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 2p28_1_B DATA FIRST_RESID 340 DATA SEQUENCE KLSSRVFLDH NALPDTLKVT YDSFcSNGVT HRNQPRGDcD GVQINVPITF DATA SEQUENCE QVKVTATEcI QEQSFVIRAL GFTDIVTVQV LPQcECRcRD QSRXXSLcHG DATA SEQUENCE KGFLEcGIcR cDTGYIGKNc EcQTQGRXSQ ELEGScRKDN NSIIcSGLGD DATA SEQUENCE cVcGQcLcHT SDVPGKLIYG QYcEcDTINc ERYNGQVcGG PGRGLcFcGK DATA SEQUENCE cRcHPGFEGS AcQHHHH 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 340 K HA 0.000 nan 4.320 nan 0.000 0.191 340 K C 0.000 176.636 176.600 0.060 0.000 0.988 340 K CA 0.000 56.322 56.287 0.058 0.000 0.838 340 K CB 0.000 32.540 32.500 0.067 0.000 1.064 341 L N 2.957 124.206 121.223 0.044 0.000 2.628 341 L HA 0.095 4.431 4.340 -0.007 0.000 0.274 341 L C -0.313 176.594 176.870 0.062 0.000 1.209 341 L CA 0.450 55.313 54.840 0.039 0.000 0.930 341 L CB 0.429 42.504 42.059 0.027 0.000 1.183 341 L HN 0.539 nan 8.230 nan 0.000 0.492 342 S N 1.497 117.237 115.700 0.067 0.000 2.466 342 S HA 0.123 4.589 4.470 -0.007 0.000 0.313 342 S C 0.804 175.451 174.600 0.080 0.000 1.078 342 S CA -0.641 57.632 58.200 0.121 0.000 1.115 342 S CB 1.391 64.671 63.200 0.134 0.000 1.006 342 S HN 0.621 nan 8.310 nan 0.000 0.487 343 S N 1.772 117.511 115.700 0.065 0.000 2.607 343 S HA 0.165 4.631 4.470 -0.007 0.000 0.224 343 S C 0.495 175.093 174.600 -0.004 0.000 0.969 343 S CA 0.333 58.549 58.200 0.026 0.000 0.927 343 S CB -0.120 63.093 63.200 0.022 0.000 0.772 343 S HN 0.577 nan 8.310 nan 0.000 0.533 344 R N 0.118 120.625 120.500 0.012 0.000 2.542 344 R HA 0.350 4.685 4.340 -0.007 0.000 0.284 344 R C -2.048 174.235 176.300 -0.027 0.000 1.167 344 R CA -0.179 55.857 56.100 -0.106 0.000 1.000 344 R CB 0.993 31.218 30.300 -0.125 0.000 1.229 344 R HN -0.058 nan 8.270 nan 0.000 0.416 345 V N 5.895 125.746 119.914 -0.105 0.000 2.284 345 V HA 0.472 4.588 4.120 -0.007 0.000 0.274 345 V C -0.602 175.434 176.094 -0.096 0.000 1.023 345 V CA -0.502 61.826 62.300 0.046 0.000 0.808 345 V CB 0.623 32.529 31.823 0.139 0.000 1.035 345 V HN 0.579 nan 8.190 nan 0.000 0.445 346 F N 4.233 124.210 119.950 0.045 0.000 2.411 346 F HA 0.457 4.980 4.527 -0.007 0.000 0.355 346 F C 0.326 175.995 175.800 -0.218 0.000 1.117 346 F CA -0.431 57.512 58.000 -0.095 0.000 1.139 346 F CB 1.206 40.157 39.000 -0.082 0.000 1.120 346 F HN 0.217 nan 8.300 nan 0.000 0.493 347 L N 4.653 125.705 121.223 -0.286 0.000 2.257 347 L HA 0.347 4.683 4.340 -0.007 0.000 0.290 347 L C -0.663 175.927 176.870 -0.466 0.000 1.044 347 L CA -0.030 54.531 54.840 -0.465 0.000 0.810 347 L CB 0.969 42.470 42.059 -0.931 0.000 1.193 347 L HN 0.626 nan 8.230 nan 0.000 0.425 348 D N 1.834 122.112 120.400 -0.204 0.000 2.566 348 D HA 0.448 5.084 4.640 -0.007 0.000 0.254 348 D C -0.907 175.432 176.300 0.065 0.000 1.090 348 D CA -0.201 53.700 54.000 -0.166 0.000 1.034 348 D CB 1.912 42.590 40.800 -0.203 0.000 1.434 348 D HN 0.521 nan 8.370 nan 0.000 0.509 349 H N -1.257 117.908 119.070 0.158 0.000 2.797 349 H HA 0.474 5.025 4.556 -0.007 0.000 0.362 349 H C -0.217 175.185 175.328 0.123 0.000 1.183 349 H CA -0.809 55.366 56.048 0.212 0.000 1.197 349 H CB 1.029 30.960 29.762 0.283 0.000 1.835 349 H HN 0.358 nan 8.280 nan 0.000 0.567 350 N N 0.103 118.972 118.700 0.281 0.000 2.379 350 N HA 0.218 4.954 4.740 -0.007 0.000 0.260 350 N C -0.182 175.461 175.510 0.221 0.000 1.254 350 N CA -0.437 52.715 53.050 0.170 0.000 0.958 350 N CB 0.123 38.700 38.487 0.150 0.000 1.208 350 N HN 0.775 nan 8.380 nan 0.000 0.532 351 A N 0.115 123.007 122.820 0.120 0.000 2.548 351 A HA 0.315 4.631 4.320 -0.007 0.000 0.247 351 A C 0.214 177.838 177.584 0.067 0.000 1.067 351 A CA -0.139 51.953 52.037 0.091 0.000 0.757 351 A CB -0.774 18.254 19.000 0.045 0.000 0.996 351 A HN 0.583 nan 8.150 nan 0.000 0.504 352 L N 4.089 125.326 121.223 0.022 0.000 2.334 352 L HA 0.497 4.833 4.340 -0.007 0.000 0.272 352 L C -1.610 175.223 176.870 -0.060 0.000 1.020 352 L CA -2.042 52.744 54.840 -0.091 0.000 0.812 352 L CB 1.327 43.221 42.059 -0.276 0.000 1.264 352 L HN 0.591 nan 8.230 nan 0.000 0.439 353 P HA 0.074 nan 4.420 nan 0.000 0.272 353 P C -0.233 177.035 177.300 -0.054 0.000 1.240 353 P CA -0.371 62.704 63.100 -0.043 0.000 0.791 353 P CB 0.822 32.503 31.700 -0.033 0.000 0.978 354 D N 0.078 120.457 120.400 -0.035 0.000 2.203 354 D HA -0.138 4.498 4.640 -0.007 0.000 0.199 354 D C 1.694 177.969 176.300 -0.041 0.000 0.997 354 D CA 2.030 56.011 54.000 -0.033 0.000 0.863 354 D CB -0.465 40.323 40.800 -0.020 0.000 0.928 354 D HN 0.578 nan 8.370 nan 0.000 0.458 355 T N -2.271 112.257 114.554 -0.043 0.000 3.085 355 T HA 0.088 4.434 4.350 -0.007 0.000 0.263 355 T C 1.040 175.702 174.700 -0.063 0.000 1.127 355 T CA 0.118 62.193 62.100 -0.042 0.000 1.103 355 T CB 0.166 69.017 68.868 -0.029 0.000 0.921 355 T HN -0.007 nan 8.240 nan 0.000 0.510 356 L N 0.674 121.837 121.223 -0.101 0.000 2.346 356 L HA 0.637 4.973 4.340 -0.007 0.000 0.276 356 L C -0.533 176.222 176.870 -0.191 0.000 1.006 356 L CA -1.096 53.650 54.840 -0.157 0.000 0.817 356 L CB 2.206 44.127 42.059 -0.230 0.000 1.272 356 L HN -0.060 nan 8.230 nan 0.000 0.421 357 K N 2.224 122.512 120.400 -0.186 0.000 2.422 357 K HA 0.731 5.047 4.320 -0.007 0.000 0.251 357 K C -1.514 174.954 176.600 -0.220 0.000 0.933 357 K CA -0.677 55.506 56.287 -0.173 0.000 0.798 357 K CB 3.284 35.729 32.500 -0.092 0.000 1.238 357 K HN 0.278 nan 8.250 nan 0.000 0.428 358 V N 1.431 121.198 119.914 -0.246 0.000 2.760 358 V HA 0.723 4.839 4.120 -0.007 0.000 0.309 358 V C -1.140 174.854 176.094 -0.167 0.000 1.077 358 V CA -0.090 62.042 62.300 -0.279 0.000 0.910 358 V CB 1.838 33.385 31.823 -0.460 0.000 1.008 358 V HN 0.958 nan 8.190 nan 0.000 0.424 359 T N 3.088 117.514 114.554 -0.213 0.000 2.907 359 T HA 0.807 5.153 4.350 -0.007 0.000 0.290 359 T C -1.372 173.191 174.700 -0.228 0.000 1.066 359 T CA -0.643 61.414 62.100 -0.072 0.000 1.012 359 T CB 1.870 70.747 68.868 0.015 0.000 1.184 359 T HN 0.676 nan 8.240 nan 0.000 0.522 360 Y N -0.467 119.884 120.300 0.087 0.000 2.421 360 Y HA 0.514 5.059 4.550 -0.008 0.000 0.339 360 Y C -0.771 175.173 175.900 0.074 0.000 0.996 360 Y CA -1.068 57.100 58.100 0.114 0.000 1.046 360 Y CB 1.960 40.503 38.460 0.138 0.000 1.226 360 Y HN 0.629 nan 8.280 nan 0.000 0.445 361 D N 1.491 121.990 120.400 0.164 0.000 2.168 361 D HA 0.441 5.077 4.640 -0.007 0.000 0.246 361 D C -0.856 175.316 176.300 -0.213 0.000 1.050 361 D CA -0.404 53.523 54.000 -0.121 0.000 0.857 361 D CB 1.831 42.420 40.800 -0.351 0.000 1.169 361 D HN 0.343 nan 8.370 nan 0.000 0.453 362 S N 1.444 116.962 115.700 -0.304 0.000 2.474 362 S HA 0.426 4.891 4.470 -0.007 0.000 0.321 362 S C -0.447 173.770 174.600 -0.637 0.000 1.080 362 S CA -0.723 57.279 58.200 -0.331 0.000 1.106 362 S CB 0.315 63.566 63.200 0.084 0.000 0.984 362 S HN 0.223 nan 8.310 nan 0.000 0.464 363 F N 1.864 121.670 119.950 -0.241 0.000 2.309 363 F HA 0.336 4.862 4.527 -0.002 0.000 0.366 363 F C 0.522 176.166 175.800 -0.261 0.000 1.104 363 F CA -0.835 57.043 58.000 -0.203 0.000 1.179 363 F CB 0.096 39.009 39.000 -0.146 0.000 1.437 363 F HN 0.414 nan 8.300 nan 0.000 0.528 364 c N 0.521 119.048 118.600 -0.122 0.000 2.362 364 c HA 0.245 4.811 4.570 -0.007 0.000 0.363 364 c C 1.782 175.827 174.090 -0.075 0.000 1.220 364 c CA -0.542 55.706 56.329 -0.135 0.000 2.379 364 c CB 1.419 43.847 42.510 -0.137 0.000 2.351 364 c HN 0.871 nan 8.230 nan 0.000 0.582 365 S N 0.244 115.904 115.700 -0.068 0.000 2.607 365 S HA -0.071 4.395 4.470 -0.007 