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_L 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 1.359 176.091 174.700 0.054 0.000 1.126 343 T CA 2.042 64.155 62.100 0.021 0.000 1.105 343 T CB -0.563 68.301 68.868 -0.006 0.000 0.884 343 T HN 0.618 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 1.319 55.406 54.000 0.145 0.000 0.833 344 D CB -0.408 40.468 40.800 0.125 0.000 0.954 344 D HN 0.579 nan 8.370 nan 0.000 0.455 345 Y N 0.618 120.978 120.300 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 0.340 58.512 58.100 0.120 0.000 1.283 345 Y CB 0.252 38.704 38.460 -0.013 0.000 1.178 345 Y HN -0.185 nan 8.280 nan 0.000 0.515 346 D N -0.260 120.319 120.400 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 2.150 56.257 54.000 0.179 0.000 0.829 346 D CB -0.941 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 -1.002 113.538 114.554 -0.024 0.000 2.708 347 T HA -0.186 4.164 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 0.770 62.778 62.100 -0.154 0.000 1.146 347 T CB -0.892 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 1.732 121.557 119.950 -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 1.353 59.196 58.000 -0.261 0.000 1.182 348 F CB -1.352 37.362 39.000 -0.477 0.000 0.958 348 F HN -0.079 nan 8.300 nan 0.000 0.496 349 V N -0.562 119.344 119.914 -0.014 0.000 2.313 349 V HA -0.429 3.691 4.120 0.000 0.000 0.261 349 V C 2.397 178.573 176.094 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 1.370 59.604 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 0.779 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 -0.136 120.328 120.500 -0.060 0.000 2.339 352 R HA 0.018 4.358 4.340 0.000 0.000 0.199 352 R C 0.373 176.309 176.300 -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 -2.717 117.180 119.950 -0.089 0.000 3.022 353 F HA 0.229 4.756 4.527 0.000 0.000 0.351 353 F C 1.748 177.544 175.800 -0.007 0.000 1.170 353 F CA -0.424 57.552 58.000 -0.040 0.000 1.066 353 F CB 0.474 39.458 39.000 -0.028 0.000 1.297 353 F HN -0.063 nan 8.300 nan 0.000 0.519 354 G N 0.427 109.292 108.800 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 1.496 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 0.026 115.764 115.700 0.063 0.000 2.461 355 S HA 0.091 4.561 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 0.907 59.140 58.200 0.055 0.000 0.942 355 S CB -0.172 63.045 63.200 0.029 0.000 0.776 355 S HN 0.611 nan 8.310 nan 0.000 0.514 356 I N 0.374 121.019 120.570 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 -0.754 60.622 61.300 0.127 0.000 1.558 356 I CB -0.707 37.390 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 0.757 176.944 176.117 0.116 0.000 1.192 357 I CA 0.170 61.545 61.300 0.125 0.000 1.426 357 I CB 0.982 39.051 38.000 0.115 0.000 1.367 357 I HN 0.635 nan 8.210 nan 0.000 0.563 358 Q N 5.462 125.332 119.800 0.116 0.000 2.281 358 Q HA 0.539 4.879 4.340 0.000 0.000 0.215 358 Q C -0.061 176.023 176.000 0.140 0.000 0.867 358 Q CA -0.021 55.846 55.803 0.107 0.000 0.940 358 Q CB 0.679 29.467 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 -1.245 176.572 177.584 0.387 0.000 1.044 359 A CA -0.623 51.626 52.037 0.353 0.000 0.761 359 A CB 1.693 20.922 19.000 0.383 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 61.723 62.300 -0.041 0.000 0.882 360 V CB 1.177 33.015 31.823 0.026 0.000 1.002 360 V HN 1.179 nan 8.190 nan 0.000 0.424 361 Q N 2.338 121.803 119.800 -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 -0.477 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 2.628 117.148 114.554 -0.056 0.000 2.944 362 T HA 0.824 5.174 4.350 0.000 0.000 0.284 362 T C -0.714 174.092 174.700 0.177 0.000 1.010 362 T CA -0.327 61.773 62.100 0.000 0.000 1.025 362 T CB 0.531 69.376 68.868 -0.038 0.000 1.079 362 T HN 0.548 nan 8.240 nan 0.000 0.516 363 F N -1.847 118.120 119.950 0.028 0.000 2.799 363 F HA 0.644 5.171 4.527 0.000 0.000 0.316 363 F C -0.579 175.322 175.800 0.167 0.000 1.155 363 F CA -1.264 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 -0.961 113.763 114.554 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 0.419 0.000 1.019 364 T CA -0.485 61.764 62.100 0.248 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 1.372 122.005 120.400 0.388 0.000 2.381 365 D HA 0.329 4.969 4.640 0.000 0.000 0.235 365 D C -0.332 176.080 176.300 0.185 0.000 1.068 365 D CA -0.377 53.794 54.000 0.285 0.000 0.832 365 D CB 1.433 42.375 40.800 0.237 0.000 1.101 365 D HN 0.625 nan 8.370 nan 0.000 0.515 366 S N 2.505 118.281 115.700 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 0.094 58.348 58.200 0.089 0.000 1.112 366 S CB 1.102 64.337 63.200 0.059 0.000 1.018 366 S HN 0.750 nan 8.310 nan 0.000 0.511 367 T N 1.813 116.423 114.554 0.092 0.000 5.870 367 T HA -0.139 4.211 4.350 0.000 0.000 0.273 367 T C -0.530 174.244 174.700 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 67.437 68.868 0.071 0.000 0.566 367 T HN 0.526 nan 8.240 nan 0.000 0.311 368 K N 3.598 124.111 120.400 0.188 0.000 2.518 368 K HA 0.365 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 -1.826 54.644 56.287 0.305 0.000 1.189 368 K CB 0.987 33.705 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 0.720 63.862 63.100 0.069 0.000 0.765 369 P CB 1.194 32.913 31.700 0.032 0.000 0.823 370 G N 1.671 110.374 108.800 -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 -0.397 44.469 45.100 -0.390 0.000 0.621 370 G HN 0.503 nan 8.290 nan 0.000 0.506 371 Y N 1.568 121.744 120.300 -0.206 0.000 2.320 371 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 371 Y C 0.577 176.064 175.900 -0.688 0.000 1.055 371 Y CA -0.143 57.666 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 4.573 127.010 122.820 -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 2.863 122.522 119.950 -0.485 0.000 2.492 373 F HA 0.631 5.158 4.527 0.000 0.000 0.327 373 F C 0.417 175.931 175.800 -0.477 0.000 1.079 373 F CA -1.211 56.490 58.000 -0.497 0.000 0.967 373 F CB 1.726 40.339 39.000 -0.644 0.000 1.169 373 F HN 0.475 nan 8.300 nan 0.000 0.472 374 I N 0.886 121.394 120.570 -0.102 0.000 2.382 374 I HA 0.764 4.934 4.170 0.000 0.000 0.285 374 I C -0.603 175.529 176.117 0.024 0.000 1.007 374 I CA -0.968 60.290 61.300 -0.069 0.000 1.142 374 I CB 0.947 38.890 38.000 -0.095 0.000 1.289 374 I HN 0.636 nan 8.210 nan 0.000 0.453 375 A N 5.302 128.175 122.820 0.087 0.000 2.409 375 A HA 0.786 5.106 4.320 0.000 0.000 0.262 375 A C 0.180 177.840 177.584 0.127 0.000 1.113 375 A CA -0.187 51.943 52.037 0.154 0.000 0.790 375 A CB 0.450 19.621 19.000 0.285 0.000 1.046 375 A HN 1.194 nan 8.150 nan 0.000 0.496 376 A N 2.710 125.626 122.820 0.160 0.000 2.398 376 A HA 0.653 4.973 4.320 0.000 0.000 0.301 376 A C -0.371 177.334 177.584 0.202 0.000 1.041 376 A CA -0.682 51.460 52.037 0.176 0.000 0.711 376 A CB 1.050 20.106 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 -2.768 173.923 176.600 0.152 0.000 1.018 377 K CA -2.037 54.376 56.287 0.210 0.000 0.874 377 K CB 1.057 33.686 32.500 0.215 0.000 1.098 377 K HN 0.321 nan 8.250 nan 0.000 0.458 378 P HA -0.116 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 0.266 63.422 63.100 0.094 0.000 0.761 378 P CB 0.583 32.326 31.700 0.071 0.000 0.794 379 K N 1.155 121.598 120.400 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 1.309 57.629 56.287 0.056 0.000 0.942 379 K CB -0.498 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 0.541 116.261 115.700 0.034 0.000 3.812 380 S HA 0.555 5.025 4.470 0.000 0.000 0.195 380 S C 0.588 175.184 174.600 -0.007 0.000 1.460 380 S CA -0.535 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 0.747 nan 8.310 nan 0.000 0.490 381 G N 1.293 110.070 108.800 -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 0.469 nan 8.290 nan 0.000 0.586 382 L N -1.180 119.894 121.223 -0.248 0.000 2.541 382 L HA 0.443 4.783 4.340 0.000 0.000 0.187 382 L C 0.173 176.806 176.870 -0.395 0.000 1.098 382 L CA 0.219 54.745 54.840 -0.524 0.000 0.846 382 L CB 0.374 41.840 42.059 -0.988 0.000 1.151 382 L HN 0.464 nan 8.230 nan 0.000 0.492 383 Y N 0.310 120.671 120.300 0.101 0.000 2.328 383 Y HA 0.427 4.977 4.550 0.000 0.000 0.336 383 Y C -0.163 175.793 175.900 0.093 0.000 0.960 383 Y CA -1.141 57.034 58.100 0.126 0.000 1.134 383 Y CB 0.768 39.292 38.460 0.107 0.000 1.166 383 Y HN -0.102 nan 8.280 nan 0.000 0.464 384 L N 2.545 123.908 121.223 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 0.304 55.238 54.840 0.156 0.000 0.850 384 L CB 0.663 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 0.342 114.965 114.554 