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 2e3p_1_A DATA FIRST_RESID 364 DATA SEQUENCE THRFVQKVEE MVQNHMTYSL QDVGGDANWQ LVVEEGEMKV YRREVEENGI DATA SEQUENCE VLDPLKATHA VKGVTGHEVC NYFWNVDVRN DWETTIENFH VVETLADNAI DATA SEQUENCE IIYQTHKRVW PASQRDVLYL SVIRKIPALT ENDPETWIVC NFSVDHDSAP DATA SEQUENCE LNNRCVRAKI NVAMICQTLV SPPEGNQEIS RDNILCKITY VANVNPGGWA DATA SEQUENCE PASVLRAVAK REYPKFLKRF TSYVQEKTAG KPILF 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 364 T HA 0.000 nan 4.350 nan 0.000 0.228 364 T C 0.000 174.694 174.700 -0.010 0.000 1.109 364 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 364 T CB 0.000 68.878 68.868 0.016 0.000 0.612 365 H N 1.931 121.055 119.070 0.090 0.000 2.730 365 H HA 0.555 5.111 4.556 -0.000 0.000 0.376 365 H C 1.768 177.156 175.328 0.099 0.000 1.299 365 H CA -0.129 55.986 56.048 0.112 0.000 1.447 365 H CB 0.695 30.558 29.762 0.168 0.000 1.493 365 H HN 0.229 nan 8.280 nan 0.000 0.619 366 R N -0.004 120.629 120.500 0.221 0.000 2.235 366 R HA -0.041 4.298 4.340 -0.000 0.000 0.213 366 R C 0.158 176.412 176.300 -0.077 0.000 1.059 366 R CA 1.174 57.268 56.100 -0.010 0.000 0.997 366 R CB -0.166 30.056 30.300 -0.130 0.000 0.884 366 R HN 0.512 nan 8.270 nan 0.000 0.462 367 F N 0.376 120.524 119.950 0.330 0.000 2.693 367 F HA 0.193 4.720 4.527 -0.000 0.000 0.303 367 F C 1.862 177.777 175.800 0.192 0.000 1.097 367 F CA -0.351 57.840 58.000 0.319 0.000 1.330 367 F CB 0.563 39.830 39.000 0.445 0.000 1.067 367 F HN -0.236 nan 8.300 nan 0.000 0.565 368 V N 0.112 120.011 119.914 -0.025 0.000 2.282 368 V HA -0.375 3.744 4.120 -0.000 0.000 0.249 368 V C 2.542 178.662 176.094 0.045 0.000 1.057 368 V CA 2.418 64.647 62.300 -0.117 0.000 1.032 368 V CB -0.519 31.138 31.823 -0.277 0.000 0.645 368 V HN 0.427 nan 8.190 nan 0.000 0.447 369 Q N -0.221 119.602 119.800 0.038 0.000 2.084 369 Q HA -0.288 4.051 4.340 -0.000 0.000 0.202 369 Q C 2.281 178.328 176.000 0.078 0.000 0.978 369 Q CA 2.076 57.904 55.803 0.040 0.000 0.844 369 Q CB -0.075 28.672 28.738 0.015 0.000 0.898 369 Q HN 0.518 nan 8.270 nan 0.000 0.426 370 K N -0.200 120.294 120.400 0.156 0.000 2.057 370 K HA -0.088 4.231 4.320 -0.000 0.000 0.206 370 K C 1.799 178.460 176.600 0.100 0.000 1.050 370 K CA 1.351 57.735 56.287 0.162 0.000 0.935 370 K CB -0.468 32.259 32.500 0.379 0.000 0.715 370 K HN 0.128 nan 8.250 nan 0.000 0.439 371 V N 1.076 121.158 119.914 0.280 0.000 2.287 371 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 371 V C 2.370 178.535 176.094 0.117 0.000 1.053 371 V CA 2.319 64.787 62.300 0.281 0.000 1.027 371 V CB -0.590 31.468 31.823 0.392 0.000 0.646 371 V HN 0.504 nan 8.190 nan 0.000 0.447 372 E N 0.381 120.632 120.200 0.085 0.000 2.077 372 E HA -0.257 4.092 4.350 -0.000 0.000 0.193 372 E C 2.222 178.826 176.600 0.006 0.000 0.989 372 E CA 1.835 58.259 56.400 0.040 0.000 0.800 372 E CB -0.326 29.389 29.700 0.024 0.000 0.746 372 E HN 0.668 nan 8.360 nan 0.000 0.452 373 E N -0.621 119.569 120.200 -0.016 0.000 2.038 373 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 373 E C 1.836 178.382 176.600 -0.090 0.000 1.000 373 E CA 1.701 58.071 56.400 -0.050 0.000 0.803 373 E CB -0.056 29.608 29.700 -0.059 0.000 0.750 373 E HN 0.299 nan 8.360 nan 0.000 0.448 374 M N 0.344 119.844 119.600 -0.167 0.000 2.132 374 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 374 M C 2.470 178.764 176.300 -0.010 0.000 1.065 374 M CA 0.817 55.988 55.300 -0.216 0.000 1.122 374 M CB -0.881 31.396 32.600 -0.538 0.000 1.365 374 M HN 0.087 nan 8.290 nan 0.000 0.411 375 V N 0.544 120.499 119.914 0.068 0.000 2.295 375 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 375 V C 2.634 178.777 176.094 0.081 0.000 1.049 375 V CA 1.509 63.889 62.300 0.135 0.000 1.024 375 V CB -0.713 31.175 31.823 0.108 0.000 0.648 375 V HN 0.449 nan 8.190 nan 0.000 0.447 376 Q N -0.230 119.584 119.800 0.023 0.000 2.167 376 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 376 Q C 2.142 178.134 176.000 -0.014 0.000 0.970 376 Q CA 1.043 56.844 55.803 -0.004 0.000 0.855 376 Q CB -0.609 28.118 28.738 -0.019 0.000 0.911 376 Q HN 0.608 nan 8.270 nan 0.000 0.438 377 N N 0.186 118.877 118.700 -0.016 0.000 2.166 377 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 377 N C 1.594 177.110 175.510 0.009 0.000 1.019 377 N CA 1.046 54.107 53.050 0.018 0.000 0.856 377 N CB -0.324 38.138 38.487 -0.043 0.000 0.993 377 N HN 0.487 nan 8.380 nan 0.000 0.426 378 H N -0.468 118.636 119.070 0.056 0.000 2.357 378 H HA 0.080 4.636 4.556 -0.000 0.000 0.301 378 H C 1.740 177.072 175.328 0.006 0.000 1.082 378 H CA 1.096 57.171 56.048 0.045 0.000 1.342 378 H CB 0.171 29.956 29.762 0.038 0.000 1.389 378 H HN 0.067 nan 8.280 nan 0.000 0.511 379 M N -0.021 119.636 119.600 0.096 0.000 2.213 379 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 379 M C 1.972 178.226 176.300 -0.075 0.000 1.062 379 M CA 1.296 56.601 55.300 0.009 0.000 1.105 379 M CB -0.849 31.744 32.600 -0.011 0.000 1.385 379 M HN 0.250 nan 8.290 nan 0.000 0.417 380 T N -0.832 113.627 114.554 -0.159 0.000 2.851 380 T HA -0.070 4.280 4.350 -0.000 0.000 0.262 380 T C 1.404 175.825 174.700 -0.465 0.000 1.043 380 T CA 1.251 63.106 62.100 -0.407 0.000 1.140 380 T CB -0.124 68.338 68.868 -0.677 0.000 0.872 380 T HN 0.309 nan 8.240 nan 0.000 0.446 381 Y N 0.137 120.424 120.300 -0.022 0.000 2.535 381 Y HA 0.372 4.922 4.550 -0.000 0.000 0.264 381 Y C 2.590 178.480 175.900 -0.018 0.000 1.087 381 Y CA -0.266 57.819 58.100 -0.025 0.000 1.285 381 Y CB 0.148 38.588 38.460 -0.034 0.000 1.200 381 Y HN 0.043 nan 8.280 nan 0.000 0.514 382 S N 0.103 115.892 115.700 0.149 0.000 2.527 382 S HA 0.063 4.533 4.470 -0.000 0.000 0.222 382 S C 1.498 176.103 174.600 0.009 0.000 0.985 382 S CA 0.615 58.881 58.200 0.111 0.000 0.921 382 S CB -0.147 63.197 63.200 0.240 0.000 0.772 382 S HN 0.328 nan 8.310 nan 0.000 0.529 383 L N 1.212 122.430 121.223 -0.008 0.000 2.592 383 L HA 0.172 4.511 4.340 -0.000 0.000 0.227 383 L C 0.651 177.475 176.870 -0.078 0.000 1.127 383 L CA 0.077 54.891 54.840 -0.044 0.000 0.884 383 L CB -0.136 41.904 42.059 -0.030 0.000 1.065 383 L HN 0.237 nan 8.230 nan 0.000 0.457 384 Q N 0.684 120.433 119.800 -0.085 0.000 2.394 384 Q HA 0.071 4.411 4.340 -0.000 0.000 0.248 384 Q C -0.616 175.271 176.000 -0.189 0.000 0.992 384 Q CA -0.346 55.394 55.803 -0.105 0.000 0.888 384 Q CB 0.806 29.509 28.738 -0.058 0.000 1.257 384 Q HN 0.082 nan 8.270 nan 0.000 0.462 385 D N 1.173 121.468 120.400 -0.174 0.000 2.425 385 D HA 0.022 4.662 4.640 -0.000 0.000 0.247 385 D C 0.806 176.891 176.300 -0.358 0.000 1.147 385 D CA 0.141 54.004 54.000 -0.229 0.000 0.879 385 D CB 1.046 41.759 40.800 -0.146 0.000 1.179 385 D HN 0.403 nan 8.370 nan 0.000 0.456 386 V N -0.127 119.459 119.914 -0.548 0.000 3.562 386 V HA 0.278 4.398 4.120 -0.000 0.000 0.270 386 V C 1.827 177.566 176.094 -0.593 0.000 1.418 386 V CA 0.736 62.567 62.300 -0.781 0.000 1.033 386 V CB 0.149 31.109 31.823 -1.439 0.000 0.820 386 V HN 0.497 nan 8.190 nan 0.000 0.441 387 G N 1.587 110.083 108.800 -0.508 0.000 2.450 387 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.220 387 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.220 387 G C 1.214 176.090 174.900 -0.040 0.000 1.130 387 G CA 0.991 45.979 45.100 -0.188 0.000 0.760 387 G HN 0.906 nan 8.290 nan 0.000 0.557 388 G N -0.588 108.171 108.800 -0.069 0.000 3.820 388 G HA2 0.331 4.291 3.960 -0.000 0.000 0.293 388 G HA3 0.331 4.291 3.960 -0.000 0.000 0.293 388 G C -0.709 174.192 174.900 0.001 0.000 1.152 388 G CA -0.219 44.873 45.100 -0.014 0.000 0.921 388 G HN 0.241 nan 8.290 nan 0.000 0.544 389 D N 0.517 120.928 120.400 0.018 0.000 2.308 389 D HA 0.473 5.113 4.640 -0.000 0.000 0.242 389 D C 1.183 177.575 176.300 0.154 0.000 1.059 389 D CA -0.387 53.671 54.000 0.097 0.000 0.830 389 D CB 2.109 42.998 40.800 0.148 0.000 1.161 389 D HN 0.012 nan 8.370 nan 0.000 0.494 390 A N 4.042 126.931 122.820 0.114 0.000 2.015 390 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 390 A C 1.676 179.311 177.584 0.086 0.000 1.163 390 A CA 1.092 53.183 52.037 0.090 0.000 0.646 390 A CB -0.347 18.687 19.000 0.056 0.000 0.806 390 A HN 0.733 nan 8.150 nan 0.000 0.448 391 N N -2.124 116.633 118.700 0.096 0.000 2.409 391 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 391 N C -0.499 174.950 175.510 -0.101 0.000 1.032 391 N CA 0.082 53.120 53.050 -0.021 0.000 