0.000 0.224 365 S C 0.428 175.005 174.600 -0.038 0.000 0.969 365 S CA 0.521 58.694 58.200 -0.046 0.000 0.927 365 S CB -0.875 62.300 63.200 -0.041 0.000 0.772 365 S HN 0.815 nan 8.310 nan 0.000 0.533 366 N N 1.502 120.175 118.700 -0.045 0.000 2.314 366 N HA 0.364 5.099 4.740 -0.007 0.000 0.200 366 N C 1.075 176.564 175.510 -0.034 0.000 1.135 366 N CA 0.400 53.429 53.050 -0.036 0.000 0.835 366 N CB 0.145 38.611 38.487 -0.035 0.000 0.989 366 N HN 0.476 nan 8.380 nan 0.000 0.478 367 G N -0.308 108.472 108.800 -0.034 0.000 2.168 367 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.257 367 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.257 367 G C -0.245 174.626 174.900 -0.047 0.000 0.997 367 G CA 0.268 45.351 45.100 -0.029 0.000 0.708 367 G HN 0.246 nan 8.290 nan 0.000 0.520 368 V N 1.577 121.442 119.914 -0.082 0.000 2.370 368 V HA 0.748 4.864 4.120 -0.007 0.000 0.283 368 V C 0.596 176.543 176.094 -0.246 0.000 1.023 368 V CA 0.282 62.483 62.300 -0.164 0.000 0.857 368 V CB 1.674 33.391 31.823 -0.177 0.000 0.985 368 V HN 0.780 nan 8.190 nan 0.000 0.443 369 T N 1.433 115.819 114.554 -0.280 0.000 2.861 369 T HA 0.719 5.065 4.350 -0.007 0.000 0.287 369 T C -0.830 173.617 174.700 -0.422 0.000 1.003 369 T CA -0.760 61.153 62.100 -0.311 0.000 0.977 369 T CB 1.332 70.163 68.868 -0.061 0.000 0.996 369 T HN 0.664 nan 8.240 nan 0.000 0.448 370 H N 0.617 119.606 119.070 -0.135 0.000 2.569 370 H HA 0.719 5.271 4.556 -0.007 0.000 0.357 370 H C -0.003 175.250 175.328 -0.125 0.000 1.153 370 H CA -1.114 54.886 56.048 -0.081 0.000 1.193 370 H CB 1.722 31.467 29.762 -0.029 0.000 1.602 370 H HN 0.384 nan 8.280 nan 0.000 0.523 371 R N 1.586 122.133 120.500 0.078 0.000 2.670 371 R HA 0.254 4.590 4.340 -0.007 0.000 0.289 371 R C -0.466 175.877 176.300 0.071 0.000 0.965 371 R CA -1.056 55.065 56.100 0.035 0.000 0.899 371 R CB 1.275 31.599 30.300 0.041 0.000 1.173 371 R HN 0.784 nan 8.270 nan 0.000 0.456 372 N N 2.267 121.013 118.700 0.076 0.000 2.705 372 N HA -0.175 4.561 4.740 -0.007 0.000 0.255 372 N C -0.895 174.674 175.510 0.098 0.000 1.008 372 N CA 1.082 54.181 53.050 0.082 0.000 0.742 372 N CB -0.508 38.013 38.487 0.058 0.000 0.906 372 N HN 0.554 nan 8.380 nan 0.000 0.541 373 Q N -0.470 119.417 119.800 0.145 0.000 2.248 373 Q HA 0.404 4.740 4.340 -0.007 0.000 0.263 373 Q C -1.370 174.768 176.000 0.229 0.000 1.007 373 Q CA -1.482 54.403 55.803 0.138 0.000 0.877 373 Q CB 1.163 29.961 28.738 0.100 0.000 1.315 373 Q HN 0.045 nan 8.270 nan 0.000 0.454 374 P HA -0.063 nan 4.420 nan 0.000 0.229 374 P C -0.098 177.362 177.300 0.266 0.000 1.160 374 P CA 1.070 64.310 63.100 0.233 0.000 0.777 374 P CB 0.595 32.359 31.700 0.107 0.000 0.814 375 R N -1.353 119.160 120.500 0.021 0.000 2.808 375 R HA 0.658 4.994 4.340 -0.007 0.000 0.272 375 R C -0.199 175.821 176.300 -0.465 0.000 0.995 375 R CA -0.868 54.944 56.100 -0.481 0.000 0.917 375 R CB 0.592 30.698 30.300 -0.323 0.000 1.217 375 R HN -0.208 nan 8.270 nan 0.000 0.471 376 G N 0.250 108.531 108.800 -0.865 0.000 2.432 376 G HA2 0.324 4.279 3.960 -0.007 0.000 0.257 376 G HA3 0.324 4.279 3.960 -0.007 0.000 0.257 376 G C -1.013 173.894 174.900 0.011 0.000 1.238 376 G CA 0.040 44.972 45.100 -0.279 0.000 0.838 376 G HN 0.605 nan 8.290 nan 0.000 0.547 377 D N -0.128 120.453 120.400 0.301 0.000 2.613 377 D HA 0.346 4.982 4.640 -0.007 0.000 0.230 377 D C -1.153 175.265 176.300 0.196 0.000 1.365 377 D CA -0.354 53.728 54.000 0.136 0.000 0.976 377 D CB 0.917 41.793 40.800 0.127 0.000 1.415 377 D HN 0.358 nan 8.370 nan 0.000 0.589 378 c N 3.071 121.718 118.600 0.078 0.000 2.482 378 c HA 0.560 5.126 4.570 -0.007 0.000 0.317 378 c C -0.846 173.207 174.090 -0.061 0.000 1.197 378 c CA -0.803 55.550 56.329 0.038 0.000 1.432 378 c CB 1.287 43.813 42.510 0.027 0.000 2.062 378 c HN 0.516 nan 8.230 nan 0.000 0.471 379 D N 1.328 121.705 120.400 -0.039 0.000 2.280 379 D HA 0.538 5.174 4.640 -0.007 0.000 0.236 379 D C 0.406 176.691 176.300 -0.024 0.000 1.082 379 D CA 1.010 54.982 54.000 -0.048 0.000 0.834 379 D CB 1.104 41.889 40.800 -0.024 0.000 1.100 379 D HN 1.112 nan 8.370 nan 0.000 0.486 380 G N 1.453 110.242 108.800 -0.019 0.000 2.828 380 G HA2 -0.110 3.846 3.960 -0.007 0.000 0.262 380 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.262 380 G C -0.405 174.488 174.900 -0.011 0.000 1.033 380 G CA -0.673 44.422 45.100 -0.008 0.000 1.248 380 G HN 0.436 nan 8.290 nan 0.000 0.551 381 V N 3.679 123.589 119.914 -0.007 0.000 2.427 381 V HA 0.461 4.577 4.120 -0.007 0.000 0.286 381 V C 0.696 176.784 176.094 -0.010 0.000 1.034 381 V CA -0.817 61.473 62.300 -0.016 0.000 0.893 381 V CB 1.660 33.470 31.823 -0.023 0.000 0.982 381 V HN 0.718 nan 8.190 nan 0.000 0.452 382 Q N 2.526 122.317 119.800 -0.014 0.000 2.222 382 Q HA 0.480 4.816 4.340 -0.007 0.000 0.211 382 Q C -0.190 175.804 176.000 -0.010 0.000 1.013 382 Q CA -0.690 55.108 55.803 -0.009 0.000 0.993 382 Q CB 1.482 30.214 28.738 -0.010 0.000 1.151 382 Q HN 0.601 nan 8.270 nan 0.000 0.544 383 I N 1.893 122.459 120.570 -0.006 0.000 2.581 383 I HA -0.132 4.034 4.170 -0.007 0.000 0.285 383 I C 0.769 176.879 176.117 -0.010 0.000 1.129 383 I CA 0.551 61.848 61.300 -0.005 0.000 1.397 383 I CB -0.538 37.462 38.000 -0.001 0.000 1.399 383 I HN 0.683 nan 8.210 nan 0.000 0.537 384 N N 3.225 121.916 118.700 -0.015 0.000 2.708 384 N HA -0.168 4.568 4.740 -0.007 0.000 0.251 384 N C -0.637 174.861 175.510 -0.020 0.000 1.123 384 N CA 0.463 53.503 53.050 -0.017 0.000 0.739 384 N CB -0.395 38.085 38.487 -0.012 0.000 1.113 384 N HN 0.353 nan 8.380 nan 0.000 0.561 385 V N 1.739 121.640 119.914 -0.022 0.000 2.348 385 V HA 0.367 4.482 4.120 -0.007 0.000 0.270 385 V C -1.621 174.454 176.094 -0.032 0.000 1.037 385 V CA -1.047 61.238 62.300 -0.025 0.000 0.872 385 V CB 1.065 32.873 31.823 -0.024 0.000 1.002 385 V HN 0.092 nan 8.190 nan 0.000 0.464 386 P HA 0.435 nan 4.420 nan 0.000 0.279 386 P C -0.637 176.633 177.300 -0.050 0.000 1.239 386 P CA -0.213 62.866 63.100 -0.034 0.000 0.789 386 P CB 1.343 33.028 31.700 -0.026 0.000 0.933 387 I N -1.485 119.045 120.570 -0.066 0.000 2.693 387 I HA 0.655 4.821 4.170 -0.007 0.000 0.303 387 I C -0.629 175.392 176.117 -0.161 0.000 1.025 387 I CA -0.724 60.493 61.300 -0.137 0.000 1.086 387 I CB 2.321 40.190 38.000 -0.218 0.000 1.268 387 I HN 0.062 nan 8.210 nan 0.000 0.440 388 T N 4.175 118.613 114.554 -0.194 0.000 2.824 388 T HA 0.595 4.941 4.350 -0.007 0.000 0.282 388 T C -0.891 173.715 174.700 -0.156 0.000 0.993 388 T CA -0.159 61.906 62.100 -0.059 0.000 0.967 388 T CB 0.855 69.759 68.868 0.060 0.000 0.960 388 T HN 0.330 nan 8.240 nan 0.000 0.441 389 F N 2.075 122.155 119.950 0.217 0.000 2.458 389 F HA 0.453 4.975 4.527 -0.007 0.000 0.336 389 F C 0.631 176.578 175.800 0.245 0.000 1.114 389 F CA -0.959 57.169 58.000 0.214 0.000 0.987 389 F CB 1.669 40.802 39.000 0.221 0.000 1.130 389 F HN 0.345 nan 8.300 nan 0.000 0.458 390 Q N 3.246 123.292 119.800 0.409 0.000 2.303 390 Q HA 0.532 4.867 4.340 -0.007 0.000 0.257 390 Q C -1.454 174.669 176.000 0.206 0.000 0.941 390 Q CA -0.585 55.405 55.803 0.311 0.000 0.931 390 Q CB 1.436 30.387 28.738 0.354 0.000 1.215 390 Q HN 0.575 nan 8.270 nan 0.000 0.437 391 V N 5.063 125.047 119.914 0.117 0.000 2.394 391 V HA 0.393 4.509 4.120 -0.007 0.000 0.282 391 V C -0.276 175.789 176.094 -0.048 0.000 1.031 391 V CA -0.613 61.647 62.300 -0.068 0.000 0.881 391 V CB 1.306 33.097 31.823 -0.054 0.000 0.982 391 V HN 0.684 nan 8.190 nan 0.000 0.451 