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 62.078 62.100 0.095 0.000 1.106 385 T CB 1.302 70.220 68.868 0.083 0.000 0.949 385 T HN 0.820 nan 8.240 nan 0.000 0.520 386 T N 3.210 117.800 114.554 0.060 0.000 2.918 386 T HA -0.115 4.235 4.350 0.000 0.000 0.271 386 T C 1.759 176.487 174.700 0.047 0.000 1.104 386 T CA 1.847 63.974 62.100 0.045 0.000 1.114 386 T CB -0.408 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 0.162 120.110 119.914 0.056 0.000 2.379 387 V HA 0.019 4.139 4.120 0.000 0.000 0.243 387 V C 2.438 178.584 176.094 0.087 0.000 1.035 387 V CA 1.865 64.203 62.300 0.063 0.000 1.035 387 V CB -0.566 31.293 31.823 0.060 0.000 0.673 387 V HN 0.526 nan 8.190 nan 0.000 0.457 388 Q N -0.389 119.470 119.800 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 28.696 28.738 0.119 0.000 0.910 388 Q HN 0.614 nan 8.270 nan 0.000 0.433 389 R N -0.165 120.372 120.500 0.062 0.000 2.140 389 R HA -0.024 4.316 4.340 0.000 0.000 0.213 389 R C 1.797 178.117 176.300 0.033 0.000 1.059 389 R CA 0.728 56.848 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 0.549 120.777 120.200 0.046 0.000 2.158 390 E HA -0.114 4.236 4.350 0.000 0.000 0.191 390 E C 1.066 177.697 176.600 0.051 0.000 0.982 390 E CA 0.757 57.179 56.400 0.038 0.000 0.823 390 E CB 0.145 29.862 29.700 0.029 0.000 0.766 390 E HN 0.281 nan 8.360 nan 0.000 0.468 391 D N 1.138 121.597 120.400 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 0.728 54.827 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 1.114 121.815 120.570 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 0.175 0.000 1.115 392 I CA 1.453 62.789 61.300 0.060 0.000 1.392 392 I CB -0.169 37.540 38.000 -0.485 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 1.252 177.901 176.600 0.081 0.000 1.050 393 K CA 1.588 57.911 56.287 0.061 0.000 0.942 393 K CB -0.246 32.264 32.500 0.018 0.000 0.724 393 K HN 0.488 nan 8.250 nan 0.000 0.446 394 N N -0.181 118.544 118.700 0.041 0.000 2.413 394 N HA -0.021 4.719 4.740 0.000 0.000 0.207 394 N C -0.241 175.172 175.510 -0.162 0.000 1.206 394 N CA -0.083 52.934 53.050 -0.056 0.000 0.832 394 N CB 0.275 38.695 38.487 -0.111 0.000 1.037 394 N HN 0.206 nan 8.380 nan 0.000 0.467 395 Y N -0.475 119.915 120.300 0.150 0.000 2.444 395 Y HA 0.235 4.785 4.550 0.000 0.000 0.249 395 Y C 1.578 177.585 175.900 0.178 0.000 1.134 395 Y CA -0.153 58.055 58.100 0.180 0.000 1.261 395 Y CB 0.326 38.943 38.460 0.261 0.000 1.143 395 Y HN 0.106 nan 8.280 nan 0.000 0.523 396 L N -0.140 121.239 121.223 0.259 0.000 2.141 396 L HA -0.200 4.140 4.340 0.000 0.000 0.209 396 L C 2.044 179.008 176.870 0.156 0.000 1.094 396 L CA 1.502 56.467 54.840 0.209 0.000 0.763 396 L CB -0.301 41.819 42.059 0.103 0.000 0.908 396 L HN 0.155 nan 8.230 nan 0.000 0.437 397 K N -0.326 120.132 120.400 0.096 0.000 2.103 397 K HA -0.165 4.155 4.320 0.000 0.000 0.204 397 K C 1.666 178.308 176.600 0.070 0.000 1.052 397 K CA 1.218 57.536 56.287 0.052 0.000 0.945 397 K CB -0.137 32.371 32.500 0.013 0.000 0.722 397 K HN 0.131 nan 8.250 nan 0.000 0.443 398 D N 0.460 120.931 120.400 0.118 0.000 2.108 398 D HA -0.205 4.436 4.640 0.000 0.000 0.190 398 D C 0.026 176.415 176.300 0.148 0.000 0.995 398 D CA 1.141 55.226 54.000 0.142 0.000 0.834 398 D CB -0.158 40.772 40.800 0.216 0.000 0.967 398 D HN 0.059 nan 8.370 nan 0.000 0.446 399 Y N 1.814 122.153 120.300 0.064 0.000 2.584 399 Y HA 0.103 4.653 4.550 0.000 0.000 0.351 399 Y C -0.289 175.623 175.900 0.021 0.000 1.030 399 Y CA -1.173 56.938 58.100 0.019 0.000 1.332 399 Y CB -0.464 37.992 38.460 -0.006 0.000 1.148 399 Y HN 0.007 nan 8.280 nan 0.000 0.528 400 N N 5.629 124.190 118.700 -0.233 0.000 2.414 400 N HA 0.159 4.899 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 0.045 53.004 53.050 -0.152 0.000 0.896 400 N CB 0.738 39.120 38.487 -0.175 0.000 1.093 400 N HN 0.539 nan 8.380 nan 0.000 0.480 401 L N 0.879 122.085 121.223 -0.029 0.000 2.493 401 L HA 0.610 4.950 4.340 0.000 0.000 0.265 401 L C 0.314 177.172 176.870 -0.021 0.000 0.954 401 L CA -0.504 54.326 54.840 -0.016 0.000 0.844 401 L CB 1.807 43.888 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 4.744 4.320 0.000 0.000 0.211 402 A C -1.531 176.030 177.584 -0.038 0.000 1.198 402 A CA 0.336 52.353 52.037 -0.033 0.000 0.657 402 A CB -1.402 17.577 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 0.202 177.463 177.300 -0.065 0.000 1.193 403 P CA -0.166 62.897 63.100 -0.061 0.000 0.770 403 P CB 0.130 31.788 31.700 -0.070 0.000 0.836 404 I N -0.251 120.274 120.570 -0.074 0.000 2.906 404 I HA 0.045 4.215 4.170 0.000 0.000 0.301 404 I C 0.005 176.063 176.117 -0.098 0.000 1.221 404 I CA 0.631 61.888 61.300 -0.072 0.000 1.435 404 I CB -1.177 36.786 38.000 -0.062 0.000 1.345 404 I HN 0.386 nan 8.210 nan 0.000 0.558 405 T N 4.654 119.154 114.554 -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 -1.458 60.573 62.100 -0.116 0.000 0.976 405 T CB 1.681 70.508 68.868 -0.068 0.000 0.970 405 T HN 0.766 nan 8.240 nan 0.000 0.438 406 P HA -0.163 nan 4.420 nan 0.000 0.257 406 P C -0.510 176.653 177.300 -0.229 0.000 1.084 406 P CA 0.329 63.248 63.100 -0.301 0.000 0.751 406 P CB -0.248 31.199 31.700 -0.421 0.000 0.645 407 S N 1.857 117.416 115.700 -0.235 0.000 2.442 407 S HA 0.590 5.060 4.470 0.000 0.000 0.297 407 S C 0.633 175.187 174.600 -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 0.576 nan 8.310 nan 0.000 0.478 408 I N 1.149 121.690 120.570 -0.048 0.000 2.612 408 I HA 0.820 4.990 4.170 0.000 0.000 0.295 408 I C -0.424 175.711 176.117 0.029 0.000 1.011 408 I CA -0.582 60.705 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 0.878 121.482 120.570 0.057 0.000 2.961 409 I HA 0.596 4.766 4.170 0.000 0.000 0.303 409 I C -0.791 175.391 176.117 0.109 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 2.966 118.745 115.700 0.132 0.000 2.565 410 S HA 0.634 5.104 4.470 0.000 0.000 0.274 410 S C -2.467 172.185 174.600 0.088 0.000 1.309 410 S CA -0.697 57.610 58.200 0.178 0.000 1.043 410 S CB 0.316 63.721 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 -0.526 176.495 177.300 -0.466 0.000 1.200 411 P CA -0.275 62.670 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 2.019 120.544 118.700 -0.292 0.000 2.448 412 N HA 0.065 4.806 4.740 0.000 0.000 0.250 412 N C -1.056 174.277 175.510 -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 0.257 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 0.619 176.316 175.900 -0.339 0.000 1.143 413 Y CA -0.375 57.533 58.100 -0.320 0.000 1.318 413 Y CB 0.870 39.006 38.460 -0.540 0.000 1.234 413 Y HN 0.233 nan 8.280 nan 0.000 0.522 414 L N 4.998 126.095 121.223 -0.211 0.000 2.313 414 L HA 0.488 4.828 4.340 0.000 0.000 0.283 414 L C -1.464 175.248 176.870 -0.263 0.000 1.013 414 L CA -0.609 54.160 54.840 -0.118 0.000 0.816 414 L CB 0.808 42.851 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 0.266 175.961 175.800 -0.174 0.000 1.079 415 F CA -0.761 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 2.908 123.498 120.570 0.034 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 -0.841 60.398 61.300 -0.103 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 5.339 125.704 120.400 -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 -0.078 56.219 56.287 0.017 0.000 0.909 417 K CB 0.703 33.209 32.500 0.009 0.000 1.123 417 K HN 0.540 nan 8.250 nan 0.000 0.473 418 T N 3.206 117.831 114.554 0.119 0.000 2.837 418 T HA 0.232 4.582 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 -0.565 61.605 62.100 0.116 0.000 1.049 418 T CB 0.693 69.658 68.868 0.161 0.000 0.947 418 T HN 0.359 nan 8.240 nan 0.000 0.472 419 N N 2.159 120.906 118.700 0.079 0.000 2.696 419 N HA 0.446 5.186 4.740 0.000 0.000 0.246 419 N C -1.232 174.315 175.510 0.061 0.000 1.057 419 N CA -0.484 52.602 53.050 0.060 0.000 0.867 419 N CB 0.488 38.999 38.487 0.040 0.000 1.141 419 N HN 0.407 nan 8.380 nan 0.000 0.517 420 L N 1.875 123.137 121.223 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 -0.105 54.771 54.840 0.060 0.000 0.802 420 L CB 0.777 42.874 42.059 0.065 0.000 1.175 420 L HN 0.291 nan 8.230 nan 0.000 0.448 421 K N 3.466 123.894 120.400 0.048 0.000 2.601 421 K HA 0.600 4.920 4.320 0.000 0.000 0.249 421 K C -1.767 174.871 176.600 0.063 0.000 0.966 421 K CA -0.540 55.777 56.287 0.050 0.000 0.827 421 K CB 2.121 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 1.956 121.915 119.914 0.076 0.000 2.487 422 V HA 0.413 4.533 4.120 0.000 0.000 0.298 422 V C -0.053 176.140 176.094 0.164 0.000 1.028 422 V CA -0.819 61.538 62.300 0.094 0.000 0.860 422 V CB 1.644 33.504 31.823 0.062 