0.898 391 N CB 0.030 38.471 38.487 -0.077 0.000 0.971 391 N HN 0.613 nan 8.380 nan 0.000 0.441 392 W N 1.654 122.959 121.300 0.007 0.000 2.390 392 W HA 0.378 5.037 4.660 -0.001 0.000 0.312 392 W C 0.069 176.645 176.519 0.096 0.000 1.123 392 W CA -0.492 56.873 57.345 0.034 0.000 1.202 392 W CB 0.830 30.270 29.460 -0.033 0.000 1.251 392 W HN -0.150 nan 8.180 nan 0.000 0.511 393 Q N 2.652 122.643 119.800 0.319 0.000 2.333 393 Q HA 0.405 4.744 4.340 -0.000 0.000 0.267 393 Q C -1.006 175.167 176.000 0.289 0.000 1.012 393 Q CA -1.227 54.721 55.803 0.241 0.000 0.824 393 Q CB 1.585 30.390 28.738 0.112 0.000 1.290 393 Q HN 0.484 nan 8.270 nan 0.000 0.449 394 L N 5.039 126.386 121.223 0.206 0.000 2.500 394 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 394 L C 0.058 176.913 176.870 -0.026 0.000 1.149 394 L CA 0.663 55.489 54.840 -0.023 0.000 0.897 394 L CB 0.881 42.891 42.059 -0.082 0.000 1.178 394 L HN 0.736 nan 8.230 nan 0.000 0.473 395 V N 5.274 125.156 119.914 -0.054 0.000 2.331 395 V HA 0.109 4.229 4.120 -0.000 0.000 0.242 395 V C 0.487 176.555 176.094 -0.043 0.000 1.034 395 V CA 0.990 63.281 62.300 -0.015 0.000 1.027 395 V CB 0.248 32.083 31.823 0.020 0.000 0.667 395 V HN 0.587 nan 8.190 nan 0.000 0.457 396 V N -0.410 119.449 119.914 -0.092 0.000 3.012 396 V HA 0.507 4.627 4.120 -0.000 0.000 0.307 396 V C -1.600 174.404 176.094 -0.149 0.000 1.166 396 V CA -0.587 61.659 62.300 -0.090 0.000 0.974 396 V CB 2.289 34.081 31.823 -0.052 0.000 1.040 396 V HN 0.526 nan 8.190 nan 0.000 0.428 397 E N 3.900 124.025 120.200 -0.124 0.000 2.224 397 E HA 0.583 4.933 4.350 -0.000 0.000 0.265 397 E C -1.198 175.339 176.600 -0.105 0.000 0.878 397 E CA -0.454 55.864 56.400 -0.136 0.000 0.759 397 E CB 1.689 31.318 29.700 -0.118 0.000 1.164 397 E HN 0.737 nan 8.360 nan 0.000 0.414 398 E N 3.725 123.849 120.200 -0.126 0.000 2.302 398 E HA 0.415 4.765 4.350 -0.000 0.000 0.263 398 E C 0.182 176.711 176.600 -0.118 0.000 0.897 398 E CA 0.121 56.460 56.400 -0.101 0.000 0.809 398 E CB 1.040 30.687 29.700 -0.089 0.000 1.270 398 E HN 0.832 nan 8.360 nan 0.000 0.410 399 G N 4.312 113.067 108.800 -0.075 0.000 2.596 399 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.304 399 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.304 399 G C 0.588 175.448 174.900 -0.066 0.000 1.189 399 G CA 0.495 45.563 45.100 -0.053 0.000 0.986 399 G HN 0.625 nan 8.290 nan 0.000 0.548 400 E N 0.653 120.821 120.200 -0.054 0.000 2.479 400 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 400 E C 1.355 177.848 176.600 -0.179 0.000 1.049 400 E CA 0.056 56.440 56.400 -0.026 0.000 0.870 400 E CB 0.232 30.006 29.700 0.124 0.000 0.944 400 E HN 0.535 nan 8.360 nan 0.000 0.492 401 M N 1.544 120.873 119.600 -0.452 0.000 2.188 401 M HA 0.169 4.648 4.480 -0.000 0.000 0.357 401 M C -0.857 175.270 176.300 -0.289 0.000 1.204 401 M CA 0.102 55.049 55.300 -0.589 0.000 1.095 401 M CB 0.572 32.692 32.600 -0.799 0.000 1.604 401 M HN -0.327 nan 8.290 nan 0.000 0.464 402 K N 4.198 124.468 120.400 -0.217 0.000 2.471 402 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 402 K C -1.679 174.757 176.600 -0.274 0.000 0.938 402 K CA -0.819 55.305 56.287 -0.272 0.000 0.796 402 K CB 2.662 35.006 32.500 -0.259 0.000 1.161 402 K HN 0.487 nan 8.250 nan 0.000 0.425 403 V N 3.881 123.597 119.914 -0.331 0.000 2.409 403 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 403 V C -1.135 174.820 176.094 -0.232 0.000 1.020 403 V CA -0.854 61.350 62.300 -0.159 0.000 0.848 403 V CB 0.574 32.377 31.823 -0.033 0.000 0.990 403 V HN 0.611 nan 8.190 nan 0.000 0.430 404 Y N 3.281 123.651 120.300 0.116 0.000 2.509 404 Y HA 0.808 5.358 4.550 0.000 0.000 0.341 404 Y C 0.223 176.303 175.900 0.299 0.000 1.038 404 Y CA -0.896 57.334 58.100 0.216 0.000 1.089 404 Y CB 2.010 40.634 38.460 0.272 0.000 1.241 404 Y HN 0.546 nan 8.280 nan 0.000 0.468 405 R N 1.513 122.271 120.500 0.429 0.000 2.604 405 R HA 0.528 4.867 4.340 -0.000 0.000 0.281 405 R C -1.596 174.627 176.300 -0.129 0.000 1.020 405 R CA -0.969 55.225 56.100 0.157 0.000 0.899 405 R CB 1.730 32.068 30.300 0.064 0.000 1.205 405 R HN 0.854 nan 8.270 nan 0.000 0.450 406 R N 2.643 122.766 120.500 -0.629 0.000 2.255 406 R HA 0.179 4.518 4.340 -0.000 0.000 0.326 406 R C -0.790 175.278 176.300 -0.385 0.000 0.986 406 R CA -0.536 55.120 56.100 -0.741 0.000 0.847 406 R CB 1.099 30.592 30.300 -1.345 0.000 1.111 406 R HN 0.534 nan 8.270 nan 0.000 0.452 407 E N 3.878 123.933 120.200 -0.242 0.000 2.220 407 E HA 0.110 4.460 4.350 -0.000 0.000 0.272 407 E C -0.839 175.669 176.600 -0.153 0.000 1.099 407 E CA 0.007 56.316 56.400 -0.151 0.000 0.907 407 E CB 1.350 30.993 29.700 -0.095 0.000 1.022 407 E HN 0.250 nan 8.360 nan 0.000 0.428 408 V N 3.547 123.381 119.914 -0.133 0.000 2.524 408 V HA 0.137 4.257 4.120 -0.000 0.000 0.297 408 V C -0.409 175.640 176.094 -0.076 0.000 1.035 408 V CA -0.935 61.299 62.300 -0.110 0.000 0.867 408 V CB 1.858 33.605 31.823 -0.127 0.000 1.004 408 V HN 0.596 nan 8.190 nan 0.000 0.426 409 E N 2.998 123.164 120.200 -0.056 0.000 2.183 409 E HA 0.666 5.016 4.350 -0.000 0.000 0.271 409 E C -0.732 175.853 176.600 -0.025 0.000 0.919 409 E CA -0.715 55.662 56.400 -0.037 0.000 0.781 409 E CB 2.252 31.937 29.700 -0.026 0.000 1.140 409 E HN 0.662 nan 8.360 nan 0.000 0.402 410 E N 3.295 123.486 120.200 -0.016 0.000 2.182 410 E HA 0.232 4.582 4.350 -0.000 0.000 0.258 410 E C -0.722 175.885 176.600 0.012 0.000 0.879 410 E CA -0.739 55.657 56.400 -0.007 0.000 0.754 410 E CB 0.296 29.988 29.700 -0.013 0.000 1.162 410 E HN 0.590 nan 8.360 nan 0.000 0.419 411 N N 3.556 122.267 118.700 0.018 0.000 2.721 411 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 411 N C 0.644 176.193 175.510 0.064 0.000 1.072 411 N CA 1.522 54.592 53.050 0.034 0.000 0.710 411 N CB -1.396 37.109 38.487 0.030 0.000 0.993 411 N HN 0.978 nan 8.380 nan 0.000 0.547 412 G N -1.402 107.437 108.800 0.066 0.000 2.225 412 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.254 412 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.254 412 G C 0.129 175.081 174.900 0.086 0.000 0.988 412 G CA 0.338 45.508 45.100 0.116 0.000 0.625 412 G HN 0.482 nan 8.290 nan 0.000 0.527 413 I N 1.750 122.345 120.570 0.043 0.000 2.325 413 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 413 I C 0.704 176.794 176.117 -0.045 0.000 1.019 413 I CA -0.902 60.393 61.300 -0.009 0.000 1.302 413 I CB 1.739 39.746 38.000 0.012 0.000 1.401 413 I HN -0.108 nan 8.210 nan 0.000 0.485 414 V N 7.880 127.741 119.914 -0.089 0.000 2.439 414 V HA 0.077 4.197 4.120 -0.000 0.000 0.271 414 V C 0.955 177.012 176.094 -0.062 0.000 1.040 414 V CA 0.216 62.468 62.300 -0.081 0.000 1.002 414 V CB 0.915 32.675 31.823 -0.105 0.000 1.000 414 V HN 0.669 nan 8.190 nan 0.000 0.477 415 L N 2.033 123.224 121.223 -0.055 0.000 2.575 415 L HA 0.274 4.614 4.340 -0.000 0.000 0.228 415 L C 0.378 177.217 176.870 -0.052 0.000 1.075 415 L CA -0.200 54.613 54.840 -0.045 0.000 0.867 415 L CB -0.030 42.003 42.059 -0.043 0.000 1.097 415 L HN 0.546 nan 8.230 nan 0.000 0.485 416 D N 1.986 122.341 120.400 -0.075 0.000 7.440 416 D HA -0.131 4.509 4.640 -0.000 0.000 0.167 416 D C -2.206 174.036 176.300 -0.095 0.000 1.214 416 D CA 0.427 54.367 54.000 -0.099 0.000 0.876 416 D CB -0.518 40.247 40.800 -0.059 0.000 1.561 416 D HN 0.093 nan 8.370 nan 0.000 0.883 417 P HA 0.031 nan 4.420 nan 0.000 0.264 417 P C -0.063 177.235 177.300 -0.004 0.000 1.183 417 P CA -0.094 62.965 63.100 -0.068 0.000 0.763 417 P CB 0.552 32.171 31.700 -0.135 0.000 0.807 418 L N 3.425 124.705 121.223 0.095 0.000 2.365 418 L HA 0.639 4.979 4.340 -0.000 0.000 0.273 418 L C -0.445 176.558 176.870 0.221 0.000 1.000 418 L CA -0.550 54.356 54.840 0.109 0.000 0.819 418 L CB 1.625 43.501 42.059 -0.304 0.000 1.284 418 L HN 0.168 nan 8.230 nan 0.000 0.418 419 K N 4.115 124.707 120.400 0.319 0.000 2.535 419 K HA 0.841 5.160 4.320 -0.000 0.000 0.250 419 K C -1.818 174.930 176.600 0.246 0.000 0.948 419 K CA -0.433 55.946 56.287 0.154 0.000 0.796 419 K CB 1.905 34.305 32.500 -0.167 0.000 1.216 419 K HN 0.717 nan 8.250 nan 0.000 0.432 420 A N 1.933 124.894 122.820 0.234 0.000 2.380 420 A HA 0.764 5.084 4.320 -0.000 0.000 0.315 420 A C -0.789 176.903 177.584 0.181 0.000 1.101 420 A CA -0.664 51.505 52.037 0.220 0.000 0.771 420 A CB 1.539 20.652 19.000 0.188 0.000 1.287 420 A HN 0.751 nan 8.150 nan 