392 K N 3.902 124.241 120.400 -0.101 0.000 2.274 392 K HA 0.734 5.050 4.320 -0.007 0.000 0.262 392 K C -1.385 175.163 176.600 -0.086 0.000 0.961 392 K CA -0.684 55.572 56.287 -0.053 0.000 0.833 392 K CB 2.549 35.035 32.500 -0.024 0.000 1.102 392 K HN 0.437 nan 8.250 nan 0.000 0.436 393 V N 2.303 122.192 119.914 -0.042 0.000 2.487 393 V HA 0.358 4.474 4.120 -0.007 0.000 0.298 393 V C -0.430 175.644 176.094 -0.033 0.000 1.028 393 V CA -0.688 61.584 62.300 -0.046 0.000 0.860 393 V CB 1.834 33.679 31.823 0.037 0.000 0.991 393 V HN 0.772 nan 8.190 nan 0.000 0.427 394 T N 3.735 118.255 114.554 -0.056 0.000 2.861 394 T HA 0.758 5.104 4.350 -0.007 0.000 0.287 394 T C -0.115 174.557 174.700 -0.046 0.000 1.003 394 T CA -0.357 61.720 62.100 -0.038 0.000 0.977 394 T CB 1.846 70.693 68.868 -0.035 0.000 0.996 394 T HN 0.928 nan 8.240 nan 0.000 0.448 395 A N 1.596 124.400 122.820 -0.028 0.000 2.312 395 A HA 0.644 4.960 4.320 -0.007 0.000 0.326 395 A C 1.185 178.756 177.584 -0.020 0.000 1.172 395 A CA -0.680 51.341 52.037 -0.027 0.000 0.821 395 A CB 0.539 19.531 19.000 -0.012 0.000 1.166 395 A HN 0.897 nan 8.150 nan 0.000 0.493 396 T N -1.305 113.236 114.554 -0.022 0.000 3.086 396 T HA 0.294 4.640 4.350 -0.007 0.000 0.250 396 T C 0.289 174.984 174.700 -0.009 0.000 1.074 396 T CA 0.654 62.745 62.100 -0.015 0.000 0.988 396 T CB -0.560 68.297 68.868 -0.017 0.000 0.988 396 T HN 0.872 nan 8.240 nan 0.000 0.530 397 E N -0.824 119.371 120.200 -0.008 0.000 2.449 397 E HA 0.411 4.757 4.350 -0.007 0.000 0.278 397 E C -1.495 175.105 176.600 0.000 0.000 1.059 397 E CA -1.280 55.118 56.400 -0.003 0.000 0.854 397 E CB 0.474 30.173 29.700 -0.003 0.000 1.465 397 E HN 0.024 nan 8.360 nan 0.000 0.462 398 c N 2.629 121.232 118.600 0.004 0.000 2.540 398 c HA 0.317 4.883 4.570 -0.007 0.000 0.377 398 c C 0.842 174.937 174.090 0.008 0.000 1.274 398 c CA -0.696 55.638 56.329 0.008 0.000 1.718 398 c CB -2.051 40.466 42.510 0.010 0.000 2.391 398 c HN 0.491 nan 8.230 nan 0.000 0.565 399 I N 2.219 122.795 120.570 0.010 0.000 3.223 399 I HA 0.574 4.740 4.170 -0.007 0.000 0.317 399 I C -0.253 175.874 176.117 0.017 0.000 1.050 399 I CA -0.873 60.434 61.300 0.012 0.000 1.069 399 I CB 0.388 38.396 38.000 0.012 0.000 1.406 399 I HN 0.548 nan 8.210 nan 0.000 0.596 400 Q N 0.780 120.591 119.800 0.019 0.000 2.241 400 Q HA 0.285 4.621 4.340 -0.007 0.000 0.262 400 Q C -0.679 175.337 176.000 0.025 0.000 1.014 400 Q CA -0.605 55.210 55.803 0.020 0.000 0.885 400 Q CB 1.153 29.901 28.738 0.018 0.000 1.311 400 Q HN 0.691 nan 8.270 nan 0.000 0.461 401 E N 1.635 121.849 120.200 0.023 0.000 2.820 401 E HA -0.149 4.197 4.350 -0.007 0.000 0.251 401 E C -1.050 175.569 176.600 0.032 0.000 0.944 401 E CA 0.583 56.998 56.400 0.025 0.000 0.955 401 E CB 0.232 29.943 29.700 0.019 0.000 0.904 401 E HN 0.476 nan 8.360 nan 0.000 0.513 402 Q N 1.732 121.559 119.800 0.044 0.000 2.738 402 Q HA 0.536 4.872 4.340 -0.007 0.000 0.301 402 Q C -1.488 174.557 176.000 0.076 0.000 0.901 402 Q CA -1.142 54.696 55.803 0.058 0.000 0.756 402 Q CB 1.432 30.210 28.738 0.067 0.000 1.463 402 Q HN 0.321 nan 8.270 nan 0.000 0.432 403 S N 0.292 116.046 115.700 0.089 0.000 2.570 403 S HA 0.887 5.352 4.470 -0.007 0.000 0.286 403 S C -1.486 173.224 174.600 0.183 0.000 1.099 403 S CA -0.633 57.610 58.200 0.072 0.000 0.913 403 S CB 0.985 64.189 63.200 0.007 0.000 1.085 403 S HN 0.524 nan 8.310 nan 0.000 0.480 404 F N 0.550 120.509 119.950 0.015 0.000 2.650 404 F HA 0.915 5.438 4.527 -0.006 0.000 0.320 404 F C -0.801 175.025 175.800 0.044 0.000 1.091 404 F CA -1.303 56.715 58.000 0.030 0.000 0.962 404 F CB 0.774 39.788 39.000 0.023 0.000 1.363 404 F HN 0.410 nan 8.300 nan 0.000 0.482 405 V N 0.248 120.265 119.914 0.171 0.000 2.680 405 V HA 0.735 4.851 4.120 -0.007 0.000 0.309 405 V C -0.914 175.300 176.094 0.200 0.000 1.052 405 V CA -0.948 61.384 62.300 0.055 0.000 0.908 405 V CB 1.561 33.424 31.823 0.068 0.000 1.001 405 V HN 0.872 nan 8.190 nan 0.000 0.431 406 I N 4.432 125.072 120.570 0.117 0.000 2.441 406 I HA 0.794 4.960 4.170 -0.007 0.000 0.295 406 I C -0.055 176.128 176.117 0.111 0.000 0.994 406 I CA -0.617 60.799 61.300 0.193 0.000 1.144 406 I CB 1.967 40.095 38.000 0.212 0.000 1.314 406 I HN 0.935 nan 8.210 nan 0.000 0.445 407 R N 4.847 125.406 120.500 0.098 0.000 2.808 407 R HA 0.887 5.223 4.340 -0.007 0.000 0.272 407 R C -1.270 175.066 176.300 0.060 0.000 0.995 407 R CA -0.894 55.252 56.100 0.077 0.000 0.917 407 R CB 1.257 31.604 30.300 0.078 0.000 1.217 407 R HN 0.532 nan 8.270 nan 0.000 0.471 408 A N 2.722 125.608 122.820 0.110 0.000 2.309 408 A HA 0.494 4.810 4.320 -0.007 0.000 0.298 408 A C -0.150 177.586 177.584 0.255 0.000 1.165 408 A CA -0.887 51.261 52.037 0.186 0.000 0.821 408 A CB 0.292 19.445 19.000 0.255 0.000 1.102 408 A HN 0.638 nan 8.150 nan 0.000 0.500 409 L N 2.140 123.474 121.223 0.185 0.000 2.455 409 L HA 0.390 4.726 4.340 -0.007 0.000 0.272 409 L C 1.475 178.274 176.870 -0.118 0.000 1.174 409 L CA 1.057 55.934 54.840 0.061 0.000 0.869 409 L CB 0.202 42.301 42.059 0.066 0.000 1.130 409 L HN 1.207 nan 8.230 nan 0.000 0.474 410 G N 2.639 111.304 108.800 -0.224 0.000 2.175 410 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.244 410 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.244 410 G C -0.178 174.301 174.900 -0.703 0.000 0.982 410 G CA -0.395 44.408 45.100 -0.495 0.000 0.641 410 G HN 0.448 nan 8.290 nan 0.000 0.527 411 F N -0.193 119.769 119.950 0.021 0.000 2.546 411 F HA 0.604 5.128 4.527 -0.004 0.000 0.320 411 F C 1.439 177.249 175.800 0.017 0.000 1.076 411 F CA -0.274 57.738 58.000 0.020 0.000 0.928 411 F CB 1.749 40.763 39.000 0.023 0.000 1.189 411 F HN -0.100 nan 8.300 nan 0.000 0.465 412 T N -1.219 113.450 114.554 0.192 0.000 3.023 412 T HA -0.025 4.321 4.350 -0.007 0.000 0.266 412 T C 0.032 174.790 174.700 0.097 0.000 1.093 412 T CA 0.406 62.570 62.100 0.106 0.000 1.129 412 T CB -0.437 68.477 68.868 0.076 0.000 0.899 412 T HN 0.418 nan 8.240 nan 0.000 0.491 413 D N 0.433 120.901 120.400 0.113 0.000 2.368 413 D HA 0.487 5.123 4.640 -0.007 0.000 0.240 413 D C -0.405 175.937 176.300 0.070 0.000 1.169 413 D CA 0.222 54.266 54.000 0.074 0.000 0.906 413 D CB 0.693 41.526 40.800 0.055 0.000 1.187 413 D HN 0.167 nan 8.370 nan 0.000 0.435 414 I N 0.524 121.122 120.570 0.047 0.000 2.752 414 I HA 0.184 4.350 4.170 -0.007 0.000 0.295 414 I C -1.336 174.793 176.117 0.021 0.000 1.219 414 I CA -0.861 60.463 61.300 0.039 0.000 1.030 414 I CB 2.029 40.050 38.000 0.035 0.000 1.259 414 I HN 0.003 nan 8.210 nan 0.000 0.423 415 V N 4.667 124.590 119.914 0.015 0.000 2.350 415 V HA 0.354 4.469 4.120 -0.007 0.000 0.276 415 V C 0.052 176.105 176.094 -0.068 0.000 1.028 415 V CA -0.416 61.875 62.300 -0.015 0.000 0.860 415 V CB 1.195 33.018 31.823 -0.001 0.000 0.990 415 V HN 0.683 nan 8.190 nan 0.000 0.453 416 T N 5.007 119.510 114.554 -0.085 0.000 2.733 416 T HA 0.381 4.726 4.350 -0.007 0.000 0.294 416 T C -0.034 174.542 174.700 -0.206 0.000 0.956 416 T CA -0.182 61.839 62.100 -0.131 0.000 0.987 416 T CB 1.016 69.840 68.868 -0.073 0.000 0.920 416 T HN 0.384 nan 8.240 nan 0.000 0.470 417 V N 5.317 124.991 119.914 -0.401 0.000 2.304 417 V HA 0.289 4.405 4.120 -0.007 0.000 0.269 417 V C 0.437 176.320 176.094 -0.352 0.000 1.036 417 V CA -0.819 61.191 62.300 -0.483 0.000 0.840 417 V CB 0.868 32.098 31.823 -0.989 0.000 1.036 417 V HN 0.817 nan 8.190 nan 0.000 0.466 418 Q N 3.856 123.558 119.800 -0.163 0.000 2.304 418 Q