0.000 0.991 422 V HN 0.856 nan 8.190 nan 0.000 0.427 423 T N 3.526 118.180 114.554 0.167 0.000 2.795 423 T HA 0.744 5.094 4.350 0.000 0.000 0.282 423 T C -0.813 174.021 174.700 0.223 0.000 0.980 423 T CA -0.385 61.833 62.100 0.196 0.000 1.012 423 T CB 0.980 69.943 68.868 0.159 0.000 0.936 423 T HN 0.751 nan 8.240 nan 0.000 0.457 424 Y N 1.678 122.011 120.300 0.054 0.000 2.605 424 Y HA 0.833 5.383 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 -2.158 55.971 58.100 0.050 0.000 1.065 424 Y CB 0.951 39.445 38.460 0.057 0.000 1.288 424 Y HN 0.856 nan 8.280 nan 0.000 0.481 425 A N 3.270 126.106 122.820 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 -0.635 51.367 52.037 -0.057 0.000 0.850 425 A CB -0.142 18.877 19.000 0.030 0.000 1.118 425 A HN 1.069 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 2.562 57.372 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 0.960 nan 8.230 nan 0.000 0.433 427 N N -0.339 118.378 118.700 0.027 0.000 2.060 427 N HA -0.224 4.516 4.740 0.000 0.000 0.195 427 N C 1.131 176.679 175.510 0.063 0.000 1.028 427 N CA 1.164 54.237 53.050 0.038 0.000 0.861 427 N CB -0.186 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 0.419 120.871 120.400 0.088 0.000 2.458 428 K HA 0.185 4.505 4.320 0.000 0.000 0.194 428 K C -0.101 176.587 176.600 0.146 0.000 1.024 428 K CA -0.015 56.335 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 2.423 123.753 121.223 0.179 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 1.408 43.684 42.059 0.363 0.000 1.218 429 L HN 0.014 nan 8.230 nan 0.000 0.424 430 Q N 2.474 122.297 119.800 0.040 0.000 2.033 430 Q HA -0.021 4.319 4.340 0.000 0.000 0.196 430 Q C 0.304 176.243 176.000 -0.101 0.000 0.970 430 Q CA 1.128 56.901 55.803 -0.051 0.000 0.828 430 Q CB 0.341 29.008 28.738 -0.119 0.000 0.895 430 Q HN 0.672 nan 8.270 nan 0.000 0.440 431 E N 0.704 120.775 120.200 -0.215 0.000 2.869 431 E HA 0.159 4.509 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 -0.203 56.053 56.400 -0.239 0.000 1.065 431 E CB 0.377 29.630 29.700 -0.744 0.000 1.215 431 E HN -0.015 nan 8.360 nan 0.000 0.659 432 S N -0.493 115.251 115.700 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 -0.112 58.160 58.200 0.120 0.000 1.015 432 S CB 0.441 63.707 63.200 0.111 0.000 0.912 432 S HN 0.457 nan 8.310 nan 0.000 0.541 433 E N 0.766 121.020 120.200 0.090 0.000 2.085 433 E HA -0.228 4.122 4.350 0.000 0.000 0.194 433 E C 1.974 178.594 176.600 0.035 0.000 0.994 433 E CA 1.481 57.893 56.400 0.019 0.000 0.801 433 E CB -0.126 29.591 29.700 0.029 0.000 0.743 433 E HN 0.707 nan 8.360 nan 0.000 0.453 434 Q N 0.095 119.938 119.800 0.071 0.000 2.181 434 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 434 Q C 1.620 177.676 176.000 0.094 0.000 0.980 434 Q CA 1.863 57.705 55.803 0.065 0.000 0.862 434 Q CB -0.443 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 -0.180 121.101 121.300 -0.032 0.000 2.380 435 W HA -0.121 4.539 4.660 0.000 0.000 0.317 435 W C 1.712 178.206 176.519 -0.040 0.000 1.196 435 W CA 1.223 58.552 57.345 -0.027 0.000 1.307 435 W CB -0.602 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 1.323 122.538 121.223 -0.013 0.000 1.991 436 L HA -0.319 4.021 4.340 0.000 0.000 0.221 436 L C 2.198 178.862 176.870 -0.343 0.000 1.079 436 L CA 2.722 57.380 54.840 -0.302 0.000 0.778 436 L CB -1.276 40.679 42.059 -0.173 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 -0.181 0.000 1.036 437 E CA 1.448 57.761 56.400 -0.145 0.000 0.849 437 E CB -0.551 29.104 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 1.402 46.375 45.100 -0.212 0.000 0.766 438 G HN 0.170 nan 8.290 nan 0.000 0.583 439 Q N 0.382 119.859 119.800 -0.539 0.000 2.170 439 Q HA -0.062 4.278 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 1.684 57.160 55.803 -0.545 0.000 0.858 439 Q CB -0.290 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 2.100 178.187 176.117 -0.051 0.000 1.112 440 I CA 0.721 61.954 61.300 -0.112 0.000 1.438 440 I CB -0.470 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 2.027 122.577 120.570 -0.034 0.000 2.657 441 I HA -0.285 3.885 4.170 0.000 0.000 0.261 441 I C 1.637 177.808 176.117 0.089 0.000 1.212 441 I CA 1.605 62.942 61.300 0.061 0.000 1.453 441 I CB -0.303 37.753 38.000 0.093 0.000 1.092 441 I HN 0.266 nan 8.210 nan 0.000 0.452 442 D N 0.852 121.263 120.400 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 0.769 54.794 54.000 0.043 0.000 0.837 442 D CB -0.090 40.709 40.800 -0.001 0.000 0.989 442 D HN 0.199 nan 8.370 nan 0.000 0.469 443 K N 0.854 121.281 120.400 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 0.421 56.784 56.287 0.125 0.000 0.928 443 K CB -0.581 31.988 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 2.175 178.196 176.117 -0.160 0.000 1.085 444 I CA 1.678 62.870 61.300 -0.180 0.000 1.347 444 I CB -0.346 37.331 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 -0.102 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 0.303 0.000 0.967 445 D HN -0.039 nan 8.370 nan 0.000 0.464 446 R N -0.652 119.903 120.500 0.092 0.000 2.152 446 R HA -0.169 4.172 4.340 0.000 0.000 0.232 446 R C 1.919 178.224 176.300 0.008 0.000 1.117 446 R CA 0.871 57.033 56.100 0.104 0.000 0.981 446 R CB -0.541 29.872 30.300 0.189 0.000 0.870 446 R HN 0.403 nan 8.270 nan 0.000 0.451 447 Y N -0.281 119.776 120.300 -0.405 0.000 2.243 447 Y HA -0.164 4.386 4.550 0.000 0.000 0.293 447 Y C 1.618 177.297 175.900 -0.369 0.000 1.124 447 Y CA 1.141 58.701 58.100 -0.900 0.000 1.159 447 Y CB -0.683 36.823 38.460 -1.590 0.000 1.008 447 Y HN -0.036 nan 8.280 nan 0.000 0.527 448 Y N 0.918 120.918 120.300 -0.500 0.000 2.145 448 Y HA -0.258 4.292 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 2.727 60.589 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 -1.931 112.646 114.554 0.039 0.000 2.684 449 T HA -0.215 4.135 4.350 0.000 0.000 0.267 449 T C 1.633 176.310 174.700 -0.039 0.000 1.036 449 T CA 1.754 63.866 62.100 0.020 0.000 1.148 449 T CB -0.461 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 1.061 121.221 120.200 -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 1.380 57.753 56.400 -0.045 0.000 0.800 450 E CB -0.008 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 -1.167 119.072 120.400 -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 -0.352 0.000 1.075 451 D CA 0.232 54.071 54.000 -0.268 0.000 0.851 451 D CB 1.084 41.772 40.800 -0.187 0.000 0.976 451 D HN -0.004 nan 8.370 nan 0.000 0.505 452 V N 0.267 119.913 119.914 -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 0.296 31.754 31.823 -0.608 0.000 0.995 452 V HN -0.005 nan 8.190 nan 0.000 0.484 453 E N 1.759 121.894 120.200 -0.107 0.000 1.774 453 E HA 0.440 4.790 4.350 0.000 0.000 0.265 453 E C -0.900 175.649 176.600 -0.086 0.000 1.207 453 E CA 0.332 56.701 56.400 -0.052 0.000 1.054 453 E CB -0.035 29.682 29.700 0.028 0.000 1.074 453 E HN 0.453 nan 8.360 nan 0.000 0.433 454 I N 1.085 121.566 120.570 -0.148 0.000 2.793 454 I HA 0.136 4.306 4.170 0.000 0.000 0.295 454 I C -0.826 175.209 176.117 -0.137 0.000 1.610 454 I CA -0.904 60.349 61.300 -0.078 0.000 0.986 454 I CB 1.550 39.543 38.000 -0.012 0.000 1.402 454 I HN 0.181 nan 8.210 nan 0.000 0.500 455 F N 5.104 125.057 119.950 0.006 0.000 2.467 455 F HA 0.252 4.779 4.527 0.000 0.000 0.362 455 F C 1.368 177.171 175.800 0.006 0.000 1.090 455 F CA 0.448 58.448 58.000 -0.001 0.000 1.202 455 F CB 0.270 39.273 39.000 0.005 0.000 1.113 455 F HN 0.539 nan 8.300 nan 0.000 0.541 456 N N -0.169 118.612 118.700 0.135 0.000 2.900 456 N HA -0.239 4.501 4.740 0.000 0.000 0.240 456 N C 0.285 175.849 175.510 0.090 0.000 0.953 456 N CA 0.943 54.059 53.050 0.109 0.000 0.950 456 N CB -1.089 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 0.026 115.756 115.700 0.050 0.000 2.608 457 S HA 0.532 5.002 4.470 0.000 0.000 0.261 457 S C 0.496 175.100 174.600 0.006 0.000 1.314 457 S CA 0.190 58.403 58.200 0.022 0.000 0.992 457 S CB 0.887 64.073 63.200 -0.023 0.000 0.935 457 S HN 0.437 nan 8.310 nan 0.000 0.564 458 S N 1.250 116.937 115.700 -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 -0.058 0.000 0.863 458 S CB 1.083 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 1.713 121.520 119.950 -0.238 0.000 2.411 459 F HA 0.672 5.199 4.527 0.000 0.000 0.350 459 F C -0.014 175.687 175.800 -0.164 0.000 1.114 459 F CA -0.476 57.397 58.000 -0.211 0.000 1.135 459 F CB 0.670 39.546 39.000 -0.206 0.000 1.120 459 F HN 0.877 nan 8.300 nan 0.000 0.495 460 A N 7.510 129.911 122.820 -0.699 0.000 2.323 460 A HA 0.274 4.594 4.320 0.000 0.000 0.305 