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 3hih_1_A DATA FIRST_RESID 371 DATA SEQUENCE DCHLSDMLQQ LHSVNASKPS ERGLVRQEEA EDPACIPIFW VSKWVDYSDK DATA SEQUENCE YGLGYQLCDN SVGVLFNDST RLILYNDGDS LQYIERDGTE SYLTVSSHPN DATA SEQUENCE SLMKKITLLK YFRNYMSEHL LKAGANITPR EGDELARLPY LRTWFRTRSA DATA SEQUENCE IILHLSNGSV QINFFQDHTK LILCPLMAAV TYIDEKRDFR TYRLSLLEEY DATA SEQUENCE GCCKELASRL RYARTMVDKL LSS 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 371 D HA 0.000 nan 4.640 nan 0.000 0.175 371 D C 0.000 176.295 176.300 -0.008 0.000 2.045 371 D CA 0.000 54.021 54.000 0.034 0.000 0.868 371 D CB 0.000 40.878 40.800 0.130 0.000 0.688 372 C N 2.972 122.225 119.300 -0.078 0.000 2.450 372 C HA -0.055 4.404 4.460 -0.003 0.000 0.279 372 C C 2.089 177.056 174.990 -0.038 0.000 1.335 372 C CA 1.038 60.001 59.018 -0.091 0.000 1.749 372 C CB -0.713 26.933 27.740 -0.158 0.000 1.963 372 C HN 0.626 nan 8.230 nan 0.000 0.501 373 H N 0.715 119.809 119.070 0.040 0.000 2.357 373 H HA -0.040 4.514 4.556 -0.003 0.000 0.301 373 H C 2.334 177.675 175.328 0.022 0.000 1.082 373 H CA 1.459 57.532 56.048 0.043 0.000 1.342 373 H CB -0.614 29.192 29.762 0.073 0.000 1.389 373 H HN 0.569 nan 8.280 nan 0.000 0.511 374 L N 0.121 121.419 121.223 0.126 0.000 2.046 374 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 374 L C 2.520 179.392 176.870 0.004 0.000 1.077 374 L CA 1.143 55.987 54.840 0.008 0.000 0.747 374 L CB -0.310 41.709 42.059 -0.066 0.000 0.896 374 L HN 0.162 nan 8.230 nan 0.000 0.432 375 S N -0.497 115.211 115.700 0.014 0.000 2.368 375 S HA -0.176 4.292 4.470 -0.003 0.000 0.224 375 S C 1.509 176.118 174.600 0.015 0.000 1.029 375 S CA 1.254 59.457 58.200 0.004 0.000 0.988 375 S CB -0.271 62.929 63.200 -0.001 0.000 0.838 375 S HN 0.436 nan 8.310 nan 0.000 0.462 376 D N 1.359 121.784 120.400 0.041 0.000 2.097 376 D HA -0.048 4.590 4.640 -0.003 0.000 0.195 376 D C 1.943 178.265 176.300 0.036 0.000 0.989 376 D CA 0.916 54.946 54.000 0.050 0.000 0.827 376 D CB -0.264 40.592 40.800 0.094 0.000 0.966 376 D HN 0.243 nan 8.370 nan 0.000 0.456 377 M N 0.050 119.673 119.600 0.037 0.000 2.108 377 M HA -0.141 4.337 4.480 -0.003 0.000 0.261 377 M C 2.273 178.571 176.300 -0.003 0.000 1.066 377 M CA 0.738 56.047 55.300 0.014 0.000 1.107 377 M CB -0.598 32.003 32.600 0.002 0.000 1.356 377 M HN 0.081 nan 8.290 nan 0.000 0.406 378 L N 0.463 121.680 121.223 -0.011 0.000 2.046 378 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 378 L C 2.641 179.503 176.870 -0.013 0.000 1.077 378 L CA 2.101 56.929 54.840 -0.020 0.000 0.747 378 L CB -1.127 40.916 42.059 -0.026 0.000 0.896 378 L HN 0.329 nan 8.230 nan 0.000 0.432 379 Q N -0.781 119.016 119.800 -0.005 0.000 2.084 379 Q HA -0.272 4.067 4.340 -0.003 0.000 0.202 379 Q C 2.271 178.269 176.000 -0.004 0.000 0.978 379 Q CA 2.165 57.966 55.803 -0.004 0.000 0.844 379 Q CB -0.458 28.281 28.738 0.002 0.000 0.898 379 Q HN 0.820 nan 8.270 nan 0.000 0.426 380 Q N -0.417 119.384 119.800 0.002 0.000 2.119 380 Q HA 0.012 4.350 4.340 -0.003 0.000 0.201 380 Q C 2.339 178.336 176.000 -0.005 0.000 0.972 380 Q CA 1.718 57.523 55.803 0.002 0.000 0.847 380 Q CB -0.133 28.611 28.738 0.011 0.000 0.903 380 Q HN 0.474 nan 8.270 nan 0.000 0.433 381 L N -0.934 120.283 121.223 -0.009 0.000 2.109 381 L HA -0.195 4.144 4.340 -0.003 0.000 0.207 381 L C 2.603 179.462 176.870 -0.019 0.000 1.086 381 L CA 1.060 55.891 54.840 -0.015 0.000 0.760 381 L CB -0.572 41.477 42.059 -0.017 0.000 0.910 381 L HN 0.318 nan 8.230 nan 0.000 0.437 382 H N -1.364 117.695 119.070 -0.018 0.000 2.319 382 H HA -0.200 4.354 4.556 -0.003 0.000 0.297 382 H C 2.616 177.932 175.328 -0.020 0.000 1.097 382 H CA 1.806 57.842 56.048 -0.020 0.000 1.285 382 H CB -0.089 29.662 29.762 -0.018 0.000 1.368 382 H HN 0.422 nan 8.280 nan 0.000 0.495 383 S N -1.236 114.453 115.700 -0.018 0.000 2.355 383 S HA -0.114 4.354 4.470 -0.003 0.000 0.222 383 S C 2.393 176.978 174.600 -0.025 0.000 1.031 383 S CA 1.314 59.502 58.200 -0.020 0.000 0.993 383 S CB -0.900 62.291 63.200 -0.015 0.000 0.859 383 S HN 0.429 nan 8.310 nan 0.000 0.453 384 V N 2.231 122.130 119.914 -0.025 0.000 2.343 384 V HA -0.173 3.946 4.120 -0.003 0.000 0.247 384 V C 1.769 177.840 176.094 -0.039 0.000 1.051 384 V CA 2.528 64.807 62.300 -0.034 0.000 1.036 384 V CB -0.925 30.877 31.823 -0.035 0.000 0.654 384 V HN 0.603 nan 8.190 nan 0.000 0.451 385 N N 0.222 118.901 118.700 -0.034 0.000 2.188 385 N HA -0.074 4.665 4.740 -0.003 0.000 0.184 385 N C 1.880 177.371 175.510 -0.031 0.000 1.018 385 N CA 1.118 54.147 53.050 -0.034 0.000 0.858 385 N CB -0.327 38.143 38.487 -0.028 0.000 0.989 385 N HN 0.553 nan 8.380 nan 0.000 0.426 386 A N 0.945 123.748 122.820 -0.028 0.000 2.070 386 A HA -0.117 4.201 4.320 -0.003 0.000 0.220 386 A C 2.172 179.739 177.584 -0.029 0.000 1.159 386 A CA 1.495 53.517 52.037 -0.026 0.000 0.656 386 A CB -0.479 18.507 19.000 -0.023 0.000 0.800 386 A HN 0.394 nan 8.150 nan 0.000 0.453 387 S N -0.735 114.945 115.700 -0.034 0.000 2.562 387 S HA 0.044 4.512 4.470 -0.003 0.000 0.221 387 S C 0.588 175.165 174.600 -0.039 0.000 0.975 387 S CA 0.473 58.650 58.200 -0.038 0.000 0.918 387 S CB -0.534 62.639 63.200 -0.045 0.000 0.772 387 S HN 0.501 nan 8.310 nan 0.000 0.531 388 K N 1.278 121.655 120.400 -0.038 0.000 3.689 388 K HA -0.096 4.222 4.320 -0.003 0.000 0.276 388 K C -2.184 174.390 176.600 -0.043 0.000 0.932 388 K CA 0.584 56.848 56.287 -0.038 0.000 0.758 388 K CB -1.246 31.235 32.500 -0.031 0.000 1.500 388 K HN 0.437 nan 8.250 nan 0.000 0.448 389 P HA -0.153 nan 4.420 nan 0.000 0.226 389 P C 1.000 178.266 177.300 -0.057 0.000 1.153 389 P CA 1.311 64.377 63.100 -0.058 0.000 0.777 389 P CB 0.210 31.865 31.700 -0.074 0.000 0.794 390 S N -1.076 114.588 115.700 -0.059 0.000 2.528 390 S HA 0.039 4.507 4.470 -0.003 0.000 0.219 390 S C 0.963 175.541 174.600 -0.038 0.000 0.985 390 S CA -0.006 58.162 58.200 -0.054 0.000 0.914 390 S CB -0.769 62.393 63.200 -0.062 0.000 0.776 390 S HN 0.175 nan 8.310 nan 0.000 0.526 391 E N 2.150 122.330 120.200 -0.034 0.000 2.122 391 E HA 0.271 4.619 4.350 -0.003 0.000 0.288 391 E C -0.542 176.046 176.600 -0.021 0.000 1.260 391 E CA -0.272 56.113 56.400 -0.026 0.000 1.344 391 E CB 0.224 29.909 29.700 -0.025 0.000 1.337 391 E HN 0.207 nan 8.360 nan 0.000 0.484 392 R N -0.518 119.972 120.500 -0.018 0.000 2.725 392 R HA 0.275 4.613 4.340 -0.003 0.000 0.277 392 R C 0.916 177.212 176.300 -0.006 0.000 0.987 392 R CA -0.692 55.401 56.100 -0.010 0.000 0.901 392 R CB 1.301 31.597 30.300 -0.006 0.000 1.207 392 R HN 0.374 nan 8.270 nan 0.000 0.463 393 G N 1.007 109.806 108.800 -0.002 0.000 2.404 393 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.215 393 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.215 393 G C 0.040 174.942 174.900 0.003 0.000 1.174 393 G CA 0.724 45.824 45.100 0.000 0.000 0.780 393 G HN 0.317 nan 8.290 nan 0.000 0.537 394 L N 1.203 122.431 121.223 0.010 0.000 2.342 394 L HA 0.589 4.928 4.340 -0.003 0.000 0.276 394 L C -0.371 176.512 176.870 0.021 0.000 0.997 394 L CA -0.766 54.082 54.840 0.013 0.000 0.838 394 L CB 2.039 44.109 42.059 0.017 0.000 1.224 394 L HN -0.095 nan 8.230 nan 0.000 0.416 395 V N 6.132 126.054 119.914 0.012 0.000 2.572 395 V HA 0.289 4.407 4.120 -0.003 0.000 0.291 395 V C 0.752 176.860 176.094 0.024 0.000 1.039 395 V CA 0.044 62.353 62.300 0.015 0.000 1.055 395 V CB 0.833 32.651 31.823 -0.008 0.000 0.969 395 V HN 0.722 nan 8.190 nan 0.000 0.482 396 R N 3.237 123.766 120.500 0.048 0.000 2.834 396 R HA 0.138 4.476 4.340 -0.003 0.000 0.362 396 R C 1.396 177.701 176.300 0.007 0.000 1.147 396 R CA -0.162 55.952 56.100 0.024 0.000 1.125 396 R CB 0.530 30.851 30.300 0.035 0.000 1.361 396 R HN 0.890 nan 8.270 nan 0.000 0.598 397 Q N 1.042 120.851 119.800 0.015 0.000 2.291 397 Q HA -0.186 4.153 4.340 -0.003 0.000 0.205 397 Q C 1.335 177.413 176.000 0.131 0.000 0.970 397 Q CA 1.470 57.279 55.803 0.010 0.000 0.876 