0.000 0.436 421 T N -1.269 113.373 114.554 0.148 0.000 2.907 421 T HA 0.778 5.128 4.350 -0.000 0.000 0.292 421 T C -0.735 174.028 174.700 0.105 0.000 1.043 421 T CA -0.466 61.708 62.100 0.124 0.000 1.003 421 T CB 1.367 70.308 68.868 0.122 0.000 1.084 421 T HN 0.899 nan 8.240 nan 0.000 0.483 422 H N -0.492 118.583 119.070 0.009 0.000 3.037 422 H HA 0.607 5.162 4.556 -0.000 0.000 0.355 422 H C -1.709 173.607 175.328 -0.020 0.000 1.263 422 H CA -1.103 54.931 56.048 -0.023 0.000 1.129 422 H CB 1.911 31.639 29.762 -0.057 0.000 1.861 422 H HN 1.083 nan 8.280 nan 0.000 0.546 423 A N 3.173 126.167 122.820 0.290 0.000 2.375 423 A HA 0.498 4.818 4.320 -0.000 0.000 0.291 423 A C -1.434 176.113 177.584 -0.062 0.000 1.160 423 A CA -0.497 51.579 52.037 0.064 0.000 0.747 423 A CB 0.773 19.815 19.000 0.070 0.000 1.170 423 A HN 0.316 nan 8.150 nan 0.000 0.458 424 V N 3.589 123.384 119.914 -0.198 0.000 2.328 424 V HA 0.267 4.387 4.120 -0.000 0.000 0.278 424 V C 0.511 176.504 176.094 -0.168 0.000 1.021 424 V CA -0.692 61.436 62.300 -0.286 0.000 0.838 424 V CB 1.269 32.847 31.823 -0.407 0.000 0.999 424 V HN 0.904 nan 8.190 nan 0.000 0.447 425 K N 3.462 123.784 120.400 -0.130 0.000 2.401 425 K HA 0.381 4.701 4.320 -0.000 0.000 0.278 425 K C 1.142 177.670 176.600 -0.120 0.000 1.018 425 K CA 1.056 57.286 56.287 -0.096 0.000 0.981 425 K CB 0.393 32.851 32.500 -0.071 0.000 0.933 425 K HN 1.071 nan 8.250 nan 0.000 0.477 426 G N 1.721 110.459 108.800 -0.103 0.000 2.157 426 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 426 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 426 G C -0.307 174.497 174.900 -0.160 0.000 0.979 426 G CA 0.152 45.180 45.100 -0.119 0.000 0.650 426 G HN 0.898 nan 8.290 nan 0.000 0.529 427 V N -2.189 117.624 119.914 -0.167 0.000 3.040 427 V HA 0.980 5.100 4.120 -0.000 0.000 0.312 427 V C 0.208 176.206 176.094 -0.161 0.000 1.115 427 V CA 0.111 62.292 62.300 -0.200 0.000 0.998 427 V CB 1.708 33.387 31.823 -0.240 0.000 1.042 427 V HN 1.229 nan 8.190 nan 0.000 0.433 428 T N -0.513 113.933 114.554 -0.181 0.000 2.936 428 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 428 T C 1.275 175.942 174.700 -0.055 0.000 1.003 428 T CA 0.073 62.107 62.100 -0.109 0.000 1.005 428 T CB 1.305 70.077 68.868 -0.160 0.000 1.097 428 T HN 1.415 nan 8.240 nan 0.000 0.532 429 G N -0.915 107.907 108.800 0.036 0.000 2.422 429 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 429 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 429 G C 1.286 176.128 174.900 -0.096 0.000 1.146 429 G CA 1.033 46.179 45.100 0.077 0.000 0.769 429 G HN 1.034 nan 8.290 nan 0.000 0.547 430 H N 0.257 119.017 119.070 -0.518 0.000 2.353 430 H HA -0.033 4.522 4.556 -0.000 0.000 0.300 430 H C 2.564 177.573 175.328 -0.531 0.000 1.090 430 H CA 1.414 56.787 56.048 -1.125 0.000 1.327 430 H CB 0.211 29.409 29.762 -0.940 0.000 1.383 430 H HN 0.461 nan 8.280 nan 0.000 0.508 431 E N -0.160 119.927 120.200 -0.188 0.000 2.031 431 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 431 E C 2.446 179.126 176.600 0.133 0.000 0.994 431 E CA 1.212 57.578 56.400 -0.057 0.000 0.800 431 E CB 0.093 29.729 29.700 -0.106 0.000 0.752 431 E HN 0.241 nan 8.360 nan 0.000 0.447 432 V N 0.948 120.895 119.914 0.055 0.000 2.287 432 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 432 V C 2.431 178.752 176.094 0.378 0.000 1.053 432 V CA 1.681 64.076 62.300 0.158 0.000 1.027 432 V CB -0.435 31.436 31.823 0.080 0.000 0.646 432 V HN 0.495 nan 8.190 nan 0.000 0.447 433 C N -0.203 119.255 119.300 0.265 0.000 2.429 433 C HA -0.144 4.315 4.460 -0.000 0.000 0.277 433 C C 2.572 177.802 174.990 0.401 0.000 1.262 433 C CA 1.321 60.553 59.018 0.356 0.000 1.733 433 C CB -1.695 26.225 27.740 0.300 0.000 2.010 433 C HN 0.660 nan 8.230 nan 0.000 0.483 434 N N -0.587 118.261 118.700 0.247 0.000 2.061 434 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 434 N C 1.505 177.203 175.510 0.314 0.000 1.030 434 N CA 1.668 54.849 53.050 0.218 0.000 0.856 434 N CB -0.284 38.203 38.487 -0.001 0.000 1.023 434 N HN 0.574 nan 8.380 nan 0.000 0.424 435 Y N -0.353 120.158 120.300 0.351 0.000 2.293 435 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 435 Y C 2.009 178.308 175.900 0.665 0.000 1.137 435 Y CA 0.860 59.245 58.100 0.476 0.000 1.202 435 Y CB -0.269 38.415 38.460 0.373 0.000 0.990 435 Y HN 0.096 nan 8.280 nan 0.000 0.537 436 F N -1.409 118.901 119.950 0.600 0.000 2.234 436 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 436 F C 1.932 177.972 175.800 0.400 0.000 1.087 436 F CA 1.110 59.262 58.000 0.253 0.000 1.340 436 F CB -0.488 38.519 39.000 0.012 0.000 1.031 436 F HN 0.169 nan 8.300 nan 0.000 0.500 437 W N 1.027 122.451 121.300 0.206 0.000 2.576 437 W HA 0.077 4.737 4.660 -0.000 0.000 0.275 437 W C 0.744 177.297 176.519 0.057 0.000 1.241 437 W CA 0.474 57.863 57.345 0.074 0.000 1.328 437 W CB -0.449 29.102 29.460 0.152 0.000 1.092 437 W HN -0.172 nan 8.180 nan 0.000 0.586 438 N N 1.104 119.933 118.700 0.214 0.000 2.416 438 N HA -0.057 4.683 4.740 -0.000 0.000 0.271 438 N C 1.241 176.694 175.510 -0.094 0.000 1.245 438 N CA 0.773 53.836 53.050 0.022 0.000 0.940 438 N CB 1.097 39.658 38.487 0.124 0.000 1.175 438 N HN 0.135 nan 8.380 nan 0.000 0.483 439 V N 0.552 120.299 119.914 -0.279 0.000 2.720 439 V HA -0.130 3.990 4.120 -0.000 0.000 0.256 439 V C 1.115 177.221 176.094 0.020 0.000 1.082 439 V CA 1.528 63.735 62.300 -0.155 0.000 1.101 439 V CB -0.331 31.434 31.823 -0.096 0.000 0.693 439 V HN 0.410 nan 8.190 nan 0.000 0.479 440 D N 1.213 121.618 120.400 0.009 0.000 2.269 440 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 440 D C 1.917 178.264 176.300 0.079 0.000 0.963 440 D CA 1.800 55.827 54.000 0.044 0.000 0.864 440 D CB 0.226 41.046 40.800 0.032 0.000 0.936 440 D HN 0.694 nan 8.370 nan 0.000 0.505 441 V N -1.734 118.250 119.914 0.118 0.000 3.483 441 V HA 0.294 4.413 4.120 -0.000 0.000 0.301 441 V C 1.939 178.048 176.094 0.026 0.000 1.389 441 V CA -0.248 62.170 62.300 0.196 0.000 1.101 441 V CB 0.366 32.467 31.823 0.463 0.000 0.971 441 V HN -0.177 nan 8.190 nan 0.000 0.434 442 R N 2.441 122.860 120.500 -0.135 0.000 2.083 442 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 442 R C 1.769 177.626 176.300 -0.737 0.000 1.137 442 R CA 2.723 58.462 56.100 -0.602 0.000 0.951 442 R CB -1.011 28.911 30.300 -0.630 0.000 0.851 442 R HN 0.696 nan 8.270 nan 0.000 0.434 443 N N -0.204 118.313 118.700 -0.305 0.000 2.512 443 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 443 N C 0.485 175.864 175.510 -0.217 0.000 1.073 443 N CA 0.735 53.651 53.050 -0.225 0.000 0.911 443 N CB 0.067 38.517 38.487 -0.061 0.000 0.964 443 N HN 0.260 nan 8.380 nan 0.000 0.447 444 D N -0.289 119.973 120.400 -0.229 0.000 2.269 444 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 444 D C 1.413 177.569 176.300 -0.240 0.000 0.963 444 D CA 0.742 54.628 54.000 -0.190 0.000 0.864 444 D CB 0.031 40.730 40.800 -0.169 0.000 0.936 444 D HN 0.619 nan 8.370 nan 0.000 0.505 445 W N 0.155 121.280 121.300 -0.291 0.000 2.974 445 W HA 0.258 4.918 4.660 -0.000 0.000 0.250 445 W C 0.256 176.786 176.519 0.018 0.000 1.074 445 W CA -0.432 56.825 57.345 -0.148 0.000 1.410 445 W CB -0.048 29.349 29.460 -0.104 0.000 0.846 445 W HN -0.247 nan 8.180 nan 0.000 0.680 446 E N 2.896 122.769 120.200 -0.545 0.000 2.338 446 E HA 0.179 4.529 4.350 -0.000 0.000 0.272 446 E C 0.684 177.172 176.600 -0.188 0.000 1.029 446 E CA 1.025 57.152 56.400 -0.455 0.000 0.872 446 E CB 1.414 30.518 29.700 -0.993 0.000 1.015 446 E HN 0.128 nan 8.360 nan 0.000 0.417 447 T N -0.658 113.866 114.554 -0.049 0.000 3.111 447 T HA 0.057 4.407 4.350 -0.000 0.000 0.284 447 T C 0.920 175.606 174.700 -0.025 0.000 0.983 447 T CA 0.252 62.338 62.100 -0.023 0.000 0.900 447 T CB -0.178 68.713 68.868 0.037 0.000 1.132 447 T HN 0.423 nan 8.240 nan 0.000 0.531 448 T N -0.515 114.015 114.554 -0.039 0.000 3.054 448 T HA 0.474 4.823 4.350 -0.000 0.000 0.255 448 T C 0.369 175.070 174.700 0.003 0.000 1.035 448 T CA -0.524 61.589 62.100 0.022 0.000 0.941 448 T CB -0.171 68.737 68.868 0.066 0.000 1.026 448 T HN 0.505 nan 8.240 nan 0.000 0.533 449 I N 0.937 121.415 120.570 -0.153 0.000 2.525 449 I HA 0.394 4.564 4.170 -0.000 0.000 0.301 449 I C 0.872 176.902 176.117 -0.144 0.000 0.992 449 I CA -0.776 60.355 61.300 -0.282 0.000 1.162 449 I CB 1.888 39.692 38.000 -0.326 0.000 1.332 449 