460 A C 1.086 178.170 177.584 -0.832 0.000 1.275 460 A CA -0.725 50.973 52.037 -0.564 0.000 0.804 460 A CB 0.764 19.579 19.000 -0.308 0.000 1.152 460 A HN 0.972 nan 8.150 nan 0.000 0.487 461 K N 1.748 121.768 120.400 -0.633 0.000 2.160 461 K HA -0.197 4.123 4.320 0.000 0.000 0.206 461 K C 1.607 178.023 176.600 -0.307 0.000 1.047 461 K CA 2.264 58.323 56.287 -0.379 0.000 0.930 461 K CB -0.052 32.446 32.500 -0.002 0.000 0.720 461 K HN 0.757 nan 8.250 nan 0.000 0.450 462 S N 0.425 115.969 115.700 -0.261 0.000 2.423 462 S HA -0.110 4.360 4.470 0.000 0.000 0.231 462 S C 1.873 176.317 174.600 -0.259 0.000 1.014 462 S CA 1.064 59.145 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 0.324 nan 8.310 nan 0.000 0.495 463 K N 1.421 121.581 120.400 -0.399 0.000 2.021 463 K HA 0.094 4.414 4.320 0.000 0.000 0.205 463 K C 2.440 178.669 176.600 -0.618 0.000 1.047 463 K CA 1.314 57.316 56.287 -0.476 0.000 0.943 463 K CB -0.293 31.867 32.500 -0.568 0.000 0.725 463 K HN 0.585 nan 8.250 nan 0.000 0.439 464 M N 0.015 119.042 119.600 -0.955 0.000 2.213 464 M HA -0.101 4.379 4.480 0.000 0.000 0.263 464 M C 1.468 177.618 176.300 -0.249 0.000 1.062 464 M CA 1.611 56.456 55.300 -0.757 0.000 1.105 464 M CB -0.300 32.001 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 1.907 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 -2.556 111.928 114.554 -0.116 0.000 2.915 466 T HA -0.209 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 0.945 62.976 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 1.141 121.307 120.300 -0.223 0.000 2.133 467 Y HA -0.027 4.523 4.550 0.000 0.000 0.287 467 Y C 2.867 178.693 175.900 -0.122 0.000 1.134 467 Y CA 1.342 59.344 58.100 -0.164 0.000 1.133 467 Y CB -0.435 37.921 38.460 -0.173 0.000 0.987 467 Y HN 0.044 nan 8.280 nan 0.000 0.502 468 V N 0.269 120.210 119.914 0.044 0.000 2.252 468 V HA -0.367 3.753 4.120 0.000 0.000 0.249 468 V C 1.783 177.856 176.094 -0.036 0.000 1.056 468 V CA 2.239 64.536 62.300 -0.004 0.000 1.022 468 V CB -0.714 31.104 31.823 -0.008 0.000 0.641 468 V HN 0.376 nan 8.190 nan 0.000 0.445 469 D N -0.237 120.135 120.400 -0.047 0.000 2.203 469 D HA -0.202 4.438 4.640 0.000 0.000 0.199 469 D C 1.838 178.078 176.300 -0.100 0.000 0.997 469 D CA 1.630 55.594 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 0.448 54.338 54.000 -0.184 0.000 0.880 470 D CB 0.014 40.670 40.800 -0.240 0.000 0.911 470 D HN 0.089 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 0.647 178.171 177.584 -0.100 0.000 1.153 471 A CA 0.688 52.663 52.037 -0.102 0.000 0.692 471 A CB 0.066 19.006 19.000 -0.101 0.000 0.799 471 A HN 0.286 nan 8.150 nan 0.000 0.458 472 D N -4.796 115.546 120.400 -0.096 0.000 2.622 472 D HA 0.428 5.068 4.640 0.000 0.000 0.255 472 D C -0.334 175.923 176.300 -0.071 0.000 1.246 472 D CA -0.578 53.421 54.000 -0.002 0.000 0.795 472 D CB 0.693 41.530 40.800 0.061 0.000 1.369 472 D HN 0.118 nan 8.370 nan 0.000 0.425 473 H N -0.490 118.626 119.070 0.076 0.000 2.536 473 H HA 0.243 4.799 4.556 0.000 0.000 0.276 473 H C 0.772 176.141 175.328 0.069 0.000 1.019 473 H CA 0.568 56.651 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 -0.141 115.649 115.700 0.151 0.000 2.819 474 S HA 0.120 4.590 4.470 0.000 0.000 0.249 474 S C -0.232 174.467 174.600 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 63.535 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 1.255 177.387 176.094 0.065 0.000 1.107 475 V CA -0.210 62.148 62.300 0.096 0.000 0.913 475 V CB 0.158 32.000 31.823 0.032 0.000 1.153 475 V HN 0.531 nan 8.190 nan 0.000 0.469 476 I N 2.584 123.204 120.570 0.083 0.000 2.335 476 I HA -0.023 4.147 4.170 0.000 0.000 0.251 476 I C 1.229 177.363 176.117 0.027 0.000 1.129 476 I CA 1.682 63.010 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 -0.472 108.351 108.800 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 -1.133 173.792 174.900 0.043 0.000 1.627 477 G CA -0.113 45.003 45.100 0.026 0.000 0.893 477 G HN 0.125 nan 8.290 nan 0.000 0.648 478 S N -0.167 115.550 115.700 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 -0.406 115.318 115.700 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 -0.563 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 2.266 nan 8.310 nan 0.000 0.493 480 A N 0.041 122.887 122.820 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 1.147 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 2.621 117.212 114.554 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 69.292 68.868 0.037 0.000 0.970 481 T HN 1.036 nan 8.240 nan 0.000 0.438 482 I N 0.994 121.600 120.570 0.060 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 60.412 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 3.065 122.865 119.800 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 3.226 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 1.780 121.342 119.600 -0.063 0.000 2.238 484 M HA 0.450 4.930 4.480 0.000 0.000 0.350 484 M C -1.077 175.235 176.300 0.019 0.000 1.138 484 M CA -0.763 54.492 55.300 -0.074 0.000 1.040 484 M CB 1.632 34.093 32.600 -0.232 0.000 1.639 484 M HN 0.247 nan 8.290 nan 0.000 0.451 485 V N 3.048 122.985 119.914 0.038 0.000 2.407 485 V HA 0.497 4.617 4.120 0.000 0.000 0.291 485 V C -0.498 175.703 176.094 0.178 0.000 1.018 485 V CA -0.780 61.504 62.300 -0.027 0.000 0.842 485 V CB 1.442 33.041 31.823 -0.373 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 -0.174 176.174 176.300 0.080 0.000 0.984 486 R CA -0.209 55.956 56.100 0.109 0.000 0.861 486 R CB 1.047 31.285 30.300 -0.103 0.000 1.104 486 R HN 0.762 nan 8.270 nan 0.000 0.451 487 E N 2.887 123.193 120.200 0.176 0.000 2.089 487 E HA 0.166 4.516 4.350 0.000 0.000 0.284 487 E C -0.688 175.973 176.600 0.101 0.000 1.023 487 E CA -0.492 56.002 56.400 0.156 0.000 0.819 487 E CB 1.350 31.216 29.700 0.277 0.000 1.076 487 E HN 0.247 nan 8.360 nan 0.000 0.396 488 V N 4.593 124.549 119.914 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 1.245 33.124 31.823 0.095 0.000 0.989 488 V HN 0.748 nan 8.190 nan 0.000 0.475 489 Q N 2.994 122.795 119.800 0.001 0.000 2.046 489 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 489 Q C 0.718 176.726 176.000 0.013 0.000 0.975 489 Q CA 1.224 57.023 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 -0.308 118.383 118.700 -0.015 0.000 2.399 490 N HA 0.102 4.842 4.740 0.000 0.000 0.284 490 N C 0.168 175.679 175.510 0.002 0.000 1.025 490 N CA -0.394 52.657 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 3.107 123.038 119.950 -0.031 0.000 2.325 491 F HA 0.115 4.642 4.527 0.000 0.000 0.299 491 F C 1.387 177.242 175.800 0.092 0.000 1.090 491 F CA 0.436 58.428 58.000 -0.013 0.000 1.392 491 F CB -0.620 38.185 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 1.296 58.749 58.100 -1.078 0.000 1.161 492 Y CB -0.012 37.798 38.460 -1.083 0.000 0.997 492 Y HN 0.198 nan 8.280 nan 0.000 0.522 493 K N -0.913 119.268 120.400 -0.365 0.000 2.523 493 K HA 0.389 4.709 4.320 0.000 0.000 0.257 493 K C -0.548 175.549 176.600 -0.838 0.000 0.932 493 K CA -0.521 55.393 56.287 -0.622 0.000 0.812 493 K CB 1.415 33.707 32.500 -0.348 0.000 1.326 493 K HN -0.042 nan 8.250 nan 0.000 0.433 494 T N -0.153 113.602 114.554 -1.331 0.000 2.734 494 T HA 0.195 4.545 4.350 0.000 0.000 0.314 494 T C -2.163 172.176 174.700 -0.600 0.000 1.057 494 T CA -1.055 60.396 62.100 -1.081 0.000 1.047 494 T CB -0.201 67.969 68.868 -1.163 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 1.556 121.738 120.200 -0.030 0.000 2.200 496 E HA -0.317 4.033 4.350 0.000 0.000 0.211 496 E C 1.376 178.020 176.600 0.073 0.000 1.048 496 E CA 2.646 59.075 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 1.130 123.960 122.820 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 1.322 53.361 52.037 0.003 0.000 0.627 497 A CB -0.194 18.791 19.000 -0.024 0.000 1.060 497 A HN 0.561 nan 8.150 nan 0.000 0.487 498 G N -1.709 107.073 108.800 -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 -1.736 173.068 174.900 -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 0.330 120.778 120.570 -0.203 0.000 2.433 499 I HA 0.809 4.979 4.170 0.000 0.000 0.292 499 I C -0.350 175.633 176.117 -0.222 0.000 1.001 499 I CA -1.178 59.976 61.300 -0.243 0.000 1.119 499 I CB 1.461 39.272 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 -0.230 0.000 2.435 500 K HA 0.425 4.745 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 -0.595 55.586 56.287 -0.178 0.000 0.820 500 K CB 1.350 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 0.841 121.139 120.300 -0.004 0.000 2.462 501 Y HA 0.095 4.645 