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 3h3y_1_H DATA FIRST_RESID 342 DATA SEQUENCE ATDYDTFVSE RFGSIIQAVQ TFTDSTKPGY AFIAAKPKSG LYLTTVQRED DATA SEQUENCE IKNYLKDYNL APITPSIISP NYLFIKTNLK VTYALNKLQE SEQWLEGQII DATA SEQUENCE DKIDRYYTED VEIFNSSFAK SKMLTYVDDA DHSVIGSSAT IQMVREVQNF DATA SEQUENCE YKTPEAGIKY NNQIKDRSME SNTFSFNSGR KVVNPDTGLE EDVLYDVRIV DATA SEQUENCE STDRDSKGIG KVIIGPFASG DVTENENIQP YTGNDFNKLA NSDGRDKYYV DATA SEQUENCE IGEINYPADV IYWNIAKINL TSEKFEVQTI ELYSDPTDDV IFTRDGSLIV DATA SEQUENCE FENDLRPQYL TIDLEPISQL EHHH 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 342 A HA 0.000 nan 4.320 nan 0.000 0.244 342 A C 0.000 177.606 177.584 0.037 0.000 1.274 342 A CA 0.000 52.050 52.037 0.022 0.000 0.836 342 A CB 0.000 19.006 19.000 0.009 0.000 0.831 343 T N -0.003 114.567 114.554 0.026 0.000 3.025 343 T HA -0.144 4.206 4.350 0.000 0.000 0.270 343 T C 1.359 176.092 174.700 0.054 0.000 1.126 343 T CA 2.044 64.156 62.100 0.021 0.000 1.105 343 T CB -0.564 68.300 68.868 -0.006 0.000 0.884 343 T HN 0.619 nan 8.240 nan 0.000 0.522 344 D N 0.542 120.997 120.400 0.090 0.000 2.123 344 D HA -0.237 4.403 4.640 0.000 0.000 0.196 344 D C 1.639 178.095 176.300 0.260 0.000 0.992 344 D CA 1.321 55.408 54.000 0.145 0.000 0.833 344 D CB -0.408 40.467 40.800 0.125 0.000 0.954 344 D HN 0.579 nan 8.370 nan 0.000 0.455 345 Y N 0.617 120.977 120.300 0.100 0.000 2.483 345 Y HA 0.161 4.711 4.550 0.000 0.000 0.258 345 Y C 1.401 177.371 175.900 0.117 0.000 1.083 345 Y CA 0.341 58.513 58.100 0.120 0.000 1.283 345 Y CB 0.251 38.703 38.460 -0.013 0.000 1.178 345 Y HN -0.185 nan 8.280 nan 0.000 0.515 346 D N -0.258 120.321 120.400 0.297 0.000 2.117 346 D HA -0.181 4.459 4.640 0.000 0.000 0.197 346 D C 2.207 178.542 176.300 0.058 0.000 0.987 346 D CA 2.151 56.258 54.000 0.179 0.000 0.829 346 D CB -0.942 39.894 40.800 0.059 0.000 0.961 346 D HN 0.515 nan 8.370 nan 0.000 0.460 347 T N -1.001 113.539 114.554 -0.024 0.000 2.708 347 T HA -0.187 4.163 4.350 0.000 0.000 0.266 347 T C 2.018 176.591 174.700 -0.212 0.000 1.037 347 T CA 0.772 62.779 62.100 -0.154 0.000 1.146 347 T CB -0.893 67.784 68.868 -0.320 0.000 0.865 347 T HN -0.011 nan 8.240 nan 0.000 0.435 348 F N 1.731 121.556 119.950 -0.209 0.000 1.993 348 F HA -0.096 4.431 4.527 0.000 0.000 0.297 348 F C 2.906 178.596 175.800 -0.183 0.000 1.177 348 F CA 1.352 59.196 58.000 -0.261 0.000 1.182 348 F CB -1.352 37.362 39.000 -0.476 0.000 0.958 348 F HN -0.079 nan 8.300 nan 0.000 0.496 349 V N -0.561 119.345 119.914 -0.014 0.000 2.313 349 V HA -0.429 3.691 4.120 0.000 0.000 0.261 349 V C 2.397 178.574 176.094 0.138 0.000 1.096 349 V CA 2.298 64.651 62.300 0.089 0.000 1.090 349 V CB -1.151 30.751 31.823 0.131 0.000 0.683 349 V HN 0.473 nan 8.190 nan 0.000 0.452 350 S N -1.838 113.899 115.700 0.062 0.000 2.595 350 S HA -0.136 4.334 4.470 0.000 0.000 0.235 350 S C 1.690 176.309 174.600 0.032 0.000 0.974 350 S CA 1.371 59.605 58.200 0.056 0.000 0.942 350 S CB -0.213 62.997 63.200 0.016 0.000 0.766 350 S HN 0.780 nan 8.310 nan 0.000 0.536 351 E N 0.218 120.423 120.200 0.009 0.000 2.110 351 E HA 0.137 4.487 4.350 0.000 0.000 0.193 351 E C 1.969 178.542 176.600 -0.045 0.000 0.950 351 E CA 0.111 56.494 56.400 -0.029 0.000 0.840 351 E CB -0.058 29.606 29.700 -0.060 0.000 0.809 351 E HN 0.321 nan 8.360 nan 0.000 0.465 352 R N -0.135 120.328 120.500 -0.060 0.000 2.339 352 R HA 0.018 4.358 4.340 0.000 0.000 0.199 352 R C 0.374 176.310 176.300 -0.606 0.000 1.018 352 R CA 0.719 56.629 56.100 -0.317 0.000 1.036 352 R CB 0.171 30.200 30.300 -0.452 0.000 0.899 352 R HN 0.179 nan 8.270 nan 0.000 0.473 353 F N -2.718 117.178 119.950 -0.089 0.000 3.022 353 F HA 0.229 4.756 4.527 0.000 0.000 0.351 353 F C 1.749 177.545 175.800 -0.007 0.000 1.170 353 F CA -0.424 57.552 58.000 -0.040 0.000 1.066 353 F CB 0.472 39.456 39.000 -0.028 0.000 1.297 353 F HN -0.063 nan 8.300 nan 0.000 0.519 354 G N 0.428 109.293 108.800 0.108 0.000 2.516 354 G HA2 -0.283 3.677 3.960 0.000 0.000 0.221 354 G HA3 -0.283 3.677 3.960 0.000 0.000 0.221 354 G C 1.641 176.583 174.900 0.070 0.000 1.107 354 G CA 1.497 46.643 45.100 0.077 0.000 0.747 354 G HN 0.429 nan 8.290 nan 0.000 0.567 355 S N 0.024 115.762 115.700 0.063 0.000 2.461 355 S HA 0.092 4.562 4.470 0.000 0.000 0.228 355 S C 2.035 176.684 174.600 0.081 0.000 1.005 355 S CA 0.906 59.139 58.200 0.055 0.000 0.942 355 S CB -0.172 63.046 63.200 0.029 0.000 0.776 355 S HN 0.611 nan 8.310 nan 0.000 0.514 356 I N 0.375 121.020 120.570 0.125 0.000 3.744 356 I HA 0.416 4.586 4.170 0.000 0.000 0.240 356 I C 1.130 177.319 176.117 0.120 0.000 1.096 356 I CA -0.755 60.622 61.300 0.127 0.000 1.558 356 I CB -0.708 37.389 38.000 0.161 0.000 1.531 356 I HN 0.180 nan 8.210 nan 0.000 0.459 357 I N 2.626 123.282 120.570 0.143 0.000 2.741 357 I HA -0.071 4.099 4.170 0.000 0.000 0.288 357 I C 0.757 176.943 176.117 0.116 0.000 1.192 357 I CA 0.172 61.547 61.300 0.125 0.000 1.426 357 I CB 0.981 39.050 38.000 0.115 0.000 1.367 357 I HN 0.636 nan 8.210 nan 0.000 0.563 358 Q N 5.461 125.330 119.800 0.116 0.000 2.281 358 Q HA 0.540 4.880 4.340 0.000 0.000 0.215 358 Q C -0.062 176.023 176.000 0.140 0.000 0.867 358 Q CA -0.021 55.846 55.803 0.107 0.000 0.940 358 Q CB 0.680 29.468 28.738 0.083 0.000 1.111 358 Q HN 0.840 nan 8.270 nan 0.000 0.513 359 A N 0.705 123.645 122.820 0.200 0.000 2.480 359 A HA 0.589 4.909 4.320 0.000 0.000 0.289 359 A C -1.245 176.571 177.584 0.387 0.000 1.044 359 A CA -0.623 51.626 52.037 0.353 0.000 0.761 359 A CB 1.694 20.924 19.000 0.382 0.000 1.289 359 A HN 0.272 nan 8.150 nan 0.000 0.401 360 V N 0.637 120.665 119.914 0.191 0.000 2.623 360 V HA 0.863 4.983 4.120 0.000 0.000 0.304 360 V C -0.594 175.322 176.094 -0.297 0.000 1.054 360 V CA -0.552 61.724 62.300 -0.041 0.000 0.882 360 V CB 1.174 33.013 31.823 0.026 0.000 1.002 360 V HN 1.180 nan 8.190 nan 0.000 0.424 361 Q N 2.341 121.806 119.800 -0.558 0.000 2.391 361 Q HA 0.673 5.013 4.340 0.000 0.000 0.279 361 Q C -1.320 174.555 176.000 -0.208 0.000 1.028 361 Q CA -0.478 55.038 55.803 -0.479 0.000 0.836 361 Q CB 2.804 31.023 28.738 -0.866 0.000 1.414 361 Q HN 0.768 nan 8.270 nan 0.000 0.397 362 T N 2.620 117.140 114.554 -0.056 0.000 2.944 362 T HA 0.824 5.174 4.350 0.000 0.000 0.284 362 T C -0.715 174.091 174.700 0.177 0.000 1.010 362 T CA -0.328 61.772 62.100 0.000 0.000 1.025 362 T CB 0.532 69.377 68.868 -0.038 0.000 1.079 362 T HN 0.549 nan 8.240 nan 0.000 0.516 363 F N -1.846 118.121 119.950 0.028 0.000 2.799 363 F HA 0.644 5.171 4.527 0.000 0.000 0.316 363 F C -0.580 175.321 175.800 0.167 0.000 1.155 363 F CA -1.263 56.774 58.000 0.063 0.000 0.916 363 F CB 0.837 39.859 39.000 0.036 0.000 1.294 363 F HN 0.697 nan 8.300 nan 0.000 0.447 364 T N -0.959 113.764 114.554 0.283 0.000 2.948 364 T HA 0.494 4.844 4.350 0.000 0.000 0.285 364 T C -1.514 173.438 174.700 0.420 0.000 1.019 364 T CA -0.485 61.764 62.100 0.249 0.000 1.013 364 T CB 1.709 70.665 68.868 0.147 0.000 1.117 364 T HN 0.813 nan 8.240 nan 0.000 0.533 365 D N 1.375 122.008 120.400 0.389 0.000 2.381 365 D HA 0.329 4.969 4.640 0.000 0.000 0.235 365 D C -0.331 176.081 176.300 0.186 0.000 1.068 365 D CA -0.377 53.794 54.000 0.285 0.000 0.832 365 D CB 1.431 42.373 40.800 0.237 0.000 1.101 365 D HN 0.625 nan 8.370 nan 0.000 0.515 366 S N 2.506 118.283 115.700 0.128 0.000 2.457 366 S HA 0.312 4.782 4.470 0.000 0.000 0.294 366 S C 1.111 175.760 174.600 0.082 0.000 1.201 366 S CA 0.095 58.348 58.200 0.089 0.000 1.112 366 S CB 1.098 64.334 63.200 0.059 0.000 1.018 366 S HN 0.750 nan 8.310 nan 0.000 0.511 367 T N 1.813 116.422 114.554 0.092 0.000 5.870 367 T HA -0.139 4.211 4.350 0.000 0.000 0.273 367 T C -0.530 174.245 174.700 0.124 0.000 2.196 367 T CA -0.155 61.995 62.100 0.083 0.000 3.763 367 T CB -1.473 67.438 68.868 0.071 0.000 0.566 367 T HN 0.526 nan 8.240 nan 0.000 0.311 368 K N 3.597 124.110 120.400 0.188 0.000 2.518 368 K HA 0.364 4.685 4.320 0.000 0.000 0.244 368 K C -2.726 174.084 176.600 0.350 0.000 1.232 368 K CA -1.825 54.645 56.287 0.305 0.000 1.189 368 K CB 0.986 33.703 32.500 0.363 0.000 1.737 368 K HN 0.458 nan 8.250 nan 0.000 0.333 369 P HA -0.022 nan 4.420 nan 0.000 0.265 369 P C 0.799 178.061 177.300 -0.063 0.000 1.193 369 P CA 0.721 63.862 63.100 0.069 0.000 0.765 369 P CB 1.194 32.913 31.700 0.033 0.000 0.823 370 G N 1.672 110.375 108.800 -0.162 0.000 2.279 370 G HA2 -0.224 3.736 3.960 0.000 0.000 0.223 370 G HA3 -0.224 3.736 3.960 0.000 0.000 0.223 370 G C -0.480 174.107 174.900 -0.522 0.000 1.015 370 G CA -0.398 44.468 45.100 -0.390 0.000 0.621 370 G HN 0.503 nan 8.290 nan 0.000 0.506 371 Y N 1.568 121.745 120.300 -0.206 0.000 2.320 371 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 371 Y C 0.576 176.064 175.900 -0.688 0.000 1.055 371 Y CA -0.144 57.665 58.100 -0.485 0.000 1.143 371 Y CB 1.912 40.042 38.460 -0.549 0.000 1.193 371 Y HN 0.505 nan 8.280 nan 0.000 0.477 372 A N 4.571 127.007 122.820 -0.640 0.000 2.318 372 A HA 0.804 5.124 4.320 0.000 0.000 0.317 372 A C -1.467 175.658 177.584 -0.765 0.000 1.159 372 A CA -0.570 51.122 52.037 -0.576 0.000 0.799 372 A CB 0.144 18.947 19.000 -0.329 0.000 1.194 372 A HN 0.592 nan 8.150 nan 0.000 0.479 373 F N 2.862 122.521 119.950 -0.485 0.000 2.492 373 F HA 0.631 5.158 4.527 0.000 0.000 0.327 373 F C 0.417 175.930 175.800 -0.477 0.000 1.079 373 F CA -1.211 56.491 58.000 -0.497 0.000 0.967 373 F CB 1.726 40.340 39.000 -0.644 0.000 1.169 373 F HN 0.475 nan 8.300 nan 0.000 0.472 374 I N 0.885 121.393 120.570 -0.102 0.000 2.382 374 I HA 0.764 4.934 4.170 0.000 0.000 0.285 374 I C -0.604 175.528 176.117 0.024 0.000 1.007 374 I CA -0.969 60.290 61.300 -0.069 0.000 1.142 374 I CB 0.948 38.891 38.000 -0.096 0.000 1.289 374 I HN 0.636 nan 8.210 nan 0.000 0.453 375 A N 5.302 128.174 122.820 0.087 0.000 2.409 375 A HA 0.787 5.107 4.320 0.000 0.000 0.262 375 A C 0.179 177.840 177.584 0.127 0.000 1.113 375 A CA -0.187 51.942 52.037 0.154 0.000 0.790 375 A CB 0.452 19.623 19.000 0.285 0.000 1.046 375 A HN 1.194 nan 8.150 nan 0.000 0.496 376 A N 2.709 125.625 122.820 0.160 0.000 2.398 376 A HA 0.653 4.973 4.320 0.000 0.000 0.301 376 A C -0.372 177.333 177.584 0.202 0.000 1.041 376 A CA -0.682 51.460 52.037 0.176 0.000 0.711 376 A CB 1.051 20.107 19.000 0.094 0.000 1.240 376 A HN 0.846 nan 8.150 nan 0.000 0.420 377 K N 3.458 123.995 120.400 0.229 0.000 2.240 377 K HA 0.516 4.836 4.320 0.000 0.000 0.271 377 K C -2.769 173.923 176.600 0.152 0.000 1.018 377 K CA -2.036 54.377 56.287 0.210 0.000 0.874 377 K CB 1.058 33.687 32.500 0.215 0.000 1.098 377 K HN 0.320 nan 8.250 nan 0.000 0.458 378 P HA -0.115 nan 4.420 nan 0.000 0.263 378 P C -0.375 176.969 177.300 0.073 0.000 1.175 378 P CA 0.264 63.420 63.100 0.094 0.000 0.761 378 P CB 0.584 32.327 31.700 0.071 0.000 0.794 379 K N 1.151 121.594 120.400 0.072 0.000 2.148 379 K HA -0.056 4.264 4.320 0.000 0.000 0.204 379 K C 0.548 177.168 176.600 0.033 0.000 1.050 379 K CA 1.308 57.629 56.287 0.056 0.000 0.942 379 K CB -0.497 32.037 32.500 0.058 0.000 0.724 379 K HN 0.284 nan 8.250 nan 0.000 0.446 380 S N 0.539 116.260 115.700 0.034 0.000 3.812 380 S HA 0.555 5.025 4.470 0.000 0.000 0.195 380 S C 0.589 175.184 174.600 -0.007 0.000 1.460 380 S CA -0.534 57.676 58.200 0.017 0.000 1.052 380 S CB 0.006 63.225 63.200 0.032 0.000 1.385 380 S HN 0.746 nan 8.310 nan 0.000 0.490 381 G N 1.291 110.068 108.800 -0.038 0.000 2.501 381 G HA2 -0.179 3.781 3.960 0.000 0.000 0.213 381 G HA3 -0.179 3.781 3.960 0.000 0.000 0.213 381 G C -0.035 174.777 174.900 -0.146 0.000 1.158 381 G CA -0.145 44.897 45.100 -0.097 0.000 1.079 381 G HN 0.468 nan 8.290 nan 0.000 0.586 382 L N -1.181 119.894 121.223 -0.248 0.000 2.541 382 L HA 0.443 4.783 4.340 0.000 0.000 0.187 382 L C 0.172 176.805 176.870 -0.395 0.000 1.098 382 L CA 0.219 54.744 54.840 -0.525 0.000 0.846 382 L CB 0.374 41.840 42.059 -0.988 0.000 1.151 382 L HN 0.463 nan 8.230 nan 0.000 0.492 383 Y N 0.313 120.674 120.300 0.101 0.000 2.328 383 Y HA 0.427 4.977 4.550 0.000 0.000 0.336 383 Y C -0.163 175.794 175.900 0.093 0.000 0.960 383 Y CA -1.142 57.034 58.100 0.126 0.000 1.134 383 Y CB 0.767 39.291 38.460 0.107 0.000 1.166 383 Y HN -0.101 nan 8.280 nan 0.000 0.464 384 L N 2.542 123.904 121.223 0.232 0.000 2.506 384 L HA 0.077 4.417 4.340 0.000 0.000 0.281 384 L C 0.938 177.895 176.870 0.146 0.000 1.228 384 L CA 0.303 55.237 54.840 0.156 0.000 0.850 384 L CB 0.664 42.795 42.059 0.120 0.000 1.110 384 L HN 0.692 nan 8.230 nan 0.000 0.496 385 T N 0.336 114.959 114.554 0.115 0.000 2.897 385 T HA 0.006 4.356 4.350 0.000 0.000 0.294 385 T C 1.211 175.957 174.700 0.076 0.000 1.004 385 T CA -0.078 62.079 62.100 0.095 0.000 1.106 385 T CB 1.303 70.221 68.868 0.083 0.000 0.949 385 T HN 0.820 nan 8.240 nan 0.000 0.520 386 T N 3.210 117.799 114.554 0.060 0.000 2.918 386 T HA -0.115 4.235 4.350 0.000 0.000 0.271 386 T C 1.760 176.488 174.700 0.047 0.000 1.104 386 T CA 1.849 63.976 62.100 0.045 0.000 1.114 386 T CB -0.409 68.478 68.868 0.030 0.000 0.855 386 T HN 0.465 nan 8.240 nan 0.000 0.518 387 V N 0.165 120.112 119.914 0.056 0.000 2.379 387 V HA 0.019 4.139 4.120 0.000 0.000 0.243 387 V C 2.439 178.585 176.094 0.087 0.000 1.035 387 V CA 1.868 64.206 62.300 0.063 0.000 1.035 387 V CB -0.567 31.292 31.823 0.060 0.000 0.673 387 V HN 0.526 nan 8.190 nan 0.000 0.457 388 Q N -0.391 119.468 119.800 0.098 0.000 2.248 388 Q HA -0.227 4.113 4.340 0.000 0.000 0.208 388 Q C 2.335 178.387 176.000 0.087 0.000 0.984 388 Q CA 2.030 57.907 55.803 0.124 0.000 0.875 388 Q CB -0.113 28.697 28.738 0.119 0.000 0.910 388 Q HN 0.614 nan 8.270 nan 0.000 0.433 389 R N -0.166 120.371 120.500 0.062 0.000 2.140 389 R HA -0.024 4.316 4.340 0.000 0.000 0.213 389 R C 1.798 178.118 176.300 0.033 0.000 1.059 389 R CA 0.729 56.849 56.100 0.032 0.000 1.000 389 R CB 0.146 30.468 30.300 0.037 0.000 0.910 389 R HN 0.289 nan 8.270 nan 0.000 0.455 390 E N 0.551 120.778 120.200 0.046 0.000 2.158 390 E HA -0.114 4.236 4.350 0.000 0.000 0.191 390 E C 1.069 177.699 176.600 0.051 0.000 0.982 390 E CA 0.759 57.182 56.400 0.038 0.000 0.823 390 E CB 0.144 29.861 29.700 0.029 0.000 0.766 390 E HN 0.282 nan 8.360 nan 0.000 0.468 391 D N 1.137 121.597 120.400 0.099 0.000 2.084 391 D HA -0.158 4.482 4.640 0.000 0.000 0.194 391 D C 1.988 178.453 176.300 0.275 0.000 0.990 391 D CA 0.729 54.828 54.000 0.165 0.000 0.826 391 D CB -0.288 40.694 40.800 0.304 0.000 0.971 391 D HN 0.115 nan 8.370 nan 0.000 0.453 392 I N 1.112 121.813 120.570 0.218 0.000 2.286 392 I HA -0.211 3.959 4.170 0.000 0.000 0.248 392 I C 1.954 178.176 176.117 0.174 0.000 1.115 392 I CA 1.451 62.787 61.300 0.059 0.000 1.392 392 I CB -0.169 37.540 38.000 -0.486 0.000 1.065 392 I HN -0.144 nan 8.210 nan 0.000 0.418 393 K N 0.382 120.831 120.400 0.082 0.000 2.148 393 K HA -0.113 4.207 4.320 0.000 0.000 0.204 393 K C 1.250 177.899 176.600 0.081 0.000 1.050 393 K CA 1.587 57.911 56.287 0.061 0.000 0.942 393 K CB -0.246 32.265 32.500 0.018 0.000 0.724 393 K HN 0.488 nan 8.250 nan 0.000 0.446 394 N N -0.179 118.545 118.700 0.041 0.000 2.416 394 N HA -0.021 4.719 4.740 0.000 0.000 0.215 394 N C -0.243 175.169 175.510 -0.162 0.000 1.208 394 N CA -0.084 52.933 53.050 -0.056 0.000 0.834 394 N CB 0.275 38.696 38.487 -0.111 0.000 1.072 394 N HN 0.205 nan 8.380 nan 0.000 0.472 395 Y N -0.477 119.913 120.300 0.150 0.000 2.444 395 Y HA 0.235 4.785 4.550 0.000 0.000 0.249 395 Y C 1.578 177.584 175.900 0.178 0.000 1.134 395 Y CA -0.154 58.054 58.100 0.180 0.000 1.261 395 Y CB 0.327 38.944 38.460 0.261 0.000 1.143 395 Y HN 0.106 nan 8.280 nan 0.000 0.523 396 L N -0.140 121.238 121.223 0.259 0.000 2.141 396 L HA -0.200 4.141 4.340 0.000 0.000 0.209 396 L C 2.043 179.006 176.870 0.156 0.000 1.094 396 L CA 1.501 56.466 54.840 0.208 0.000 0.763 396 L CB -0.300 41.820 42.059 0.103 0.000 0.908 396 L HN 0.155 nan 8.230 nan 0.000 0.437 397 K N -0.327 120.130 120.400 0.096 0.000 2.103 397 K HA -0.165 4.155 4.320 0.000 0.000 0.204 397 K C 1.665 178.307 176.600 0.070 0.000 1.052 397 K CA 1.212 57.531 56.287 0.052 0.000 0.945 397 K CB -0.135 32.373 32.500 0.013 0.000 0.722 397 K HN 0.130 nan 8.250 nan 0.000 0.443 398 D N 0.461 120.931 120.400 0.118 0.000 2.108 398 D HA -0.204 4.436 4.640 0.000 0.000 0.190 398 D C 0.025 176.414 176.300 0.148 0.000 0.995 398 D CA 1.141 55.226 54.000 0.142 0.000 0.834 398 D CB -0.156 40.773 40.800 0.216 0.000 0.967 398 D HN 0.059 nan 8.370 nan 0.000 0.446 399 Y N 1.816 122.155 120.300 0.064 0.000 2.624 399 Y HA 0.103 4.653 4.550 0.000 0.000 0.354 399 Y C -0.289 175.623 175.900 0.020 0.000 1.051 399 Y CA -1.174 56.937 58.100 0.019 0.000 1.377 399 Y CB -0.465 37.992 38.460 -0.006 0.000 1.168 399 Y HN 0.007 nan 8.280 nan 0.000 0.525 400 N N 5.628 124.189 118.700 -0.232 0.000 2.414 400 N HA 0.160 4.900 4.740 0.000 0.000 0.268 400 N C -1.507 173.928 175.510 -0.125 0.000 1.286 400 N CA 0.044 53.003 53.050 -0.152 0.000 0.896 400 N CB 0.741 39.123 38.487 -0.175 0.000 1.093 400 N HN 0.540 nan 8.380 nan 0.000 0.480 401 L N 0.878 122.083 121.223 -0.029 0.000 2.493 401 L HA 0.610 4.950 4.340 0.000 0.000 0.265 401 L C 0.313 177.170 176.870 -0.021 0.000 0.954 401 L CA -0.504 54.327 54.840 -0.016 0.000 0.844 401 L CB 1.806 43.887 42.059 0.036 0.000 1.302 401 L HN 0.619 nan 8.230 nan 0.000 0.405 402 A N 4.069 126.869 122.820 -0.033 0.000 1.924 402 A HA 0.424 4.745 4.320 0.000 0.000 0.211 402 A C -1.532 176.029 177.584 -0.038 0.000 1.198 402 A CA 0.336 52.353 52.037 -0.033 0.000 0.657 402 A CB -1.401 17.578 19.000 -0.036 0.000 0.852 402 A HN 0.651 nan 8.150 nan 0.000 0.454 403 P HA 0.061 nan 4.420 nan 0.000 0.266 403 P C 0.201 177.463 177.300 -0.065 0.000 1.193 403 P CA -0.167 62.896 63.100 -0.061 0.000 0.770 403 P CB 0.131 31.789 31.700 -0.070 0.000 0.836 404 I N -0.254 120.272 120.570 -0.074 0.000 2.906 404 I HA 0.046 4.216 4.170 0.000 0.000 0.301 404 I C 0.006 176.064 176.117 -0.098 0.000 1.221 404 I CA 0.629 61.886 61.300 -0.072 0.000 1.435 404 I CB -1.174 36.789 38.000 -0.062 0.000 1.345 404 I HN 0.386 nan 8.210 nan 0.000 0.558 405 T N 4.649 119.149 114.554 -0.090 0.000 2.881 405 T HA 0.658 5.008 4.350 0.000 0.000 0.291 405 T C -2.660 171.946 174.700 -0.157 0.000 0.990 405 T CA -1.459 60.571 62.100 -0.116 0.000 0.976 405 T CB 1.680 70.507 68.868 -0.068 0.000 0.970 405 T HN 0.765 nan 8.240 nan 0.000 0.438 406 P HA -0.163 nan 4.420 nan 0.000 0.257 406 P C -0.509 176.654 177.300 -0.229 0.000 1.084 406 P CA 0.330 63.249 63.100 -0.301 0.000 0.751 406 P CB -0.246 31.201 31.700 -0.421 0.000 0.645 407 S N 1.859 117.418 115.700 -0.235 0.000 2.442 407 S HA 0.590 5.060 4.470 0.000 0.000 0.297 407 S C 0.633 175.186 174.600 -0.077 0.000 1.131 407 S CA -0.878 57.251 58.200 -0.118 0.000 1.092 407 S CB 0.580 63.726 63.200 -0.090 0.000 0.998 407 S HN 0.575 nan 8.310 nan 0.000 0.478 408 I N 1.146 121.688 120.570 -0.048 0.000 2.612 408 I HA 0.820 4.990 4.170 0.000 0.000 0.295 408 I C -0.424 175.710 176.117 0.029 0.000 1.011 408 I CA -0.583 60.704 61.300 -0.021 0.000 1.326 408 I CB 0.212 38.195 38.000 -0.028 0.000 1.427 408 I HN 0.650 nan 8.210 nan 0.000 0.537 409 I N 0.876 121.480 120.570 0.057 0.000 2.961 409 I HA 0.597 4.767 4.170 0.000 0.000 0.303 409 I C -0.791 175.391 176.117 0.108 0.000 1.505 409 I CA -0.792 60.557 61.300 0.082 0.000 0.964 409 I CB 1.290 39.346 38.000 0.093 0.000 1.348 409 I HN 0.525 nan 8.210 nan 0.000 0.508 410 S N 2.962 118.741 115.700 0.132 0.000 2.565 410 S HA 0.635 5.105 4.470 0.000 0.000 0.274 410 S C -2.468 172.185 174.600 0.088 0.000 1.309 410 S CA -0.698 57.609 58.200 0.178 0.000 1.043 410 S CB 0.318 63.723 63.200 0.341 0.000 0.939 410 S HN 0.618 nan 8.310 nan 0.000 0.504 411 P HA 0.091 nan 4.420 nan 0.000 0.267 411 P C -0.525 176.495 177.300 -0.466 0.000 1.200 411 P CA -0.274 62.672 63.100 -0.258 0.000 0.772 411 P CB 0.268 31.645 31.700 -0.539 0.000 0.855 412 N N 2.021 120.546 118.700 -0.292 0.000 2.448 412 N HA 0.065 4.805 4.740 0.000 0.000 0.250 412 N C -1.056 174.278 175.510 -0.295 0.000 1.136 412 N CA -0.030 52.885 53.050 -0.226 0.000 0.953 412 N CB -0.711 37.681 38.487 -0.158 0.000 1.251 412 N HN 0.256 nan 8.380 nan 0.000 0.502 413 Y N 2.463 122.702 120.300 -0.102 0.000 2.359 413 Y HA 0.194 4.744 4.550 0.000 0.000 0.330 413 Y C 0.620 176.316 175.900 -0.339 0.000 1.143 413 Y CA -0.374 57.534 58.100 -0.320 0.000 1.318 413 Y CB 0.869 39.005 38.460 -0.540 0.000 1.234 413 Y HN 0.233 nan 8.280 nan 0.000 0.522 414 L N 4.996 126.092 121.223 -0.212 0.000 2.313 414 L HA 0.489 4.829 4.340 0.000 0.000 0.283 414 L C -1.465 175.247 176.870 -0.263 0.000 1.013 414 L CA -0.610 54.159 54.840 -0.118 0.000 0.816 414 L CB 0.810 42.853 42.059 -0.027 0.000 1.236 414 L HN 0.570 nan 8.230 nan 0.000 0.419 415 F N 4.287 124.237 119.950 -0.001 0.000 2.492 415 F HA 0.499 5.026 4.527 0.000 0.000 0.327 415 F C 0.266 175.962 175.800 -0.174 0.000 1.079 415 F CA -0.760 57.191 58.000 -0.081 0.000 0.967 415 F CB 1.848 40.738 39.000 -0.183 0.000 1.169 415 F HN 0.131 nan 8.300 nan 0.000 0.472 416 I N 2.909 123.500 120.570 0.035 0.000 2.355 416 I HA 0.228 4.398 4.170 0.000 0.000 0.288 416 I C -0.145 175.954 176.117 -0.031 0.000 0.999 416 I CA -0.840 60.398 61.300 -0.102 0.000 1.163 416 I CB 1.194 38.996 38.000 -0.329 0.000 1.316 416 I HN 0.422 nan 8.210 nan 0.000 0.454 417 K N 5.340 125.705 120.400 -0.058 0.000 2.273 417 K HA 0.300 4.620 4.320 0.000 0.000 0.287 417 K C -0.405 176.232 176.600 0.062 0.000 1.089 417 K CA -0.079 56.218 56.287 0.017 0.000 0.909 417 K CB 0.704 33.209 32.500 0.008 0.000 1.123 417 K HN 0.540 nan 8.250 nan 0.000 0.473 418 T N 3.206 117.832 114.554 0.119 0.000 2.837 418 T HA 0.231 4.581 4.350 0.000 0.000 0.285 418 T C -0.102 174.660 174.700 0.103 0.000 0.984 418 T CA -0.564 61.606 62.100 0.116 0.000 1.049 418 T CB 0.692 69.657 68.868 0.161 0.000 0.947 418 T HN 0.360 nan 8.240 nan 0.000 0.472 419 N N 2.158 120.906 118.700 0.080 0.000 2.696 419 N HA 0.446 5.186 4.740 0.000 0.000 0.246 419 N C -1.233 174.314 175.510 0.061 0.000 1.057 419 N CA -0.484 52.602 53.050 0.060 0.000 0.867 419 N CB 0.489 39.000 38.487 0.040 0.000 1.141 419 N HN 0.407 nan 8.380 nan 0.000 0.517 420 L N 1.875 123.138 121.223 0.065 0.000 2.379 420 L HA 0.577 4.917 4.340 0.000 0.000 0.269 420 L C -0.716 176.182 176.870 0.047 0.000 1.084 420 L CA -0.106 54.770 54.840 0.060 0.000 0.802 420 L CB 0.777 42.875 42.059 0.065 0.000 1.175 420 L HN 0.292 nan 8.230 nan 0.000 0.448 421 K N 3.463 123.892 120.400 0.048 0.000 2.601 421 K HA 0.600 4.920 4.320 0.000 0.000 0.249 421 K C -1.767 174.870 176.600 0.063 0.000 0.966 421 K CA -0.540 55.777 56.287 0.050 0.000 0.827 421 K CB 2.122 34.649 32.500 0.046 0.000 1.178 421 K HN 0.355 nan 8.250 nan 0.000 0.437 422 V N 1.956 121.916 119.914 0.076 0.000 2.487 422 V HA 0.413 4.533 4.120 0.000 0.000 0.298 422 V