397 Q CB 0.077 28.737 28.738 -0.131 0.000 0.935 397 Q HN 0.328 nan 8.270 nan 0.000 0.455 398 E N 1.623 121.878 120.200 0.092 0.000 2.160 398 E HA -0.243 4.105 4.350 -0.003 0.000 0.195 398 E C 1.290 177.879 176.600 -0.018 0.000 0.991 398 E CA 1.259 57.707 56.400 0.080 0.000 0.810 398 E CB -0.275 29.440 29.700 0.026 0.000 0.742 398 E HN 0.497 nan 8.360 nan 0.000 0.466 399 E N 0.857 120.947 120.200 -0.184 0.000 2.333 399 E HA -0.043 4.306 4.350 -0.003 0.000 0.198 399 E C 1.711 178.177 176.600 -0.222 0.000 1.007 399 E CA 1.128 57.264 56.400 -0.440 0.000 0.845 399 E CB -0.137 28.813 29.700 -1.250 0.000 0.766 399 E HN 0.486 nan 8.360 nan 0.000 0.507 400 A N 0.907 123.768 122.820 0.068 0.000 2.238 400 A HA 0.014 4.332 4.320 -0.003 0.000 0.210 400 A C 0.758 178.506 177.584 0.273 0.000 1.179 400 A CA -0.151 52.048 52.037 0.270 0.000 0.827 400 A CB 0.027 19.225 19.000 0.330 0.000 0.856 400 A HN 0.048 nan 8.150 nan 0.000 0.488 401 E N 0.907 121.213 120.200 0.177 0.000 2.384 401 E HA 0.213 4.561 4.350 -0.003 0.000 0.266 401 E C -1.137 175.455 176.600 -0.014 0.000 1.012 401 E CA 0.053 56.437 56.400 -0.026 0.000 0.901 401 E CB 0.564 30.203 29.700 -0.102 0.000 0.967 401 E HN 0.210 nan 8.360 nan 0.000 0.435 402 D N 3.661 124.036 120.400 -0.041 0.000 2.336 402 D HA 0.136 4.775 4.640 -0.003 0.000 0.248 402 D C -2.039 174.249 176.300 -0.020 0.000 1.326 402 D CA -2.099 51.896 54.000 -0.010 0.000 0.973 402 D CB 1.251 42.066 40.800 0.025 0.000 1.255 402 D HN 0.076 nan 8.370 nan 0.000 0.558 403 P HA -0.098 nan 4.420 nan 0.000 0.223 403 P C 1.068 178.370 177.300 0.004 0.000 1.144 403 P CA 0.496 63.588 63.100 -0.013 0.000 0.783 403 P CB 0.223 31.911 31.700 -0.019 0.000 0.771 404 A N -1.073 121.751 122.820 0.007 0.000 2.172 404 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 404 A C 2.022 179.620 177.584 0.024 0.000 1.154 404 A CA 1.100 53.146 52.037 0.015 0.000 0.701 404 A CB -1.326 17.683 19.000 0.016 0.000 0.789 404 A HN 0.283 nan 8.150 nan 0.000 0.465 405 C N -0.759 118.558 119.300 0.028 0.000 3.183 405 C HA 0.393 4.852 4.460 -0.003 0.000 0.285 405 C C 0.849 175.874 174.990 0.057 0.000 1.313 405 C CA -0.946 58.096 59.018 0.039 0.000 1.711 405 C CB -1.401 26.361 27.740 0.036 0.000 2.135 405 C HN 0.520 nan 8.230 nan 0.000 0.651 406 I N 4.275 124.885 120.570 0.066 0.000 2.826 406 I HA 0.030 4.199 4.170 -0.003 0.000 0.295 406 I C -1.762 174.448 176.117 0.155 0.000 1.213 406 I CA -0.616 60.758 61.300 0.124 0.000 1.436 406 I CB 0.392 38.459 38.000 0.110 0.000 1.348 406 I HN 0.032 nan 8.210 nan 0.000 0.570 407 P HA 0.051 nan 4.420 nan 0.000 0.269 407 P C 0.609 178.061 177.300 0.254 0.000 1.215 407 P CA 0.160 63.416 63.100 0.261 0.000 0.780 407 P CB 0.808 32.734 31.700 0.377 0.000 0.898 408 I N -0.204 120.402 120.570 0.059 0.000 2.480 408 I HA -0.030 4.138 4.170 -0.003 0.000 0.251 408 I C 0.528 176.310 176.117 -0.557 0.000 1.124 408 I CA 1.301 62.431 61.300 -0.283 0.000 1.444 408 I CB -0.139 37.584 38.000 -0.461 0.000 1.098 408 I HN 0.159 nan 8.210 nan 0.000 0.428 409 F N -0.413 119.612 119.950 0.124 0.000 2.556 409 F HA 0.436 4.961 4.527 -0.003 0.000 0.314 409 F C -0.614 175.318 175.800 0.219 0.000 1.106 409 F CA -1.099 56.903 58.000 0.002 0.000 0.911 409 F CB 1.515 40.511 39.000 -0.006 0.000 1.190 409 F HN -0.033 nan 8.300 nan 0.000 0.448 410 W N 0.891 122.352 121.300 0.267 0.000 3.042 410 W HA 0.809 5.468 4.660 -0.003 0.000 0.342 410 W C -2.272 174.347 176.519 0.167 0.000 1.240 410 W CA -1.519 55.932 57.345 0.177 0.000 1.166 410 W CB 0.309 29.867 29.460 0.164 0.000 1.469 410 W HN 0.276 nan 8.180 nan 0.000 0.579 411 V N 3.037 123.165 119.914 0.355 0.000 2.455 411 V HA 0.137 4.255 4.120 -0.003 0.000 0.273 411 V C 0.893 177.224 176.094 0.396 0.000 1.045 411 V CA 0.587 63.041 62.300 0.257 0.000 0.976 411 V CB 0.700 32.611 31.823 0.146 0.000 0.993 411 V HN 0.766 nan 8.190 nan 0.000 0.475 412 S N 3.720 119.589 115.700 0.282 0.000 2.492 412 S HA 0.279 4.748 4.470 -0.003 0.000 0.218 412 S C 0.450 175.207 174.600 0.262 0.000 1.016 412 S CA -0.144 58.243 58.200 0.311 0.000 0.916 412 S CB 0.243 63.543 63.200 0.167 0.000 0.791 412 S HN 0.686 nan 8.310 nan 0.000 0.513 413 K N 0.809 121.353 120.400 0.241 0.000 2.527 413 K HA 0.480 4.798 4.320 -0.003 0.000 0.260 413 K C -1.705 175.060 176.600 0.276 0.000 0.937 413 K CA -0.772 55.619 56.287 0.173 0.000 0.826 413 K CB 2.253 34.803 32.500 0.084 0.000 1.359 413 K HN 0.471 nan 8.250 nan 0.000 0.434 414 W N -0.013 121.345 121.300 0.096 0.000 3.167 414 W HA 0.684 5.343 4.660 -0.002 0.000 0.324 414 W C -1.828 174.722 176.519 0.052 0.000 1.230 414 W CA -0.971 56.397 57.345 0.039 0.000 1.184 414 W CB 0.438 29.883 29.460 -0.025 0.000 1.414 414 W HN 0.190 nan 8.180 nan 0.000 0.551 415 V N 2.304 122.354 119.914 0.226 0.000 2.524 415 V HA 0.104 4.222 4.120 -0.003 0.000 0.297 415 V C -0.863 175.375 176.094 0.242 0.000 1.035 415 V CA -0.280 62.118 62.300 0.163 0.000 0.867 415 V CB 1.507 33.511 31.823 0.301 0.000 1.004 415 V HN 0.542 nan 8.190 nan 0.000 0.426 416 D N 3.419 123.994 120.400 0.291 0.000 2.411 416 D HA 0.169 4.807 4.640 -0.003 0.000 0.225 416 D C -0.584 175.907 176.300 0.318 0.000 1.156 416 D CA -0.109 54.040 54.000 0.250 0.000 0.874 416 D CB 0.735 41.749 40.800 0.357 0.000 1.034 416 D HN 0.476 nan 8.370 nan 0.000 0.502 417 Y N 2.493 122.966 120.300 0.288 0.000 2.774 417 Y HA 0.127 4.675 4.550 -0.003 0.000 0.305 417 Y C 1.627 177.706 175.900 0.299 0.000 1.067 417 Y CA -0.710 57.582 58.100 0.321 0.000 1.304 417 Y CB -0.274 38.495 38.460 0.515 0.000 1.209 417 Y HN 0.368 nan 8.280 nan 0.000 0.543 418 S N -2.463 113.528 115.700 0.484 0.000 2.515 418 S HA -0.163 4.305 4.470 -0.003 0.000 0.231 418 S C 1.628 176.403 174.600 0.292 0.000 0.987 418 S CA 0.970 59.430 58.200 0.434 0.000 0.936 418 S CB -0.707 62.850 63.200 0.595 0.000 0.766 418 S HN 0.559 nan 8.310 nan 0.000 0.528 419 D N 0.019 120.581 120.400 0.271 0.000 2.348 419 D HA 0.106 4.744 4.640 -0.003 0.000 0.216 419 D C 1.480 177.806 176.300 0.042 0.000 0.970 419 D CA 0.901 54.992 54.000 0.152 0.000 0.889 419 D CB -0.305 40.581 40.800 0.143 0.000 0.912 419 D HN 0.720 nan 8.370 nan 0.000 0.524 420 K N -2.728 117.649 120.400 -0.038 0.000 2.770 420 K HA 0.165 4.483 4.320 -0.003 0.000 0.195 420 K C 0.635 176.913 176.600 -0.537 0.000 1.515 420 K CA -0.136 55.895 56.287 -0.426 0.000 1.199 420 K CB 0.690 32.725 32.500 -0.775 0.000 1.681 420 K HN 0.261 nan 8.250 nan 0.000 0.586 421 Y N -0.861 119.420 120.300 -0.032 0.000 2.736 421 Y HA 0.445 4.993 4.550 -0.003 0.000 0.272 421 Y C 0.955 177.033 175.900 0.296 0.000 1.118 421 Y CA 0.412 58.556 58.100 0.073 0.000 1.248 421 Y CB 1.435 39.819 38.460 -0.126 0.000 1.437 421 Y HN 0.224 nan 8.280 nan 0.000 0.481 422 G N -0.351 108.728 108.800 0.465 0.000 2.356 422 G HA2 0.218 4.176 3.960 -0.003 0.000 0.266 422 G HA3 0.218 4.176 3.960 -0.003 0.000 0.266 422 G C -2.367 172.680 174.900 0.245 0.000 1.312 422 G CA -0.702 44.611 45.100 0.356 0.000 0.922 422 G HN -0.004 nan 8.290 nan 0.000 0.480 423 L N 2.093 123.291 121.223 -0.043 0.000 2.316 423 L HA 0.729 5.068 4.340 -0.003 0.000 0.280 423 L C 0.601 177.156 176.870 -0.525 0.000 1.006 423 L CA 0.201 54.834 54.840 -0.345 0.000 0.836 423 L CB 0.417 41.970 42.059 -0.844 0.000 1.221 423 L HN 1.175 nan 8.230 nan 0.000 0.418 424 G N 4.656 112.886 108.800 -0.950 0.000 2.400 424 G HA2 0.529 4.487 3.960 -0.003 0.000 0.301 424 G HA3 0.529 4.487 3.960 -0.003 0.000 0.301 424 G C -1.451 173.192 174.900 -0.428 0.000 1.154 424 G CA -0.244 44.057 45.100 -1.332 0.000 0.852 424 G HN 0.715 nan 8.290 nan 0.000 0.511 425 Y N -1.525 118.570 120.300 -0.342 0.000 2.609 425 Y HA 0.687 5.236 4.550 -0.002 0.000 0.336 425 Y C -0.814 175.043 175.900 -0.072 0.000 1.129 425 Y CA -1.453 56.575 58.100 -0.120 0.000 1.040 425 Y CB 1.466 39.869 38.460 -0.096 0.000 1.310 425 Y HN 0.555 nan 8.280 nan 0.000 0.460 426 Q N 2.562 122.432 119.800 0.118 0.000 2.337 426 Q HA 0.622 