128.393 121.223 -0.382 0.000 2.280 667 L HA 0.382 4.721 4.340 -0.001 0.000 0.287 667 L C -0.632 176.087 176.870 -0.251 0.000 1.023 667 L CA -0.428 54.290 54.840 -0.203 0.000 0.819 667 L CB 0.885 42.828 42.059 -0.192 0.000 1.212 667 L HN 0.521 nan 8.230 nan 0.000 0.420 668 K N 5.432 125.881 120.400 0.083 0.000 2.295 668 K HA 0.334 4.653 4.320 -0.001 0.000 0.270 668 K C -1.719 174.913 176.600 0.054 0.000 1.011 668 K CA -1.117 55.278 56.287 0.181 0.000 0.953 668 K CB 0.016 32.662 32.500 0.243 0.000 0.956 668 K HN 0.538 nan 8.250 nan 0.000 0.477 669 P HA 0.000 nan 4.420 nan 0.000 0.216 669 P CA 0.000 63.116 63.100 0.027 0.000 0.800 669 P CB 0.000 31.724 31.700 0.041 0.000 0.726