HA 0.464 4.800 4.340 -0.007 0.000 0.260 418 Q C -1.128 174.855 176.000 -0.028 0.000 0.965 418 Q CA -0.134 55.626 55.803 -0.072 0.000 0.898 418 Q CB 1.505 30.218 28.738 -0.041 0.000 1.196 418 Q HN 0.562 nan 8.270 nan 0.000 0.402 419 V N 6.245 126.175 119.914 0.028 0.000 2.495 419 V HA 0.500 4.616 4.120 -0.007 0.000 0.298 419 V C -0.338 175.782 176.094 0.043 0.000 1.031 419 V CA -0.617 61.721 62.300 0.064 0.000 0.871 419 V CB 1.556 33.465 31.823 0.142 0.000 0.988 419 V HN 0.758 nan 8.190 nan 0.000 0.432 420 L N 6.126 127.369 121.223 0.033 0.000 2.371 420 L HA 0.634 4.970 4.340 -0.007 0.000 0.262 420 L C -2.337 174.547 176.870 0.023 0.000 1.006 420 L CA -1.766 53.089 54.840 0.025 0.000 0.818 420 L CB 2.828 44.897 42.059 0.017 0.000 1.354 420 L HN 0.455 nan 8.230 nan 0.000 0.415 421 P HA 0.100 nan 4.420 nan 0.000 0.275 421 P C -1.255 176.054 177.300 0.015 0.000 1.228 421 P CA -0.386 62.724 63.100 0.017 0.000 0.786 421 P CB 1.305 33.014 31.700 0.016 0.000 0.927 422 Q N 1.343 121.152 119.800 0.014 0.000 2.943 422 Q HA 0.314 4.650 4.340 -0.007 0.000 0.327 422 Q C -0.573 175.434 176.000 0.012 0.000 0.937 422 Q CA -0.135 55.676 55.803 0.013 0.000 0.914 422 Q CB -0.544 28.201 28.738 0.012 0.000 1.339 422 Q HN 0.409 nan 8.270 nan 0.000 0.417 423 c N 0.263 118.871 118.600 0.014 0.000 3.123 423 c HA 0.302 4.868 4.570 -0.007 0.000 0.399 423 c C 0.304 174.404 174.090 0.016 0.000 1.320 423 c CA -0.257 56.080 56.329 0.014 0.000 1.949 423 c CB 0.329 42.847 42.510 0.014 0.000 2.692 423 c HN 0.553 nan 8.230 nan 0.000 0.623 424 E N 0.982 121.193 120.200 0.018 0.000 2.366 424 E HA 0.218 4.563 4.350 -0.007 0.000 0.266 424 E C -0.535 176.077 176.600 0.021 0.000 1.051 424 E CA 0.192 56.606 56.400 0.022 0.000 0.884 424 E CB 0.922 30.636 29.700 0.024 0.000 1.006 424 E HN 0.413 nan 8.360 nan 0.000 0.417 425 C N 1.912 121.226 119.300 0.024 0.000 2.382 425 C HA 0.355 4.811 4.460 -0.007 0.000 0.363 425 C C 0.855 175.860 174.990 0.024 0.000 1.213 425 C CA -0.688 58.343 59.018 0.022 0.000 2.363 425 C CB 0.294 28.047 27.740 0.022 0.000 2.397 425 C HN 0.479 nan 8.230 nan 0.000 0.573 426 R N 1.266 121.778 120.500 0.020 0.000 2.423 426 R HA 0.392 4.728 4.340 -0.007 0.000 0.293 426 R C -1.551 174.761 176.300 0.021 0.000 1.196 426 R CA 0.008 56.120 56.100 0.020 0.000 1.262 426 R CB 0.592 30.902 30.300 0.015 0.000 1.116 426 R HN 0.831 nan 8.270 nan 0.000 0.566 427 c N 3.563 122.180 118.600 0.027 0.000 2.417 427 c HA 0.469 5.035 4.570 -0.007 0.000 0.324 427 c C 0.583 174.691 174.090 0.029 0.000 1.240 427 c CA -1.081 55.265 56.329 0.028 0.000 1.632 427 c CB 1.450 43.980 42.510 0.033 0.000 2.241 427 c HN 0.612 nan 8.230 nan 0.000 0.499 428 R N 2.243 122.758 120.500 0.024 0.000 2.351 428 R HA 0.364 4.700 4.340 -0.007 0.000 0.318 428 R C -1.051 175.268 176.300 0.032 0.000 1.055 428 R CA 0.606 56.720 56.100 0.024 0.000 0.968 428 R CB 0.020 30.331 30.300 0.018 0.000 0.974 428 R HN 0.741 nan 8.270 nan 0.000 0.439 429 D N 3.614 124.038 120.400 0.040 0.000 2.523 429 D HA 0.162 4.798 4.640 -0.007 0.000 0.236 429 D C -0.422 175.906 176.300 0.048 0.000 1.094 429 D CA -0.796 53.236 54.000 0.053 0.000 0.942 429 D CB 1.712 42.565 40.800 0.089 0.000 1.447 429 D HN 0.578 nan 8.370 nan 0.000 0.479 430 Q N -0.541 119.291 119.800 0.054 0.000 2.309 430 Q HA 0.397 4.733 4.340 -0.007 0.000 0.264 430 Q C 0.320 176.353 176.000 0.055 0.000 1.008 430 Q CA -0.730 55.098 55.803 0.042 0.000 0.853 430 Q CB 1.968 30.725 28.738 0.031 0.000 1.314 430 Q HN 0.480 nan 8.270 nan 0.000 0.448 431 S N 1.421 117.142 115.700 0.035 0.000 2.436 431 S HA 0.044 4.510 4.470 -0.007 0.000 0.228 431 S C 0.853 175.477 174.600 0.041 0.000 1.014 431 S CA 0.252 58.471 58.200 0.031 0.000 0.950 431 S CB 0.229 63.431 63.200 0.003 0.000 0.784 431 S HN 0.567 nan 8.310 nan 0.000 0.504 436 L N 0.428 121.662 121.223 0.019 0.000 2.848 436 L HA 0.594 4.930 4.340 -0.007 0.000 0.240 436 L C -0.110 176.819 176.870 0.098 0.000 1.232 436 L CA -0.224 54.648 54.840 0.053 0.000 1.031 436 L CB -0.158 41.924 42.059 0.038 0.000 1.338 436 L HN 0.669 nan 8.230 nan 0.000 0.509 437 c N -0.107 118.544 118.600 0.084 0.000 2.760 437 c HA 0.395 4.960 4.570 -0.007 0.000 0.293 437 c C 0.764 174.935 174.090 0.135 0.000 1.383 437 c CA -0.420 55.959 56.329 0.083 0.000 1.771 437 c CB -1.946 40.571 42.510 0.012 0.000 2.353 437 c HN 0.843 nan 8.230 nan 0.000 0.578 438 H N 0.627 119.668 119.070 -0.048 0.000 2.822 438 H HA -0.172 4.380 4.556 -0.007 0.000 0.295 438 H C 1.548 176.820 175.328 -0.093 0.000 1.151 438 H CA 1.708 57.719 56.048 -0.061 0.000 1.151 438 H CB -1.446 28.280 29.762 -0.061 0.000 1.343 438 H HN 0.786 nan 8.280 nan 0.000 0.382 439 G N -0.794 108.003 108.800 -0.005 0.000 2.220 439 G HA2 -0.402 3.554 3.960 -0.007 0.000 0.269 439 G HA3 -0.402 3.554 3.960 -0.007 0.000 0.269 439 G C 0.955 175.802 174.900 -0.088 0.000 0.977 439 G CA 0.699 45.776 45.100 -0.038 0.000 0.634 439 G HN 0.385 nan 8.290 nan 0.000 0.539 440 K N 1.053 121.357 120.400 -0.160 0.000 2.811 440 K HA 0.547 4.863 4.320 -0.007 0.000 0.217 440 K C 0.836 177.355 176.600 -0.134 0.000 1.115 440 K CA 0.607 56.699 56.287 -0.325 0.000 1.179 440 K CB 0.313 32.308 32.500 -0.842 0.000 0.994 440 K HN 1.267 nan 8.250 nan 0.000 0.464 441 G N 0.760 109.552 108.800 -0.013 0.000 2.325 441 G HA2 0.346 4.302 3.960 -0.007 0.000 0.297 441 G HA3 0.346 4.302 3.960 -0.007 0.000 0.297 441 G C -1.689 173.289 174.900 0.130 0.000 1.448 441 G CA -1.080 44.040 45.100 0.034 0.000 0.838 441 G HN 0.087 nan 8.290 nan 0.000 0.579 442 F N -1.073 118.874 119.950 -0.005 0.000 2.593 442 F HA 0.887 5.409 4.527 -0.007 0.000 0.320 442 F C -0.488 175.315 175.800 0.004 0.000 1.060 442 F CA -1.569 56.431 58.000 -0.001 0.000 0.940 442 F CB 1.263 40.262 39.000 -0.001 0.000 1.268 442 F HN 0.415 nan 8.300 nan 0.000 0.475 443 L N 1.553 122.831 121.223 0.091 0.000 2.453 443 L HA 0.471 4.806 4.340 -0.007 0.000 0.261 443 L C -0.233 176.685 176.870 0.079 0.000 1.179 443 L CA 0.054 54.899 54.840 0.008 0.000 0.813 443 L CB 0.816 42.898 42.059 0.039 0.000 1.110 443 L HN 0.836 nan 8.230 nan 0.000 0.466 444 E N 0.758 120.964 120.200 0.009 0.000 2.531 444 E HA 0.158 4.504 4.350 -0.007 0.000 0.323 444 E C -1.132 175.477 176.600 0.014 0.000 0.908 444 E CA -0.406 56.026 56.400 0.053 0.000 0.792 444 E CB 1.003 30.738 29.700 0.059 0.000 1.360 444 E HN 0.771 nan 8.360 nan 0.000 0.394 445 c N 3.383 122.000 118.600 0.028 0.000 4.365 445 c HA -0.172 4.394 4.570 -0.007 0.000 0.299 445 c C 1.338 175.431 174.090 0.004 0.000 1.409 445 c CA 1.054 57.393 56.329 0.016 0.000 2.007 445 c CB -2.213 40.305 42.510 0.014 0.000 1.264 445 c HN 1.230 nan 8.230 nan 0.000 0.777 446 G N -0.848 107.954 108.800 0.004 0.000 2.136 446 G HA2 -0.075 3.881 3.960 -0.007 0.000 0.242 446 G HA3 -0.075 3.881 3.960 -0.007 0.000 0.242 446 G C -0.311 174.581 174.900 -0.013 0.000 0.989 446 G CA 0.664 45.763 45.100 -0.001 0.000 0.682 446 G HN 2.042 nan 8.290 nan 0.000 0.522 447 I N -3.936 116.618 120.570 -0.028 0.000 3.006 447 I HA 0.726 4.892 4.170 -0.007 0.000 0.306 447 I C 0.159 176.223 176.117 -0.089 0.000 1.250 447 I CA -1.713 59.559 61.300 -0.047 0.000 0.996 447 I CB 1.234 39.206 38.000 -0.047 0.000 1.261 447 I HN 0.048 nan 8.210 nan 0.000 0.442 448 c N 2.725 121.266 118.600 -0.098 0.000 2.527 448 c HA 0.557 5.123 4.570 -0.007 0.000 0.396 448 c C 0.294 174.243 174.090 -0.235 0.000 1.289 448 c CA -0.329 55.906 56.329 -0.156 0.000 2.047 448 c CB -0.163 42.289 42.510 -0.096 0.000 2.568 448 