I HN -0.070 nan 8.210 nan 0.000 0.458 450 E N 3.795 123.916 120.200 -0.132 0.000 2.127 450 E HA 0.080 4.430 4.350 -0.000 0.000 0.191 450 E C -0.238 176.335 176.600 -0.046 0.000 0.964 450 E CA 0.562 56.924 56.400 -0.064 0.000 0.832 450 E CB 0.264 29.941 29.700 -0.038 0.000 0.790 450 E HN 0.533 nan 8.360 nan 0.000 0.465 451 N N -0.908 117.766 118.700 -0.043 0.000 2.504 451 N HA 0.277 5.017 4.740 -0.000 0.000 0.268 451 N C -1.786 173.764 175.510 0.067 0.000 1.184 451 N CA -0.589 52.459 53.050 -0.004 0.000 0.875 451 N CB 1.427 39.920 38.487 0.010 0.000 1.630 451 N HN -0.048 nan 8.380 nan 0.000 0.486 452 F N 0.029 119.929 119.950 -0.083 0.000 2.693 452 F HA 0.664 5.191 4.527 -0.000 0.000 0.309 452 F C -1.521 174.293 175.800 0.024 0.000 1.129 452 F CA -0.802 57.142 58.000 -0.093 0.000 0.948 452 F CB 1.492 40.360 39.000 -0.219 0.000 1.315 452 F HN 0.526 nan 8.300 nan 0.000 0.447 453 H N 0.025 119.062 119.070 -0.054 0.000 3.037 453 H HA 0.607 5.163 4.556 -0.000 0.000 0.355 453 H C -1.950 173.363 175.328 -0.024 0.000 1.263 453 H CA -1.089 54.849 56.048 -0.183 0.000 1.129 453 H CB 1.228 30.887 29.762 -0.172 0.000 1.861 453 H HN 0.721 nan 8.280 nan 0.000 0.546 454 V N 2.870 122.763 119.914 -0.035 0.000 2.439 454 V HA -0.040 4.080 4.120 -0.000 0.000 0.271 454 V C 1.504 177.542 176.094 -0.094 0.000 1.040 454 V CA -0.019 62.208 62.300 -0.122 0.000 1.002 454 V CB 0.903 32.666 31.823 -0.099 0.000 1.000 454 V HN 0.709 nan 8.190 nan 0.000 0.477 455 V N 4.026 123.797 119.914 -0.239 0.000 2.535 455 V HA 0.149 4.269 4.120 -0.000 0.000 0.246 455 V C 0.811 176.780 176.094 -0.208 0.000 1.045 455 V CA 1.697 63.851 62.300 -0.243 0.000 1.058 455 V CB 0.198 31.745 31.823 -0.460 0.000 0.689 455 V HN 1.005 nan 8.190 nan 0.000 0.461 456 E N -1.366 118.724 120.200 -0.182 0.000 2.378 456 E HA 0.286 4.636 4.350 -0.000 0.000 0.283 456 E C -1.382 175.182 176.600 -0.061 0.000 0.979 456 E CA -0.472 55.883 56.400 -0.075 0.000 0.795 456 E CB 1.972 31.676 29.700 0.006 0.000 1.221 456 E HN 0.155 nan 8.360 nan 0.000 0.428 457 T N 4.369 118.916 114.554 -0.011 0.000 2.749 457 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 457 T C 0.971 175.683 174.700 0.019 0.000 0.970 457 T CA -0.318 61.786 62.100 0.007 0.000 0.980 457 T CB 0.741 69.629 68.868 0.034 0.000 0.924 457 T HN 0.422 nan 8.240 nan 0.000 0.456 458 L N 1.883 123.090 121.223 -0.026 0.000 2.357 458 L HA 0.544 4.883 4.340 -0.000 0.000 0.211 458 L C 1.137 177.991 176.870 -0.027 0.000 1.075 458 L CA 0.170 54.958 54.840 -0.085 0.000 0.830 458 L CB 0.000 41.826 42.059 -0.388 0.000 0.996 458 L HN 0.700 nan 8.230 nan 0.000 0.467 459 A N -0.575 122.254 122.820 0.016 0.000 2.540 459 A HA 0.300 4.620 4.320 -0.000 0.000 0.291 459 A C -0.448 177.209 177.584 0.122 0.000 1.083 459 A CA -0.007 52.090 52.037 0.100 0.000 0.650 459 A CB 0.291 19.391 19.000 0.167 0.000 1.292 459 A HN 0.130 nan 8.150 nan 0.000 0.435 460 D N 0.266 120.735 120.400 0.114 0.000 2.265 460 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 460 D C 0.599 176.944 176.300 0.075 0.000 0.977 460 D CA 1.846 55.917 54.000 0.119 0.000 0.871 460 D CB -0.177 40.675 40.800 0.086 0.000 0.925 460 D HN 0.561 nan 8.370 nan 0.000 0.485 461 N N 0.273 118.977 118.700 0.007 0.000 2.177 461 N HA 0.232 4.972 4.740 -0.000 0.000 0.218 461 N C -0.571 174.923 175.510 -0.026 0.000 1.182 461 N CA -0.217 52.691 53.050 -0.237 0.000 0.882 461 N CB 0.702 39.075 38.487 -0.189 0.000 1.052 461 N HN 0.226 nan 8.380 nan 0.000 0.519 462 A N 0.957 123.916 122.820 0.232 0.000 2.437 462 A HA 0.690 5.010 4.320 -0.000 0.000 0.293 462 A C -0.740 176.932 177.584 0.148 0.000 1.038 462 A CA -0.855 51.309 52.037 0.211 0.000 0.708 462 A CB 0.948 19.948 19.000 0.000 0.000 1.251 462 A HN 0.352 nan 8.150 nan 0.000 0.409 463 I N -0.295 120.338 120.570 0.105 0.000 3.074 463 I HA 0.871 5.040 4.170 -0.000 0.000 0.310 463 I C -1.128 174.847 176.117 -0.236 0.000 1.153 463 I CA -1.285 59.968 61.300 -0.079 0.000 0.993 463 I CB 2.164 40.081 38.000 -0.137 0.000 1.237 463 I HN 0.586 nan 8.210 nan 0.000 0.443 464 I N 4.182 124.578 120.570 -0.290 0.000 2.433 464 I HA 0.665 4.835 4.170 -0.000 0.000 0.292 464 I C -1.257 174.586 176.117 -0.456 0.000 1.001 464 I CA -0.535 60.525 61.300 -0.400 0.000 1.119 464 I CB 1.588 39.390 38.000 -0.330 0.000 1.289 464 I HN 0.713 nan 8.210 nan 0.000 0.438 465 I N 7.355 127.531 120.570 -0.657 0.000 2.509 465 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 465 I C -2.019 173.774 176.117 -0.541 0.000 1.020 465 I CA -0.765 60.142 61.300 -0.655 0.000 1.088 465 I CB 1.587 39.087 38.000 -0.833 0.000 1.267 465 I HN 0.745 nan 8.210 nan 0.000 0.430 466 Y N 7.466 127.447 120.300 -0.532 0.000 2.341 466 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 466 Y C -0.877 174.911 175.900 -0.187 0.000 1.014 466 Y CA -0.196 57.689 58.100 -0.359 0.000 1.111 466 Y CB 1.037 39.224 38.460 -0.455 0.000 1.194 466 Y HN 0.679 nan 8.280 nan 0.000 0.462 467 Q N 3.208 122.551 119.800 -0.761 0.000 2.418 467 Q HA 0.610 4.950 4.340 -0.000 0.000 0.282 467 Q C -1.729 173.894 176.000 -0.629 0.000 1.044 467 Q CA -1.048 54.446 55.803 -0.515 0.000 0.813 467 Q CB 2.263 30.845 28.738 -0.259 0.000 1.428 467 Q HN 0.668 nan 8.270 nan 0.000 0.402 468 T N -1.061 113.255 114.554 -0.397 0.000 2.855 468 T HA 0.488 4.838 4.350 -0.000 0.000 0.281 468 T C -0.406 174.120 174.700 -0.289 0.000 1.007 468 T CA -0.667 61.287 62.100 -0.243 0.000 1.009 468 T CB 1.229 70.049 68.868 -0.079 0.000 0.983 468 T HN 0.549 nan 8.240 nan 0.000 0.455 469 H N 1.200 120.216 119.070 -0.089 0.000 2.496 469 H HA 0.356 4.912 4.556 -0.000 0.000 0.342 469 H C 0.368 175.669 175.328 -0.045 0.000 1.170 469 H CA -0.707 55.295 56.048 -0.076 0.000 1.274 469 H CB 1.266 30.974 29.762 -0.089 0.000 1.538 469 H HN 0.580 nan 8.280 nan 0.000 0.542 470 K N 1.880 122.322 120.400 0.070 0.000 2.524 470 K HA -0.057 4.263 4.320 -0.000 0.000 0.279 470 K C 0.802 177.438 176.600 0.060 0.000 0.993 470 K CA 0.225 56.540 56.287 0.047 0.000 1.030 470 K CB 0.830 33.351 32.500 0.035 0.000 0.891 470 K HN 0.264 nan 8.250 nan 0.000 0.488 471 R N 2.643 123.176 120.500 0.054 0.000 2.438 471 R HA 0.128 4.468 4.340 -0.000 0.000 0.287 471 R C -1.092 175.252 176.300 0.073 0.000 1.077 471 R CA -0.184 55.953 56.100 0.062 0.000 1.034 471 R CB 0.729 31.072 30.300 0.071 0.000 0.993 471 R HN 0.315 nan 8.270 nan 0.000 0.459 472 V N 6.277 126.231 119.914 0.066 0.000 2.326 472 V HA 0.131 4.251 4.120 -0.000 0.000 0.281 472 V C -0.124 176.043 176.094 0.121 0.000 1.015 472 V CA -1.010 61.343 62.300 0.089 0.000 0.823 472 V CB 0.955 32.797 31.823 0.033 0.000 1.009 472 V HN 0.803 nan 8.190 nan 0.000 0.436 473 W N 9.201 130.502 121.300 0.002 0.000 2.231 473 W HA 0.263 4.923 4.660 -0.000 0.000 0.341 473 W C -1.230 175.294 176.519 0.008 0.000 1.298 473 W CA -0.885 56.468 57.345 0.012 0.000 1.266 473 W CB 0.975 30.444 29.460 0.015 0.000 1.172 473 W HN 0.441 nan 8.180 nan 0.000 0.568 474 P HA 0.171 nan 4.420 nan 0.000 0.262 474 P C -0.308 176.750 177.300 -0.403 0.000 1.304 474 P CA 0.089 62.482 63.100 -1.179 0.000 0.859 474 P CB 0.055 30.911 31.700 -1.407 0.000 1.310 475 A N 0.973 123.658 122.820 -0.226 0.000 2.304 475 A HA 0.478 4.798 4.320 -0.000 0.000 0.271 475 A C 0.715 178.279 177.584 -0.033 0.000 1.091 475 A CA -0.199 51.777 52.037 -0.102 0.000 0.812 475 A CB 0.046 18.970 19.000 -0.128 0.000 1.056 475 A HN 0.270 nan 8.150 nan 0.000 0.489 476 S N 1.041 116.744 115.700 0.005 0.000 2.566 476 S HA 0.141 4.611 4.470 -0.000 0.000 0.280 476 S C 0.252 174.867 174.600 0.026 0.000 1.343 476 S CA -0.186 58.031 58.200 0.027 0.000 1.036 476 S CB 0.184 63.408 63.200 0.041 0.000 0.866 476 S HN 0.829 nan 8.310 nan 0.000 0.526 477 Q N 0.846 120.670 119.800 0.041 0.000 2.349 477 Q HA 0.092 4.432 4.340 -0.000 0.000 0.287 477 Q C -0.546 175.480 176.000 0.045 0.000 1.044 477 Q CA 0.162 55.992 55.803 0.046 0.000 0.918 477 Q CB 0.375 29.146 28.738 0.055 0.000 1.242 477 Q HN 0.543 nan 8.270 nan 0.000 0.405 478 R N 2.248 122.775 120.500 0.045 0.000 2.474 478 R HA 0.312 4.652 4.340 -0.000 0.000 0.295 478 R C -1.068 175.274 176.300 0.069 0.000 0.980 478 R CA -0.407 55.718 56.100 0.042 0.000 0.934 478 R CB 1.082 31.378 30.300 -0.007 0.000 1.101 478 R HN 0.718 nan 8.270 nan 0.000 0.469 479 D N 0.346 120.778 120.400 0.053 0.000 2.450 479 D HA 0.580 5.219 4.640 -0.000 0.000 0.238 479 D C -0.930 175.374 176.300 0.006 0.000 