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 -0.071 58.034 58.100 0.009 0.000 1.283 501 Y CB 0.162 38.638 38.460 0.027 0.000 1.090 501 Y HN 0.762 nan 8.280 nan 0.000 0.526 502 N N 0.795 119.582 118.700 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 1.056 54.178 53.050 0.120 0.000 0.739 502 N CB -1.516 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 -0.174 118.651 118.700 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 39.941 38.487 0.188 0.000 1.586 503 N HN -0.057 nan 8.380 nan 0.000 0.491 504 Q N 1.855 121.739 119.800 0.140 0.000 2.295 504 Q HA 0.424 4.764 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 -0.246 55.634 55.803 0.127 0.000 0.923 504 Q CB 0.424 29.235 28.738 0.121 0.000 1.185 504 Q HN 0.569 nan 8.270 nan 0.000 0.410 505 I N -0.546 120.091 120.570 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 -1.077 60.273 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 0.886 121.368 120.400 0.137 0.000 2.209 506 K HA 0.302 4.622 4.320 0.000 0.000 0.238 506 K C -0.928 175.768 176.600 0.160 0.000 1.028 506 K CA -0.752 55.598 56.287 0.105 0.000 0.935 506 K CB 0.335 32.865 32.500 0.051 0.000 1.162 506 K HN 0.515 nan 8.250 nan 0.000 0.485 507 D N 0.450 120.850 120.400 -0.000 0.000 2.382 507 D HA 0.106 4.746 4.640 0.000 0.000 0.245 507 D C 0.092 176.455 176.300 0.105 0.000 1.120 507 D CA 0.508 54.479 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 0.137 120.758 120.500 0.202 0.000 4.010 508 R HA -0.256 4.084 4.340 0.000 0.000 0.409 508 R C 1.540 177.933 176.300 0.155 0.000 1.120 508 R CA 1.154 57.360 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 0.230 116.035 115.700 0.174 0.000 2.355 509 S HA 0.012 4.482 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 0.745 59.020 58.200 0.124 0.000 0.993 509 S CB 0.040 63.310 63.200 0.118 0.000 0.859 509 S HN 0.374 nan 8.310 nan 0.000 0.453 510 M N 2.736 122.420 119.600 0.140 0.000 2.390 510 M HA 0.035 4.515 4.480 0.000 0.000 0.353 510 M C -0.937 175.439 176.300 0.128 0.000 1.623 510 M CA 0.725 56.114 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 3.668 123.966 120.200 0.163 0.000 2.343 511 E HA 0.401 4.751 4.350 0.000 0.000 0.286 511 E C -1.195 175.541 176.600 0.227 0.000 0.915 511 E CA -0.938 55.545 56.400 0.137 0.000 0.784 511 E CB 0.938 30.708 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 0.376 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 -0.151 118.728 118.700 0.299 0.000 2.374 513 N HA 0.397 5.137 4.740 0.000 0.000 0.284 513 N C -0.364 175.178 175.510 0.053 0.000 1.280 513 N CA -0.321 52.859 53.050 0.218 0.000 0.963 513 N CB -0.318 38.340 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 61.138 62.100 -0.191 0.000 1.060 514 T CB -0.085 68.700 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 -0.275 175.565 175.800 0.067 0.000 1.094 515 F CA -1.395 56.609 58.000 0.007 0.000 0.923 515 F CB 1.141 40.100 39.000 -0.069 0.000 1.230 515 F HN 0.505 nan 8.300 nan 0.000 0.450 516 S N 2.974 118.825 115.700 0.251 0.000 2.516 516 S HA 0.248 4.718 4.470 0.000 0.000 0.282 516 S C -0.796 173.966 174.600 0.269 0.000 1.286 516 S CA -0.365 57.931 58.200 0.160 0.000 1.066 516 S CB 0.171 63.402 63.200 0.052 0.000 0.884 516 S HN 0.557 nan 8.310 nan 0.000 0.491 517 F N 3.342 123.298 119.950 0.010 0.000 2.422 517 F HA 0.523 5.050 4.527 0.000 0.000 0.333 517 F C -0.083 175.506 175.800 -0.352 0.000 1.095 517 F CA -1.240 56.686 58.000 -0.123 0.000 1.038 517 F CB 0.913 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 2.987 120.909 118.700 -1.297 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 1.184 39.335 38.487 -0.560 0.000 1.122 518 N HN 0.757 nan 8.380 nan 0.000 0.510 519 S N 2.716 117.733 115.700 -1.138 0.000 2.363 519 S HA -0.000 4.470 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 1.383 59.235 58.200 -0.579 0.000 1.043 519 S CB -0.543 62.573 63.200 -0.140 0.000 0.986 519 S HN 0.787 nan 8.310 nan 0.000 0.423 520 G N 0.428 109.094 108.800 -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 -0.075 0.000 0.999 520 G CA -0.315 44.702 45.100 -0.139 0.000 0.723 520 G HN 0.643 nan 8.290 nan 0.000 0.491 521 R N 0.912 121.381 120.500 -0.051 0.000 2.560 521 R HA 0.586 4.926 4.340 0.000 0.000 0.270 521 R C 0.540 176.825 176.300 -0.026 0.000 1.074 521 R CA -0.357 55.732 56.100 -0.018 0.000 1.140 521 R CB 0.721 31.030 30.300 0.015 0.000 1.073 521 R HN 0.232 nan 8.270 nan 0.000 0.527 522 K N 1.082 121.473 120.400 -0.014 0.000 2.098 522 K HA 0.148 4.468 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 -0.436 55.842 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 2.127 122.037 119.914 -0.007 0.000 3.431 523 V HA -0.006 4.114 4.120 0.000 0.000 0.253 523 V C -0.141 175.954 176.094 0.001 0.000 1.184 523 V CA 0.151 62.451 62.300 0.001 0.000 1.104 523 V CB -0.016 31.806 31.823 -0.001 0.000 0.799 523 V HN 0.642 nan 8.190 nan 0.000 0.462 524 V N 3.582 123.495 119.914 -0.003 0.000 5.842 524 V HA -0.167 3.953 4.120 0.000 0.000 0.251 524 V C -0.526 175.568 176.094 -0.001 0.000 0.667 524 V CA 1.120 63.419 62.300 -0.002 0.000 0.844 524 V CB -1.929 29.895 31.823 0.000 0.000 0.924 524 V HN 1.020 nan 8.190 nan 0.000 0.443 525 N N 3.101 121.799 118.700 -0.003 0.000 2.540 525 N HA 0.509 5.249 4.740 0.000 0.000 0.275 525 N C -1.979 173.529 175.510 -0.003 0.000 1.053 525 N CA -2.654 50.395 53.050 -0.002 0.000 0.876 525 N CB 2.258 40.744 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 0.849 63.947 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 -1.529 118.869 120.400 -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 -0.871 113.680 114.554 -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 1.768 110.564 108.800 -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 0.141 175.036 174.900 -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 0.584 121.802 121.223 -0.008 0.000 3.284 530 L HA 0.525 4.865 4.340 0.000 0.000 0.294 530 L C 0.172 177.036 176.870 -0.009 0.000 1.183 530 L CA 0.238 55.074 54.840 -0.008 0.000 1.056 530 L CB 1.111 43.166 42.059 -0.007 0.000 1.513 530 L HN 0.440 nan 8.230 nan 0.000 0.601 531 E N 0.888 121.081 120.200 -0.012 0.000 2.367 531 E HA 0.262 4.612 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 2.361 32.050 29.700 -0.018 0.000 1.337 531 E HN -0.049 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 -0.947 175.630 176.600 -0.038 0.000 0.990 532 E CA -0.560 55.823 56.400 -0.028 0.000 0.856 532 E CB 1.485 31.171 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 0.165 4.805 4.640 0.000 0.000 0.239 533 D C -0.652 175.588 176.300 -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 41.538 40.800 -0.106 0.000 1.026 533 D HN 0.025 nan 8.370 nan 0.000 0.515 534 V N 4.178 124.047 119.914 -0.076 0.000 2.621 534 V HA -0.115 4.005 4.120 0.000 0.000 0.300 534 V C -0.076 175.920 176.094 -0.164 0.000 1.031 534 V CA 0.710 62.971 62.300 -0.064 0.000 1.210 534 V CB -0.463 31.349 31.823 -0.018 0.000 0.864 534 V HN 0.271 nan 8.190 nan 0.000 0.477 535 L N 6.617 127.754 121.223 -0.142 0.000 2.415 535 L HA 0.572 4.912 4.340 0.000 0.000 0.268 535 L C -0.612 176.190 176.870 -0.113 0.000 0.984 535 L CA -1.128 53.559 54.840 -0.255 0.000 0.853 535 L CB 0.732 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 0.045 175.954 175.900 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 39.217 38.460 0.013 0.000 1.201 536 Y HN 0.497 nan 8.280 nan 0.000 0.458 537 D N 1.587 122.083 120.400 0.160 0.000 2.341 537 D HA 0.341 4.981 4.640 0.000 0.000 0.235 537 D C -0.796 175.483 176.300 -0.036 0.000 1.265 537 D CA 0.463 54.483 54.000 0.034 0.000 0.888 537 D CB 1.113 41.901 40.800 -0.021 0.000 1.192 537 D HN 0.512 nan 8.370 nan 0.000 0.462 538 V N -0.078 119.683 119.914 -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 2.295 33.920 31.823 -0.331 0.000 1.186 538 V HN 0.746 nan 8.190 nan 0.000 0.448 539 R N 3.954 124.122 120.500 -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 2.480 32.639 30.300 -0.236 0.000 1.227 539 R HN 0.695 nan 8.270 nan 0.000 0.473 540 I N -0.087 120.383 120.570 -0.167 0.000 2.439 540 I HA 0.520 4.690 4.170 0.000 0.000 0.283 540 I C -0.998 175.002 176.117 -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 39.482 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 3.093 541 V HA 0.644 4.764 4.120 0.000 0.000 0.320 541 V C 0.526 176.550 176.094 -0.117 0.000 1.093 541 V CA -0.511 61.735 62.300 -0.090 0.000 1.016 541 V CB 1.841 33.637 31.823 -0.046 0.000 1.096 541 V HN 0.933 nan 8.190 nan 0.000 0.452 542 S N 0.347 116.039 115.700 -0.013 0.000 2.568 