c HN 0.573 nan 8.230 nan 0.000 0.573 449 R N 2.321 122.552 120.500 -0.448 0.000 2.288 449 R HA 0.380 4.715 4.340 -0.007 0.000 0.326 449 R C -0.961 175.113 176.300 -0.377 0.000 0.959 449 R CA -0.181 55.608 56.100 -0.517 0.000 0.834 449 R CB 1.148 30.849 30.300 -0.999 0.000 1.157 449 R HN 0.746 nan 8.270 nan 0.000 0.470 450 c N 1.897 120.408 118.600 -0.148 0.000 2.405 450 c HA 0.312 4.878 4.570 -0.007 0.000 0.365 450 c C 0.661 174.790 174.090 0.064 0.000 1.233 450 c CA -0.827 55.487 56.329 -0.025 0.000 2.230 450 c CB 0.849 43.379 42.510 0.033 0.000 2.443 450 c HN 0.651 nan 8.230 nan 0.000 0.556 451 D N 1.028 121.504 120.400 0.126 0.000 2.377 451 D HA 0.200 4.836 4.640 -0.007 0.000 0.245 451 D C 0.316 176.759 176.300 0.239 0.000 1.196 451 D CA 0.354 54.464 54.000 0.184 0.000 0.962 451 D CB 0.525 41.426 40.800 0.169 0.000 1.127 451 D HN 0.698 nan 8.370 nan 0.000 0.471 452 T N -2.148 112.514 114.554 0.180 0.000 2.761 452 T HA 0.401 4.747 4.350 -0.007 0.000 0.287 452 T C 1.016 175.756 174.700 0.068 0.000 0.931 452 T CA -0.001 62.164 62.100 0.108 0.000 1.164 452 T CB 0.190 69.102 68.868 0.073 0.000 0.876 452 T HN 0.651 nan 8.240 nan 0.000 0.534 453 G N 2.112 110.898 108.800 -0.023 0.000 2.141 453 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.195 453 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.195 453 G C -0.375 174.218 174.900 -0.511 0.000 1.012 453 G CA -0.407 44.554 45.100 -0.231 0.000 0.696 453 G HN 0.878 nan 8.290 nan 0.000 0.508 454 Y N -0.768 119.532 120.300 -0.000 0.000 2.441 454 Y HA 0.655 5.201 4.550 -0.007 0.000 0.334 454 Y C 0.474 176.361 175.900 -0.020 0.000 1.061 454 Y CA -0.847 57.248 58.100 -0.009 0.000 1.032 454 Y CB 1.663 40.122 38.460 -0.002 0.000 1.266 454 Y HN 0.425 nan 8.280 nan 0.000 0.441 455 I N -0.360 120.281 120.570 0.118 0.000 3.343 455 I HA 1.084 5.250 4.170 -0.007 0.000 0.315 455 I C 0.174 176.306 176.117 0.025 0.000 1.153 455 I CA -1.272 60.056 61.300 0.047 0.000 0.952 455 I CB 2.299 40.307 38.000 0.013 0.000 1.287 455 I HN 0.742 nan 8.210 nan 0.000 0.472 456 G N 1.339 110.138 108.800 -0.001 0.000 2.629 456 G HA2 -0.121 3.835 3.960 -0.007 0.000 0.686 456 G HA3 -0.121 3.835 3.960 -0.007 0.000 0.686 456 G C -0.187 174.696 174.900 -0.029 0.000 1.232 456 G CA -0.140 44.949 45.100 -0.019 0.000 0.803 456 G HN 0.902 nan 8.290 nan 0.000 0.638 457 K N 0.097 120.478 120.400 -0.032 0.000 2.063 457 K HA -0.134 4.182 4.320 -0.007 0.000 0.208 457 K C 1.679 178.257 176.600 -0.037 0.000 1.048 457 K CA 1.989 58.257 56.287 -0.031 0.000 0.928 457 K CB -0.092 32.395 32.500 -0.022 0.000 0.713 457 K HN 0.470 nan 8.250 nan 0.000 0.442 458 N N -0.500 118.170 118.700 -0.049 0.000 2.251 458 N HA 0.115 4.851 4.740 -0.007 0.000 0.217 458 N C -0.907 174.558 175.510 -0.075 0.000 1.124 458 N CA -0.097 52.929 53.050 -0.040 0.000 0.843 458 N CB 0.399 38.874 38.487 -0.020 0.000 1.024 458 N HN 0.100 nan 8.380 nan 0.000 0.501 459 c N 2.048 120.606 118.600 -0.070 0.000 4.056 459 c HA -0.099 4.466 4.570 -0.007 0.000 0.302 459 c C 1.692 175.716 174.090 -0.111 0.000 1.356 459 c CA 0.563 56.863 56.329 -0.048 0.000 2.074 459 c CB -1.858 40.619 42.510 -0.054 0.000 1.328 459 c HN 0.610 nan 8.230 nan 0.000 0.684 460 E N -1.645 118.450 120.200 -0.174 0.000 2.476 460 E HA 0.120 4.466 4.350 -0.007 0.000 0.199 460 E C 0.344 176.913 176.600 -0.050 0.000 1.021 460 E CA 0.325 56.554 56.400 -0.284 0.000 0.907 460 E CB 0.183 29.623 29.700 -0.434 0.000 0.974 460 E HN 0.745 nan 8.360 nan 0.000 0.489 461 c N 1.835 120.461 118.600 0.043 0.000 2.561 461 c HA 0.535 5.100 4.570 -0.007 0.000 0.319 461 c C -0.148 174.014 174.090 0.121 0.000 1.198 461 c CA -0.876 55.491 56.329 0.063 0.000 1.665 461 c CB 1.474 43.993 42.510 0.015 0.000 2.258 461 c HN 0.444 nan 8.230 nan 0.000 0.493 462 Q N 0.610 120.413 119.800 0.004 0.000 2.248 462 Q HA 0.656 4.991 4.340 -0.007 0.000 0.263 462 Q C -0.846 175.055 176.000 -0.166 0.000 1.007 462 Q CA -0.256 55.407 55.803 -0.233 0.000 0.877 462 Q CB 0.909 29.422 28.738 -0.375 0.000 1.315 462 Q HN 0.660 nan 8.270 nan 0.000 0.454 463 T N 1.729 116.156 114.554 -0.211 0.000 2.907 463 T HA 0.119 4.465 4.350 -0.007 0.000 0.298 463 T C -0.316 174.324 174.700 -0.099 0.000 1.017 463 T CA -0.469 61.559 62.100 -0.121 0.000 1.118 463 T CB 1.299 70.101 68.868 -0.109 0.000 0.948 463 T HN 0.518 nan 8.240 nan 0.000 0.531 464 Q N 0.979 120.741 119.800 -0.063 0.000 2.926 464 Q HA 0.454 4.790 4.340 -0.007 0.000 0.186 464 Q C 1.859 177.836 176.000 -0.039 0.000 1.066 464 Q CA -0.365 55.409 55.803 -0.048 0.000 0.821 464 Q CB 0.427 29.144 28.738 -0.035 0.000 2.959 464 Q HN 0.766 nan 8.270 nan 0.000 0.406 465 G N -0.144 108.638 108.800 -0.029 0.000 2.414 465 G HA2 -0.135 3.821 3.960 -0.007 0.000 0.215 465 G HA3 -0.135 3.821 3.960 -0.007 0.000 0.215 465 G C 0.842 175.730 174.900 -0.019 0.000 1.188 465 G CA 0.976 46.063 45.100 -0.022 0.000 0.783 465 G HN 0.628 nan 8.290 nan 0.000 0.537 469 Q N 0.628 120.426 119.800 -0.004 0.000 2.472 469 Q HA 0.333 4.669 4.340 -0.007 0.000 0.208 469 Q C 1.509 177.512 176.000 0.004 0.000 0.958 469 Q CA 1.707 57.511 55.803 0.001 0.000 0.932 469 Q CB -0.628 28.109 28.738 -0.001 0.000 1.007 469 Q HN 0.751 nan 8.270 nan 0.000 0.508 470 E N -0.283 119.919 120.200 0.003 0.000 2.274 470 E HA -0.014 4.332 4.350 -0.007 0.000 0.194 470 E C 0.997 177.605 176.600 0.013 0.000 0.996 470 E CA 0.428 56.832 56.400 0.006 0.000 0.840 470 E CB 0.005 29.707 29.700 0.003 0.000 0.772 470 E HN 0.495 nan 8.360 nan 0.000 0.491 471 L N 1.066 122.297 121.223 0.015 0.000 2.627 471 L HA 0.109 4.445 4.340 -0.007 0.000 0.233 471 L C 1.306 178.199 176.870 0.039 0.000 1.144 471 L CA 0.906 55.761 54.840 0.025 0.000 0.892 471 L CB -0.412 41.657 42.059 0.016 0.000 1.039 471 L HN 0.146 nan 8.230 nan 0.000 0.442 472 E N -0.607 119.612 120.200 0.032 0.000 2.347 472 E HA -0.067 4.279 4.350 -0.007 0.000 0.196 472 E C 2.090 178.718 176.600 0.046 0.000 1.008 472 E CA 0.675 57.098 56.400 0.037 0.000 0.852 472 E CB 0.040 29.754 29.700 0.024 0.000 0.783 472 E HN 0.558 nan 8.360 nan 0.000 0.505 473 G N 0.875 109.700 108.800 0.041 0.000 2.443 473 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.219 473 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.219 473 G C 1.347 176.295 174.900 0.082 0.000 1.131 473 G CA 0.259 45.383 45.100 0.039 0.000 0.775 473 G HN 0.108 nan 8.290 nan 0.000 0.547 474 S N -0.462 115.308 115.700 0.116 0.000 2.763 474 S HA 0.112 4.578 4.470 -0.007 0.000 0.237 474 S C 1.100 175.856 174.600 0.259 0.000 0.966 474 S CA -0.321 58.011 58.200 0.220 0.000 1.017 474 S CB -0.086 63.188 63.200 0.123 0.000 0.780 474 S HN 0.392 nan 8.310 nan 0.000 0.476 475 c N 1.254 119.985 118.600 0.218 0.000 3.038 475 c HA 0.325 4.891 4.570 -0.007 0.000 0.279 475 c C 1.014 175.254 174.090 0.251 0.000 1.276 475 c CA -0.452 56.013 56.329 0.227 0.000 1.697 475 c CB -0.516 42.058 42.510 0.106 0.000 2.032 475 c HN 0.453 nan 8.230 nan 0.000 0.636 476 R N 1.075 121.646 120.500 0.118 0.000 2.343 476 R HA 0.203 4.539 4.340 -0.007 0.000 0.320 476 R C 0.883 176.842 176.300 -0.569 0.000 0.956 476 R CA -0.325 55.700 56.100 -0.124 0.000 0.836 476 R CB 1.273 31.523 30.300 -0.085 0.000 1.151 476 R HN 0.171 nan 8.270 nan 0.000 0.450 477 K N 1.434 121.263 120.400 -0.951 0.000 2.113 477 K HA -0.198 4.117 4.320 -0.007 0.000 0.208 477 K C -0.247 175.993 176.600 -0.600 0.000 1.047 477 K CA 2.116 57.612 56.287 -1.318 0.000 0.928 477 K CB 0.164 32.243 32.500 -0.701 0.000 0.716 477 K HN 