4.960 4.340 -0.003 0.000 0.266 426 Q C -1.573 174.522 176.000 0.158 0.000 1.023 426 Q CA -0.868 54.964 55.803 0.048 0.000 0.829 426 Q CB 1.868 30.628 28.738 0.036 0.000 1.306 426 Q HN 0.907 nan 8.270 nan 0.000 0.449 427 L N 1.650 122.927 121.223 0.090 0.000 2.416 427 L HA 0.260 4.598 4.340 -0.003 0.000 0.262 427 L C 1.632 178.452 176.870 -0.084 0.000 1.093 427 L CA -0.849 54.018 54.840 0.044 0.000 0.801 427 L CB 0.759 42.853 42.059 0.059 0.000 1.191 427 L HN 0.944 nan 8.230 nan 0.000 0.459 428 C N -2.328 116.785 119.300 -0.313 0.000 2.449 428 C HA -0.064 4.395 4.460 -0.003 0.000 0.283 428 C C 1.552 176.373 174.990 -0.281 0.000 1.453 428 C CA 0.242 58.949 59.018 -0.518 0.000 1.779 428 C CB -1.394 25.449 27.740 -1.494 0.000 1.779 428 C HN 0.917 nan 8.230 nan 0.000 0.546 429 D N 0.219 120.551 120.400 -0.113 0.000 2.328 429 D HA 0.002 4.640 4.640 -0.003 0.000 0.221 429 D C 0.549 176.847 176.300 -0.005 0.000 1.072 429 D CA 0.328 54.312 54.000 -0.027 0.000 0.850 429 D CB -1.369 39.504 40.800 0.120 0.000 0.922 429 D HN 0.734 nan 8.370 nan 0.000 0.516 430 N N -0.698 117.986 118.700 -0.026 0.000 2.965 430 N HA -0.195 4.543 4.740 -0.003 0.000 0.232 430 N C -0.423 175.074 175.510 -0.022 0.000 0.913 430 N CA 0.701 53.740 53.050 -0.019 0.000 0.981 430 N CB -1.418 37.063 38.487 -0.011 0.000 1.077 430 N HN 0.393 nan 8.380 nan 0.000 0.589 431 S N 0.282 115.966 115.700 -0.027 0.000 2.568 431 S HA 0.450 4.919 4.470 -0.003 0.000 0.282 431 S C 0.407 174.929 174.600 -0.131 0.000 1.338 431 S CA -0.224 57.925 58.200 -0.084 0.000 1.045 431 S CB 1.548 64.659 63.200 -0.148 0.000 0.873 431 S HN 0.517 nan 8.310 nan 0.000 0.516 432 V N -0.531 119.271 119.914 -0.186 0.000 2.680 432 V HA 0.983 5.101 4.120 -0.003 0.000 0.309 432 V C 0.293 176.113 176.094 -0.457 0.000 1.052 432 V CA -0.260 61.866 62.300 -0.289 0.000 0.908 432 V CB 1.148 32.867 31.823 -0.172 0.000 1.001 432 V HN 1.229 nan 8.190 nan 0.000 0.431 433 G N 1.798 110.048 108.800 -0.917 0.000 2.605 433 G HA2 0.750 4.709 3.960 -0.003 0.000 0.296 433 G HA3 0.750 4.709 3.960 -0.003 0.000 0.296 433 G C -1.553 172.756 174.900 -0.985 0.000 1.304 433 G CA -0.929 43.590 45.100 -0.968 0.000 0.941 433 G HN 1.140 nan 8.290 nan 0.000 0.475 434 V N 0.527 120.110 119.914 -0.553 0.000 2.808 434 V HA 0.478 4.597 4.120 -0.003 0.000 0.308 434 V C -1.141 174.713 176.094 -0.401 0.000 1.099 434 V CA -0.796 61.137 62.300 -0.612 0.000 0.920 434 V CB 1.888 33.108 31.823 -1.004 0.000 1.014 434 V HN 0.706 nan 8.190 nan 0.000 0.425 435 L N 5.012 126.106 121.223 -0.217 0.000 2.264 435 L HA 0.654 4.993 4.340 -0.003 0.000 0.287 435 L C -0.720 176.124 176.870 -0.043 0.000 1.039 435 L CA 0.007 54.832 54.840 -0.025 0.000 0.829 435 L CB 0.113 42.273 42.059 0.167 0.000 1.211 435 L HN 0.432 nan 8.230 nan 0.000 0.427 436 F N 3.085 123.143 119.950 0.179 0.000 2.406 436 F HA 0.260 4.785 4.527 -0.003 0.000 0.327 436 F C 1.772 177.690 175.800 0.197 0.000 1.153 436 F CA -0.048 58.071 58.000 0.198 0.000 1.218 436 F CB 0.302 39.408 39.000 0.177 0.000 1.215 436 F HN 0.486 nan 8.300 nan 0.000 0.570 437 N N 0.992 119.940 118.700 0.414 0.000 2.272 437 N HA -0.178 4.560 4.740 -0.003 0.000 0.185 437 N C 1.154 176.789 175.510 0.208 0.000 1.014 437 N CA 1.375 54.589 53.050 0.274 0.000 0.870 437 N CB -0.561 38.059 38.487 0.220 0.000 0.975 437 N HN 0.611 nan 8.380 nan 0.000 0.433 438 D N -0.654 119.879 120.400 0.223 0.000 2.352 438 D HA 0.043 4.681 4.640 -0.003 0.000 0.232 438 D C -0.053 176.331 176.300 0.141 0.000 1.055 438 D CA 0.223 54.313 54.000 0.149 0.000 0.891 438 D CB -0.125 40.742 40.800 0.111 0.000 0.897 438 D HN -0.067 nan 8.370 nan 0.000 0.529 439 S N -1.767 114.039 115.700 0.177 0.000 3.084 439 S HA -0.197 4.272 4.470 -0.003 0.000 0.277 439 S C 0.637 175.295 174.600 0.097 0.000 1.295 439 S CA 1.053 59.333 58.200 0.132 0.000 1.170 439 S CB -2.694 60.554 63.200 0.080 0.000 1.412 439 S HN 0.853 nan 8.310 nan 0.000 0.669 440 T N -0.158 114.489 114.554 0.155 0.000 2.874 440 T HA 0.733 5.081 4.350 -0.003 0.000 0.281 440 T C -0.149 174.682 174.700 0.218 0.000 0.994 440 T CA -0.691 61.463 62.100 0.090 0.000 1.015 440 T CB 1.270 70.219 68.868 0.135 0.000 1.028 440 T HN 0.418 nan 8.240 nan 0.000 0.523 441 R N 0.209 120.730 120.500 0.035 0.000 2.673 441 R HA 0.718 5.056 4.340 -0.003 0.000 0.281 441 R C -1.663 174.725 176.300 0.146 0.000 0.991 441 R CA -0.964 55.172 56.100 0.061 0.000 0.896 441 R CB 1.893 32.120 30.300 -0.121 0.000 1.201 441 R HN 0.550 nan 8.270 nan 0.000 0.457 442 L N 3.038 124.382 121.223 0.201 0.000 2.410 442 L HA 0.616 4.954 4.340 -0.003 0.000 0.270 442 L C -1.694 175.192 176.870 0.027 0.000 0.983 442 L CA -0.558 54.433 54.840 0.251 0.000 0.822 442 L CB 1.911 44.240 42.059 0.449 0.000 1.285 442 L HN 0.564 nan 8.230 nan 0.000 0.409 443 I N 5.090 125.651 120.570 -0.014 0.000 2.498 443 I HA 0.474 4.642 4.170 -0.003 0.000 0.290 443 I C -1.137 174.906 176.117 -0.124 0.000 1.032 443 I CA -0.439 60.769 61.300 -0.153 0.000 1.073 443 I CB 1.945 39.805 38.000 -0.233 0.000 1.251 443 I HN 0.474 nan 8.210 nan 0.000 0.426 444 L N 7.609 128.745 121.223 -0.145 0.000 2.298 444 L HA 0.540 4.878 4.340 -0.003 0.000 0.284 444 L C -0.920 175.901 176.870 -0.081 0.000 1.013 444 L CA -0.055 54.766 54.840 -0.031 0.000 0.824 444 L CB 0.293 42.353 42.059 0.002 0.000 1.221 444 L HN 0.370 nan 8.230 nan 0.000 0.418 445 Y N 2.546 122.863 120.300 0.028 0.000 2.335 445 Y HA 0.049 4.597 4.550 -0.003 0.000 0.348 445 Y C 1.598 177.511 175.900 0.021 0.000 1.280 445 Y CA 0.407 58.526 58.100 0.031 0.000 1.504 445 Y CB 0.474 38.965 38.460 0.051 0.000 1.366 445 Y HN 0.792 nan 8.280 nan 0.000 0.621 446 N N 0.182 118.990 118.700 0.181 0.000 2.521 446 N HA -0.132 4.606 4.740 -0.003 0.000 0.188 446 N C 0.391 175.953 175.510 0.088 0.000 1.146 446 N CA 0.975 54.084 53.050 0.098 0.000 0.893 446 N CB -0.579 37.952 38.487 0.074 0.000 0.975 446 N HN 0.683 nan 8.380 nan 0.000 0.451 447 D N -1.119 119.350 120.400 0.114 0.000 2.363 447 D HA 0.079 4.718 4.640 -0.003 0.000 0.220 447 D C 1.352 177.688 176.300 0.060 0.000 0.994 447 D CA 0.636 54.678 54.000 0.071 0.000 0.890 447 D CB -0.655 40.177 40.800 0.054 0.000 0.906 447 D HN 0.306 nan 8.370 nan 0.000 0.530 448 G N 0.403 109.247 108.800 0.073 0.000 2.184 448 G HA2 -0.342 3.617 3.960 -0.003 0.000 0.264 448 G HA3 -0.342 3.617 3.960 -0.003 0.000 0.264 448 G C 0.660 175.593 174.900 0.055 0.000 0.975 448 G CA 0.620 45.753 45.100 0.055 0.000 0.642 448 G HN 0.535 nan 8.290 nan 0.000 0.536 449 D N -0.912 119.528 120.400 0.067 0.000 2.218 449 D HA 0.206 4.844 4.640 -0.003 0.000 0.307 449 D C 0.984 177.328 176.300 0.073 0.000 1.086 449 D CA 0.780 54.809 54.000 0.047 0.000 0.886 449 D CB 0.251 41.061 40.800 0.016 0.000 1.645 449 D HN 0.224 nan 8.370 nan 0.000 0.523 450 S N 0.733 116.502 115.700 0.115 0.000 2.528 450 S HA 0.495 4.963 4.470 -0.003 0.000 0.277 450 S C -0.117 174.676 174.600 0.322 0.000 1.297 450 S CA -0.246 58.045 58.200 0.150 0.000 1.052 450 S CB 0.852 64.065 63.200 0.022 0.000 0.917 450 S HN 0.176 nan 8.310 nan 0.000 0.492 451 L N 2.639 124.029 121.223 0.278 0.000 2.341 451 L HA 0.566 4.904 4.340 -0.003 0.000 0.267 451 L C -0.082 176.981 176.870 0.320 0.000 1.009 451 L CA -0.602 54.404 54.840 0.276 0.000 0.819 451 L CB 1.778 43.924 42.059 0.145 0.000 1.323 451 L HN 0.530 nan 8.230 nan 0.000 0.425 452 Q N 1.591 121.535 119.800 0.239 0.000 2.330 452 Q HA 0.352 4.690 4.340 -0.003 0.000 0.269 452 Q C -1.997 174.012 176.000 0.016 0.000 1.022 452 Q CA -0.663 55.132 55.803 -0.012 0.000 0.796 452 Q CB 2.192 30.914 28.738 -0.027 0.000 1.271 452 Q HN 0.523 nan 8.270 nan 0.000 0.450 453 Y N 4.798 124.989 120.300 -0.182 0.000 2.364 453 Y HA 0.533 5.082 4.550 -0.003 0.000 0.340 453 Y C -1.318 174.482 175.900 -0.167 0.000 0.975 453 Y CA -1.011 57.018 58.100 -0.117 0.000 1.089 453 Y CB 1.011 39.434 38.460 -0.062 0.000 1.192 453 Y HN 0.561 nan 8.280 nan 0.000 0.454 454 I N 5.879 126.010 120.570 -0.731 