C -0.054 176.139 176.094 0.164 0.000 1.028 422 V CA -0.819 61.538 62.300 0.094 0.000 0.860 422 V CB 1.643 33.503 31.823 0.062 0.000 0.991 422 V HN 0.856 nan 8.190 nan 0.000 0.427 423 T N 3.527 118.180 114.554 0.167 0.000 2.795 423 T HA 0.743 5.093 4.350 0.000 0.000 0.282 423 T C -0.812 174.021 174.700 0.223 0.000 0.980 423 T CA -0.385 61.832 62.100 0.196 0.000 1.012 423 T CB 0.979 69.942 68.868 0.159 0.000 0.936 423 T HN 0.752 nan 8.240 nan 0.000 0.457 424 Y N 1.682 122.014 120.300 0.054 0.000 2.605 424 Y HA 0.832 5.382 4.550 0.000 0.000 0.343 424 Y C -0.581 175.350 175.900 0.052 0.000 1.036 424 Y CA -2.157 55.973 58.100 0.050 0.000 1.065 424 Y CB 0.952 39.446 38.460 0.057 0.000 1.288 424 Y HN 0.857 nan 8.280 nan 0.000 0.481 425 A N 3.278 126.114 122.820 0.026 0.000 2.309 425 A HA 0.401 4.721 4.320 0.000 0.000 0.290 425 A C 0.706 178.262 177.584 -0.047 0.000 1.206 425 A CA -0.636 51.367 52.037 -0.057 0.000 0.850 425 A CB -0.141 18.877 19.000 0.031 0.000 1.118 425 A HN 1.070 nan 8.150 nan 0.000 0.523 426 L N 2.420 123.550 121.223 -0.155 0.000 1.971 426 L HA -0.332 4.008 4.340 0.000 0.000 0.215 426 L C 2.381 179.281 176.870 0.051 0.000 1.072 426 L CA 2.561 57.371 54.840 -0.050 0.000 0.758 426 L CB -0.527 41.494 42.059 -0.063 0.000 0.889 426 L HN 0.961 nan 8.230 nan 0.000 0.433 427 N N -0.337 118.379 118.700 0.027 0.000 2.060 427 N HA -0.224 4.516 4.740 0.000 0.000 0.195 427 N C 1.129 176.677 175.510 0.063 0.000 1.028 427 N CA 1.165 54.238 53.050 0.038 0.000 0.861 427 N CB -0.187 38.315 38.487 0.024 0.000 1.029 427 N HN 0.206 nan 8.380 nan 0.000 0.428 428 K N 0.418 120.871 120.400 0.088 0.000 2.458 428 K HA 0.186 4.506 4.320 0.000 0.000 0.194 428 K C -0.103 176.585 176.600 0.146 0.000 1.024 428 K CA -0.016 56.334 56.287 0.105 0.000 1.108 428 K CB 0.215 32.780 32.500 0.108 0.000 0.846 428 K HN 0.299 nan 8.250 nan 0.000 0.518 429 L N 2.420 123.750 121.223 0.178 0.000 2.295 429 L HA 0.143 4.483 4.340 0.000 0.000 0.281 429 L C 0.692 177.634 176.870 0.120 0.000 1.018 429 L CA 0.012 54.978 54.840 0.209 0.000 0.841 429 L CB 1.409 43.685 42.059 0.362 0.000 1.218 429 L HN 0.014 nan 8.230 nan 0.000 0.424 430 Q N 2.475 122.299 119.800 0.040 0.000 2.033 430 Q HA -0.021 4.319 4.340 0.000 0.000 0.196 430 Q C 0.303 176.243 176.000 -0.101 0.000 0.970 430 Q CA 1.128 56.900 55.803 -0.051 0.000 0.828 430 Q CB 0.340 29.007 28.738 -0.119 0.000 0.895 430 Q HN 0.672 nan 8.270 nan 0.000 0.440 431 E N 0.708 120.779 120.200 -0.215 0.000 2.869 431 E HA 0.158 4.508 4.350 0.000 0.000 0.258 431 E C -0.271 176.338 176.600 0.016 0.000 1.354 431 E CA -0.202 56.054 56.400 -0.239 0.000 1.065 431 E CB 0.376 29.630 29.700 -0.743 0.000 1.215 431 E HN -0.015 nan 8.360 nan 0.000 0.659 432 S N -0.491 115.253 115.700 0.073 0.000 2.593 432 S HA -0.022 4.448 4.470 0.000 0.000 0.269 432 S C 0.948 175.645 174.600 0.163 0.000 1.334 432 S CA -0.113 58.159 58.200 0.120 0.000 1.015 432 S CB 0.440 63.707 63.200 0.111 0.000 0.912 432 S HN 0.458 nan 8.310 nan 0.000 0.541 433 E N 0.771 121.025 120.200 0.090 0.000 2.085 433 E HA -0.228 4.122 4.350 0.000 0.000 0.194 433 E C 1.973 178.594 176.600 0.035 0.000 0.994 433 E CA 1.484 57.895 56.400 0.019 0.000 0.801 433 E CB -0.126 29.592 29.700 0.029 0.000 0.743 433 E HN 0.708 nan 8.360 nan 0.000 0.453 434 Q N 0.093 119.936 119.800 0.071 0.000 2.181 434 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 434 Q C 1.619 177.676 176.000 0.094 0.000 0.980 434 Q CA 1.861 57.703 55.803 0.065 0.000 0.862 434 Q CB -0.442 28.338 28.738 0.071 0.000 0.905 434 Q HN 0.428 nan 8.270 nan 0.000 0.429 435 W N -0.182 121.099 121.300 -0.032 0.000 2.380 435 W HA -0.121 4.539 4.660 0.000 0.000 0.317 435 W C 1.711 178.205 176.519 -0.040 0.000 1.196 435 W CA 1.221 58.550 57.345 -0.027 0.000 1.307 435 W CB -0.601 28.846 29.460 -0.021 0.000 1.157 435 W HN 0.219 nan 8.180 nan 0.000 0.483 436 L N 1.323 122.539 121.223 -0.012 0.000 1.991 436 L HA -0.319 4.021 4.340 0.000 0.000 0.221 436 L C 2.198 178.863 176.870 -0.343 0.000 1.079 436 L CA 2.721 57.380 54.840 -0.302 0.000 0.778 436 L CB -1.275 40.680 42.059 -0.174 0.000 0.893 436 L HN 0.210 nan 8.230 nan 0.000 0.437 437 E N -0.699 119.382 120.200 -0.198 0.000 2.055 437 E HA -0.278 4.072 4.350 0.000 0.000 0.209 437 E C 1.924 178.416 176.600 -0.180 0.000 1.036 437 E CA 1.447 57.760 56.400 -0.145 0.000 0.849 437 E CB -0.550 29.105 29.700 -0.075 0.000 0.767 437 E HN 0.708 nan 8.360 nan 0.000 0.461 438 G N 0.845 109.522 108.800 -0.205 0.000 2.556 438 G HA2 -0.393 3.567 3.960 0.000 0.000 0.220 438 G HA3 -0.393 3.567 3.960 0.000 0.000 0.220 438 G C 1.540 176.264 174.900 -0.292 0.000 1.156 438 G CA 1.401 46.374 45.100 -0.211 0.000 0.766 438 G HN 0.170 nan 8.290 nan 0.000 0.583 439 Q N 0.383 119.859 119.800 -0.539 0.000 2.170 439 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 439 Q C 2.541 178.374 176.000 -0.278 0.000 0.976 439 Q CA 1.685 57.161 55.803 -0.545 0.000 0.858 439 Q CB -0.291 27.869 28.738 -0.965 0.000 0.907 439 Q HN 0.792 nan 8.270 nan 0.000 0.433 440 I N -3.179 117.259 120.570 -0.220 0.000 2.494 440 I HA 0.034 4.204 4.170 0.000 0.000 0.250 440 I C 2.100 178.186 176.117 -0.051 0.000 1.112 440 I CA 0.720 61.953 61.300 -0.112 0.000 1.438 440 I CB -0.469 37.474 38.000 -0.094 0.000 1.111 440 I HN 0.122 nan 8.210 nan 0.000 0.431 441 I N 2.026 122.576 120.570 -0.034 0.000 2.657 441 I HA -0.284 3.886 4.170 0.000 0.000 0.261 441 I C 1.636 177.806 176.117 0.089 0.000 1.212 441 I CA 1.602 62.938 61.300 0.061 0.000 1.453 441 I CB -0.303 37.752 38.000 0.093 0.000 1.092 441 I HN 0.266 nan 8.210 nan 0.000 0.452 442 D N 0.854 121.265 120.400 0.019 0.000 2.120 442 D HA -0.112 4.528 4.640 0.000 0.000 0.202 442 D C 2.101 178.436 176.300 0.059 0.000 0.972 442 D CA 0.770 54.796 54.000 0.043 0.000 0.837 442 D CB -0.091 40.708 40.800 -0.001 0.000 0.989 442 D HN 0.199 nan 8.370 nan 0.000 0.469 443 K N 0.854 121.280 120.400 0.044 0.000 2.063 443 K HA -0.082 4.238 4.320 0.000 0.000 0.208 443 K C 2.313 178.971 176.600 0.096 0.000 1.048 443 K CA 0.423 56.785 56.287 0.126 0.000 0.928 443 K CB -0.582 31.986 32.500 0.114 0.000 0.713 443 K HN 0.284 nan 8.250 nan 0.000 0.442 444 I N 0.891 121.442 120.570 -0.032 0.000 2.163 444 I HA -0.319 3.851 4.170 0.000 0.000 0.243 444 I C 2.176 178.196 176.117 -0.160 0.000 1.085 444 I CA 1.677 62.869 61.300 -0.181 0.000 1.347 444 I CB -0.345 37.332 38.000 -0.538 0.000 1.044 444 I HN 0.185 nan 8.210 nan 0.000 0.408 445 D N 0.538 120.876 120.400 -0.103 0.000 2.117 445 D HA -0.196 4.444 4.640 0.000 0.000 0.198 445 D C 2.363 178.733 176.300 0.117 0.000 0.982 445 D CA 0.961 55.043 54.000 0.137 0.000 0.828 445 D CB -0.010 40.971 40.800 0.302 0.000 0.967 445 D HN -0.039 nan 8.370 nan 0.000 0.464 446 R N -0.651 119.904 120.500 0.092 0.000 2.152 446 R HA -0.169 4.171 4.340 0.000 0.000 0.232 446 R C 1.921 178.226 176.300 0.008 0.000 1.117 446 R CA 0.873 57.035 56.100 0.104 0.000 0.981 446 R CB -0.542 29.871 30.300 0.189 0.000 0.870 446 R HN 0.403 nan 8.270 nan 0.000 0.451 447 Y N -0.279 119.778 120.300 -0.405 0.000 2.243 447 Y HA -0.165 4.385 4.550 0.000 0.000 0.293 447 Y C 1.620 177.299 175.900 -0.369 0.000 1.124 447 Y CA 1.146 58.706 58.100 -0.900 0.000 1.159 447 Y CB -0.685 36.821 38.460 -1.591 0.000 1.008 447 Y HN -0.036 nan 8.280 nan 0.000 0.527 448 Y N 0.917 120.917 120.300 -0.501 0.000 2.145 448 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 448 Y C 2.885 178.628 175.900 -0.261 0.000 1.145 448 Y CA 2.726 60.587 58.100 -0.398 0.000 1.148 448 Y CB -0.745 37.657 38.460 -0.097 0.000 0.981 448 Y HN 0.281 nan 8.280 nan 0.000 0.507 449 T N -1.932 112.645 114.554 0.039 0.000 2.684 449 T HA -0.215 4.135 4.350 0.000 0.000 0.267 449 T C 1.633 176.309 174.700 -0.039 0.000 1.036 449 T CA 1.754 63.866 62.100 0.020 0.000 1.148 449 T CB -0.460 68.437 68.868 0.050 0.000 0.863 449 T HN 0.376 nan 8.240 nan 0.000 0.436 450 E N 1.060 121.220 120.200 -0.066 0.000 2.028 450 E HA -0.096 4.254 4.350 0.000 0.000 0.190 450 E C 1.615 178.152 176.600 -0.105 0.000 0.984 450 E CA 1.379 57.752 56.400 -0.045 0.000 0.800 450 E CB -0.007 29.714 29.700 0.036 0.000 0.758 450 E HN 0.525 nan 8.360 nan 0.000 0.448 451 D N -1.165 119.073 120.400 -0.270 0.000 2.417 451 D HA 0.035 4.675 4.640 0.000 0.000 0.207 451 D C 1.321 177.410 176.300 -0.351 0.000 1.075 451 D CA 0.232 54.072 54.000 -0.268 0.000 0.851 451 D CB 1.085 41.773 40.800 -0.187 0.000 0.976 451 D HN -0.004 nan 8.370 nan 0.000 0.505 452 V N 0.266 119.912 119.914 -0.447 0.000 2.996 452 V HA 0.076 4.196 4.120 0.000 0.000 0.235 452 V C 0.506 176.494 176.094 -0.177 0.000 1.205 452 V CA 0.096 62.176 62.300 -0.368 0.000 1.225 452 V CB 0.297 31.755 31.823 -0.608 0.000 0.995 452 V HN -0.005 nan 8.190 nan 0.000 0.484 453 E N 1.760 121.895 120.200 -0.108 0.000 1.774 453 E HA 0.441 4.791 4.350 0.000 0.000 0.265 453 E C -0.900 175.648 176.600 -0.086 0.000 1.207 453 E CA 0.332 56.701 56.400 -0.052 0.000 1.054 453 E CB -0.034 29.683 29.700 0.028 0.000 1.074 453 E HN 0.453 nan 8.360 nan 0.000 0.433 454 I N 1.086 121.567 120.570 -0.148 0.000 2.793 454 I HA 0.136 4.306 4.170 0.000 0.000 0.295 454 I C -0.825 175.209 176.117 -0.138 0.000 1.610 454 I CA -0.904 60.349 61.300 -0.079 0.000 0.986 454 I CB 1.549 39.542 38.000 -0.012 0.000 1.402 454 I HN 0.181 nan 8.210 nan 0.000 0.500 455 F N 5.107 125.060 119.950 0.006 0.000 2.467 455 F HA 0.252 4.779 4.527 0.000 0.000 0.362 455 F C 1.367 177.171 175.800 0.006 0.000 1.090 455 F CA 0.448 58.448 58.000 -0.001 0.000 1.202 455 F CB 0.269 39.272 39.000 0.005 0.000 1.113 455 F HN 0.539 nan 8.300 nan 0.000 0.541 456 N N -0.168 118.612 118.700 0.135 0.000 2.900 456 N HA -0.239 4.501 4.740 0.000 0.000 0.240 456 N C 0.284 175.848 175.510 0.090 0.000 0.953 456 N CA 0.943 54.058 53.050 0.109 0.000 0.950 456 N CB -1.090 37.467 38.487 0.116 0.000 1.102 456 N HN 0.462 nan 8.380 nan 0.000 0.593 457 S N 0.027 115.757 115.700 0.050 0.000 2.600 457 S HA 0.532 5.002 4.470 0.000 0.000 0.265 457 S C 0.496 175.100 174.600 0.006 0.000 1.325 457 S CA 0.190 58.403 58.200 0.022 0.000 1.002 457 S CB 0.886 64.072 63.200 -0.023 0.000 0.921 457 S HN 0.437 nan 8.310 nan 0.000 0.554 458 S N 1.260 116.947 115.700 -0.021 0.000 2.627 458 S HA 0.653 5.123 4.470 0.000 0.000 0.283 458 S C -1.062 173.482 174.600 -0.093 0.000 1.127 458 S CA -0.803 57.362 58.200 -0.059 0.000 0.863 458 S CB 1.082 64.216 63.200 -0.111 0.000 1.121 458 S HN 0.572 nan 8.310 nan 0.000 0.479 459 F N 1.714 121.521 119.950 -0.238 0.000 2.411 459 F HA 0.672 5.199 4.527 0.000 0.000 0.350 459 F C -0.013 175.688 175.800 -0.165 0.000 1.114 459 F CA -0.477 57.396 58.000 -0.211 0.000 1.135 459 F CB 0.667 39.544 39.000 -0.206 0.000 1.120 459 F HN 0.877 nan 8.300 nan 0.000 0.495 460 A N 7.510 129.912 122.820 -0.698 0.000 2.323 460 A HA 0.274 4.594 4.320 0.000 0.000 0.305 460 A C 1.087 178.172 177.584 -0.832 0.000 1.275 460 A CA -0.725 50.974 52.037 -0.563 0.000 0.804 460 A CB 0.762 19.577 19.000 -0.308 0.000 1.152 460 A HN 0.972 nan 8.150 nan 0.000 0.487 461 K N 1.749 121.770 120.400 -0.633 0.000 2.160 461 K HA -0.197 4.123 4.320 0.000 0.000 0.206 461 K C 1.607 178.022 176.600 -0.307 0.000 1.047 461 K CA 2.262 58.322 56.287 -0.379 0.000 0.930 461 K CB -0.052 32.447 32.500 -0.002 0.000 0.720 461 K HN 0.757 nan 8.250 nan 0.000 0.450 462 S N 0.427 115.970 115.700 -0.261 0.000 2.423 462 S HA -0.110 4.360 4.470 0.000 0.000 0.231 462 S C 