0.713 nan 8.250 nan 0.000 0.446 478 D N -2.621 117.575 120.400 -0.340 0.000 2.609 478 D HA 0.042 4.678 4.640 -0.007 0.000 0.239 478 D C 0.226 176.450 176.300 -0.127 0.000 1.229 478 D CA -0.664 53.224 54.000 -0.188 0.000 0.808 478 D CB 0.408 41.129 40.800 -0.133 0.000 1.448 478 D HN 0.038 nan 8.370 nan 0.000 0.433 479 N N 1.750 120.401 118.700 -0.082 0.000 2.122 479 N HA -0.350 4.386 4.740 -0.007 0.000 0.199 479 N C 0.145 175.623 175.510 -0.053 0.000 1.007 479 N CA 2.203 55.219 53.050 -0.055 0.000 0.892 479 N CB -1.121 37.343 38.487 -0.037 0.000 1.050 479 N HN 0.685 nan 8.380 nan 0.000 0.468 480 N N -0.477 118.189 118.700 -0.056 0.000 2.671 480 N HA 0.153 4.889 4.740 -0.007 0.000 0.303 480 N C -0.730 174.746 175.510 -0.056 0.000 1.351 480 N CA -0.552 52.470 53.050 -0.047 0.000 0.991 480 N CB 0.505 38.971 38.487 -0.036 0.000 1.307 480 N HN 0.401 nan 8.380 nan 0.000 0.512 481 S N 0.166 115.822 115.700 -0.073 0.000 2.600 481 S HA 0.634 5.100 4.470 -0.007 0.000 0.300 481 S C 0.300 174.863 174.600 -0.061 0.000 1.087 481 S CA -1.032 57.120 58.200 -0.079 0.000 0.965 481 S CB 1.174 64.299 63.200 -0.125 0.000 1.089 481 S HN 0.284 nan 8.310 nan 0.000 0.496 482 I N 0.497 121.039 120.570 -0.047 0.000 3.269 482 I HA 0.429 4.595 4.170 -0.007 0.000 0.287 482 I C -0.020 176.083 176.117 -0.023 0.000 1.152 482 I CA -0.757 60.526 61.300 -0.028 0.000 1.263 482 I CB -0.547 37.443 38.000 -0.018 0.000 1.439 482 I HN 0.777 nan 8.210 nan 0.000 0.637 483 I N 2.414 122.983 120.570 -0.003 0.000 2.452 483 I HA 0.061 4.227 4.170 -0.007 0.000 0.287 483 I C 0.555 176.682 176.117 0.017 0.000 1.079 483 I CA 0.187 61.498 61.300 0.018 0.000 1.387 483 I CB 0.136 38.152 38.000 0.026 0.000 1.404 483 I HN 0.784 nan 8.210 nan 0.000 0.522 484 c N 4.658 123.291 118.600 0.055 0.000 4.235 484 c HA -0.210 4.355 4.570 -0.007 0.000 0.301 484 c C 1.350 175.433 174.090 -0.012 0.000 1.409 484 c CA 0.548 56.908 56.329 0.050 0.000 2.024 484 c CB -3.428 39.083 42.510 0.002 0.000 1.286 484 c HN 1.076 nan 8.230 nan 0.000 0.746 485 S N -2.774 112.924 115.700 -0.004 0.000 3.445 485 S HA -0.198 4.268 4.470 -0.007 0.000 0.319 485 S C 1.577 176.145 174.600 -0.054 0.000 1.209 485 S CA 1.567 59.747 58.200 -0.032 0.000 0.934 485 S CB -1.574 61.608 63.200 -0.030 0.000 0.999 485 S HN 2.608 nan 8.310 nan 0.000 0.582 486 G N -0.256 108.513 108.800 -0.053 0.000 2.166 486 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.260 486 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.260 486 G C 0.232 175.057 174.900 -0.125 0.000 0.986 486 G CA 0.631 45.703 45.100 -0.047 0.000 0.683 486 G HN 0.836 nan 8.290 nan 0.000 0.527 487 L N -0.489 120.566 121.223 -0.279 0.000 3.358 487 L HA 0.590 4.926 4.340 -0.007 0.000 0.301 487 L C 0.977 177.243 176.870 -1.007 0.000 1.276 487 L CA 0.139 54.638 54.840 -0.568 0.000 1.028 487 L CB 0.568 42.479 42.059 -0.247 0.000 1.421 487 L HN 0.472 nan 8.230 nan 0.000 0.604 488 G N -1.284 107.052 108.800 -0.773 0.000 2.576 488 G HA2 0.445 4.400 3.960 -0.007 0.000 0.290 488 G HA3 0.445 4.400 3.960 -0.007 0.000 0.290 488 G C -2.197 172.709 174.900 0.010 0.000 1.442 488 G CA -0.427 44.490 45.100 -0.304 0.000 0.792 488 G HN -0.162 nan 8.290 nan 0.000 0.491 489 D N -0.724 119.742 120.400 0.110 0.000 2.350 489 D HA 0.358 4.994 4.640 -0.007 0.000 0.245 489 D C -0.476 175.861 176.300 0.061 0.000 1.036 489 D CA -0.196 53.865 54.000 0.102 0.000 0.848 489 D CB 2.231 43.100 40.800 0.114 0.000 1.307 489 D HN 0.433 nan 8.370 nan 0.000 0.469 490 c N 2.631 121.261 118.600 0.050 0.000 2.520 490 c HA 0.258 4.824 4.570 -0.007 0.000 0.369 490 c C -0.071 174.037 174.090 0.030 0.000 1.244 490 c CA -0.239 56.113 56.329 0.039 0.000 1.677 490 c CB -1.674 40.859 42.510 0.038 0.000 2.324 490 c HN 0.221 nan 8.230 nan 0.000 0.557 491 V N 6.719 126.648 119.914 0.026 0.000 2.334 491 V HA 0.292 4.408 4.120 -0.007 0.000 0.281 491 V C 0.621 176.721 176.094 0.009 0.000 1.016 491 V CA -0.549 61.761 62.300 0.017 0.000 0.832 491 V CB 0.642 32.478 31.823 0.022 0.000 0.999 491 V HN 1.068 nan 8.190 nan 0.000 0.439 492 c N 3.713 122.315 118.600 0.004 0.000 4.300 492 c HA -0.110 4.455 4.570 -0.007 0.000 0.304 492 c C 1.663 175.755 174.090 0.003 0.000 1.367 492 c CA 0.487 56.816 56.329 0.000 0.000 2.032 492 c CB -2.217 40.292 42.510 -0.001 0.000 1.285 492 c HN 2.002 nan 8.230 nan 0.000 0.737 493 G N -0.183 108.622 108.800 0.009 0.000 2.179 493 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.257 493 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.257 493 G C -0.287 174.620 174.900 0.012 0.000 1.010 493 G CA 0.929 46.038 45.100 0.014 0.000 0.736 493 G HN 0.912 nan 8.290 nan 0.000 0.513 494 Q N -1.485 118.319 119.800 0.007 0.000 2.309 494 Q HA 0.447 4.783 4.340 -0.007 0.000 0.273 494 Q C -0.426 175.572 176.000 -0.003 0.000 1.040 494 Q CA -0.872 54.925 55.803 -0.010 0.000 0.834 494 Q CB 2.130 30.857 28.738 -0.018 0.000 1.345 494 Q HN 0.260 nan 8.270 nan 0.000 0.414 495 c N 2.241 120.829 118.600 -0.020 0.000 2.629 495 c HA 0.306 4.872 4.570 -0.007 0.000 0.410 495 c C 0.007 174.098 174.090 0.002 0.000 1.339 495 c CA -0.299 56.028 56.329 -0.004 0.000 1.810 495 c CB -0.750 41.749 42.510 -0.019 0.000 2.549 495 c HN 0.564 nan 8.230 nan 0.000 0.589 496 L N 5.642 126.882 121.223 0.028 0.000 2.276 496 L HA 0.450 4.786 4.340 -0.007 0.000 0.286 496 L C -0.060 176.852 176.870 0.070 0.000 1.024 496 L CA 0.143 55.011 54.840 0.047 0.000 0.826 496 L CB 0.189 42.283 42.059 0.058 0.000 1.211 496 L HN 0.816 nan 8.230 nan 0.000 0.422 497 c N 3.196 121.831 118.600 0.059 0.000 2.604 497 c HA 0.248 4.814 4.570 -0.007 0.000 0.396 497 c C 0.746 174.926 174.090 0.149 0.000 1.282 497 c CA -0.514 55.844 56.329 0.048 0.000 2.292 497 c CB -0.355 42.177 42.510 0.036 0.000 2.633 497 c HN 0.719 nan 8.230 nan 0.000 0.620 498 H N 0.790 119.877 119.070 0.029 0.000 2.815 498 H HA 0.214 4.766 4.556 -0.007 0.000 0.350 498 H C 0.887 176.233 175.328 0.030 0.000 1.080 498 H CA -0.033 56.030 56.048 0.026 0.000 1.433 498 H CB 0.636 30.410 29.762 0.021 0.000 1.432 498 H HN 0.762 nan 8.280 nan 0.000 0.592 499 T N 0.378 115.019 114.554 0.144 0.000 2.802 499 T HA 0.156 4.502 4.350 -0.007 0.000 0.305 499 T C 0.461 175.212 174.700 0.084 0.000 1.053 499 T CA -0.815 61.337 62.100 0.088 0.000 1.058 499 T CB 1.463 70.361 68.868 0.050 0.000 0.988 499 T HN 0.444 nan 8.240 nan 0.000 0.539 500 S N -0.413 115.325 115.700 0.063 0.000 2.570 500 S HA 0.369 4.835 4.470 -0.007 0.000 0.286 500 S C 0.560 175.180 174.600 0.034 0.000 1.099 500 S CA -0.535 57.695 58.200 0.050 0.000 0.913 500 S CB 1.582 64.814 63.200 0.052 0.000 1.085 500 S HN 0.901 nan 8.310 nan 0.000 0.480 501 D N 2.071 122.487 120.400 0.025 0.000 2.327 501 D HA 0.001 4.637 4.640 -0.007 0.000 0.205 501 D C 0.432 176.741 176.300 0.014 0.000 0.989 501 D CA 0.333 54.343 54.000 0.017 0.000 0.873 501 D CB -0.256 40.551 40.800 0.012 0.000 0.955 501 D HN 0.303 nan 8.370 nan 0.000 0.515 502 V N 3.354 123.278 119.914 0.016 0.000 2.493 502 V HA 0.086 4.202 4.120 -0.007 0.000 0.292 502 V C -1.982 174.117 176.094 0.009 0.000 1.016 502 V CA -0.934 61.373 62.300 0.011 0.000 1.097 502 V CB 0.400 32.229 31.823 0.011 0.000 0.947 502 V HN 0.074 nan 8.190 nan 0.000 0.479 503 P HA 0.163 nan 4.420 nan 0.000 0.261 503 P C 0.984 178.282 177.300 -0.004 0.000 1.183 503 P CA 1.298 64.398 63.100 -0.000 0.000 0.761 503 P CB 0.410 32.108 31.700 -0.004 0.000 0.785 504 G N 2.018 110.815 108.800 -0.004 0.000 2.176 504 