0.000 2.411 454 I HA 0.276 4.445 4.170 -0.003 0.000 0.284 454 I C -0.267 175.375 176.117 -0.793 0.000 1.012 454 I CA -0.786 60.119 61.300 -0.658 0.000 1.119 454 I CB 1.634 39.271 38.000 -0.605 0.000 1.261 454 I HN 0.603 nan 8.210 nan 0.000 0.448 455 E N 3.088 122.917 120.200 -0.617 0.000 2.376 455 E HA 0.297 4.646 4.350 -0.003 0.000 0.254 455 E C 1.608 178.073 176.600 -0.225 0.000 1.213 455 E CA 0.243 56.397 56.400 -0.411 0.000 0.945 455 E CB 0.683 30.266 29.700 -0.195 0.000 1.057 455 E HN 0.543 nan 8.360 nan 0.000 0.479 456 R N 1.566 121.998 120.500 -0.113 0.000 2.117 456 R HA -0.176 4.162 4.340 -0.003 0.000 0.243 456 R C 1.237 177.508 176.300 -0.049 0.000 1.143 456 R CA 2.314 58.381 56.100 -0.055 0.000 0.968 456 R CB -1.354 28.939 30.300 -0.012 0.000 0.863 456 R HN 0.735 nan 8.270 nan 0.000 0.444 457 D N -1.962 118.407 120.400 -0.052 0.000 2.319 457 D HA 0.194 4.833 4.640 -0.003 0.000 0.230 457 D C 1.127 177.399 176.300 -0.047 0.000 1.094 457 D CA 0.581 54.560 54.000 -0.035 0.000 0.856 457 D CB -0.423 40.364 40.800 -0.021 0.000 0.915 457 D HN 0.738 nan 8.370 nan 0.000 0.517 458 G N 0.011 108.758 108.800 -0.088 0.000 2.148 458 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.254 458 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.254 458 G C 0.358 175.195 174.900 -0.105 0.000 0.981 458 G CA 0.418 45.455 45.100 -0.106 0.000 0.670 458 G HN 0.440 nan 8.290 nan 0.000 0.528 459 T N 1.847 116.340 114.554 -0.101 0.000 2.817 459 T HA 0.407 4.755 4.350 -0.003 0.000 0.295 459 T C 0.444 175.061 174.700 -0.139 0.000 0.958 459 T CA 0.770 62.822 62.100 -0.080 0.000 1.157 459 T CB 1.139 69.976 68.868 -0.052 0.000 0.898 459 T HN 0.599 nan 8.240 nan 0.000 0.536 460 E N 2.728 122.858 120.200 -0.116 0.000 2.202 460 E HA 0.579 4.927 4.350 -0.003 0.000 0.272 460 E C -0.849 175.664 176.600 -0.145 0.000 0.951 460 E CA -0.779 55.507 56.400 -0.189 0.000 0.813 460 E CB 1.682 31.257 29.700 -0.209 0.000 1.151 460 E HN 0.592 nan 8.360 nan 0.000 0.398 461 S N 1.931 117.499 115.700 -0.219 0.000 2.607 461 S HA 0.598 5.067 4.470 -0.003 0.000 0.273 461 S C -1.367 173.048 174.600 -0.308 0.000 1.148 461 S CA -0.822 57.304 58.200 -0.122 0.000 0.833 461 S CB 0.653 63.877 63.200 0.039 0.000 1.130 461 S HN 0.487 nan 8.310 nan 0.000 0.470 462 Y N 0.735 121.084 120.300 0.082 0.000 2.429 462 Y HA 0.811 5.359 4.550 -0.003 0.000 0.342 462 Y C 0.085 176.018 175.900 0.055 0.000 1.004 462 Y CA -0.916 57.230 58.100 0.077 0.000 1.075 462 Y CB 1.775 40.256 38.460 0.036 0.000 1.214 462 Y HN 0.952 nan 8.280 nan 0.000 0.455 463 L N -0.951 120.384 121.223 0.186 0.000 2.656 463 L HA 0.956 5.294 4.340 -0.003 0.000 0.252 463 L C -0.929 175.989 176.870 0.079 0.000 1.129 463 L CA -1.220 53.680 54.840 0.099 0.000 0.962 463 L CB 2.079 44.168 42.059 0.051 0.000 1.565 463 L HN 0.515 nan 8.230 nan 0.000 0.389 464 T N -2.740 111.828 114.554 0.023 0.000 2.908 464 T HA 0.525 4.873 4.350 -0.003 0.000 0.290 464 T C 0.803 175.471 174.700 -0.052 0.000 1.034 464 T CA -0.478 61.620 62.100 -0.002 0.000 1.010 464 T CB 1.926 70.775 68.868 -0.031 0.000 1.068 464 T HN 0.421 nan 8.240 nan 0.000 0.481 465 V N 1.905 121.790 119.914 -0.049 0.000 2.332 465 V HA -0.196 3.922 4.120 -0.003 0.000 0.248 465 V C 3.002 178.876 176.094 -0.367 0.000 1.055 465 V CA 2.563 64.805 62.300 -0.096 0.000 1.038 465 V CB -1.156 30.657 31.823 -0.016 0.000 0.651 465 V HN 1.102 nan 8.190 nan 0.000 0.450 466 S N 0.910 116.414 115.700 -0.326 0.000 2.469 466 S HA -0.170 4.298 4.470 -0.003 0.000 0.238 466 S C 1.950 176.266 174.600 -0.472 0.000 0.998 466 S CA 1.334 59.263 58.200 -0.452 0.000 0.957 466 S CB -0.638 62.457 63.200 -0.175 0.000 0.764 466 S HN 0.758 nan 8.310 nan 0.000 0.514 467 S N 0.656 116.177 115.700 -0.298 0.000 2.561 467 S HA -0.029 4.439 4.470 -0.003 0.000 0.225 467 S C 0.344 174.884 174.600 -0.101 0.000 0.977 467 S CA 0.173 58.280 58.200 -0.156 0.000 0.926 467 S CB -1.196 61.961 63.200 -0.073 0.000 0.769 467 S HN 0.699 nan 8.310 nan 0.000 0.533 468 H N 2.471 121.536 119.070 -0.008 0.000 2.284 468 H HA -0.076 4.479 4.556 -0.003 0.000 0.322 468 H C -2.384 172.927 175.328 -0.029 0.000 0.973 468 H CA 0.281 56.318 56.048 -0.018 0.000 1.076 468 H CB -1.502 28.252 29.762 -0.014 0.000 1.596 468 H HN 0.531 nan 8.280 nan 0.000 0.361 469 P HA -0.032 nan 4.420 nan 0.000 0.270 469 P C 0.098 177.389 177.300 -0.016 0.000 1.242 469 P CA 0.186 63.283 63.100 -0.005 0.000 0.768 469 P CB 0.669 32.342 31.700 -0.044 0.000 0.820 470 N N 1.728 120.419 118.700 -0.014 0.000 2.149 470 N HA -0.178 4.560 4.740 -0.003 0.000 0.188 470 N C 1.749 177.225 175.510 -0.057 0.000 1.019 470 N CA 1.497 54.530 53.050 -0.028 0.000 0.857 470 N CB -0.178 38.296 38.487 -0.022 0.000 0.997 470 N HN 0.485 nan 8.380 nan 0.000 0.426 471 S N 0.541 116.199 115.700 -0.071 0.000 2.447 471 S HA -0.025 4.443 4.470 -0.003 0.000 0.233 471 S C 1.523 176.029 174.600 -0.158 0.000 1.006 471 S CA 0.731 58.872 58.200 -0.098 0.000 0.957 471 S CB -0.158 62.988 63.200 -0.090 0.000 0.773 471 S HN 0.277 nan 8.310 nan 0.000 0.507 472 L N 0.449 121.570 121.223 -0.171 0.000 2.693 472 L HA 0.287 4.625 4.340 -0.003 0.000 0.235 472 L C 2.521 179.305 176.870 -0.144 0.000 1.127 472 L CA 0.124 54.824 54.840 -0.233 0.000 0.914 472 L CB -0.057 41.819 42.059 -0.304 0.000 1.193 472 L HN 0.355 nan 8.230 nan 0.000 0.502 473 M N 0.222 119.767 119.600 -0.093 0.000 2.108 473 M HA -0.232 4.246 4.480 -0.003 0.000 0.261 473 M C 2.661 178.917 176.300 -0.074 0.000 1.066 473 M CA 2.608 57.875 55.300 -0.055 0.000 1.107 473 M CB -0.561 32.012 32.600 -0.045 0.000 1.356 473 M HN 0.353 nan 8.290 nan 0.000 0.406 474 K N -0.406 119.930 120.400 -0.108 0.000 2.032 474 K HA -0.182 4.136 4.320 -0.003 0.000 0.209 474 K C 2.101 178.613 176.600 -0.147 0.000 1.048 474 K CA 2.389 58.599 56.287 -0.128 0.000 0.927 474 K CB -0.769 31.648 32.500 -0.139 0.000 0.712 474 K HN 0.839 nan 8.250 nan 0.000 0.441 475 K N -0.263 120.016 120.400 -0.202 0.000 2.097 475 K HA 0.099 4.417 4.320 -0.003 0.000 0.205 475 K C 2.224 178.883 176.600 0.098 0.000 1.050 475 K CA 1.724 57.892 56.287 -0.198 0.000 0.938 475 K CB -0.271 31.953 32.500 -0.460 0.000 0.718 475 K HN 0.287 nan 8.250 nan 0.000 0.442 476 I N 0.728 121.314 120.570 0.026 0.000 2.179 476 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 476 I C 2.128 178.291 176.117 0.076 0.000 1.088 476 I CA 1.263 62.607 61.300 0.073 0.000 1.357 476 I CB -0.497 37.534 38.000 0.052 0.000 1.051 476 I HN 0.161 nan 8.210 nan 0.000 0.409 477 T N 1.492 116.062 114.554 0.025 0.000 2.684 477 T HA -0.177 4.171 4.350 -0.003 0.000 0.267 477 T C 1.946 176.654 174.700 0.013 0.000 1.036 477 T CA 1.437 63.541 62.100 0.006 0.000 1.148 477 T CB -0.388 68.452 68.868 -0.046 0.000 0.863 477 T HN 0.228 nan 8.240 nan 0.000 0.436 478 L N 0.293 121.512 121.223 -0.007 0.000 2.046 478 L HA -0.033 4.305 4.340 -0.003 0.000 0.208 478 L C 2.491 179.484 176.870 0.205 0.000 1.077 478 L CA 1.009 55.838 54.840 -0.019 0.000 0.747 478 L CB -0.549 41.539 42.059 0.048 0.000 0.896 478 L HN 0.231 nan 8.230 nan 0.000 0.432 479 L N -0.119 121.287 121.223 0.305 0.000 2.012 479 L HA -0.267 4.071 4.340 -0.003 0.000 0.210 479 L C 2.678 179.675 176.870 0.212 0.000 1.073 479 L CA 1.650 56.673 54.840 0.306 0.000 0.748 479 L CB -0.194 41.987 42.059 0.203 0.000 0.891 479 L HN 0.173 nan 8.230 nan 0.000 0.431 480 K N -1.292 119.192 120.400 0.140 0.000 2.097 480 K HA -0.249 4.069 4.320 -0.003 0.000 0.206 480 K C 2.034 178.684 176.600 0.083 0.000 1.049 480 K CA 1.809 58.153 56.287 0.095 0.000 0.933 480 K CB -0.456 32.090 32.500 0.076 0.000 0.717 480 K HN 0.347 nan 8.250 nan 0.000 0.442 481 Y N 0.969 121.253 120.300 -0.027 0.000 2.081 481 Y HA -0.294 4.254 4.550 -0.003 0.000 0.280 481 Y C 1.832 177.715 175.900 -0.029 0.000 1.163 481 Y CA 1.618 59.667 58.100 -0.086 0.000 1.135 481 Y CB -0.463 37.846 38.460 -0.251 0.000 0.970 481 Y HN -0.091 nan 8.280 nan 0.000 0.498 482 F N 0.331 120.280 