1.872 176.317 174.600 -0.259 0.000 1.014 462 S CA 1.063 59.144 58.200 -0.199 0.000 0.965 462 S CB -0.069 63.044 63.200 -0.144 0.000 0.785 462 S HN 0.323 nan 8.310 nan 0.000 0.495 463 K N 1.422 121.582 120.400 -0.399 0.000 2.021 463 K HA 0.094 4.414 4.320 0.000 0.000 0.205 463 K C 2.440 178.670 176.600 -0.618 0.000 1.047 463 K CA 1.315 57.316 56.287 -0.476 0.000 0.943 463 K CB -0.293 31.866 32.500 -0.568 0.000 0.725 463 K HN 0.585 nan 8.250 nan 0.000 0.439 464 M N 0.016 119.043 119.600 -0.955 0.000 2.213 464 M HA -0.102 4.378 4.480 0.000 0.000 0.263 464 M C 1.469 177.620 176.300 -0.249 0.000 1.062 464 M CA 1.612 56.458 55.300 -0.757 0.000 1.105 464 M CB -0.302 31.999 32.600 -0.498 0.000 1.385 464 M HN 0.013 nan 8.290 nan 0.000 0.417 465 L N 0.716 121.816 121.223 -0.204 0.000 2.083 465 L HA -0.134 4.206 4.340 0.000 0.000 0.209 465 L C 3.016 179.835 176.870 -0.085 0.000 1.083 465 L CA 1.906 56.688 54.840 -0.098 0.000 0.752 465 L CB -1.077 40.933 42.059 -0.082 0.000 0.899 465 L HN 0.648 nan 8.230 nan 0.000 0.433 466 T N -2.560 111.924 114.554 -0.116 0.000 2.915 466 T HA -0.208 4.142 4.350 0.000 0.000 0.269 466 T C 1.732 176.359 174.700 -0.122 0.000 1.071 466 T CA 0.944 62.975 62.100 -0.115 0.000 1.132 466 T CB -0.355 68.430 68.868 -0.138 0.000 0.878 466 T HN 0.278 nan 8.240 nan 0.000 0.479 467 Y N 1.140 121.306 120.300 -0.223 0.000 2.133 467 Y HA -0.027 4.524 4.550 0.000 0.000 0.287 467 Y C 2.866 178.693 175.900 -0.122 0.000 1.134 467 Y CA 1.341 59.343 58.100 -0.164 0.000 1.133 467 Y CB -0.434 37.922 38.460 -0.173 0.000 0.987 467 Y HN 0.044 nan 8.280 nan 0.000 0.502 468 V N 0.269 120.209 119.914 0.044 0.000 2.252 468 V HA -0.367 3.753 4.120 0.000 0.000 0.249 468 V C 1.783 177.855 176.094 -0.036 0.000 1.056 468 V CA 2.239 64.536 62.300 -0.004 0.000 1.022 468 V CB -0.713 31.105 31.823 -0.008 0.000 0.641 468 V HN 0.376 nan 8.190 nan 0.000 0.445 469 D N -0.238 120.134 120.400 -0.047 0.000 2.203 469 D HA -0.202 4.439 4.640 0.000 0.000 0.199 469 D C 1.837 178.077 176.300 -0.100 0.000 0.997 469 D CA 1.629 55.592 54.000 -0.060 0.000 0.863 469 D CB -0.352 40.408 40.800 -0.067 0.000 0.928 469 D HN 0.496 nan 8.370 nan 0.000 0.458 470 D N -0.841 119.483 120.400 -0.127 0.000 2.355 470 D HA 0.106 4.746 4.640 0.000 0.000 0.218 470 D C 1.650 177.849 176.300 -0.168 0.000 1.004 470 D CA 0.447 54.337 54.000 -0.184 0.000 0.880 470 D CB 0.015 40.671 40.800 -0.240 0.000 0.911 470 D HN 0.088 nan 8.370 nan 0.000 0.528 471 A N -0.418 122.333 122.820 -0.116 0.000 2.119 471 A HA 0.110 4.430 4.320 0.000 0.000 0.217 471 A C 0.646 178.170 177.584 -0.100 0.000 1.153 471 A CA 0.685 52.661 52.037 -0.102 0.000 0.692 471 A CB 0.067 19.007 19.000 -0.101 0.000 0.799 471 A HN 0.286 nan 8.150 nan 0.000 0.458 472 D N -4.796 115.547 120.400 -0.096 0.000 2.622 472 D HA 0.427 5.067 4.640 0.000 0.000 0.255 472 D C -0.334 175.924 176.300 -0.071 0.000 1.246 472 D CA -0.578 53.421 54.000 -0.002 0.000 0.795 472 D CB 0.692 41.529 40.800 0.061 0.000 1.369 472 D HN 0.118 nan 8.370 nan 0.000 0.425 473 H N -0.488 118.628 119.070 0.076 0.000 2.536 473 H HA 0.243 4.799 4.556 0.000 0.000 0.276 473 H C 0.773 176.142 175.328 0.069 0.000 1.019 473 H CA 0.570 56.652 56.048 0.058 0.000 1.159 473 H CB 0.549 30.340 29.762 0.049 0.000 1.373 473 H HN 0.093 nan 8.280 nan 0.000 0.584 474 S N -0.141 115.650 115.700 0.151 0.000 2.819 474 S HA 0.120 4.590 4.470 0.000 0.000 0.249 474 S C -0.232 174.468 174.600 0.166 0.000 1.030 474 S CA -0.395 57.904 58.200 0.165 0.000 1.052 474 S CB 0.213 63.536 63.200 0.204 0.000 1.017 474 S HN 0.004 nan 8.310 nan 0.000 0.576 475 V N 3.136 123.111 119.914 0.102 0.000 2.217 475 V HA 0.404 4.524 4.120 0.000 0.000 0.264 475 V C 1.254 177.387 176.094 0.065 0.000 1.107 475 V CA -0.209 62.148 62.300 0.096 0.000 0.913 475 V CB 0.159 32.001 31.823 0.032 0.000 1.153 475 V HN 0.531 nan 8.190 nan 0.000 0.469 476 I N 2.585 123.205 120.570 0.083 0.000 2.335 476 I HA -0.022 4.148 4.170 0.000 0.000 0.251 476 I C 1.229 177.363 176.117 0.028 0.000 1.129 476 I CA 1.679 63.008 61.300 0.048 0.000 1.402 476 I CB 0.195 38.220 38.000 0.041 0.000 1.069 476 I HN 0.730 nan 8.210 nan 0.000 0.424 477 G N -0.470 108.353 108.800 0.038 0.000 2.433 477 G HA2 0.381 4.341 3.960 0.000 0.000 0.306 477 G HA3 0.381 4.341 3.960 0.000 0.000 0.306 477 G C -1.132 173.793 174.900 0.043 0.000 1.627 477 G CA -0.113 45.002 45.100 0.026 0.000 0.893 477 G HN 0.124 nan 8.290 nan 0.000 0.648 478 S N -0.165 115.552 115.700 0.028 0.000 2.677 478 S HA 0.940 5.410 4.470 0.000 0.000 0.304 478 S C 0.200 174.819 174.600 0.032 0.000 1.108 478 S CA 0.165 58.387 58.200 0.036 0.000 0.944 478 S CB 2.150 65.364 63.200 0.023 0.000 1.127 478 S HN 2.187 nan 8.310 nan 0.000 0.511 479 S N -0.408 115.316 115.700 0.040 0.000 2.720 479 S HA 0.967 5.437 4.470 0.000 0.000 0.287 479 S C -0.889 173.736 174.600 0.041 0.000 1.168 479 S CA -0.564 57.659 58.200 0.038 0.000 0.832 479 S CB 1.059 64.288 63.200 0.048 0.000 1.166 479 S HN 2.265 nan 8.310 nan 0.000 0.493 480 A N 0.042 122.888 122.820 0.043 0.000 2.585 480 A HA 0.690 5.010 4.320 0.000 0.000 0.299 480 A C -0.918 176.701 177.584 0.058 0.000 1.047 480 A CA -0.538 51.533 52.037 0.056 0.000 0.723 480 A CB 1.148 20.188 19.000 0.067 0.000 1.275 480 A HN 0.898 nan 8.150 nan 0.000 0.408 481 T N 2.622 117.214 114.554 0.062 0.000 2.881 481 T HA 0.618 4.968 4.350 0.000 0.000 0.291 481 T C -0.215 174.520 174.700 0.059 0.000 0.990 481 T CA -0.209 61.923 62.100 0.053 0.000 0.976 481 T CB 0.402 69.293 68.868 0.037 0.000 0.970 481 T HN 1.036 nan 8.240 nan 0.000 0.438 482 I N 0.995 121.601 120.570 0.059 0.000 2.750 482 I HA 0.754 4.924 4.170 0.000 0.000 0.308 482 I C -0.646 175.482 176.117 0.018 0.000 1.016 482 I CA -0.916 60.413 61.300 0.048 0.000 1.098 482 I CB 1.983 40.025 38.000 0.071 0.000 1.279 482 I HN 0.437 nan 8.210 nan 0.000 0.454 483 Q N 3.064 122.865 119.800 0.001 0.000 2.495 483 Q HA 0.581 4.921 4.340 0.000 0.000 0.287 483 Q C -1.537 174.444 176.000 -0.032 0.000 1.078 483 Q CA -1.088 54.712 55.803 -0.005 0.000 0.793 483 Q CB 3.227 31.983 28.738 0.031 0.000 1.459 483 Q HN 0.667 nan 8.270 nan 0.000 0.422 484 M N 1.778 121.341 119.600 -0.063 0.000 2.238 484 M HA 0.450 4.930 4.480 0.000 0.000 0.350 484 M C -1.077 175.234 176.300 0.019 0.000 1.138 484 M CA -0.764 54.492 55.300 -0.074 0.000 1.040 484 M CB 1.634 34.095 32.600 -0.231 0.000 1.639 484 M HN 0.247 nan 8.290 nan 0.000 0.451 485 V N 3.046 122.984 119.914 0.039 0.000 2.407 485 V HA 0.497 4.617 4.120 0.000 0.000 0.291 485 V C -0.499 175.702 176.094 0.179 0.000 1.018 485 V CA -0.780 61.504 62.300 -0.027 0.000 0.842 485 V CB 1.445 33.044 31.823 -0.372 0.000 0.996 485 V HN 0.741 nan 8.190 nan 0.000 0.426 486 R N 2.651 123.256 120.500 0.175 0.000 2.294 486 R HA 0.462 4.802 4.340 0.000 0.000 0.319 486 R C -0.173 176.175 176.300 0.080 0.000 0.984 486 R CA -0.209 55.956 56.100 0.109 0.000 0.861 486 R CB 1.046 31.284 30.300 -0.103 0.000 1.104 486 R HN 0.761 nan 8.270 nan 0.000 0.451 487 E N 2.889 123.194 120.200 0.176 0.000 2.089 487 E HA 0.166 4.516 4.350 0.000 0.000 0.284 487 E C -0.687 175.974 176.600 0.101 0.000 1.023 487 E CA -0.491 56.003 56.400 0.156 0.000 0.819 487 E CB 1.348 31.214 29.700 0.277 0.000 1.076 487 E HN 0.248 nan 8.360 nan 0.000 0.396 488 V N 4.590 124.546 119.914 0.070 0.000 2.488 488 V HA -0.045 4.075 4.120 0.000 0.000 0.277 488 V C 1.306 177.426 176.094 0.043 0.000 1.046 488 V CA -0.189 62.138 62.300 0.044 0.000 0.986 488 V CB 1.246 33.126 31.823 0.095 0.000 0.989 488 V HN 0.748 nan 8.190 nan 0.000 0.475 489 Q N 2.992 122.792 119.800 0.001 0.000 2.046 489 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 489 Q C 0.717 176.725 176.000 0.013 0.000 0.975 489 Q CA 1.222 57.022 55.803 -0.005 0.000 0.836 489 Q CB 0.083 28.797 28.738 -0.040 0.000 0.896 489 Q HN 0.767 nan 8.270 nan 0.000 0.428 490 N N -0.309 118.382 118.700 -0.015 0.000 2.399 490 N HA 0.102 4.842 4.740 0.000 0.000 0.284 490 N C 0.167 175.678 175.510 0.002 0.000 1.025 490 N CA -0.394 52.656 53.050 0.001 0.000 0.885 490 N CB 0.909 39.341 38.487 -0.092 0.000 1.339 490 N HN -0.034 nan 8.380 nan 0.000 0.487 491 F N 3.105 123.037 119.950 -0.031 0.000 2.325 491 F HA 0.116 4.643 4.527 0.000 0.000 0.299 491 F C 1.386 177.241 175.800 0.092 0.000 1.090 491 F CA 0.434 58.426 58.000 -0.013 0.000 1.392 491 F CB -0.619 38.186 39.000 -0.325 0.000 1.053 491 F HN 0.546 nan 8.300 nan 0.000 0.521 492 Y N 2.614 122.157 120.300 -1.261 0.000 2.220 492 Y HA 0.077 4.627 4.550 0.000 0.000 0.291 492 Y C 0.476 176.141 175.900 -0.391 0.000 1.129 492 Y CA 1.295 58.748 58.100 -1.078 0.000 1.161 492 Y CB -0.011 37.799 38.460 -1.083 0.000 0.997 492 Y HN 0.198 nan 8.280 nan 0.000 0.522 493 K N -0.915 119.267 120.400 -0.364 0.000 2.523 493 K HA 0.389 4.709 4.320 0.000 0.000 0.257 493 K C -0.550 175.547 176.600 -0.838 0.000 0.932 493 K CA -0.522 55.393 56.287 -0.621 0.000 0.812 493 K CB 1.414 33.706 32.500 -0.347 0.000 1.326 493 K HN -0.043 nan 8.250 nan 0.000 0.433 494 T N -0.150 113.606 114.554 -1.330 0.000 2.734 494 T HA 0.195 4.545 4.350 0.000 0.000 0.314 494 T C -2.164 172.175 174.700 -0.601 0.000 1.057 494 T CA -1.057 60.395 62.100 -1.082 0.000 1.047 494 T CB -0.201 67.970 68.868 -1.162 0.000 0.991 494 T HN 0.360 nan 8.240 nan 0.000 0.540 495 P HA 0.060 nan 4.420 nan 0.000 0.269 495 P C 1.300 178.547 177.300 -0.089 0.000 1.217 495 P CA -0.258 62.716 63.100 -0.210 0.000 0.783 495 P CB 0.406 32.001 31.700 -0.176 0.000 0.898 496 E N 1.555 121.737 120.200 -0.030 0.000 2.200 496 E HA -0.317 4.033 4.350 0.000 0.000 0.211 496 E C 1.376 178.019 176.600 0.073 0.000 1.048 496 E CA 2.646 59.074 56.400 0.048 0.000 0.851 496 E CB -1.653 28.049 29.700 0.003 0.000 0.747 496 E HN 0.482 nan 8.360 nan 0.000 0.462 497 A N 1.127 123.957 122.820 0.016 0.000 1.922 497 A HA 0.548 4.868 4.320 0.000 0.000 0.216 497 A C 1.406 179.003 177.584 0.022 0.000 1.370 497 A CA 1.321 53.360 52.037 0.003 0.000 0.627 497 A CB -0.193 18.793 19.000 -0.024 0.000 1.060 497 A HN 0.561 nan 8.150 nan 0.000 0.487 498 G N -1.708 107.075 108.800 -0.029 0.000 2.494 498 G HA2 0.460 4.420 3.960 0.000 0.000 0.308 498 G HA3 0.460 4.420 3.960 0.000 0.000 0.308 498 G C -1.737 173.068 174.900 -0.160 0.000 1.263 498 G CA 0.138 45.203 45.100 -0.057 0.000 0.840 498 G HN 0.962 nan 8.290 nan 0.000 0.479 499 I N 0.332 120.780 120.570 -0.203 0.000 2.433 499 I HA 0.809 4.979 4.170 0.000 0.000 0.292 499 I C -0.350 175.634 176.117 -0.222 0.000 1.001 499 I CA -1.179 59.975 61.300 -0.243 0.000 1.119 499 I CB 1.460 39.271 38.000 -0.314 0.000 1.289 499 I HN 0.733 nan 8.210 nan 0.000 0.438 500 K N 4.497 124.759 120.400 -0.231 0.000 2.435 500 K HA 0.426 4.746 4.320 0.000 0.000 0.251 500 K C -1.067 175.406 176.600 -0.212 0.000 0.954 500 K CA -0.594 55.586 56.287 -0.178 0.000 0.820 500 K CB 1.351 33.807 32.500 -0.073 0.000 1.292 500 K HN 0.481 nan 8.250 nan 0.000 0.436 501 Y N 0.839 121.136 120.300 -0.004 0.000 2.462 501 Y HA 0.095 4.646 4.550 0.000 0.000 0.261 501 Y C -0.035 175.879 175.900 0.023 0.000 1.146 501 Y CA -0.072 58.033 58.100 0.009 0.000 1.283 501 Y CB 0.163 38.639 38.460 0.027 0.000 1.090 501 Y HN 0.762 nan 8.280 nan 0.000 0.526 502 N N 0.792 119.579 118.700 0.145 0.000 2.708 502 N HA -0.251 4.489 4.740 0.000 0.000 0.251 502 N C -1.056 174.564 175.510 0.184 0.000 1.123 502 N CA 1.055 54.177 53.050 0.120 0.000 0.739 502 N CB -1.517 37.027 38.487 0.094 0.000 