1.020 479 D CA -0.866 53.126 54.000 -0.014 0.000 1.010 479 D CB 1.357 42.135 40.800 -0.037 0.000 1.342 479 D HN 0.199 nan 8.370 nan 0.000 0.530 480 V N -2.586 117.280 119.914 -0.080 0.000 3.012 480 V HA 0.631 4.751 4.120 -0.000 0.000 0.307 480 V C -1.345 174.782 176.094 0.054 0.000 1.166 480 V CA -0.911 61.415 62.300 0.043 0.000 0.974 480 V CB 2.001 33.883 31.823 0.097 0.000 1.040 480 V HN 0.691 nan 8.190 nan 0.000 0.428 481 L N 5.560 126.881 121.223 0.163 0.000 2.415 481 L HA 0.709 5.049 4.340 -0.000 0.000 0.268 481 L C -1.535 175.410 176.870 0.124 0.000 0.984 481 L CA -0.245 54.673 54.840 0.130 0.000 0.853 481 L CB 1.371 43.537 42.059 0.178 0.000 1.215 481 L HN 1.070 nan 8.230 nan 0.000 0.419 482 Y N 3.292 123.508 120.300 -0.139 0.000 2.553 482 Y HA 0.661 5.211 4.550 -0.000 0.000 0.347 482 Y C -1.282 174.403 175.900 -0.358 0.000 1.019 482 Y CA -1.583 56.381 58.100 -0.226 0.000 1.032 482 Y CB 1.516 39.872 38.460 -0.174 0.000 1.284 482 Y HN 0.397 nan 8.280 nan 0.000 0.466 483 L N 3.370 124.296 121.223 -0.495 0.000 2.305 483 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 483 L C -0.321 176.335 176.870 -0.357 0.000 1.085 483 L CA -0.085 54.370 54.840 -0.641 0.000 0.813 483 L CB 1.097 42.505 42.059 -1.084 0.000 1.157 483 L HN 0.804 nan 8.230 nan 0.000 0.436 484 S N 4.757 120.374 115.700 -0.139 0.000 2.530 484 S HA 0.749 5.219 4.470 -0.000 0.000 0.322 484 S C -0.562 174.277 174.600 0.398 0.000 1.085 484 S CA -0.658 57.637 58.200 0.158 0.000 1.096 484 S CB 1.152 64.412 63.200 0.101 0.000 0.988 484 S HN 0.737 nan 8.310 nan 0.000 0.466 485 V N 1.392 121.537 119.914 0.384 0.000 2.604 485 V HA 0.747 4.867 4.120 -0.000 0.000 0.305 485 V C -0.482 175.710 176.094 0.163 0.000 1.043 485 V CA -1.004 61.469 62.300 0.288 0.000 0.888 485 V CB 1.488 33.467 31.823 0.261 0.000 0.995 485 V HN 1.014 nan 8.190 nan 0.000 0.429 486 I N 4.456 124.921 120.570 -0.175 0.000 2.406 486 I HA 0.704 4.874 4.170 -0.000 0.000 0.290 486 I C -0.388 175.712 176.117 -0.028 0.000 0.999 486 I CA -0.649 60.567 61.300 -0.141 0.000 1.124 486 I CB 1.144 38.863 38.000 -0.467 0.000 1.289 486 I HN 0.822 nan 8.210 nan 0.000 0.441 487 R N 6.008 126.545 120.500 0.062 0.000 2.621 487 R HA 0.373 4.713 4.340 -0.000 0.000 0.284 487 R C -1.305 174.782 176.300 -0.354 0.000 0.998 487 R CA -1.025 55.023 56.100 -0.086 0.000 0.895 487 R CB 2.624 32.898 30.300 -0.043 0.000 1.195 487 R HN 0.497 nan 8.270 nan 0.000 0.450 488 K N 3.598 123.536 120.400 -0.769 0.000 2.227 488 K HA 0.302 4.622 4.320 -0.000 0.000 0.280 488 K C -0.471 175.771 176.600 -0.597 0.000 1.041 488 K CA -0.471 55.071 56.287 -1.242 0.000 0.905 488 K CB 0.712 32.263 32.500 -1.582 0.000 1.068 488 K HN 0.396 nan 8.250 nan 0.000 0.470 489 I N 7.149 127.432 120.570 -0.480 0.000 2.337 489 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 489 I C -2.206 173.771 176.117 -0.233 0.000 1.041 489 I CA -2.894 58.248 61.300 -0.263 0.000 1.199 489 I CB 0.555 38.459 38.000 -0.161 0.000 1.370 489 I HN 0.462 nan 8.210 nan 0.000 0.470 490 P HA 0.068 nan 4.420 nan 0.000 0.266 490 P C 0.147 177.392 177.300 -0.092 0.000 1.193 490 P CA 0.103 63.122 63.100 -0.134 0.000 0.770 490 P CB 0.825 32.462 31.700 -0.105 0.000 0.836 491 A N 2.249 125.030 122.820 -0.065 0.000 2.251 491 A HA 0.140 4.460 4.320 -0.000 0.000 0.278 491 A C 1.442 179.001 177.584 -0.042 0.000 1.206 491 A CA -0.116 51.893 52.037 -0.046 0.000 0.822 491 A CB -0.642 18.341 19.000 -0.029 0.000 1.187 491 A HN 0.520 nan 8.150 nan 0.000 0.504 492 L N -0.387 120.815 121.223 -0.034 0.000 2.042 492 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 492 L C 1.631 178.485 176.870 -0.028 0.000 1.076 492 L CA 2.462 57.284 54.840 -0.031 0.000 0.749 492 L CB -0.613 41.430 42.059 -0.026 0.000 0.893 492 L HN 1.002 nan 8.230 nan 0.000 0.432 493 T N -6.064 108.475 114.554 -0.025 0.000 2.812 493 T HA 0.263 4.613 4.350 -0.000 0.000 0.294 493 T C 0.388 175.076 174.700 -0.021 0.000 1.159 493 T CA -0.768 61.319 62.100 -0.022 0.000 1.008 493 T CB 1.150 70.007 68.868 -0.019 0.000 1.289 493 T HN 0.037 nan 8.240 nan 0.000 0.514 494 E N 0.219 120.408 120.200 -0.019 0.000 2.516 494 E HA -0.027 4.323 4.350 -0.000 0.000 0.199 494 E C 1.517 178.107 176.600 -0.017 0.000 1.069 494 E CA -0.108 56.282 56.400 -0.016 0.000 0.876 494 E CB -0.055 29.638 29.700 -0.013 0.000 0.843 494 E HN 0.455 nan 8.360 nan 0.000 0.530 495 N N 1.088 119.777 118.700 -0.017 0.000 2.289 495 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 495 N C -0.089 175.412 175.510 -0.016 0.000 1.016 495 N CA 0.983 54.022 53.050 -0.018 0.000 0.872 495 N CB 0.290 38.767 38.487 -0.016 0.000 0.973 495 N HN 0.146 nan 8.380 nan 0.000 0.433 496 D N -0.181 120.212 120.400 -0.012 0.000 2.419 496 D HA 0.325 4.965 4.640 -0.000 0.000 0.234 496 D C -2.442 173.861 176.300 0.005 0.000 1.014 496 D CA -1.298 52.699 54.000 -0.005 0.000 0.919 496 D CB 2.077 42.874 40.800 -0.006 0.000 1.366 496 D HN 0.068 nan 8.370 nan 0.000 0.490 497 P HA 0.062 nan 4.420 nan 0.000 0.276 497 P C 0.093 177.415 177.300 0.037 0.000 1.230 497 P CA -0.301 62.832 63.100 0.054 0.000 0.776 497 P CB 0.869 32.621 31.700 0.087 0.000 0.888 498 E N 2.339 122.557 120.200 0.031 0.000 2.422 498 E HA 0.081 4.431 4.350 -0.000 0.000 0.260 498 E C -0.592 176.001 176.600 -0.012 0.000 1.108 498 E CA 0.081 56.450 56.400 -0.052 0.000 0.943 498 E CB -0.227 29.378 29.700 -0.158 0.000 0.961 498 E HN 0.272 nan 8.360 nan 0.000 0.443 499 T N 1.862 116.362 114.554 -0.090 0.000 2.875 499 T HA 0.327 4.677 4.350 -0.000 0.000 0.284 499 T C -0.845 173.772 174.700 -0.138 0.000 0.995 499 T CA -0.402 61.689 62.100 -0.016 0.000 1.060 499 T CB 0.353 69.212 68.868 -0.015 0.000 0.967 499 T HN 0.389 nan 8.240 nan 0.000 0.476 500 W N 2.335 123.645 121.300 0.016 0.000 2.606 500 W HA 0.740 5.400 4.660 -0.000 0.000 0.332 500 W C -0.299 176.243 176.519 0.039 0.000 1.052 500 W CA -0.708 56.646 57.345 0.015 0.000 1.223 500 W CB 1.044 30.523 29.460 0.032 0.000 1.383 500 W HN 0.442 nan 8.180 nan 0.000 0.524 501 I N 3.071 123.793 120.570 0.254 0.000 2.619 501 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 501 I C -1.467 174.798 176.117 0.247 0.000 1.100 501 I CA -0.978 60.439 61.300 0.194 0.000 1.043 501 I CB 1.459 39.520 38.000 0.101 0.000 1.239 501 I HN 0.049 nan 8.210 nan 0.000 0.420 502 V N 6.671 126.754 119.914 0.283 0.000 2.417 502 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 502 V C -0.577 175.706 176.094 0.315 0.000 1.024 502 V CA -0.416 62.108 62.300 0.374 0.000 0.861 502 V CB 1.332 33.533 31.823 0.630 0.000 0.985 502 V HN 0.780 nan 8.190 nan 0.000 0.436 503 C N 4.419 123.911 119.300 0.321 0.000 2.345 503 C HA 0.500 4.960 4.460 -0.000 0.000 0.323 503 C C 0.262 175.480 174.990 0.381 0.000 1.276 503 C CA -1.025 58.187 59.018 0.323 0.000 1.543 503 C CB 0.382 28.369 27.740 0.412 0.000 2.211 503 C HN 0.916 nan 8.230 nan 0.000 0.493 504 N N 2.289 121.176 118.700 0.312 0.000 2.446 504 N HA 0.708 5.448 4.740 -0.000 0.000 0.265 504 N C -1.096 174.557 175.510 0.239 0.000 0.975 504 N CA -0.362 52.816 53.050 0.214 0.000 0.928 504 N CB 1.096 39.566 38.487 -0.029 0.000 1.160 504 N HN 0.690 nan 8.380 nan 0.000 0.495 505 F N -0.859 119.195 119.950 0.174 0.000 2.591 505 F HA 0.571 5.098 4.527 -0.000 0.000 0.309 505 F C -0.254 175.633 175.800 0.145 0.000 1.098 505 F CA -1.169 56.909 58.000 0.130 0.000 0.937 505 F CB 0.886 39.968 39.000 0.136 0.000 1.250 505 F HN 0.097 nan 8.300 nan 0.000 0.447 506 S N 2.033 117.895 115.700 0.271 0.000 2.549 506 S HA 0.518 4.987 4.470 -0.000 0.000 0.286 506 S C -0.023 174.704 174.600 0.212 0.000 1.314 506 S CA -0.212 58.103 58.200 0.192 0.000 1.062 506 S CB 0.788 64.090 63.200 0.170 0.000 0.865 506 S HN 0.887 nan 8.310 nan 0.000 0.498 507 V N 0.290 120.268 119.914 0.108 0.000 3.141 507 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 507 V C -0.966 175.233 176.094 0.175 0.000 1.157 507 V CA -1.216 61.176 62.300 0.153 0.000 1.041 507 V CB 1.968 33.762 31.823 -0.048 0.000 1.071 507 V HN 0.628 nan 8.190 nan 0.000 0.441 508 D N 0.437 120.983 120.400 0.244 0.000 2.181 508 D HA 0.600 5.240 4.640 -0.000 0.000 0.248 508 D C -1.145 175.315 176.300 0.267 0.000 1.020 508 D CA 0.152 54.280 54.000 0.214 0.000 0.891 508 D CB 1.915 42.819 40.800 0.172 0.000 1.187 508 D HN 0.975 nan 8.370 nan 0.000 0.443 509 H N 0.021 119.157 119.070 0.109 0.000 3.099 509 H HA 0.093 4.649 4.556 -0.000 0.000 