119.950 -0.002 0.000 2.134 482 F HA -0.157 4.368 4.527 -0.003 0.000 0.299 482 F C 2.794 178.548 175.800 -0.076 0.000 1.097 482 F CA 1.978 59.943 58.000 -0.059 0.000 1.264 482 F CB -0.903 38.114 39.000 0.028 0.000 1.001 482 F HN -0.018 nan 8.300 nan 0.000 0.479 483 R N 0.474 121.050 120.500 0.128 0.000 2.083 483 R HA -0.235 4.103 4.340 -0.003 0.000 0.237 483 R C 2.180 178.471 176.300 -0.015 0.000 1.137 483 R CA 1.904 58.029 56.100 0.042 0.000 0.951 483 R CB -0.478 29.839 30.300 0.029 0.000 0.851 483 R HN 0.220 nan 8.270 nan 0.000 0.434 484 N N -0.161 118.507 118.700 -0.054 0.000 2.106 484 N HA -0.230 4.508 4.740 -0.003 0.000 0.188 484 N C 1.625 177.062 175.510 -0.123 0.000 1.029 484 N CA 1.624 54.620 53.050 -0.088 0.000 0.848 484 N CB -0.503 37.937 38.487 -0.079 0.000 1.007 484 N HN 0.315 nan 8.380 nan 0.000 0.423 485 Y N 0.876 120.997 120.300 -0.299 0.000 2.128 485 Y HA -0.173 4.375 4.550 -0.003 0.000 0.284 485 Y C 2.308 178.169 175.900 -0.066 0.000 1.154 485 Y CA 2.057 60.041 58.100 -0.192 0.000 1.149 485 Y CB -0.324 37.906 38.460 -0.384 0.000 0.976 485 Y HN 0.110 nan 8.280 nan 0.000 0.505 486 M N -0.451 119.154 119.600 0.008 0.000 2.159 486 M HA -0.218 4.260 4.480 -0.003 0.000 0.263 486 M C 2.454 178.665 176.300 -0.148 0.000 1.063 486 M CA 2.012 57.284 55.300 -0.046 0.000 1.110 486 M CB -0.546 32.089 32.600 0.058 0.000 1.374 486 M HN 0.489 nan 8.290 nan 0.000 0.411 487 S N 0.164 115.778 115.700 -0.143 0.000 2.383 487 S HA -0.133 4.335 4.470 -0.003 0.000 0.227 487 S C 1.573 176.028 174.600 -0.243 0.000 1.026 487 S CA 1.252 59.362 58.200 -0.150 0.000 0.981 487 S CB -0.426 62.706 63.200 -0.112 0.000 0.818 487 S HN 0.554 nan 8.310 nan 0.000 0.472 488 E N -0.261 119.704 120.200 -0.392 0.000 2.250 488 E HA 0.035 4.383 4.350 -0.003 0.000 0.192 488 E C 1.186 177.302 176.600 -0.806 0.000 0.986 488 E CA 0.772 56.788 56.400 -0.640 0.000 0.849 488 E CB 0.035 29.203 29.700 -0.887 0.000 0.797 488 E HN 0.667 nan 8.360 nan 0.000 0.482 489 H N -1.224 117.596 119.070 -0.418 0.000 3.360 489 H HA 0.321 4.876 4.556 -0.003 0.000 0.262 489 H C 0.081 175.202 175.328 -0.345 0.000 1.149 489 H CA 0.120 55.886 56.048 -0.472 0.000 1.181 489 H CB 1.233 30.468 29.762 -0.877 0.000 1.564 489 H HN -0.029 nan 8.280 nan 0.000 0.565 490 L N 1.366 122.473 121.223 -0.194 0.000 2.354 490 L HA 0.423 4.761 4.340 -0.003 0.000 0.264 490 L C -0.488 176.344 176.870 -0.064 0.000 1.008 490 L CA -0.820 53.958 54.840 -0.104 0.000 0.819 490 L CB 2.998 45.003 42.059 -0.089 0.000 1.339 490 L HN -0.164 nan 8.230 nan 0.000 0.420 491 L N 1.395 122.604 121.223 -0.022 0.000 2.360 491 L HA 0.441 4.779 4.340 -0.003 0.000 0.271 491 L C 0.106 177.004 176.870 0.047 0.000 1.057 491 L CA -0.659 54.184 54.840 0.006 0.000 0.803 491 L CB 1.211 43.280 42.059 0.015 0.000 1.207 491 L HN 0.496 nan 8.230 nan 0.000 0.445 492 K N 2.019 122.457 120.400 0.063 0.000 2.310 492 K HA 0.394 4.712 4.320 -0.003 0.000 0.290 492 K C -0.229 176.480 176.600 0.183 0.000 1.077 492 K CA -0.433 55.922 56.287 0.112 0.000 0.922 492 K CB 0.913 33.465 32.500 0.086 0.000 1.057 492 K HN 0.710 nan 8.250 nan 0.000 0.479 493 A N 2.966 125.937 122.820 0.252 0.000 2.511 493 A HA 0.323 4.641 4.320 -0.003 0.000 0.242 493 A C 1.108 178.978 177.584 0.477 0.000 1.069 493 A CA 0.703 52.929 52.037 0.315 0.000 0.763 493 A CB -0.260 18.943 19.000 0.337 0.000 1.001 493 A HN 1.056 nan 8.150 nan 0.000 0.498 494 G N 0.805 109.811 108.800 0.344 0.000 2.198 494 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.260 494 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.260 494 G C 0.980 176.087 174.900 0.345 0.000 1.025 494 G CA 0.920 46.237 45.100 0.363 0.000 0.769 494 G HN 2.044 nan 8.290 nan 0.000 0.507 495 A N 0.683 123.640 122.820 0.228 0.000 2.067 495 A HA -0.029 4.289 4.320 -0.003 0.000 0.219 495 A C 2.150 179.775 177.584 0.069 0.000 1.158 495 A CA 1.884 54.010 52.037 0.147 0.000 0.661 495 A CB -0.316 18.740 19.000 0.094 0.000 0.801 495 A HN 1.058 nan 8.150 nan 0.000 0.452 496 N N -0.178 118.539 118.700 0.029 0.000 2.461 496 N HA 0.003 4.741 4.740 -0.003 0.000 0.188 496 N C -0.059 175.372 175.510 -0.133 0.000 1.134 496 N CA 0.292 53.319 53.050 -0.039 0.000 0.878 496 N CB -0.063 38.404 38.487 -0.034 0.000 0.972 496 N HN 0.280 nan 8.380 nan 0.000 0.456 497 I N 1.493 121.954 120.570 -0.183 0.000 2.354 497 I HA 0.214 4.382 4.170 -0.003 0.000 0.292 497 I C -0.077 175.989 176.117 -0.086 0.000 0.989 497 I CA -0.769 60.294 61.300 -0.395 0.000 1.188 497 I CB 1.060 38.324 38.000 -1.226 0.000 1.342 497 I HN -0.193 nan 8.210 nan 0.000 0.457 498 T N 7.966 122.457 114.554 -0.104 0.000 2.728 498 T HA 0.353 4.701 4.350 -0.003 0.000 0.296 498 T C -2.175 172.536 174.700 0.018 0.000 0.940 498 T CA -0.997 61.088 62.100 -0.025 0.000 1.013 498 T CB 0.641 69.483 68.868 -0.044 0.000 0.912 498 T HN 0.326 nan 8.240 nan 0.000 0.484 499 P HA 0.128 nan 4.420 nan 0.000 0.269 499 P C 0.262 177.572 177.300 0.017 0.000 1.217 499 P CA -0.622 62.549 63.100 0.119 0.000 0.783 499 P CB 0.527 32.199 31.700 -0.047 0.000 0.898 500 R N 1.098 121.616 120.500 0.029 0.000 2.784 500 R HA 0.083 4.421 4.340 -0.003 0.000 0.266 500 R C -0.168 176.111 176.300 -0.036 0.000 1.044 500 R CA -0.378 55.722 56.100 -0.001 0.000 1.151 500 R CB -0.064 30.245 30.300 0.016 0.000 1.037 500 R HN 0.492 nan 8.270 nan 0.000 0.478 501 E N 1.136 121.320 120.200 -0.027 0.000 2.351 501 E HA 0.195 4.543 4.350 -0.003 0.000 0.266 501 E C 0.053 176.634 176.600 -0.032 0.000 1.031 501 E CA -0.248 56.132 56.400 -0.033 0.000 0.911 501 E CB 0.731 30.419 29.700 -0.019 0.000 0.986 501 E HN 0.713 nan 8.360 nan 0.000 0.446 502 G N 2.275 111.045 108.800 -0.049 0.000 2.599 502 G HA2 0.382 4.340 3.960 -0.003 0.000 0.264 502 G HA3 0.382 4.340 3.960 -0.003 0.000 0.264 502 G C -0.190 174.711 174.900 0.002 0.000 1.200 502 G CA -0.209 44.870 45.100 -0.035 0.000 0.896 502 G HN 0.859 nan 8.290 nan 0.000 0.536 503 D N -1.086 119.328 120.400 0.024 0.000 2.424 503 D HA 0.457 5.095 4.640 -0.003 0.000 0.244 503 D C 1.438 177.762 176.300 0.040 0.000 1.134 503 D CA 0.648 54.667 54.000 0.033 0.000 0.881 503 D CB 0.098 40.924 40.800 0.044 0.000 1.191 503 D HN 0.804 nan 8.370 nan 0.000 0.445 504 E N 0.382 120.601 120.200 0.032 0.000 2.209 504 E HA -0.026 4.322 4.350 -0.003 0.000 0.196 504 E C 1.827 178.455 176.600 0.047 0.000 0.993 504 E CA 1.305 57.725 56.400 0.033 0.000 0.819 504 E CB -0.564 29.149 29.700 0.021 0.000 0.745 504 E HN 0.674 nan 8.360 nan 0.000 0.477 505 L N -0.249 121.004 121.223 0.050 0.000 2.700 505 L HA 0.493 4.831 4.340 -0.003 0.000 0.234 505 L C 1.384 178.304 176.870 0.083 0.000 1.156 505 L CA -0.203 54.670 54.840 0.056 0.000 0.946 505 L CB 0.033 42.116 42.059 0.039 0.000 1.216 505 L HN 0.320 nan 8.230 nan 0.000 0.493 506 A N 1.114 123.998 122.820 0.106 0.000 2.561 506 A HA 0.180 4.498 4.320 -0.003 0.000 0.234 506 A C 0.359 178.054 177.584 0.185 0.000 1.055 506 A CA 0.274 52.402 52.037 0.152 0.000 0.756 506 A CB 0.061 19.174 19.000 0.189 0.000 0.986 506 A HN 0.397 nan 8.150 nan 0.000 0.505 507 R N 0.722 121.324 120.500 0.170 0.000 2.312 507 R HA 0.382 4.720 4.340 -0.003 0.000 0.311 507 R C -0.534 175.808 176.300 0.070 0.000 1.004 507 R CA -0.769 55.417 56.100 0.144 0.000 0.902 507 R CB 1.110 31.483 30.300 0.122 0.000 1.073 507 R HN 0.658 nan 8.270 nan 0.000 0.457 508 L N 5.986 127.226 121.223 0.028 0.000 2.477 508 L HA 0.165 4.503 4.340 -0.003 0.000 0.272 508 L C -1.965 174.738 176.870 -0.277 0.000 1.157 508 L CA -0.926 53.717 54.840 -0.330 0.000 0.889 508 L CB 0.293 42.259 42.059 -0.156 0.000 1.158 508 L HN 0.504 nan 8.230 nan 0.000 0.473 509 P HA 0.242 nan 4.420 nan 0.000 0.276 509 P C -1.702 175.491 177.300 -0.180 0.000 1.252 509 P CA -0.184 62.735 63.100 -0.302 0.000 0.802 509 P CB 0.772 32.281 31.700 -0.319 0.000 1.035 510 Y N -1.154 119.070 120.300 -0.126 0.000 2.630 510 Y HA 0.626 5.174 4.550 -0.003 0.000 0.337 510 Y C -0.627 175.191 175.900 -0.137 0.000 