1.113 502 N HN 0.411 nan 8.380 nan 0.000 0.561 503 N N -0.173 118.652 118.700 0.208 0.000 2.598 503 N HA 0.132 4.872 4.740 0.000 0.000 0.263 503 N C -1.128 174.478 175.510 0.160 0.000 1.254 503 N CA -0.526 52.646 53.050 0.203 0.000 0.863 503 N CB 1.342 39.942 38.487 0.188 0.000 1.586 503 N HN -0.057 nan 8.380 nan 0.000 0.491 504 Q N 1.854 121.738 119.800 0.140 0.000 2.295 504 Q HA 0.423 4.763 4.340 0.000 0.000 0.259 504 Q C -0.134 175.922 176.000 0.094 0.000 0.976 504 Q CA -0.245 55.634 55.803 0.127 0.000 0.923 504 Q CB 0.423 29.234 28.738 0.121 0.000 1.185 504 Q HN 0.569 nan 8.270 nan 0.000 0.410 505 I N -0.547 120.090 120.570 0.112 0.000 3.062 505 I HA 0.544 4.714 4.170 0.000 0.000 0.316 505 I C -0.302 175.922 176.117 0.179 0.000 1.041 505 I CA -1.078 60.272 61.300 0.084 0.000 1.069 505 I CB 1.441 39.449 38.000 0.013 0.000 1.300 505 I HN 0.339 nan 8.210 nan 0.000 0.518 506 K N 0.885 121.368 120.400 0.137 0.000 2.209 506 K HA 0.302 4.622 4.320 0.000 0.000 0.238 506 K C -0.927 175.769 176.600 0.160 0.000 1.028 506 K CA -0.753 55.597 56.287 0.105 0.000 0.935 506 K CB 0.335 32.866 32.500 0.051 0.000 1.162 506 K HN 0.515 nan 8.250 nan 0.000 0.485 507 D N 0.453 120.853 120.400 -0.000 0.000 2.382 507 D HA 0.106 4.746 4.640 0.000 0.000 0.245 507 D C 0.092 176.454 176.300 0.105 0.000 1.120 507 D CA 0.509 54.480 54.000 -0.049 0.000 0.890 507 D CB 0.620 41.331 40.800 -0.148 0.000 1.201 507 D HN 0.487 nan 8.370 nan 0.000 0.433 508 R N 0.138 120.759 120.500 0.202 0.000 4.010 508 R HA -0.256 4.084 4.340 0.000 0.000 0.409 508 R C 1.540 177.932 176.300 0.155 0.000 1.120 508 R CA 1.154 57.359 56.100 0.176 0.000 1.244 508 R CB -1.927 28.441 30.300 0.113 0.000 1.799 508 R HN 0.355 nan 8.270 nan 0.000 0.559 509 S N 0.228 116.032 115.700 0.174 0.000 2.355 509 S HA 0.013 4.483 4.470 0.000 0.000 0.222 509 S C 1.022 175.694 174.600 0.120 0.000 1.031 509 S CA 0.742 59.017 58.200 0.124 0.000 0.993 509 S CB 0.040 63.311 63.200 0.118 0.000 0.859 509 S HN 0.375 nan 8.310 nan 0.000 0.453 510 M N 2.737 122.421 119.600 0.140 0.000 2.390 510 M HA 0.035 4.515 4.480 0.000 0.000 0.353 510 M C -0.938 175.439 176.300 0.128 0.000 1.623 510 M CA 0.725 56.113 55.300 0.147 0.000 1.065 510 M CB -0.265 32.420 32.600 0.141 0.000 2.025 510 M HN 0.508 nan 8.290 nan 0.000 0.461 511 E N 3.668 123.965 120.200 0.162 0.000 2.343 511 E HA 0.401 4.751 4.350 0.000 0.000 0.286 511 E C -1.194 175.542 176.600 0.226 0.000 0.915 511 E CA -0.938 55.545 56.400 0.137 0.000 0.784 511 E CB 0.937 30.707 29.700 0.116 0.000 1.251 511 E HN 0.641 nan 8.360 nan 0.000 0.407 512 S N 2.565 118.353 115.700 0.146 0.000 2.634 512 S HA 0.270 4.740 4.470 0.000 0.000 0.261 512 S C 0.406 175.152 174.600 0.243 0.000 1.271 512 S CA -0.170 58.149 58.200 0.199 0.000 0.985 512 S CB 0.375 63.665 63.200 0.149 0.000 0.968 512 S HN 0.731 nan 8.310 nan 0.000 0.568 513 N N -0.152 118.728 118.700 0.299 0.000 2.374 513 N HA 0.398 5.138 4.740 0.000 0.000 0.284 513 N C -0.365 175.177 175.510 0.053 0.000 1.280 513 N CA -0.322 52.858 53.050 0.218 0.000 0.963 513 N CB -0.317 38.341 38.487 0.285 0.000 1.141 513 N HN 0.805 nan 8.380 nan 0.000 0.565 514 T N -2.534 112.015 114.554 -0.008 0.000 2.875 514 T HA 0.610 4.960 4.350 0.000 0.000 0.284 514 T C -0.540 174.119 174.700 -0.068 0.000 0.995 514 T CA -0.848 61.137 62.100 -0.192 0.000 1.060 514 T CB -0.084 68.701 68.868 -0.138 0.000 0.967 514 T HN 0.517 nan 8.240 nan 0.000 0.476 515 F N -1.006 118.957 119.950 0.021 0.000 2.578 515 F HA 0.694 5.221 4.527 0.000 0.000 0.311 515 F C -0.276 175.565 175.800 0.067 0.000 1.094 515 F CA -1.395 56.609 58.000 0.007 0.000 0.923 515 F CB 1.142 40.101 39.000 -0.069 0.000 1.230 515 F HN 0.505 nan 8.300 nan 0.000 0.450 516 S N 2.975 118.825 115.700 0.251 0.000 2.516 516 S HA 0.249 4.719 4.470 0.000 0.000 0.282 516 S C -0.796 173.965 174.600 0.269 0.000 1.286 516 S CA -0.366 57.930 58.200 0.159 0.000 1.066 516 S CB 0.172 63.403 63.200 0.052 0.000 0.884 516 S HN 0.557 nan 8.310 nan 0.000 0.491 517 F N 3.341 123.297 119.950 0.010 0.000 2.422 517 F HA 0.523 5.050 4.527 0.000 0.000 0.333 517 F C -0.082 175.507 175.800 -0.351 0.000 1.095 517 F CA -1.239 56.687 58.000 -0.123 0.000 1.038 517 F CB 0.914 39.878 39.000 -0.059 0.000 1.156 517 F HN 0.436 nan 8.300 nan 0.000 0.483 518 N N 2.987 120.908 118.700 -1.298 0.000 2.546 518 N HA 0.147 4.887 4.740 0.000 0.000 0.238 518 N C 0.528 175.182 175.510 -1.427 0.000 0.984 518 N CA 0.219 52.629 53.050 -1.067 0.000 0.935 518 N CB 1.181 39.333 38.487 -0.560 0.000 1.122 518 N HN 0.757 nan 8.380 nan 0.000 0.510 519 S N 2.715 117.732 115.700 -1.137 0.000 2.363 519 S HA -0.001 4.469 4.470 0.000 0.000 0.218 519 S C 1.374 175.787 174.600 -0.312 0.000 1.035 519 S CA 1.384 59.237 58.200 -0.579 0.000 1.043 519 S CB -0.544 62.573 63.200 -0.140 0.000 0.986 519 S HN 0.786 nan 8.310 nan 0.000 0.423 520 G N 0.426 109.091 108.800 -0.225 0.000 2.425 520 G HA2 -0.069 3.891 3.960 0.000 0.000 0.177 520 G HA3 -0.069 3.891 3.960 0.000 0.000 0.177 520 G C 0.043 174.898 174.900 -0.074 0.000 0.999 520 G CA -0.315 44.702 45.100 -0.138 0.000 0.723 520 G HN 0.642 nan 8.290 nan 0.000 0.491 521 R N 0.912 121.381 120.500 -0.051 0.000 2.577 521 R HA 0.586 4.926 4.340 0.000 0.000 0.269 521 R C 0.540 176.825 176.300 -0.026 0.000 1.084 521 R CA -0.357 55.732 56.100 -0.018 0.000 1.163 521 R CB 0.721 31.029 30.300 0.015 0.000 1.100 521 R HN 0.232 nan 8.270 nan 0.000 0.547 522 K N 1.080 121.472 120.400 -0.014 0.000 2.098 522 K HA 0.149 4.469 4.320 0.000 0.000 0.261 522 K C 0.006 176.603 176.600 -0.005 0.000 0.987 522 K CA -0.437 55.841 56.287 -0.015 0.000 0.916 522 K CB 1.905 34.397 32.500 -0.012 0.000 1.039 522 K HN 0.444 nan 8.250 nan 0.000 0.455 523 V N 2.123 122.033 119.914 -0.007 0.000 3.431 523 V HA -0.006 4.114 4.120 0.000 0.000 0.253 523 V C -0.141 175.953 176.094 0.001 0.000 1.184 523 V CA 0.151 62.452 62.300 0.001 0.000 1.104 523 V CB -0.016 31.806 31.823 -0.000 0.000 0.799 523 V HN 0.642 nan 8.190 nan 0.000 0.462 524 V N 3.580 123.493 119.914 -0.003 0.000 5.842 524 V HA -0.167 3.953 4.120 0.000 0.000 0.251 524 V C -0.525 175.569 176.094 -0.001 0.000 0.667 524 V CA 1.119 63.418 62.300 -0.002 0.000 0.844 524 V CB -1.931 29.892 31.823 0.000 0.000 0.924 524 V HN 1.020 nan 8.190 nan 0.000 0.443 525 N N 3.089 121.787 118.700 -0.003 0.000 2.540 525 N HA 0.509 5.249 4.740 0.000 0.000 0.275 525 N C -1.978 173.530 175.510 -0.003 0.000 1.053 525 N CA -2.654 50.395 53.050 -0.002 0.000 0.876 525 N CB 2.259 40.745 38.487 -0.002 0.000 1.284 525 N HN 0.144 nan 8.380 nan 0.000 0.518 526 P HA -0.035 nan 4.420 nan 0.000 0.231 526 P C 0.057 177.355 177.300 -0.003 0.000 1.158 526 P CA 0.848 63.946 63.100 -0.003 0.000 0.763 526 P CB 0.393 32.092 31.700 -0.002 0.000 0.805 527 D N -1.530 118.869 120.400 -0.003 0.000 2.097 527 D HA -0.109 4.531 4.640 0.000 0.000 0.195 527 D C 1.240 177.537 176.300 -0.004 0.000 0.989 527 D CA 1.504 55.502 54.000 -0.003 0.000 0.827 527 D CB -0.794 40.005 40.800 -0.002 0.000 0.966 527 D HN 0.096 nan 8.370 nan 0.000 0.456 528 T N -0.871 113.679 114.554 -0.005 0.000 3.327 528 T HA 0.540 4.890 4.350 0.000 0.000 0.244 528 T C 0.515 175.210 174.700 -0.008 0.000 1.074 528 T CA 0.285 62.380 62.100 -0.007 0.000 1.156 528 T CB -0.688 68.175 68.868 -0.009 0.000 1.087 528 T HN 0.313 nan 8.240 nan 0.000 0.575 529 G N 1.765 110.561 108.800 -0.007 0.000 2.947 529 G HA2 -0.176 3.784 3.960 0.000 0.000 0.251 529 G HA3 -0.176 3.784 3.960 0.000 0.000 0.251 529 G C 0.140 175.036 174.900 -0.007 0.000 1.481 529 G CA 0.147 45.242 45.100 -0.007 0.000 1.006 529 G HN 0.587 nan 8.290 nan 0.000 0.561 530 L N 0.582 121.800 121.223 -0.008 0.000 3.284 530 L HA 0.525 4.865 4.340 0.000 0.000 0.294 530 L C 0.173 177.037 176.870 -0.009 0.000 1.183 530 L CA 0.239 55.074 54.840 -0.008 0.000 1.056 530 L CB 1.111 43.165 42.059 -0.007 0.000 1.513 530 L HN 0.440 nan 8.230 nan 0.000 0.601 531 E N 0.888 121.080 120.200 -0.012 0.000 2.367 531 E HA 0.263 4.613 4.350 0.000 0.000 0.292 531 E C -1.130 175.458 176.600 -0.020 0.000 0.900 531 E CA -0.276 56.115 56.400 -0.016 0.000 0.807 531 E CB 2.362 32.052 29.700 -0.018 0.000 1.337 531 E HN -0.050 nan 8.360 nan 0.000 0.394 532 E N 1.261 121.448 120.200 -0.021 0.000 2.227 532 E HA 0.275 4.625 4.350 0.000 0.000 0.268 532 E C -0.949 175.628 176.600 -0.038 0.000 0.990 532 E CA -0.561 55.822 56.400 -0.028 0.000 0.856 532 E CB 1.486 31.173 29.700 -0.023 0.000 1.159 532 E HN 0.318 nan 8.360 nan 0.000 0.401 533 D N 1.429 121.795 120.400 -0.057 0.000 2.477 533 D HA 0.166 4.806 4.640 0.000 0.000 0.239 533 D C -0.652 175.587 176.300 -0.101 0.000 1.102 533 D CA -0.622 53.328 54.000 -0.082 0.000 0.901 533 D CB 0.802 41.539 40.800 -0.106 0.000 1.026 533 D HN 0.025 nan 8.370 nan 0.000 0.515 534 V N 4.180 124.049 119.914 -0.076 0.000 2.621 534 V HA -0.114 4.006 4.120 0.000 0.000 0.300 534 V C -0.076 175.919 176.094 -0.164 0.000 1.031 534 V CA 0.709 62.971 62.300 -0.064 0.000 1.210 534 V CB -0.464 31.348 31.823 -0.018 0.000 0.864 534 V HN 0.271 nan 8.190 nan 0.000 0.477 535 L N 6.620 127.757 121.223 -0.142 0.000 2.415 535 L HA 0.572 4.912 4.340 0.000 0.000 0.268 535 L C -0.611 176.191 176.870 -0.113 0.000 0.984 535 L CA -1.127 53.560 54.840 -0.255 0.000 0.853 535 L CB 0.733 42.663 42.059 -0.215 0.000 1.215 535 L HN 0.512 nan 8.230 nan 0.000 0.419 536 Y N -1.448 118.864 120.300 0.022 0.000 2.360 536 Y HA 0.772 5.322 4.550 0.000 0.000 0.337 536 Y C 0.044 175.953 175.900 0.015 0.000 1.039 536 Y CA -1.232 56.879 58.100 0.019 0.000 1.109 536 Y CB 0.749 39.218 38.460 0.013 0.000 1.201 536 Y HN 0.496 nan 8.280 nan 0.000 0.458 537 D N 1.586 122.082 120.400 0.160 0.000 2.341 537 D HA 0.341 4.981 4.640 0.000 0.000 0.235 537 D C -0.796 175.482 176.300 -0.036 0.000 1.265 537 D CA 0.461 54.482 54.000 0.034 0.000 0.888 537 D CB 1.115 41.903 40.800 -0.021 0.000 1.192 537 D HN 0.512 nan 8.370 nan 0.000 0.462 538 V N -0.081 119.680 119.914 -0.255 0.000 3.106 538 V HA 0.372 4.492 4.120 0.000 0.000 0.280 538 V C -0.739 174.883 176.094 -0.787 0.000 1.525 538 V CA -0.877 61.166 62.300 -0.428 0.000 0.999 538 V CB 2.296 33.921 31.823 -0.331 0.000 1.186 538 V HN 0.746 nan 8.190 nan 0.000 0.448 539 R N 3.951 124.119 120.500 -0.552 0.000 2.885 539 R HA 0.849 5.189 4.340 0.000 0.000 0.260 539 R C -1.219 174.922 176.300 -0.264 0.000 1.107 539 R CA -0.942 54.852 56.100 -0.510 0.000 0.978 539 R CB 2.479 32.638 30.300 -0.236 0.000 1.227 539 R HN 0.695 nan 8.270 nan 0.000 0.473 540 I N -0.086 120.384 120.570 -0.167 0.000 2.439 540 I HA 0.520 4.690 4.170 0.000 0.000 0.283 540 I C -0.999 175.002 176.117 -0.194 0.000 1.023 540 I CA -1.002 60.160 61.300 -0.230 0.000 1.100 540 I CB 1.771 39.483 38.000 -0.481 0.000 1.238 540 I HN 0.309 nan 8.210 nan 0.000 0.445 541 V N 4.193 124.009 119.914 -0.163 0.000 3.096 541 V HA 0.644 4.764 4.120 0.000 0.000 0.319 541 V C 0.526 176.550 176.094 -0.117 0.000 1.103 541 V CA -0.511 61.735 62.300 -0.090 0.000 1.016 541 V CB 1.841 33.636 31.823 -0.046 0.000 1.090 541 V HN 0.933 nan 8.190 nan 0.000 0.449 542 S N 0.351 116.044 115.700 -0.013 0.000 2.568 542 S HA 0.783 5.253 4.470 0.000 0.000 0.302 542 S C -0.261 174.409 174.600 0.117 0.000 1.082 542 S CA 0.032 58.247 58.200 0.026 0.000 1.009 542 S CB 1.930 65.175 63.200 0.076 0.000 1.069 542 S HN 1.158 nan 8.310 nan 0.000 0.500 543 T N -0.360 114.277 114.554 0.137 0.000 2.889 543 T HA 0.506 4.856 4.350 0.000 