542 S HA 0.783 5.253 4.470 0.000 0.000 0.302 542 S C -0.262 174.409 174.600 0.117 0.000 1.082 542 S CA 0.031 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 1.157 nan 8.310 nan 0.000 0.500 543 T N -0.359 114.278 114.554 0.137 0.000 2.889 543 T HA 0.506 4.856 4.350 0.000 0.000 0.278 543 T C -0.655 174.191 174.700 0.243 0.000 0.995 543 T CA -0.782 61.445 62.100 0.213 0.000 0.966 543 T CB 0.345 69.336 68.868 0.205 0.000 1.237 543 T HN 0.595 nan 8.240 nan 0.000 0.591 544 D N 0.987 121.482 120.400 0.159 0.000 2.382 544 D HA 0.219 4.859 4.640 0.000 0.000 0.245 544 D C 0.393 176.697 176.300 0.007 0.000 1.120 544 D CA -0.050 53.967 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 1.850 122.223 120.500 -0.212 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 0.026 56.052 56.100 -0.124 0.000 1.091 545 R CB 0.242 30.389 30.300 -0.255 0.000 0.924 545 R HN 0.491 nan 8.270 nan 0.000 0.411 546 D N 1.121 121.555 120.400 0.057 0.000 2.398 546 D HA 0.016 4.656 4.640 0.000 0.000 0.264 546 D C -0.548 175.771 176.300 0.031 0.000 1.263 546 D CA -0.627 53.405 54.000 0.053 0.000 1.037 546 D CB 0.251 41.097 40.800 0.077 0.000 1.101 546 D HN 0.405 nan 8.370 nan 0.000 0.551 547 S N -1.120 114.599 115.700 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 -0.152 58.063 58.200 0.025 0.000 1.058 547 S CB 0.740 63.953 63.200 0.021 0.000 0.899 547 S HN 0.872 nan 8.310 nan 0.000 0.493 548 K N 1.042 121.461 120.400 0.032 0.000 3.500 548 K HA -0.225 4.095 4.320 0.000 0.000 0.313 548 K C 0.826 177.462 176.600 0.059 0.000 1.338 548 K CA 1.208 57.520 56.287 0.042 0.000 0.963 548 K CB -2.282 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 -0.088 108.751 108.800 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 0.048 175.061 174.900 0.187 0.000 0.979 549 G CA 0.310 45.471 45.100 0.101 0.000 0.641 549 G HN 0.319 nan 8.290 nan 0.000 0.530 550 I N 1.241 121.912 120.570 0.168 0.000 2.412 550 I HA 0.635 4.805 4.170 0.000 0.000 0.296 550 I C 1.040 177.309 176.117 0.254 0.000 0.987 550 I CA 0.090 61.517 61.300 0.210 0.000 1.180 550 I CB 1.220 39.299 38.000 0.132 0.000 1.340 550 I HN 0.143 nan 8.210 nan 0.000 0.455 551 G N 5.621 114.622 108.800 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 -0.490 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 0.200 120.662 120.400 0.103 0.000 2.345 552 K HA 0.399 4.719 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 2.428 34.892 32.500 -0.059 0.000 1.137 552 K HN 0.179 nan 8.250 nan 0.000 0.424 553 V N 5.577 125.465 119.914 -0.044 0.000 2.356 553 V HA 0.209 4.329 4.120 0.000 0.000 0.258 553 V C 0.568 176.555 176.094 -0.179 0.000 1.065 553 V CA -0.492 61.757 62.300 -0.085 0.000 0.935 553 V CB -0.382 31.459 31.823 0.030 0.000 1.061 553 V HN 0.625 nan 8.190 nan 0.000 0.484 554 I N 3.729 124.120 120.570 -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 60.338 61.300 -0.324 0.000 1.129 554 I CB 2.044 39.669 38.000 -0.625 0.000 1.308 554 I HN 0.483 nan 8.210 nan 0.000 0.466 555 I N 3.895 124.424 120.570 -0.068 0.000 2.436 555 I HA 0.556 4.726 4.170 0.000 0.000 0.289 555 I C 0.900 177.081 176.117 0.107 0.000 1.010 555 I CA -0.443 60.861 61.300 0.005 0.000 1.098 555 I CB 1.332 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 0.235 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 0.548 63.043 63.100 -1.008 0.000 0.765 557 P CB 0.279 31.554 31.700 -0.709 0.000 0.823 558 F N 0.748 120.568 119.950 -0.216 0.000 2.664 558 F HA 0.648 5.175 4.527 0.000 0.000 0.329 558 F C 0.391 176.128 175.800 -0.105 0.000 1.090 558 F CA -1.117 56.819 58.000 -0.107 0.000 0.978 558 F CB 1.291 40.300 39.000 0.016 0.000 1.378 558 F HN 0.103 nan 8.300 nan 0.000 0.495 559 A N 1.051 123.995 122.820 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 0.457 52.565 52.037 0.117 0.000 1.011 559 A CB -0.173 18.871 19.000 0.072 0.000 1.096 559 A HN 0.894 nan 8.150 nan 0.000 0.543 560 S N 0.334 116.148 115.700 0.191 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 1.864 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 1.806 46.966 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 0.104 4.744 4.640 0.000 0.000 0.234 562 D C 0.436 176.756 176.300 0.034 0.000 1.049 562 D CA 0.043 54.140 54.000 0.162 0.000 0.907 562 D CB -0.064 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 0.917 120.771 119.914 -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 1.379 32.687 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 -0.378 174.338 174.700 0.028 0.000 0.949 564 T CA -0.529 61.566 62.100 -0.007 0.000 1.101 564 T CB 0.732 69.600 68.868 0.001 0.000 0.905 564 T HN 0.729 nan 8.240 nan 0.000 0.516 565 E N 3.395 123.639 120.200 0.074 0.000 2.187 565 E HA 0.437 4.787 4.350 0.000 0.000 0.268 565 E C -0.214 176.428 176.600 0.071 0.000 0.896 565 E CA -0.988 55.476 56.400 0.106 0.000 0.766 565 E CB 1.302 31.092 29.700 0.150 0.000 1.142 565 E HN 0.772 nan 8.360 nan 0.000 0.408 566 N N 1.950 120.689 118.700 0.066 0.000 2.405 566 N HA 0.134 4.874 4.740 0.000 0.000 0.285 566 N C -0.769 174.771 175.510 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 -0.121 176.505 176.600 0.042 0.000 0.984 567 E CA 0.587 57.010 56.400 0.038 0.000 0.930 567 E CB 0.058 29.775 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 -0.070 175.483 175.510 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 2.262 122.883 120.570 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 6.179 126.040 119.800 0.101 0.000 2.451 570 Q HA 0.505 4.845 4.340 0.000 0.000 0.281 570 Q C -2.479 173.451 176.000 -0.116 0.000 1.099 570 Q CA -1.655 54.170 55.803 0.036 0.000 0.806 570 Q CB 1.915 30.668 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 -1.391 175.812 177.300 -0.162 0.000 1.168 571 P CA 0.329 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 2.512 122.693 120.300 -0.197 0.000 2.346 572 Y HA 0.350 4.900 4.550 0.000 0.000 0.330 572 Y C 0.444 176.371 175.900 0.044 0.000 1.178 572 Y CA 0.499 58.580 58.100 -0.031 0.000 1.331 572 Y CB 0.822 39.284 38.460 0.003 0.000 1.253 572 Y HN 0.279 nan 8.280 nan 0.000 0.529 573 T N 4.367 118.542 114.554 -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 61.970 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 -0.070 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 -0.196 0.000 2.678 575 N HA -0.189 4.551 4.740 0.000 0.000 0.250 575 N C -0.129 175.163 175.510 -0.364 0.000 1.136 575 N CA 1.023 53.798 53.050 -0.459 0.000 0.757 575 N CB -0.369 37.955 38.487 -0.273 0.000 1.135 575 N HN 0.618 nan 8.380 nan 0.000 0.565 576 D N 0.117 120.434 120.400 -0.138 0.000 2.706 576 D HA 0.157 4.797 4.640 0.000 0.000 0.236 576 D C 0.326 176.689 176.300 0.106 0.000 1.231 576 D CA -0.129 53.875 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 -2.119 117.825 119.950 -0.011 0.000 2.923 577 F HA 0.506 5.033 4.527 0.000 0.000 0.323 577 F C -1.029 174.725 175.800 -0.077 0.000 1.189 577 F CA -1.491 56.482 58.000 -0.045 0.000 0.930 577 F CB 0.738 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 -1.043 174.586 175.510 0.197 0.000 0.983 578 N CA -0.629 52.487 53.050 0.111 0.000 0.937 578 N CB 1.835 40.375 38.487 0.089 0.000 1.122 578 N HN 0.497 nan 8.380 nan 0.000 0.499 579 K N 1.079 121.504 120.400 0.042 0.000 2.102 579 K HA 0.388 4.708 4.320 0.000 0.000 0.244 579 K C 0.080 176.778 176.600 0.164 0.000 1.021 579 K CA -0.623 55.744 56.287 0.133 0.000 0.913 579 K CB 0.628 33.148 32.500 0.034 0.000 1.062 579 K HN 0.302 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 53.520 54.840 0.113 0.000 0.818 580 L CB 0.157 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 1.608 124.446 122.820 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 0.405 52.451 52.037 0.014 0.000 0.757 581 A CB -1.080 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 0.220 175.723 175.510 -0.012 0.000 1.275 582 N CA -0.324 52.718 53.050 -0.014 0.000 0.790 582 N CB 2.185 40.659 38.487 -0.021 0.000 1.446 582 N HN 0.365 nan 8.380 nan 0.000 0.501 583 S N -1.302 114.387 115.700 -0.018 0.000 2.744 583 S HA 0.270 4.740 4.470 0.000 0.000 0.265 583 S C -0.832 173.758 174.600 -0.017 0.000 1.065 583 S CA -0.298 57.895 58.200 -0.011 0.000 1.191 583 S CB 0.642 63.839 63.200 -0.006 0.000 1.150 583 S HN 0.478 nan 8.310 nan 0.000 0.646 584 D N 1.239 121.618 120.400 -0.034 0.000 2.326 584 D HA 0.408 5.048 4.640 0.000 0.000 0.248 584 D C 0.224 176.493 176.300 -0.053 0.000 1.001 584 D CA -0.368 53.603 54.000 -0.048 0.000 0.961 584 D CB 1.276 42.025 40.800 -0.086 0.000 1.183 584 D HN 0.197 nan 8.370 nan 0.000 0.502 585 G N 0.998 