1.051 510 Y CA -2.036 56.028 58.100 -0.061 0.000 1.121 510 Y CB 0.210 38.649 38.460 -0.035 0.000 1.299 510 Y HN 0.094 nan 8.280 nan 0.000 0.498 511 L N 3.493 124.737 121.223 0.034 0.000 2.385 511 L HA 0.369 4.708 4.340 -0.003 0.000 0.281 511 L C 1.336 178.255 176.870 0.081 0.000 1.106 511 L CA 0.378 55.116 54.840 -0.171 0.000 0.856 511 L CB 0.302 42.123 42.059 -0.397 0.000 1.186 511 L HN 0.947 nan 8.230 nan 0.000 0.453 512 R N 2.637 123.079 120.500 -0.096 0.000 2.055 512 R HA 0.113 4.451 4.340 -0.003 0.000 0.226 512 R C -0.284 176.077 176.300 0.101 0.000 1.135 512 R CA 1.373 57.467 56.100 -0.011 0.000 0.959 512 R CB 0.244 30.345 30.300 -0.330 0.000 0.854 512 R HN 0.733 nan 8.270 nan 0.000 0.431 513 T N -0.377 114.247 114.554 0.116 0.000 2.868 513 T HA 0.436 4.784 4.350 -0.003 0.000 0.306 513 T C -1.302 173.564 174.700 0.277 0.000 1.224 513 T CA -0.793 61.429 62.100 0.203 0.000 1.012 513 T CB 1.791 70.781 68.868 0.204 0.000 1.221 513 T HN 0.478 nan 8.240 nan 0.000 0.499 514 W N 1.028 122.354 121.300 0.043 0.000 3.074 514 W HA 0.778 5.437 4.660 -0.001 0.000 0.332 514 W C -2.603 173.976 176.519 0.100 0.000 1.253 514 W CA -1.937 55.376 57.345 -0.054 0.000 1.180 514 W CB 0.466 29.834 29.460 -0.153 0.000 1.445 514 W HN 0.836 nan 8.180 nan 0.000 0.573 515 F N -0.283 119.638 119.950 -0.049 0.000 2.773 515 F HA 0.817 5.343 4.527 -0.002 0.000 0.314 515 F C -1.408 174.414 175.800 0.037 0.000 1.160 515 F CA -1.834 56.012 58.000 -0.256 0.000 0.920 515 F CB 1.168 40.010 39.000 -0.264 0.000 1.323 515 F HN 0.379 nan 8.300 nan 0.000 0.457 516 R N 0.606 121.269 120.500 0.272 0.000 2.670 516 R HA 0.727 5.065 4.340 -0.003 0.000 0.289 516 R C -0.689 175.810 176.300 0.331 0.000 0.965 516 R CA -0.654 55.602 56.100 0.260 0.000 0.899 516 R CB 2.384 32.906 30.300 0.370 0.000 1.173 516 R HN 0.983 nan 8.270 nan 0.000 0.456 517 T N -1.589 113.133 114.554 0.280 0.000 2.870 517 T HA 0.328 4.677 4.350 -0.003 0.000 0.277 517 T C 0.972 175.852 174.700 0.300 0.000 1.000 517 T CA -0.899 61.368 62.100 0.279 0.000 0.982 517 T CB 1.275 70.324 68.868 0.301 0.000 1.249 517 T HN 0.440 nan 8.240 nan 0.000 0.589 518 R N 0.049 120.699 120.500 0.249 0.000 2.152 518 R HA 0.079 4.417 4.340 -0.003 0.000 0.232 518 R C 2.376 178.875 176.300 0.332 0.000 1.117 518 R CA 1.471 57.728 56.100 0.260 0.000 0.981 518 R CB -0.359 30.047 30.300 0.176 0.000 0.870 518 R HN 0.587 nan 8.270 nan 0.000 0.451 519 S N -1.196 114.622 115.700 0.197 0.000 2.497 519 S HA 0.423 4.892 4.470 -0.003 0.000 0.218 519 S C 0.206 174.562 174.600 -0.406 0.000 1.023 519 S CA 0.170 58.404 58.200 0.056 0.000 0.913 519 S CB 1.070 64.236 63.200 -0.057 0.000 0.800 519 S HN 0.370 nan 8.310 nan 0.000 0.505 520 A N 0.674 123.084 122.820 -0.684 0.000 2.610 520 A HA 0.759 5.077 4.320 -0.003 0.000 0.291 520 A C -1.685 175.350 177.584 -0.915 0.000 1.086 520 A CA -0.634 50.675 52.037 -1.213 0.000 0.677 520 A CB 0.868 19.326 19.000 -0.903 0.000 1.278 520 A HN 0.262 nan 8.150 nan 0.000 0.414 521 I N 0.772 120.830 120.570 -0.853 0.000 2.441 521 I HA 0.648 4.816 4.170 -0.003 0.000 0.295 521 I C -1.602 174.164 176.117 -0.584 0.000 0.994 521 I CA -1.132 59.852 61.300 -0.528 0.000 1.144 521 I CB 1.111 38.717 38.000 -0.656 0.000 1.314 521 I HN 0.490 nan 8.210 nan 0.000 0.445 522 I N 7.964 128.156 120.570 -0.629 0.000 2.362 522 I HA 0.379 4.547 4.170 -0.003 0.000 0.289 522 I C -0.855 175.008 176.117 -0.423 0.000 0.994 522 I CA -0.127 60.781 61.300 -0.654 0.000 1.158 522 I CB 1.593 38.884 38.000 -1.181 0.000 1.315 522 I HN 0.369 nan 8.210 nan 0.000 0.451 523 L N 6.075 127.140 121.223 -0.263 0.000 2.343 523 L HA 0.445 4.783 4.340 -0.003 0.000 0.278 523 L C -0.380 176.470 176.870 -0.033 0.000 0.996 523 L CA -0.511 54.242 54.840 -0.144 0.000 0.831 523 L CB 1.289 43.219 42.059 -0.216 0.000 1.232 523 L HN 0.584 nan 8.230 nan 0.000 0.413 524 H N 4.964 123.977 119.070 -0.096 0.000 2.597 524 H HA 0.501 5.056 4.556 -0.002 0.000 0.303 524 H C -0.956 174.308 175.328 -0.105 0.000 1.057 524 H CA -0.794 55.211 56.048 -0.072 0.000 1.261 524 H CB 1.029 30.779 29.762 -0.019 0.000 1.397 524 H HN 0.496 nan 8.280 nan 0.000 0.461 525 L N 3.205 124.322 121.223 -0.177 0.000 2.399 525 L HA 0.085 4.424 4.340 -0.003 0.000 0.265 525 L C 1.738 178.309 176.870 -0.499 0.000 1.089 525 L CA -0.384 54.260 54.840 -0.326 0.000 0.802 525 L CB 1.518 43.462 42.059 -0.191 0.000 1.180 525 L HN 0.685 nan 8.230 nan 0.000 0.454 526 S N -0.814 114.517 115.700 -0.614 0.000 2.555 526 S HA -0.130 4.338 4.470 -0.003 0.000 0.230 526 S C 1.015 175.425 174.600 -0.316 0.000 0.978 526 S CA 0.804 58.602 58.200 -0.670 0.000 0.934 526 S CB -0.815 61.587 63.200 -1.329 0.000 0.766 526 S HN 0.862 nan 8.310 nan 0.000 0.533 527 N N 0.220 118.792 118.700 -0.214 0.000 2.398 527 N HA 0.293 5.031 4.740 -0.003 0.000 0.188 527 N C 1.290 176.746 175.510 -0.090 0.000 1.122 527 N CA 0.293 53.294 53.050 -0.082 0.000 0.866 527 N CB -0.051 38.420 38.487 -0.028 0.000 0.970 527 N HN 0.491 nan 8.380 nan 0.000 0.462 528 G N -0.033 108.750 108.800 -0.028 0.000 2.217 528 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.246 528 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.246 528 G C 0.045 175.002 174.900 0.095 0.000 0.990 528 G CA 0.107 45.253 45.100 0.077 0.000 0.627 528 G HN 0.390 nan 8.290 nan 0.000 0.522 529 S N -0.304 115.423 115.700 0.045 0.000 2.568 529 S HA 0.487 4.955 4.470 -0.003 0.000 0.282 529 S C 0.326 175.004 174.600 0.131 0.000 1.338 529 S CA 0.166 58.410 58.200 0.072 0.000 1.045 529 S CB 1.986 65.233 63.200 0.078 0.000 0.873 529 S HN 0.808 nan 8.310 nan 0.000 0.516 530 V N 3.335 123.292 119.914 0.073 0.000 2.487 530 V HA 0.436 4.555 4.120 -0.003 0.000 0.298 530 V C -0.179 175.913 176.094 -0.004 0.000 1.028 530 V CA -0.654 61.665 62.300 0.033 0.000 0.860 530 V CB 1.656 33.458 31.823 -0.035 0.000 0.991 530 V HN 0.847 nan 8.190 nan 0.000 0.427 531 Q N 4.290 124.067 119.800 -0.037 0.000 2.333 531 Q HA 0.711 5.049 4.340 -0.003 0.000 0.267 531 Q C -1.555 174.354 176.000 -0.152 0.000 1.012 531 Q CA -0.581 55.190 55.803 -0.052 0.000 0.824 531 Q CB 1.913 30.646 28.738 -0.008 0.000 1.290 531 Q HN 0.760 nan 8.270 nan 0.000 0.449 532 I N 3.600 124.070 120.570 -0.167 0.000 2.418 532 I HA 0.366 4.534 4.170 -0.003 0.000 0.287 532 I C -0.926 174.953 176.117 -0.396 0.000 1.008 532 I CA -1.008 60.077 61.300 -0.358 0.000 1.104 532 I CB 1.702 39.475 38.000 -0.379 0.000 1.264 532 I HN 0.516 nan 8.210 nan 0.000 0.438 533 N N 6.287 124.703 118.700 -0.473 0.000 2.444 533 N HA 0.431 5.169 4.740 -0.003 0.000 0.262 533 N C -1.035 174.150 175.510 -0.542 0.000 0.974 533 N CA -0.315 52.558 53.050 -0.295 0.000 0.933 533 N CB 1.067 39.506 38.487 -0.080 0.000 1.137 533 N HN 0.281 nan 8.380 nan 0.000 0.498 534 F N 2.050 121.886 119.950 -0.191 0.000 2.411 534 F HA 0.292 4.816 4.527 -0.005 0.000 0.350 534 F C 1.241 176.932 175.800 -0.183 0.000 1.114 534 F CA -0.713 57.122 58.000 -0.276 0.000 1.135 534 F CB 0.518 39.426 39.000 -0.153 0.000 1.120 534 F HN 0.405 nan 8.300 nan 0.000 0.495 535 F N 1.057 121.057 119.950 0.083 0.000 2.128 535 F HA -0.120 4.404 4.527 -0.004 0.000 0.295 535 F C 2.623 178.379 175.800 -0.072 0.000 1.100 535 F CA 1.523 59.514 58.000 -0.014 0.000 1.260 535 F CB -1.414 37.608 39.000 0.037 0.000 1.009 535 F HN 0.562 nan 8.300 nan 0.000 0.476 536 Q N 0.797 120.722 119.800 0.209 0.000 2.077 536 Q HA -0.221 4.117 4.340 -0.003 0.000 0.206 536 Q C 1.404 177.490 176.000 0.143 0.000 0.989 536 Q CA 2.077 57.967 55.803 0.144 0.000 0.853 536 Q CB -1.384 27.422 28.738 0.113 0.000 0.907 536 Q HN 0.598 nan 8.270 nan 0.000 0.418 537 D N -3.818 116.667 120.400 0.142 0.000 2.433 537 D HA 0.048 4.686 4.640 -0.003 0.000 0.211 537 D C 0.023 176.497 176.300 0.291 0.000 1.114 537 D CA 0.270 54.382 54.000 0.187 0.000 0.837 537 D CB -0.312 40.545 40.800 0.095 0.000 0.984 537 D HN 0.712 nan 8.370 nan 0.000 0.505 538 H N -0.278 118.886 119.070 0.156 0.000 3.047 538 H HA -0.163 4.391 4.556 -0.002 0.000 0.263 538 H C -0.042 175.362 175.328 0.127 0.000 1.168 538 H CA 1.222 57.363 56.048 0.156 0.000 1.152 538 H CB -2.320 27.510 29.762 0.114 0.000 1.278 538 H HN 0.499 nan 8.280 nan 0.000 0.339 539 T N -0.359 114.327 114.554 0.220 0.000 2.868 539 T HA 0.576 4.924 4.350 -0.003 0.000 0.292 539 T C 0.292 175.168 174.700 0.293 0.000 1.028 539 T CA -0.463 61.735 62.100 0.164 0.000 1.059 539 T CB 2.506 71.463 68.868 0.148 0.000 0.991 539 T HN 0.291 nan 8.240 nan 0.000 0.531 540 K N 1.102 121.623 120.400 0.202 0.000 2.523 540 K HA 0.514 4.832 4.320 -0.003 0.000 0.257 540 K C -1.253 175.468 176.600 0.202 0.000 0.932 540 K CA -0.767 55.636 56.287 0.192 0.000 0.812 540 K CB 2.352 34.880 32.500 0.047 0.000 1.326 540 K HN 0.489 nan 8.250 nan 0.000 0.433 541 L N 3.575 124.921 121.223 0.204 0.000 2.329 541 L HA 0.588 4.926 4.340 -0.003 0.000 0.279 541 L C -0.659 176.223 176.870 0.019 0.000 1.014 541 L CA -0.972 53.954 54.840 0.143 0.000 0.814 541 L CB 1.358 43.530 42.059 0.189 0.000 1.257 541 L HN 0.484 nan 8.230 nan 0.000 0.424 542 I N 4.403 124.953 120.570 -0.034 0.000 2.411 542 I HA 0.357 4.526 4.170 -0.003 0.000 0.284 542 I C -0.723 175.397 176.117 0.006 0.000 1.012 542 I CA -0.262 61.026 61.300 -0.020 0.000 1.119 542 I CB 1.698 39.667 38.000 -0.051 0.000 1.261 542 I HN 0.356 nan 8.210 nan 0.000 0.448 543 L N 6.128 127.364 121.223 0.023 0.000 2.296 543 L HA 0.514 4.852 4.340 -0.003 0.000 0.286 543 L C -0.893 175.995 176.870 0.030 0.000 1.023 543 L CA -0.387 54.468 54.840 0.025 0.000 0.812 543 L CB 1.465 43.534 42.059 0.015 0.000 1.223 543 L HN 0.623 nan 8.230 nan 0.000 0.421 544 C N 4.205 123.523 119.300 0.029 0.000 2.316 544 C HA 0.333 4.792 4.460 -0.003 0.000 0.324 544 C C -1.047 173.944 174.990 0.001 0.000 1.226 544 C CA -0.983 58.045 59.018 0.018 0.000 1.450 544 C CB 1.275 29.037 27.740 0.037 0.000 2.123 544 C HN 0.611 nan 8.230 nan 0.000 0.454 545 P HA -0.017 nan 4.420 nan 0.000 0.227 545 P C 1.213 178.505 177.300 -0.013 0.000 1.161 545 P CA 0.831 63.926 63.100 -0.008 0.000 0.788 545 P CB 0.377 32.084 31.700 0.011 0.000 0.822 546 L N -1.056 120.127 121.223 -0.066 0.000 2.072 546 L HA -0.021 4.317 4.340 -0.003 0.000 0.205 546 L C 2.648 179.523 176.870 0.009 0.000 1.079 546 L CA 1.550 56.371 54.840 -0.032 0.000 0.752 546 L CB -0.988 41.031 42.059 -0.067 0.000 0.906 546 L HN -0.124 nan 8.230 nan 0.000 0.436 547 M N -0.946 118.661 119.600 0.011 0.000 2.558 547 M HA 0.224 4.702 4.480 -0.003 0.000 0.255 547 M C 1.180 177.500 176.300 0.033 0.000 1.113 547 M CA 0.539 55.855 55.300 0.028 0.000 1.097 547 M CB -0.851 31.769 32.600 0.034 0.000 1.426 547 M HN 0.229 nan 8.290 nan 0.000 0.488 548 A N 1.572 124.409 122.820 0.029 0.000 2.466 548 A HA 0.019 4.337 4.320 -0.003 0.000 0.295 548 A C 0.406 178.017 177.584 0.044 0.000 1.465 548 A CA 0.760 52.817 52.037 0.033 0.000 0.744 548 A CB -1.985 17.035 19.000 0.033 0.000 1.098 548 A HN 0.656 nan 8.150 nan 0.000 0.402 549 A N -0.792 122.056 122.820 0.046 0.000 2.469 549 A HA 0.906 5.225 4.320 -0.003 0.000 0.299 549 A C -0.212 177.408 177.584 0.060 0.000 1.098 549 A CA 0.062 52.136 52.037 0.063 0.000 0.737 549 A CB 1.955 20.988 19.000 0.056 0.000 1.312 549 A HN 1.886 nan 8.150 nan 0.000 0.414 550 V N 0.860 120.827 119.914 0.088 0.000 2.638 550 V HA 0.677 4.795 4.120 -0.003 0.000 0.306 550 V C -0.581 175.558 176.094 0.075 0.000 1.052 550 V CA -0.103 62.245 62.300 0.081 0.000 0.885 550 V CB 2.060 33.938 31.823 0.090 0.000 0.999 550 V HN 0.973 nan 8.190 nan 0.000 0.424 551 T N 7.031 121.564 114.554 -0.035 0.000 2.767 551 T HA 0.443 4.791 4.350 -0.003 0.000 0.284 551 T C -1.288 173.330 174.700 -0.138 0.000 0.973 551 T CA 0.071 62.050 62.100 -0.200 0.000 0.996 551 T CB 0.739 69.324 68.868 -0.472 0.000 0.927 551 T HN 0.596 nan 8.240 nan 0.000 0.456 552 Y N 4.219 124.379 120.300 -0.235 0.000 2.328 552 Y HA 0.583 5.132 4.550 -0.002 0.000 0.337 552 Y C -0.959 174.789 175.900 -0.254 0.000 0.966 552 Y CA -1.931 56.081 58.100 -0.146 0.000 1.136 552 Y CB 0.504 38.988 38.460 0.040 0.000 1.170 552 Y HN 0.553 nan 8.280 nan 0.000 0.470 553 I N 7.180 127.418 120.570 -0.553 0.000 2.312 553 I HA 0.202 4.370 4.170 -0.003 0.000 0.290 553 I C -0.366 175.340 176.117 -0.686 0.000 1.008 553 I CA -0.749 60.234 61.300 -0.528 0.000 1.226 553 I CB 0.875 38.681 38.000 -0.323 0.000 1.371 553 I HN 0.628 nan 8.210 nan 0.000 0.468 554 D N 4.583 124.594 120.400 -0.648 0.000 2.478 554 D HA 0.195 4.834 4.640 -0.003 0.000 0.269 554 D C 1.201 177.377 176.300 -0.207 0.000 1.232 554 D CA -0.116 53.544 54.000 -0.566 0.000 1.059 554 D CB 0.528 41.092 40.800 -0.394 0.000 1.104 554 D HN 0.505 nan 8.370 nan 0.000 0.566 555 E N -0.347 119.794 120.200 -0.098 0.000 2.209 555 E HA -0.204 4.144 4.350 -0.003 0.000 0.196 555 E C 1.490 178.077 176.600 -0.021 0.000 0.993 555 E CA 1.918 58.311 56.400 -0.012 0.000 0.819 555 E CB -0.914 28.797 29.700 0.017 0.000 0.745 555 E HN 0.672 nan 8.360 nan 0.000 0.477 556 K N -1.150 119.227 120.400 -0.039 0.000 2.437 556 K HA 0.310 4.628 4.320 -0.003 0.000 0.205 556 K C 0.504 177.088 176.600 -0.028 0.000 1.026 556 K CA -0.019 56.251 56.287 -0.029 0.000 1.153 556 K CB 0.369 32.856 32.500 -0.021 0.000 0.863 556 K HN 0.219 nan 8.250 nan 0.000 0.502 557 R N -0.023 120.455 120.500 -0.036 0.000 3.954 557 R HA -0.158 4.180 4.340 -0.003 0.000 0.422 557 R C -0.630 175.674 176.300 0.007 0.000 1.091 557 R CA 1.218 57.312 56.100 -0.010 0.000 1.168 557 R CB -2.630 27.678 30.300 0.014 0.000 1.752 557 R HN 0.447 nan 8.270 nan 0.000 0.547 558 D N -0.381 120.006 120.400 -0.021 0.000 2.424 558 D HA 0.286 4.924 4.640 -0.003 0.000 0.244 558 D C -0.673 175.632 176.300 0.008 0.000 1.134 558 D CA 0.023 54.025 54.000 0.004 0.000 0.881 558 D CB 0.543 41.337 40.800 -0.009 0.000 1.191 558 D HN 0.195 nan 8.370 nan 0.000 0.445 559 F N 3.500 123.367 119.950 -0.138 0.000 2.477 559 F HA 0.585 5.111 4.527 -0.002 0.000 0.335 559 F C -0.098 175.608 175.800 -0.157 0.000 1.130 559 F CA -0.919 56.977 58.000 -0.174 0.000 0.948 559 F CB 1.320 40.206 39.000 -0.189 0.000 1.154 559 F HN 0.270 nan 8.300 nan 0.000 0.439 560 R N 3.213 123.668 120.500 -0.075 0.000 2.686 560 R HA 0.515 4.853 4.340 -0.003 0.000 0.283 560 R C -1.255 174.804 176.300 -0.401 0.000 0.978 560 R CA -0.881 55.087 56.100 -0.219 0.000 0.897 560 R CB 2.001 32.118 30.300 -0.305 0.000 1.192 560 R HN 0.575 nan 8.270 nan 0.000 0.457 561 T N 2.886 117.174 114.554 -0.443 0.000 2.792 561 T HA 0.609 4.958 4.350 -0.003 0.000 0.280 561 T C -0.969 173.460 174.700 -0.451 0.000 0.990 561 T CA -0.405 61.504 62.100 -0.319 0.000 0.960 561 T CB 0.644 69.461 68.868 -0.084 0.000 0.939 561 T HN 0.266 nan 8.240 nan 0.000 0.439 562 Y N 0.862 121.176 120.300 0.024 0.000 2.499 562 Y HA 0.512 5.061 4.550 -0.002 0.000 0.347 562 Y C 0.734 176.653 175.900 0.032 0.000 0.987 562 Y CA -1.419 56.700 58.100 0.032 0.000 1.044 562 Y CB 1.377 39.854 38.460 0.028 0.000 1.245 562 Y HN 0.322 nan 8.280 nan 0.000 0.461 563 R N 2.588 123.212 120.500 0.208 0.000 2.347 563 R HA 0.199 4.537 4.340 -0.003 0.000 0.304 563 R C 0.677 177.053 176.300 0.127 0.000 1.072 563 R CA -0.172 56.010 56.100 0.137 0.000 0.980 563 R CB 0.658 31.026 30.300 0.113 0.000 0.986 563 R HN 0.822 nan 8.270 nan 0.000 0.448 564 L N 1.768 123.041 121.223 0.084 0.000 2.042 564 L HA -0.265 4.073 4.340 -0.003 0.000 0.210 564 L C 2.504 179.391 176.870 0.027 0.000 1.076 564 L CA 1.880 56.748 54.840 0.047 0.000 0.749 564 L CB -0.444 41.632 42.059 0.028 0.000 0.893 564 L HN 0.743 nan 8.230 nan 0.000 0.432 565 S N -0.065 115.653 115.700 0.030 0.000 2.399 565 S HA -0.147 4.321 4.470 -0.003 0.000 0.231 565 S C 1.872 176.471 174.600 -0.001 0.000 1.022 565 S CA 0.972 59.176 58.200 0.007 0.000 0.983 565 S CB -0.617 62.589 63.200 0.010 0.000 0.803 565 S HN 0.404 nan 8.310 nan 0.000 0.480 566 L N 0.465 121.720 121.223 0.054 0.000 2.240 566 L HA 0.152 4.490 4.340 -0.003 0.000 0.211 566 L C 2.447 179.391 