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.253 504 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.253 504 G C 0.164 175.060 174.900 -0.007 0.000 0.979 504 G CA 0.148 45.240 45.100 -0.013 0.000 0.641 504 G HN 0.707 nan 8.290 nan 0.000 0.530 505 K N 0.099 120.505 120.400 0.010 0.000 2.183 505 K HA 0.717 5.033 4.320 -0.007 0.000 0.274 505 K C -0.903 175.730 176.600 0.056 0.000 1.009 505 K CA -0.950 55.354 56.287 0.029 0.000 0.888 505 K CB 0.887 33.403 32.500 0.027 0.000 1.078 505 K HN 0.272 nan 8.250 nan 0.000 0.459 506 L N 5.805 127.086 121.223 0.097 0.000 2.409 506 L HA 0.430 4.766 4.340 -0.007 0.000 0.272 506 L C -1.267 175.733 176.870 0.216 0.000 0.980 506 L CA -0.705 54.221 54.840 0.143 0.000 0.826 506 L CB 1.447 43.591 42.059 0.142 0.000 1.268 506 L HN 0.560 nan 8.230 nan 0.000 0.407 507 I N 6.352 127.014 120.570 0.153 0.000 2.352 507 I HA 0.297 4.462 4.170 -0.007 0.000 0.290 507 I C -0.186 176.030 176.117 0.165 0.000 1.036 507 I CA -0.101 61.257 61.300 0.096 0.000 1.336 507 I CB -0.174 37.847 38.000 0.035 0.000 1.407 507 I HN 0.734 nan 8.210 nan 0.000 0.497 508 Y N 3.356 123.670 120.300 0.024 0.000 2.715 508 Y HA 0.907 5.453 4.550 -0.007 0.000 0.331 508 Y C 0.059 175.963 175.900 0.007 0.000 1.197 508 Y CA -1.122 56.989 58.100 0.017 0.000 1.079 508 Y CB 1.310 39.791 38.460 0.036 0.000 1.298 508 Y HN 0.872 nan 8.280 nan 0.000 0.477 509 G N 0.429 109.297 108.800 0.114 0.000 2.570 509 G HA2 -0.149 3.806 3.960 -0.007 0.000 0.686 509 G HA3 -0.149 3.806 3.960 -0.007 0.000 0.686 509 G C -0.152 174.692 174.900 -0.094 0.000 1.257 509 G CA -0.162 44.933 45.100 -0.009 0.000 0.846 509 G HN 1.085 nan 8.290 nan 0.000 0.627 510 Q N -0.836 118.834 119.800 -0.216 0.000 2.152 510 Q HA -0.112 4.224 4.340 -0.007 0.000 0.206 510 Q C 1.280 176.876 176.000 -0.674 0.000 0.985 510 Q CA 2.274 57.772 55.803 -0.509 0.000 0.863 510 Q CB -0.090 28.180 28.738 -0.781 0.000 0.904 510 Q HN 0.705 nan 8.270 nan 0.000 0.422 511 Y N -2.515 117.767 120.300 -0.031 0.000 2.696 511 Y HA 0.236 4.782 4.550 -0.007 0.000 0.260 511 Y C 0.277 176.133 175.900 -0.074 0.000 1.165 511 Y CA -0.795 57.278 58.100 -0.046 0.000 1.189 511 Y CB 0.378 38.812 38.460 -0.043 0.000 1.180 511 Y HN 0.061 nan 8.280 nan 0.000 0.538 512 c N 2.419 121.007 118.600 -0.020 0.000 4.268 512 c HA -0.225 4.341 4.570 -0.007 0.000 0.299 512 c C 1.946 175.981 174.090 -0.091 0.000 1.429 512 c CA 1.255 57.541 56.329 -0.071 0.000 2.018 512 c CB -1.772 40.687 42.510 -0.085 0.000 1.277 512 c HN 0.749 nan 8.230 nan 0.000 0.767 513 E N -1.464 118.684 120.200 -0.088 0.000 2.447 513 E HA 0.070 4.416 4.350 -0.007 0.000 0.195 513 E C 0.534 177.035 176.600 -0.164 0.000 1.028 513 E CA 0.443 56.797 56.400 -0.078 0.000 0.876 513 E CB 0.101 29.804 29.700 0.005 0.000 0.885 513 E HN 0.743 nan 8.360 nan 0.000 0.500 514 c N 1.646 120.038 118.600 -0.347 0.000 2.486 514 c HA 0.656 5.222 4.570 -0.007 0.000 0.348 514 c C -0.304 173.487 174.090 -0.498 0.000 1.203 514 c CA -0.457 55.559 56.329 -0.522 0.000 1.911 514 c CB 1.204 43.082 42.510 -1.054 0.000 2.340 514 c HN 0.620 nan 8.230 nan 0.000 0.511 515 D N -1.531 118.727 120.400 -0.237 0.000 2.677 515 D HA 0.367 5.002 4.640 -0.007 0.000 0.298 515 D C -0.189 176.229 176.300 0.196 0.000 1.250 515 D CA -0.329 53.689 54.000 0.031 0.000 0.888 515 D CB 0.587 41.397 40.800 0.016 0.000 1.397 515 D HN 0.483 nan 8.370 nan 0.000 0.461 516 T N -2.331 112.326 114.554 0.172 0.000 3.243 516 T HA 0.370 4.716 4.350 -0.007 0.000 0.264 516 T C 1.065 175.738 174.700 -0.044 0.000 1.000 516 T CA 0.113 62.235 62.100 0.036 0.000 0.901 516 T CB -1.016 67.842 68.868 -0.018 0.000 1.083 516 T HN 0.559 nan 8.240 nan 0.000 0.559 517 I N -3.988 116.574 120.570 -0.013 0.000 4.864 517 I HA 0.495 4.661 4.170 -0.007 0.000 0.337 517 I C 0.057 176.162 176.117 -0.020 0.000 1.283 517 I CA -0.498 60.786 61.300 -0.027 0.000 1.350 517 I CB 0.192 38.183 38.000 -0.016 0.000 1.412 517 I HN -0.121 nan 8.210 nan 0.000 0.487 518 N N 2.332 121.027 118.700 -0.009 0.000 3.331 518 N HA 0.299 5.034 4.740 -0.007 0.000 0.303 518 N C -0.815 174.693 175.510 -0.002 0.000 1.326 518 N CA 0.049 53.095 53.050 -0.006 0.000 1.207 518 N CB 0.185 38.670 38.487 -0.004 0.000 1.477 518 N HN 0.374 nan 8.380 nan 0.000 0.541 519 c N -0.448 118.147 118.600 -0.009 0.000 2.630 519 c HA 0.363 4.928 4.570 -0.007 0.000 0.346 519 c C 0.851 174.940 174.090 -0.000 0.000 1.245 519 c CA -1.024 55.303 56.329 -0.003 0.000 1.804 519 c CB 1.496 43.998 42.510 -0.014 0.000 2.279 519 c HN 0.439 nan 8.230 nan 0.000 0.498 520 E N 0.973 121.177 120.200 0.008 0.000 2.414 520 E HA 0.107 4.452 4.350 -0.007 0.000 0.263 520 E C 0.061 176.675 176.600 0.024 0.000 1.000 520 E CA 0.499 56.910 56.400 0.018 0.000 0.914 520 E CB 0.497 30.212 29.700 0.024 0.000 0.948 520 E HN 0.359 nan 8.360 nan 0.000 0.444 521 R N 1.866 122.386 120.500 0.033 0.000 2.549 521 R HA 0.420 4.755 4.340 -0.007 0.000 0.267 521 R C -0.882 175.488 176.300 0.117 0.000 1.045 521 R CA -0.603 55.522 56.100 0.042 0.000 1.115 521 R CB 0.897 31.203 30.300 0.011 0.000 1.121 521 R HN 0.574 nan 8.270 nan 0.000 0.543 522 Y N 0.695 120.964 120.300 -0.052 0.000 2.390 522 Y HA 0.065 4.610 4.550 -0.007 0.000 0.324 522 Y C -0.610 175.253 175.900 -0.062 0.000 1.151 522 Y CA -0.703 57.362 58.100 -0.058 0.000 1.053 522 Y CB 1.201 39.616 38.460 -0.075 0.000 1.277 522 Y HN 0.842 nan 8.280 nan 0.000 0.432 523 N N 4.001 122.270 118.700 -0.718 0.000 2.735 523 N HA -0.183 4.553 4.740 -0.007 0.000 0.248 523 N C 0.718 176.073 175.510 -0.259 0.000 1.083 523 N CA 2.410 55.112 53.050 -0.579 0.000 0.703 523 N CB -1.095 36.947 38.487 -0.741 0.000 1.005 523 N HN 1.666 nan 8.380 nan 0.000 0.550 524 G N -2.145 106.552 108.800 -0.172 0.000 2.383 524 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.229 524 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.229 524 G C -0.108 174.750 174.900 -0.070 0.000 1.089 524 G CA 0.496 45.536 45.100 -0.101 0.000 0.640 524 G HN 0.589 nan 8.290 nan 0.000 0.510 525 Q N 0.381 120.139 119.800 -0.070 0.000 2.226 525 Q HA 0.614 4.950 4.340 -0.007 0.000 0.256 525 Q C 0.105 176.087 176.000 -0.029 0.000 0.962 525 Q CA -0.798 54.977 55.803 -0.046 0.000 0.887 525 Q CB 2.666 31.376 28.738 -0.047 0.000 1.282 525 Q HN 0.227 nan 8.270 nan 0.000 0.449 526 V N 0.902 120.796 119.914 -0.034 0.000 2.529 526 V HA -0.115 4.001 4.120 -0.007 0.000 0.292 526 V C 0.651 176.718 176.094 -0.045 0.000 1.028 526 V CA -0.071 62.208 62.300 -0.035 0.000 1.074 526 V CB 0.176 31.969 31.823 -0.051 0.000 0.958 526 V HN 1.076 nan 8.190 nan 0.000 0.481 527 c N 3.693 122.275 118.600 -0.031 0.000 4.358 527 c HA -0.164 4.402 4.570 -0.007 0.000 0.287 527 c C 1.675 175.730 174.090 -0.058 0.000 1.414 527 c CA 0.755 57.052 56.329 -0.054 0.000 1.949 527 c CB -2.328 40.120 42.510 -0.103 0.000 1.274 527 c HN 2.014 nan 8.230 nan 0.000 0.793 528 G N -1.370 107.445 108.800 0.024 0.000 2.143 528 G HA2 0.344 4.300 3.960 -0.007 0.000 0.249 528 G HA3 0.344 4.300 3.960 -0.007 0.000 0.249 528 G C 1.192 176.076 174.900 -0.028 0.000 0.981 528 G CA 0.732 45.879 45.100 0.078 0.000 0.665 528 G HN 2.968 nan 8.290 nan 0.000 0.528 529 G N -1.000 107.770 108.800 -0.049 0.000 2.795 529 G HA2 0.179 4.135 3.960 -0.007 0.000 0.664 529 G HA3 0.179 4.135 3.960 -0.007 0.000 0.664 529 G C -0.782 174.084 174.900 -0.056 0.000 1.381 529 G CA 0.199 45.267 45.100 -0.053 0.000 0.853 529 G HN 0.775 nan 8.290 nan 0.000 0.545 530 P HA 0.010 nan 4.420 nan 0.000 0.226 530 P C 1.719 179.092 177.300 0.121 