109.770 108.800 -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 0.046 174.907 174.900 -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 1.854 122.302 120.500 -0.086 0.000 2.473 586 R HA 0.296 4.636 4.340 0.000 0.000 0.303 586 R C -1.007 175.250 176.300 -0.072 0.000 1.002 586 R CA -0.645 55.371 56.100 -0.140 0.000 0.884 586 R CB 1.776 31.887 30.300 -0.314 0.000 1.173 586 R HN 0.484 nan 8.270 nan 0.000 0.464 587 D N 1.700 122.100 120.400 0.001 0.000 2.740 587 D HA 0.010 4.650 4.640 0.000 0.000 0.305 587 D C -0.662 175.781 176.300 0.238 0.000 1.583 587 D CA -0.445 53.647 54.000 0.153 0.000 0.790 587 D CB 0.459 41.354 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 -0.855 175.921 176.600 0.294 0.000 1.037 588 K CA -0.554 55.864 56.287 0.218 0.000 0.980 588 K CB 0.852 33.507 32.500 0.258 0.000 1.280 588 K HN 0.074 nan 8.250 nan 0.000 0.451 589 Y N 1.063 121.480 120.300 0.196 0.000 2.335 589 Y HA 0.304 4.854 4.550 0.000 0.000 0.323 589 Y C 0.064 176.030 175.900 0.110 0.000 1.224 589 Y CA -0.772 57.467 58.100 0.232 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 -0.513 119.920 120.300 0.222 0.000 2.602 590 Y HA 0.601 5.151 4.550 0.000 0.000 0.342 590 Y C -0.724 175.188 175.900 0.020 0.000 1.029 590 Y CA -1.571 56.604 58.100 0.124 0.000 1.080 590 Y CB 1.460 39.948 38.460 0.047 0.000 1.284 590 Y HN 0.154 nan 8.280 nan 0.000 0.485 591 V N 4.333 124.351 119.914 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 0.476 32.344 31.823 0.074 0.000 0.985 591 V HN 0.628 nan 8.190 nan 0.000 0.443 592 I N 1.369 121.959 120.570 0.034 0.000 3.436 592 I HA 0.949 5.119 4.170 0.000 0.000 0.300 592 I C 1.136 177.325 176.117 0.120 0.000 1.131 592 I CA -0.687 60.659 61.300 0.077 0.000 1.001 592 I CB 1.306 39.337 38.000 0.052 0.000 1.305 592 I HN 0.728 nan 8.210 nan 0.000 0.494 593 G N 2.025 110.958 108.800 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 -0.294 174.717 174.900 0.184 0.000 1.389 593 G CA 1.207 46.482 45.100 0.293 0.000 0.877 593 G HN 1.293 nan 8.290 nan 0.000 0.524 594 E N -2.578 117.734 120.200 0.187 0.000 2.393 594 E HA 0.404 4.754 4.350 0.000 0.000 0.282 594 E C -1.651 174.998 176.600 0.082 0.000 1.096 594 E CA -1.060 55.407 56.400 0.111 0.000 0.866 594 E CB 0.530 30.288 29.700 0.096 0.000 1.232 594 E HN 0.541 nan 8.360 nan 0.000 0.431 595 I N 1.534 122.114 120.570 0.016 0.000 2.331 595 I HA 0.279 4.449 4.170 0.000 0.000 0.292 595 I C -0.035 176.042 176.117 -0.067 0.000 0.998 595 I CA -0.380 60.854 61.300 -0.110 0.000 1.267 595 I CB 0.875 38.623 38.000 -0.422 0.000 1.386 595 I HN 0.554 nan 8.210 nan 0.000 0.476 596 N N 4.272 122.950 118.700 -0.036 0.000 2.645 596 N HA 0.210 4.950 4.740 0.000 0.000 0.233 596 N C 0.578 176.115 175.510 0.046 0.000 1.058 596 N CA -0.237 52.837 53.050 0.040 0.000 0.942 596 N CB 0.291 38.804 38.487 0.044 0.000 1.210 596 N HN 0.487 nan 8.380 nan 0.000 0.512 597 Y N 3.082 123.425 120.300 0.071 0.000 2.081 597 Y HA -0.171 4.379 4.550 0.000 0.000 0.280 597 Y C -0.659 175.281 175.900 0.066 0.000 1.163 597 Y CA 1.758 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 0.753 178.106 177.300 0.089 0.000 1.151 598 P CA 2.016 65.193 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 0.013 52.079 52.037 0.048 0.000 0.870 599 A CB -1.371 17.650 19.000 0.035 0.000 0.927 599 A HN 0.242 nan 8.150 nan 0.000 0.497 600 D N 0.312 120.749 120.400 0.061 0.000 4.847 600 D HA -0.125 4.515 4.640 0.000 0.000 0.182 600 D C -0.230 176.083 176.300 0.021 0.000 1.235 600 D CA 1.279 55.312 54.000 0.055 0.000 0.808 600 D CB -1.661 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 -0.250 119.665 119.914 0.002 0.000 2.735 601 V HA 0.712 4.832 4.120 0.000 0.000 0.310 601 V C 0.482 176.571 176.094 -0.008 0.000 1.061 601 V CA -1.194 61.099 62.300 -0.011 0.000 0.913 601 V CB 2.305 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 4.080 124.642 120.570 -0.014 0.000 2.468 602 I HA 0.472 4.642 4.170 0.000 0.000 0.284 602 I C -1.445 174.681 176.117 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 0.048 0.000 0.984 603 Y CA -0.596 57.441 58.100 -0.106 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 5.875 126.824 121.300 -0.585 0.000 3.137 604 W HA 0.581 5.241 4.660 0.000 0.000 0.324 604 W C -2.451 173.674 176.519 -0.657 0.000 1.253 604 W CA -1.226 55.886 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 0.434 175.851 175.510 -0.154 0.000 1.188 605 N CA -0.409 52.549 53.050 -0.154 0.000 0.835 605 N CB 1.203 39.663 38.487 -0.044 0.000 1.420 605 N HN 0.546 nan 8.380 nan 0.000 0.542 606 I N 1.942 122.231 120.570 -0.467 0.000 2.381 606 I HA -0.259 3.911 4.170 0.000 0.000 0.255 606 I C 2.337 178.276 176.117 -0.296 0.000 1.140 606 I CA 1.256 62.222 61.300 -0.555 0.000 1.404 606 I CB -1.562 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 0.941 123.639 122.820 -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 1.530 53.646 52.037 0.131 0.000 0.640 607 A CB -0.694 18.439 19.000 0.221 0.000 0.811 607 A HN 0.430 nan 8.150 nan 0.000 0.451 608 K N -0.415 120.010 120.400 0.043 0.000 2.589 608 K HA -0.061 4.259 4.320 0.000 0.000 0.195 608 K C 0.809 177.436 176.600 0.046 0.000 1.040 608 K CA 1.232 57.555 56.287 0.060 0.000 0.950 608 K CB -0.487 32.060 32.500 0.078 0.000 0.781 608 K HN 0.897 nan 8.250 nan 0.000 0.486 609 I N -3.873 116.710 120.570 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 60.529 61.300 -0.020 0.000 1.107 609 I CB 0.365 38.299 38.000 -0.109 0.000 1.345 609 I HN -0.099 nan 8.210 nan 0.000 0.531 610 N N 2.749 121.473 118.700 0.041 0.000 2.708 610 N HA -0.131 4.609 4.740 0.000 0.000 0.255 610 N C -0.933 174.623 175.510 0.078 0.000 1.046 610 N CA 0.779 53.864 53.050 0.058 0.000 0.715 610 N CB -1.273 37.227 38.487 0.022 0.000 0.895 610 N HN 0.583 nan 8.380 nan 0.000 0.545 611 L N 0.743 122.076 121.223 0.184 0.000 2.471 611 L HA 0.244 4.584 4.340 0.000 0.000 0.263 611 L C 0.411 177.583 176.870 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 43.824 42.059 0.322 0.000 1.203 611 L HN 0.119 nan 8.230 nan 0.000 0.429 612 T N -1.628 113.099 114.554 0.290 0.000 2.900 612 T HA 0.045 4.395 4.350 0.000 0.000 0.307 612 T C 1.386 176.236 174.700 0.250 0.000 1.065 612 T CA -0.427 61.768 62.100 0.159 0.000 1.105 612 T CB 1.550 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 1.305 116.932 115.700 -0.122 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 1.823 60.114 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 1.093 121.375 120.200 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 29.595 29.700 0.018 0.000 0.737 614 E HN 0.344 nan 8.360 nan 0.000 0.464 615 K N -0.364 120.068 120.400 0.053 0.000 2.365 615 K HA 0.004 4.324 4.320 0.000 0.000 0.199 615 K C -0.124 176.251 176.600 -0.375 0.000 1.045 615 K CA 0.419 56.573 56.287 -0.222 0.000 0.962 615 K CB 0.076 32.411 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 0.194 0.000 2.458 616 F HA 0.228 4.755 4.527 0.000 0.000 0.336 616 F C 0.528 176.287 175.800 -0.069 0.000 1.114 616 F CA -0.969 57.090 58.000 0.097 0.000 0.987 616 F CB 1.213 40.247 39.000 0.056 0.000 1.130 616 F HN -0.188 nan 8.300 nan 0.000 0.458 617 E N 3.697 123.938 120.200 0.069 0.000 2.261 617 E HA 0.329 4.679 4.350 0.000 0.000 0.308 617 E C -0.461 176.102 176.600 -0.061 0.000 1.400 617 E CA -0.159 56.238 56.400 -0.006 0.000 1.542 617 E CB 0.232 29.923 29.700 -0.016 0.000 1.369 617 E HN 0.495 nan 8.360 nan 0.000 0.493 618 V N -2.510 117.278 119.914 -0.209 0.000 3.230 618 V HA 0.311 4.431 4.120 0.000 0.000 0.302 618 V C -0.173 175.730 176.094 -0.318 0.000 1.421 618 V CA -0.924 61.215 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 0.145 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 0.879 56.743 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 1.001 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 0.743 5.093 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 0.068 0.000 0.999 620 T CB 0.992 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 0.054 120.685 120.570 0.101 0.000 3.467 621 I HA 0.847 5.017 4.170 0.000 0.000 0.314 621 I C -1.597 174.586 176.117 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 1.562 121.816 120.200 0.089 0.000 2.246 622 E HA 0.559 4.909 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 2.928 32.546 29.700 -0.137 0.000 1.180 622 E HN 0.391 nan 8.360 nan 0.000 0.416 623 L N 3.694 124.801 121.223 -0.194 0.000 2.296 623 L HA 0.455 4.795 4.340 0.000 0.000 0.286 623 L C -1.527 175.259 176.870 -0.140 0.000 1.023 623 L CA -0.320 54.497 54.840 -0.038 0.000 0.812 623 L CB 0.182 