0.000 0.278 543 T C -0.657 174.189 174.700 0.243 0.000 0.995 543 T CA -0.783 61.445 62.100 0.213 0.000 0.966 543 T CB 0.348 69.339 68.868 0.205 0.000 1.237 543 T HN 0.595 nan 8.240 nan 0.000 0.591 544 D N 0.988 121.483 120.400 0.159 0.000 2.382 544 D HA 0.219 4.859 4.640 0.000 0.000 0.245 544 D C 0.392 176.697 176.300 0.007 0.000 1.120 544 D CA -0.049 53.968 54.000 0.028 0.000 0.890 544 D CB 0.630 41.438 40.800 0.014 0.000 1.201 544 D HN 0.411 nan 8.370 nan 0.000 0.433 545 R N 1.852 122.225 120.500 -0.211 0.000 2.566 545 R HA -0.025 4.315 4.340 0.000 0.000 0.273 545 R C 0.713 177.011 176.300 -0.004 0.000 0.981 545 R CA 0.028 56.054 56.100 -0.124 0.000 1.091 545 R CB 0.241 30.388 30.300 -0.255 0.000 0.924 545 R HN 0.490 nan 8.270 nan 0.000 0.411 546 D N 1.126 121.560 120.400 0.057 0.000 2.398 546 D HA 0.016 4.656 4.640 0.000 0.000 0.264 546 D C -0.547 175.771 176.300 0.031 0.000 1.263 546 D CA -0.627 53.405 54.000 0.053 0.000 1.037 546 D CB 0.252 41.098 40.800 0.077 0.000 1.101 546 D HN 0.405 nan 8.370 nan 0.000 0.551 547 S N -1.118 114.600 115.700 0.031 0.000 2.531 547 S HA 0.196 4.666 4.470 0.000 0.000 0.279 547 S C 0.658 175.279 174.600 0.034 0.000 1.305 547 S CA -0.151 58.064 58.200 0.025 0.000 1.058 547 S CB 0.737 63.950 63.200 0.021 0.000 0.899 547 S HN 0.872 nan 8.310 nan 0.000 0.493 548 K N 1.044 121.463 120.400 0.032 0.000 3.500 548 K HA -0.225 4.095 4.320 0.000 0.000 0.313 548 K C 0.826 177.461 176.600 0.059 0.000 1.338 548 K CA 1.206 57.518 56.287 0.042 0.000 0.963 548 K CB -2.283 30.241 32.500 0.039 0.000 1.267 548 K HN 2.033 nan 8.250 nan 0.000 0.448 549 G N -0.089 108.750 108.800 0.065 0.000 2.176 549 G HA2 -0.203 3.757 3.960 0.000 0.000 0.253 549 G HA3 -0.203 3.757 3.960 0.000 0.000 0.253 549 G C 0.048 175.060 174.900 0.187 0.000 0.979 549 G CA 0.310 45.470 45.100 0.101 0.000 0.641 549 G HN 0.319 nan 8.290 nan 0.000 0.530 550 I N 1.241 121.911 120.570 0.168 0.000 2.412 550 I HA 0.635 4.805 4.170 0.000 0.000 0.296 550 I C 1.039 177.309 176.117 0.254 0.000 0.987 550 I CA 0.089 61.515 61.300 0.210 0.000 1.180 550 I CB 1.220 39.298 38.000 0.132 0.000 1.340 550 I HN 0.143 nan 8.210 nan 0.000 0.455 551 G N 5.622 114.623 108.800 0.336 0.000 2.820 551 G HA2 0.573 4.533 3.960 0.000 0.000 0.291 551 G HA3 0.573 4.533 3.960 0.000 0.000 0.291 551 G C -0.709 174.289 174.900 0.164 0.000 1.323 551 G CA -0.491 44.803 45.100 0.322 0.000 1.055 551 G HN 0.407 nan 8.290 nan 0.000 0.520 552 K N 0.199 120.661 120.400 0.103 0.000 2.345 552 K HA 0.399 4.720 4.320 0.000 0.000 0.255 552 K C -0.990 175.565 176.600 -0.074 0.000 0.934 552 K CA -0.680 55.610 56.287 0.005 0.000 0.801 552 K CB 2.429 34.893 32.500 -0.059 0.000 1.137 552 K HN 0.179 nan 8.250 nan 0.000 0.424 553 V N 5.577 125.464 119.914 -0.044 0.000 2.356 553 V HA 0.209 4.329 4.120 0.000 0.000 0.258 553 V C 0.567 176.554 176.094 -0.179 0.000 1.065 553 V CA -0.493 61.756 62.300 -0.085 0.000 0.935 553 V CB -0.381 31.460 31.823 0.030 0.000 1.061 553 V HN 0.625 nan 8.190 nan 0.000 0.484 554 I N 3.728 124.119 120.570 -0.298 0.000 2.707 554 I HA 0.704 4.874 4.170 0.000 0.000 0.309 554 I C -0.605 175.372 176.117 -0.234 0.000 1.001 554 I CA -0.768 60.337 61.300 -0.323 0.000 1.129 554 I CB 2.044 39.670 38.000 -0.624 0.000 1.308 554 I HN 0.483 nan 8.210 nan 0.000 0.466 555 I N 3.889 124.418 120.570 -0.068 0.000 2.436 555 I HA 0.556 4.726 4.170 0.000 0.000 0.289 555 I C 0.899 177.081 176.117 0.107 0.000 1.010 555 I CA -0.443 60.861 61.300 0.005 0.000 1.098 555 I CB 1.333 39.363 38.000 0.051 0.000 1.266 555 I HN 0.960 nan 8.210 nan 0.000 0.434 556 G N 7.255 116.027 108.800 -0.046 0.000 3.365 556 G HA2 -0.086 3.874 3.960 0.000 0.000 0.238 556 G HA3 -0.086 3.874 3.960 0.000 0.000 0.238 556 G C -2.643 171.775 174.900 -0.803 0.000 1.264 556 G CA -0.561 44.351 45.100 -0.313 0.000 0.876 556 G HN 0.477 nan 8.290 nan 0.000 0.610 557 P HA 0.236 nan 4.420 nan 0.000 0.265 557 P C -0.526 176.248 177.300 -0.877 0.000 1.193 557 P CA 0.547 63.042 63.100 -1.008 0.000 0.765 557 P CB 0.280 31.554 31.700 -0.709 0.000 0.823 558 F N 0.745 120.566 119.950 -0.217 0.000 2.664 558 F HA 0.647 5.174 4.527 0.000 0.000 0.329 558 F C 0.390 176.127 175.800 -0.105 0.000 1.090 558 F CA -1.118 56.818 58.000 -0.107 0.000 0.978 558 F CB 1.293 40.303 39.000 0.015 0.000 1.378 558 F HN 0.103 nan 8.300 nan 0.000 0.495 559 A N 1.056 124.000 122.820 0.207 0.000 3.232 559 A HA 0.523 4.843 4.320 0.000 0.000 0.312 559 A C 0.772 178.456 177.584 0.167 0.000 1.185 559 A CA 0.458 52.565 52.037 0.117 0.000 1.011 559 A CB -0.173 18.870 19.000 0.072 0.000 1.096 559 A HN 0.894 nan 8.150 nan 0.000 0.543 560 S N 0.336 116.150 115.700 0.190 0.000 4.151 560 S HA -0.360 4.110 4.470 0.000 0.000 0.533 560 S C 2.038 176.725 174.600 0.145 0.000 1.753 560 S CA 3.226 61.527 58.200 0.169 0.000 4.124 560 S CB -1.699 61.570 63.200 0.115 0.000 0.941 560 S HN 1.863 nan 8.310 nan 0.000 0.454 561 G N 2.211 111.084 108.800 0.122 0.000 2.553 561 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 561 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 561 G C 0.741 175.699 174.900 0.096 0.000 1.195 561 G CA 1.807 46.967 45.100 0.100 0.000 0.779 561 G HN 0.998 nan 8.290 nan 0.000 0.577 562 D N -0.370 120.119 120.400 0.148 0.000 2.371 562 D HA 0.103 4.743 4.640 0.000 0.000 0.234 562 D C 0.436 176.757 176.300 0.034 0.000 1.049 562 D CA 0.044 54.141 54.000 0.162 0.000 0.907 562 D CB -0.065 40.928 40.800 0.320 0.000 0.891 562 D HN 0.211 nan 8.370 nan 0.000 0.531 563 V N 0.916 120.770 119.914 -0.100 0.000 2.444 563 V HA 0.373 4.493 4.120 0.000 0.000 0.294 563 V C 0.252 176.269 176.094 -0.128 0.000 1.022 563 V CA -1.044 61.066 62.300 -0.317 0.000 0.850 563 V CB 1.380 32.688 31.823 -0.859 0.000 0.992 563 V HN 0.241 nan 8.190 nan 0.000 0.426 564 T N 1.446 115.947 114.554 -0.089 0.000 2.794 564 T HA 0.601 4.951 4.350 0.000 0.000 0.296 564 T C -0.379 174.338 174.700 0.028 0.000 0.949 564 T CA -0.530 61.566 62.100 -0.007 0.000 1.101 564 T CB 0.735 69.603 68.868 0.001 0.000 0.905 564 T HN 0.729 nan 8.240 nan 0.000 0.516 565 E N 3.392 123.636 120.200 0.074 0.000 2.187 565 E HA 0.437 4.787 4.350 0.000 0.000 0.268 565 E C -0.216 176.427 176.600 0.071 0.000 0.896 565 E CA -0.988 55.475 56.400 0.106 0.000 0.766 565 E CB 1.303 31.093 29.700 0.150 0.000 1.142 565 E HN 0.772 nan 8.360 nan 0.000 0.408 566 N N 1.948 120.687 118.700 0.066 0.000 2.405 566 N HA 0.134 4.874 4.740 0.000 0.000 0.285 566 N C -0.770 174.770 175.510 0.051 0.000 1.262 566 N CA -0.905 52.175 53.050 0.049 0.000 0.773 566 N CB 1.498 40.010 38.487 0.042 0.000 1.490 566 N HN 0.466 nan 8.380 nan 0.000 0.486 567 E N 1.058 121.283 120.200 0.040 0.000 2.480 567 E HA -0.095 4.255 4.350 0.000 0.000 0.258 567 E C -0.120 176.505 176.600 0.042 0.000 0.984 567 E CA 0.588 57.010 56.400 0.038 0.000 0.930 567 E CB 0.058 29.776 29.700 0.029 0.000 0.936 567 E HN 0.857 nan 8.360 nan 0.000 0.466 568 N N 3.702 122.430 118.700 0.047 0.000 2.432 568 N HA -0.193 4.547 4.740 0.000 0.000 0.210 568 N C -0.070 175.482 175.510 0.071 0.000 1.660 568 N CA 0.321 53.403 53.050 0.053 0.000 3.341 568 N CB -1.420 37.096 38.487 0.050 0.000 1.487 568 N HN 0.444 nan 8.380 nan 0.000 1.116 569 I N 2.262 122.882 120.570 0.084 0.000 2.278 569 I HA 0.227 4.397 4.170 0.000 0.000 0.300 569 I C -0.230 175.973 176.117 0.143 0.000 1.174 569 I CA 0.403 61.777 61.300 0.123 0.000 1.347 569 I CB 0.008 38.079 38.000 0.119 0.000 1.473 569 I HN 0.318 nan 8.210 nan 0.000 0.595 570 Q N 6.177 126.038 119.800 0.101 0.000 2.451 570 Q HA 0.505 4.845 4.340 0.000 0.000 0.281 570 Q C -2.479 173.452 176.000 -0.116 0.000 1.099 570 Q CA -1.655 54.170 55.803 0.036 0.000 0.806 570 Q CB 1.916 30.669 28.738 0.024 0.000 1.419 570 Q HN 0.181 nan 8.270 nan 0.000 0.427 571 P HA -0.148 nan 4.420 nan 0.000 0.263 571 P C -1.390 175.813 177.300 -0.162 0.000 1.168 571 P CA 0.328 63.134 63.100 -0.491 0.000 0.759 571 P CB 0.134 31.664 31.700 -0.283 0.000 0.782 572 Y N 2.510 122.691 120.300 -0.197 0.000 2.346 572 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 572 Y C 0.446 176.372 175.900 0.044 0.000 1.178 572 Y CA 0.501 58.583 58.100 -0.030 0.000 1.331 572 Y CB 0.821 39.282 38.460 0.003 0.000 1.253 572 Y HN 0.278 nan 8.280 nan 0.000 0.529 573 T N 4.368 118.542 114.554 -0.633 0.000 2.949 573 T HA 0.569 4.919 4.350 0.000 0.000 0.300 573 T C 0.051 174.390 174.700 -0.603 0.000 0.988 573 T CA 0.104 61.971 62.100 -0.390 0.000 0.993 573 T CB 0.372 69.107 68.868 -0.221 0.000 0.984 573 T HN 0.960 nan 8.240 nan 0.000 0.442 574 G N 2.924 111.562 108.800 -0.270 0.000 3.732 574 G HA2 0.116 4.076 3.960 0.000 0.000 0.165 574 G HA3 0.116 4.076 3.960 0.000 0.000 0.165 574 G C 0.566 175.424 174.900 -0.071 0.000 1.337 574 G CA 0.206 45.232 45.100 -0.124 0.000 0.830 574 G HN 0.769 nan 8.290 nan 0.000 0.771 575 N N 1.438 120.020 118.700 -0.197 0.000 2.678 575 N HA -0.189 4.551 4.740 0.000 0.000 0.250 575 N C -0.127 175.164 175.510 -0.364 0.000 1.136 575 N CA 1.022 53.797 53.050 -0.459 0.000 0.757 575 N CB -0.369 37.954 38.487 -0.273 0.000 1.135 575 N HN 0.618 nan 8.380 nan 0.000 0.565 576 D N 0.118 120.435 120.400 -0.138 0.000 2.706 576 D HA 0.157 4.797 4.640 0.000 0.000 0.236 576 D C 0.327 176.690 176.300 0.106 0.000 1.231 576 D CA -0.128 53.876 54.000 0.006 0.000 0.828 576 D CB -0.647 40.224 40.800 0.118 0.000 1.015 576 D HN 0.460 nan 8.370 nan 0.000 0.484 577 F N -2.119 117.824 119.950 -0.011 0.000 2.923 577 F HA 0.505 5.033 4.527 0.000 0.000 0.323 577 F C -1.030 174.724 175.800 -0.077 0.000 1.189 577 F CA -1.491 56.482 58.000 -0.045 0.000 0.930 577 F CB 0.737 39.682 39.000 -0.092 0.000 1.414 577 F HN -0.362 nan 8.300 nan 0.000 0.496 578 N N 2.023 120.878 118.700 0.258 0.000 2.437 578 N HA 0.266 5.006 4.740 0.000 0.000 0.259 578 N C -1.043 174.585 175.510 0.197 0.000 0.983 578 N CA -0.630 52.487 53.050 0.111 0.000 0.937 578 N CB 1.835 40.376 38.487 0.089 0.000 1.122 578 N HN 0.497 nan 8.380 nan 0.000 0.499 579 K N 1.080 121.505 120.400 0.042 0.000 2.102 579 K HA 0.387 4.707 4.320 0.000 0.000 0.244 579 K C 0.081 176.779 176.600 0.164 0.000 1.021 579 K CA -0.621 55.745 56.287 0.132 0.000 0.913 579 K CB 0.626 33.146 32.500 0.034 0.000 1.062 579 K HN 0.303 nan 8.250 nan 0.000 0.485 580 L N -1.700 119.661 121.223 0.231 0.000 2.303 580 L HA 0.625 4.965 4.340 0.000 0.000 0.266 580 L C -0.236 176.675 176.870 0.068 0.000 1.011 580 L CA -1.388 53.519 54.840 0.113 0.000 0.818 580 L CB 0.158 42.263 42.059 0.078 0.000 1.326 580 L HN 0.653 nan 8.230 nan 0.000 0.435 581 A N 1.607 124.445 122.820 0.031 0.000 2.566 581 A HA 0.374 4.694 4.320 0.000 0.000 0.245 581 A C 0.074 177.660 177.584 0.004 0.000 1.056 581 A CA 0.406 52.452 52.037 0.014 0.000 0.757 581 A CB -1.081 17.922 19.000 0.004 0.000 0.979 581 A HN 0.816 nan 8.150 nan 0.000 0.508 582 N N -0.157 118.544 118.700 0.001 0.000 2.469 582 N HA 0.682 5.422 4.740 0.000 0.000 0.286 582 N C 0.221 175.724 175.510 -0.012 0.000 1.275 582 N CA -0.322 52.719 53.050 -0.014 0.000 0.790 582 N CB 2.185 40.660 38.487 -0.021 0.000 1.446 582 N HN 0.365 nan 8.380 nan 0.000 0.501 583 S N -1.303 114.387 115.700 -0.018 0.000 2.744 583 S HA 0.270 4.740 4.470 0.000 0.000 0.265 583 S C -0.831 173.758 174.600 -0.017 0.000 1.065 583 S CA -0.298 57.895 58.200 -0.011 0.000 1.191 583 S CB 0.641 63.838 63.200 -0.006 0.000 1.150 583 S HN 0.478 nan 8.310 nan 0.000 0.646 584 D N 1.240 121.620 120.400 -0.034 