0.000 1.153 530 P CA 1.753 64.881 63.100 0.047 0.000 0.777 530 P CB -0.176 31.543 31.700 0.032 0.000 0.794 531 G N -0.270 108.546 108.800 0.026 0.000 2.744 531 G HA2 -0.112 3.843 3.960 -0.007 0.000 0.211 531 G HA3 -0.112 3.843 3.960 -0.007 0.000 0.211 531 G C 1.694 176.548 174.900 -0.077 0.000 1.143 531 G CA 0.128 45.233 45.100 0.009 0.000 0.788 531 G HN 0.264 nan 8.290 nan 0.000 0.534 532 R N -1.215 119.165 120.500 -0.200 0.000 2.302 532 R HA 0.330 4.665 4.340 -0.007 0.000 0.187 532 R C 0.936 176.971 176.300 -0.442 0.000 0.904 532 R CA 0.706 56.411 56.100 -0.659 0.000 1.105 532 R CB 0.859 30.742 30.300 -0.695 0.000 1.239 532 R HN 0.255 nan 8.270 nan 0.000 0.620 533 G N 0.402 108.951 108.800 -0.418 0.000 2.600 533 G HA2 0.509 4.465 3.960 -0.007 0.000 0.293 533 G HA3 0.509 4.465 3.960 -0.007 0.000 0.293 533 G C -2.177 172.513 174.900 -0.351 0.000 1.408 533 G CA -0.531 44.250 45.100 -0.531 0.000 0.782 533 G HN -0.129 nan 8.290 nan 0.000 0.482 534 L N 0.118 121.177 121.223 -0.274 0.000 2.386 534 L HA 0.589 4.924 4.340 -0.007 0.000 0.271 534 L C -0.050 176.638 176.870 -0.303 0.000 0.993 534 L CA -1.129 53.558 54.840 -0.256 0.000 0.819 534 L CB 1.482 43.437 42.059 -0.173 0.000 1.294 534 L HN 0.712 nan 8.230 nan 0.000 0.414 535 c N 4.228 122.582 118.600 -0.409 0.000 2.394 535 c HA 0.658 5.224 4.570 -0.007 0.000 0.362 535 c C -0.666 173.117 174.090 -0.512 0.000 1.268 535 c CA -0.320 55.824 56.329 -0.307 0.000 1.828 535 c CB -1.478 40.921 42.510 -0.185 0.000 2.442 535 c HN 0.484 nan 8.230 nan 0.000 0.549 536 F N 4.458 124.447 119.950 0.064 0.000 2.579 536 F HA 0.366 4.889 4.527 -0.007 0.000 0.325 536 F C 0.871 176.752 175.800 0.135 0.000 1.162 536 F CA -0.717 57.364 58.000 0.135 0.000 0.946 536 F CB 0.950 40.007 39.000 0.095 0.000 1.211 536 F HN 0.787 nan 8.300 nan 0.000 0.447 537 c N 3.573 122.369 118.600 0.328 0.000 3.886 537 c HA -0.049 4.517 4.570 -0.007 0.000 0.295 537 c C 1.601 175.745 174.090 0.090 0.000 1.411 537 c CA 1.274 57.686 56.329 0.138 0.000 2.059 537 c CB -1.955 40.631 42.510 0.125 0.000 1.329 537 c HN 1.675 nan 8.230 nan 0.000 0.670 538 G N 0.560 109.404 108.800 0.073 0.000 2.179 538 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.260 538 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.260 538 G C -0.100 174.831 174.900 0.052 0.000 0.977 538 G CA 0.884 46.011 45.100 0.045 0.000 0.641 538 G HN 1.451 nan 8.290 nan 0.000 0.533 539 K N 0.403 120.854 120.400 0.085 0.000 2.376 539 K HA 0.618 4.934 4.320 -0.007 0.000 0.257 539 K C -0.483 176.173 176.600 0.095 0.000 0.939 539 K CA -0.709 55.626 56.287 0.080 0.000 0.809 539 K CB 1.440 33.990 32.500 0.084 0.000 1.121 539 K HN 0.098 nan 8.250 nan 0.000 0.425 540 c N 3.255 121.886 118.600 0.052 0.000 2.499 540 c HA 0.304 4.870 4.570 -0.007 0.000 0.386 540 c C 0.601 174.721 174.090 0.050 0.000 1.293 540 c CA -0.437 55.907 56.329 0.025 0.000 1.884 540 c CB -0.605 41.897 42.510 -0.014 0.000 2.509 540 c HN 0.879 nan 8.230 nan 0.000 0.566 541 R N 3.332 123.874 120.500 0.071 0.000 2.278 541 R HA 0.426 4.761 4.340 -0.007 0.000 0.322 541 R C -0.832 175.453 176.300 -0.025 0.000 1.058 541 R CA -0.309 55.841 56.100 0.083 0.000 0.991 541 R CB -0.064 30.359 30.300 0.205 0.000 1.140 541 R HN 0.863 nan 8.270 nan 0.000 0.518 542 c N 4.244 122.834 118.600 -0.016 0.000 2.527 542 c HA 0.290 4.855 4.570 -0.007 0.000 0.396 542 c C 0.416 174.526 174.090 0.033 0.000 1.289 542 c CA -0.699 55.600 56.329 -0.050 0.000 2.047 542 c CB -0.085 42.454 42.510 0.047 0.000 2.568 542 c HN 0.701 nan 8.230 nan 0.000 0.573 543 H N 2.248 121.416 119.070 0.163 0.000 2.871 543 H HA 0.132 4.684 4.556 -0.007 0.000 0.355 543 H C -2.035 173.437 175.328 0.240 0.000 1.092 543 H CA -1.314 54.853 56.048 0.200 0.000 1.420 543 H CB -0.295 29.598 29.762 0.219 0.000 1.400 543 H HN 0.413 nan 8.280 nan 0.000 0.604 544 P HA -0.025 nan 4.420 nan 0.000 0.258 544 P C 0.984 178.358 177.300 0.123 0.000 1.172 544 P CA 1.501 64.740 63.100 0.232 0.000 0.762 544 P CB 0.245 32.047 31.700 0.169 0.000 0.764 545 G N 1.784 110.532 108.800 -0.088 0.000 2.428 545 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.199 545 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.199 545 G C -0.269 173.885 174.900 -1.244 0.000 1.005 545 G CA -0.583 44.100 45.100 -0.694 0.000 0.671 545 G HN 0.404 nan 8.290 nan 0.000 0.485 546 F N 1.261 120.962 119.950 -0.414 0.000 2.561 546 F HA 0.865 5.388 4.527 -0.007 0.000 0.321 546 F C 0.199 175.867 175.800 -0.220 0.000 1.065 546 F CA -0.884 56.938 58.000 -0.297 0.000 0.934 546 F CB 1.910 40.820 39.000 -0.151 0.000 1.215 546 F HN -0.086 nan 8.300 nan 0.000 0.471 547 E N 0.309 120.531 120.200 0.037 0.000 2.449 547 E HA 0.663 5.009 4.350 -0.007 0.000 0.278 547 E C -0.483 176.145 176.600 0.046 0.000 0.992 547 E CA -0.801 55.624 56.400 0.042 0.000 0.807 547 E CB 2.161 31.887 29.700 0.044 0.000 1.350 547 E HN 0.854 nan 8.360 nan 0.000 0.462 548 G N 0.310 109.124 108.800 0.023 0.000 2.612 548 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.686 548 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.686 548 G C 0.576 175.484 174.900 0.013 0.000 1.274 548 G CA 0.119 45.230 45.100 0.019 0.000 0.849 548 G HN 0.660 nan 8.290 nan 0.000 0.595 549 S N -0.946 114.762 115.700 0.013 0.000 2.399 549 S HA 0.261 4.727 4.470 -0.007 0.000 0.231 549 S C 1.881 176.484 174.600 0.004 0.000 1.022 549 S CA 1.928 60.135 58.200 0.012 0.000 0.983 549 S CB 0.107 63.317 63.200 0.017 0.000 0.803 549 S HN 2.338 nan 8.310 nan 0.000 0.480 550 A N -0.738 122.075 122.820 -0.010 0.000 2.631 550 A HA 0.569 4.885 4.320 -0.007 0.000 0.294 550 A C 0.802 178.332 177.584 -0.090 0.000 1.156 550 A CA -0.030 51.993 52.037 -0.023 0.000 0.963 550 A CB -1.040 17.976 19.000 0.026 0.000 1.202 550 A HN 0.910 nan 8.150 nan 0.000 0.523 551 c N -0.295 118.248 118.600 -0.094 0.000 4.235 551 c HA -0.196 4.370 4.570 -0.007 0.000 0.301 551 c C 1.518 175.425 174.090 -0.305 0.000 1.409 551 c CA 1.255 57.508 56.329 -0.126 0.000 2.024 551 c CB -3.176 39.240 42.510 -0.157 0.000 1.286 551 c HN 0.797 nan 8.230 nan 0.000 0.746 552 Q N -1.134 118.400 119.800 -0.443 0.000 2.389 552 Q HA 0.094 4.430 4.340 -0.007 0.000 0.204 552 Q C 0.796 176.280 176.000 -0.860 0.000 0.944 552 Q CA 1.243 56.384 55.803 -1.105 0.000 0.908 552 Q CB 0.190 28.298 28.738 -1.050 0.000 1.002 552 Q HN 0.926 nan 8.270 nan 0.000 0.493 553 H N -0.924 117.934 119.070 -0.353 0.000 2.797 553 H HA 0.385 4.937 4.556 -0.007 0.000 0.362 553 H C -0.548 174.556 175.328 -0.372 0.000 1.183 553 H CA -0.864 55.005 56.048 -0.298 0.000 1.197 553 H CB 1.008 30.693 29.762 -0.130 0.000 1.835 553 H HN 0.035 nan 8.280 nan 0.000 0.567 554 H N -0.012 119.045 119.070 -0.023 0.000 2.525 554 H HA 0.179 4.731 4.556 -0.007 0.000 0.340 554 H C -0.064 174.959 175.328 -0.508 0.000 1.168 554 H CA -0.632 55.193 56.048 -0.373 0.000 1.247 554 H CB 0.807 30.337 29.762 -0.387 0.000 1.568 554 H HN 0.566 nan 8.280 nan 0.000 0.536 555 H N 2.419 121.304 119.070 -0.309 0.000 3.107 555 H HA 0.053 4.604 4.556 -0.007 0.000 0.301 555 H C 0.432 175.509 175.328 -0.419 0.000 0.981 555 H CA 0.905 56.793 56.048 -0.266 0.000 1.443 555 H CB -0.066 29.594 29.762 -0.171 0.000 1.479 555 H HN 0.511 nan 8.280 nan 0.000 0.564 556 H N 0.000 119.157 119.070 0.146 0.000 2.539 556 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 556 H CA 0.000 56.096 56.048 0.079 0.000 1.023 556 H CB 0.000 29.805 29.762 0.072 0.000 1.292 556 H HN 0.000 nan 8.280 nan 0.000 0.496