0.342 509 H C -0.144 175.217 175.328 0.055 0.000 1.054 509 H CA -0.502 55.601 56.048 0.093 0.000 1.328 509 H CB 1.262 31.063 29.762 0.064 0.000 1.876 509 H HN 0.061 nan 8.280 nan 0.000 0.495 510 D N 2.018 122.386 120.400 -0.053 0.000 2.228 510 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 510 D C 1.268 177.653 176.300 0.142 0.000 0.988 510 D CA 1.556 55.574 54.000 0.028 0.000 0.864 510 D CB 0.157 40.923 40.800 -0.056 0.000 0.928 510 D HN 0.409 nan 8.370 nan 0.000 0.469 511 S N -0.625 115.306 115.700 0.384 0.000 2.562 511 S HA 0.213 4.683 4.470 -0.000 0.000 0.221 511 S C 1.027 175.661 174.600 0.056 0.000 0.975 511 S CA 0.340 58.666 58.200 0.210 0.000 0.918 511 S CB 0.509 63.834 63.200 0.209 0.000 0.772 511 S HN 0.311 nan 8.310 nan 0.000 0.531 512 A N 2.533 125.394 122.820 0.067 0.000 3.266 512 A HA 0.486 4.806 4.320 -0.000 0.000 0.310 512 A C -2.832 174.760 177.584 0.014 0.000 1.066 512 A CA -1.287 50.705 52.037 -0.075 0.000 0.839 512 A CB 0.506 19.417 19.000 -0.149 0.000 1.192 512 A HN 0.124 nan 8.150 nan 0.000 0.496 513 P HA 0.300 nan 4.420 nan 0.000 0.274 513 P C 0.108 177.440 177.300 0.053 0.000 1.256 513 P CA -0.250 62.876 63.100 0.043 0.000 0.795 513 P CB 0.743 32.460 31.700 0.028 0.000 1.038 514 L N 1.456 122.720 121.223 0.068 0.000 2.543 514 L HA -0.004 4.336 4.340 -0.000 0.000 0.285 514 L C 1.180 178.086 176.870 0.060 0.000 1.236 514 L CA 0.562 55.447 54.840 0.076 0.000 0.871 514 L CB -0.699 41.401 42.059 0.068 0.000 1.121 514 L HN 0.605 nan 8.230 nan 0.000 0.501 515 N N 0.350 119.092 118.700 0.070 0.000 2.629 515 N HA 0.227 4.967 4.740 -0.000 0.000 0.279 515 N C -0.423 175.122 175.510 0.058 0.000 1.344 515 N CA -0.946 52.138 53.050 0.056 0.000 0.789 515 N CB 0.831 39.350 38.487 0.055 0.000 1.508 515 N HN 0.387 nan 8.380 nan 0.000 0.516 516 N N -1.188 117.540 118.700 0.047 0.000 2.336 516 N HA 0.034 4.774 4.740 -0.000 0.000 0.189 516 N C 0.741 176.280 175.510 0.048 0.000 1.113 516 N CA -0.019 53.058 53.050 0.044 0.000 0.858 516 N CB 0.384 38.891 38.487 0.033 0.000 0.970 516 N HN 0.530 nan 8.380 nan 0.000 0.471 517 R N -0.718 119.817 120.500 0.057 0.000 2.156 517 R HA 0.201 4.541 4.340 -0.000 0.000 0.207 517 R C 0.484 176.826 176.300 0.069 0.000 1.040 517 R CA 0.386 56.523 56.100 0.060 0.000 1.013 517 R CB -0.033 30.305 30.300 0.062 0.000 0.931 517 R HN -0.038 nan 8.270 nan 0.000 0.465 518 C N 1.237 120.587 119.300 0.083 0.000 2.707 518 C HA 0.531 4.991 4.460 -0.000 0.000 0.313 518 C C -0.026 175.011 174.990 0.078 0.000 1.209 518 C CA -1.076 57.992 59.018 0.084 0.000 1.635 518 C CB 2.204 30.008 27.740 0.108 0.000 2.206 518 C HN 0.304 nan 8.230 nan 0.000 0.485 519 V N 2.856 122.808 119.914 0.065 0.000 2.498 519 V HA 0.552 4.671 4.120 -0.000 0.000 0.279 519 V C 0.090 176.222 176.094 0.062 0.000 1.048 519 V CA -0.088 62.248 62.300 0.060 0.000 0.967 519 V CB 0.880 32.733 31.823 0.050 0.000 0.988 519 V HN 0.865 nan 8.190 nan 0.000 0.473 520 R N 5.823 126.367 120.500 0.072 0.000 2.248 520 R HA 0.600 4.939 4.340 -0.000 0.000 0.337 520 R C 0.259 176.592 176.300 0.056 0.000 1.085 520 R CA 0.744 56.892 56.100 0.080 0.000 0.934 520 R CB 0.157 30.516 30.300 0.100 0.000 1.034 520 R HN 1.070 nan 8.270 nan 0.000 0.465 521 A N 4.178 127.020 122.820 0.037 0.000 2.332 521 A HA 0.406 4.726 4.320 -0.000 0.000 0.258 521 A C -0.532 177.072 177.584 0.033 0.000 1.087 521 A CA -0.294 51.750 52.037 0.013 0.000 0.802 521 A CB 0.470 19.449 19.000 -0.034 0.000 1.042 521 A HN 0.537 nan 8.150 nan 0.000 0.489 522 K N 1.430 121.848 120.400 0.029 0.000 2.376 522 K HA 0.527 4.847 4.320 -0.000 0.000 0.257 522 K C -0.750 175.874 176.600 0.039 0.000 0.939 522 K CA -0.086 56.232 56.287 0.052 0.000 0.809 522 K CB 1.496 34.034 32.500 0.063 0.000 1.121 522 K HN 0.741 nan 8.250 nan 0.000 0.425 523 I N -0.567 120.033 120.570 0.050 0.000 2.740 523 I HA 0.581 4.751 4.170 -0.000 0.000 0.303 523 I C -0.759 175.418 176.117 0.101 0.000 1.044 523 I CA -0.765 60.555 61.300 0.033 0.000 1.064 523 I CB 2.354 40.320 38.000 -0.056 0.000 1.249 523 I HN 0.263 nan 8.210 nan 0.000 0.433 524 N N 4.328 123.088 118.700 0.100 0.000 2.549 524 N HA 0.514 5.254 4.740 -0.000 0.000 0.281 524 N C -1.963 173.628 175.510 0.135 0.000 1.084 524 N CA -0.288 52.869 53.050 0.178 0.000 0.862 524 N CB 1.912 40.495 38.487 0.159 0.000 1.333 524 N HN 0.584 nan 8.380 nan 0.000 0.523 525 V N 1.372 121.348 119.914 0.103 0.000 2.680 525 V HA 0.973 5.093 4.120 -0.000 0.000 0.309 525 V C -0.336 175.700 176.094 -0.097 0.000 1.052 525 V CA -0.789 61.483 62.300 -0.047 0.000 0.908 525 V CB 1.488 33.293 31.823 -0.031 0.000 1.001 525 V HN 0.798 nan 8.190 nan 0.000 0.431 526 A N 4.583 127.200 122.820 -0.339 0.000 2.486 526 A HA 0.931 5.251 4.320 -0.000 0.000 0.300 526 A C -1.096 176.330 177.584 -0.263 0.000 1.048 526 A CA -0.626 51.200 52.037 -0.352 0.000 0.696 526 A CB 1.845 20.297 19.000 -0.914 0.000 1.278 526 A HN 0.942 nan 8.150 nan 0.000 0.405 527 M N 2.948 122.503 119.600 -0.076 0.000 2.125 527 M HA 0.704 5.184 4.480 -0.000 0.000 0.321 527 M C -1.929 174.385 176.300 0.024 0.000 0.983 527 M CA -0.132 55.136 55.300 -0.053 0.000 0.934 527 M CB 0.527 32.956 32.600 -0.284 0.000 1.542 527 M HN 0.493 nan 8.290 nan 0.000 0.424 528 I N 4.816 125.403 120.570 0.028 0.000 2.418 528 I HA 0.469 4.638 4.170 -0.000 0.000 0.287 528 I C -1.197 174.971 176.117 0.084 0.000 1.008 528 I CA -0.598 60.737 61.300 0.058 0.000 1.104 528 I CB 1.582 39.596 38.000 0.023 0.000 1.264 528 I HN 0.664 nan 8.210 nan 0.000 0.438 529 C N 5.261 124.640 119.300 0.132 0.000 2.364 529 C HA 0.471 4.931 4.460 -0.000 0.000 0.324 529 C C -0.155 174.927 174.990 0.154 0.000 1.234 529 C CA -0.645 58.456 59.018 0.138 0.000 1.417 529 C CB 1.233 29.076 27.740 0.172 0.000 2.101 529 C HN 0.669 nan 8.230 nan 0.000 0.466 530 Q N 1.342 121.207 119.800 0.109 0.000 2.309 530 Q HA 0.576 4.916 4.340 -0.000 0.000 0.264 530 Q C -0.723 175.338 176.000 0.102 0.000 1.008 530 Q CA -0.265 55.602 55.803 0.106 0.000 0.853 530 Q CB 2.435 31.214 28.738 0.067 0.000 1.314 530 Q HN 0.677 nan 8.270 nan 0.000 0.448 531 T N 2.486 117.115 114.554 0.124 0.000 2.797 531 T HA 0.556 4.905 4.350 -0.000 0.000 0.279 531 T C -0.735 174.028 174.700 0.104 0.000 0.991 531 T CA -0.559 61.615 62.100 0.123 0.000 0.979 531 T CB 0.538 69.519 68.868 0.189 0.000 0.943 531 T HN 0.228 nan 8.240 nan 0.000 0.444 532 L N 3.190 124.462 121.223 0.081 0.000 2.341 532 L HA 0.733 5.073 4.340 -0.000 0.000 0.278 532 L C -0.309 176.606 176.870 0.075 0.000 1.005 532 L CA -0.832 54.048 54.840 0.066 0.000 0.818 532 L CB 1.851 43.936 42.059 0.042 0.000 1.259 532 L HN 0.412 nan 8.230 nan 0.000 0.418 533 V N 1.963 121.920 119.914 0.071 0.000 2.555 533 V HA 0.570 4.690 4.120 -0.000 0.000 0.302 533 V C -0.295 175.823 176.094 0.039 0.000 1.038 533 V CA -0.149 62.194 62.300 0.072 0.000 0.887 533 V CB 2.287 34.163 31.823 0.088 0.000 0.991 533 V HN 0.777 nan 8.190 nan 0.000 0.434 534 S N 8.539 124.260 115.700 0.035 0.000 2.464 534 S HA 0.445 4.915 4.470 -0.000 0.000 0.313 534 S C -2.585 172.026 174.600 0.019 0.000 1.078 534 S CA -0.831 57.381 58.200 0.021 0.000 1.096 534 S CB 0.790 64.000 63.200 0.017 0.000 1.032 534 S HN 0.729 nan 8.310 nan 0.000 0.498 535 P HA 0.183 nan 4.420 nan 0.000 0.265 535 P C -2.105 175.197 177.300 0.004 0.000 1.193 535 P CA -0.930 62.171 63.100 0.002 0.000 0.765 535 P CB -0.208 31.486 31.700 -0.010 0.000 0.823 536 P HA 0.244 nan 4.420 nan 0.000 0.277 536 P C -0.392 176.908 177.300 0.000 0.000 1.271 536 P CA -0.346 62.757 63.100 0.005 0.000 0.795 536 P CB 0.636 32.342 31.700 0.010 0.000 1.101 537 E N -0.440 119.760 120.200 0.001 0.000 2.383 537 E HA 0.369 4.719 4.350 -0.000 0.000 0.264 537 E C 1.150 177.748 176.600 -0.002 0.000 1.050 537 E CA 1.066 57.465 56.400 -0.001 0.000 0.896 537 E CB -0.204 29.496 29.700 -0.000 0.000 0.982 537 E HN 0.751 nan 8.360 nan 0.000 0.424 538 G N 4.127 112.925 108.800 -0.003 0.000 2.672 538 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.324 538 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.324 538 G C 0.640 175.537 174.900 -0.004 0.000 1.286 538 G CA 0.598 45.696 45.100 -0.004 0.000 1.004 538 G HN 0.666 nan 8.290 nan 0.000 0.548 539 N N 1.811 120.509 118.700 -0.003 0.000 2.322 539 N HA 0.161 4.901 4.740 -0.000 0.000 0.194 539 N C 1.019 176.529 175.510 0.000 0.000 1.126 539 N CA 0.565 53.614 53.050 -0.002 0.000 0.845 539 N CB 0.317 38.804 38.487 -0.001 0.000 0.976 539 N HN 0.669 nan 8.380 nan 0.000 0.475 540 Q N 0.530 120.331 119.800 0.002 0.000 2.454 540 Q HA 0.065 4.405 4.340 -0.000 0.000 0.247 540 Q C 0.311 176.317 176.000 0.010 0.000 1.028 540 Q CA 0.106 55.912 55.803 0.006 0.000 0.910 540 Q CB 1.107 29.849 28.738 0.006 0.000 1.276 540 Q HN 0.267 nan 8.270 nan 0.000 0.489 541 E N 1.434 121.644 120.200 0.017 0.000 2.366 541 E HA 0.121 4.471 4.350 -0.000 0.000 0.266 541 E C -0.861 175.763 176.600 0.040 0.000 1.051 541 E CA -0.416 56.002 56.400 0.029 0.000 0.884 541 E CB 0.651 30.370 29.700 0.032 0.000 1.006 541 E HN 0.429 nan 8.360 nan 0.000 0.417 542 I N 3.383 123.993 120.570 0.067 0.000 2.471 542 I HA -0.018 4.152 4.170 -0.000 0.000 0.286 542 I C 0.500 176.675 176.117 0.097 0.000 1.079 542 I CA 0.096 61.455 61.300 0.098 0.000 1.398 542 I CB 0.923 39.029 38.000 0.177 0.000 1.403 542 I HN 0.432 nan 8.210 nan 0.000 0.530 543 S N 6.038 121.775 115.700 0.063 0.000 2.617 543 S HA 0.420 4.889 4.470 -0.000 0.000 0.283 543 S C 0.969 175.583 174.600 0.024 0.000 1.189 543 S CA -0.867 57.352 58.200 0.033 0.000 1.036 543 S CB 1.712 64.920 63.200 0.014 0.000 1.014 543 S HN 0.604 nan 8.310 nan 0.000 0.522 544 R N 0.471 120.964 120.500 -0.013 0.000 2.159 544 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 544 R C 1.215 177.496 176.300 -0.032 0.000 1.131 544 R CA 1.589 57.664 56.100 -0.042 0.000 0.982 544 R CB -0.526 29.727 30.300 -0.078 0.000 0.868 544 R HN 0.825 nan 8.270 nan 0.000 0.453 545 D N 0.664 121.052 120.400 -0.021 0.000 2.309 545 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 545 D C 0.316 176.612 176.300 -0.006 0.000 0.968 545 D CA 1.006 54.995 54.000 -0.018 0.000 0.882 545 D CB -0.019 40.772 40.800 -0.014 0.000 0.918 545 D HN 0.275 nan 8.370 nan 0.000 0.503 546 N N -0.980 117.726 118.700 0.009 0.000 2.234 546 N HA 0.260 5.000 4.740 -0.000 0.000 0.227 546 N C -0.576 174.956 175.510 0.037 0.000 1.151 546 N CA -0.153 52.910 53.050 0.022 0.000 0.865 546 N CB 1.016 39.520 38.487 0.028 0.000 1.066 546 N HN 0.158 nan 8.380 nan 0.000 0.515 547 I N 0.736 121.322 120.570 0.028 0.000 2.530 547 I HA 0.436 4.606 4.170 -0.000 0.000 0.297 547 I C -1.061 175.057 176.117 0.001 0.000 1.011 547 I CA -1.155 60.168 61.300 0.039 0.000 1.107 547 I CB 1.920 39.941 38.000 0.035 0.000 1.285 547 I HN -0.110 nan 8.210 nan 0.000 0.436 548 L N 5.927 127.157 121.223 0.010 0.000 2.431 548 L HA 0.563 4.902 4.340 -0.000 0.000 0.266 548 L C -1.230 175.638 176.870 -0.005 0.000 0.978 548 L CA -0.224 54.610 54.840 -0.011 0.000 0.822 548 L CB 1.796 43.855 42.059 0.000 0.000 1.310 548 L HN 0.782 nan 8.230 nan 0.000 0.409 549 C N 4.934 124.212 119.300 -0.036 0.000 2.281 549 C HA 0.543 5.003 4.460 -0.000 0.000 0.323 549 C C -0.186 174.794 174.990 -0.017 0.000 1.270 549 C CA -0.738 58.268 59.018 -0.020 0.000 1.559 549 C CB -0.115 27.593 27.740 -0.053 0.000 2.239 549 C HN 0.841 nan 8.230 nan 0.000 0.488 550 K N 6.091 126.502 120.400 0.019 0.000 2.248 550 K HA 0.558 4.878 4.320 -0.000 0.000 0.281 550 K C -0.696 175.930 176.600 0.043 0.000 1.054 550 K CA 0.055 56.361 56.287 0.031 0.000 0.903 550 K CB 0.954 33.476 32.500 0.037 0.000 1.077 550 K HN 0.673 nan 8.250 nan 0.000 0.474 551 I N 2.167 122.767 120.570 0.050 0.000 2.404 551 I HA 0.198 4.368 4.170 -0.000 0.000 0.293 551 I C -0.142 176.024 176.117 0.082 0.000 0.992 551 I CA -0.588 60.749 61.300 0.062 0.000 1.149 551 I CB 2.158 40.188 38.000 0.050 0.000 1.315 551 I HN 0.451 nan 8.210 nan 0.000 0.446 552 T N 5.389 119.986 114.554 0.072 0.000 2.786 552 T HA 0.341 4.691 4.350 -0.000 0.000 0.283 552 T C -1.157 173.601 174.700 0.096 0.000 0.992 552 T CA -0.361 61.781 62.100 0.071 0.000 0.954 552 T CB 0.663 69.544 68.868 0.022 0.000 0.934 552 T HN 0.332 nan 8.240 nan 0.000 0.440 553 Y N 4.002 124.297 120.300 -0.008 0.000 2.341 553 Y HA 0.681 5.231 4.550 -0.000 0.000 0.338 553 Y C -0.951 174.953 175.900 0.008 0.000 0.965 553 Y CA -0.941 57.151 58.100 -0.014 0.000 1.108 553 Y CB 1.141 39.619 38.460 0.029 0.000 1.180 553 Y HN 0.458 nan 8.280 nan 0.000 0.458 554 V N 5.962 125.535 119.914 -0.568 0.000 2.588 554 V HA 0.937 5.057 4.120 -0.000 0.000 0.304 554 V C -1.494 174.290 176.094 -0.517 0.000 1.042 554 V CA -0.264 61.821 62.300 -0.359 0.000 0.877 554 V CB 1.342 33.103 31.823 -0.103 0.000 0.996 554 V HN 1.060 nan 8.190 nan 0.000 0.425 555 A N 5.599 128.241 122.820 -0.296 0.000 2.357 555 A HA 0.689 5.008 4.320 -0.000 0.000 0.295 555 A C -0.637 176.929 177.584 -0.030 0.000 1.121 555 A CA -0.678 51.261 52.037 -0.164 0.000 0.742 555 A CB 0.835 19.804 19.000 -0.051 0.000 1.181 555 A HN 0.844 nan 8.150 nan 0.000 0.454 556 N N 2.095 120.805 118.700 0.017 0.000 2.518 556 N HA 0.421 5.161 4.740 -0.000 0.000 0.254 556 N C -1.320 174.209 175.510 0.032 0.000 0.979 556 N CA -0.155 52.915 53.050 0.032 0.000 0.930 556 N CB 2.056 40.570 38.487 0.044 0.000 1.152 556 N HN 0.342 nan 8.380 nan 0.000 0.505 557 V N 2.657 122.589 119.914 0.030 0.000 2.448 557 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 557 V C 0.150 176.244 176.094 0.001 0.000 1.025 557 V CA -0.925 61.386 62.300 0.018 0.000 0.859 557 V CB 1.735 33.575 31.823 0.028 0.000 0.988 557 V HN 0.564 nan 8.190 nan 0.000 0.431 558 N N 6.905 125.605 118.700 -0.000 0.000 2.437 558 N HA 0.344 5.084 4.740 -0.000 0.000 0.259 558 N C -1.903 173.597 175.510 -0.016 0.000 0.983 558 N CA -2.007 51.040 53.050 -0.006 0.000 0.937 558 N CB 2.410 40.902 38.487 0.009 0.000 1.122 558 N HN 0.258 nan 8.380 nan 0.000 0.499 559 P HA 0.069 nan 4.420 nan 0.000 0.236 559 P C 0.597 177.885 177.300 -0.021 0.000 1.172 559 P CA 0.858 63.928 63.100 -0.049 0.000 0.759 559 P CB 0.044 31.693 31.700 -0.085 0.000 0.843 560 G N -1.972 106.829 108.800 0.001 0.000 2.179 560 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.260 560 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.260 560 G C 0.419 175.343 174.900 0.040 0.000 0.977 560 G CA -0.198 44.917 45.100 0.026 0.000 0.641 560 G HN 0.808 nan 8.290 nan 0.000 0.533 561 G N -2.253 106.571 108.800 0.040 0.000 2.320 561 G HA2 0.465 4.425 3.960 -0.000 0.000 0.296 561 G HA3 0.465 4.425 3.960 -0.000 0.000 0.296 561 G C -0.930 174.033 174.900 0.103 0.000 1.306 561 G CA 0.053 45.203 45.100 0.084 0.000 0.836 561 G HN 1.214 nan 8.290 nan 0.000 0.517 562 W N 1.033 122.320 121.300 -0.021 0.000 2.181 562 W HA 0.589 5.249 4.660 -0.000 0.000 0.335 562 W C 0.208 176.703 176.519 -0.041 0.000 1.310 562 W CA 1.112 58.439 57.345 -0.030 0.000 1.226 562 W CB 0.876 30.317 29.460 -0.033 0.000 1.155 562 W HN 1.041 nan 8.180 nan 0.000 0.565 563 A N 6.748 128.970 122.820 -0.998 0.000 2.574 563 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 563 A C -2.810 173.847 177.584 -1.546 0.000 1.062 563 A CA -1.588 49.812 52.037 -1.060 0.000 0.686 563 A CB 1.247 19.954 19.000 -0.488 0.000 1.285 563 A HN 0.411 nan 8.150 nan 0.000 0.403 564 P HA 0.346 nan 4.420 nan 0.000 0.271 564 P C 0.872 177.925 177.300 -0.410 0.000 1.220 564 P CA 0.412 63.058 63.100 -0.758 0.000 0.768 564 P CB 1.281 32.752 31.700 -0.383 0.000 0.848 565 A N 3.556 126.211 122.820 -0.275 0.000 1.902 565 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 565 A C 2.150 179.672 177.584 -0.103 0.000 1.181 565 A CA 2.271 54.209 52.037 -0.165 0.000 0.623 565 A CB -1.564 17.379 19.000 -0.095 0.000 0.818 565 A HN 0.589 nan 8.150 nan 0.000 0.443 566 S N -0.371 115.287 115.700 -0.071 0.000 2.383 566 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 566 S C 1.749 176.331 174.600 -0.030 0.000 1.026 566 S CA 1.367 59.549 58.200 -0.031 0.000 0.981 566 S CB -0.922 62.276 63.200 -0.003 0.000 0.818 566 S HN 0.258 nan 8.310 nan 0.000 0.472 567 V N 1.817 121.697 119.914 -0.057 0.000 2.270 567 V HA -0.086 4.033 4.120 -0.000 0.000 0.245 567 V C 2.560 178.624 176.094 -0.051 0.000 1.043 567 V CA 1.582 63.858 62.300 -0.040 0.000 1.014 567 V CB -0.982 30.799 31.823 -0.070 0.000 0.645 567 V HN 0.334 nan 8.190 nan 0.000 0.447 568 L N -0.308 120.857 121.223 -0.098 0.000 2.042 568 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 568 L C 2.634 179.482 176.870 -0.036 0.000 1.076 568 L CA 1.987 56.776 54.840 -0.085 0.000 0.749 568 L CB -0.683 41.300 42.059 -0.127 0.000 0.893 568 L HN 0.195 nan 8.230 nan 0.000 0.432 569 R N -1.339 119.142 120.500 -0.031 0.000 2.092 569 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 569 R C 2.264 178.577 176.300 0.021 0.000 1.119 