0.000 2.326 584 D HA 0.408 5.048 4.640 0.000 0.000 0.248 584 D C 0.225 176.493 176.300 -0.053 0.000 1.001 584 D CA -0.367 53.604 54.000 -0.048 0.000 0.961 584 D CB 1.276 42.024 40.800 -0.086 0.000 1.183 584 D HN 0.197 nan 8.370 nan 0.000 0.502 585 G N 1.000 109.771 108.800 -0.047 0.000 2.985 585 G HA2 0.233 4.193 3.960 0.000 0.000 0.282 585 G HA3 0.233 4.193 3.960 0.000 0.000 0.282 585 G C 0.046 174.908 174.900 -0.064 0.000 0.791 585 G CA -0.271 44.808 45.100 -0.036 0.000 1.934 585 G HN 0.147 nan 8.290 nan 0.000 0.563 586 R N 1.852 122.300 120.500 -0.086 0.000 2.473 586 R HA 0.296 4.636 4.340 0.000 0.000 0.303 586 R C -1.008 175.250 176.300 -0.072 0.000 1.002 586 R CA -0.645 55.371 56.100 -0.140 0.000 0.884 586 R CB 1.777 31.888 30.300 -0.314 0.000 1.173 586 R HN 0.484 nan 8.270 nan 0.000 0.464 587 D N 1.704 122.104 120.400 0.001 0.000 2.740 587 D HA 0.010 4.650 4.640 0.000 0.000 0.305 587 D C -0.663 175.779 176.300 0.238 0.000 1.583 587 D CA -0.446 53.646 54.000 0.153 0.000 0.790 587 D CB 0.458 41.353 40.800 0.158 0.000 1.187 587 D HN 0.270 nan 8.370 nan 0.000 0.447 588 K N 1.390 121.864 120.400 0.123 0.000 2.414 588 K HA 0.296 4.616 4.320 0.000 0.000 0.251 588 K C -0.856 175.920 176.600 0.294 0.000 1.037 588 K CA -0.554 55.864 56.287 0.218 0.000 0.980 588 K CB 0.853 33.508 32.500 0.258 0.000 1.280 588 K HN 0.073 nan 8.250 nan 0.000 0.451 589 Y N 1.062 121.480 120.300 0.196 0.000 2.335 589 Y HA 0.304 4.854 4.550 0.000 0.000 0.323 589 Y C 0.063 176.030 175.900 0.111 0.000 1.224 589 Y CA -0.774 57.466 58.100 0.233 0.000 1.241 589 Y CB 0.866 39.337 38.460 0.019 0.000 1.235 589 Y HN 0.338 nan 8.280 nan 0.000 0.492 590 Y N -0.510 119.923 120.300 0.222 0.000 2.602 590 Y HA 0.601 5.151 4.550 0.000 0.000 0.342 590 Y C -0.722 175.190 175.900 0.020 0.000 1.029 590 Y CA -1.571 56.603 58.100 0.124 0.000 1.080 590 Y CB 1.459 39.947 38.460 0.047 0.000 1.284 590 Y HN 0.154 nan 8.280 nan 0.000 0.485 591 V N 4.334 124.352 119.914 0.173 0.000 2.370 591 V HA 0.495 4.615 4.120 0.000 0.000 0.283 591 V C -0.003 176.134 176.094 0.073 0.000 1.023 591 V CA -0.652 61.676 62.300 0.047 0.000 0.857 591 V CB 0.475 32.342 31.823 0.074 0.000 0.985 591 V HN 0.628 nan 8.190 nan 0.000 0.443 592 I N 1.368 121.959 120.570 0.034 0.000 3.436 592 I HA 0.949 5.119 4.170 0.000 0.000 0.300 592 I C 1.135 177.324 176.117 0.120 0.000 1.131 592 I CA -0.688 60.658 61.300 0.077 0.000 1.001 592 I CB 1.307 39.338 38.000 0.052 0.000 1.305 592 I HN 0.728 nan 8.210 nan 0.000 0.494 593 G N 2.026 110.958 108.800 0.221 0.000 2.461 593 G HA2 -0.196 3.764 3.960 0.000 0.000 0.965 593 G HA3 -0.196 3.764 3.960 0.000 0.000 0.965 593 G C -0.295 174.716 174.900 0.184 0.000 1.389 593 G CA 1.205 46.481 45.100 0.293 0.000 0.877 593 G HN 1.293 nan 8.290 nan 0.000 0.524 594 E N -2.576 117.736 120.200 0.187 0.000 2.393 594 E HA 0.404 4.754 4.350 0.000 0.000 0.282 594 E C -1.650 174.999 176.600 0.082 0.000 1.096 594 E CA -1.060 55.407 56.400 0.111 0.000 0.866 594 E CB 0.532 30.289 29.700 0.096 0.000 1.232 594 E HN 0.542 nan 8.360 nan 0.000 0.431 595 I N 1.531 122.111 120.570 0.016 0.000 2.331 595 I HA 0.279 4.449 4.170 0.000 0.000 0.292 595 I C -0.036 176.041 176.117 -0.067 0.000 0.998 595 I CA -0.380 60.854 61.300 -0.110 0.000 1.267 595 I CB 0.874 38.621 38.000 -0.421 0.000 1.386 595 I HN 0.555 nan 8.210 nan 0.000 0.476 596 N N 4.271 122.949 118.700 -0.036 0.000 2.645 596 N HA 0.210 4.950 4.740 0.000 0.000 0.233 596 N C 0.577 176.114 175.510 0.045 0.000 1.058 596 N CA -0.238 52.836 53.050 0.040 0.000 0.942 596 N CB 0.291 38.805 38.487 0.044 0.000 1.210 596 N HN 0.487 nan 8.380 nan 0.000 0.512 597 Y N 3.081 123.424 120.300 0.071 0.000 2.081 597 Y HA -0.171 4.379 4.550 0.000 0.000 0.280 597 Y C -0.659 175.280 175.900 0.066 0.000 1.163 597 Y CA 1.757 59.902 58.100 0.074 0.000 1.135 597 Y CB -0.978 37.520 38.460 0.064 0.000 0.970 597 Y HN 0.602 nan 8.280 nan 0.000 0.498 598 P HA -0.070 nan 4.420 nan 0.000 0.217 598 P C 0.754 178.108 177.300 0.089 0.000 1.151 598 P CA 2.017 65.194 63.100 0.128 0.000 0.828 598 P CB -0.015 31.745 31.700 0.100 0.000 0.788 599 A N 0.112 122.977 122.820 0.075 0.000 2.337 599 A HA 0.060 4.380 4.320 0.000 0.000 0.227 599 A C 0.104 177.714 177.584 0.043 0.000 1.259 599 A CA 0.014 52.079 52.037 0.048 0.000 0.870 599 A CB -1.372 17.649 19.000 0.035 0.000 0.927 599 A HN 0.243 nan 8.150 nan 0.000 0.497 600 D N 0.310 120.747 120.400 0.061 0.000 4.847 600 D HA -0.125 4.515 4.640 0.000 0.000 0.182 600 D C -0.231 176.082 176.300 0.021 0.000 1.235 600 D CA 1.280 55.312 54.000 0.055 0.000 0.808 600 D CB -1.662 39.205 40.800 0.111 0.000 1.100 600 D HN 0.561 nan 8.370 nan 0.000 0.586 601 V N -0.248 119.667 119.914 0.002 0.000 2.735 601 V HA 0.712 4.832 4.120 0.000 0.000 0.310 601 V C 0.481 176.571 176.094 -0.008 0.000 1.061 601 V CA -1.194 61.099 62.300 -0.011 0.000 0.913 601 V CB 2.306 34.128 31.823 -0.001 0.000 1.005 601 V HN 0.320 nan 8.190 nan 0.000 0.428 602 I N 4.079 124.640 120.570 -0.014 0.000 2.468 602 I HA 0.472 4.642 4.170 0.000 0.000 0.284 602 I C -1.446 174.681 176.117 0.015 0.000 1.038 602 I CA -0.412 60.903 61.300 0.025 0.000 1.083 602 I CB 1.713 39.731 38.000 0.031 0.000 1.223 602 I HN 0.798 nan 8.210 nan 0.000 0.443 603 Y N 7.577 127.853 120.300 -0.040 0.000 2.446 603 Y HA 0.684 5.234 4.550 0.000 0.000 0.345 603 Y C -1.204 174.725 175.900 0.047 0.000 0.984 603 Y CA -0.595 57.441 58.100 -0.107 0.000 1.058 603 Y CB 1.698 40.105 38.460 -0.088 0.000 1.220 603 Y HN 0.641 nan 8.280 nan 0.000 0.455 604 W N 5.873 126.822 121.300 -0.585 0.000 3.137 604 W HA 0.581 5.241 4.660 0.000 0.000 0.324 604 W C -2.450 173.674 176.519 -0.657 0.000 1.253 604 W CA -1.227 55.885 57.345 -0.389 0.000 1.183 604 W CB 1.146 30.466 29.460 -0.233 0.000 1.424 604 W HN 0.530 nan 8.180 nan 0.000 0.566 605 N N 3.083 121.771 118.700 -0.020 0.000 2.629 605 N HA 0.141 4.881 4.740 0.000 0.000 0.277 605 N C 0.435 175.852 175.510 -0.154 0.000 1.188 605 N CA -0.408 52.549 53.050 -0.154 0.000 0.835 605 N CB 1.202 39.662 38.487 -0.044 0.000 1.420 605 N HN 0.546 nan 8.380 nan 0.000 0.542 606 I N 1.941 122.230 120.570 -0.468 0.000 2.381 606 I HA -0.259 3.911 4.170 0.000 0.000 0.255 606 I C 2.338 178.277 176.117 -0.297 0.000 1.140 606 I CA 1.258 62.224 61.300 -0.556 0.000 1.404 606 I CB -1.563 35.764 38.000 -1.122 0.000 1.075 606 I HN 0.599 nan 8.210 nan 0.000 0.433 607 A N 0.944 123.641 122.820 -0.205 0.000 1.986 607 A HA -0.240 4.080 4.320 0.000 0.000 0.220 607 A C 2.154 179.783 177.584 0.075 0.000 1.171 607 A CA 1.534 53.650 52.037 0.131 0.000 0.640 607 A CB -0.695 18.438 19.000 0.221 0.000 0.811 607 A HN 0.431 nan 8.150 nan 0.000 0.451 608 K N -0.416 120.010 120.400 0.043 0.000 2.589 608 K HA -0.062 4.258 4.320 0.000 0.000 0.195 608 K C 0.808 177.436 176.600 0.046 0.000 1.040 608 K CA 1.233 57.556 56.287 0.059 0.000 0.950 608 K CB -0.488 32.059 32.500 0.078 0.000 0.781 608 K HN 0.897 nan 8.250 nan 0.000 0.486 609 I N -3.872 116.711 120.570 0.021 0.000 4.026 609 I HA 0.198 4.368 4.170 0.000 0.000 0.324 609 I C -1.082 175.020 176.117 -0.025 0.000 1.474 609 I CA -0.760 60.528 61.300 -0.020 0.000 1.107 609 I CB 0.364 38.298 38.000 -0.109 0.000 1.345 609 I HN -0.099 nan 8.210 nan 0.000 0.531 610 N N 2.750 121.474 118.700 0.041 0.000 2.708 610 N HA -0.131 4.609 4.740 0.000 0.000 0.255 610 N C -0.933 174.624 175.510 0.078 0.000 1.046 610 N CA 0.779 53.864 53.050 0.058 0.000 0.715 610 N CB -1.272 37.228 38.487 0.022 0.000 0.895 610 N HN 0.583 nan 8.380 nan 0.000 0.545 611 L N 0.743 122.077 121.223 0.184 0.000 2.471 611 L HA 0.243 4.583 4.340 0.000 0.000 0.263 611 L C 0.410 177.582 176.870 0.503 0.000 0.985 611 L CA -0.624 54.388 54.840 0.287 0.000 0.868 611 L CB 1.571 43.823 42.059 0.322 0.000 1.203 611 L HN 0.119 nan 8.230 nan 0.000 0.429 612 T N -1.630 113.098 114.554 0.290 0.000 2.900 612 T HA 0.045 4.395 4.350 0.000 0.000 0.307 612 T C 1.387 176.237 174.700 0.250 0.000 1.065 612 T CA -0.427 61.769 62.100 0.159 0.000 1.105 612 T CB 1.551 70.447 68.868 0.047 0.000 0.979 612 T HN 0.470 nan 8.240 nan 0.000 0.544 613 S N 1.307 116.934 115.700 -0.121 0.000 2.389 613 S HA -0.211 4.259 4.470 0.000 0.000 0.231 613 S C 2.027 176.841 174.600 0.357 0.000 1.052 613 S CA 1.824 60.115 58.200 0.151 0.000 1.053 613 S CB -0.571 62.535 63.200 -0.157 0.000 0.886 613 S HN 0.863 nan 8.310 nan 0.000 0.456 614 E N 1.092 121.374 120.200 0.137 0.000 2.197 614 E HA -0.185 4.165 4.350 0.000 0.000 0.205 614 E C 1.918 178.554 176.600 0.060 0.000 1.029 614 E CA 1.166 57.614 56.400 0.079 0.000 0.828 614 E CB -0.117 29.594 29.700 0.018 0.000 0.737 614 E HN 0.344 nan 8.360 nan 0.000 0.464 615 K N -0.363 120.069 120.400 0.053 0.000 2.365 615 K HA 0.004 4.324 4.320 0.000 0.000 0.199 615 K C -0.125 176.250 176.600 -0.375 0.000 1.045 615 K CA 0.420 56.574 56.287 -0.222 0.000 0.962 615 K CB 0.076 32.410 32.500 -0.276 0.000 0.759 615 K HN 0.155 nan 8.250 nan 0.000 0.469 616 F N 1.275 121.341 119.950 0.193 0.000 2.458 616 F HA 0.228 4.755 4.527 0.000 0.000 0.336 616 F C 0.527 176.285 175.800 -0.069 0.000 1.114 616 F CA -0.969 57.089 58.000 0.097 0.000 0.987 616 F CB 1.213 40.246 39.000 0.056 0.000 1.130 616 F HN -0.188 nan 8.300 nan 0.000 0.458 617 E N 3.703 123.944 120.200 0.069 0.000 2.261 617 E HA 0.330 4.680 4.350 0.000 0.000 0.308 617 E C -0.462 176.102 176.600 -0.061 0.000 1.400 617 E CA -0.160 56.237 56.400 -0.006 0.000 1.542 617 E CB 0.236 29.926 29.700 -0.016 0.000 1.369 617 E HN 0.495 nan 8.360 nan 0.000 0.493 618 V N -2.502 117.286 119.914 -0.209 0.000 3.230 618 V HA 0.311 4.431 4.120 0.000 0.000 0.302 618 V C -0.175 175.728 176.094 -0.318 0.000 1.421 618 V CA -0.923 61.216 62.300 -0.269 0.000 1.065 618 V CB 2.414 34.030 31.823 -0.346 0.000 1.097 618 V HN 0.147 nan 8.190 nan 0.000 0.460 619 Q N -0.509 119.204 119.800 -0.145 0.000 2.046 619 Q HA 0.300 4.640 4.340 0.000 0.000 0.226 619 Q C 0.119 176.217 176.000 0.164 0.000 0.755 619 Q CA 0.880 56.744 55.803 0.103 0.000 0.924 619 Q CB 1.475 30.267 28.738 0.090 0.000 1.188 619 Q HN 1.002 nan 8.270 nan 0.000 0.450 620 T N 0.662 115.239 114.554 0.039 0.000 2.909 620 T HA 0.744 5.094 4.350 0.000 0.000 0.299 620 T C -0.659 174.072 174.700 0.052 0.000 1.073 620 T CA -0.527 61.613 62.100 0.067 0.000 0.999 620 T CB 0.993 69.885 68.868 0.041 0.000 1.098 620 T HN 0.257 nan 8.240 nan 0.000 0.477 621 I N 0.053 120.684 120.570 0.101 0.000 3.467 621 I HA 0.847 5.017 4.170 0.000 0.000 0.314 621 I C -1.596 174.586 176.117 0.109 0.000 1.177 621 I CA -1.350 60.028 61.300 0.130 0.000 0.943 621 I CB 2.483 40.599 38.000 0.193 0.000 1.338 621 I HN 0.529 nan 8.210 nan 0.000 0.482 622 E N 1.564 121.817 120.200 0.089 0.000 2.246 622 E HA 0.558 4.908 4.350 0.000 0.000 0.266 622 E C -1.703 174.778 176.600 -0.199 0.000 0.880 622 E CA -0.602 55.752 56.400 -0.077 0.000 0.762 622 E CB 2.927 32.544 29.700 -0.137 0.000 1.180 622 E HN 0.391 nan 8.360 nan 0.000 0.416 623 L N 3.696 124.803 121.223 -0.194 0.000 2.296 623 L HA 0.455 4.795 4.340 0.000 0.000 0.286 623 L C -1.525 175.261 176.870 -0.140 0.000 1.023 623 L CA -0.320 54.498 54.840 -0.038 0.000 0.812 623 L CB 0.182 42.330 42.059 0.149 0.000 1.223 623 L HN 0.513 nan 8.230 nan 0.000 0.421 624 Y N 1.792 122.197 120.300 0.174 0.000 2.596 624 Y HA 0.829 5.379 4.550 0.000 0.000 0.326 624 Y C 0.281 176.205 175.900 0.039 0.000 1.167 624 Y CA -0.531 57.622 58.100 0.088 0.000 1.246 624 Y CB 2.017 