42.331 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 -0.532 57.621 58.100 0.088 0.000 1.246 624 Y CB 2.019 40.500 38.460 0.035 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 -1.269 56.898 58.200 -0.056 0.000 0.844 625 S CB 0.494 63.545 63.200 -0.249 0.000 1.043 625 S HN 0.502 nan 8.310 nan 0.000 0.457 626 D N 3.255 123.630 120.400 -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 -0.658 53.325 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 0.246 nan 8.370 nan 0.000 0.457 627 P HA 0.025 nan 4.420 nan 0.000 0.271 627 P C 0.585 177.897 177.300 0.019 0.000 1.233 627 P CA -0.217 62.872 63.100 -0.019 0.000 0.789 627 P CB 0.676 32.375 31.700 -0.001 0.000 0.951 628 T N -1.374 113.205 114.554 0.043 0.000 2.894 628 T HA 0.022 4.372 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 1.263 63.393 62.100 0.051 0.000 1.141 628 T CB -0.297 68.612 68.868 0.068 0.000 0.873 628 T HN 0.464 nan 8.240 nan 0.000 0.449 629 D N 0.810 121.244 120.400 0.057 0.000 2.569 629 D HA 0.340 4.980 4.640 0.000 0.000 0.266 629 D C -0.245 176.075 176.300 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 41.498 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 -0.714 175.565 176.300 -0.035 0.000 1.173 630 D CA 0.147 54.155 54.000 0.014 0.000 0.831 630 D CB 0.765 41.566 40.800 0.001 0.000 1.001 630 D HN -0.066 nan 8.370 nan 0.000 0.499 631 V N 2.362 122.230 119.914 -0.077 0.000 2.409 631 V HA 0.417 4.537 4.120 0.000 0.000 0.290 631 V C 0.011 175.832 176.094 -0.455 0.000 1.017 631 V CA -1.039 61.118 62.300 -0.239 0.000 0.841 631 V CB 1.800 33.484 31.823 -0.232 0.000 1.003 631 V HN 0.033 nan 8.190 nan 0.000 0.426 632 I N 1.688 122.008 120.570 -0.416 0.000 2.693 632 I HA 0.846 5.016 4.170 0.000 0.000 0.303 632 I C -1.328 174.484 176.117 -0.507 0.000 1.025 632 I CA -0.412 60.662 61.300 -0.377 0.000 1.086 632 I CB 2.105 40.078 38.000 -0.045 0.000 1.268 632 I HN 0.369 nan 8.210 nan 0.000 0.440 633 F N 1.879 121.866 119.950 0.061 0.000 2.561 633 F HA 0.724 5.251 4.527 0.000 0.000 0.321 633 F C 0.420 176.231 175.800 0.017 0.000 1.065 633 F CA -0.570 57.452 58.000 0.036 0.000 0.934 633 F CB 2.401 41.419 39.000 0.030 0.000 1.215 633 F HN 0.653 nan 8.300 nan 0.000 0.471 634 T N -0.921 113.757 114.554 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 71.690 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 0.904 121.193 120.400 -0.184 0.000 2.433 636 D HA 0.116 4.757 4.640 0.000 0.000 0.274 636 D C 0.732 176.580 176.300 -0.754 0.000 1.344 636 D CA 2.010 55.767 54.000 -0.406 0.000 0.989 636 D CB 0.264 40.814 40.800 -0.417 0.000 1.116 636 D HN 0.763 nan 8.370 nan 0.000 0.533 637 G N 2.410 110.891 108.800 -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 0.503 175.348 174.900 -0.091 0.000 0.975 637 G CA 0.440 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 -0.400 115.220 115.700 -0.133 0.000 2.562 638 S HA 0.730 5.200 4.470 0.000 0.000 0.275 638 S C -0.295 174.181 174.600 -0.207 0.000 1.281 638 S CA -0.271 57.834 58.200 -0.157 0.000 1.045 638 S CB 2.132 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 3.152 124.177 121.223 -0.330 0.000 2.464 639 L HA 0.610 4.950 4.340 0.000 0.000 0.266 639 L C -1.370 175.372 176.870 -0.213 0.000 0.965 639 L CA -0.317 54.270 54.840 -0.422 0.000 0.833 639 L CB 1.412 43.036 42.059 -0.724 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 0.633 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 2.164 33.961 31.823 -0.043 0.000 1.045 641 V HN 0.511 nan 8.190 nan 0.000 0.428 642 F N 5.480 125.142 119.950 -0.481 0.000 2.308 642 F HA 0.623 5.150 4.527 0.000 0.000 0.370 642 F C 0.372 175.968 175.800 -0.340 0.000 1.100 642 F CA -0.065 57.484 58.000 -0.751 0.000 1.108 642 F CB 0.968 38.903 39.000 -1.774 0.000 1.293 642 F HN 0.493 nan 8.300 nan 0.000 0.478 643 E N 5.118 125.009 120.200 -0.515 0.000 3.167 643 E HA 0.040 4.390 4.350 0.000 0.000 0.212 643 E C 0.132 176.389 176.600 -0.571 0.000 1.143 643 E CA -0.021 56.110 56.400 -0.449 0.000 1.002 643 E CB 0.867 30.400 29.700 -0.277 0.000 1.315 643 E HN 0.837 nan 8.360 nan 0.000 0.422 644 N N 1.282 119.464 118.700 -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 1.047 53.638 53.050 -0.766 0.000 0.887 644 N CB 0.405 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 1.243 177.430 176.300 -0.187 0.000 1.049 645 D CA 0.384 54.270 54.000 -0.190 0.000 0.907 645 D CB -0.003 40.721 40.800 -0.127 0.000 0.891 645 D HN 0.423 nan 8.370 nan 0.000 0.531 646 L N -1.664 119.414 121.223 -0.242 0.000 3.227 646 L HA 0.319 4.659 4.340 0.000 0.000 0.287 646 L C 0.027 176.724 176.870 -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 0.639 120.917 120.500 -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 -1.850 53.938 56.100 -0.519 0.000 1.673 647 R CB 0.269 30.207 30.300 -0.605 0.000 1.258 647 R HN 0.003 nan 8.270 nan 0.000 0.650 648 P HA -0.055 nan 4.420 nan 0.000 0.231 648 P C 0.264 177.445 177.300 -0.200 0.000 1.168 648 P CA 0.573 63.526 63.100 -0.245 0.000 0.779 648 P CB 0.274 31.864 31.700 -0.182 0.000 0.844 649 Q N -1.353 118.264 119.800 -0.306 0.000 2.439 649 Q HA -0.112 4.228 4.340 0.000 0.000 0.211 649 Q C 0.871 176.847 176.000 -0.041 0.000 0.978 649 Q CA 1.134 56.801 55.803 -0.227 0.000 0.897 649 Q CB -0.876 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 0.140 120.403 120.300 -0.062 0.000 2.555 650 Y HA 0.388 4.938 4.550 0.000 0.000 0.259 650 Y C 0.277 176.202 175.900 0.042 0.000 1.179 650 Y CA -0.777 57.316 58.100 -0.011 0.000 1.230 650 Y CB 0.950 39.389 38.460 -0.035 0.000 1.146 650 Y HN 0.077 nan 8.280 nan 0.000 0.526 651 L N 1.180 122.500 121.223 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 2.639 117.242 114.554 0.081 0.000 2.916 652 T HA 0.636 4.986 4.350 0.000 0.000 0.298 652 T C -0.760 173.969 174.700 0.049 0.000 1.031 652 T CA -0.576 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 3.166 123.757 120.570 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 60.405 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 0.652 nan 8.210 nan 0.000 0.444 654 D N 7.509 127.926 120.400 0.028 0.000 2.303 654 D HA 0.508 5.148 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 2.315 43.120 40.800 0.009 0.000 1.109 654 D HN 0.115 nan 8.370 nan 0.000 0.496 655 L N 1.178 122.449 121.223 0.079 0.000 2.375 655 L HA 0.412 4.752 4.340 0.000 0.000 0.268 655 L C 0.510 177.496 176.870 0.193 0.000 1.058 655 L CA -0.372 54.567 54.840 0.165 0.000 0.803 655 L CB 0.853 43.020 42.059 0.181 0.000 1.212 655 L HN 0.323 nan 8.230 nan 0.000 0.451 656 E N 1.870 122.224 120.200 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 -1.829 54.649 56.400 0.130 0.000 0.801 656 E CB 1.819 31.591 29.700 0.120 0.000 1.270 656 E HN 0.251 nan 8.360 nan 0.000 0.414 657 P HA 0.256 nan 4.420 nan 0.000 0.286 657 P C -0.939 176.175 177.300 -0.309 0.000 1.269 657 P CA -0.437 62.281 63.100 -0.637 0.000 0.787 657 P CB 0.653 32.153 31.700 -0.332 0.000 0.920 658 I N 1.784 122.156 120.570 -0.331 0.000 2.603 658 I HA 0.421 4.591 4.170 0.000 0.000 0.300 658 I C 1.061 177.110 176.117 -0.114 0.000 1.017 658 I CA -0.126 61.088 61.300 -0.143 0.000 1.098 658 I CB 1.602 39.544 38.000 -0.095 0.000 1.279 658 I HN 0.279 nan 8.210 nan 0.000 0.437 659 S N 2.288 117.954 115.700 -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 0.698 120.493 119.800 -0.007 0.000 3.335 660 Q HA 0.374 4.714 4.340 0.000 0.000 0.185 660 Q C -0.889 175.116 176.000 0.007 0.000 0.811 660 Q CA 0.060 55.862 55.803 -0.003 0.000 1.205 660 Q CB 1.218 29.953 28.738 -0.005 0.000 1.580 660 Q HN 0.358 nan 8.270 nan 0.000 0.587 661 L N -0.152 121.082 121.223 0.019 0.000 5.628 661 L HA 0.082 4.422 4.340 0.000 0.000 0.576 661 L C 0.339 177.243 176.870 0.056 0.000 0.620 661 L CA 0.750 55.606 54.840 0.027 0.000 2.455 661 L CB -0.167 41.892 42.059 0.000 0.000 2.059 661 L HN 0.761 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 0.931 57.376 56.400 0.076 0.000 1.078 662 E CB -0.473 29.277 29.700 0.084 0.000 1.080 662 E HN 0.519 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 -1.356 174.068 175.328 0.161 0.000 1.190 663 H CA -0.073 56.031 56.048 0.094 0.000 1.637 663 H CB -0.054 29.745 29.762 0.062 0.000 2.214 663 H HN 0.406 nan 8.280 nan 0.000 0.451 664 H N 3.384 122.560 119.070 0.178 0.000 2.924 664 H HA 0.446 5.002 4.556 0.000 0.000 0.229 664 H C -0.252 175.235 175.328 0.266 0.000 1.345 664 H CA -0.180 55.974 56.048 0.177 0.000 1.044 664 H CB 0.344 30.153 29.762 0.079 0.000 2.221 664 H HN 0.725 nan 8.280 nan 0.000 0.574 665 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