176.870 0.124 0.000 1.106 566 L CA 0.492 55.394 54.840 0.104 0.000 0.793 566 L CB -0.591 41.629 42.059 0.269 0.000 0.927 566 L HN 0.297 nan 8.230 nan 0.000 0.446 567 L N -0.121 121.144 121.223 0.070 0.000 2.083 567 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 567 L C 2.488 179.338 176.870 -0.034 0.000 1.083 567 L CA 1.312 56.150 54.840 -0.002 0.000 0.752 567 L CB -0.460 41.553 42.059 -0.077 0.000 0.899 567 L HN 0.320 nan 8.230 nan 0.000 0.433 568 E N -0.083 120.088 120.200 -0.048 0.000 2.085 568 E HA -0.294 4.054 4.350 -0.003 0.000 0.194 568 E C 2.039 178.573 176.600 -0.110 0.000 0.994 568 E CA 1.563 57.921 56.400 -0.070 0.000 0.801 568 E CB -0.026 29.635 29.700 -0.065 0.000 0.743 568 E HN 0.505 nan 8.360 nan 0.000 0.453 569 E N -0.223 119.863 120.200 -0.190 0.000 2.051 569 E HA -0.143 4.206 4.350 -0.003 0.000 0.189 569 E C 1.306 177.692 176.600 -0.357 0.000 0.979 569 E CA 0.848 57.026 56.400 -0.369 0.000 0.803 569 E CB 0.100 29.401 29.700 -0.665 0.000 0.761 569 E HN 0.253 nan 8.360 nan 0.000 0.451 570 Y N -0.384 119.905 120.300 -0.018 0.000 2.497 570 Y HA 0.344 4.892 4.550 -0.003 0.000 0.265 570 Y C 0.934 176.813 175.900 -0.035 0.000 1.111 570 Y CA 0.548 58.637 58.100 -0.018 0.000 1.288 570 Y CB 1.119 39.577 38.460 -0.004 0.000 1.082 570 Y HN 0.213 nan 8.280 nan 0.000 0.536 571 G N -0.123 108.718 108.800 0.068 0.000 2.712 571 G HA2 0.015 3.974 3.960 -0.003 0.000 0.683 571 G HA3 0.015 3.974 3.960 -0.003 0.000 0.683 571 G C -0.698 174.173 174.900 -0.048 0.000 1.320 571 G CA -1.187 43.913 45.100 -0.000 0.000 0.847 571 G HN 0.776 nan 8.290 nan 0.000 0.553 572 C N -1.516 117.729 119.300 -0.092 0.000 3.288 572 C HA 0.854 5.312 4.460 -0.003 0.000 0.318 572 C C 1.277 176.195 174.990 -0.120 0.000 1.356 572 C CA -0.544 58.382 59.018 -0.153 0.000 1.359 572 C CB 0.799 28.381 27.740 -0.263 0.000 1.688 572 C HN 2.438 nan 8.230 nan 0.000 0.467 573 C N 2.069 121.297 119.300 -0.119 0.000 2.741 573 C HA 0.479 4.937 4.460 -0.003 0.000 0.403 573 C C 2.081 177.004 174.990 -0.111 0.000 1.282 573 C CA 0.486 59.452 59.018 -0.087 0.000 2.053 573 C CB -0.229 27.478 27.740 -0.055 0.000 2.731 573 C HN 1.460 nan 8.230 nan 0.000 0.680 574 K N 0.465 120.815 120.400 -0.084 0.000 2.148 574 K HA -0.051 4.267 4.320 -0.003 0.000 0.204 574 K C 1.485 178.011 176.600 -0.122 0.000 1.050 574 K CA 1.669 57.902 56.287 -0.090 0.000 0.942 574 K CB -1.363 31.099 32.500 -0.063 0.000 0.724 574 K HN 0.875 nan 8.250 nan 0.000 0.446 575 E N 0.756 120.882 120.200 -0.123 0.000 2.031 575 E HA -0.072 4.276 4.350 -0.003 0.000 0.193 575 E C 2.042 178.451 176.600 -0.319 0.000 0.994 575 E CA 1.326 57.628 56.400 -0.162 0.000 0.800 575 E CB -0.871 28.791 29.700 -0.064 0.000 0.752 575 E HN 0.495 nan 8.360 nan 0.000 0.447 576 L N 0.669 121.648 121.223 -0.407 0.000 2.056 576 L HA 0.044 4.382 4.340 -0.003 0.000 0.207 576 L C 2.349 179.013 176.870 -0.344 0.000 1.078 576 L CA 2.098 56.593 54.840 -0.576 0.000 0.749 576 L CB -1.103 40.615 42.059 -0.567 0.000 0.901 576 L HN 0.223 nan 8.230 nan 0.000 0.433 577 A N -1.478 121.200 122.820 -0.237 0.000 1.883 577 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 577 A C 2.556 180.063 177.584 -0.130 0.000 1.186 577 A CA 2.157 54.098 52.037 -0.159 0.000 0.624 577 A CB -1.213 17.716 19.000 -0.120 0.000 0.822 577 A HN 0.544 nan 8.150 nan 0.000 0.444 578 S N -0.821 114.792 115.700 -0.144 0.000 2.383 578 S HA -0.158 4.310 4.470 -0.003 0.000 0.227 578 S C 2.157 176.698 174.600 -0.098 0.000 1.026 578 S CA 1.401 59.536 58.200 -0.109 0.000 0.981 578 S CB -0.312 62.807 63.200 -0.135 0.000 0.818 578 S HN 0.601 nan 8.310 nan 0.000 0.472 579 R N 0.220 120.601 120.500 -0.198 0.000 2.115 579 R HA 0.125 4.463 4.340 -0.003 0.000 0.230 579 R C 2.273 178.601 176.300 0.047 0.000 1.111 579 R CA 1.257 57.269 56.100 -0.146 0.000 0.976 579 R CB -0.356 29.730 30.300 -0.358 0.000 0.870 579 R HN 0.411 nan 8.270 nan 0.000 0.445 580 L N 0.067 121.262 121.223 -0.046 0.000 2.093 580 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 580 L C 2.452 179.334 176.870 0.020 0.000 1.085 580 L CA 1.256 56.088 54.840 -0.013 0.000 0.755 580 L CB -0.302 41.717 42.059 -0.067 0.000 0.904 580 L HN 0.147 nan 8.230 nan 0.000 0.435 581 R N -1.039 119.474 120.500 0.022 0.000 2.073 581 R HA -0.226 4.112 4.340 -0.003 0.000 0.234 581 R C 2.306 178.656 176.300 0.083 0.000 1.134 581 R CA 1.815 57.938 56.100 0.037 0.000 0.952 581 R CB -0.598 29.720 30.300 0.030 0.000 0.850 581 R HN 0.250 nan 8.270 nan 0.000 0.433 582 Y N 1.340 121.657 120.300 0.027 0.000 2.181 582 Y HA -0.231 4.316 4.550 -0.005 0.000 0.288 582 Y C 2.358 178.306 175.900 0.080 0.000 1.146 582 Y CA 1.307 59.458 58.100 0.083 0.000 1.164 582 Y CB -0.435 38.133 38.460 0.180 0.000 0.982 582 Y HN 0.079 nan 8.280 nan 0.000 0.515 583 A N 0.669 123.574 122.820 0.142 0.000 1.917 583 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 583 A C 2.409 179.958 177.584 -0.059 0.000 1.182 583 A CA 1.935 53.987 52.037 0.026 0.000 0.633 583 A CB -0.794 18.244 19.000 0.063 0.000 0.819 583 A HN 0.432 nan 8.150 nan 0.000 0.448 584 R N -0.412 120.062 120.500 -0.043 0.000 2.081 584 R HA -0.116 4.222 4.340 -0.003 0.000 0.235 584 R C 2.074 178.320 176.300 -0.090 0.000 1.131 584 R CA 2.198 58.265 56.100 -0.056 0.000 0.960 584 R CB -1.123 29.154 30.300 -0.038 0.000 0.856 584 R HN 0.546 nan 8.270 nan 0.000 0.436 585 T N 1.469 115.943 114.554 -0.133 0.000 2.746 585 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 585 T C 1.900 176.492 174.700 -0.179 0.000 1.039 585 T CA 1.425 63.425 62.100 -0.167 0.000 1.142 585 T CB -0.060 68.671 68.868 -0.227 0.000 0.866 585 T HN 0.130 nan 8.240 nan 0.000 0.444 586 M N 0.906 120.368 119.600 -0.229 0.000 2.132 586 M HA 0.001 4.479 4.480 -0.003 0.000 0.263 586 M C 2.483 178.781 176.300 -0.004 0.000 1.065 586 M CA 1.016 56.271 55.300 -0.075 0.000 1.122 586 M CB -1.440 31.074 32.600 -0.143 0.000 1.365 586 M HN 0.134 nan 8.290 nan 0.000 0.411 587 V N 0.472 120.347 119.914 -0.064 0.000 2.515 587 V HA -0.232 3.886 4.120 -0.003 0.000 0.250 587 V C 2.017 178.069 176.094 -0.069 0.000 1.058 587 V CA 1.542 63.800 62.300 -0.070 0.000 1.064 587 V CB -0.719 31.059 31.823 -0.075 0.000 0.675 587 V HN 0.346 nan 8.190 nan 0.000 0.461 588 D N 0.196 120.552 120.400 -0.074 0.000 2.117 588 D HA -0.141 4.497 4.640 -0.003 0.000 0.197 588 D C 2.270 178.513 176.300 -0.094 0.000 0.987 588 D CA 1.157 55.111 54.000 -0.077 0.000 0.829 588 D CB -0.090 40.663 40.800 -0.078 0.000 0.961 588 D HN 0.419 nan 8.370 nan 0.000 0.460 589 K N 0.309 120.641 120.400 -0.114 0.000 2.032 589 K HA -0.115 4.204 4.320 -0.003 0.000 0.209 589 K C 2.384 178.881 176.600 -0.171 0.000 1.048 589 K CA 0.682 56.849 56.287 -0.199 0.000 0.927 589 K CB -0.227 32.081 32.500 -0.321 0.000 0.712 589 K HN 0.146 nan 8.250 nan 0.000 0.441 590 L N 0.924 122.116 121.223 -0.052 0.000 2.012 590 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 590 L C 2.433 179.268 176.870 -0.059 0.000 1.073 590 L CA 1.203 56.030 54.840 -0.022 0.000 0.748 590 L CB -0.475 41.554 42.059 -0.050 0.000 0.891 590 L HN 0.193 nan 8.230 nan 0.000 0.431 591 L N -0.525 120.656 121.223 -0.071 0.000 2.083 591 L HA -0.216 4.122 4.340 -0.003 0.000 0.209 591 L C 2.884 179.721 176.870 -0.056 0.000 1.083 591 L CA 1.624 56.430 54.840 -0.057 0.000 0.752 591 L CB -0.444 41.581 42.059 -0.056 0.000 0.899 591 L HN 0.445 nan 8.230 nan 0.000 0.433 592 S N -0.960 114.694 115.700 -0.076 0.000 2.362 592 S HA -0.067 4.402 4.470 -0.003 0.000 0.221 592 S C 1.400 175.951 174.600 -0.080 0.000 1.032 592 S CA 0.342 58.496 58.200 -0.078 0.000 0.973 592 S CB -0.543 62.603 63.200 -0.091 0.000 0.849 592 S HN 0.479 nan 8.310 nan 0.000 0.465 593 S N 0.000 115.637 115.700 -0.105 0.000 2.498 593 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 593 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 593 S CB 0.000 63.113 63.200 -0.145 0.000 0.593 593 S HN 0.000 nan 8.310 nan 0.000 0.517