40.498 38.460 0.034 0.000 1.347 624 Y HN 0.603 nan 8.280 nan 0.000 0.515 625 S N -0.950 114.801 115.700 0.085 0.000 2.714 625 S HA 0.185 4.655 4.470 0.000 0.000 0.297 625 S C -2.288 172.248 174.600 -0.106 0.000 0.993 625 S CA -1.268 56.898 58.200 -0.056 0.000 0.844 625 S CB 0.490 63.540 63.200 -0.250 0.000 1.043 625 S HN 0.502 nan 8.310 nan 0.000 0.457 626 D N 3.259 123.634 120.400 -0.042 0.000 2.312 626 D HA 0.521 5.161 4.640 0.000 0.000 0.252 626 D C -2.292 173.980 176.300 -0.046 0.000 1.150 626 D CA -0.657 53.326 54.000 -0.029 0.000 0.870 626 D CB 0.641 41.445 40.800 0.006 0.000 1.153 626 D HN 0.247 nan 8.370 nan 0.000 0.457 627 P HA 0.024 nan 4.420 nan 0.000 0.271 627 P C 0.586 177.897 177.300 0.019 0.000 1.233 627 P CA -0.216 62.873 63.100 -0.019 0.000 0.789 627 P CB 0.675 32.375 31.700 -0.001 0.000 0.951 628 T N -1.370 113.209 114.554 0.043 0.000 2.894 628 T HA 0.021 4.371 4.350 0.000 0.000 0.258 628 T C 0.403 175.132 174.700 0.048 0.000 1.043 628 T CA 1.264 63.394 62.100 0.051 0.000 1.141 628 T CB -0.298 68.611 68.868 0.068 0.000 0.873 628 T HN 0.464 nan 8.240 nan 0.000 0.449 629 D N 0.809 121.244 120.400 0.057 0.000 2.569 629 D HA 0.340 4.980 4.640 0.000 0.000 0.266 629 D C -0.245 176.076 176.300 0.034 0.000 1.164 629 D CA -0.546 53.485 54.000 0.051 0.000 1.071 629 D CB 0.651 41.497 40.800 0.078 0.000 1.183 629 D HN -0.100 nan 8.370 nan 0.000 0.613 630 D N -0.596 119.815 120.400 0.019 0.000 2.462 630 D HA 0.181 4.821 4.640 0.000 0.000 0.221 630 D C -0.713 175.566 176.300 -0.035 0.000 1.173 630 D CA 0.147 54.155 54.000 0.014 0.000 0.831 630 D CB 0.766 41.567 40.800 0.001 0.000 1.001 630 D HN -0.066 nan 8.370 nan 0.000 0.499 631 V N 2.364 122.232 119.914 -0.077 0.000 2.409 631 V HA 0.417 4.537 4.120 0.000 0.000 0.290 631 V C 0.012 175.832 176.094 -0.456 0.000 1.017 631 V CA -1.038 61.118 62.300 -0.239 0.000 0.841 631 V CB 1.797 33.481 31.823 -0.232 0.000 1.003 631 V HN 0.033 nan 8.190 nan 0.000 0.426 632 I N 1.685 122.005 120.570 -0.416 0.000 2.693 632 I HA 0.846 5.016 4.170 0.000 0.000 0.303 632 I C -1.327 174.486 176.117 -0.507 0.000 1.025 632 I CA -0.412 60.662 61.300 -0.377 0.000 1.086 632 I CB 2.104 40.077 38.000 -0.045 0.000 1.268 632 I HN 0.368 nan 8.210 nan 0.000 0.440 633 F N 1.878 121.864 119.950 0.061 0.000 2.561 633 F HA 0.724 5.251 4.527 0.000 0.000 0.321 633 F C 0.422 176.233 175.800 0.017 0.000 1.065 633 F CA -0.570 57.452 58.000 0.036 0.000 0.934 633 F CB 2.400 41.418 39.000 0.030 0.000 1.215 633 F HN 0.653 nan 8.300 nan 0.000 0.471 634 T N -0.923 113.755 114.554 0.206 0.000 2.942 634 T HA 0.842 5.192 4.350 0.000 0.000 0.289 634 T C -0.472 174.274 174.700 0.077 0.000 1.044 634 T CA -0.809 61.343 62.100 0.087 0.000 1.023 634 T CB 2.816 71.689 68.868 0.009 0.000 1.123 634 T HN 0.774 nan 8.240 nan 0.000 0.512 635 R N -1.038 119.470 120.500 0.013 0.000 3.380 635 R HA 0.286 4.626 4.340 0.000 0.000 0.260 635 R C -1.290 174.958 176.300 -0.087 0.000 1.074 635 R CA -0.807 55.281 56.100 -0.019 0.000 0.924 635 R CB 0.618 30.892 30.300 -0.043 0.000 1.514 635 R HN 0.636 nan 8.270 nan 0.000 0.417 636 D N 0.903 121.193 120.400 -0.184 0.000 2.433 636 D HA 0.117 4.757 4.640 0.000 0.000 0.274 636 D C 0.732 176.580 176.300 -0.753 0.000 1.344 636 D CA 2.010 55.766 54.000 -0.406 0.000 0.989 636 D CB 0.265 40.815 40.800 -0.417 0.000 1.116 636 D HN 0.763 nan 8.370 nan 0.000 0.533 637 G N 2.410 110.892 108.800 -0.531 0.000 2.189 637 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 637 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 637 G C 0.502 175.348 174.900 -0.091 0.000 0.975 637 G CA 0.439 45.328 45.100 -0.352 0.000 0.644 637 G HN 0.507 nan 8.290 nan 0.000 0.537 638 S N -0.400 115.221 115.700 -0.133 0.000 2.562 638 S HA 0.730 5.200 4.470 0.000 0.000 0.275 638 S C -0.294 174.182 174.600 -0.207 0.000 1.281 638 S CA -0.271 57.835 58.200 -0.157 0.000 1.045 638 S CB 2.131 65.255 63.200 -0.127 0.000 0.962 638 S HN 0.882 nan 8.310 nan 0.000 0.503 639 L N 3.155 124.180 121.223 -0.329 0.000 2.464 639 L HA 0.610 4.950 4.340 0.000 0.000 0.266 639 L C -1.369 175.373 176.870 -0.213 0.000 0.965 639 L CA -0.317 54.270 54.840 -0.421 0.000 0.833 639 L CB 1.412 43.037 42.059 -0.723 0.000 1.296 639 L HN 0.651 nan 8.230 nan 0.000 0.405 640 I N 4.794 125.278 120.570 -0.144 0.000 2.385 640 I HA 0.632 4.803 4.170 0.000 0.000 0.294 640 I C -0.706 175.438 176.117 0.044 0.000 0.988 640 I CA -0.574 60.689 61.300 -0.062 0.000 1.265 640 I CB 1.749 39.731 38.000 -0.029 0.000 1.388 640 I HN 0.421 nan 8.210 nan 0.000 0.480 641 V N 7.498 127.453 119.914 0.068 0.000 2.969 641 V HA 0.393 4.513 4.120 0.000 0.000 0.304 641 V C -1.841 174.257 176.094 0.007 0.000 1.192 641 V CA -0.589 61.771 62.300 0.101 0.000 0.962 641 V CB 2.165 33.962 31.823 -0.043 0.000 1.045 641 V HN 0.511 nan 8.190 nan 0.000 0.428 642 F N 5.478 125.139 119.950 -0.481 0.000 2.308 642 F HA 0.623 5.150 4.527 0.000 0.000 0.370 642 F C 0.371 175.967 175.800 -0.340 0.000 1.100 642 F CA -0.065 57.484 58.000 -0.751 0.000 1.108 642 F CB 0.969 38.905 39.000 -1.773 0.000 1.293 642 F HN 0.493 nan 8.300 nan 0.000 0.478 643 E N 5.120 125.011 120.200 -0.515 0.000 3.167 643 E HA 0.040 4.390 4.350 0.000 0.000 0.212 643 E C 0.131 176.389 176.600 -0.571 0.000 1.143 643 E CA -0.021 56.110 56.400 -0.449 0.000 1.002 643 E CB 0.868 30.402 29.700 -0.277 0.000 1.315 643 E HN 0.838 nan 8.360 nan 0.000 0.422 644 N N 1.283 119.464 118.700 -0.864 0.000 2.354 644 N HA -0.139 4.601 4.740 0.000 0.000 0.179 644 N C 1.014 176.287 175.510 -0.395 0.000 1.021 644 N CA 1.050 53.641 53.050 -0.766 0.000 0.887 644 N CB 0.404 38.377 38.487 -0.858 0.000 0.974 644 N HN 0.140 nan 8.380 nan 0.000 0.437 645 D N -0.173 120.053 120.400 -0.290 0.000 2.371 645 D HA -0.112 4.528 4.640 0.000 0.000 0.234 645 D C 1.243 177.431 176.300 -0.188 0.000 1.049 645 D CA 0.383 54.269 54.000 -0.190 0.000 0.907 645 D CB -0.002 40.722 40.800 -0.127 0.000 0.891 645 D HN 0.423 nan 8.370 nan 0.000 0.531 646 L N -1.663 119.415 121.223 -0.242 0.000 3.227 646 L HA 0.319 4.659 4.340 0.000 0.000 0.287 646 L C 0.028 176.725 176.870 -0.288 0.000 1.161 646 L CA -0.215 54.492 54.840 -0.222 0.000 1.048 646 L CB 0.773 42.713 42.059 -0.198 0.000 1.541 646 L HN -0.169 nan 8.230 nan 0.000 0.590 647 R N 0.640 120.918 120.500 -0.370 0.000 2.681 647 R HA 0.382 4.722 4.340 0.000 0.000 0.277 647 R C -2.367 173.640 176.300 -0.487 0.000 1.563 647 R CA -1.851 53.938 56.100 -0.519 0.000 1.673 647 R CB 0.270 30.207 30.300 -0.605 0.000 1.258 647 R HN 0.004 nan 8.270 nan 0.000 0.650 648 P HA -0.054 nan 4.420 nan 0.000 0.231 648 P C 0.264 177.444 177.300 -0.200 0.000 1.168 648 P CA 0.571 63.524 63.100 -0.245 0.000 0.779 648 P CB 0.274 31.865 31.700 -0.182 0.000 0.844 649 Q N -1.352 118.265 119.800 -0.306 0.000 2.439 649 Q HA -0.112 4.228 4.340 0.000 0.000 0.211 649 Q C 0.873 176.848 176.000 -0.041 0.000 0.978 649 Q CA 1.135 56.802 55.803 -0.227 0.000 0.897 649 Q CB -0.877 27.657 28.738 -0.340 0.000 0.956 649 Q HN 0.421 nan 8.270 nan 0.000 0.483 650 Y N 0.141 120.403 120.300 -0.062 0.000 2.555 650 Y HA 0.388 4.938 4.550 0.000 0.000 0.259 650 Y C 0.278 176.203 175.900 0.042 0.000 1.179 650 Y CA -0.777 57.316 58.100 -0.011 0.000 1.230 650 Y CB 0.949 39.388 38.460 -0.035 0.000 1.146 650 Y HN 0.077 nan 8.280 nan 0.000 0.526 651 L N 1.179 122.499 121.223 0.162 0.000 2.431 651 L HA 0.505 4.845 4.340 0.000 0.000 0.266 651 L C -0.794 176.130 176.870 0.090 0.000 0.978 651 L CA -0.468 54.467 54.840 0.159 0.000 0.822 651 L CB 2.479 44.667 42.059 0.215 0.000 1.310 651 L HN 0.010 nan 8.230 nan 0.000 0.409 652 T N 2.641 117.244 114.554 0.081 0.000 2.916 652 T HA 0.636 4.986 4.350 0.000 0.000 0.298 652 T C -0.761 173.969 174.700 0.049 0.000 1.031 652 T CA -0.575 61.554 62.100 0.049 0.000 0.993 652 T CB 1.477 70.365 68.868 0.034 0.000 1.045 652 T HN 0.385 nan 8.240 nan 0.000 0.454 653 I N 3.167 123.759 120.570 0.035 0.000 2.389 653 I HA 0.381 4.551 4.170 0.000 0.000 0.288 653 I C -0.857 175.274 176.117 0.024 0.000 0.999 653 I CA -0.913 60.406 61.300 0.031 0.000 1.129 653 I CB 1.676 39.689 38.000 0.021 0.000 1.288 653 I HN 0.653 nan 8.210 nan 0.000 0.444 654 D N 7.514 127.931 120.400 0.028 0.000 2.303 654 D HA 0.507 5.147 4.640 0.000 0.000 0.236 654 D C -0.403 175.930 176.300 0.054 0.000 1.068 654 D CA -0.376 53.640 54.000 0.027 0.000 0.830 654 D CB 2.314 43.119 40.800 0.009 0.000 1.109 654 D HN 0.115 nan 8.370 nan 0.000 0.496 655 L N 1.179 122.450 121.223 0.079 0.000 2.375 655 L HA 0.411 4.751 4.340 0.000 0.000 0.268 655 L C 0.511 177.497 176.870 0.193 0.000 1.058 655 L CA -0.372 54.567 54.840 0.165 0.000 0.803 655 L CB 0.854 43.021 42.059 0.181 0.000 1.212 655 L HN 0.323 nan 8.230 nan 0.000 0.451 656 E N 1.875 122.230 120.200 0.258 0.000 2.316 656 E HA 0.381 4.731 4.350 0.000 0.000 0.254 656 E C -2.641 173.945 176.600 -0.024 0.000 0.902 656 E CA -1.830 54.648 56.400 0.130 0.000 0.801 656 E CB 1.819 31.590 29.700 0.120 0.000 1.270 656 E HN 0.251 nan 8.360 nan 0.000 0.414 657 P HA 0.255 nan 4.420 nan 0.000 0.286 657 P C -0.940 176.175 177.300 -0.309 0.000 1.269 657 P CA -0.436 62.282 63.100 -0.637 0.000 0.787 657 P CB 0.652 32.152 31.700 -0.332 0.000 0.920 658 I N 1.787 122.158 120.570 -0.331 0.000 2.603 658 I HA 0.421 4.591 4.170 0.000 0.000 0.300 658 I C 1.062 177.110 176.117 -0.114 0.000 1.017 658 I CA -0.126 61.089 61.300 -0.143 0.000 1.098 658 I CB 1.603 39.546 38.000 -0.095 0.000 1.279 658 I HN 0.279 nan 8.210 nan 0.000 0.437 659 S N 2.286 117.952 115.700 -0.056 0.000 3.517 659 S HA 0.437 4.907 4.470 0.000 0.000 0.173 659 S C -1.015 173.574 174.600 -0.020 0.000 0.785 659 S CA 0.144 58.323 58.200 -0.035 0.000 0.932 659 S CB 0.398 63.584 63.200 -0.023 0.000 1.213 659 S HN 0.606 nan 8.310 nan 0.000 0.772 660 Q N 0.697 120.493 119.800 -0.007 0.000 3.335 660 Q HA 0.374 4.714 4.340 0.000 0.000 0.185 660 Q C -0.889 175.115 176.000 0.007 0.000 0.811 660 Q CA 0.060 55.861 55.803 -0.003 0.000 1.205 660 Q CB 1.220 29.954 28.738 -0.005 0.000 1.580 660 Q HN 0.358 nan 8.270 nan 0.000 0.587 661 L N -0.150 121.085 121.223 0.019 0.000 5.628 661 L HA 0.082 4.422 4.340 0.000 0.000 0.576 661 L C 0.338 177.242 176.870 0.056 0.000 0.620 661 L CA 0.748 55.604 54.840 0.027 0.000 2.455 661 L CB -0.166 41.894 42.059 0.000 0.000 2.059 661 L HN 0.762 nan 8.230 nan 0.000 0.569 662 E N 1.814 122.048 120.200 0.056 0.000 2.307 662 E HA -0.209 4.141 4.350 0.000 0.000 0.201 662 E C -0.651 176.055 176.600 0.177 0.000 1.379 662 E CA 0.930 57.375 56.400 0.076 0.000 1.078 662 E CB -0.473 29.278 29.700 0.085 0.000 1.080 662 E HN 0.518 nan 8.360 nan 0.000 0.716 663 H N -0.801 118.301 119.070 0.053 0.000 3.027 663 H HA -0.015 4.541 4.556 0.000 0.000 0.290 663 H C -1.357 174.067 175.328 0.161 0.000 1.190 663 H CA -0.074 56.030 56.048 0.094 0.000 1.637 663 H CB -0.052 29.747 29.762 0.062 0.000 2.214 663 H HN 0.406 nan 8.280 nan 0.000 0.451 664 H N 3.388 122.565 119.070 0.177 0.000 2.901 664 H HA 0.446 5.002 4.556 0.000 0.000 0.227 664 H C -0.254 175.233 175.328 0.265 0.000 1.390 664 H CA -0.181 55.974 56.048 0.177 0.000 1.120 664 H CB 0.343 30.152 29.762 0.079 0.000 2.131 664 H HN 0.725 nan 8.280 nan 0.000 0.549 665 H N 0.000 119.136 119.070 0.111 0.000 2.539 665 H HA 0.000 4.556 4.556 0.000 0.000 0.296 665 H CA 0.000 56.054 56.048 0.010 0.000 1.023 665 H CB 0.000 29.621 29.762 -0.235 0.000 1.292 665 H HN 0.000 nan 8.280 nan 0.000 0.496