569 R CA 1.106 57.207 56.100 0.001 0.000 0.970 569 R CB -0.432 29.863 30.300 -0.008 0.000 0.864 569 R HN 0.397 nan 8.270 nan 0.000 0.440 570 A N 0.300 123.127 122.820 0.013 0.000 1.929 570 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 570 A C 2.237 179.837 177.584 0.027 0.000 1.176 570 A CA 0.976 53.027 52.037 0.024 0.000 0.628 570 A CB -0.263 18.752 19.000 0.024 0.000 0.816 570 A HN 0.105 nan 8.150 nan 0.000 0.444 571 V N -0.145 119.778 119.914 0.014 0.000 2.358 571 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 571 V C 3.050 179.145 176.094 0.001 0.000 1.047 571 V CA 1.843 64.143 62.300 0.000 0.000 1.035 571 V CB -1.091 30.720 31.823 -0.022 0.000 0.658 571 V HN 0.594 nan 8.190 nan 0.000 0.452 572 A N -0.153 122.688 122.820 0.036 0.000 1.902 572 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 572 A C 2.349 180.065 177.584 0.220 0.000 1.181 572 A CA 2.133 54.252 52.037 0.136 0.000 0.623 572 A CB -0.502 18.658 19.000 0.267 0.000 0.818 572 A HN 0.516 nan 8.150 nan 0.000 0.443 573 K N -0.504 119.981 120.400 0.142 0.000 2.147 573 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 573 K C 2.257 178.919 176.600 0.104 0.000 1.049 573 K CA 1.427 57.788 56.287 0.125 0.000 0.936 573 K CB -0.156 32.389 32.500 0.075 0.000 0.722 573 K HN 0.477 nan 8.250 nan 0.000 0.446 574 R N 0.168 120.712 120.500 0.074 0.000 2.066 574 R HA -0.041 4.299 4.340 -0.000 0.000 0.224 574 R C 1.772 178.110 176.300 0.063 0.000 1.122 574 R CA 1.008 57.141 56.100 0.056 0.000 0.974 574 R CB 0.132 30.454 30.300 0.035 0.000 0.871 574 R HN 0.134 nan 8.270 nan 0.000 0.435 575 E N -0.223 119.994 120.200 0.028 0.000 2.112 575 E HA -0.141 4.208 4.350 -0.000 0.000 0.190 575 E C 1.832 178.459 176.600 0.045 0.000 0.979 575 E CA 0.952 57.344 56.400 -0.015 0.000 0.814 575 E CB -0.205 29.410 29.700 -0.141 0.000 0.762 575 E HN 0.377 nan 8.360 nan 0.000 0.460 576 Y N 0.997 121.383 120.300 0.144 0.000 2.114 576 Y HA -0.116 4.433 4.550 -0.000 0.000 0.284 576 Y C -0.417 175.584 175.900 0.168 0.000 1.143 576 Y CA 1.562 59.789 58.100 0.212 0.000 1.135 576 Y CB -1.643 36.936 38.460 0.198 0.000 0.980 576 Y HN 0.160 nan 8.280 nan 0.000 0.499 577 P HA -0.155 nan 4.420 nan 0.000 0.219 577 P C 1.267 178.604 177.300 0.062 0.000 1.150 577 P CA 1.722 64.877 63.100 0.091 0.000 0.814 577 P CB -0.020 31.709 31.700 0.048 0.000 0.787 578 K N -0.549 119.911 120.400 0.100 0.000 2.063 578 K HA -0.195 4.124 4.320 -0.000 0.000 0.208 578 K C 2.072 178.757 176.600 0.140 0.000 1.048 578 K CA 1.482 57.828 56.287 0.099 0.000 0.928 578 K CB -0.644 31.916 32.500 0.100 0.000 0.713 578 K HN 0.006 nan 8.250 nan 0.000 0.442 579 F N 1.126 121.118 119.950 0.070 0.000 2.113 579 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 579 F C 1.699 177.554 175.800 0.092 0.000 1.103 579 F CA 1.191 59.256 58.000 0.108 0.000 1.248 579 F CB -0.540 38.506 39.000 0.076 0.000 0.999 579 F HN -0.034 nan 8.300 nan 0.000 0.475 580 L N 0.377 121.185 121.223 -0.692 0.000 2.046 580 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 580 L C 2.529 179.227 176.870 -0.286 0.000 1.077 580 L CA 1.747 56.123 54.840 -0.773 0.000 0.747 580 L CB -0.592 41.215 42.059 -0.420 0.000 0.896 580 L HN 0.248 nan 8.230 nan 0.000 0.432 581 K N -0.562 119.763 120.400 -0.125 0.000 2.026 581 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 581 K C 2.177 178.758 176.600 -0.031 0.000 1.048 581 K CA 1.409 57.679 56.287 -0.029 0.000 0.929 581 K CB -0.139 32.356 32.500 -0.008 0.000 0.713 581 K HN 0.196 nan 8.250 nan 0.000 0.439 582 R N 0.260 120.766 120.500 0.009 0.000 2.066 582 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 582 R C 2.238 178.590 176.300 0.088 0.000 1.131 582 R CA 1.347 57.498 56.100 0.086 0.000 0.955 582 R CB -0.320 30.086 30.300 0.177 0.000 0.851 582 R HN 0.145 nan 8.270 nan 0.000 0.432 583 F N 1.677 121.549 119.950 -0.129 0.000 2.113 583 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 583 F C 2.296 177.947 175.800 -0.247 0.000 1.103 583 F CA 2.214 60.049 58.000 -0.275 0.000 1.248 583 F CB -0.767 37.859 39.000 -0.624 0.000 0.999 583 F HN 0.143 nan 8.300 nan 0.000 0.475 584 T N -2.494 111.757 114.554 -0.504 0.000 2.821 584 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 584 T C 2.153 176.590 174.700 -0.439 0.000 1.046 584 T CA 1.469 63.223 62.100 -0.577 0.000 1.139 584 T CB -0.958 67.647 68.868 -0.438 0.000 0.871 584 T HN 0.268 nan 8.240 nan 0.000 0.454 585 S N 0.758 116.304 115.700 -0.257 0.000 2.368 585 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 585 S C 1.589 176.079 174.600 -0.184 0.000 1.030 585 S CA 1.129 59.224 58.200 -0.176 0.000 0.999 585 S CB -0.689 62.468 63.200 -0.071 0.000 0.844 585 S HN 0.651 nan 8.310 nan 0.000 0.459 586 Y N 2.618 122.749 120.300 -0.281 0.000 2.128 586 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 586 Y C 2.183 177.825 175.900 -0.431 0.000 1.154 586 Y CA 1.334 59.285 58.100 -0.248 0.000 1.149 586 Y CB -0.617 37.771 38.460 -0.119 0.000 0.976 586 Y HN 0.039 nan 8.280 nan 0.000 0.505 587 V N 0.667 120.177 119.914 -0.675 0.000 2.343 587 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 587 V C 2.266 177.949 176.094 -0.685 0.000 1.051 587 V CA 2.246 63.991 62.300 -0.925 0.000 1.036 587 V CB -0.868 30.423 31.823 -0.887 0.000 0.654 587 V HN 0.451 nan 8.190 nan 0.000 0.451 588 Q N -0.149 119.355 119.800 -0.493 0.000 2.061 588 Q HA -0.307 4.033 4.340 -0.000 0.000 0.204 588 Q C 2.371 178.176 176.000 -0.325 0.000 0.984 588 Q CA 2.237 57.827 55.803 -0.354 0.000 0.846 588 Q CB -0.222 28.353 28.738 -0.271 0.000 0.902 588 Q HN 0.760 nan 8.270 nan 0.000 0.421 589 E N 0.425 120.425 120.200 -0.334 0.000 2.051 589 E HA -0.196 4.153 4.350 -0.000 0.000 0.192 589 E C 1.626 178.036 176.600 -0.317 0.000 0.991 589 E CA 1.004 57.237 56.400 -0.278 0.000 0.799 589 E CB 0.267 29.830 29.700 -0.228 0.000 0.748 589 E HN 0.044 nan 8.360 nan 0.000 0.449 590 K N -0.214 119.890 120.400 -0.492 0.000 2.228 590 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 590 K C 2.204 178.644 176.600 -0.267 0.000 1.051 590 K CA 1.485 57.531 56.287 -0.402 0.000 0.960 590 K CB -0.257 31.919 32.500 -0.541 0.000 0.743 590 K HN 0.357 nan 8.250 nan 0.000 0.458 591 T N -1.224 113.130 114.554 -0.333 0.000 3.054 591 T HA 0.231 4.581 4.350 -0.000 0.000 0.259 591 T C 1.030 175.628 174.700 -0.171 0.000 1.092 591 T CA 0.064 62.031 62.100 -0.222 0.000 1.121 591 T CB -0.072 68.637 68.868 -0.265 0.000 0.912 591 T HN 0.079 nan 8.240 nan 0.000 0.489 592 A N 0.994 123.709 122.820 -0.176 0.000 2.548 592 A HA 0.500 4.820 4.320 -0.000 0.000 0.247 592 A C 1.749 179.275 177.584 -0.097 0.000 1.067 592 A CA 0.291 52.250 52.037 -0.130 0.000 0.757 592 A CB -1.162 17.763 19.000 -0.124 0.000 0.996 592 A HN 1.472 nan 8.150 nan 0.000 0.504 593 G N 1.891 110.643 108.800 -0.078 0.000 2.179 593 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 593 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 593 G C 0.257 175.126 174.900 -0.052 0.000 0.977 593 G CA 0.847 45.912 45.100 -0.057 0.000 0.641 593 G HN 0.859 nan 8.290 nan 0.000 0.533 594 K N 0.891 121.253 120.400 -0.065 0.000 2.118 594 K HA 0.529 4.849 4.320 -0.000 0.000 0.254 594 K C -2.432 174.130 176.600 -0.065 0.000 0.961 594 K CA -1.959 54.294 56.287 -0.056 0.000 0.876 594 K CB 1.286 33.753 32.500 -0.055 0.000 1.077 594 K HN -0.015 nan 8.250 nan 0.000 0.440 595 P HA 0.056 nan 4.420 nan 0.000 0.269 595 P C -0.494 176.748 177.300 -0.095 0.000 1.209 595 P CA -0.055 63.017 63.100 -0.047 0.000 0.776 595 P CB 0.356 32.044 31.700 -0.020 0.000 0.876 596 I N 2.212 122.706 120.570 -0.125 0.000 2.533 596 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 596 I C 0.509 176.440 176.117 -0.310 0.000 1.109 596 I CA -0.291 60.824 61.300 -0.308 0.000 1.412 596 I CB 0.178 37.874 38.000 -0.506 0.000 1.396 596 I HN 0.179 nan 8.210 nan 0.000 0.543 597 L N 8.733 129.745 121.223 -0.352 0.000 2.272 597 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 597 L C -0.579 176.121 176.870 -0.283 0.000 1.045 597 L CA 0.158 54.837 54.840 -0.267 0.000 0.842 597 L CB -0.217 41.641 42.059 -0.336 0.000 1.224 597 L HN 0.236 nan 8.230 nan 0.000 0.430 598 F N 0.000 119.975 119.950 0.042 0.000 2.286 598 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 598 F CA 0.000 58.081 58.000 0.135 0.000 1.383 598 F CB 0.000 39.069 39.000 0.116 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574